data_15332 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15332 _Entry.Title ; Solution sturcture of human MEKK3 PB1 domain cis isomer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-27 _Entry.Accession_date 2007-06-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Mitogen Activated Protein Kinase Kinase Kinase 3 PB1 domain (Residues 42-126) cis isomer' _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 Hu Qi . . . 15332 2 Zhang Jiahai . . . 15332 3 Wu Jihui . . . 15332 4 Shi Yunyu . . . 15332 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 . 'not applicable' 'not applicable' . 15332 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'kinase signaling domain' . 15332 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15332 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 348 15332 '15N chemical shifts' 93 15332 '1H chemical shifts' 619 15332 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 . . 2008-09-11 2007-06-27 update BMRB 'complete entry citation' 15332 1 . . 2007-10-29 2007-06-27 original author 'original release' 15332 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JRH 'BMRB Entry Tracking System' 15332 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15332 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17985933 _Citation.Full_citation . _Citation.Title 'Insight into the Binding Properties of MEKK3 PB1 to MEK5 PB1 from Its Solution Structure' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 47 _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 13478 _Citation.Page_last 13489 _Citation.Year 2007 _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 Hu Qi . . . 15332 1 2 Shen Weiqun . . . 15332 1 3 Huang Hongda . . . 15332 1 4 Liu Jiangxin . . . 15332 1 5 Zhang Jiahai . . . 15332 1 6 Huang Xiaojuan . . . 15332 1 7 Wu Jihui . . . 15332 1 8 Shi Yunyu . . . 15332 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15332 _Assembly.ID 1 _Assembly.Name 'MEKK3 PB1-cis' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'MEKK3 PB1-cis' 1 $MEKK3_PB1-cis A . yes native yes no . . . 15332 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MEKK3_PB1-cis _Entity.Sf_category entity _Entity.Sf_framecode MEKK3_PB1-cis _Entity.Entry_ID 15332 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MEKK3_PB1-cis _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 ; MQSDVRIKFEHNGERRIIAF SRPVKYEDVEHKVTTVFGQP LDLHYMNNELSILLKNQDDL DKAIDILDRSSSMKSLRILL LSQDRNLEHHHHHH ; _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-26 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 15355 . Mitogen-activated_protein_kinase_kinase_kinase_3 . . . . . 100.00 94 100.00 100.00 1.38e-59 . . . . 15332 1 2 no PDB 2C60 . "Crystal Structure Of Human Mitogen-Activated Protein Kinase Kinase Kinase 3 Isoform 2 Phox Domain At 1.25 A Resolution" . . . . . 88.30 111 97.59 97.59 2.19e-48 . . . . 15332 1 3 no PDB 2JRH . "Solution Sturcture Of Human Mekk3 Pb1 Domain Cis Isomer" . . . . . 100.00 94 100.00 100.00 1.38e-59 . . . . 15332 1 4 no PDB 2O2V . "Crystal Structure Of The Complex Of Human Mitogen Activated Protein Kinase Kinase 5 Phox Domain (Map2k5-Phox) With Human Mitoge" . . . . . 88.30 90 100.00 100.00 5.35e-51 . . . . 15332 1 5 no PDB 2PPH . "Solution Structure Of Human Mekk3 Pb1 Domain" . . . . . 100.00 94 100.00 100.00 1.38e-59 . . . . 15332 1 6 no PDB 4Y5O . "Ccm2 Hhd In Complex With Mekk3 Npb1" . . . . . 88.30 126 100.00 100.00 7.14e-51 . . . . 15332 1 7 no DBJ BAD90481 . "mKIAA4031 protein [Mus musculus]" . . . . . 90.43 374 98.82 100.00 3.11e-50 . . . . 15332 1 8 no DBJ BAE23244 . "unnamed protein product [Mus musculus]" . . . . . 90.43 626 98.82 100.00 1.27e-48 . . . . 15332 1 9 no DBJ BAG37709 . "unnamed protein product [Homo sapiens]" . . . . . 90.43 626 100.00 100.00 5.32e-49 . . . . 15332 1 10 no DBJ BAG73407 . "mitogen-activated protein kinase kinase kinase 3 [synthetic construct]" . . . . . 89.36 657 100.00 100.00 2.63e-48 . . . . 15332 1 11 no EMBL CAD38973 . "hypothetical protein [Homo sapiens]" . . . . . 89.36 657 100.00 100.00 2.63e-48 . . . . 15332 1 12 no EMBL CAL37711 . "hypothetical protein [synthetic construct]" . . . . . 89.36 657 100.00 100.00 2.63e-48 . . . . 15332 1 13 no GB AAB03535 . "MEK Kinase 3 [Mus musculus]" . . . . . 90.43 626 98.82 100.00 1.36e-48 . . . . 15332 1 14 no GB AAB41729 . "MEK kinase 3 [Homo sapiens]" . . . . . 90.43 626 100.00 100.00 5.54e-49 . . . . 15332 1 15 no GB AAH08336 . "Unknown (protein for IMAGE:3506235), partial [Homo sapiens]" . . . . . 90.43 594 100.00 100.00 4.39e-49 . . . . 15332 1 16 no GB AAH23781 . "Mitogen-activated protein kinase kinase kinase 3 [Mus musculus]" . . . . . 90.43 626 98.82 100.00 1.36e-48 . . . . 15332 1 17 no GB AAH90859 . "Mitogen-activated protein kinase kinase kinase 3 [Homo sapiens]" . . . . . 90.43 626 100.00 100.00 5.32e-49 . . . . 15332 1 18 no REF NP_001100528 . "mitogen-activated protein kinase kinase kinase 3 [Rattus norvegicus]" . . . . . 90.43 626 97.65 100.00 3.15e-48 . . . . 15332 1 19 no REF NP_001244715 . "mitogen-activated protein kinase kinase kinase 3 [Macaca mulatta]" . . . . . 89.36 657 100.00 100.00 2.63e-48 . . . . 15332 1 20 no REF NP_002392 . "mitogen-activated protein kinase kinase kinase 3 isoform 2 [Homo sapiens]" . . . . . 90.43 626 100.00 100.00 5.32e-49 . . . . 15332 1 21 no REF NP_036077 . "mitogen-activated protein kinase kinase kinase 3 [Mus musculus]" . . . . . 90.43 626 98.82 100.00 1.36e-48 . . . . 15332 1 22 no REF NP_976226 . "mitogen-activated protein kinase kinase kinase 3 isoform 1 [Homo sapiens]" . . . . . 89.36 657 100.00 100.00 2.63e-48 . . . . 15332 1 23 no SP Q61084 . "RecName: Full=Mitogen-activated protein kinase kinase kinase 3; AltName: Full=MAPK/ERK kinase kinase 3; Short=MEK kinase 3; Sho" . . . . . 90.43 626 98.82 100.00 1.36e-48 . . . . 15332 1 24 no SP Q99759 . "RecName: Full=Mitogen-activated protein kinase kinase kinase 3; AltName: Full=MAPK/ERK kinase kinase 3; Short=MEK kinase 3; Sho" . . . . . 90.43 626 100.00 100.00 5.32e-49 . . . . 15332 1 25 no TPG DAA18328 . "TPA: mitogen-activated protein kinase kinase kinase 1-like [Bos taurus]" . . . . . 89.36 754 97.62 98.81 2.00e-46 . . . . 15332 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 0 MET . 15332 1 2 1 GLN . 15332 1 3 2 SER . 15332 1 4 3 ASP . 15332 1 5 4 VAL . 15332 1 6 5 ARG . 15332 1 7 6 ILE . 15332 1 8 7 LYS . 15332 1 9 8 PHE . 15332 1 10 9 GLU . 15332 1 11 10 HIS . 15332 1 12 11 ASN . 15332 1 13 12 GLY . 15332 1 14 13 GLU . 15332 1 15 14 ARG . 15332 1 16 15 ARG . 15332 1 17 16 ILE . 15332 1 18 17 ILE . 15332 1 19 18 ALA . 15332 1 20 19 PHE . 15332 1 21 20 SER . 15332 1 22 21 ARG . 15332 1 23 22 PRO . 15332 1 24 23 VAL . 15332 1 25 24 LYS . 15332 1 26 25 TYR . 15332 1 27 26 GLU . 15332 1 28 27 ASP . 15332 1 29 28 VAL . 15332 1 30 29 GLU . 15332 1 31 30 HIS . 15332 1 32 31 LYS . 15332 1 33 32 VAL . 15332 1 34 33 THR . 15332 1 35 34 THR . 15332 1 36 35 VAL . 15332 1 37 36 PHE . 15332 1 38 37 GLY . 15332 1 39 38 GLN . 15332 1 40 39 PRO . 15332 1 41 40 LEU . 15332 1 42 41 ASP . 15332 1 43 42 LEU . 15332 1 44 43 HIS . 15332 1 45 44 TYR . 15332 1 46 45 MET . 15332 1 47 46 ASN . 15332 1 48 47 ASN . 15332 1 49 48 GLU . 15332 1 50 49 LEU . 15332 1 51 50 SER . 15332 1 52 51 ILE . 15332 1 53 52 LEU . 15332 1 54 53 LEU . 15332 1 55 54 LYS . 15332 1 56 55 ASN . 15332 1 57 56 GLN . 15332 1 58 57 ASP . 15332 1 59 58 ASP . 15332 1 60 59 LEU . 15332 1 61 60 ASP . 15332 1 62 61 LYS . 15332 1 63 62 ALA . 15332 1 64 63 ILE . 15332 1 65 64 ASP . 15332 1 66 65 ILE . 15332 1 67 66 LEU . 15332 1 68 67 ASP . 15332 1 69 68 ARG . 15332 1 70 69 SER . 15332 1 71 70 SER . 15332 1 72 71 SER . 15332 1 73 72 MET . 15332 1 74 73 LYS . 15332 1 75 74 SER . 15332 1 76 75 LEU . 15332 1 77 76 ARG . 15332 1 78 77 ILE . 15332 1 79 78 LEU . 15332 1 80 79 LEU . 15332 1 81 80 LEU . 15332 1 82 81 SER . 15332 1 83 82 GLN . 15332 1 84 83 ASP . 15332 1 85 84 ARG . 15332 1 86 85 ASN . 15332 1 87 86 LEU . 15332 1 88 87 GLU . 15332 1 89 88 HIS . 15332 1 90 89 HIS . 15332 1 91 90 HIS . 15332 1 92 91 HIS . 15332 1 93 92 HIS . 15332 1 94 93 HIS . 15332 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 . MET 1 1 15332 1 . GLN 2 2 15332 1 . SER 3 3 15332 1 . ASP 4 4 15332 1 . VAL 5 5 15332 1 . ARG 6 6 15332 1 . ILE 7 7 15332 1 . LYS 8 8 15332 1 . PHE 9 9 15332 1 . GLU 10 10 15332 1 . HIS 11 11 15332 1 . ASN 12 12 15332 1 . GLY 13 13 15332 1 . GLU 14 14 15332 1 . ARG 15 15 15332 1 . ARG 16 16 15332 1 . ILE 17 17 15332 1 . ILE 18 18 15332 1 . ALA 19 19 15332 1 . PHE 20 20 15332 1 . SER 21 21 15332 1 . ARG 22 22 15332 1 . PRO 23 23 15332 1 . VAL 24 24 15332 1 . LYS 25 25 15332 1 . TYR 26 26 15332 1 . GLU 27 27 15332 1 . ASP 28 28 15332 1 . VAL 29 29 15332 1 . GLU 30 30 15332 1 . HIS 31 31 15332 1 . LYS 32 32 15332 1 . VAL 33 33 15332 1 . THR 34 34 15332 1 . THR 35 35 15332 1 . VAL 36 36 15332 1 . PHE 37 37 15332 1 . GLY 38 38 15332 1 . GLN 39 39 15332 1 . PRO 40 40 15332 1 . LEU 41 41 15332 1 . ASP 42 42 15332 1 . LEU 43 43 15332 1 . HIS 44 44 15332 1 . TYR 45 45 15332 1 . MET 46 46 15332 1 . ASN 47 47 15332 1 . ASN 48 48 15332 1 . GLU 49 49 15332 1 . LEU 50 50 15332 1 . SER 51 51 15332 1 . ILE 52 52 15332 1 . LEU 53 53 15332 1 . LEU 54 54 15332 1 . LYS 55 55 15332 1 . ASN 56 56 15332 1 . GLN 57 57 15332 1 . ASP 58 58 15332 1 . ASP 59 59 15332 1 . LEU 60 60 15332 1 . ASP 61 61 15332 1 . LYS 62 62 15332 1 . ALA 63 63 15332 1 . ILE 64 64 15332 1 . ASP 65 65 15332 1 . ILE 66 66 15332 1 . LEU 67 67 15332 1 . ASP 68 68 15332 1 . ARG 69 69 15332 1 . SER 70 70 15332 1 . SER 71 71 15332 1 . SER 72 72 15332 1 . MET 73 73 15332 1 . LYS 74 74 15332 1 . SER 75 75 15332 1 . LEU 76 76 15332 1 . ARG 77 77 15332 1 . ILE 78 78 15332 1 . LEU 79 79 15332 1 . LEU 80 80 15332 1 . LEU 81 81 15332 1 . SER 82 82 15332 1 . GLN 83 83 15332 1 . ASP 84 84 15332 1 . ARG 85 85 15332 1 . ASN 86 86 15332 1 . LEU 87 87 15332 1 . GLU 88 88 15332 1 . HIS 89 89 15332 1 . HIS 90 90 15332 1 . HIS 91 91 15332 1 . HIS 92 92 15332 1 . HIS 93 93 15332 1 . HIS 94 94 15332 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 15332 _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 $MEKK3_PB1-cis . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15332 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 15332 _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 $MEKK3_PB1-cis . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET22b . . . . . . 15332 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15332 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5mM 15N,13C-labeled MEKK3 PB1 50mM phosphate buffer (pH 6.0), 1mM EDTA,10%(v/v) D2O' _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 'MEKK3 PB1-cis' '[U-100% 13C; U-100% 15N]' . . 1 $MEKK3_PB1-cis . . 0.5 . . mM . . . . 15332 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 15332 1 3 EDTA . . . . . . . 1 . . mM . . . . 15332 1 4 H2O . . . . . . . 90 . . % . . . . 