data_4466 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4466 _Entry.Title ; Chemical Shift assignments for Cu(I) Pseudoazurin from Paracoccus pantotrophus ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-11-30 _Entry.Accession_date 1999-12-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Gary Thompson . S. . 4466 2 Yun-Chung Leung . . . 4466 3 Stuart Ferguson . J. . 4466 4 Sheena Radford . E. . 4466 5 Christina Redfield . . . 4466 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4466 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 838 4466 '15N chemical shifts' 121 4466 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-08-09 . update author 'Correction of system description.' 4466 2 . . 2002-06-11 . original author 'Original release.' 4466 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4466 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The Structure and Dynamics in Solution of Cu(I) Pseudoazurin from Paracoccus pantotrophus. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 9 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 846 _Citation.Page_last 858 _Citation.Year 2000 _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 Gary Thompson . S. . 4466 1 2 Yun-Chung Leung . . . 4466 1 3 Stuart Ferguson . J. . 4466 1 4 Sheena Radford . E. . 4466 1 5 Christina Redfield . . . 4466 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'nuclear magnetic resonance' 4466 1 dynamics 4466 1 structure 4466 1 cupredoxin 4466 1 'electron transfer' 4466 1 stop_ save_ save_live_cs_ref _Citation.Sf_category citations _Citation.Sf_framecode live_cs_ref _Citation.Entry_ID 4466 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Protein NMR Spectroscopy, (Principles and Paractice) Cavanagh J., Fairbrother W. J., Palmer III A. G., & Skelton N. J. 1st Edn. Academic Press, 1996. page 175-176. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_pazcui _Assembly.Sf_category assembly _Assembly.Sf_framecode system_pazcui _Assembly.Entry_ID 4466 _Assembly.ID 1 _Assembly.Name 'Cu(I) Pseudoazurin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 13404.83 _Assembly.Enzyme_commission_number . _Assembly.Details 'The system contains a reduced [Cu(I)] ion.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4466 1 stop_ 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 Pseudoazurin 1 $paz . . . native . . . . . 4466 1 2 'Copper I ion' 2 $CU1 . . . native . . . . . 4466 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 2 . 2 CU1 1 1 CU . 1 . 1 HIS 40 40 ND1 . . . . . . . . . . 4466 1 2 coordination single . 2 . 2 CU1 1 1 CU . 1 . 1 CYS 78 78 SG . . . . . . . . . . 4466 1 3 coordination single . 2 . 2 CU1 1 1 CU . 1 . 1 HIS 81 81 ND1 . . . . . . . . . . 4466 1 4 coordination single . 2 . 2 CU1 1 1 CU . 1 . 1 MET 86 86 SD . . . . . . . . . . 4466 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 78 78 HG . . . . 4466 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Cu(I) Pseudoazurin' system 4466 1 paz abbreviation 4466 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Electron transfer' 4466 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_paz _Entity.Sf_category entity _Entity.Sf_framecode paz _Entity.Entry_ID 4466 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pseudoazurin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATHEVHMLNKGESGAMVFEP AFVRAEPGDVINFVPTDKSH NVEAIKEILPEGVESFKSKI NESYTLTVTEPGLYGVKCTP HFGMGMVGLVQVGDAPENLD AAKTAKMPKKARERMDAELA QVN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13341.29 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 PDB 1ADW . Pseudoazurin . . . . . 100.00 123 100.00 100.00 1.01e-83 . . . . 4466 1 2 no PDB 3ERX . "High-Resolution Structure Of Paracoccus Pantotrophus Pseudoazurin" . . . . . 100.00 123 100.00 100.00 1.01e-83 . . . . 4466 1 3 no PDB 4BWT . "Three-dimensional Structure Of Paracoccus Pantotrophus Pseudoazurin At Ph 6.5" . . . . . 100.00 123 100.00 100.00 1.01e-83 . . . . 4466 1 4 no PDB 4BWU . "Three-dimensional Structure Of The K109a Mutant Of Paracoccus Pantotrophus Pseudoazurin At Ph 5.5" . . . . . 100.00 123 99.19 99.19 6.89e-83 . . . . 4466 1 5 no PDB 4BXV . "Three-dimensional Structure Of The Mutant K109a Of Paracoccus Pantotrophus Pseudoazurin At Ph 7.0" . . . . . 100.00 123 99.19 99.19 6.89e-83 . . . . 4466 1 6 no EMBL CAA93848 . "pseudoazurin [Paracoccus denitrificans]" . . . . . 100.00 145 100.00 100.00 6.94e-84 . . . . 4466 1 7 no EMBL CAA97485 . "pseudoazurin [Paracoccus denitrificans]" . . . . . 100.00 145 100.00 100.00 6.94e-84 . . . . 4466 1 8 no GB KGJ09874 . "pseudoazurin [Paracoccus versutus]" . . . . . 100.00 145 97.56 100.00 2.21e-82 . . . . 4466 1 9 no REF WP_024842647 . "pseudoazurin [Paracoccus pantotrophus]" . . . . . 100.00 145 100.00 100.00 6.94e-84 . . . . 4466 1 10 no REF WP_036756592 . "pseudoazurin [Paracoccus versutus]" . . . . . 100.00 145 97.56 100.00 2.21e-82 . . . . 4466 1 11 no SP P80401 . "RecName: Full=Pseudoazurin; Flags: Precursor" . . . . . 100.00 145 100.00 100.00 6.94e-84 . . . . 4466 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Electron transfer' 4466 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID pseudoazurin common 4466 1 paz abbreviation 4466 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 . ALA . 4466 1 2 . THR . 4466 1 3 . HIS . 4466 1 4 . GLU . 4466 1 5 . VAL . 4466 1 6 . HIS . 4466 1 7 . MET . 4466 1 8 . LEU . 4466 1 9 . ASN . 4466 1 10 . LYS . 4466 1 11 . GLY . 4466 1 12 . GLU . 4466 1 13 . SER . 4466 1 14 . GLY . 4466 1 15 . ALA . 4466 1 16 . MET . 4466 1 17 . VAL . 4466 1 18 . PHE . 4466 1 19 . GLU . 4466 1 20 . PRO . 4466 1 21 . ALA . 4466 1 22 . PHE . 4466 1 23 . VAL . 4466 1 24 . ARG . 4466 1 25 . ALA . 4466 1 26 . GLU . 4466 1 27 . PRO . 4466 1 28 . GLY . 4466 1 29 . ASP . 4466 1 30 . VAL . 4466 1 31 . ILE . 4466 1 32 . ASN . 4466 1 33 . PHE . 4466 1 34 . VAL . 4466 1 35 . PRO . 4466 1 36 . THR . 4466 1 37 . ASP . 4466 1 38 . LYS . 4466 1 39 . SER . 4466 1 40 . HIS . 4466 1 41 . ASN . 4466 1 42 . VAL . 4466 1 43 . GLU . 4466 1 44 . ALA . 4466 1 45 . ILE . 4466 1 46 . LYS . 4466 1 47 . GLU . 4466 1 48 . ILE . 4466 1 49 . LEU . 4466 1 50 . PRO . 4466 1 51 . GLU . 4466 1 52 . GLY . 4466 1 53 . VAL . 4466 1 54 . GLU . 4466 1 55 . SER . 4466 1 56 . PHE . 4466 1 57 . LYS . 4466 1 58 . SER . 4466 1 59 . LYS . 4466 1 60 . ILE . 4466 1 61 . ASN . 4466 1 62 . GLU . 4466 1 63 . SER . 4466 1 64 . TYR . 4466 1 65 . THR . 4466 1 66 . LEU . 4466 1 67 . THR . 4466 1 68 . VAL . 4466 1 69 . THR . 4466 1 70 . GLU . 4466 1 71 . PRO . 4466 1 72 . GLY . 4466 1 73 . LEU . 4466 1 74 . TYR . 4466 1 75 . GLY . 4466 1 76 . VAL . 4466 1 77 . LYS . 4466 1 78 . CYS . 4466 1 79 . THR . 4466 1 80 . PRO . 4466 1 81 . HIS . 4466 1 82 . PHE . 4466 1 83 . GLY . 4466 1 84 . MET . 4466 1 85 . GLY . 4466 1 86 . MET . 4466 1 87 . VAL . 4466 1 88 . GLY . 4466 1 89 . LEU . 4466 1 90 . VAL . 4466 1 91 . GLN . 4466 1 92 . VAL . 4466 1 93 . GLY . 4466 1 94 . ASP . 4466 1 95 . ALA . 4466 1 96 . PRO . 4466 1 97 . GLU . 4466 1 98 . ASN . 4466 1 99 . LEU . 4466 1 100 . ASP . 4466 1 101 . ALA . 4466 1 102 . ALA . 4466 1 103 . LYS . 4466 1 104 . THR . 4466 1 105 . ALA . 4466 1 106 . LYS . 4466 1 107 . MET . 4466 1 108 . PRO . 4466 1 109 . LYS . 4466 1 110 . LYS . 4466 1 111 . ALA . 4466 1 112 . ARG . 4466 1 113 . GLU . 4466 1 114 . ARG . 4466 1 115 . MET . 4466 1 116 . ASP . 4466 1 117 . ALA . 4466 1 118 . GLU . 4466 1 119 . LEU . 4466 1 120 . ALA . 4466 1 121 . GLN . 4466 1 122 . VAL . 4466 1 123 . ASN . 4466 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4466 1 . THR 2 2 4466 1 . HIS 3 3 4466 1 . GLU 4 4 4466 1 . VAL 5 5 4466 1 . HIS 6 6 4466 1 . MET 7 7 4466 1 . LEU 8 8 4466 1 . ASN 9 9 4466 1 . LYS 10 10 4466 1 . GLY 11 11 4466 1 . GLU 12 12 4466 1 . SER 13 13 4466 1 . GLY 14 14 4466 1 . ALA 15 15 4466 1 . MET 16 16 4466 1 . VAL 17 17 4466 1 . PHE 18 18 4466 1 . GLU 19 19 4466 1 . PRO 20 20 4466 1 . ALA 21 21 4466 1 . PHE 22 22 4466 1 . VAL 23 23 4466 1 . ARG 24 24 4466 1 . ALA 25 25 4466 1 . GLU 26 26 4466 1 . PRO 27 27 4466 1 . GLY 28 28 4466 1 . ASP 29 29 4466 1 . VAL 30 30 4466 1 . ILE 31 31 4466 1 . ASN 32 32 4466 1 . PHE 33 33 4466 1 . VAL 34 34 4466 1 . PRO 35 35 4466 1 . THR 36 36 4466 1 . ASP 37 37 4466 1 . LYS 38 38 4466 1 . SER 39 39 4466 1 . HIS 40 40 4466 1 . ASN 41 41 4466 1 . VAL 42 42 4466 1 . GLU 43 43 4466 1 . ALA 44 44 4466 1 . ILE 45 45 4466 1 . LYS 46 46 4466 1 . GLU 47 47 4466 1 . ILE 48 48 4466 1 . LEU 49 49 4466 1 . PRO 50 50 4466 1 . GLU 51 51 4466 1 . GLY 52 52 4466 1 . VAL 53 53 4466 1 . GLU 54 54 4466 1 . SER 55 55 4466 1 . PHE 56 56 4466 1 . LYS 57 57 4466 1 . SER 58 58 4466 1 . LYS 59 59 4466 1 . ILE 60 60 4466 1 . ASN 61 61 4466 1 . GLU 62 62 4466 1 . SER 63 63 4466 1 . TYR 64 64 4466 1 . THR 65 65 4466 1 . LEU 66 66 4466 1 . THR 67 67 4466 1 . VAL 68 68 4466 1 . THR 69 69 4466 1 . GLU 70 70 4466 1 . PRO 71 71 4466 1 . GLY 72 72 4466 1 . LEU 73 73 4466 1 . TYR 74 74 4466 1 . GLY 75 75 4466 1 . VAL 76 76 4466 1 . LYS 77 77 4466 1 . CYS 78 78 4466 1 . THR 79 79 4466 1 . PRO 80 80 4466 1 . HIS 81 81 4466 1 . PHE 82 82 4466 1 . GLY 83 83 4466 1 . MET 84 84 4466 1 . GLY 85 85 4466 1 . MET 86 86 4466 1 . VAL 87 87 4466 1 . GLY 88 88 4466 1 . LEU 89 89 4466 1 . VAL 90 90 4466 1 . GLN 91 91 4466 1 . VAL 92 92 4466 1 . GLY 93 93 4466 1 . ASP 94 94 4466 1 . ALA 95 95 4466 1 . PRO 96 96 4466 1 . GLU 97 97 4466 1 . ASN 98 98 4466 1 . LEU 99 99 4466 1 . ASP 100 100 4466 1 . ALA 101 101 4466 1 . ALA 102 102 4466 1 . LYS 103 103 4466 1 . THR 104 104 4466 1 . ALA 105 105 4466 1 . LYS 106 106 4466 1 . MET 107 107 4466 1 . PRO 108 108 4466 1 . LYS 109 109 4466 1 . LYS 110 110 4466 1 . ALA 111 111 4466 1 . ARG 112 112 4466 1 . GLU 113 113 4466 1 . ARG 114 114 4466 1 . MET 115 115 4466 1 . ASP 116 116 4466 1 . ALA 117 117 4466 1 . GLU 118 118 4466 1 . LEU 119 119 4466 1 . ALA 120 120 4466 1 . GLN 121 121 4466 1 . VAL 122 122 4466 1 . ASN 123 123 4466 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 4466 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . CU1 . 4466 2 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 4466 _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 $paz . 82367 organism . 'Paracoccus pantotrophus' 'Paracoccus pantotrophus' . . Prokaryote Monera Paracoccus pantotrophus 'LMD 82.5' . . . . . . . . . . . cytoplasm . . . pazS . ; see: Leung Y. C., Chan C., Reader J. S., Willis A. C., van Spanning R. J. M., Ferguson & Radford S. E. (1997) The pseudoazurin gene from Thiosphaera pantotropha: Analysis of an upstream putative regulatory sequences and overexpression in Escherichia coli. Biochem J. 321, 699-705. ; . . 4466 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 4466 _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 $paz . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli ; XL1-Blue {endA1,hsdR17 (rk-, mk+), supE44, thi-, k-, recA1, gyrA96, relA1 (lac), [F', proAB, lacIq, lacZDM15, Tn10Tc]' ; . . . . . . . . . . . . plasmid . . pJR2 . 'Stratgene, Cambridge, UK.' . ; Pseudoazurin pazS (see Leung, Y. C., Chan, C., Reader, J.S., Willis, A.C.,van Spamming, R.J.M., Ferguson, S.J., & Radford, S.E. Biochem. J. v321, 699-705 (1997).) ; . . 4466 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 4466 _Chem_comp.ID CU1 _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 11:12:40 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cu+] SMILES ACDLabs 10.04 4466 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 4466 CU1 [Cu+] SMILES CACTVS 3.341 4466 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4466 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 4466 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 4466 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 4466 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 4466 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4466 CU1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU . CU . . CU . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4466 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_pazcu1_h2o_sample1 _Sample.Sf_category sample _Sample.Sf_framecode pazcu1_h2o_sample1 _Sample.Entry_ID 4466 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 pseudoazurin [U-15N] . . 1 $paz . . 3 . . mM . . . . 4466 1 2 'COPPER (I) ION' . . . 2 $CU1 . . 3 . . mM . . . . 4466 1 3 H2O . . . . . . . 95 . . % . . . . 4466 1 4 D2O . . . . . . . 5 . . % . . . . 4466 1 5 Na2S2O4 . . . . . . . 6.6 . . mM . . . . 4466 1 6 PO42- . . . . . . . 20 . . mM . . . . 4466 1 stop_ save_ save_pazcu1_d2o_sample1 _Sample.Sf_category sample _Sample.Sf_framecode pazcu1_d2o_sample1 _Sample.Entry_ID 4466 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 pseudoazurin [U-15N] . . 1 $paz . . 3 . . mM . . . . 4466 2 2 'COPPER (I) ION' . . . 2 $CU1 . . 3 . . mM . . . . 4466 2 3 D2O . . . . . . . 100 . . % . . . . 4466 2 4 Na2S2O4 . . . . . . . 6.6 . . mM . . . . 4466 2 5 PO42- . . . . . . . 20 . . mM . . . . 4466 2 stop_ save_ ####################### # Sample conditions # ####################### save_standard_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode standard_conditions _Sample_condition_list.Entry_ID 4466 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; Identical conditions were used for both D2O and H2O samples except that for the D2O sample a pH* rather than a pH measurement was made. ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.6 . pH 4466 1 temperature 298 . K 4466 1 stop_ save_ ############################ # Computer software used # ############################ save_felix _Software.Sf_category software _Software.Sf_framecode felix _Software.Entry_ID 4466 _Software.ID 1 _Software.Name FELIX _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID MSI '9685 Scranton Road, San Diego, CA 92121-3752, U.S.A.' www.biosym.com 4466 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'raw spectral data (FID) transformations' 4466 1 'strip extraction' 4466 1 'initial chemical shift measurements' 4466 1 stop_ save_ save_nmrview _Software.Sf_category software _Software.Sf_framecode nmrview _Software.Entry_ID 4466 _Software.ID 2 _Software.Name NMRView _Software.Version '2.00 - 4.03' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruce Johnson, Merck and Co.' 'Whitehouse Station, NJ USA.' www.nmrview.com 4466 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 4466 2 'computer aided assignment' 4466 2 'restraint generation' 4466 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_oxford_omega _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode oxford_omega _NMR_spectrometer.Entry_ID 4466 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; Homebuilt spectrometers using Oxford Instruments magnet, GE/Omega software and homebuilt probes homebuilt additions from OCMS. ; _NMR_spectrometer.Manufacturer homebuilt _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4466 _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 oxford_omega homebuilt . . 750 ; Homebuilt spectrometers using Oxford Instruments magnet, GE/Omega software and homebuilt probes homebuilt additions from OCMS. ; . . 4466 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 4466 _Experiment_list.ID 1 _Experiment_list.Details ; Note: many pulse sequence parameters are specific to the homebuilt Oxford spectrometers which use the GE/Omega software and so are not listed. For the first set of of NMR spectral processing parmamaters only the half of the spectrum which contained resonances and was retained. For the first set of NMR spectral processing paramaters only the quarter of the spectrum which contained resonances and was retained. For the first set of NMR spectral processing parameters 15N decoupling was applied. Note: many pulse sequence parameters are specific to the homebuilt Oxford spectrometers which use the GE/Omega software and so are not listed. For the first set of NMR spectral processing parameters dc corrected, 1st point corrected, 2nd order polynomial baselime correction. For the second set of NMR spectral processing parameters trapezoid window 1 325 375 applied. note: many pulse sequence parameters are specific to the homebuilt Oxford ; 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 '1H - 1H double quantum filtered COSY' . . . . . . . . . . . 