15332 1 5 D2O . . . . . . . 10 . . % . . . . 15332 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15332 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5mM 15N,13C-labeled MEKK3 PB1 50mM phosphate buffer (pH 6.0), 1mM EDTA,10%(v/v) D2O' _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 'MEKK3 PB1-cis' '[U-100% 15N]' . . 1 $MEKK3_PB1-cis . . 0.8 . . mM . . . . 15332 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 15332 2 3 EDTA . . . . . . . 1 . . mM . . . . 15332 2 4 H2O . . . . . . . 90 . . % . . . . 15332 2 5 D2O . . . . . . . 10 . . % . . . . 15332 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15332 _Sample_condition_list.ID 1 _Sample_condition_list.Details '0.5mM 15N,13C-labeled MEKK3 PB1 50mM phosphate buffer (pH 6.0), 1mM EDTA,10%(v/v) D2O' 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' 0.05 . M 15332 1 pH 6.0 . pH 15332 1 pressure 1 . atm 15332 1 temperature 298 . K 15332 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15332 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15332 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15332 1 'Koradi, Billeter and Wuthrich' . . 15332 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15332 1 processing 15332 1 'structure solution' 15332 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15332 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15332 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15332 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 600 . . . 15332 1 2 spectrometer_2 Bruker DMX . 500 . . . 15332 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 15332 _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' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 1 2 '3D CBCA(CO)NH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 1 3 '3D C(CO)NH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 1 4 '3D HNCO' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 1 5 '3D HBHA(CO)NH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 1 6 '3D H(CCO)NH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 1 7 '3D HCCH-TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 1 8 '3D HCCH-COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 1 9 '3D 1H-15N NOESY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 1 10 '3D 1H-13C NOESY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15332 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 15332 _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 water protons . . . . ppm 4.773 internal indirect 0.25144 . . . . . . . . . 15332 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . . . . . 15332 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.10133 . . . . . . . . . 15332 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15332 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15332 1 2 '3D CBCA(CO)NH' . . . 15332 1 3 '3D C(CO)NH' . . . 15332 1 4 '3D HNCO' . . . 15332 1 5 '3D HBHA(CO)NH' . . . 15332 1 6 '3D H(CCO)NH' . . . 15332 1 7 '3D HCCH-TOCSY' . . . 15332 1 8 '3D HCCH-COSY' . . . 15332 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 2 2 GLN HA H 1 4.409 0.003 . . . . . . 1 Q HA . 15332 1 2 . 1 1 2 2 GLN HB2 H 1 2.124 . . . . . . . 1 Q HB2 . 15332 1 3 . 1 1 2 2 GLN HB3 H 1 2.124 . . . . . . . 1 Q HB3 . 15332 1 4 . 1 1 2 2 GLN HE21 H 1 7.607 . . . . . . . 1 Q HE21 . 15332 1 5 . 1 1 2 2 GLN HE22 H 1 6.851 . . . . . . . 1 Q HE22 . 15332 1 6 . 1 1 2 2 GLN HG2 H 1 2.384 . . . . . . . 1 Q HG2 . 15332 1 7 . 1 1 2 2 GLN HG3 H 1 2.384 . . . . . . . 1 Q HG3 . 15332 1 8 . 1 1 2 2 GLN C C 13 175.846 . . . . . . . 1 Q CO . 15332 1 9 . 1 1 2 2 GLN CA C 13 56.122 0.024 . . . . . . 1 Q CA . 15332 1 10 . 1 1 2 2 GLN CB C 13 29.940 0.014 . . . . . . 1 Q CB . 15332 1 11 . 1 1 2 2 GLN CG C 13 33.924 . . . . . . . 1 Q CG . 15332 1 12 . 1 1 2 2 GLN NE2 N 15 112.539 . . . . . . . 1 Q NE2 . 15332 1 13 . 1 1 3 3 SER H H 1 8.455 0.002 . . . . . . 2 S NH . 15332 1 14 . 1 1 3 3 SER HA H 1 4.389 0.003 . . . . . . 2 S HA . 15332 1 15 . 1 1 3 3 SER HB2 H 1 3.928 0.009 . . . . . . 2 S HB2 . 15332 1 16 . 1 1 3 3 SER HB3 H 1 3.928 0.009 . . . . . . 2 S HB3 . 15332 1 17 . 1 1 3 3 SER HG H 1 4.778 0.003 . . . . . . 2 S HG . 15332 1 18 . 1 1 3 3 SER C C 13 173.989 . . . . . . . 2 S CO . 15332 1 19 . 1 1 3 3 SER CA C 13 58.481 0.158 . . . . . . 2 S CA . 15332 1 20 . 1 1 3 3 SER CB C 13 64.047 0.075 . . . . . . 2 S CB . 15332 1 21 . 1 1 3 3 SER N N 15 116.858 0.035 . . . . . . 2 S N . 15332 1 22 . 1 1 4 4 ASP H H 1 8.155 0.003 . . . . . . 3 D NH . 15332 1 23 . 1 1 4 4 ASP HA H 1 4.714 0.010 . . . . . . 3 D HA . 15332 1 24 . 1 1 4 4 ASP HB2 H 1 2.366 0.007 . . . . . . 3 D HB2 . 15332 1 25 . 1 1 4 4 ASP HB3 H 1 2.366 0.007 . . . . . . 3 D HB3 . 15332 1 26 . 1 1 4 4 ASP C C 13 176.146 . . . . . . . 3 D CO . 15332 1 27 . 1 1 4 4 ASP CA C 13 54.457 0.036 . . . . . . 3 D CA . 15332 1 28 . 1 1 4 4 ASP CB C 13 41.361 0.038 . . . . . . 3 D CB . 15332 1 29 . 1 1 4 4 ASP N N 15 121.375 0.041 . . . . . . 3 D N . 15332 1 30 . 1 1 5 5 VAL H H 1 8.855 0.003 . . . . . . 4 V NH . 15332 1 31 . 1 1 5 5 VAL HA H 1 3.941 0.005 . . . . . . 4 V HA . 15332 1 32 . 1 1 5 5 VAL HB H 1 1.933 0.007 . . . . . . 4 V HB . 15332 1 33 . 1 1 5 5 VAL HG11 H 1 0.907 0.007 . . . . . . 4 V HG1 . 15332 1 34 . 1 1 5 5 VAL HG12 H 1 0.907 0.007 . . . . . . 4 V HG1 . 15332 1 35 . 1 1 5 5 VAL HG13 H 1 0.907 0.007 . . . . . . 4 V HG1 . 15332 1 36 . 1 1 5 5 VAL HG21 H 1 0.703 . . . . . . . 4 V HG2 . 15332 1 37 . 1 1 5 5 VAL HG22 H 1 0.703 . . . . . . . 4 V HG2 . 15332 1 38 . 1 1 5 5 VAL HG23 H 1 0.703 . . . . . . . 4 V HG2 . 15332 1 39 . 1 1 5 5 VAL C C 13 175.174 0.007 . . . . . . 4 V CO . 15332 1 40 . 1 1 5 5 VAL CA C 13 62.380 0.021 . . . . . . 4 V CA . 15332 1 41 . 1 1 5 5 VAL CB C 13 33.454 0.086 . . . . . . 4 V CB . 15332 1 42 . 1 1 5 5 VAL CG1 C 13 21.299 . . . . . . . 4 V CG1 . 15332 1 43 . 1 1 5 5 VAL CG2 C 13 19.950 . . . . . . . 4 V CG2 . 15332 1 44 . 1 1 5 5 VAL N N 15 122.300 0.035 . . . . . . 4 V N . 15332 1 45 . 1 1 6 6 ARG H H 1 8.827 0.004 . . . . . . 5 R NH . 15332 1 46 . 1 1 6 6 ARG HA H 1 4.493 0.009 . . . . . . 5 R HA . 15332 1 47 . 1 1 6 6 ARG HB2 H 1 1.777 0.010 . . . . . . 5 R HB2 . 15332 1 48 . 1 1 6 6 ARG HB3 H 1 1.437 . . . . . . . 5 R HB3 . 15332 1 49 . 1 1 6 6 ARG HD2 H 1 3.163 0.001 . . . . . . 5 R HD2 . 15332 1 50 . 1 1 6 6 ARG HD3 H 1 3.163 0.001 . . . . . . 5 R HD3 . 15332 1 51 . 1 1 6 6 ARG HG2 H 1 1.602 0.006 . . . . . . 5 R HG2 . 15332 1 52 . 1 1 6 6 ARG HG3 H 1 1.333 0.002 . . . . . . 5 R HG3 . 15332 1 53 . 1 1 6 6 ARG C C 13 174.366 . . . . . . . 5 R CO . 15332 1 54 . 1 1 6 6 ARG CA C 13 56.124 0.055 . . . . . . 5 R CA . 15332 1 55 . 1 1 6 6 ARG CB C 13 30.753 0.073 . . . . . . 5 R CB . 15332 1 56 . 1 1 6 6 ARG CD C 13 43.559 . . . . . . . 5 R CD . 15332 1 57 . 1 1 6 6 ARG N N 15 128.646 0.060 . . . . . . 5 R N . 15332 1 58 . 1 1 7 7 ILE H H 1 8.782 0.005 . . . . . . 6 I NH . 15332 1 59 . 1 1 7 7 ILE HA H 1 4.384 0.002 . . . . . . 6 I HA . 15332 1 60 . 1 1 7 7 ILE HB H 1 1.696 0.001 . . . . . . 6 I HB . 15332 1 61 . 1 1 7 7 ILE HG12 H 1 0.321 0.011 . . . . . . 6 I HG12 . 15332 1 62 . 1 1 7 7 ILE HG13 H 1 0.321 0.011 . . . . . . 6 I HG13 . 15332 1 63 . 1 1 7 7 ILE HG21 H 1 -0.208 0.005 . . . . . . 6 I HG2 . 15332 1 64 . 1 1 7 7 ILE HG22 H 1 -0.208 0.005 . . . . . . 6 I HG2 . 15332 1 65 . 1 1 7 7 ILE HG23 H 1 -0.208 0.005 . . . . . . 6 I HG2 . 15332 1 66 . 1 1 7 7 ILE C C 13 173.633 . . . . . . . 6 I CO . 15332 1 67 . 1 1 7 7 ILE CA C 13 60.791 0.084 . . . . . . 6 I CA . 15332 1 68 . 1 1 7 7 ILE CB C 13 39.063 0.073 . . . . . . 6 I CB . 15332 1 69 . 1 1 7 7 ILE CG1 C 13 12.380 . . . . . . . 6 I CG1 . 15332 1 70 . 1 1 7 7 ILE CG2 C 13 15.911 . . . . . . . 6 I CG2 . 15332 1 71 . 1 1 7 7 ILE N N 15 124.288 0.036 . . . . . . 6 I N . 15332 1 72 . 1 1 8 8 LYS H H 1 8.842 0.003 . . . . . . 7 K NH . 15332 1 73 . 1 1 8 8 LYS HA H 1 4.572 0.010 . . . . . . 7 K HA . 15332 1 74 . 1 1 8 8 LYS HB2 H 1 1.671 . . . . . . . 7 K HB2 . 15332 1 75 . 1 1 8 8 LYS HB3 H 1 1.671 . . . . . . . 7 K HB3 . 15332 1 76 . 1 1 8 8 LYS HD2 H 1 1.557 . . . . . . . 7 K HD2 . 15332 1 77 . 1 1 8 8 LYS HD3 H 1 1.557 . . . . . . . 7 K HD3 . 15332 1 78 . 1 1 8 8 LYS HE2 H 1 2.793 0.002 . . . . . . 7 K HE2 . 15332 1 79 . 1 1 8 8 LYS HE3 H 1 2.793 0.002 . . . . . . 7 K HE3 . 15332 1 80 . 1 1 8 8 LYS HG2 H 1 1.224 0.009 . . . . . . 7 K HG2 . 15332 1 81 . 1 1 8 8 LYS HG3 H 1 1.075 0.013 . . . . . . 7 K HG3 . 15332 1 82 . 1 1 8 8 LYS C C 13 174.318 . . . . . . . 7 K CO . 15332 1 83 . 1 1 8 8 LYS CA C 13 54.596 0.016 . . . . . . 7 K CA . 15332 1 84 . 1 1 8 8 LYS CB C 13 33.249 0.100 . . . . . . 7 K CB . 15332 1 85 . 1 1 8 8 LYS CD C 13 29.945 . . . . . . . 7 K CD . 15332 1 86 . 1 1 8 8 LYS CE C 13 41.490 . . . . . . . 7 K CE . 15332 1 87 . 1 1 8 8 LYS CG C 13 24.720 . . . . . . . 7 K CG . 15332 1 88 . 1 1 8 8 LYS N N 15 128.387 0.046 . . . . . . 7 K N . 15332 1 89 . 1 1 9 9 PHE H H 1 9.008 . . . . . . . 8 F NH . 15332 1 90 . 1 1 9 9 PHE HA H 1 5.309 . . . . . . . 8 F HA . 15332 1 91 . 1 1 9 9 PHE HB2 H 1 3.062 . . . . . . . 8 F HB2 . 15332 1 92 . 1 1 9 9 PHE HB3 H 1 2.550 . . . . . . . 8 F HB3 . 15332 1 93 . 1 1 9 9 PHE HD1 H 1 7.139 . . . . . . . 8 F HD1 . 15332 1 94 . 1 1 9 9 PHE HD2 H 1 7.139 . . . . . . . 8 F HD2 . 15332 1 95 . 1 1 9 9 PHE HE1 H 1 6.838 . . . . . . . 8 F HE1 . 15332 1 96 . 1 1 9 9 PHE HE2 H 1 6.838 . . . . . . . 8 F HE2 . 15332 1 97 . 1 1 9 9 PHE C C 13 176.281 . . . . . . . 8 F CO . 15332 1 98 . 1 1 9 9 PHE CA C 13 57.695 0.057 . . . . . . 8 F CA . 15332 1 99 . 1 1 9 9 PHE CB C 13 42.106 0.031 . . . . . . 8 F CB . 15332 1 100 . 1 1 9 9 PHE N N 15 126.001 . . . . . . . 8 F N . 15332 1 101 . 1 1 10 10 GLU H H 1 8.627 . . . . . . . 9 E NH . 15332 1 102 . 1 1 10 10 GLU HA H 1 5.392 0.001 . . . . . . 9 E HA . 15332 1 103 . 1 1 10 10 GLU HB2 H 1 1.914 0.006 . . . . . . 9 E HB2 . 15332 1 104 . 1 1 10 10 GLU HB3 H 1 1.914 0.006 . . . . . . 9 E HB3 . 15332 1 105 . 1 1 10 10 GLU HG2 H 1 2.058 0.007 . . . . . . 9 E HG2 . 15332 1 106 . 1 1 10 10 GLU HG3 H 1 2.058 0.007 . . . . . . 9 E HG3 . 15332 1 107 . 1 1 10 10 GLU C C 13 174.747 . . . . . . . 9 E CO . 15332 1 108 . 1 1 10 10 GLU CA C 13 54.451 . . . . . . . 9 E CA . 15332 1 109 . 1 1 10 10 GLU CB C 13 32.355 0.014 . . . . . . 9 E CB . 15332 1 110 . 1 1 10 10 GLU CG C 13 36.291 . . . . . . . 9 E CG . 15332 1 111 . 1 1 10 10 GLU N N 15 120.596 . . . . . . . 9 E N . 15332 1 112 . 1 1 11 11 HIS H H 1 8.821 0.005 . . . . . . 10 H NH . 15332 1 113 . 1 1 11 11 HIS HA H 1 4.924 0.018 . . . . . . 10 H HA . 15332 1 114 . 1 1 11 11 HIS HB2 H 1 2.882 0.006 . . . . . . 10 H HB2 . 15332 1 115 . 1 1 11 11 HIS HB3 H 1 2.363 0.004 . . . . . . 10 H HB3 . 15332 1 116 . 1 1 11 11 HIS HD1 H 1 9.046 . . . . . . . 10 H HD1 . 15332 1 117 . 1 1 11 11 HIS HD2 H 1 7.013 0.001 . . . . . . 10 H HD2 . 15332 1 118 . 1 1 11 11 HIS C C 13 174.562 . . . . . . . 10 H CO . 15332 1 119 . 1 1 11 11 HIS CA C 13 55.124 0.068 . . . . . . 10 H CA . 15332 1 120 . 