2 $pazcu1_d2o_sample1 . . . 1 $standard_conditions . . . 1 $oxford_omega . . . . . . . . . . . . . . . . 4466 1 2 '1H - 1H 60ms TOCSY' . . . . . . . . . . . 2 $pazcu1_d2o_sample1 . . . 1 $standard_conditions . . . 1 $oxford_omega . . . . . . . . . . . . . . . . 4466 1 3 '1H - 1H 200ms NOESY' . . . . . . . . . . . 2 $pazcu1_d2o_sample1 . . . 1 $standard_conditions . . . 1 $oxford_omega . . . . . . . . . . . . . . . . 4466 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_standard_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode standard_referencing _Chem_shift_reference.Entry_ID 4466 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; All chemical shifts were related to the 1H chemical shift of H2O at pH 6.6 and 298K the 15N chemical shift corresponding to 76.016153 is calculated as 119.591ppm. ; 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 H 1 H2O proton . . . . ppm 4.746 internal direct 1.0 . . . . . pH -0.008 . . 4466 1 N 15 H2O proton . . . . ppm 4.746 internal indirect 0.101329144 . . . 2 $live_cs_ref pH -0.008 . . 4466 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_pazcui_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode pazcui_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4466 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $standard_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $standard_referencing _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 ; Chemical shifts are derived from 3D and 2D data set. Where possible shifts are measured from the higher resolution data set. Uncertainties are derived either from the measured scatter in the chemical shifts, or the chemical shift resolution whichever is the bigger. ; _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 $pazcu1_h2o_sample1 . 4466 1 . . 2 $pazcu1_d2o_sample1 . 4466 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $nmrview . . 4466 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.012 0.005 . 1 . . . . . . . . 4466 1 2 . 1 1 1 1 ALA HB1 H 1 1.311 0.005 . 1 . . . . . . . . 4466 1 3 . 1 1 1 1 ALA HB2 H 1 1.311 0.005 . 1 . . . . . . . . 4466 1 4 . 1 1 1 1 ALA HB3 H 1 1.311 0.005 . 1 . . . . . . . . 4466 1 5 . 1 1 2 2 THR N N 15 116.810 0.002 . 1 . . . . . . . . 4466 1 6 . 1 1 2 2 THR H H 1 8.375 0.002 . 1 . . . . . . . . 4466 1 7 . 1 1 2 2 THR HA H 1 5.149 0.005 . 1 . . . . . . . . 4466 1 8 . 1 1 2 2 THR HB H 1 3.770 0.005 . 2 . . . . . . . . 4466 1 9 . 1 1 2 2 THR HG21 H 1 0.988 0.005 . 1 . . . . . . . . 4466 1 10 . 1 1 2 2 THR HG22 H 1 0.988 0.005 . 1 . . . . . . . . 4466 1 11 . 1 1 2 2 THR HG23 H 1 0.988 0.005 . 1 . . . . . . . . 4466 1 12 . 1 1 3 3 HIS N N 15 126.211 0.002 . 1 . . . . . . . . 4466 1 13 . 1 1 3 3 HIS H H 1 8.993 0.002 . 1 . . . . . . . . 4466 1 14 . 1 1 3 3 HIS HA H 1 4.749 0.005 . 1 . . . . . . . . 4466 1 15 . 1 1 3 3 HIS HB2 H 1 2.862 0.001 . 2 . . . . . . . . 4466 1 16 . 1 1 3 3 HIS HB3 H 1 2.651 0.005 . 1 . . . . . . . . 4466 1 17 . 1 1 3 3 HIS HD1 H 1 6.594 0.005 . 1 . . . . . . . . 4466 1 18 . 1 1 3 3 HIS HE1 H 1 7.804 0.005 . 1 . . . . . . . . 4466 1 19 . 1 1 4 4 GLU N N 15 123.865 0.002 . 1 . . . . . . . . 4466 1 20 . 1 1 4 4 GLU H H 1 8.655 0.002 . 1 . . . . . . . . 4466 1 21 . 1 1 4 4 GLU HA H 1 5.001 0.005 . 1 . . . . . . . . 4466 1 22 . 1 1 4 4 GLU HB2 H 1 1.885 0.021 . 2 . . . . . . . . 4466 1 23 . 1 1 4 4 GLU HB3 H 1 1.946 0.008 . 2 . . . . . . . . 4466 1 24 . 1 1 4 4 GLU HG2 H 1 2.186 0.004 . 1 . . . . . . . . 4466 1 25 . 1 1 4 4 GLU HG3 H 1 2.186 0.004 . 1 . . . . . . . . 4466 1 26 . 1 1 5 5 VAL N N 15 127.316 0.002 . 1 . . . . . . . . 4466 1 27 . 1 1 5 5 VAL H H 1 8.954 0.002 . 1 . . . . . . . . 4466 1 28 . 1 1 5 5 VAL HA H 1 4.342 0.005 . 1 . . . . . . . . 4466 1 29 . 1 1 5 5 VAL HB H 1 1.337 0.005 . 1 . . . . . . . . 4466 1 30 . 1 1 5 5 VAL HG11 H 1 0.346 0.005 . 2 . . . . . . . . 4466 1 31 . 1 1 5 5 VAL HG12 H 1 0.346 0.005 . 2 . . . . . . . . 4466 1 32 . 1 1 5 5 VAL HG13 H 1 0.346 0.005 . 2 . . . . . . . . 4466 1 33 . 1 1 5 5 VAL HG21 H 1 1.105 0.005 . 2 . . . . . . . . 4466 1 34 . 1 1 5 5 VAL HG22 H 1 1.105 0.005 . 2 . . . . . . . . 4466 1 35 . 1 1 5 5 VAL HG23 H 1 1.105 0.005 . 2 . . . . . . . . 4466 1 36 . 1 1 6 6 HIS N N 15 124.761 0.002 . 1 . . . . . . . . 4466 1 37 . 1 1 6 6 HIS H H 1 9.100 0.002 . 1 . . . . . . . . 4466 1 38 . 1 1 6 6 HIS HA H 1 5.502 0.005 . 1 . . . . . . . . 4466 1 39 . 1 1 6 6 HIS HB2 H 1 3.171 0.019 . 1 . . . . . . . . 4466 1 40 . 1 1 6 6 HIS HB3 H 1 3.171 0.019 . 1 . . . . . . . . 4466 1 41 . 1 1 6 6 HIS HD1 H 1 7.044 0.005 . 1 . . . . . . . . 4466 1 42 . 1 1 6 6 HIS HE1 H 1 8.367 0.005 . 1 . . . . . . . . 4466 1 43 . 1 1 7 7 MET N N 15 121.057 0.002 . 1 . . . . . . . . 4466 1 44 . 1 1 7 7 MET H H 1 7.948 0.002 . 1 . . . . . . . . 4466 1 45 . 1 1 7 7 MET HA H 1 4.259 0.005 . 1 . . . . . . . . 4466 1 46 . 1 1 7 7 MET HB2 H 1 1.982 0.001 . 2 . . . . . . . . 4466 1 47 . 1 1 7 7 MET HB3 H 1 2.124 0.003 . 2 . . . . . . . . 4466 1 48 . 1 1 7 7 MET HG2 H 1 1.369 0.003 . 1 . . . . . . . . 4466 1 49 . 1 1 7 7 MET HG3 H 1 1.369 0.003 . 1 . . . . . . . . 4466 1 50 . 1 1 7 7 MET HE1 H 1 1.882 0.027 . 1 . . . . . . . . 4466 1 51 . 1 1 7 7 MET HE2 H 1 1.882 0.027 . 1 . . . . . . . . 4466 1 52 . 1 1 7 7 MET HE3 H 1 1.882 0.027 . 1 . . . . . . . . 4466 1 53 . 1 1 8 8 LEU N N 15 121.227 0.002 . 1 . . . . . . . . 4466 1 54 . 1 1 8 8 LEU H H 1 8.171 0.002 . 1 . . . . . . . . 4466 1 55 . 1 1 8 8 LEU HA H 1 4.851 0.005 . 1 . . . . . . . . 4466 1 56 . 1 1 8 8 LEU HB2 H 1 1.265 0.002 . 2 . . . . . . . . 4466 1 57 . 1 1 8 8 LEU HB3 H 1 1.457 0.008 . 2 . . . . . . . . 4466 1 58 . 1 1 8 8 LEU HG H 1 1.351 0.005 . 1 . . . . . . . . 4466 1 59 . 1 1 8 8 LEU HD11 H 1 0.825 0.005 . 2 . . . . . . . . 4466 1 60 . 1 1 8 8 LEU HD12 H 1 0.825 0.005 . 2 . . . . . . . . 4466 1 61 . 1 1 8 8 LEU HD13 H 1 0.825 0.005 . 2 . . . . . . . . 4466 1 62 . 1 1 8 8 LEU HD21 H 1 0.917 0.005 . 2 . . . . . . . . 4466 1 63 . 1 1 8 8 LEU HD22 H 1 0.917 0.005 . 2 . . . . . . . . 4466 1 64 . 1 1 8 8 LEU HD23 H 1 0.917 0.005 . 2 . . . . . . . . 4466 1 65 . 1 1 9 9 ASN N N 15 120.161 0.002 . 1 . . . . . . . . 4466 1 66 . 1 1 9 9 ASN H H 1 10.410 0.002 . 1 . . . . . . . . 4466 1 67 . 1 1 9 9 ASN HA H 1 4.835 0.005 . 1 . . . . . . . . 4466 1 68 . 1 1 9 9 ASN HB2 H 1 2.748 0.022 . 1 . . . . . . . . 4466 1 69 . 1 1 9 9 ASN HB3 H 1 2.748 0.022 . 1 . . . . . . . . 4466 1 70 . 1 1 9 9 ASN HD21 H 1 7.467 0.005 . 2 . . . . . . . . 4466 1 71 . 1 1 9 9 ASN HD22 H 1 7.375 0.005 . 2 . . . . . . . . 4466 1 72 . 1 1 9 9 ASN ND2 N 15 110.777 0.002 . 1 . . . . . . . . 4466 1 73 . 1 1 10 10 LYS N N 15 121.615 0.002 . 1 . . . . . . . . 4466 1 74 . 1 1 10 10 LYS H H 1 8.258 0.002 . 1 . . . . . . . . 4466 1 75 . 1 1 10 10 LYS HA H 1 4.723 0.005 . 1 . . . . . . . . 4466 1 76 . 1 1 10 10 LYS HB2 H 1 1.660 0.016 . 2 . . . . . . . . 4466 1 77 . 1 1 10 10 LYS HB3 H 1 1.765 0.002 . 2 . . . . . . . . 4466 1 78 . 1 1 10 10 LYS HG2 H 1 1.262 0.003 . 1 . . . . . . . . 4466 1 79 . 1 1 10 10 LYS HG3 H 1 1.262 0.003 . 1 . . . . . . . . 4466 1 80 . 1 1 10 10 LYS HD2 H 1 1.598 0.005 . 1 . . . . . . . . 4466 1 81 . 1 1 10 10 LYS HD3 H 1 1.598 0.005 . 1 . . . . . . . . 4466 1 82 . 1 1 10 10 LYS HE2 H 1 2.952 0.005 . 1 . . . . . . . . 4466 1 83 . 1 1 10 10 LYS HE3 H 1 2.952 0.005 . 1 . . . . . . . . 4466 1 84 . 1 1 11 11 GLY N N 15 112.478 0.002 . 1 . . . . . . . . 4466 1 85 . 1 1 11 11 GLY H H 1 8.586 0.002 . 1 . . . . . . . . 4466 1 86 . 1 1 11 11 GLY HA2 H 1 4.567 0.005 . 2 . . . . . . . . 4466 1 87 . 1 1 11 11 GLY HA3 H 1 3.840 0.003 . 2 . . . . . . . . 4466 1 88 . 1 1 12 12 GLU N N 15 123.993 0.002 . 1 . . . . . . . . 4466 1 89 . 1 1 12 12 GLU H H 1 9.660 0.002 . 1 . . . . . . . . 4466 1 90 . 1 1 12 12 GLU HA H 1 4.044 0.005 . 1 . . . . . . . . 4466 1 91 . 1 1 12 12 GLU HB2 H 1 2.072 0.006 . 1 . . . . . . . . 4466 1 92 . 1 1 12 12 GLU HB3 H 1 2.072 0.006 . 1 . . . . . . . . 4466 1 93 . 1 1 12 12 GLU HG2 H 1 2.368 0.003 . 1 . . . . . . . . 4466 1 94 . 1 1 12 12 GLU HG3 H 1 2.368 0.003 . 1 . . . . . . . . 4466 1 95 . 1 1 13 13 SER N N 15 110.387 0.002 . 1 . . . . . . . . 4466 1 96 . 1 1 13 13 SER H H 1 8.765 0.002 . 1 . . . . . . . . 4466 1 97 . 1 1 13 13 SER HA H 1 4.485 0.005 . 1 . . . . . . . . 4466 1 98 . 1 1 13 13 SER HB2 H 1 3.939 0.018 . 2 . . . . . . . . 4466 1 99 . 1 1 13 13 SER HB3 H 1 4.004 0.005 . 2 . . . . . . . . 4466 1 100 . 1 1 14 14 GLY N N 15 109.345 0.002 . 1 . . . . . . . . 4466 1 101 . 1 1 14 14 GLY H H 1 7.517 0.002 . 1 . . . . . . . . 4466 1 102 . 1 1 14 14 GLY HA2 H 1 4.373 0.005 . 2 . . . . . . . . 4466 1 103 . 1 1 14 14 GLY HA3 H 1 3.708 0.011 . 2 . . . . . . . . 4466 1 104 . 1 1 15 15 ALA N N 15 121.608 0.002 . 1 . . . . . . . . 4466 1 105 . 1 1 15 15 ALA H H 1 8.321 0.002 . 1 . . . . . . . . 4466 1 106 . 1 1 15 15 ALA HA H 1 4.871 0.005 . 1 . . . . . . . . 4466 1 107 . 1 1 15 15 ALA HB1 H 1 1.400 0.005 . 1 . . . . . . . . 4466 1 108 . 1 1 15 15 ALA HB2 H 1 1.400 0.005 . 1 . . . . . . . . 4466 1 109 . 1 1 15 15 ALA HB3 H 1 1.400 0.005 . 1 . . . . . . . . 4466 1 110 . 1 1 16 16 MET N N 15 120.219 0.002 . 1 . . . . . . . . 4466 1 111 . 1 1 16 16 MET H H 1 8.580 0.002 . 1 . . . . . . . . 4466 1 112 . 1 1 16 16 MET HA H 1 4.080 0.005 . 1 . . . . . . . . 4466 1 113 . 1 1 16 16 MET HB2 H 1 2.335 0.021 . 2 . . . . . . . . 4466 1 114 . 1 1 16 16 MET HB3 H 1 2.508 0.013 . 2 . . . . . . . . 4466 1 115 . 1 1 16 16 MET HG2 H 1 1.807 0.021 . 1 . . . . . . . . 4466 1 116 . 1 1 16 16 MET HG3 H 1 1.807 0.021 . 1 . . . . . . . . 4466 1 117 . 1 1 16 16 MET HE1 H 1 1.693 0.003 . 1 . . . . . . . . 4466 1 118 . 1 1 16 16 MET HE2 H 1 1.693 0.003 . 1 . . . . . . . . 4466 1 119 . 1 1 16 16 MET HE3 H 1 1.693 0.003 . 1 . . . . . . . . 4466 1 120 . 1 1 17 17 VAL N N 15 108.948 0.002 . 1 . . . . . . . . 4466 1 121 . 1 1 17 17 VAL H H 1 7.866 0.002 . 1 . . . . . . . . 4466 1 122 . 1 1 17 17 VAL HA H 1 5.037 0.005 . 1 . . . . . . . . 4466 1 123 . 1 1 17 17 VAL HB H 1 1.919 0.005 . 1 . . . . . . . . 4466 1 124 . 1 1 17 17 VAL HG11 H 1 0.471 0.005 . 2 . . . . . . . . 4466 1 125 . 1 1 17 17 VAL HG12 H 1 0.471 0.005 . 2 . . . . . . . . 4466 1 126 . 1 1 17 17 VAL HG13 H 1 0.471 0.005 . 2 . . . . . . . . 4466 1 127 . 1 1 17 17 VAL HG21 H 1 0.571 0.005 . 2 . . . . . . . . 4466 1 128 . 1 1 17 17 VAL HG22 H 1 0.571 0.005 . 2 . . . . . . . . 4466 1 129 . 1 1 17 17 VAL HG23 H 1 0.571 0.005 . 2 . . . . . . . . 4466 1 130 . 1 1 18 18 PHE N N 15 119.266 0.002 . 1 . . . . . . . . 4466 1 131 . 1 1 18 18 PHE H H 1 8.321 0.002 . 1 . . . . . . . . 4466 1 132 . 1 1 18 18 PHE HA H 1 4.931 0.005 . 1 . . . . . . . . 4466 1 133 . 1 1 18 18 PHE HB2 H 1 2.791 0.006 . 2 . . . . . . . . 4466 1 134 . 1 1 18 18 PHE HB3 H 1 2.578 0.005 . 2 . . . . . . . . 4466 1 135 . 1 1 18 18 PHE HD1 H 1 6.905 0.005 . 1 . . . . . . . . 4466 1 136 . 1 1 18 18 PHE HD2 H 1 6.905 0.005 . 1 . . . . . . . . 4466 1 137 . 1 1 18 18 PHE HE1 H 1 7.079 0.005 . 1 . . . . . . . . 4466 1 138 . 1 1 18 18 PHE HE2 H 1 7.079 0.005 . 1 . . . . . . . . 4466 1 139 . 1 1 18 18 PHE HZ H 1 7.144 0.005 . 1 . . . . . . . . 4466 1 140 . 1 1 19 19 GLU N N 15 121.227 0.002 . 1 . . . . . . . . 4466 1 141 . 1 1 19 19 GLU H H 1 9.067 0.002 . 1 . . . . . . . . 4466 1 142 . 1 1 19 19 GLU HA H 1 4.830 0.005 . 1 . . . . . . . . 4466 1 143 . 1 1 19 19 GLU HB2 H 1 1.798 0.003 . 2 . . . . . . . . 4466 1 144 . 1 1 19 19 GLU HB3 H 1 2.027 0.003 . 2 . . . . . . . . 4466 1 145 . 1 1 19 19 GLU HG2 H 1 2.099 0.019 . 1 . . . . . . . . 4466 1 146 . 1 1 19 19 GLU HG3 H 1 2.099 0.019 . 1 . . . . . . . . 4466 1 147 . 1 1 20 20 PRO HA H 1 4.835 0.002 . 1 . . . . . . . . 4466 1 148 . 1 1 20 20 PRO HB2 H 1 2.244 0.005 . 2 . . . . . . . . 4466 1 149 . 1 1 20 20 PRO HB3 H 1 2.588 0.001 . 2 . . . . . . . . 4466 1 150 . 1 1 20 20 PRO HG2 H 1 2.042 0.018 . 2 . . . . . . . . 4466 1 151 . 1 1 20 20 PRO HG3 H 1 2.174 0.003 . 2 . . . . . . . . 4466 1 152 . 1 1 20 20 PRO HD2 H 1 3.667 0.003 . 2 . . . . . . . . 4466 1 153 . 1 1 20 20 PRO HD3 H 1 4.097 0.003 . 2 . . . . . . . . 4466 1 154 . 1 1 21 21 ALA N N 15 121.195 0.002 . 1 . . . . . . . . 4466 1 155 . 1 1 21 21 ALA H H 1 8.329 0.002 . 1 . . . . . . . . 4466 1 156 . 1 1 21 21 ALA HA H 1 4.199 0.005 . 1 . . . . . . . . 4466 1 157 . 1 1 21 21 ALA HB1 H 1 1.839 0.005 . 1 . . . . . . . . 4466 1 158 . 1 1 21 21 ALA HB2 H 1 1.839 0.005 . 1 . . . . . . . . 4466 1 159 . 1 1 21 21 ALA HB3 H 1 1.839 0.005 . 1 . . . . . . . . 4466 1 160 . 1 1 22 22 PHE N N 15 114.992 0.002 . 1 . . . . . . . . 4466 1 161 . 1 1 22 22 PHE H H 1 7.333 0.002 . 1 . . . . . . . . 4466 1 162 . 1 1 22 22 PHE HA H 1 5.708 0.005 . 1 . . . . . . . . 4466 1 163 . 1 1 22 22 PHE HB2 H 1 2.930 0.005 . 2 . . . . . . . . 4466 1 164 . 1 1 22 22 PHE HB3 H 1 2.774 0.015 . 2 . . . . . . . . 4466 1 165 . 1 1 22 22 PHE HD1 H 1 6.965 0.005 . 1 . . . . . . . . 4466 1 166 . 1 1 22 22 PHE HD2 H 1 6.965 0.005 . 1 . . . . . . . . 4466 1 167 . 1 1 22 22 PHE HE1 H 1 7.085 0.005 . 1 . . . . . . . . 4466 1 168 . 1 1 22 22 PHE HE2 H 1 7.085 0.005 . 1 . . . . . . . . 4466 1 169 . 1 1 22 22 PHE HZ H 1 7.589 0.005 . 1 . . . . . . . . 4466 1 170 . 1 1 23 23 VAL N N 15 126.871 0.002 . 1 . . . . . . . . 4466 1 171 . 1 1 23 23 VAL H H 1 7.659 0.002 . 1 . . . . . . . . 4466 1 172 . 1 1 23 23 VAL HA H 1 3.701 0.005 . 1 . . . . . . . . 4466 1 173 . 1 1 23 23 VAL HB H 1 1.368 0.005 . 1 . . . . . . . . 4466 1 174 . 1 1 23 23 VAL HG11 H 1 0.099 0.005 . 2 . . . . . . . . 4466 1 175 . 1 1 23 23 VAL HG12 H 1 0.099 0.005 . 2 . . . . . . . . 4466 1 176 . 1 1 23 23 VAL HG13 H 1 0.099 0.005 . 2 . . . . . . . . 4466 1 177 . 1 1 23 23 VAL HG21 H 1 0.490 0.005 . 2 . . . . . . . . 4466 1 178 . 1 1 23 23 VAL HG22 H 1 0.490 0.005 . 2 . . . . . . . . 4466 1 179 . 1 1 23 23 VAL HG23 H 1 0.490 0.005 . 2 . . . . . . . . 4466 1 180 . 1 1 24 24 ARG N N 15 126.682 0.002 . 1 . . . . . . . . 4466 1 181 . 1 1 24 24 ARG H H 1 8.177 0.002 . 1 . . . . . . . . 4466 1 182 . 1 1 24 24 ARG HA H 1 4.676 0.005 . 1 . . . . . . . . 4466 1 183 . 1 1 24 24 ARG HB2 H 1 1.933 0.028 . 1 . . . . . . . . 4466 1 184 . 1 1 24 24 ARG HB3 H 1 1.933 0.028 . 1 . . . . . . . . 4466 1 185 . 1 1 24 24 ARG HG2 H 1 1.711 0.018 . 1 . . . . . . . . 4466 1 186 . 1 1 24 24 ARG HG3 H 1 1.711 0.018 . 1 . . . . . . . . 4466 1 187 . 1 1 24 24 ARG HD2 H 1 3.059 0.003 . 2 . . . . . . . . 4466 1 188 . 1 1 24 24 ARG HD3 H 1 3.317 0.007 . 2 . . . . . . . . 4466 1 189 . 1 1 25 25 ALA N N 15 130.728 0.002 . 1 . . . . . . . . 4466 1 190 . 1 1 25 25 ALA H H 1 9.388 0.002 . 1 . . . . . . . . 4466 1 191 . 1 1 25 25 ALA HA H 1 4.740 0.005 . 1 . . . . . . . . 4466 1 192 . 1 1 25 25 ALA HB1 H 1 0.968 0.005 . 1 . . . . . . . . 4466 1 193 . 1 1 25 25 ALA HB2 H 1 0.968 0.005 . 1 . . . . . . . . 4466 1 194 . 1 1 25 25 ALA HB3 H 1 0.968 0.005 . 1 . . . . . . . . 4466 1 195 . 1 1 26 26 GLU N N 15 119.266 0.002 . 1 . . . . . . . . 4466 1 196 . 1 1 26 26 GLU H H 1 8.316 0.002 . 1 . . . . . . . . 4466 1 197 . 1 1 26 26 GLU HA H 1 4.805 0.005 . 1 . . . . . . . . 4466 1 198 . 1 1 26 26 GLU HB2 H 1 1.529 0.003 . 2 . . . . . . . . 4466 1 199 . 1 1 26 26 GLU HB3 H 1 2.071 0.003 . 2 . . . . . . . . 4466 1 200 . 1 1 26 26 GLU HG2 H 1 2.191 0.003 . 2 . . . . . . . . 4466 1 201 . 1 1 26 26 GLU HG3 H 1 2.379 0.003 . 2 . . . . . . . . 4466 1 202 . 1 1 27 27 PRO HA H 1 3.903 0.004 . 1 . . . . . . . . 4466 1 203 . 1 1 27 27 PRO HB2 H 1 1.870 0.003 . 2 . . . . . . . . 4466 1 204 . 1 1 27 27 PRO HB3 H 1 2.399 0.027 . 2 . . . . . . . . 4466 1 205 . 1 1 27 27 PRO HG2 H 1 2.266 0.003 . 1 . . . . . . . . 4466 1 206 . 1 1 27 27 PRO HG3 H 1 2.266 0.003 . 1 . . . . . . . . 4466 1 207 . 1 1 27 27 PRO HD2 H 1 3.445 0.012 . 2 . . . . . . . . 4466 1 208 . 1 1 27 27 PRO HD3 H 1 3.729 0.011 . 2 . . . . . . . . 4466 1 209 . 1 1 28 28 GLY N N 15 114.741 0.002 . 1 . . . . . . . . 4466 1 210 . 1 1 28 28 GLY H H 1 9.392 0.002 . 1 . . . . . . . . 4466 1 211 . 1 1 28 28 GLY HA2 H 1 4.384 0.005 . 2 . . . . . . . . 4466 1 212 . 1 1 28 28 GLY HA3 H 1 3.447 0.003 . 2 . . . . . . . . 4466 1 213 . 