1 1 11 11 HIS CB C 13 32.671 0.090 . . . . . . 10 H CB . 15332 1 121 . 1 1 11 11 HIS N N 15 122.451 0.026 . . . . . . 10 H N . 15332 1 122 . 1 1 12 12 ASN H H 1 9.334 0.004 . . . . . . 11 N NH . 15332 1 123 . 1 1 12 12 ASN HA H 1 4.144 0.006 . . . . . . 11 N HA . 15332 1 124 . 1 1 12 12 ASN HB2 H 1 2.842 0.005 . . . . . . 11 N HB2 . 15332 1 125 . 1 1 12 12 ASN HB3 H 1 2.220 0.006 . . . . . . 11 N HB3 . 15332 1 126 . 1 1 12 12 ASN HD21 H 1 6.629 0.001 . . . . . . 11 N HD21 . 15332 1 127 . 1 1 12 12 ASN HD22 H 1 7.345 0.001 . . . . . . 11 N HD22 . 15332 1 128 . 1 1 12 12 ASN C C 13 175.110 . . . . . . . 11 N CO . 15332 1 129 . 1 1 12 12 ASN CA C 13 53.860 0.030 . . . . . . 11 N CA . 15332 1 130 . 1 1 12 12 ASN CB C 13 36.843 0.103 . . . . . . 11 N CB . 15332 1 131 . 1 1 12 12 ASN N N 15 128.002 0.048 . . . . . . 11 N N . 15332 1 132 . 1 1 12 12 ASN ND2 N 15 111.932 0.014 . . . . . . 11 N ND2 . 15332 1 133 . 1 1 13 13 GLY H H 1 8.703 0.005 . . . . . . 12 G NH . 15332 1 134 . 1 1 13 13 GLY HA2 H 1 4.108 . . . . . . . 12 G HA2 . 15332 1 135 . 1 1 13 13 GLY HA3 H 1 3.616 0.003 . . . . . . 12 G HA3 . 15332 1 136 . 1 1 13 13 GLY CA C 13 45.537 0.028 . . . . . . 12 G CA . 15332 1 137 . 1 1 13 13 GLY N N 15 105.462 0.024 . . . . . . 12 G N . 15332 1 138 . 1 1 14 14 GLU H H 1 8.021 0.004 . . . . . . 13 E NH . 15332 1 139 . 1 1 14 14 GLU HA H 1 4.582 0.006 . . . . . . 13 E HA . 15332 1 140 . 1 1 14 14 GLU HB2 H 1 2.241 0.009 . . . . . . 13 E HB2 . 15332 1 141 . 1 1 14 14 GLU HB3 H 1 2.241 0.009 . . . . . . 13 E HB3 . 15332 1 142 . 1 1 14 14 GLU HG2 H 1 2.372 0.005 . . . . . . 13 E HG2 . 15332 1 143 . 1 1 14 14 GLU HG3 H 1 2.372 0.005 . . . . . . 13 E HG3 . 15332 1 144 . 1 1 14 14 GLU C C 13 175.766 . . . . . . . 13 E CO . 15332 1 145 . 1 1 14 14 GLU CA C 13 55.346 0.024 . . . . . . 13 E CA . 15332 1 146 . 1 1 14 14 GLU CB C 13 31.504 0.099 . . . . . . 13 E CB . 15332 1 147 . 1 1 14 14 GLU CG C 13 36.203 . . . . . . . 13 E CG . 15332 1 148 . 1 1 14 14 GLU N N 15 121.741 0.032 . . . . . . 13 E N . 15332 1 149 . 1 1 15 15 ARG H H 1 8.763 0.004 . . . . . . 14 R NH . 15332 1 150 . 1 1 15 15 ARG HA H 1 5.728 0.002 . . . . . . 14 R HA . 15332 1 151 . 1 1 15 15 ARG HB2 H 1 1.759 0.007 . . . . . . 14 R HB2 . 15332 1 152 . 1 1 15 15 ARG HB3 H 1 1.759 0.007 . . . . . . 14 R HB3 . 15332 1 153 . 1 1 15 15 ARG HD2 H 1 3.095 0.009 . . . . . . 14 R HD2 . 15332 1 154 . 1 1 15 15 ARG HD3 H 1 3.095 0.009 . . . . . . 14 R HD3 . 15332 1 155 . 1 1 15 15 ARG HG2 H 1 1.607 0.011 . . . . . . 14 R HG2 . 15332 1 156 . 1 1 15 15 ARG HG3 H 1 1.607 0.011 . . . . . . 14 R HG3 . 15332 1 157 . 1 1 15 15 ARG C C 13 176.493 . . . . . . . 14 R CO . 15332 1 158 . 1 1 15 15 ARG CA C 13 54.714 0.154 . . . . . . 14 R CA . 15332 1 159 . 1 1 15 15 ARG CB C 13 32.919 0.061 . . . . . . 14 R CB . 15332 1 160 . 1 1 15 15 ARG CD C 13 43.587 . . . . . . . 14 R CD . 15332 1 161 . 1 1 15 15 ARG CG C 13 26.987 . . . . . . . 14 R CG . 15332 1 162 . 1 1 15 15 ARG N N 15 123.531 0.057 . . . . . . 14 R N . 15332 1 163 . 1 1 16 16 ARG H H 1 9.069 0.004 . . . . . . 15 R NH . 15332 1 164 . 1 1 16 16 ARG HA H 1 4.753 0.001 . . . . . . 15 R HA . 15332 1 165 . 1 1 16 16 ARG HB2 H 1 1.852 0.008 . . . . . . 15 R HB2 . 15332 1 166 . 1 1 16 16 ARG HB3 H 1 1.852 0.008 . . . . . . 15 R HB3 . 15332 1 167 . 1 1 16 16 ARG HD2 H 1 3.206 0.003 . . . . . . 15 R HD2 . 15332 1 168 . 1 1 16 16 ARG HD3 H 1 2.913 0.003 . . . . . . 15 R HD3 . 15332 1 169 . 1 1 16 16 ARG HE H 1 7.236 0.001 . . . . . . 15 R HE . 15332 1 170 . 1 1 16 16 ARG HG2 H 1 1.541 . . . . . . . 15 R HG2 . 15332 1 171 . 1 1 16 16 ARG HG3 H 1 1.444 0.009 . . . . . . 15 R HG3 . 15332 1 172 . 1 1 16 16 ARG C C 13 174.285 . . . . . . . 15 R CO . 15332 1 173 . 1 1 16 16 ARG CA C 13 54.523 0.089 . . . . . . 15 R CA . 15332 1 174 . 1 1 16 16 ARG CB C 13 33.906 0.087 . . . . . . 15 R CB . 15332 1 175 . 1 1 16 16 ARG CD C 13 42.727 . . . . . . . 15 R CD . 15332 1 176 . 1 1 16 16 ARG N N 15 122.707 0.025 . . . . . . 15 R N . 15332 1 177 . 1 1 16 16 ARG NE N 15 111.531 0.026 . . . . . . 15 R NE . 15332 1 178 . 1 1 17 17 ILE H H 1 8.851 0.003 . . . . . . 16 I NH . 15332 1 179 . 1 1 17 17 ILE HA H 1 5.279 0.002 . . . . . . 16 I HA . 15332 1 180 . 1 1 17 17 ILE HB H 1 1.738 0.002 . . . . . . 16 I HB . 15332 1 181 . 1 1 17 17 ILE HD11 H 1 0.828 0.003 . . . . . . 16 I HD1 . 15332 1 182 . 1 1 17 17 ILE HD12 H 1 0.828 0.003 . . . . . . 16 I HD1 . 15332 1 183 . 1 1 17 17 ILE HD13 H 1 0.828 0.003 . . . . . . 16 I HD1 . 15332 1 184 . 1 1 17 17 ILE HG12 H 1 1.589 0.003 . . . . . . 16 I HG12 . 15332 1 185 . 1 1 17 17 ILE HG13 H 1 0.836 0.005 . . . . . . 16 I HG13 . 15332 1 186 . 1 1 17 17 ILE HG21 H 1 0.685 0.000 . . . . . . 16 I HG2 . 15332 1 187 . 1 1 17 17 ILE HG22 H 1 0.685 0.000 . . . . . . 16 I HG2 . 15332 1 188 . 1 1 17 17 ILE HG23 H 1 0.685 0.000 . . . . . . 16 I HG2 . 15332 1 189 . 1 1 17 17 ILE C C 13 176.261 . . . . . . . 16 I CO . 15332 1 190 . 1 1 17 17 ILE CA C 13 60.501 0.033 . . . . . . 16 I CA . 15332 1 191 . 1 1 17 17 ILE CB C 13 38.298 0.017 . . . . . . 16 I CB . 15332 1 192 . 1 1 17 17 ILE CD1 C 13 13.755 . . . . . . . 16 I CD1 . 15332 1 193 . 1 1 17 17 ILE CG1 C 13 27.895 . . . . . . . 16 I CG1 . 15332 1 194 . 1 1 17 17 ILE CG2 C 13 17.527 . . . . . . . 16 I CG2 . 15332 1 195 . 1 1 17 17 ILE N N 15 125.111 0.077 . . . . . . 16 I N . 15332 1 196 . 1 1 18 18 ILE H H 1 9.369 . . . . . . . 17 I NH . 15332 1 197 . 1 1 18 18 ILE HA H 1 4.239 0.003 . . . . . . 17 I HA . 15332 1 198 . 1 1 18 18 ILE HB H 1 1.900 0.004 . . . . . . 17 I HB . 15332 1 199 . 1 1 18 18 ILE HD11 H 1 0.812 0.004 . . . . . . 17 I HD1 . 15332 1 200 . 1 1 18 18 ILE HD12 H 1 0.812 0.004 . . . . . . 17 I HD1 . 15332 1 201 . 1 1 18 18 ILE HD13 H 1 0.812 0.004 . . . . . . 17 I HD1 . 15332 1 202 . 1 1 18 18 ILE HG12 H 1 1.647 0.002 . . . . . . 17 I HG12 . 15332 1 203 . 1 1 18 18 ILE HG13 H 1 1.174 0.006 . . . . . . 17 I HG13 . 15332 1 204 . 1 1 18 18 ILE HG21 H 1 0.462 0.002 . . . . . . 17 I HG2 . 15332 1 205 . 1 1 18 18 ILE HG22 H 1 0.462 0.002 . . . . . . 17 I HG2 . 15332 1 206 . 1 1 18 18 ILE HG23 H 1 0.462 0.002 . . . . . . 17 I HG2 . 15332 1 207 . 1 1 18 18 ILE C C 13 173.390 . . . . . . . 17 I CO . 15332 1 208 . 1 1 18 18 ILE CA C 13 60.612 0.050 . . . . . . 17 I CA . 15332 1 209 . 1 1 18 18 ILE CB C 13 41.478 0.051 . . . . . . 17 I CB . 15332 1 210 . 1 1 18 18 ILE CD1 C 13 13.307 . . . . . . . 17 I CD1 . 15332 1 211 . 1 1 18 18 ILE CG1 C 13 26.958 . . . . . . . 17 I CG1 . 15332 1 212 . 1 1 18 18 ILE CG2 C 13 17.966 . . . . . . . 17 I CG2 . 15332 1 213 . 1 1 18 18 ILE N N 15 130.177 . . . . . . . 17 I N . 15332 1 214 . 1 1 19 19 ALA H H 1 8.390 0.004 . . . . . . 18 A NH . 15332 1 215 . 1 1 19 19 ALA HA H 1 5.220 0.004 . . . . . . 18 A HA . 15332 1 216 . 1 1 19 19 ALA HB1 H 1 1.198 0.002 . . . . . . 18 A HB . 15332 1 217 . 1 1 19 19 ALA HB2 H 1 1.198 0.002 . . . . . . 18 A HB . 15332 1 218 . 1 1 19 19 ALA HB3 H 1 1.198 0.002 . . . . . . 18 A HB . 15332 1 219 . 1 1 19 19 ALA C C 13 176.930 . . . . . . . 18 A CO . 15332 1 220 . 1 1 19 19 ALA CA C 13 50.620 0.257 . . . . . . 18 A CA . 15332 1 221 . 1 1 19 19 ALA CB C 13 20.752 0.075 . . . . . . 18 A CB . 15332 1 222 . 1 1 19 19 ALA N N 15 129.152 0.048 . . . . . . 18 A N . 15332 1 223 . 1 1 20 20 PHE H H 1 9.195 0.001 . . . . . . 19 F NH . 15332 1 224 . 1 1 20 20 PHE HA H 1 4.580 0.005 . . . . . . 19 F HA . 15332 1 225 . 1 1 20 20 PHE HB2 H 1 3.237 0.001 . . . . . . 19 F HB2 . 15332 1 226 . 1 1 20 20 PHE HB3 H 1 2.655 0.004 . . . . . . 19 F HB3 . 15332 1 227 . 1 1 20 20 PHE HD1 H 1 7.397 0.003 . . . . . . 19 F HD1 . 15332 1 228 . 1 1 20 20 PHE HD2 H 1 7.397 0.003 . . . . . . 19 F HD2 . 15332 1 229 . 1 1 20 20 PHE HE1 H 1 7.186 0.011 . . . . . . 19 F HE1 . 15332 1 230 . 1 1 20 20 PHE HE2 H 1 7.186 0.011 . . . . . . 19 F HE2 . 15332 1 231 . 1 1 20 20 PHE C C 13 174.911 . . . . . . . 19 F CO . 15332 1 232 . 1 1 20 20 PHE CA C 13 56.833 . . . . . . . 19 F CA . 15332 1 233 . 1 1 20 20 PHE CB C 13 42.914 0.210 . . . . . . 19 F CB . 15332 1 234 . 1 1 20 20 PHE N N 15 120.658 0.022 . . . . . . 19 F N . 15332 1 235 . 1 1 21 21 SER H H 1 8.457 0.006 . . . . . . 20 S NH . 15332 1 236 . 1 1 21 21 SER HA H 1 4.545 0.004 . . . . . . 20 S HA . 15332 1 237 . 1 1 21 21 SER HB2 H 1 3.857 0.001 . . . . . . 20 S HB2 . 15332 1 238 . 1 1 21 21 SER HB3 H 1 3.788 0.008 . . . . . . 20 S HB3 . 15332 1 239 . 1 1 21 21 SER C C 13 173.927 . . . . . . . 20 S CO . 15332 1 240 . 1 1 21 21 SER CA C 13 57.947 0.022 . . . . . . 20 S CA . 15332 1 241 . 1 1 21 21 SER CB C 13 63.675 0.216 . . . . . . 20 S CB . 15332 1 242 . 1 1 21 21 SER N N 15 118.510 0.050 . . . . . . 20 S N . 15332 1 243 . 1 1 22 22 ARG H H 1 8.560 0.002 . . . . . . 21 R NH . 15332 1 244 . 1 1 22 22 ARG HA H 1 4.389 0.003 . . . . . . 21 R HA . 15332 1 245 . 1 1 22 22 ARG HB2 H 1 1.704 0.001 . . . . . . 21 R HB2 . 15332 1 246 . 1 1 22 22 ARG HB3 H 1 1.704 0.001 . . . . . . 21 R HB3 . 15332 1 247 . 1 1 22 22 ARG HD2 H 1 3.211 0.005 . . . . . . 21 R HD2 . 15332 1 248 . 1 1 22 22 ARG HD3 H 1 2.912 0.001 . . . . . . 21 R HD3 . 15332 1 249 . 1 1 22 22 ARG HE H 1 6.873 0.002 . . . . . . 21 R HE . 15332 1 250 . 1 1 22 22 ARG HG2 H 1 1.486 . . . . . . . 21 R HG2 . 15332 1 251 . 1 1 22 22 ARG HG3 H 1 1.486 . . . . . . . 21 R HG3 . 15332 1 252 . 1 1 22 22 ARG CA C 13 54.649 0.073 . . . . . . 21 R CA . 15332 1 253 . 1 1 22 22 ARG N N 15 121.047 0.021 . . . . . . 21 R N . 15332 1 254 . 1 1 22 22 ARG NE N 15 111.659 0.013 . . . . . . 21 R NE . 15332 1 255 . 1 1 23 23 PRO HA H 1 4.454 0.013 . . . . . . 22 P HA . 15332 1 256 . 1 1 23 23 PRO HB2 H 1 2.292 0.003 . . . . . . 22 P HB2 . 15332 1 257 . 1 1 23 23 PRO HB3 H 1 1.992 . . . . . . . 22 P HB3 . 15332 1 258 . 1 1 23 23 PRO HD2 H 1 3.583 . . . . . . . 22 P HD2 . 15332 1 259 . 1 1 23 23 PRO HD3 H 1 3.457 . . . . . . . 22 P HD3 . 15332 1 260 . 1 1 23 23 PRO HG2 H 1 1.904 . . . . . . . 22 P HG2 . 15332 1 261 . 1 1 23 23 PRO HG3 H 1 1.904 . . . . . . . 22 P HG3 . 15332 1 262 . 1 1 23 23 PRO C C 13 175.275 . . . . . . . 22 P CO . 15332 1 263 . 1 1 23 23 PRO CA C 13 61.972 0.056 . . . . . . 22 P CA . 15332 1 264 . 1 1 23 23 PRO CB C 13 33.732 0.017 . . . . . . 22 P CB . 15332 1 265 . 1 1 23 23 PRO CD C 13 50.679 . . . . . . . 22 P CD . 15332 1 266 . 1 1 23 23 PRO CG C 13 24.888 . . . . . . . 22 P CG . 15332 1 267 . 1 1 24 24 VAL H H 1 8.937 0.002 . . . . . . 23 V NH . 15332 1 268 . 1 1 24 24 VAL HA H 1 3.944 0.003 . . . . . . 23 V HA . 15332 1 269 . 1 1 24 24 VAL HB H 1 1.785 0.000 . . . . . . 23 V HB . 15332 1 270 . 1 1 24 24 VAL HG11 H 1 0.801 0.005 . . . . . . 23 V HG1 . 15332 1 271 . 1 1 24 24 VAL HG12 H 1 0.801 0.005 . . . . . . 23 V HG1 . 15332 1 272 . 1 1 24 24 VAL HG13 H 1 0.801 0.005 . . . . . . 23 V HG1 . 15332 1 273 . 1 1 24 24 VAL HG21 H 1 0.460 0.008 . . . . . . 23 V HG2 . 15332 1 274 . 1 1 24 24 VAL HG22 H 1 0.460 0.008 . . . . . . 23 V HG2 . 15332 1 275 . 1 1 24 24 VAL HG23 H 1 0.460 0.008 . . . . . . 23 V HG2 . 15332 1 276 . 