1 1 29 29 ASP N N 15 121.495 0.002 . 1 . . . . . . . . 4466 1 214 . 1 1 29 29 ASP H H 1 8.051 0.002 . 1 . . . . . . . . 4466 1 215 . 1 1 29 29 ASP HA H 1 4.835 0.005 . 1 . . . . . . . . 4466 1 216 . 1 1 29 29 ASP HB2 H 1 2.955 0.005 . 2 . . . . . . . . 4466 1 217 . 1 1 29 29 ASP HB3 H 1 2.653 0.001 . 2 . . . . . . . . 4466 1 218 . 1 1 30 30 VAL N N 15 115.739 0.002 . 1 . . . . . . . . 4466 1 219 . 1 1 30 30 VAL H H 1 7.997 0.002 . 1 . . . . . . . . 4466 1 220 . 1 1 30 30 VAL HA H 1 4.697 0.005 . 1 . . . . . . . . 4466 1 221 . 1 1 30 30 VAL HB H 1 1.769 0.005 . 1 . . . . . . . . 4466 1 222 . 1 1 30 30 VAL HG11 H 1 0.681 0.005 . 2 . . . . . . . . 4466 1 223 . 1 1 30 30 VAL HG12 H 1 0.681 0.005 . 2 . . . . . . . . 4466 1 224 . 1 1 30 30 VAL HG13 H 1 0.681 0.005 . 2 . . . . . . . . 4466 1 225 . 1 1 30 30 VAL HG21 H 1 0.836 0.005 . 2 . . . . . . . . 4466 1 226 . 1 1 30 30 VAL HG22 H 1 0.836 0.005 . 2 . . . . . . . . 4466 1 227 . 1 1 30 30 VAL HG23 H 1 0.836 0.005 . 2 . . . . . . . . 4466 1 228 . 1 1 31 31 ILE N N 15 126.266 0.002 . 1 . . . . . . . . 4466 1 229 . 1 1 31 31 ILE H H 1 9.397 0.002 . 1 . . . . . . . . 4466 1 230 . 1 1 31 31 ILE HA H 1 4.556 0.005 . 1 . . . . . . . . 4466 1 231 . 1 1 31 31 ILE HB H 1 1.741 0.005 . 1 . . . . . . . . 4466 1 232 . 1 1 31 31 ILE HG13 H 1 1.037 0.005 . 2 . . . . . . . . 4466 1 233 . 1 1 31 31 ILE HG12 H 1 0.948 0.003 . 2 . . . . . . . . 4466 1 234 . 1 1 31 31 ILE HG21 H 1 -0.074 0.005 . 1 . . . . . . . . 4466 1 235 . 1 1 31 31 ILE HG22 H 1 -0.074 0.005 . 1 . . . . . . . . 4466 1 236 . 1 1 31 31 ILE HG23 H 1 -0.074 0.005 . 1 . . . . . . . . 4466 1 237 . 1 1 31 31 ILE HD11 H 1 0.396 0.005 . 1 . . . . . . . . 4466 1 238 . 1 1 31 31 ILE HD12 H 1 0.396 0.005 . 1 . . . . . . . . 4466 1 239 . 1 1 31 31 ILE HD13 H 1 0.396 0.005 . 1 . . . . . . . . 4466 1 240 . 1 1 32 32 ASN N N 15 125.100 0.002 . 1 . . . . . . . . 4466 1 241 . 1 1 32 32 ASN H H 1 8.764 0.002 . 1 . . . . . . . . 4466 1 242 . 1 1 32 32 ASN HA H 1 5.220 0.005 . 1 . . . . . . . . 4466 1 243 . 1 1 32 32 ASN HB2 H 1 2.510 0.003 . 2 . . . . . . . . 4466 1 244 . 1 1 32 32 ASN HB3 H 1 2.428 0.001 . 2 . . . . . . . . 4466 1 245 . 1 1 32 32 ASN HD21 H 1 7.397 0.008 . 2 . . . . . . . . 4466 1 246 . 1 1 32 32 ASN HD22 H 1 6.491 0.005 . 2 . . . . . . . . 4466 1 247 . 1 1 32 32 ASN ND2 N 15 111.285 0.002 . 1 . . . . . . . . 4466 1 248 . 1 1 33 33 PHE N N 15 124.024 0.002 . 1 . . . . . . . . 4466 1 249 . 1 1 33 33 PHE H H 1 9.432 0.002 . 1 . . . . . . . . 4466 1 250 . 1 1 33 33 PHE HA H 1 5.170 0.005 . 1 . . . . . . . . 4466 1 251 . 1 1 33 33 PHE HB2 H 1 3.013 0.008 . 2 . . . . . . . . 4466 1 252 . 1 1 33 33 PHE HB3 H 1 3.247 0.002 . 2 . . . . . . . . 4466 1 253 . 1 1 33 33 PHE HD1 H 1 7.211 0.005 . 1 . . . . . . . . 4466 1 254 . 1 1 33 33 PHE HD2 H 1 7.211 0.005 . 1 . . . . . . . . 4466 1 255 . 1 1 33 33 PHE HE1 H 1 6.869 0.005 . 1 . . . . . . . . 4466 1 256 . 1 1 33 33 PHE HE2 H 1 6.869 0.005 . 1 . . . . . . . . 4466 1 257 . 1 1 33 33 PHE HZ H 1 6.626 0.005 . 1 . . . . . . . . 4466 1 258 . 1 1 34 34 VAL N N 15 123.839 0.002 . 1 . . . . . . . . 4466 1 259 . 1 1 34 34 VAL H H 1 9.240 0.002 . 1 . . . . . . . . 4466 1 260 . 1 1 34 34 VAL HA H 1 4.627 0.005 . 1 . . . . . . . . 4466 1 261 . 1 1 34 34 VAL HB H 1 1.716 0.005 . 1 . . . . . . . . 4466 1 262 . 1 1 34 34 VAL HG11 H 1 0.770 0.005 . 2 . . . . . . . . 4466 1 263 . 1 1 34 34 VAL HG12 H 1 0.770 0.005 . 2 . . . . . . . . 4466 1 264 . 1 1 34 34 VAL HG13 H 1 0.770 0.005 . 2 . . . . . . . . 4466 1 265 . 1 1 34 34 VAL HG21 H 1 0.809 0.005 . 2 . . . . . . . . 4466 1 266 . 1 1 34 34 VAL HG22 H 1 0.809 0.005 . 2 . . . . . . . . 4466 1 267 . 1 1 34 34 VAL HG23 H 1 0.809 0.005 . 2 . . . . . . . . 4466 1 268 . 1 1 35 35 PRO HA H 1 4.966 0.004 . 1 . . . . . . . . 4466 1 269 . 1 1 35 35 PRO HB2 H 1 1.878 0.003 . 2 . . . . . . . . 4466 1 270 . 1 1 35 35 PRO HB3 H 1 1.899 0.003 . 2 . . . . . . . . 4466 1 271 . 1 1 35 35 PRO HG2 H 1 2.108 0.003 . 2 . . . . . . . . 4466 1 272 . 1 1 35 35 PRO HG3 H 1 2.292 0.019 . 2 . . . . . . . . 4466 1 273 . 1 1 35 35 PRO HD2 H 1 3.579 0.029 . 2 . . . . . . . . 4466 1 274 . 1 1 35 35 PRO HD3 H 1 3.880 0.001 . 2 . . . . . . . . 4466 1 275 . 1 1 36 36 THR N N 15 124.921 0.002 . 1 . . . . . . . . 4466 1 276 . 1 1 36 36 THR H H 1 8.728 0.002 . 1 . . . . . . . . 4466 1 277 . 1 1 36 36 THR HA H 1 3.887 0.005 . 1 . . . . . . . . 4466 1 278 . 1 1 36 36 THR HB H 1 3.997 0.001 . 2 . . . . . . . . 4466 1 279 . 1 1 36 36 THR HG21 H 1 1.163 0.001 . 1 . . . . . . . . 4466 1 280 . 1 1 36 36 THR HG22 H 1 1.163 0.001 . 1 . . . . . . . . 4466 1 281 . 1 1 36 36 THR HG23 H 1 1.163 0.001 . 1 . . . . . . . . 4466 1 282 . 1 1 37 37 ASP N N 15 116.880 0.002 . 1 . . . . . . . . 4466 1 283 . 1 1 37 37 ASP H H 1 7.577 0.002 . 1 . . . . . . . . 4466 1 284 . 1 1 37 37 ASP HA H 1 5.164 0.005 . 1 . . . . . . . . 4466 1 285 . 1 1 37 37 ASP HB2 H 1 2.458 0.004 . 2 . . . . . . . . 4466 1 286 . 1 1 37 37 ASP HB3 H 1 2.841 0.024 . 2 . . . . . . . . 4466 1 287 . 1 1 38 38 LYS N N 15 117.549 0.002 . 1 . . . . . . . . 4466 1 288 . 1 1 38 38 LYS H H 1 8.167 0.002 . 1 . . . . . . . . 4466 1 289 . 1 1 38 38 LYS HA H 1 4.459 0.005 . 1 . . . . . . . . 4466 1 290 . 1 1 38 38 LYS HB2 H 1 1.732 0.001 . 2 . . . . . . . . 4466 1 291 . 1 1 38 38 LYS HB3 H 1 1.913 0.002 . 2 . . . . . . . . 4466 1 292 . 1 1 38 38 LYS HG2 H 1 1.480 0.009 . 2 . . . . . . . . 4466 1 293 . 1 1 38 38 LYS HG3 H 1 1.618 0.004 . 2 . . . . . . . . 4466 1 294 . 1 1 38 38 LYS HD2 H 1 1.694 0.005 . 1 . . . . . . . . 4466 1 295 . 1 1 38 38 LYS HD3 H 1 1.694 0.005 . 1 . . . . . . . . 4466 1 296 . 1 1 38 38 LYS HE2 H 1 2.910 0.005 . 1 . . . . . . . . 4466 1 297 . 1 1 38 38 LYS HE3 H 1 2.910 0.005 . 1 . . . . . . . . 4466 1 298 . 1 1 39 39 SER N N 15 113.520 0.002 . 1 . . . . . . . . 4466 1 299 . 1 1 39 39 SER H H 1 9.185 0.002 . 1 . . . . . . . . 4466 1 300 . 1 1 39 39 SER HA H 1 3.816 0.005 . 1 . . . . . . . . 4466 1 301 . 1 1 39 39 SER HB2 H 1 3.728 0.003 . 2 . . . . . . . . 4466 1 302 . 1 1 39 39 SER HB3 H 1 3.982 0.003 . 2 . . . . . . . . 4466 1 303 . 1 1 40 40 HIS N N 15 120.605 0.002 . 1 . . . . . . . . 4466 1 304 . 1 1 40 40 HIS H H 1 8.017 0.002 . 1 . . . . . . . . 4466 1 305 . 1 1 40 40 HIS HA H 1 5.703 0.005 . 1 . . . . . . . . 4466 1 306 . 1 1 40 40 HIS HB2 H 1 2.736 0.007 . 2 . . . . . . . . 4466 1 307 . 1 1 40 40 HIS HB3 H 1 3.370 0.001 . 1 . . . . . . . . 4466 1 308 . 1 1 40 40 HIS HD1 H 1 6.696 0.005 . 1 . . . . . . . . 4466 1 309 . 1 1 40 40 HIS HE1 H 1 7.510 0.005 . 1 . . . . . . . . 4466 1 310 . 1 1 41 41 ASN N N 15 125.416 0.002 . 1 . . . . . . . . 4466 1 311 . 1 1 41 41 ASN H H 1 9.803 0.002 . 1 . . . . . . . . 4466 1 312 . 1 1 41 41 ASN HA H 1 4.845 0.005 . 1 . . . . . . . . 4466 1 313 . 1 1 41 41 ASN HB2 H 1 2.285 0.011 . 2 . . . . . . . . 4466 1 314 . 1 1 41 41 ASN HB3 H 1 2.761 0.018 . 2 . . . . . . . . 4466 1 315 . 1 1 41 41 ASN HD21 H 1 7.253 0.005 . 2 . . . . . . . . 4466 1 316 . 1 1 41 41 ASN HD22 H 1 6.823 0.005 . 2 . . . . . . . . 4466 1 317 . 1 1 41 41 ASN ND2 N 15 107.448 0.002 . 1 . . . . . . . . 4466 1 318 . 1 1 42 42 VAL N N 15 111.818 0.002 . 1 . . . . . . . . 4466 1 319 . 1 1 42 42 VAL H H 1 7.485 0.002 . 1 . . . . . . . . 4466 1 320 . 1 1 42 42 VAL HA H 1 4.787 0.005 . 1 . . . . . . . . 4466 1 321 . 1 1 42 42 VAL HB H 1 1.581 0.005 . 1 . . . . . . . . 4466 1 322 . 1 1 42 42 VAL HG11 H 1 0.199 0.005 . 2 . . . . . . . . 4466 1 323 . 1 1 42 42 VAL HG12 H 1 0.199 0.005 . 2 . . . . . . . . 4466 1 324 . 1 1 42 42 VAL HG13 H 1 0.199 0.005 . 2 . . . . . . . . 4466 1 325 . 1 1 42 42 VAL HG21 H 1 0.386 0.005 . 2 . . . . . . . . 4466 1 326 . 1 1 42 42 VAL HG22 H 1 0.386 0.005 . 2 . . . . . . . . 4466 1 327 . 1 1 42 42 VAL HG23 H 1 0.386 0.005 . 2 . . . . . . . . 4466 1 328 . 1 1 43 43 GLU N N 15 126.213 0.002 . 1 . . . . . . . . 4466 1 329 . 1 1 43 43 GLU H H 1 9.295 0.002 . 1 . . . . . . . . 4466 1 330 . 1 1 43 43 GLU HA H 1 4.487 0.005 . 1 . . . . . . . . 4466 1 331 . 1 1 43 43 GLU HB2 H 1 1.529 0.003 . 1 . . . . . . . . 4466 1 332 . 1 1 43 43 GLU HB3 H 1 1.529 0.003 . 1 . . . . . . . . 4466 1 333 . 1 1 43 43 GLU HG2 H 1 2.186 0.039 . 2 . . . . . . . . 4466 1 334 . 1 1 43 43 GLU HG3 H 1 2.397 0.005 . 2 . . . . . . . . 4466 1 335 . 1 1 44 44 ALA N N 15 124.867 0.002 . 1 . . . . . . . . 4466 1 336 . 1 1 44 44 ALA H H 1 7.162 0.002 . 1 . . . . . . . . 4466 1 337 . 1 1 44 44 ALA HA H 1 3.872 0.005 . 1 . . . . . . . . 4466 1 338 . 1 1 44 44 ALA HB1 H 1 0.609 0.005 . 1 . . . . . . . . 4466 1 339 . 1 1 44 44 ALA HB2 H 1 0.609 0.005 . 1 . . . . . . . . 4466 1 340 . 1 1 44 44 ALA HB3 H 1 0.609 0.005 . 1 . . . . . . . . 4466 1 341 . 1 1 45 45 ILE N N 15 122.597 0.002 . 1 . . . . . . . . 4466 1 342 . 1 1 45 45 ILE H H 1 8.022 0.002 . 1 . . . . . . . . 4466 1 343 . 1 1 45 45 ILE HA H 1 3.804 0.005 . 1 . . . . . . . . 4466 1 344 . 1 1 45 45 ILE HB H 1 1.527 0.005 . 1 . . . . . . . . 4466 1 345 . 1 1 45 45 ILE HG13 H 1 0.824 0.018 . 2 . . . . . . . . 4466 1 346 . 1 1 45 45 ILE HG12 H 1 1.227 0.003 . 2 . . . . . . . . 4466 1 347 . 1 1 45 45 ILE HG21 H 1 0.909 0.005 . 1 . . . . . . . . 4466 1 348 . 1 1 45 45 ILE HG22 H 1 0.909 0.005 . 1 . . . . . . . . 4466 1 349 . 1 1 45 45 ILE HG23 H 1 0.909 0.005 . 1 . . . . . . . . 4466 1 350 . 1 1 45 45 ILE HD11 H 1 0.441 0.059 . 1 . . . . . . . . 4466 1 351 . 1 1 45 45 ILE HD12 H 1 0.441 0.059 . 1 . . . . . . . . 4466 1 352 . 1 1 45 45 ILE HD13 H 1 0.441 0.059 . 1 . . . . . . . . 4466 1 353 . 1 1 46 46 LYS N N 15 127.697 0.002 . 1 . . . . . . . . 4466 1 354 . 1 1 46 46 LYS H H 1 8.307 0.002 . 1 . . . . . . . . 4466 1 355 . 1 1 46 46 LYS HA H 1 3.596 0.005 . 1 . . . . . . . . 4466 1 356 . 1 1 46 46 LYS HB2 H 1 1.685 0.013 . 2 . . . . . . . . 4466 1 357 . 1 1 46 46 LYS HB3 H 1 1.754 0.003 . 2 . . . . . . . . 4466 1 358 . 1 1 46 46 LYS HG2 H 1 1.339 0.011 . 1 . . . . . . . . 4466 1 359 . 1 1 46 46 LYS HG3 H 1 1.339 0.011 . 1 . . . . . . . . 4466 1 360 . 1 1 46 46 LYS HD2 H 1 1.643 0.005 . 1 . . . . . . . . 4466 1 361 . 1 1 46 46 LYS HD3 H 1 1.643 0.005 . 1 . . . . . . . . 4466 1 362 . 1 1 46 46 LYS HE2 H 1 2.951 0.005 . 1 . . . . . . . . 4466 1 363 . 1 1 46 46 LYS HE3 H 1 2.951 0.005 . 1 . . . . . . . . 4466 1 364 . 1 1 47 47 GLU N N 15 114.058 0.002 . 1 . . . . . . . . 4466 1 365 . 1 1 47 47 GLU H H 1 8.764 0.002 . 1 . . . . . . . . 4466 1 366 . 1 1 47 47 GLU HA H 1 4.049 0.005 . 1 . . . . . . . . 4466 1 367 . 1 1 47 47 GLU HB2 H 1 1.802 0.006 . 2 . . . . . . . . 4466 1 368 . 1 1 47 47 GLU HB3 H 1 2.087 0.007 . 2 . . . . . . . . 4466 1 369 . 1 1 47 47 GLU HG2 H 1 2.265 0.003 . 2 . . . . . . . . 4466 1 370 . 1 1 47 47 GLU HG3 H 1 2.542 0.009 . 2 . . . . . . . . 4466 1 371 . 1 1 48 48 ILE N N 15 120.735 0.002 . 1 . . . . . . . . 4466 1 372 . 1 1 48 48 ILE H H 1 8.274 0.002 . 1 . . . . . . . . 4466 1 373 . 1 1 48 48 ILE HA H 1 3.989 0.005 . 1 . . . . . . . . 4466 1 374 . 1 1 48 48 ILE HB H 1 1.653 0.006 . 1 . . . . . . . . 4466 1 375 . 1 1 48 48 ILE HG13 H 1 0.807 0.003 . 2 . . . . . . . . 4466 1 376 . 1 1 48 48 ILE HG12 H 1 1.327 0.009 . 2 . . . . . . . . 4466 1 377 . 1 1 48 48 ILE HG21 H 1 0.648 0.024 . 1 . . . . . . . . 4466 1 378 . 1 1 48 48 ILE HG22 H 1 0.648 0.024 . 1 . . . . . . . . 4466 1 379 . 1 1 48 48 ILE HG23 H 1 0.648 0.024 . 1 . . . . . . . . 4466 1 380 . 1 1 48 48 ILE HD11 H 1 0.557 0.003 . 1 . . . . . . . . 4466 1 381 . 1 1 48 48 ILE HD12 H 1 0.557 0.003 . 1 . . . . . . . . 4466 1 382 . 1 1 48 48 ILE HD13 H 1 0.557 0.003 . 1 . . . . . . . . 4466 1 383 . 1 1 49 49 LEU N N 15 121.073 0.002 . 1 . . . . . . . . 4466 1 384 . 1 1 49 49 LEU H H 1 7.154 0.002 . 1 . . . . . . . . 4466 1 385 . 1 1 49 49 LEU HA H 1 4.794 0.005 . 1 . . . . . . . . 4466 1 386 . 1 1 49 49 LEU HB2 H 1 1.452 0.003 . 2 . . . . . . . . 4466 1 387 . 1 1 49 49 LEU HB3 H 1 1.236 0.003 . 2 . . . . . . . . 4466 1 388 . 1 1 49 49 LEU HG H 1 1.675 0.005 . 1 . . . . . . . . 4466 1 389 . 1 1 49 49 LEU HD11 H 1 0.765 0.005 . 2 . . . . . . . . 4466 1 390 . 1 1 49 49 LEU HD12 H 1 0.765 0.005 . 2 . . . . . . . . 4466 1 391 . 1 1 49 49 LEU HD13 H 1 0.765 0.005 . 2 . . . . . . . . 4466 1 392 . 1 1 49 49 LEU HD21 H 1 0.920 0.005 . 2 . . . . . . . . 4466 1 393 . 1 1 49 49 LEU HD22 H 1 0.920 0.005 . 2 . . . . . . . . 4466 1 394 . 1 1 49 49 LEU HD23 H 1 0.920 0.005 . 2 . . . . . . . . 4466 1 395 . 1 1 50 50 PRO HA H 1 4.254 0.003 . 1 . . . . . . . . 4466 1 396 . 1 1 50 50 PRO HB2 H 1 1.476 0.005 . 2 . . . . . . . . 4466 1 397 . 1 1 50 50 PRO HB3 H 1 2.414 0.003 . 2 . . . . . . . . 4466 1 398 . 1 1 50 50 PRO HG2 H 1 1.202 0.003 . 2 . . . . . . . . 4466 1 399 . 1 1 50 50 PRO HG3 H 1 1.348 0.003 . 2 . . . . . . . . 4466 1 400 . 1 1 50 50 PRO HD2 H 1 2.228 0.003 . 2 . . . . . . . . 4466 1 401 . 1 1 50 50 PRO HD3 H 1 3.005 0.003 . 2 . . . . . . . . 4466 1 402 . 1 1 51 51 GLU N N 15 122.248 0.002 . 1 . . . . . . . . 4466 1 403 . 1 1 51 51 GLU H H 1 8.575 0.002 . 1 . . . . . . . . 4466 1 404 . 1 1 51 51 GLU HA H 1 3.994 0.005 . 1 . . . . . . . . 4466 1 405 . 1 1 51 51 GLU HB2 H 1 1.962 0.002 . 1 . . . . . . . . 4466 1 406 . 1 1 51 51 GLU HB3 H 1 1.962 0.002 . 1 . . . . . . . . 4466 1 407 . 1 1 51 51 GLU HG2 H 1 2.290 0.006 . 1 . . . . . . . . 4466 1 408 . 1 1 51 51 GLU HG3 H 1 2.290 0.006 . 1 . . . . . . . . 4466 1 409 . 1 1 52 52 GLY N N 15 111.661 0.002 . 1 . . . . . . . . 4466 1 410 . 1 1 52 52 GLY H H 1 8.713 0.002 . 1 . . . . . . . . 4466 1 411 . 1 1 52 52 GLY HA2 H 1 3.650 0.005 . 2 . . . . . . . . 4466 1 412 . 1 1 52 52 GLY HA3 H 1 4.225 0.005 . 2 . . . . . . . . 4466 1 413 . 1 1 53 53 VAL N N 15 121.210 0.002 . 1 . . . . . . . . 4466 1 414 . 1 1 53 53 VAL H H 1 7.423 0.002 . 1 . . . . . . . . 4466 1 415 . 1 1 53 53 VAL HA H 1 4.118 0.005 . 1 . . . . . . . . 4466 1 416 . 1 1 53 53 VAL HB H 1 1.986 0.005 . 1 . . . . . . . . 4466 1 417 . 1 1 53 53 VAL HG11 H 1 0.854 0.005 . 2 . . . . . . . . 4466 1 418 . 1 1 53 53 VAL HG12 H 1 0.854 0.005 . 2 . . . . . . . . 4466 1 419 . 1 1 53 53 VAL HG13 H 1 0.854 0.005 . 2 . . . . . . . . 4466 1 420 . 1 1 53 53 VAL HG21 H 1 1.247 0.005 . 2 . . . . . . . . 4466 1 421 . 1 1 53 53 VAL HG22 H 1 1.247 0.005 . 2 . . . . . . . . 4466 1 422 . 1 1 53 53 VAL HG23 H 1 1.247 0.005 . 2 . . . . . . . . 4466 1 423 . 1 1 54 54 GLU N N 15 127.311 0.002 . 1 . . . . . . . . 4466 1 424 . 1 1 54 54 GLU H H 1 8.644 0.002 . 1 . . . . . . . . 4466 1 425 . 1 1 54 54 GLU HA H 1 4.259 0.005 . 1 . . . . . . . . 4466 1 426 . 1 1 54 54 GLU HB2 H 1 2.163 0.003 . 2 . . . . . . . . 4466 1 427 . 1 1 54 54 GLU HB3 H 1 2.026 0.003 . 2 . . . . . . . . 4466 1 428 . 1 1 54 54 GLU HG2 H 1 2.436 0.001 . 1 . . . . . . . . 4466 1 429 . 1 1 54 54 GLU HG3 H 1 2.436 0.001 . 1 . . . . . . . . 4466 1 430 . 1 1 55 55 SER N N 15 114.975 0.002 . 1 . . . . . . . . 4466 1 431 . 1 1 55 55 SER H H 1 8.361 0.002 . 1 . . . . . . . . 4466 1 432 . 1 1 55 55 SER HA H 1 3.792 0.005 . 1 . . . . . . . . 4466 1 433 . 1 1 55 55 SER HB2 H 1 3.711 0.003 . 1 . . . . . . . . 4466 1 434 . 1 1 55 55 SER HB3 H 1 3.711 0.003 . 1 . . . . . . . . 4466 1 435 . 1 1 56 56 PHE N N 15 117.037 0.002 . 1 . . . . . . . . 4466 1 436 . 1 1 56 56 PHE H H 1 6.134 0.002 . 1 . . . . . . . . 4466 1 437 . 1 1 56 56 PHE HA H 1 4.938 0.005 . 1 . . . . . . . . 4466 1 438 . 1 1 56 56 PHE HB2 H 1 2.976 0.009 . 2 . . . . . . . . 4466 1 439 . 1 1 56 56 PHE HB3 H 1 3.122 0.005 . 2 . . . . . . . . 4466 1 440 . 1 1 56 56 PHE HD1 H 1 6.897 0.016 . 4 . . . . . . . . 4466 1 441 . 1 1 56 56 PHE HD2 H 1 6.897 0.016 . 4 . . . . . . . . 4466 1 442 . 1 1 56 56 PHE HE1 H 1 6.897 0.016 . 4 . . . . . . . . 4466 1 443 . 1 1 56 56 PHE HE2 H 1 6.897 0.016 . 4 . . . . . . . . 4466 1 444 . 1 1 56 56 PHE HZ H 1 6.897 0.016 . 4 . . . . . . . . 4466 1 445 . 1 1 57 57 LYS N N 15 119.557 0.002 . 1 . . . . . . . . 4466 1 446 . 1 1 57 57 LYS H H 1 8.348 0.002 . 1 . . . . . . . . 4466 1 447 . 1 1 57 57 LYS HA H 1 4.678 0.005 . 1 . . . . . . . . 4466 1 448 . 1 1 57 57 LYS HB2 H 1 1.683 0.019 . 2 . . . . . . . . 4466 1 449 . 1 1 57 57 LYS HB3 H 1 1.684 0.003 . 2 . . . . . . . . 4466 1 450 . 1 1 57 57 LYS HG2 H 1 1.231 0.017 . 1 . . . . . . . . 4466 1 451 . 1 1 57 57 LYS HG3 H 1 1.231 0.017 . 1 . . . . . . . . 4466 1 452 . 1 1 57 57 LYS HD2 H 1 1.495 0.018 . 1 . . . . . . . . 