1 1 24 24 VAL C C 13 176.272 . . . . . . . 23 V CO . 15332 1 277 . 1 1 24 24 VAL CA C 13 62.802 0.119 . . . . . . 23 V CA . 15332 1 278 . 1 1 24 24 VAL CB C 13 31.051 0.123 . . . . . . 23 V CB . 15332 1 279 . 1 1 24 24 VAL CG1 C 13 22.296 . . . . . . . 23 V CG1 . 15332 1 280 . 1 1 24 24 VAL CG2 C 13 22.296 . . . . . . . 23 V CG2 . 15332 1 281 . 1 1 24 24 VAL N N 15 125.760 0.015 . . . . . . 23 V N . 15332 1 282 . 1 1 25 25 LYS H H 1 9.162 0.003 . . . . . . 24 K NH . 15332 1 283 . 1 1 25 25 LYS HA H 1 4.958 0.003 . . . . . . 24 K HA . 15332 1 284 . 1 1 25 25 LYS HB2 H 1 1.886 0.002 . . . . . . 24 K HB2 . 15332 1 285 . 1 1 25 25 LYS HB3 H 1 1.886 0.002 . . . . . . 24 K HB3 . 15332 1 286 . 1 1 25 25 LYS HD2 H 1 1.584 0.000 . . . . . . 24 K HD2 . 15332 1 287 . 1 1 25 25 LYS HD3 H 1 1.584 0.000 . . . . . . 24 K HD3 . 15332 1 288 . 1 1 25 25 LYS HE2 H 1 2.952 0.002 . . . . . . 24 K HE2 . 15332 1 289 . 1 1 25 25 LYS HE3 H 1 2.952 0.002 . . . . . . 24 K HE3 . 15332 1 290 . 1 1 25 25 LYS HG2 H 1 1.641 0.000 . . . . . . 24 K HG2 . 15332 1 291 . 1 1 25 25 LYS HG3 H 1 1.442 0.003 . . . . . . 24 K HG3 . 15332 1 292 . 1 1 25 25 LYS C C 13 177.886 . . . . . . . 24 K CO . 15332 1 293 . 1 1 25 25 LYS CA C 13 54.081 0.041 . . . . . . 24 K CA . 15332 1 294 . 1 1 25 25 LYS CB C 13 32.646 0.063 . . . . . . 24 K CB . 15332 1 295 . 1 1 25 25 LYS CD C 13 28.583 . . . . . . . 24 K CD . 15332 1 296 . 1 1 25 25 LYS CE C 13 41.955 . . . . . . . 24 K CE . 15332 1 297 . 1 1 25 25 LYS CG C 13 24.574 . . . . . . . 24 K CG . 15332 1 298 . 1 1 25 25 LYS N N 15 129.227 0.032 . . . . . . 24 K N . 15332 1 299 . 1 1 26 26 TYR H H 1 9.880 0.000 . . . . . . 25 Y NH . 15332 1 300 . 1 1 26 26 TYR HA H 1 3.496 0.004 . . . . . . 25 Y HA . 15332 1 301 . 1 1 26 26 TYR HB2 H 1 2.803 . . . . . . . 25 Y HB2 . 15332 1 302 . 1 1 26 26 TYR HB3 H 1 2.511 0.003 . . . . . . 25 Y HB3 . 15332 1 303 . 1 1 26 26 TYR HD1 H 1 6.625 0.003 . . . . . . 25 Y HD1 . 15332 1 304 . 1 1 26 26 TYR HD2 H 1 6.625 0.003 . . . . . . 25 Y HD2 . 15332 1 305 . 1 1 26 26 TYR HE1 H 1 6.449 0.001 . . . . . . 25 Y HE1 . 15332 1 306 . 1 1 26 26 TYR HE2 H 1 6.449 0.001 . . . . . . 25 Y HE2 . 15332 1 307 . 1 1 26 26 TYR C C 13 176.308 . . . . . . . 25 Y CO . 15332 1 308 . 1 1 26 26 TYR CA C 13 63.062 0.106 . . . . . . 25 Y CA . 15332 1 309 . 1 1 26 26 TYR CB C 13 38.469 0.012 . . . . . . 25 Y CB . 15332 1 310 . 1 1 26 26 TYR N N 15 127.926 0.035 . . . . . . 25 Y N . 15332 1 311 . 1 1 27 27 GLU H H 1 9.761 0.005 . . . . . . 26 E NH . 15332 1 312 . 1 1 27 27 GLU HA H 1 3.977 0.005 . . . . . . 26 E HA . 15332 1 313 . 1 1 27 27 GLU HB2 H 1 1.951 0.010 . . . . . . 26 E HB2 . 15332 1 314 . 1 1 27 27 GLU HB3 H 1 1.951 0.010 . . . . . . 26 E HB3 . 15332 1 315 . 1 1 27 27 GLU HG2 H 1 2.358 0.002 . . . . . . 26 E HG2 . 15332 1 316 . 1 1 27 27 GLU HG3 H 1 2.358 0.002 . . . . . . 26 E HG3 . 15332 1 317 . 1 1 27 27 GLU C C 13 178.783 . . . . . . . 26 E CO . 15332 1 318 . 1 1 27 27 GLU CA C 13 59.767 0.020 . . . . . . 26 E CA . 15332 1 319 . 1 1 27 27 GLU CB C 13 28.843 0.032 . . . . . . 26 E CB . 15332 1 320 . 1 1 27 27 GLU CG C 13 36.427 . . . . . . . 26 E CG . 15332 1 321 . 1 1 27 27 GLU N N 15 116.255 0.016 . . . . . . 26 E N . 15332 1 322 . 1 1 28 28 ASP H H 1 7.096 0.000 . . . . . . 27 D NH . 15332 1 323 . 1 1 28 28 ASP HA H 1 4.580 0.003 . . . . . . 27 D HA . 15332 1 324 . 1 1 28 28 ASP HB2 H 1 3.060 0.008 . . . . . . 27 D HB2 . 15332 1 325 . 1 1 28 28 ASP HB3 H 1 2.912 0.009 . . . . . . 27 D HB3 . 15332 1 326 . 1 1 28 28 ASP CA C 13 57.123 0.100 . . . . . . 27 D CA . 15332 1 327 . 1 1 28 28 ASP CB C 13 40.280 0.042 . . . . . . 27 D CB . 15332 1 328 . 1 1 28 28 ASP N N 15 119.499 0.010 . . . . . . 27 D N . 15332 1 329 . 1 1 29 29 VAL H H 1 7.337 0.001 . . . . . . 28 V NH . 15332 1 330 . 1 1 29 29 VAL HA H 1 3.516 0.001 . . . . . . 28 V HA . 15332 1 331 . 1 1 29 29 VAL HB H 1 1.756 0.010 . . . . . . 28 V HB . 15332 1 332 . 1 1 29 29 VAL HG11 H 1 0.624 0.012 . . . . . . 28 V HG1 . 15332 1 333 . 1 1 29 29 VAL HG12 H 1 0.624 0.012 . . . . . . 28 V HG1 . 15332 1 334 . 1 1 29 29 VAL HG13 H 1 0.624 0.012 . . . . . . 28 V HG1 . 15332 1 335 . 1 1 29 29 VAL HG21 H 1 -0.016 0.001 . . . . . . 28 V HG2 . 15332 1 336 . 1 1 29 29 VAL HG22 H 1 -0.016 0.001 . . . . . . 28 V HG2 . 15332 1 337 . 1 1 29 29 VAL HG23 H 1 -0.016 0.001 . . . . . . 28 V HG2 . 15332 1 338 . 1 1 29 29 VAL C C 13 177.365 . . . . . . . 28 V CO . 15332 1 339 . 1 1 29 29 VAL CA C 13 66.458 0.223 . . . . . . 28 V CA . 15332 1 340 . 1 1 29 29 VAL CB C 13 30.982 . . . . . . . 28 V CB . 15332 1 341 . 1 1 29 29 VAL CG1 C 13 21.800 . . . . . . . 28 V CG1 . 15332 1 342 . 1 1 29 29 VAL CG2 C 13 21.800 . . . . . . . 28 V CG2 . 15332 1 343 . 1 1 29 29 VAL N N 15 122.680 0.024 . . . . . . 28 V N . 15332 1 344 . 1 1 30 30 GLU H H 1 8.417 . . . . . . . 29 E NH . 15332 1 345 . 1 1 30 30 GLU HA H 1 3.562 . . . . . . . 29 E HA . 15332 1 346 . 1 1 30 30 GLU HB2 H 1 1.827 . . . . . . . 29 E HB2 . 15332 1 347 . 1 1 30 30 GLU HB3 H 1 1.578 . . . . . . . 29 E HB3 . 15332 1 348 . 1 1 30 30 GLU HG2 H 1 2.110 0.007 . . . . . . 29 E HG2 . 15332 1 349 . 1 1 30 30 GLU HG3 H 1 1.938 0.005 . . . . . . 29 E HG3 . 15332 1 350 . 1 1 30 30 GLU C C 13 178.799 . . . . . . . 29 E CO . 15332 1 351 . 1 1 30 30 GLU CA C 13 60.323 . . . . . . . 29 E CA . 15332 1 352 . 1 1 30 30 GLU CB C 13 29.749 0.023 . . . . . . 29 E CB . 15332 1 353 . 1 1 30 30 GLU CG C 13 36.081 . . . . . . . 29 E CG . 15332 1 354 . 1 1 30 30 GLU N N 15 118.620 . . . . . . . 29 E N . 15332 1 355 . 1 1 31 31 HIS H H 1 8.162 0.002 . . . . . . 30 H NH . 15332 1 356 . 1 1 31 31 HIS HA H 1 4.377 . . . . . . . 30 H HA . 15332 1 357 . 1 1 31 31 HIS HB2 H 1 3.399 . . . . . . . 30 H HB2 . 15332 1 358 . 1 1 31 31 HIS HB3 H 1 3.293 . . . . . . . 30 H HB3 . 15332 1 359 . 1 1 31 31 HIS HD2 H 1 7.146 . . . . . . . 30 H HD2 . 15332 1 360 . 1 1 31 31 HIS C C 13 178.085 . . . . . . . 30 H CO . 15332 1 361 . 1 1 31 31 HIS CA C 13 59.186 0.099 . . . . . . 30 H CA . 15332 1 362 . 1 1 31 31 HIS CB C 13 29.223 0.079 . . . . . . 30 H CB . 15332 1 363 . 1 1 31 31 HIS N N 15 116.907 0.070 . . . . . . 30 H N . 15332 1 364 . 1 1 32 32 LYS H H 1 7.974 0.003 . . . . . . 31 K NH . 15332 1 365 . 1 1 32 32 LYS HA H 1 4.028 . . . . . . . 31 K HA . 15332 1 366 . 1 1 32 32 LYS HB2 H 1 2.260 . . . . . . . 31 K HB2 . 15332 1 367 . 1 1 32 32 LYS HB3 H 1 2.042 . . . . . . . 31 K HB3 . 15332 1 368 . 1 1 32 32 LYS HD2 H 1 1.660 . . . . . . . 31 K HD2 . 15332 1 369 . 1 1 32 32 LYS HD3 H 1 1.660 . . . . . . . 31 K HD3 . 15332 1 370 . 1 1 32 32 LYS HE2 H 1 2.906 . . . . . . . 31 K HE2 . 15332 1 371 . 1 1 32 32 LYS HE3 H 1 2.677 . . . . . . . 31 K HE3 . 15332 1 372 . 1 1 32 32 LYS HG2 H 1 1.485 0.011 . . . . . . 31 K HG2 . 15332 1 373 . 1 1 32 32 LYS HG3 H 1 1.485 0.011 . . . . . . 31 K HG3 . 15332 1 374 . 1 1 32 32 LYS C C 13 178.133 . . . . . . . 31 K CO . 15332 1 375 . 1 1 32 32 LYS CA C 13 57.959 0.046 . . . . . . 31 K CA . 15332 1 376 . 1 1 32 32 LYS CB C 13 30.994 0.013 . . . . . . 31 K CB . 15332 1 377 . 1 1 32 32 LYS CE C 13 41.605 . . . . . . . 31 K CE . 15332 1 378 . 1 1 32 32 LYS N N 15 120.472 0.033 . . . . . . 31 K N . 15332 1 379 . 1 1 33 33 VAL H H 1 8.281 0.001 . . . . . . 32 V NH . 15332 1 380 . 1 1 33 33 VAL HA H 1 3.329 . . . . . . . 32 V HA . 15332 1 381 . 1 1 33 33 VAL HB H 1 2.196 . . . . . . . 32 V HB . 15332 1 382 . 1 1 33 33 VAL HG11 H 1 0.766 0.002 . . . . . . 32 V HG1 . 15332 1 383 . 1 1 33 33 VAL HG12 H 1 0.766 0.002 . . . . . . 32 V HG1 . 15332 1 384 . 1 1 33 33 VAL HG13 H 1 0.766 0.002 . . . . . . 32 V HG1 . 15332 1 385 . 1 1 33 33 VAL HG21 H 1 0.588 0.011 . . . . . . 32 V HG2 . 15332 1 386 . 1 1 33 33 VAL HG22 H 1 0.588 0.011 . . . . . . 32 V HG2 . 15332 1 387 . 1 1 33 33 VAL HG23 H 1 0.588 0.011 . . . . . . 32 V HG2 . 15332 1 388 . 1 1 33 33 VAL C C 13 178.372 . . . . . . . 32 V CO . 15332 1 389 . 1 1 33 33 VAL CA C 13 67.452 0.094 . . . . . . 32 V CA . 15332 1 390 . 1 1 33 33 VAL CB C 13 31.225 0.079 . . . . . . 32 V CB . 15332 1 391 . 1 1 33 33 VAL CG1 C 13 22.521 . . . . . . . 32 V CG1 . 15332 1 392 . 1 1 33 33 VAL CG2 C 13 24.489 . . . . . . . 32 V CG2 . 15332 1 393 . 1 1 33 33 VAL N N 15 118.551 0.017 . . . . . . 32 V N . 15332 1 394 . 1 1 34 34 THR H H 1 8.385 0.002 . . . . . . 33 T NH . 15332 1 395 . 1 1 34 34 THR HA H 1 4.055 . . . . . . . 33 T HA . 15332 1 396 . 1 1 34 34 THR HB H 1 4.157 . . . . . . . 33 T HB . 15332 1 397 . 1 1 34 34 THR HG21 H 1 1.087 . . . . . . . 33 T HG2 . 15332 1 398 . 1 1 34 34 THR HG22 H 1 1.087 . . . . . . . 33 T HG2 . 15332 1 399 . 1 1 34 34 THR HG23 H 1 1.087 . . . . . . . 33 T HG2 . 15332 1 400 . 1 1 34 34 THR C C 13 176.373 . . . . . . . 33 T CO . 15332 1 401 . 1 1 34 34 THR CA C 13 65.828 . . . . . . . 33 T CA . 15332 1 402 . 1 1 34 34 THR CB C 13 68.610 0.086 . . . . . . 33 T CB . 15332 1 403 . 1 1 34 34 THR CG2 C 13 21.899 . . . . . . . 33 T CG2 . 15332 1 404 . 1 1 34 34 THR N N 15 115.879 0.014 . . . . . . 33 T N . 15332 1 405 . 1 1 35 35 THR H H 1 7.665 0.002 . . . . . . 34 T NH . 15332 1 406 . 1 1 35 35 THR HA H 1 3.869 0.010 . . . . . . 34 T HA . 15332 1 407 . 1 1 35 35 THR HB H 1 4.054 0.001 . . . . . . 34 T HB . 15332 1 408 . 1 1 35 35 THR HG21 H 1 1.046 . . . . . . . 34 T HG2 . 15332 1 409 . 1 1 35 35 THR HG22 H 1 1.046 . . . . . . . 34 T HG2 . 15332 1 410 . 1 1 35 35 THR HG23 H 1 1.046 . . . . . . . 34 T HG2 . 15332 1 411 . 1 1 35 35 THR C C 13 175.560 . . . . . . . 34 T CO . 15332 1 412 . 1 1 35 35 THR CA C 13 65.226 0.123 . . . . . . 34 T CA . 15332 1 413 . 1 1 35 35 THR CB C 13 69.178 0.159 . . . . . . 34 T CB . 15332 1 414 . 1 1 35 35 THR CG2 C 13 21.664 . . . . . . . 34 T CG2 . 15332 1 415 . 1 1 35 35 THR N N 15 113.041 0.058 . . . . . . 34 T N . 15332 1 416 . 1 1 36 36 VAL H H 1 7.913 0.003 . . . . . . 35 V NH . 15332 1 417 . 1 1 36 36 VAL HA H 1 3.579 . . . . . . . 35 V HA . 15332 1 418 . 1 1 36 36 VAL HB H 1 1.314 . . . . . . . 35 V HB . 15332 1 419 . 1 1 36 36 VAL HG11 H 1 0.659 . . . . . . . 35 V HG1 . 15332 1 420 . 1 1 36 36 VAL HG12 H 1 0.659 . . . . . . . 35 V HG1 . 15332 1 421 . 1 1 36 36 VAL HG13 H 1 0.659 . . . . . . . 35 V HG1 . 15332 1 422 . 1 1 36 36 VAL HG21 H 1 -0.263 . . . . . . . 35 V HG2 . 15332 1 423 . 1 1 36 36 VAL HG22 H 1 -0.263 . . . . . . . 35 V HG2 . 15332 1 424 . 1 1 36 36 VAL HG23 H 1 -0.263 . . . . . . . 35 V HG2 . 15332 1 425 . 1 1 36 36 VAL C C 13 176.176 . . . . . . . 35 V CO . 15332 1 426 . 1 1 36 36 VAL CA C 13 65.272 . . . . . . . 35 V CA . 15332 1 427 . 1 1 36 36 VAL CB C 13 32.794 . . . . . . . 35 V CB . 15332 1 428 . 1 1 36 36 VAL CG1 C 13 22.570 . . . . . . . 35 V CG1 . 15332 1 429 . 1 1 36 36 VAL CG2 C 13 20.276 . . . . . . . 35 V CG2 . 15332 1 430 . 1 1 36 36 VAL N N 15 120.035 0.029 . . . . . . 35 V N . 15332 1 431 . 1 1 37 37 PHE H H 1 8.364 0.000 . . . . . . 36 F NH . 15332 1 432 . 1 1 37 37 PHE HA H 1 4.504 . . . . . . . 36 F HA . 15332 1 433 . 1 1 37 37 PHE HB2 H 1 2.417 . . . . . . . 36 F HB2 . 15332 1 434 . 