4466 1 453 . 1 1 57 57 LYS HD3 H 1 1.495 0.018 . 1 . . . . . . . . 4466 1 454 . 1 1 57 57 LYS HE2 H 1 2.895 0.005 . 1 . . . . . . . . 4466 1 455 . 1 1 57 57 LYS HE3 H 1 2.895 0.005 . 1 . . . . . . . . 4466 1 456 . 1 1 58 58 SER N N 15 123.731 0.002 . 1 . . . . . . . . 4466 1 457 . 1 1 58 58 SER H H 1 9.335 0.002 . 1 . . . . . . . . 4466 1 458 . 1 1 58 58 SER HA H 1 4.660 0.005 . 1 . . . . . . . . 4466 1 459 . 1 1 58 58 SER HB2 H 1 4.223 0.002 . 2 . . . . . . . . 4466 1 460 . 1 1 58 58 SER HB3 H 1 3.354 0.001 . 2 . . . . . . . . 4466 1 461 . 1 1 59 59 LYS N N 15 120.251 0.002 . 1 . . . . . . . . 4466 1 462 . 1 1 59 59 LYS H H 1 8.711 0.002 . 1 . . . . . . . . 4466 1 463 . 1 1 59 59 LYS HA H 1 4.416 0.005 . 1 . . . . . . . . 4466 1 464 . 1 1 59 59 LYS HB2 H 1 1.647 0.016 . 2 . . . . . . . . 4466 1 465 . 1 1 59 59 LYS HB3 H 1 1.877 0.002 . 2 . . . . . . . . 4466 1 466 . 1 1 59 59 LYS HG2 H 1 1.522 0.017 . 1 . . . . . . . . 4466 1 467 . 1 1 59 59 LYS HG3 H 1 1.522 0.017 . 1 . . . . . . . . 4466 1 468 . 1 1 59 59 LYS HD2 H 1 1.759 0.012 . 1 . . . . . . . . 4466 1 469 . 1 1 59 59 LYS HD3 H 1 1.759 0.012 . 1 . . . . . . . . 4466 1 470 . 1 1 59 59 LYS HE2 H 1 3.064 0.005 . 1 . . . . . . . . 4466 1 471 . 1 1 59 59 LYS HE3 H 1 3.064 0.005 . 1 . . . . . . . . 4466 1 472 . 1 1 60 60 ILE N N 15 123.464 0.002 . 1 . . . . . . . . 4466 1 473 . 1 1 60 60 ILE H H 1 8.357 0.002 . 1 . . . . . . . . 4466 1 474 . 1 1 60 60 ILE HA H 1 3.995 0.005 . 1 . . . . . . . . 4466 1 475 . 1 1 60 60 ILE HB H 1 1.642 0.005 . 1 . . . . . . . . 4466 1 476 . 1 1 60 60 ILE HG13 H 1 1.368 0.005 . 2 . . . . . . . . 4466 1 477 . 1 1 60 60 ILE HG12 H 1 1.024 0.005 . 2 . . . . . . . . 4466 1 478 . 1 1 60 60 ILE HG21 H 1 0.787 0.005 . 1 . . . . . . . . 4466 1 479 . 1 1 60 60 ILE HG22 H 1 0.787 0.005 . 1 . . . . . . . . 4466 1 480 . 1 1 60 60 ILE HG23 H 1 0.787 0.005 . 1 . . . . . . . . 4466 1 481 . 1 1 60 60 ILE HD11 H 1 0.694 0.005 . 1 . . . . . . . . 4466 1 482 . 1 1 60 60 ILE HD12 H 1 0.694 0.005 . 1 . . . . . . . . 4466 1 483 . 1 1 60 60 ILE HD13 H 1 0.694 0.005 . 1 . . . . . . . . 4466 1 484 . 1 1 61 61 ASN N N 15 116.163 0.002 . 1 . . . . . . . . 4466 1 485 . 1 1 61 61 ASN H H 1 8.590 0.002 . 1 . . . . . . . . 4466 1 486 . 1 1 61 61 ASN HA H 1 4.649 0.005 . 1 . . . . . . . . 4466 1 487 . 1 1 61 61 ASN HB2 H 1 3.495 0.016 . 2 . . . . . . . . 4466 1 488 . 1 1 61 61 ASN HB3 H 1 3.069 0.019 . 2 . . . . . . . . 4466 1 489 . 1 1 61 61 ASN HD21 H 1 7.623 0.005 . 2 . . . . . . . . 4466 1 490 . 1 1 61 61 ASN HD22 H 1 7.031 0.005 . 2 . . . . . . . . 4466 1 491 . 1 1 61 61 ASN ND2 N 15 112.245 0.002 . 1 . . . . . . . . 4466 1 492 . 1 1 62 62 GLU N N 15 118.413 0.002 . 1 . . . . . . . . 4466 1 493 . 1 1 62 62 GLU H H 1 7.664 0.002 . 1 . . . . . . . . 4466 1 494 . 1 1 62 62 GLU HA H 1 4.745 0.005 . 1 . . . . . . . . 4466 1 495 . 1 1 62 62 GLU HB2 H 1 2.043 0.017 . 2 . . . . . . . . 4466 1 496 . 1 1 62 62 GLU HB3 H 1 1.871 0.039 . 2 . . . . . . . . 4466 1 497 . 1 1 62 62 GLU HG2 H 1 2.375 0.001 . 1 . . . . . . . . 4466 1 498 . 1 1 62 62 GLU HG3 H 1 2.375 0.001 . 1 . . . . . . . . 4466 1 499 . 1 1 63 63 SER N N 15 117.434 0.002 . 1 . . . . . . . . 4466 1 500 . 1 1 63 63 SER H H 1 8.614 0.002 . 1 . . . . . . . . 4466 1 501 . 1 1 63 63 SER HA H 1 5.001 0.005 . 1 . . . . . . . . 4466 1 502 . 1 1 63 63 SER HB2 H 1 4.016 0.003 . 1 . . . . . . . . 4466 1 503 . 1 1 63 63 SER HB3 H 1 4.016 0.003 . 1 . . . . . . . . 4466 1 504 . 1 1 64 64 TYR N N 15 122.724 0.002 . 1 . . . . . . . . 4466 1 505 . 1 1 64 64 TYR H H 1 8.724 0.002 . 1 . . . . . . . . 4466 1 506 . 1 1 64 64 TYR HA H 1 4.777 0.005 . 1 . . . . . . . . 4466 1 507 . 1 1 64 64 TYR HB2 H 1 3.016 0.003 . 2 . . . . . . . . 4466 1 508 . 1 1 64 64 TYR HB3 H 1 2.732 0.007 . 2 . . . . . . . . 4466 1 509 . 1 1 64 64 TYR HD1 H 1 6.908 0.005 . 1 . . . . . . . . 4466 1 510 . 1 1 64 64 TYR HD2 H 1 6.908 0.005 . 1 . . . . . . . . 4466 1 511 . 1 1 64 64 TYR HE1 H 1 6.406 0.005 . 1 . . . . . . . . 4466 1 512 . 1 1 64 64 TYR HE2 H 1 6.406 0.005 . 1 . . . . . . . . 4466 1 513 . 1 1 65 65 THR N N 15 123.729 0.002 . 1 . . . . . . . . 4466 1 514 . 1 1 65 65 THR H H 1 7.487 0.002 . 1 . . . . . . . . 4466 1 515 . 1 1 65 65 THR HA H 1 4.954 0.005 . 1 . . . . . . . . 4466 1 516 . 1 1 65 65 THR HB H 1 3.573 0.005 . 2 . . . . . . . . 4466 1 517 . 1 1 65 65 THR HG21 H 1 0.948 0.005 . 1 . . . . . . . . 4466 1 518 . 1 1 65 65 THR HG22 H 1 0.948 0.005 . 1 . . . . . . . . 4466 1 519 . 1 1 65 65 THR HG23 H 1 0.948 0.005 . 1 . . . . . . . . 4466 1 520 . 1 1 66 66 LEU N N 15 129.992 0.002 . 1 . . . . . . . . 4466 1 521 . 1 1 66 66 LEU H H 1 9.164 0.002 . 1 . . . . . . . . 4466 1 522 . 1 1 66 66 LEU HA H 1 4.382 0.005 . 1 . . . . . . . . 4466 1 523 . 1 1 66 66 LEU HB2 H 1 1.950 0.003 . 2 . . . . . . . . 4466 1 524 . 1 1 66 66 LEU HB3 H 1 1.730 0.003 . 2 . . . . . . . . 4466 1 525 . 1 1 66 66 LEU HG H 1 1.040 0.005 . 1 . . . . . . . . 4466 1 526 . 1 1 66 66 LEU HD11 H 1 0.453 0.005 . 2 . . . . . . . . 4466 1 527 . 1 1 66 66 LEU HD12 H 1 0.453 0.005 . 2 . . . . . . . . 4466 1 528 . 1 1 66 66 LEU HD13 H 1 0.453 0.005 . 2 . . . . . . . . 4466 1 529 . 1 1 66 66 LEU HD21 H 1 0.439 0.004 . 2 . . . . . . . . 4466 1 530 . 1 1 66 66 LEU HD22 H 1 0.439 0.004 . 2 . . . . . . . . 4466 1 531 . 1 1 66 66 LEU HD23 H 1 0.439 0.004 . 2 . . . . . . . . 4466 1 532 . 1 1 67 67 THR N N 15 124.605 0.002 . 1 . . . . . . . . 4466 1 533 . 1 1 67 67 THR H H 1 8.574 0.002 . 1 . . . . . . . . 4466 1 534 . 1 1 67 67 THR HA H 1 4.788 0.005 . 1 . . . . . . . . 4466 1 535 . 1 1 67 67 THR HB H 1 3.918 0.005 . 2 . . . . . . . . 4466 1 536 . 1 1 67 67 THR HG21 H 1 0.959 0.021 . 1 . . . . . . . . 4466 1 537 . 1 1 67 67 THR HG22 H 1 0.959 0.021 . 1 . . . . . . . . 4466 1 538 . 1 1 67 67 THR HG23 H 1 0.959 0.021 . 1 . . . . . . . . 4466 1 539 . 1 1 68 68 VAL N N 15 119.690 0.002 . 1 . . . . . . . . 4466 1 540 . 1 1 68 68 VAL H H 1 8.274 0.002 . 1 . . . . . . . . 4466 1 541 . 1 1 68 68 VAL HA H 1 4.380 0.005 . 1 . . . . . . . . 4466 1 542 . 1 1 68 68 VAL HB H 1 1.637 0.005 . 1 . . . . . . . . 4466 1 543 . 1 1 68 68 VAL HG11 H 1 -0.035 0.005 . 2 . . . . . . . . 4466 1 544 . 1 1 68 68 VAL HG12 H 1 -0.035 0.005 . 2 . . . . . . . . 4466 1 545 . 1 1 68 68 VAL HG13 H 1 -0.035 0.005 . 2 . . . . . . . . 4466 1 546 . 1 1 68 68 VAL HG21 H 1 0.659 0.005 . 2 . . . . . . . . 4466 1 547 . 1 1 68 68 VAL HG22 H 1 0.659 0.005 . 2 . . . . . . . . 4466 1 548 . 1 1 68 68 VAL HG23 H 1 0.659 0.005 . 2 . . . . . . . . 4466 1 549 . 1 1 69 69 THR N N 15 116.484 0.002 . 1 . . . . . . . . 4466 1 550 . 1 1 69 69 THR H H 1 8.503 0.002 . 1 . . . . . . . . 4466 1 551 . 1 1 69 69 THR HA H 1 4.137 0.005 . 1 . . . . . . . . 4466 1 552 . 1 1 69 69 THR HB H 1 4.152 0.005 . 2 . . . . . . . . 4466 1 553 . 1 1 69 69 THR HG21 H 1 1.126 0.001 . 1 . . . . . . . . 4466 1 554 . 1 1 69 69 THR HG22 H 1 1.126 0.001 . 1 . . . . . . . . 4466 1 555 . 1 1 69 69 THR HG23 H 1 1.126 0.001 . 1 . . . . . . . . 4466 1 556 . 1 1 70 70 GLU N N 15 120.106 0.002 . 1 . . . . . . . . 4466 1 557 . 1 1 70 70 GLU H H 1 7.777 0.002 . 1 . . . . . . . . 4466 1 558 . 1 1 70 70 GLU HA H 1 4.720 0.005 . 1 . . . . . . . . 4466 1 559 . 1 1 70 70 GLU HB2 H 1 2.067 0.003 . 2 . . . . . . . . 4466 1 560 . 1 1 70 70 GLU HB3 H 1 2.401 0.003 . 2 . . . . . . . . 4466 1 561 . 1 1 70 70 GLU HG2 H 1 2.280 0.003 . 2 . . . . . . . . 4466 1 562 . 1 1 70 70 GLU HG3 H 1 2.282 0.003 . 2 . . . . . . . . 4466 1 563 . 1 1 71 71 PRO HA H 1 4.365 0.003 . 1 . . . . . . . . 4466 1 564 . 1 1 71 71 PRO HB2 H 1 2.016 0.003 . 2 . . . . . . . . 4466 1 565 . 1 1 71 71 PRO HB3 H 1 2.309 0.003 . 2 . . . . . . . . 4466 1 566 . 1 1 71 71 PRO HG2 H 1 2.181 0.003 . 1 . . . . . . . . 4466 1 567 . 1 1 71 71 PRO HG3 H 1 2.181 0.003 . 1 . . . . . . . . 4466 1 568 . 1 1 71 71 PRO HD2 H 1 3.835 0.001 . 2 . . . . . . . . 4466 1 569 . 1 1 71 71 PRO HD3 H 1 3.881 0.001 . 2 . . . . . . . . 4466 1 570 . 1 1 72 72 GLY N N 15 106.922 0.002 . 1 . . . . . . . . 4466 1 571 . 1 1 72 72 GLY H H 1 9.074 0.002 . 1 . . . . . . . . 4466 1 572 . 1 1 72 72 GLY HA2 H 1 3.662 0.005 . 