1 1 37 37 PHE HB3 H 1 2.417 . . . . . . . 36 F HB3 . 15332 1 435 . 1 1 37 37 PHE HD1 H 1 7.016 . . . . . . . 36 F HD1 . 15332 1 436 . 1 1 37 37 PHE HD2 H 1 7.016 . . . . . . . 36 F HD2 . 15332 1 437 . 1 1 37 37 PHE C C 13 175.466 . . . . . . . 36 F CO . 15332 1 438 . 1 1 37 37 PHE CA C 13 58.730 . . . . . . . 36 F CA . 15332 1 439 . 1 1 37 37 PHE CB C 13 40.731 . . . . . . . 36 F CB . 15332 1 440 . 1 1 37 37 PHE N N 15 116.309 0.026 . . . . . . 36 F N . 15332 1 441 . 1 1 38 38 GLY H H 1 7.809 0.003 . . . . . . 37 G NH . 15332 1 442 . 1 1 38 38 GLY HA2 H 1 4.417 0.006 . . . . . . 37 G HA2 . 15332 1 443 . 1 1 38 38 GLY HA3 H 1 3.778 0.004 . . . . . . 37 G HA3 . 15332 1 444 . 1 1 38 38 GLY C C 13 170.881 . . . . . . . 37 G CO . 15332 1 445 . 1 1 38 38 GLY CA C 13 44.251 0.078 . . . . . . 37 G CA . 15332 1 446 . 1 1 38 38 GLY N N 15 108.554 0.032 . . . . . . 37 G N . 15332 1 447 . 1 1 39 39 GLN H H 1 7.952 0.001 . . . . . . 38 Q NH . 15332 1 448 . 1 1 39 39 GLN HA H 1 4.697 . . . . . . . 38 Q HA . 15332 1 449 . 1 1 39 39 GLN HB2 H 1 1.956 . . . . . . . 38 Q HB2 . 15332 1 450 . 1 1 39 39 GLN HB3 H 1 1.956 . . . . . . . 38 Q HB3 . 15332 1 451 . 1 1 39 39 GLN HE21 H 1 7.554 . . . . . . . 38 Q HE21 . 15332 1 452 . 1 1 39 39 GLN HE22 H 1 6.938 . . . . . . . 38 Q HE22 . 15332 1 453 . 1 1 39 39 GLN HG2 H 1 2.247 . . . . . . . 38 Q HG2 . 15332 1 454 . 1 1 39 39 GLN HG3 H 1 2.247 . . . . . . . 38 Q HG3 . 15332 1 455 . 1 1 39 39 GLN CA C 13 52.767 . . . . . . . 38 Q CA . 15332 1 456 . 1 1 39 39 GLN CB C 13 29.981 . . . . . . . 38 Q CB . 15332 1 457 . 1 1 39 39 GLN N N 15 112.790 0.035 . . . . . . 38 Q N . 15332 1 458 . 1 1 39 39 GLN NE2 N 15 112.074 0.037 . . . . . . 38 Q NE2 . 15332 1 459 . 1 1 40 40 PRO HA H 1 4.790 0.002 . . . . . . 39 P HA . 15332 1 460 . 1 1 40 40 PRO HB2 H 1 2.200 . . . . . . . 39 P HB2 . 15332 1 461 . 1 1 40 40 PRO HB3 H 1 1.960 . . . . . . . 39 P HB3 . 15332 1 462 . 1 1 40 40 PRO HD2 H 1 3.615 . . . . . . . 39 P HD2 . 15332 1 463 . 1 1 40 40 PRO HD3 H 1 3.615 . . . . . . . 39 P HD3 . 15332 1 464 . 1 1 40 40 PRO HG2 H 1 1.770 . . . . . . . 39 P HG2 . 15332 1 465 . 1 1 40 40 PRO HG3 H 1 1.770 . . . . . . . 39 P HG3 . 15332 1 466 . 1 1 40 40 PRO C C 13 176.056 . . . . . . . 39 P CO . 15332 1 467 . 1 1 40 40 PRO CA C 13 62.116 . . . . . . . 39 P CA . 15332 1 468 . 1 1 40 40 PRO CB C 13 32.718 . . . . . . . 39 P CB . 15332 1 469 . 1 1 40 40 PRO CD C 13 50.093 . . . . . . . 39 P CD . 15332 1 470 . 1 1 40 40 PRO CG C 13 24.342 . . . . . . . 39 P CG . 15332 1 471 . 1 1 41 41 LEU H H 1 8.596 0.002 . . . . . . 40 L NH . 15332 1 472 . 1 1 41 41 LEU HA H 1 4.720 . . . . . . . 40 L HA . 15332 1 473 . 1 1 41 41 LEU HB2 H 1 1.396 . . . . . . . 40 L HB2 . 15332 1 474 . 1 1 41 41 LEU HB3 H 1 1.396 . . . . . . . 40 L HB3 . 15332 1 475 . 1 1 41 41 LEU HD11 H 1 0.519 . . . . . . . 40 L HD1 . 15332 1 476 . 1 1 41 41 LEU HD12 H 1 0.519 . . . . . . . 40 L HD1 . 15332 1 477 . 1 1 41 41 LEU HD13 H 1 0.519 . . . . . . . 40 L HD1 . 15332 1 478 . 1 1 41 41 LEU HD21 H 1 0.231 . . . . . . . 40 L HD2 . 15332 1 479 . 1 1 41 41 LEU HD22 H 1 0.231 . . . . . . . 40 L HD2 . 15332 1 480 . 1 1 41 41 LEU HD23 H 1 0.231 . . . . . . . 40 L HD2 . 15332 1 481 . 1 1 41 41 LEU HG H 1 0.994 . . . . . . . 40 L HG . 15332 1 482 . 1 1 41 41 LEU C C 13 175.083 . . . . . . . 40 L CO . 15332 1 483 . 1 1 41 41 LEU CA C 13 53.633 . . . . . . . 40 L CA . 15332 1 484 . 1 1 41 41 LEU CB C 13 46.218 . . . . . . . 40 L CB . 15332 1 485 . 1 1 41 41 LEU CD1 C 13 26.024 . . . . . . . 40 L CD1 . 15332 1 486 . 1 1 41 41 LEU CD2 C 13 26.024 . . . . . . . 40 L CD2 . 15332 1 487 . 1 1 41 41 LEU CG C 13 26.520 . . . . . . . 40 L CG . 15332 1 488 . 1 1 41 41 LEU N N 15 125.589 0.082 . . . . . . 40 L N . 15332 1 489 . 1 1 42 42 ASP H H 1 9.034 . . . . . . . 41 D NH . 15332 1 490 . 1 1 42 42 ASP HA H 1 4.866 . . . . . . . 41 D HA . 15332 1 491 . 1 1 42 42 ASP HB2 H 1 2.599 . . . . . . . 41 D HB2 . 15332 1 492 . 1 1 42 42 ASP HB3 H 1 2.292 . . . . . . . 41 D HB3 . 15332 1 493 . 1 1 42 42 ASP C C 13 175.162 . . . . . . . 41 D CO . 15332 1 494 . 1 1 42 42 ASP CA C 13 53.998 0.036 . . . . . . 41 D CA . 15332 1 495 . 1 1 42 42 ASP CB C 13 41.721 0.055 . . . . . . 41 D CB . 15332 1 496 . 1 1 42 42 ASP N N 15 121.286 . . . . . . . 41 D N . 15332 1 497 . 1 1 43 43 LEU H H 1 9.053 . . . . . . . 42 L NH . 15332 1 498 . 1 1 43 43 LEU HA H 1 4.508 . . . . . . . 42 L HA . 15332 1 499 . 1 1 43 43 LEU HB2 H 1 2.207 . . . . . . . 42 L HB2 . 15332 1 500 . 1 1 43 43 LEU HB3 H 1 2.207 . . . . . . . 42 L HB3 . 15332 1 501 . 1 1 43 43 LEU HD11 H 1 0.838 . . . . . . . 42 L HD1 . 15332 1 502 . 1 1 43 43 LEU HD12 H 1 0.838 . . . . . . . 42 L HD1 . 15332 1 503 . 1 1 43 43 LEU HD13 H 1 0.838 . . . . . . . 42 L HD1 . 15332 1 504 . 1 1 43 43 LEU HD21 H 1 0.838 . . . . . . . 42 L HD2 . 15332 1 505 . 1 1 43 43 LEU HD22 H 1 0.838 . . . . . . . 42 L HD2 . 15332 1 506 . 1 1 43 43 LEU HD23 H 1 0.838 . . . . . . . 42 L HD2 . 15332 1 507 . 1 1 43 43 LEU HG H 1 1.850 . . . . . . . 42 L HG . 15332 1 508 . 1 1 43 43 LEU C C 13 174.730 . . . . . . . 42 L CO . 15332 1 509 . 1 1 43 43 LEU CA C 13 55.014 0.101 . . . . . . 42 L CA . 15332 1 510 . 1 1 43 43 LEU CB C 13 42.763 0.108 . . . . . . 42 L CB . 15332 1 511 . 1 1 43 43 LEU CD1 C 13 25.488 . . . . . . . 42 L CD1 . 15332 1 512 . 1 1 43 43 LEU CD2 C 13 25.488 . . . . . . . 42 L CD2 . 15332 1 513 . 1 1 43 43 LEU CG C 13 28.272 . . . . . . . 42 L CG . 15332 1 514 . 1 1 43 43 LEU N N 15 123.362 . . . . . . . 42 L N . 15332 1 515 . 1 1 44 44 HIS H H 1 8.736 0.004 . . . . . . 43 H NH . 15332 1 516 . 1 1 44 44 HIS HA H 1 5.076 0.004 . . . . . . 43 H HA . 15332 1 517 . 1 1 44 44 HIS HB2 H 1 3.204 0.013 . . . . . . 43 H HB2 . 15332 1 518 . 1 1 44 44 HIS HB3 H 1 2.793 0.006 . . . . . . 43 H HB3 . 15332 1 519 . 1 1 44 44 HIS HD2 H 1 6.754 . . . . . . . 43 H HD2 . 15332 1 520 . 1 1 44 44 HIS C C 13 174.654 . . . . . . . 43 H CO . 15332 1 521 . 1 1 44 44 HIS CA C 13 55.087 0.091 . . . . . . 43 H CA . 15332 1 522 . 1 1 44 44 HIS CB C 13 31.680 0.012 . . . . . . 43 H CB . 15332 1 523 . 1 1 44 44 HIS N N 15 122.900 0.020 . . . . . . 43 H N . 15332 1 524 . 1 1 45 45 TYR H H 1 9.274 0.004 . . . . . . 44 Y NH . 15332 1 525 . 1 1 45 45 TYR HA H 1 5.129 . . . . . . . 44 Y HA . 15332 1 526 . 1 1 45 45 TYR HB2 H 1 2.914 . . . . . . . 44 Y HB2 . 15332 1 527 . 1 1 45 45 TYR HB3 H 1 2.914 . . . . . . . 44 Y HB3 . 15332 1 528 . 1 1 45 45 TYR HD1 H 1 6.962 . . . . . . . 44 Y HD1 . 15332 1 529 . 1 1 45 45 TYR HD2 H 1 6.962 . . . . . . . 44 Y HD2 . 15332 1 530 . 1 1 45 45 TYR HE1 H 1 6.733 . . . . . . . 44 Y HE1 . 15332 1 531 . 1 1 45 45 TYR HE2 H 1 6.733 . . . . . . . 44 Y HE2 . 15332 1 532 . 1 1 45 45 TYR C C 13 173.736 . . . . . . . 44 Y CO . 15332 1 533 . 1 1 45 45 TYR CA C 13 56.476 . . . . . . . 44 Y CA . 15332 1 534 . 1 1 45 45 TYR CB C 13 39.785 . . . . . . . 44 Y CB . 15332 1 535 . 1 1 45 45 TYR N N 15 125.447 0.099 . . . . . . 44 Y N . 15332 1 536 . 1 1 46 46 MET H H 1 8.082 . . . . . . . 45 M NH . 15332 1 537 . 1 1 46 46 MET HA H 1 4.946 0.014 . . . . . . 45 M HA . 15332 1 538 . 1 1 46 46 MET HB2 H 1 1.833 0.009 . . . . . . 45 M HB2 . 15332 1 539 . 1 1 46 46 MET HB3 H 1 1.683 0.005 . . . . . . 45 M HB3 . 15332 1 540 . 1 1 46 46 MET HG2 H 1 2.363 0.006 . . . . . . 45 M HG2 . 15332 1 541 . 1 1 46 46 MET HG3 H 1 2.363 0.006 . . . . . . 45 M HG3 . 15332 1 542 . 1 1 46 46 MET C C 13 174.761 . . . . . . . 45 M CO . 15332 1 543 . 1 1 46 46 MET CA C 13 53.248 0.087 . . . . . . 45 M CA . 15332 1 544 . 1 1 46 46 MET CB C 13 33.132 0.079 . . . . . . 45 M CB . 15332 1 545 . 1 1 46 46 MET CG C 13 31.442 . . . . . . . 45 M CG . 15332 1 546 . 1 1 46 46 MET N N 15 124.845 . . . . . . . 45 M N . 15332 1 547 . 1 1 47 47 ASN H H 1 8.327 0.004 . . . . . . 46 N NH . 15332 1 548 . 1 1 47 47 ASN HA H 1 4.560 0.003 . . . . . . 46 N HA . 15332 1 549 . 1 1 47 47 ASN HB2 H 1 2.564 0.013 . . . . . . 46 N HB2 . 15332 1 550 . 1 1 47 47 ASN HB3 H 1 2.564 0.013 . . . . . . 46 N HB3 . 15332 1 551 . 1 1 47 47 ASN HD21 H 1 7.316 0.000 . . . . . . 46 N HD21 . 15332 1 552 . 1 1 47 47 ASN HD22 H 1 6.955 0.001 . . . . . . 46 N HD22 . 15332 1 553 . 1 1 47 47 ASN C C 13 174.769 . . . . . . . 46 N CO . 15332 1 554 . 1 1 47 47 ASN CA C 13 52.295 0.112 . . . . . . 46 N CA . 15332 1 555 . 1 1 47 47 ASN CB C 13 39.780 0.028 . . . . . . 46 N CB . 15332 1 556 . 1 1 47 47 ASN N N 15 121.602 0.019 . . . . . . 46 N N . 15332 1 557 . 1 1 47 47 ASN ND2 N 15 111.358 0.030 . . . . . . 46 N ND2 . 15332 1 558 . 1 1 48 48 ASN H H 1 8.880 0.003 . . . . . . 47 N NH . 15332 1 559 . 1 1 48 48 ASN HA H 1 4.193 0.006 . . . . . . 47 N HA . 15332 1 560 . 1 1 48 48 ASN HB2 H 1 2.903 0.004 . . . . . . 47 N HB2 . 15332 1 561 . 1 1 48 48 ASN HB3 H 1 2.903 0.004 . . . . . . 47 N HB3 . 15332 1 562 . 1 1 48 48 ASN HD21 H 1 7.573 0.011 . . . . . . 47 N HD21 . 15332 1 563 . 1 1 48 48 ASN HD22 H 1 6.887 0.002 . . . . . . 47 N HD22 . 15332 1 564 . 1 1 48 48 ASN C C 13 174.679 . . . . . . . 47 N CO . 15332 1 565 . 1 1 48 48 ASN CA C 13 55.456 0.065 . . . . . . 47 N CA . 15332 1 566 . 1 1 48 48 ASN CB C 13 37.115 0.036 . . . . . . 47 N CB . 15332 1 567 . 1 1 48 48 ASN N N 15 121.951 0.036 . . . . . . 47 N N . 15332 1 568 . 1 1 48 48 ASN ND2 N 15 113.501 0.016 . . . . . . 47 N ND2 . 15332 1 569 . 1 1 49 49 GLU H H 1 8.829 0.004 . . . . . . 48 E NH . 15332 1 570 . 1 1 49 49 GLU HA H 1 4.138 0.004 . . . . . . 48 E HA . 15332 1 571 . 1 1 49 49 GLU HB2 H 1 2.114 0.002 . . . . . . 48 E HB2 . 15332 1 572 . 1 1 49 49 GLU HB3 H 1 2.114 0.002 . . . . . . 48 E HB3 . 15332 1 573 . 1 1 49 49 GLU HG2 H 1 2.230 . . . . . . . 48 E HG2 . 15332 1 574 . 1 1 49 49 GLU HG3 H 1 2.230 . . . . . . . 48 E HG3 . 15332 1 575 . 1 1 49 49 GLU C C 13 175.504 . . . . . . . 48 E CO . 15332 1 576 . 1 1 49 49 GLU CA C 13 57.618 . . . . . . . 48 E CA . 15332 1 577 . 1 1 49 49 GLU CB C 13 29.270 . . . . . . . 48 E CB . 15332 1 578 . 1 1 49 49 GLU CG C 13 36.300 . . . . . . . 48 E CG . 15332 1 579 . 1 1 49 49 GLU N N 15 118.355 0.024 . . . . . . 48 E N . 15332 1 580 . 1 1 50 50 LEU H H 1 7.867 0.005 . . . . . . 49 L NH . 15332 1 581 . 1 1 50 50 LEU HA H 1 4.489 0.005 . . . . . . 49 L HA . 15332 1 582 . 1 1 50 50 LEU HB2 H 1 1.637 0.005 . . . . . . 49 L HB2 . 15332 1 583 . 1 1 50 50 LEU HB3 H 1 1.637 0.005 . . . . . . 49 L HB3 . 15332 1 584 . 1 1 50 50 LEU HD11 H 1 0.887 0.007 . . . . . . 49 L HD1 . 15332 1 585 . 1 1 50 50 LEU HD12 H 1 0.887 0.007 . . . . . . 49 L HD1 . 15332 1 586 . 1 1 50 50 LEU HD13 H 1 0.887 0.007 . . . . . . 49 L HD1 . 15332 1 587 . 1 1 50 50 LEU HD21 H 1 0.887 0.007 . . . . . . 49 L HD2 . 15332 1 588 . 1 1 50 50 LEU HD22 H 1 0.887 0.007 . . . . . . 49 L HD2 . 15332 1 589 . 1 1 50 50 LEU HD23 H 1 0.887 0.007 . . . . . . 49 L HD2 . 15332 1 590 . 1 1 50 50 LEU C C 13 175.177 . . . . . . . 49 L CO . 15332 1 591 . 1 1 50 50 LEU CA C 13 54.380 0.046 . . . . . . 49 L CA . 15332 1 592 . 1 1 50 50 LEU CB C 13 43.717 0.049 . . . . . . 49 L CB . 15332 1 593 . 1 1 50 50 LEU CD1 C 13 24.514 . . . . . . . 49 L CD1 . 15332 1 594 . 1 1 50 50 LEU CD2 C 13 24.514 . . . . . . . 49 L CD2 . 15332 1 595 . 1 1 50 50 LEU CG C 13 26.795 . . . . . . . 49 L CG . 15332 1 596 . 1 1 50 50 LEU N N 15 122.245 0.011 . . . . . . 49 L N . 15332 1 597 . 1 1 51 51 SER H H 1 8.171 0.004 . . . . . . 50 S NH . 15332 1 598 . 1 1 51 51 SER HA H 1 5.124 0.006 . . . . . . 50 S HA . 15332 1 599 . 1 1 51 51 SER HB2 H 1 3.740 0.007 . . . . . . 50 S HB2 . 15332 1 600 . 1 1 51 51 SER HB3 H 1 3.635 0.008 . . . . . . 50 S HB3 . 15332 1 601 . 1 1 51 51 SER C C 13 174.528 . . . . . . . 50 S CO . 15332 1 602 . 1 1 51 51 SER CA C 13 56.959 0.034 . . . . . . 50 S CA . 15332 1 603 . 1 1 51 51 SER CB C 13 64.483 0.315 . . . . . . 50 S CB . 15332 1 604 . 1 1 51 51 SER N N 15 117.948 0.040 . . . . . . 50 S N . 15332 1 605 . 1 1 52 52 ILE H H 1 9.077 0.004 . . . . . . 51 I NH . 15332 1 606 . 1 1 52 52 ILE HA H 1 4.342 0.003 . . . . . . 51 I HA . 15332 1 607 . 1 1 52 52 ILE HB H 1 1.660 0.008 . . . . . . 51 I HB . 15332 1 608 . 1 1 52 52 ILE HD11 H 1 0.776 0.003 . . . . . . 51 I HD1 . 15332 1 609 . 1 1 52 52 ILE HD12 H 1 0.776 0.003 . . . . . . 51 I HD1 . 15332 1 610 . 1 1 52 52 ILE HD13 H 1 0.776 0.003 . . . . . . 51 I HD1 . 15332 1 611 . 1 1 52 52 ILE HG12 H 1 1.419 0.005 . . . . . . 51 I HG12 . 15332 1 612 . 1 1 52 52 ILE HG13 H 1 1.044 0.004 . . . . . . 51 I HG13 . 15332 1 613 . 1 1 52 52 ILE HG21 H 1 0.857 0.007 . . . . . . 51 I HG2 . 15332 1 614 . 1 1 52 52 ILE HG22 H 1 0.857 0.007 . . . . . . 51 I HG2 . 15332 1 615 . 1 1 52 52 ILE HG23 H 1 0.857 0.007 . . . . . . 51 I HG2 . 15332 1 616 . 1 1 52 52 ILE C C 13 174.627 . . . . . . . 51 I CO . 15332 1 617 . 1 1 52 52 ILE CA C 13 60.368 0.035 . . . . . . 51 I CA . 15332 1 618 . 1 1 52 52 ILE CB C 13 41.627 0.013 . . . . . . 51 I CB . 15332 1 619 . 1 1 52 52 ILE CD1 C 13 13.741 . . . . . . . 51 I CD1 . 15332 1 620 . 1 1 52 52 ILE CG1 C 13 26.853 . . . . . . . 51 I CG1 . 15332 1 621 . 1 1 52 52 ILE CG2 C 13 17.857 . . . . . . . 51 I CG2 . 15332 1 622 . 1 1 52 52 ILE N N 15 125.508 0.054 . . . . . . 51 I N . 15332 1 623 . 1 1 53 53 LEU H H 1 8.296 0.004 . . . . . . 52 L NH . 15332 1 624 . 1 1 53 53 LEU HA H 1 4.264 0.006 . . . . . . 52 L HA . 15332 1 625 . 1 1 53 53 LEU HB2 H 1 1.512 0.004 . . . . . . 52 L HB2 . 15332 1 626 . 1 1 53 53 LEU HB3 H 1 1.239 0.011 . . . . . . 52 L HB3 . 15332 1 627 . 1 1 53 53 LEU HD11 H 1 0.666 0.005 . . . . . . 52 L HD1 . 15332 1 628 . 1 1 53 53 LEU HD12 H 1 0.666 0.005 . . . . . . 52 L HD1 . 15332 1 629 . 1 1 53 53 LEU HD13 H 1 0.666 0.005 . . . . . . 52 L HD1 . 15332 1 630 . 1 1 53 53 LEU HD21 H 1 0.510 0.003 . . . . . . 52 L HD2 . 15332 1 631 . 1 1 53 53 LEU HD22 H 1 0.510 0.003 . . . . . . 52 L HD2 . 15332 1 632 . 1 1 53 53 LEU HD23 H 1 0.510 0.003 . . . . . . 52 L HD2 . 15332 1 633 . 1 1 53 53 LEU HG H 1 1.124 0.001 . . . . . . 52 L HG . 15332 1 634 . 1 1 53 53 LEU C C 13 175.963 . . . . . . . 52 L CO . 15332 1 635 . 1 1 53 53 LEU CA C 13 54.852 0.076 . . . . . . 52 L CA . 15332 1 636 . 1 1 53 53 LEU CB C 13 42.281 0.034 . . . . . . 52 L CB . 15332 1 637 . 1 1 53 53 LEU CD1 C 13 25.354 . . . . . . . 52 L CD1 . 15332 1 638 . 1 1 53 53 LEU CD2 C 13 23.376 . . . . . . . 52 L CD2 . 15332 1 639 . 1 1 53 53 LEU CG C 13 27.062 . . . . . . . 52 L CG . 15332 1 640 . 1 1 53 53 LEU N N 15 128.175 0.031 . . . . . . 52 L N . 15332 1 641 . 1 1 54 54 LEU H H 1 8.866 0.004 . . . . . . 53 L NH . 15332 1 642 . 1 1 54 54 LEU HA H 1 4.505 0.005 . . . . . . 53 L HA . 15332 1 643 . 1 1 54 54 LEU HB2 H 1 2.187 0.005 . . . . . . 53 L HB2 . 15332 1 644 . 1 1 54 54 LEU HB3 H 1 1.211 0.013 . . . . . . 53 L HB3 . 15332 1 645 . 1 1 54 54 LEU HD11 H 1 0.686 0.001 . . . . . . 53 L HD1 . 15332 1 646 . 1 1 54 54 LEU HD12 H 1 0.686 0.001 . . . . . . 53 L HD1 . 15332 1 647 . 1 1 54 54 LEU HD13 H 1 0.686 0.001 . . . . . . 53 L HD1 . 15332 1 648 . 1 1 54 54 LEU HD21 H 1 0.686 0.001 . . . . . . 53 L HD2 . 15332 1 649 . 1 1 54 54 LEU HD22 H 1 0.686 0.001 . . . . . . 53 L HD2 . 15332 1 650 . 1 1 54 54 LEU HD23 H 1 0.686 0.001 . . . . . . 53 L HD2 . 15332 1 651 . 1 1 54 54 LEU HG H 1 1.762 . . . . . . . 53 L HG . 15332 1 652 . 1 1 54 54 LEU C C 13 176.253 . . . . . . . 53 L CO . 15332 1 653 . 1 1 54 54 LEU CA C 13 53.960 0.076 . . . . . . 53 L CA . 15332 1 654 . 1 1 54 54 LEU CB C 13 42.003 0.089 . . . . . . 53 L CB . 15332 1 655 . 1 1 54 54 LEU CD1 C 13 24.151 . . . . . . . 53 L CD1 . 15332 1 656 . 1 1 54 54 LEU CD2 C 13 24.151 . . . . . . . 53 L CD2 . 15332 1 657 . 1 1 54 54 LEU CG C 13 26.556 . . . . . . . 53 L CG . 15332 1 658 . 1 1 54 54 LEU N N 15 125.711 0.046 . . . . . . 53 L N . 15332 1 659 . 1 1 55 55 LYS H H 1 9.909 0.002 . . . . . . 54 K NH . 15332 1 660 . 1 1 55 55 LYS HA H 1 4.515 0.001 . . . . . . 54 K HA . 15332 1 661 . 1 1 55 55 LYS HB2 H 1 1.684 0.002 . . . . . . 54 K HB2 . 15332 1 662 . 1 1 55 55 LYS HB3 H 1 1.684 0.002 . . . . . . 54 K HB3 . 15332 1 663 . 1 1 55 55 LYS HD2 H 1 1.648 . . . . . . . 54 K HD2 . 15332 1 664 . 1 1 55 55 LYS HD3 H 1 1.648 . . . . . . . 54 K HD3 . 15332 1 665 . 1 1 55 55 LYS HE2 H 1 2.912 0.000 . . . . . . 54 K HE2 . 15332 1 666 . 1 1 55 55 LYS HE3 H 1 2.912 0.000 . . . . . . 54 K HE3 . 15332 1 667 . 1 1 55 55 LYS HG2 H 1 1.353 0.004 . . . . . . 54 K HG2 . 15332 1 668 . 1 1 55 55 LYS HG3 H 1 1.245 0.005 . . . . . . 54 K HG3 . 15332 1 669 . 1 1 55 55 LYS C C 13 175.257 . . . . . . . 54 K CO . 15332 1 670 . 1 1 55 55 LYS CA C 13 55.806 0.018 . . . . . . 54 K CA . 15332 1 671 . 1 1 55 55 LYS CB C 13 33.999 0.027 . . . . . . 54 K CB . 15332 1 672 . 1 1 55 55 LYS CD C 13 28.547 . . . . . . . 54 K CD . 15332 1 673 . 1 1 55 55 LYS CE C 13 41.424 . . . . . . . 54 K CE . 15332 1 674 . 1 1 55 55 LYS CG C 13 24.163 . . . . . . . 54 K CG . 15332 1 675 . 1 1 55 55 LYS N N 15 125.189 0.040 . . . . . . 54 K N . 15332 1 676 . 1 1 56 56 ASN H H 1 7.155 0.003 . . . . . . 55 N NH . 15332 1 677 . 1 1 56 56 ASN HA H 1 3.425 0.003 . . . . . . 55 N HA . 15332 1 678 . 1 1 56 56 ASN HB2 H 1 2.798 0.008 . . . . . . 55 N HB2 . 15332 1 679 . 1 1 56 56 ASN HB3 H 1 2.798 0.008 . . . . . . 55 N HB3 . 15332 1 680 . 1 1 56 56 ASN HD21 H 1 7.234 0.002 . . . . . . 55 N HD21 . 15332 1 681 . 1 1 56 56 ASN HD22 H 1 6.775 0.004 . . . . . . 55 N HD22 . 15332 1 682 . 1 1 56 56 ASN C C 13 174.495 . . . . . . . 55 N CO . 15332 1 683 . 1 1 56 56 ASN CA C 13 51.364 0.060 . . . . . . 55 N CA . 15332 1 684 . 1 1 56 56 ASN CB C 13 39.531 0.006 . . . . . . 55 N CB . 15332 1 685 . 1 1 56 56 ASN N N 15 113.683 0.026 . . . . . . 55 N N . 15332 1 686 . 1 1 56 56 ASN ND2 N 15 112.603 0.021 . . . . . . 55 N ND2 . 15332 1 687 . 1 1 57 57 GLN H H 1 8.419 0.003 . . . . . . 56 Q NH . 15332 1 688 . 1 1 57 57 GLN HA H 1 3.624 0.006 . . . . . . 56 Q HA . 15332 1 689 . 1 1 57 57 GLN HB2 H 1 2.351 . . . . . . . 56 Q HB2 . 15332 1 690 . 1 1 57 57 GLN HB3 H 1 1.980 0.001 . . . . . . 56 Q HB3 . 15332 1 691 . 1 1 57 57 GLN HE21 H 1 8.790 0.002 . . . . . . 56 Q HE21 . 15332 1 692 . 1 1 57 57 GLN HE22 H 1 7.678 0.002 . . . . . . 56 Q HE22 . 15332 1 693 . 1 1 57 57 GLN HG2 H 1 2.535 0.005 . . . . . . 56 Q HG2 . 15332 1 694 . 1 1 57 57 GLN HG3 H 1 2.460 0.035 . . . . . . 56 Q HG3 . 15332 1 695 . 1 1 57 57 GLN C C 13 176.238 . . . . . . . 56 Q CO . 15332 1 696 . 1 1 57 57 GLN CA C 13 58.643 0.011 . . . . . . 56 Q CA . 15332 1 697 . 1 1 57 57 GLN CB C 13 29.572 0.041 . . . . . . 56 Q CB . 15332 1 698 . 1 1 57 57 GLN CG C 13 32.918 . . . . . . . 56 Q CG . 15332 1 699 . 1 1 57 57 GLN N N 15 117.229 0.017 . . . . . . 56 Q N . 15332 1 700 . 1 1 57 57 GLN NE2 N 15 119.777 0.058 . . . . . . 56 Q NE2 . 15332 1 701 . 1 1 58 58 ASP H H 1 7.910 0.006 . . . . . . 57 D NH . 15332 1 702 . 1 1 58 58 ASP HA H 1 4.287 0.007 . . . . . . 57 D HA . 15332 1 703 . 1 1 58 58 ASP HB2 H 1 2.619 0.006 . . . . . . 57 D HB2 . 15332 1 704 . 1 1 58 58 ASP HB3 H 1 2.619 0.006 . . . . . . 57 D HB3 . 15332 1 705 . 1 1 58 58 ASP C C 13 178.940 . . . . . . . 57 D CO . 15332 1 706 . 1 1 58 58 ASP CA C 13 57.802 . . . . . . . 57 D CA . 15332 1 707 . 1 1 58 58 ASP CB C 13 40.160 0.052 . . . . . . 57 D CB . 15332 1 708 . 1 1 58 58 ASP N N 15 118.923 0.013 . . . . . . 57 D N . 15332 1 709 . 1 1 59 59 ASP H H 1 8.183 . . . . . . . 58 D NH . 15332 1 710 . 1 1 59 59 ASP HA H 1 4.266 0.004 . . . . . . 58 D HA . 15332 1 711 . 1 1 59 59 ASP HB2 H 1 2.815 0.003 . . . . . . 58 D HB2 . 15332 1 712 . 1 1 59 59 ASP HB3 H 1 2.642 0.005 . . . . . . 58 D HB3 . 15332 1 713 . 1 1 59 59 ASP C C 13 178.189 . . . . . . . 58 D CO . 15332 1 714 . 1 1 59 59 ASP CA C 13 57.313 0.071 . . . . . . 58 D CA . 15332 1 715 . 1 1 59 59 ASP CB C 13 41.867 0.022 . . . . . . 58 D CB . 15332 1 716 . 1 1 59 59 ASP N N 15 119.406 . . . . . . . 58 D N . 15332 1 717 . 1 1 60 60 LEU H H 1 7.662 0.002 . . . . . . 59 L NH . 15332 1 718 . 1 1 60 60 LEU HA H 1 3.911 0.010 . . . . . . 59 L HA . 15332 1 719 . 1 1 60 60 LEU HB2 H 1 2.123 0.007 . . . . . . 59 L HB2 . 15332 1 720 . 1 1 60 60 LEU HB3 H 1 1.272 0.005 . . . . . . 59 L HB3 . 15332 1 721 . 1 1 60 60 LEU HD11 H 1 0.650 0.011 . . . . . . 59 L HD1 . 15332 1 722 . 1 1 60 60 LEU HD12 H 1 0.650 0.011 . . . . . . 59 L HD1 . 15332 1 723 . 1 1 60 60 LEU HD13 H 1 0.650 0.011 . . . . . . 59 L HD1 . 15332 1 724 . 1 1 60 60 LEU HD21 H 1 0.650 0.011 . . . . . . 59 L HD2 . 15332 1 725 . 1 1 60 60 LEU HD22 H 1 0.650 0.011 . . . . . . 59 L HD2 . 15332 1 726 . 1 1 60 60 LEU HD23 H 1 0.650 0.011 . . . . . . 59 L HD2 . 15332 1 727 . 1 1 60 60 LEU HG H 1 1.611 0.007 . . . . . . 59 L HG . 15332 1 728 . 1 1 60 60 LEU C C 13 177.345 . . . . . . . 59 L CO . 15332 1 729 . 1 1 60 60 LEU CA C 13 57.845 0.041 . . . . . . 59 L CA . 15332 1 730 . 1 1 60 60 LEU CB C 13 42.397 0.050 . . . . . . 59 L CB . 15332 1 731 . 1 1 60 60 LEU CD1 C 13 21.978 . . . . . . . 59 L CD1 . 15332 1 732 . 1 1 60 60 LEU CD2 C 13 21.978 . . . . . . . 59 L CD2 . 15332 1 733 . 1 1 60 60 LEU CG C 13 26.431 . . . . . . . 59 L CG . 15332 1 734 . 1 1 60 60 LEU N N 15 120.465 0.012 . . . . . . 59 L N . 15332 1 735 . 1 1 61 61 ASP H H 1 9.169 0.002 . . . . . . 60 D NH . 15332 1 736 . 1 1 61 61 ASP HA H 1 4.250 0.007 . . . . . . 60 D HA . 15332 1 737 . 1 1 61 61 ASP HB2 H 1 2.847 0.003 . . . . . . 60 D HB2 . 15332 1 738 . 1 1 61 61 ASP HB3 H 1 2.609 0.003 . . . . . . 60 D HB3 . 15332 1 739 . 1 1 61 61 ASP C C 13 179.709 . . . . . . . 60 D CO . 15332 1 740 . 1 1 61 61 ASP CA C 13 57.639 0.029 . . . . . . 60 D CA . 15332 1 741 . 1 1 61 61 ASP CB C 13 39.564 0.023 . . . . . . 60 D CB . 15332 1 742 . 1 1 61 61 ASP N N 15 120.219 0.031 . . . . . . 60 D N . 15332 1 743 . 1 1 62 62 LYS H H 1 7.790 0.005 . . . . . . 61 K NH . 15332 1 744 . 1 1 62 62 LYS HA H 1 4.033 0.006 . . . . . . 61 K HA . 15332 1 745 . 1 1 62 62 LYS HB2 H 1 1.918 0.008 . . . . . . 61 K HB2 . 15332 1 746 . 1 1 62 62 LYS HB3 H 1 1.918 0.008 . . . . . . 61 K HB3 . 15332 1 747 . 1 1 62 62 LYS HG2 H 1 1.665 . . . . . . . 61 K HG2 . 15332 1 748 . 1 1 62 62 LYS HG3 H 1 1.387 0.005 . . . . . . 61 K HG3 . 15332 1 749 . 1 1 62 62 LYS CA C 13 59.546 0.075 . . . . . . 61 K CA . 15332 1 750 . 1 1 62 62 LYS CB C 13 32.116 0.129 . . . . . . 61 K CB . 15332 1 751 . 1 1 62 62 LYS CD C 13 28.970 . . . . . . . 61 K CD . 15332 1 752 . 1 1 62 62 LYS CE C 13 42.139 . . . . . . . 61 K CE . 15332 1 753 . 1 1 62 62 LYS CG C 13 25.216 . . . . . . . 61 K CG . 15332 1 754 . 1 1 62 62 LYS N N 15 120.697 0.014 . . . . . . 61 K N . 15332 1 755 . 1 1 63 63 ALA H H 1 7.417 0.002 . . . . . . 62 A NH . 15332 1 756 . 1 1 63 63 ALA HA H 1 3.726 0.006 . . . . . . 62 A HA . 15332 1 757 . 1 1 63 63 ALA HB1 H 1 0.763 0.004 . . . . . . 62 A HB . 15332 1 758 . 1 1 63 63 ALA HB2 H 1 0.763 0.004 . . . . . . 62 A HB . 15332 1 759 . 1 1 63 63 ALA HB3 H 1 0.763 0.004 . . . . . . 62 A HB . 15332 1 760 . 1 1 63 63 ALA C C 13 179.035 . . . . . . . 62 A CO . 15332 1 761 . 1 1 63 63 ALA CA C 13 55.194 0.056 . . . . . . 62 A CA . 15332 1 762 . 1 1 63 63 ALA CB C 13 17.175 0.206 . . . . . . 62 A CB . 15332 1 763 . 1 1 63 63 ALA N N 15 122.662 0.012 . . . . . . 62 A N . 15332 1 764 . 1 1 64 64 ILE H H 1 8.324 0.002 . . . . . . 63 I NH . 15332 1 765 . 1 1 64 64 ILE HA H 1 3.480 0.007 . . . . . . 63 I HA . 15332 1 766 . 1 1 64 64 ILE HB H 1 1.810 0.005 . . . . . . 63 I HB . 15332 1 767 . 1 1 64 64 ILE HD11 H 1 1.710 . . . . . . . 63 I HD1 . 15332 1 768 . 1 1 64 64 ILE HD12 H 1 1.710 . . . . . . . 63 I HD1 . 15332 1 769 . 1 1 64 64 ILE HD13 H 1 1.710 . . . . . . . 63 I HD1 . 15332 1 770 . 1 1 64 64 ILE HG12 H 1 0.757 0.006 . . . . . . 63 I HG12 . 15332 1 771 . 1 1 64 64 ILE HG13 H 1 0.757 0.006 . . . . . . 63 I HG13 . 15332 1 772 . 1 1 64 64 ILE HG21 H 1 0.881 0.004 . . . . . . 63 I HG2 . 15332 1 773 . 1 1 64 64 ILE HG22 H 1 0.881 0.004 . . . . . . 63 I HG2 . 15332 1 774 . 1 1 64 64 ILE HG23 H 1 0.881 0.004 . . . . . . 63 I HG2 . 15332 1 775 . 1 1 64 64 ILE C C 13 176.801 . . . . . . . 63 I CO . 15332 1 776 . 1 1 64 64 ILE CA C 13 65.309 0.075 . . . . . . 63 I CA . 15332 1 777 . 1 1 64 64 ILE CB C 13 37.657 0.034 . . . . . . 63 I CB . 15332 1 778 . 1 1 64 64 ILE CD1 C 13 13.721 . . . . . . . 63 I CD1 . 15332 1 779 . 1 1 64 64 ILE CG1 C 13 30.623 . . . . . . . 63 I CG1 . 15332 1 780 . 1 1 64 64 ILE CG2 C 13 17.408 . . . . . . . 63 I CG2 . 15332 1 781 . 1 1 64 64 ILE N N 15 118.684 0.013 . . . . . . 63 I N . 15332 1 782 . 1 1 65 65 ASP H H 1 8.034 0.005 . . . . . . 64 D NH . 15332 1 783 . 1 1 65 65 ASP HA H 1 4.369 0.008 . . . . . . 64 D HA . 15332 1 784 . 1 1 65 65 ASP HB2 H 1 2.718 0.004 . . . . . . 64 D HB2 . 15332 1 785 . 1 1 65 65 ASP HB3 H 1 2.718 0.004 . . . . . . 64 D HB3 . 15332 1 786 . 1 1 65 65 ASP C C 13 178.194 . . . . . . . 64 D CO . 15332 1 787 . 1 1 65 65 ASP CA C 13 57.948 0.019 . . . . . . 64 D CA . 15332 1 788 . 1 1 65 65 ASP CB C 13 41.314 0.046 . . . . . . 64 D CB . 15332 1 789 . 1 1 65 65 ASP N N 15 120.243 0.023 . . . . . . 64 D N . 15332 1 790 . 1 1 66 66 ILE H H 1 7.450 0.003 . . . . . . 65 I NH . 15332 1 791 . 1 1 66 66 ILE HA H 1 3.499 0.004 . . . . . . 65 I HA . 15332 1 792 . 1 1 66 66 ILE HB H 1 2.050 0.000 . . . . . . 65 I HB . 15332 1 793 . 1 1 66 66 ILE HD11 H 1 0.891 0.002 . . . . . . 65 I HD1 . 15332 1 794 . 1 1 66 66 ILE HD12 H 1 0.891 0.002 . . . . . . 65 I HD1 . 15332 1 795 . 1 1 66 66 ILE HD13 H 1 0.891 0.002 . . . . . . 65 I HD1 . 15332 1 796 . 1 1 66 66 ILE HG12 H 1 1.860 0.000 . . . . . . 65 I HG12 . 15332 1 797 . 1 1 66 66 ILE HG13 H 1 1.044 0.001 . . . . . . 65 I HG13 . 15332 1 798 . 1 1 66 66 ILE HG21 H 1 0.928 . . . . . . . 65 I HG2 . 15332 1 799 . 1 1 66 66 ILE HG22 H 1 0.928 . . . . . . . 65 I HG2 . 15332 1 800 . 1 1 66 66 ILE HG23 H 1 0.928 . . . . . . . 65 I HG2 . 15332 1 801 . 1 1 66 66 ILE C C 13 179.330 . . . . . . . 65 I CO . 15332 1 802 . 1 1 66 66 ILE CA C 13 65.290 0.322 . . . . . . 65 I CA . 15332 1 803 . 1 1 66 66 ILE CB C 13 37.329 0.206 . . . . . . 65 I CB . 15332 1 804 . 1 1 66 66 ILE CD1 C 13 13.633 . . . . . . . 65 I CD1 . 15332 1 805 . 1 1 66 66 ILE CG1 C 13 28.857 . . . . . . . 65 I CG1 . 15332 1 806 . 1 1 66 66 ILE CG2 C 13 17.239 . . . . . . . 65 I CG2 . 15332 1 807 . 1 1 66 66 ILE N N 15 118.675 0.014 . . . . . . 65 I N . 15332 1 808 . 1 1 67 67 LEU H H 1 7.577 0.014 . . . . . . 66 L NH . 15332 1 809 . 1 1 67 67 LEU HA H 1 4.135 0.007 . . . . . . 66 L HA . 15332 1 810 . 1 1 67 67 LEU HB2 H 1 2.271 0.001 . . . . . . 66 L HB2 . 15332 1 811 . 1 1 67 67 LEU HB3 H 1 1.436 0.002 . . . . . . 66 L HB3 . 15332 1 812 . 1 1 67 67 LEU HD11 H 1 0.895 0.002 . . . . . . 66 L HD1 . 15332 1 813 . 1 1 67 67 LEU HD12 H 1 0.895 0.002 . . . . . . 66 L HD1 . 15332 1 814 . 1 1 67 67 LEU HD13 H 1 0.895 0.002 . . . . . . 66 L HD1 . 15332 1 815 . 1 1 67 67 LEU HD21 H 1 0.654 0.007 . . . . . . 66 L HD2 . 15332 1 816 . 1 1 67 67 LEU HD22 H 1 0.654 0.007 . . . . . . 66 L HD2 . 15332 1 817 . 1 1 67 67 LEU HD23 H 1 0.654 0.007 . . . . . . 66 L HD2 . 15332 1 818 . 1 1 67 67 LEU HG H 1 1.556 0.009 . . . . . . 66 L HG . 15332 1 819 . 1 1 67 67 LEU C C 13 179.515 . . . . . . . 66 L CO . 15332 1 820 . 1 1 67 67 LEU CA C 13 58.596 0.001 . . . . . . 66 L CA . 15332 1 821 . 1 1 67 67 LEU CB C 13 41.957 0.015 . . . . . . 66 L CB . 15332 1 822 . 1 1 67 67 LEU CD1 C 13 26.711 . . . . . . . 66 L CD1 . 15332 1 823 . 1 1 67 67 LEU CD2 C 13 24.004 . . . . . . . 66 L CD2 . 15332 1 824 . 1 1 67 67 LEU N N 15 122.816 0.027 . . . . . . 66 L N . 15332 1 825 . 1 1 68 68 ASP H H 1 8.867 0.004 . . . . . . 67 D NH . 15332 1 826 . 1 1 68 68 ASP HA H 1 4.340 0.001 . . . . . . 67 D HA . 15332 1 827 . 1 1 68 68 ASP HB2 H 1 2.759 0.005 . . . . . . 67 D HB2 . 15332 1 828 . 1 1 68 68 ASP HB3 H 1 2.599 0.003 . . . . . . 67 D HB3 . 15332 1 829 . 1 1 68 68 ASP C C 13 178.687 . . . . . . . 67 D CO . 15332 1 830 . 1 1 68 68 ASP CA C 13 56.956 0.029 . . . . . . 67 D CA . 15332 1 831 . 1 1 68 68 ASP CB C 13 40.127 0.047 . . . . . . 67 D CB . 15332 1 832 . 1 1 68 68 ASP N N 15 119.226 0.030 . . . . . . 67 D N . 15332 1 833 . 1 1 69 69 ARG H H 1 7.823 0.004 . . . . . . 68 R NH . 15332 1 834 . 1 1 69 69 ARG HA H 1 4.325 0.001 . . . . . . 68 R HA . 15332 1 835 . 1 1 69 69 ARG HB2 H 1 1.934 0.003 . . . . . . 68 R HB2 . 15332 1 836 . 1 1 69 69 ARG HB3 H 1 1.778 0.005 . . . . . . 68 R HB3 . 15332 1 837 . 1 1 69 69 ARG HD2 H 1 3.111 0.017 . . . . . . 68 R HD2 . 15332 1 838 . 1 1 69 69 ARG HD3 H 1 3.111 0.017 . . . . . . 68 R HD3 . 15332 1 839 . 1 1 69 69 ARG HG2 H 1 1.672 . . . . . . . 68 R HG2 . 15332 1 840 . 1 1 69 69 ARG HG3 H 1 1.672 . . . . . . . 68 R HG3 . 15332 1 841 . 1 1 69 69 ARG C C 13 176.778 . . . . . . . 68 R CO . 15332 1 842 . 1 1 69 69 ARG CA C 13 56.865 0.034 . . . . . . 68 R CA . 15332 1 843 . 1 1 69 69 ARG CB C 13 30.875 0.078 . . . . . . 68 R CB . 15332 1 844 . 1 1 69 69 ARG CD C 13 43.501 . . . . . . . 68 R CD . 15332 1 845 . 1 1 69 69 ARG CG C 13 27.645 . . . . . . . 68 R CG . 15332 1 846 . 1 1 69 69 ARG N N 15 117.884 0.009 . . . . . . 68 R N . 15332 1 847 . 1 1 70 70 SER H H 1 7.667 0.003 . . . . . . 69 S NH . 15332 1 848 . 1 1 70 70 SER HA H 1 4.564 0.005 . . . . . . 69 S HA . 15332 1 849 . 1 1 70 70 SER HB2 H 1 4.158 0.009 . . . . . . 69 S HB2 . 15332 1 850 . 1 1 70 70 SER HB3 H 1 4.053 0.007 . . . . . . 69 S HB3 . 15332 1 851 . 1 1 70 70 SER C C 13 175.373 . . . . . . . 69 S CO . 15332 1 852 . 1 1 70 70 SER CA C 13 57.944 0.077 . . . . . . 69 S CA . 15332 1 853 . 1 1 70 70 SER CB C 13 64.114 0.108 . . . . . . 69 S CB . 15332 1 854 . 1 1 70 70 SER N N 15 115.923 0.017 . . . . . . 69 S N . 15332 1 855 . 1 1 71 71 SER H H 1 8.754 0.009 . . . . . . 70 S NH . 15332 1 856 . 1 1 71 71 SER HA H 1 4.468 . . . . . . . 70 S HA . 15332 1 857 . 1 1 71 71 SER HB2 H 1 3.955 0.008 . . . . . . 70 S HB2 . 15332 1 858 . 1 1 71 71 SER HB3 H 1 3.955 0.008 . . . . . . 70 S HB3 . 15332 1 859 . 1 1 71 71 SER CA C 13 59.740 0.022 . . . . . . 70 S CA . 15332 1 860 . 1 1 71 71 SER CB C 13 63.451 0.272 . . . . . . 70 S CB . 15332 1 861 . 1 1 71 71 SER N N 15 119.819 0.026 . . . . . . 70 S N . 15332 1 862 . 1 1 72 72 SER H H 1 8.312 0.002 . . . . . . 71 S NH . 15332 1 863 . 1 1 72 72 SER HA H 1 4.498 0.005 . . . . . . 71 S HA . 15332 1 864 . 1 1 72 72 SER HB2 H 1 3.892 0.012 . . . . . . 71 S HB2 . 15332 1 865 . 1 1 72 72 SER HB3 H 1 3.762 0.002 . . . . . . 71 S HB3 . 15332 1 866 . 1 1 72 72 SER HG H 1 4.778 0.000 . . . . . . 71 S HG . 15332 1 867 . 1 1 72 72 SER C C 13 174.411 . . . . . . . 71 S CO . 15332 1 868 . 1 1 72 72 SER CA C 13 58.684 0.067 . . . . . . 71 S CA . 15332 1 869 . 1 1 72 72 SER CB C 13 64.360 0.141 . . . . . . 71 S CB . 15332 1 870 . 1 1 72 72 SER N N 15 114.892 0.027 . . . . . . 71 S N . 15332 1 871 . 1 1 73 73 MET H H 1 8.154 0.004 . . . . . . 72 M NH . 15332 1 872 . 1 1 73 73 MET HA H 1 4.429 0.006 . . . . . . 72 M HA . 15332 1 873 . 1 1 73 73 MET HB2 H 1 2.140 0.004 . . . . . . 72 M HB2 . 15332 1 874 . 1 1 73 73 MET HB3 H 1 2.140 0.004 . . . . . . 72 M HB3 . 15332 1 875 . 1 1 73 73 MET HG2 H 1 2.688 0.010 . . . . . . 72 M HG2 . 15332 1 876 . 1 1 73 73 MET HG3 H 1 2.567 0.004 . . . . . . 72 M HG3 . 15332 1 877 . 1 1 73 73 MET C C 13 175.984 . . . . . . . 72 M CO . 15332 1 878 . 1 1 73 73 MET CA C 13 56.511 0.023 . . . . . . 72 M CA . 15332 1 879 . 1 1 73 73 MET CB C 13 34.004 0.042 . . . . . . 72 M CB . 15332 1 880 . 1 1 73 73 MET CG C 13 31.873 . . . . . . . 72 M CG . 15332 1 881 . 1 1 73 73 MET N N 15 122.724 0.028 . . . . . . 72 M N . 15332 1 882 . 1 1 74 74 LYS H H 1 8.778 0.005 . . . . . . 73 K NH . 15332 1 883 . 1 1 74 74 LYS HA H 1 4.443 0.007 . . . . . . 73 K HA . 15332 1 884 . 1 1 74 74 LYS HB2 H 1 1.941 0.004 . . . . . . 73 K HB2 . 15332 1 885 . 1 1 74 74 LYS HB3 H 1 1.777 0.006 . . . . . . 73 K HB3 . 15332 1 886 . 1 1 74 74 LYS HD2 H 1 1.614 0.002 . . . . . . 73 K HD2 . 15332 1 887 . 1 1 74 74 LYS HD3 H 1 1.453 . . . . . . . 73 K HD3 . 15332 1 888 . 1 1 74 74 LYS HE2 H 1 2.948 . . . . . . . 73 K HE2 . 15332 1 889 . 1 1 74 74 LYS HE3 H 1 2.948 . . . . . . . 73 K HE3 . 15332 1 890 . 1 1 74 74 LYS C C 13 176.338 . . . . . . . 73 K CO . 15332 1 891 . 1 1 74 74 LYS CA C 13 55.918 0.025 . . . . . . 73 K CA . 15332 1 892 . 1 1 74 74 LYS CB C 13 33.436 0.030 . . . . . . 73 K CB . 15332 1 893 . 1 1 74 74 LYS CD C 13 28.533 . . . . . . . 73 K CD . 15332 1 894 . 1 1 74 74 LYS CE C 13 42.274 . . . . . . . 73 K CE . 15332 1 895 . 1 1 74 74 LYS CG C 13 24.811 . . . . . . . 73 K CG . 15332 1 896 . 1 1 74 74 LYS N N 15 121.639 0.053 . . . . . . 73 K N . 15332 1 897 . 1 1 75 75 SER H H 1 7.808 0.006 . . . . . . 74 S NH . 15332 1 898 . 1 1 75 75 SER HA H 1 4.761 0.008 . . . . . . 74 S HA . 15332 1 899 . 1 1 75 75 SER HB2 H 1 3.692 0.007 . . . . . . 74 S HB2 . 15332 1 900 . 1 1 75 75 SER HB3 H 1 3.461 0.003 . . . . . . 74 S HB3 . 15332 1 901 . 1 1 75 75 SER C C 13 173.054 . . . . . . . 74 S CO . 15332 1 902 . 1 1 75 75 SER CA C 13 57.013 0.074 . . . . . . 74 S CA . 15332 1 903 . 1 1 75 75 SER CB C 13 64.916 0.159 . . . . . . 74 S CB . 15332 1 904 . 1 1 75 75 SER N N 15 112.946 0.021 . . . . . . 74 S N . 15332 1 905 . 1 1 76 76 LEU H H 1 8.591 0.006 . . . . . . 75 L NH . 15332 1 906 . 1 1 76 76 LEU HA H 1 4.532 0.004 . . . . . . 75 L HA . 15332 1 907 . 1 1 76 76 LEU HB2 H 1 1.551 0.003 . . . . . . 75 L HB2 . 15332 1 908 . 1 1 76 76 LEU HB3 H 1 1.426 0.006 . . . . . . 75 L HB3 . 15332 1 909 . 1 1 76 76 LEU HD11 H 1 0.619 0.008 . . . . . . 75 L HD1 . 15332 1 910 . 1 1 76 76 LEU HD12 H 1 0.619 0.008 . . . . . . 75 L HD1 . 15332 1 911 . 1 1 76 76 LEU HD13 H 1 0.619 0.008 . . . . . . 75 L HD1 . 15332 1 912 . 1 1 76 76 LEU HD21 H 1 0.619 0.008 . . . . . . 75 L HD2 . 15332 1 913 . 1 1 76 76 LEU HD22 H 1 0.619 0.008 . . . . . . 75 L HD2 . 15332 1 914 . 1 1 76 76 LEU HD23 H 1 0.619 0.008 . . . . . . 75 L HD2 . 15332 1 915 . 1 1 76 76 LEU C C 13 174.998 . . . . . . . 75 L CO . 15332 1 916 . 1 1 76 76 LEU CA C 13 53.930 0.009 . . . . . . 75 L CA . 15332 1 917 . 1 1 76 76 LEU CB C 13 44.163 0.038 . . . . . . 75 L CB . 15332 1 918 . 1 1 76 76 LEU CD1 C 13 25.268 . . . . . . . 75 L CD1 . 15332 1 919 . 1 1 76 76 LEU CD2 C 13 25.268 . . . . . . . 75 L CD2 . 15332 1 920 . 1 1 76 76 LEU CG C 13 26.997 . . . . . . . 75 L CG . 15332 1 921 . 1 1 76 76 LEU N N 15 122.368 0.021 . . . . . . 75 L N . 15332 1 922 . 1 1 77 77 ARG H H 1 8.789 0.007 . . . . . . 76 R NH . 15332 1 923 . 1 1 77 77 ARG HA H 1 4.844 0.003 . . . . . . 76 R HA . 15332 1 924 . 1 1 77 77 ARG HB2 H 1 1.964 0.004 . . . . . . 76 R HB2 . 15332 1 925 . 1 1 77 77 ARG HB3 H 1 1.776 0.003 . . . . . . 76 R HB3 . 15332 1 926 . 1 1 77 77 ARG HD2 H 1 3.138 0.000 . . . . . . 76 R HD2 . 15332 1 927 . 1 1 77 77 ARG HD3 H 1 3.138 0.000 . . . . . . 76 R HD3 . 15332 1 928 . 1 1 77 77 ARG HG2 H 1 1.602 0.012 . . . . . . 76 R HG2 . 15332 1 929 . 1 1 77 77 ARG HG3 H 1 1.295 . . . . . . . 76 R HG3 . 15332 1 930 . 1 1 77 77 ARG C C 13 174.807 . . . . . . . 76 R CO . 15332 1 931 . 1 1 77 77 ARG CA C 13 56.222 0.036 . . . . . . 76 R CA . 15332 1 932 . 1 1 77 77 ARG CB C 13 30.907 0.057 . . . . . . 76 R CB . 15332 1 933 . 1 1 77 77 ARG CD C 13 43.656 . . . . . . . 76 R CD . 15332 1 934 . 1 1 77 77 ARG CG C 13 27.425 . . . . . . . 76 R CG . 15332 1 935 . 1 1 77 77 ARG N N 15 128.150 0.056 . . . . . . 76 R N . 15332 1 936 . 1 1 78 78 ILE H H 1 8.544 0.005 . . . . . . 77 I NH . 15332 1 937 . 1 1 78 78 ILE HA H 1 4.796 0.009 . . . . . . 77 I HA . 15332 1 938 . 1 1 78 78 ILE HB H 1 1.495 0.003 . . . . . . 77 I HB . 15332 1 939 . 1 1 78 78 ILE HD11 H 1 0.610 0.005 . . . . . . 77 I HD1 . 15332 1 940 . 1 1 78 78 ILE HD12 H 1 0.610 0.005 . . . . . . 77 I HD1 . 15332 1 941 . 1 1 78 78 ILE HD13 H 1 0.610 0.005 . . . . . . 77 I HD1 . 15332 1 942 . 1 1 78 78 ILE HG12 H 1 1.203 0.006 . . . . . . 77 I HG12 . 15332 1 943 . 1 1 78 78 ILE HG13 H 1 1.203 0.006 . . . . . . 77 I HG13 . 15332 1 944 . 1 1 78 78 ILE HG21 H 1 0.878 0.006 . . . . . . 77 I HG2 . 15332 1 945 . 1 1 78 78 ILE HG22 H 1 0.878 0.006 . . . . . . 77 I HG2 . 15332 1 946 . 1 1 78 78 ILE HG23 H 1 0.878 0.006 . . . . . . 77 I HG2 . 15332 1 947 . 1 1 78 78 ILE C C 13 174.304 . . . . . . . 77 I CO . 15332 1 948 . 1 1 78 78 ILE CA C 13 59.241 0.062 . . . . . . 77 I CA . 15332 1 949 . 1 1 78 78 ILE CB C 13 39.737 0.010 . . . . . . 77 I CB . 15332 1 950 . 1 1 78 78 ILE CD1 C 13 12.368 . . . . . . . 77 I CD1 . 15332 1 951 . 1 1 78 78 ILE CG1 C 13 27.412 . . . . . . . 77 I CG1 . 15332 1 952 . 1 1 78 78 ILE CG2 C 13 18.158 . . . . . . . 77 I CG2 . 15332 1 953 . 1 1 78 78 ILE N N 15 126.488 0.031 . . . . . . 77 I N . 15332 1 954 . 1 1 79 79 LEU H H 1 9.173 0.003 . . . . . . 78 L NH . 15332 1 955 . 1 1 79 79 LEU HA H 1 4.724 0.003 . . . . . . 78 L HA . 15332 1 956 . 1 1 79 79 LEU HB2 H 1 1.759 0.002 . . . . . . 78 L HB2 . 15332 1 957 . 1 1 79 79 LEU HB3 H 1 1.452 0.008 . . . . . . 78 L HB3 . 15332 1 958 . 1 1 79 79 LEU HD11 H 1 0.869 0.013 . . . . . . 78 L HD1 . 15332 1 959 . 1 1 79 79 LEU HD12 H 1 0.869 0.013 . . . . . . 78 L HD1 . 15332 1 960 . 1 1 79 79 LEU HD13 H 1 0.869 0.013 . . . . . . 78 L HD1 . 15332 1 961 . 1 1 79 79 LEU HD21 H 1 0.748 0.006 . . . . . . 78 L HD2 . 15332 1 962 . 1 1 79 79 LEU HD22 H 1 0.748 0.006 . . . . . . 78 L HD2 . 15332 1 963 . 1 1 79 79 LEU HD23 H 1 0.748 0.006 . . . . . . 78 L HD2 . 15332 1 964 . 1 1 79 79 LEU HG H 1 1.424 . . . . . . . 78 L HG . 15332 1 965 . 1 1 79 79 LEU C C 13 175.368 . . . . . . . 78 L CO . 15332 1 966 . 1 1 79 79 LEU CA C 13 54.115 0.022 . . . . . . 78 L CA . 15332 1 967 . 1 1 79 79 LEU CB C 13 43.797 0.023 . . . . . . 78 L CB . 15332 1 968 . 1 1 79 79 LEU CD1 C 13 24.019 . . . . . . . 78 L CD1 . 15332 1 969 . 1 1 79 79 LEU CD2 C 13 25.563 . . . . . . . 78 L CD2 . 15332 1 970 . 1 1 79 79 LEU CG C 13 27.846 . . . . . . . 78 L CG . 15332 1 971 . 1 1 79 79 LEU N N 15 130.567 0.023 . . . . . . 78 L N . 15332 1 972 . 1 1 80 80 LEU H H 1 8.752 0.004 . . . . . . 79 L NH . 15332 1 973 . 1 1 80 80 LEU HA H 1 5.436 0.005 . . . . . . 79 L HA . 15332 1 974 . 1 1 80 80 LEU HB2 H 1 1.671 0.008 . . . . . . 79 L HB2 . 15332 1 975 . 1 1 80 80 LEU HB3 H 1 0.924 0.002 . . . . . . 79 L HB3 . 15332 1 976 . 1 1 80 80 LEU HD11 H 1 1.612 0.010 . . . . . . 79 L HD1 . 15332 1 977 . 1 1 80 80 LEU HD12 H 1 1.612 0.010 . . . . . . 79 L HD1 . 15332 1 978 . 1 1 80 80 LEU HD13 H 1 1.612 0.010 . . . . . . 79 L HD1 . 15332 1 979 . 1 1 80 80 LEU HD21 H 1 0.747 . . . . . . . 79 L HD2 . 15332 1 980 . 1 1 80 80 LEU HD22 H 1 0.747 . . . . . . . 79 L HD2 . 15332 1 981 . 1 1 80 80 LEU HD23 H 1 0.747 . . . . . . . 79 L HD2 . 15332 1 982 . 1 1 80 80 LEU HG H 1 -0.038 0.007 . . . . . . 79 L HG . 15332 1 983 . 1 1 80 80 LEU C C 13 176.591 . . . . . . . 79 L CO . 15332 1 984 . 1 1 80 80 LEU CA C 13 52.539 0.063 . . . . . . 79 L CA . 15332 1 985 . 1 1 80 80 LEU CB C 13 42.343 0.019 . . . . . . 79 L CB . 15332 1 986 . 1 1 80 80 LEU CD2 C 13 25.523 . . . . . . . 79 L CD2 . 15332 1 987 . 1 1 80 80 LEU CG C 13 26.198 . . . . . . . 79 L CG . 15332 1 988 . 1 1 80 80 LEU N N 15 125.070 0.017 . . . . . . 79 L N . 15332 1 989 . 1 1 81 81 LEU H H 1 8.506 0.004 . . . . . . 80 L NH . 15332 1 990 . 1 1 81 81 LEU HA H 1 4.928 0.004 . . . . . . 80 L HA . 15332 1 991 . 1 1 81 81 LEU HB2 H 1 1.543 0.006 . . . . . . 80 L HB2 . 15332 1 992 . 1 1 81 81 LEU HB3 H 1 1.543 0.006 . . . . . . 80 L HB3 . 15332 1 993 . 1 1 81 81 LEU HD11 H 1 0.786 0.002 . . . . . . 80 L HD1 . 15332 1 994 . 1 1 81 81 LEU HD12 H 1 0.786 0.002 . . . . . . 80 L HD1 . 15332 1 995 . 1 1 81 81 LEU HD13 H 1 0.786 0.002 . . . . . . 80 L HD1 . 15332 1 996 . 1 1 81 81 LEU HD21 H 1 0.388 0.012 . . . . . . 80 L HD2 . 15332 1 997 . 1 1 81 81 LEU HD22 H 1 0.388 0.012 . . . . . . 80 L HD2 . 15332 1 998 . 1 1 81 81 LEU HD23 H 1 0.388 0.012 . . . . . . 80 L HD2 . 15332 1 999 . 1 1 81 81 LEU HG H 1 1.353 0.003 . . . . . . 80 L HG . 15332 1 1000 . 1 1 81 81 LEU C C 13 176.305 . . . . . . . 80 L CO . 15332 1 1001 . 1 1 81 81 LEU CA C 13 52.856 0.045 . . . . . . 80 L CA . 15332 1 1002 . 1 1 81 81 LEU CB C 13 45.958 . . . . . . . 80 L CB . 15332 1 1003 . 1 1 81 81 LEU CD1 C 13 23.574 . . . . . . . 80 L CD1 . 15332 1 1004 . 1 1 81 81 LEU CD2 C 13 23.574 . . . . . . . 80 L CD2 . 15332 1 1005 . 1 1 81 81 LEU CG C 13 27.040 . . . . . . . 80 L CG . 15332 1 1006 . 1 1 81 81 LEU N N 15 124.051 0.045 . . . . . . 80 L N . 15332 1 1007 . 1 1 82 82 SER H H 1 8.736 0.002 . . . . . . 81 S NH . 15332 1 1008 . 1 1 82 82 SER HA H 1 4.502 . . . . . . . 81 S HA . 15332 1 1009 . 1 1 82 82 SER HB2 H 1 3.885 . . . . . . . 81 S HB2 . 15332 1 1010 . 1 1 82 82 SER HB3 H 1 3.885 . . . . . . . 81 S HB3 . 15332 1 1011 . 1 1 82 82 SER C C 13 174.964 . . . . . . . 81 S CO . 15332 1 1012 . 1 1 82 82 SER CA C 13 58.842 0.062 . . . . . . 81 S CA . 15332 1 1013 . 1 1 82 82 SER CB C 13 63.825 0.083 . . . . . . 81 S CB . 15332 1 1014 . 1 1 82 82 SER N N 15 116.999 0.014 . . . . . . 81 S N . 15332 1 1015 . 1 1 83 83 GLN H H 1 8.255 0.003 . . . . . . 82 Q NH . 15332 1 1016 . 1 1 83 83 GLN HA H 1 4.207 . . . . . . . 82 Q HA . 15332 1 1017 . 1 1 83 83 GLN HB2 H 1 1.946 . . . . . . . 82 Q HB2 . 15332 1 1018 . 1 1 83 83 GLN HB3 H 1 1.946 . . . . . . . 82 Q HB3 . 15332 1 1019 . 1 1 83 83 GLN HE21 H 1 7.462 0.001 . . . . . . 82 Q HE21 . 15332 1 1020 . 1 1 83 83 GLN HE22 H 1 6.723 0.000 . . . . . . 82 Q HE22 . 15332 1 1021 . 1 1 83 83 GLN HG2 H 1 2.293 0.006 . . . . . . 82 Q HG2 . 15332 1 1022 . 1 1 83 83 GLN HG3 H 1 2.293 0.006 . . . . . . 82 Q HG3 . 15332 1 1023 . 1 1 83 83 GLN C C 13 176.249 . . . . . . . 82 Q CO . 15332 1 1024 . 1 1 83 83 GLN CA C 13 56.444 . . . . . . . 82 Q CA . 15332 1 1025 . 1 1 83 83 GLN CB C 13 29.690 . . . . . . . 82 Q CB . 15332 1 1026 . 1 1 83 83 GLN CG C 13 33.901 . . . . . . . 82 Q CG . 15332 1 1027 . 1 1 83 83 GLN N N 15 123.652 0.032 . . . . . . 82 Q N . 15332 1 1028 . 1 1 83 83 GLN NE2 N 15 111.559 0.012 . . . . . . 82 Q NE2 . 15332 1 1029 . 1 1 84 84 ASP H H 1 8.479 0.001 . . . . . . 83 D NH . 15332 1 1030 . 1 1 84 84 ASP HA H 1 4.518 0.010 . . . . . . 83 D HA . 15332 1 1031 . 1 1 84 84 ASP HB2 H 1 2.710 0.006 . . . . . . 83 D HB2 . 15332 1 1032 . 1 1 84 84 ASP HB3 H 1 2.585 0.002 . . . . . . 83 D HB3 . 15332 1 1033 . 1 1 84 84 ASP C C 13 176.663 . . . . . . . 83 D CO . 15332 1 1034 . 1 1 84 84 ASP CA C 13 54.268 0.051 . . . . . . 83 D CA . 15332 1 1035 . 1 1 84 84 ASP CB C 13 40.872 0.042 . . . . . . 83 D CB . 15332 1 1036 . 1 1 84 84 ASP N N 15 121.790 0.013 . . . . . . 83 D N . 15332 1 1037 . 1 1 85 85 ARG H H 1 8.282 0.006 . . . . . . 84 R NH . 15332 1 1038 . 1 1 85 85 ARG HA H 1 4.241 0.005 . . . . . . 84 R HA . 15332 1 1039 . 1 1 85 85 ARG HB2 H 1 1.843 0.004 . . . . . . 84 R HB2 . 15332 1 1040 . 1 1 85 85 ARG HB3 H 1 1.718 0.002 . . . . . . 84 R HB3 . 15332 1 1041 . 1 1 85 85 ARG HD2 H 1 3.138 0.002 . . . . . . 84 R HD2 . 15332 1 1042 . 1 1 85 85 ARG HD3 H 1 3.138 0.002 . . . . . . 84 R HD3 . 15332 1 1043 . 1 1 85 85 ARG HG2 H 1 1.568 0.001 . . . . . . 84 R HG2 . 15332 1 1044 . 1 1 85 85 ARG HG3 H 1 1.568 0.001 . . . . . . 84 R HG3 . 15332 1 1045 . 1 1 85 85 ARG C C 13 176.258 . . . . . . . 84 R CO . 15332 1 1046 . 1 1 85 85 ARG CA C 13 56.305 0.037 . . . . . . 84 R CA . 15332 1 1047 . 1 1 85 85 ARG CB C 13 30.274 0.054 . . . . . . 84 R CB . 15332 1 1048 . 1 1 85 85 ARG CD C 13 43.172 . . . . . . . 84 R CD . 15332 1 1049 . 1 1 85 85 ARG CG C 13 26.372 . . . . . . . 84 R CG . 15332 1 1050 . 1 1 85 85 ARG N N 15 122.085 0.022 . . . . . . 84 R N . 15332 1 1051 . 1 1 86 86 ASN H H 1 8.460 0.003 . . . . . . 85 N NH . 15332 1 1052 . 1 1 86 86 ASN HA H 1 4.644 0.013 . . . . . . 85 N HA . 15332 1 1053 . 1 1 86 86 ASN HB2 H 1 2.750 0.007 . . . . . . 85 N HB2 . 15332 1 1054 . 1 1 86 86 ASN HB3 H 1 2.750 0.007 . . . . . . 85 N HB3 . 15332 1 1055 . 1 1 86 86 ASN HD21 H 1 7.705 0.004 . . . . . . 85 N HD21 . 15332 1 1056 . 1 1 86 86 ASN HD22 H 1 6.915 0.001 . . . . . . 85 N HD22 . 15332 1 1057 . 1 1 86 86 ASN CA C 13 53.604 0.059 . . . . . . 85 N CA . 15332 1 1058 . 1 1 86 86 ASN CB C 13 38.667 0.016 . . . . . . 85 N CB . 15332 1 1059 . 1 1 86 86 ASN N N 15 118.735 0.032 . . . . . . 85 N N . 15332 1 1060 . 1 1 86 86 ASN ND2 N 15 113.519 0.016 . . . . . . 85 N ND2 . 15332 1 stop_ save_