2 . . . . . . . . 4466 1 573 . 1 1 72 72 GLY HA3 H 1 4.607 0.005 . 2 . . . . . . . . 4466 1 574 . 1 1 73 73 LEU N N 15 119.333 0.002 . 1 . . . . . . . . 4466 1 575 . 1 1 73 73 LEU H H 1 9.513 0.002 . 1 . . . . . . . . 4466 1 576 . 1 1 73 73 LEU HA H 1 5.366 0.005 . 1 . . . . . . . . 4466 1 577 . 1 1 73 73 LEU HB2 H 1 1.135 0.003 . 2 . . . . . . . . 4466 1 578 . 1 1 73 73 LEU HB3 H 1 1.599 0.003 . 2 . . . . . . . . 4466 1 579 . 1 1 73 73 LEU HG H 1 1.615 0.005 . 1 . . . . . . . . 4466 1 580 . 1 1 73 73 LEU HD11 H 1 0.825 0.005 . 2 . . . . . . . . 4466 1 581 . 1 1 73 73 LEU HD12 H 1 0.825 0.005 . 2 . . . . . . . . 4466 1 582 . 1 1 73 73 LEU HD13 H 1 0.825 0.005 . 2 . . . . . . . . 4466 1 583 . 1 1 73 73 LEU HD21 H 1 0.963 0.005 . 2 . . . . . . . . 4466 1 584 . 1 1 73 73 LEU HD22 H 1 0.963 0.005 . 2 . . . . . . . . 4466 1 585 . 1 1 73 73 LEU HD23 H 1 0.963 0.005 . 2 . . . . . . . . 4466 1 586 . 1 1 74 74 TYR N N 15 120.321 0.002 . 1 . . . . . . . . 4466 1 587 . 1 1 74 74 TYR H H 1 9.480 0.002 . 1 . . . . . . . . 4466 1 588 . 1 1 74 74 TYR HA H 1 5.180 0.005 . 1 . . . . . . . . 4466 1 589 . 1 1 74 74 TYR HB2 H 1 3.239 0.003 . 1 . . . . . . . . 4466 1 590 . 1 1 74 74 TYR HB3 H 1 3.239 0.003 . 1 . . . . . . . . 4466 1 591 . 1 1 74 74 TYR HD1 H 1 7.112 0.005 . 1 . . . . . . . . 4466 1 592 . 1 1 74 74 TYR HD2 H 1 7.112 0.005 . 1 . . . . . . . . 4466 1 593 . 1 1 74 74 TYR HE1 H 1 6.809 0.005 . 1 . . . . . . . . 4466 1 594 . 1 1 74 74 TYR HE2 H 1 6.809 0.005 . 1 . . . . . . . . 4466 1 595 . 1 1 75 75 GLY N N 15 111.328 0.002 . 1 . . . . . . . . 4466 1 596 . 1 1 75 75 GLY H H 1 9.749 0.002 . 1 . . . . . . . . 4466 1 597 . 1 1 75 75 GLY HA2 H 1 3.246 0.013 . 2 . . . . . . . . 4466 1 598 . 1 1 75 75 GLY HA3 H 1 5.022 0.023 . 2 . . . . . . . . 4466 1 599 . 1 1 76 76 VAL N N 15 116.483 0.002 . 1 . . . . . . . . 4466 1 600 . 1 1 76 76 VAL H H 1 8.705 0.002 . 1 . . . . . . . . 4466 1 601 . 1 1 76 76 VAL HA H 1 4.995 0.005 . 1 . . . . . . . . 4466 1 602 . 1 1 76 76 VAL HB H 1 1.556 0.005 . 1 . . . . . . . . 4466 1 603 . 1 1 76 76 VAL HG11 H 1 -0.030 0.005 . 2 . . . . . . . . 4466 1 604 . 1 1 76 76 VAL HG12 H 1 -0.030 0.005 . 2 . . . . . . . . 4466 1 605 . 1 1 76 76 VAL HG13 H 1 -0.030 0.005 . 2 . . . . . . . . 4466 1 606 . 1 1 76 76 VAL HG21 H 1 0.569 0.005 . 2 . . . . . . . . 4466 1 607 . 1 1 76 76 VAL HG22 H 1 0.569 0.005 . 2 . . . . . . . . 4466 1 608 . 1 1 76 76 VAL HG23 H 1 0.569 0.005 . 2 . . . . . . . . 4466 1 609 . 1 1 77 77 LYS N N 15 117.382 0.002 . 1 . . . . . . . . 4466 1 610 . 1 1 77 77 LYS H H 1 9.264 0.002 . 1 . . . . . . . . 4466 1 611 . 1 1 77 77 LYS HA H 1 5.615 0.005 . 1 . . . . . . . . 4466 1 612 . 1 1 77 77 LYS HB2 H 1 1.243 0.001 . 1 . . . . . . . . 4466 1 613 . 1 1 77 77 LYS HB3 H 1 1.243 0.001 . 1 . . . . . . . . 4466 1 614 . 1 1 77 77 LYS HG2 H 1 1.507 0.003 . 1 . . . . . . . . 4466 1 615 . 1 1 77 77 LYS HG3 H 1 1.507 0.003 . 1 . . . . . . . . 4466 1 616 . 1 1 78 78 CYS N N 15 124.921 0.002 . 1 . . . . . . . . 4466 1 617 . 1 1 78 78 CYS H H 1 7.530 0.002 . 1 . . . . . . . . 4466 1 618 . 1 1 78 78 CYS HA H 1 5.081 0.005 . 1 . . . . . . . . 4466 1 619 . 1 1 78 78 CYS HB2 H 1 2.782 0.015 . 2 . . . . . . . . 4466 1 620 . 1 1 78 78 CYS HB3 H 1 3.068 0.027 . 2 . . . . . . . . 4466 1 621 . 1 1 79 79 THR N N 15 124.729 0.002 . 1 . . . . . . . . 4466 1 622 . 1 1 79 79 THR H H 1 9.464 0.002 . 1 . . . . . . . . 4466 1 623 . 1 1 79 79 THR HA H 1 3.739 0.005 . 1 . . . . . . . . 4466 1 624 . 1 1 79 79 THR HB H 1 4.294 0.005 . 2 . . . . . . . . 4466 1 625 . 1 1 79 79 THR HG21 H 1 1.208 0.005 . 1 . . . . . . . . 4466 1 626 . 1 1 79 79 THR HG22 H 1 1.208 0.005 . 1 . . . . . . . . 4466 1 627 . 1 1 79 79 THR HG23 H 1 1.208 0.005 . 1 . . . . . . . . 4466 1 628 . 1 1 80 80 PRO HA H 1 3.847 0.005 . 1 . . . . . . . . 4466 1 629 . 1 1 80 80 PRO HB2 H 1 3.214 0.021 . 1 . . . . . . . . 4466 1 630 . 1 1 80 80 PRO HB3 H 1 3.214 0.021 . 1 . . . . . . . . 4466 1 631 . 1 1 80 80 PRO HG2 H 1 1.114 0.003 . 2 . . . . . . . . 4466 1 632 . 1 1 80 80 PRO HG3 H 1 1.656 0.003 . 2 . . . . . . . . 4466 1 633 . 1 1 80 80 PRO HD2 H 1 5.357 0.003 . 1 . . . . . . . . 4466 1 634 . 1 1 80 80 PRO HD3 H 1 5.357 0.003 . 1 . . . . . . . . 4466 1 635 . 1 1 81 81 HIS N N 15 116.820 0.002 . 1 . . . . . . . . 4466 1 636 . 1 1 81 81 HIS H H 1 8.258 0.002 . 1 . . . . . . . . 4466 1 637 . 1 1 81 81 HIS HA H 1 5.197 0.005 . 1 . . . . . . . . 4466 1 638 . 1 1 81 81 HIS HB2 H 1 3.435 0.002 . 2 . . . . . . . . 4466 1 639 . 1 1 81 81 HIS HB3 H 1 3.837 0.012 . 1 . . . . . . . . 4466 1 640 . 1 1 81 81 HIS HD1 H 1 6.426 0.005 . 1 . . . . . . . . 4466 1 641 . 1 1 81 81 HIS HE1 H 1 6.981 0.005 . 1 . . . . . . . . 4466 1 642 . 1 1 82 82 PHE N N 15 128.739 0.002 . 1 . . . . . . . . 4466 1 643 . 1 1 82 82 PHE H H 1 8.178 0.005 . 1 . . . . . . . . 4466 1 644 . 1 1 82 82 PHE HA H 1 4.659 0.006 . 1 . . . . . . . . 4466 1 645 . 1 1 82 82 PHE HB2 H 1 3.215 0.005 . 2 . . . . . . . . 4466 1 646 . 1 1 82 82 PHE HB3 H 1 3.843 0.003 . 2 . . . . . . . . 4466 1 647 . 1 1 82 82 PHE HD1 H 1 7.324 0.005 . 1 . . . . . . . . 4466 1 648 . 1 1 82 82 PHE HD2 H 1 7.324 0.005 . 1 . . . . . . . . 4466 1 649 . 1 1 82 82 PHE HE1 H 1 7.371 0.005 . 1 . . . . . . . . 4466 1 650 . 1 1 82 82 PHE HE2 H 1 7.371 0.005 . 1 . . . . . . . . 4466 1 651 . 1 1 82 82 PHE HZ H 1 7.349 0.081 . 1 . . . . . . . . 4466 1 652 . 1 1 83 83 GLY N N 15 103.404 0.002 . 1 . . . . . . . . 4466 1 653 . 1 1 83 83 GLY H H 1 9.051 0.002 . 1 . . . . . . . . 4466 1 654 . 1 1 83 83 GLY HA2 H 1 3.912 0.001 . 2 . . . . . . . . 4466 1 655 . 1 1 83 83 GLY HA3 H 1 3.614 0.005 . 2 . . . . . . . . 4466 1 656 . 1 1 84 84 MET N N 15 117.173 0.002 . 1 . . . . . . . . 4466 1 657 . 1 1 84 84 MET H H 1 7.610 0.002 . 1 . . . . . . . . 4466 1 658 . 1 1 84 84 MET HA H 1 4.550 0.005 . 1 . . . . . . . . 4466 1 659 . 1 1 84 84 MET HB2 H 1 2.114 0.003 . 2 . . . . . . . . 4466 1 660 . 1 1 84 84 MET HB3 H 1 2.501 0.013 . 2 . . . . . . . . 4466 1 661 . 1 1 84 84 MET HG2 H 1 2.777 0.006 . 2 . . . . . . . . 4466 1 662 . 1 1 84 84 MET HG3 H 1 2.710 0.003 . 2 . . . . . . . . 4466 1 663 . 1 1 84 84 MET HE1 H 1 2.706 0.003 . 1 . . . . . . . . 4466 1 664 . 1 1 84 84 MET HE2 H 1 2.706 0.003 . 1 . . . . . . . . 4466 1 665 . 1 1 84 84 MET HE3 H 1 2.706 0.003 . 1 . . . . . . . . 4466 1 666 . 1 1 85 85 GLY N N 15 105.083 0.002 . 1 . . . . . . . . 4466 1 667 . 1 1 85 85 GLY H H 1 8.204 0.002 . 1 . . . . . . . . 4466 1 668 . 1 1 85 85 GLY HA2 H 1 3.172 0.016 . 2 . . . . . . . . 4466 1 669 . 1 1 85 85 GLY HA3 H 1 4.189 0.005 . 2 . . . . . . . . 4466 1 670 . 1 1 86 86 MET N N 15 123.669 0.002 . 1 . . . . . . . . 4466 1 671 . 1 1 86 86 MET H H 1 7.612 0.002 . 1 . . . . . . . . 4466 1 672 . 1 1 86 86 MET HA H 1 4.643 0.005 . 1 . . . . . . . . 4466 1 673 . 1 1 86 86 MET HB2 H 1 2.166 0.003 . 2 . . . . . . . . 4466 1 674 . 1 1 86 86 MET HB3 H 1 2.286 0.018 . 2 . . . . . . . . 4466 1 675 . 1 1 86 86 MET HG2 H 1 1.320 0.021 . 2 . . . . . . . . 4466 1 676 . 1 1 86 86 MET HG3 H 1 1.809 0.003 . 2 . . . . . . . . 4466 1 677 . 1 1 86 86 MET HE1 H 1 0.677 0.015 . 1 . . . . . . . . 4466 1 678 . 1 1 86 86 MET HE2 H 1 0.677 0.015 . 1 . . . . . . . . 4466 1 679 . 1 1 86 86 MET HE3 H 1 0.677 0.015 . 1 . . . . . . . . 4466 1 680 . 1 1 87 87 VAL N N 15 118.580 0.002 . 1 . . . . . . . . 4466 1 681 . 1 1 87 87 VAL H H 1 7.953 0.002 . 1 . . . . . . . . 4466 1 682 . 1 1 87 87 VAL HA H 1 5.762 0.005 . 1 . . . . . . . . 4466 1 683 . 1 1 87 87 VAL HB H 1 2.417 0.005 . 1 . . . . . . . . 4466 1 684 . 1 1 87 87 VAL HG11 H 1 1.122 0.005 . 2 . . . . . . . . 4466 1 685 . 1 1 87 87 VAL HG12 H 1 1.122 0.005 . 2 . . . . . . . . 4466 1 686 . 1 1 87 87 VAL HG13 H 1 1.122 0.005 . 2 . . . . . . . . 4466 1 687 . 1 1 87 87 VAL HG21 H 1 1.335 0.005 . 2 . . . . . . . . 4466 1 688 . 1 1 87 87 VAL HG22 H 1 1.335 0.005 . 2 . . . . . . . . 4466 1 689 . 1 1 87 87 VAL HG23 H 1 1.335 0.005 . 2 . . . . . . . . 4466 1 690 . 1 1 88 88 GLY N N 15 115.182 0.002 . 1 . . . . . . . . 4466 1 691 . 1 1 88 88 GLY H H 1 9.322 0.002 . 1 . . . . . . . . 4466 1 692 . 1 1 88 88 GLY HA2 H 1 4.885 0.005 . 2 . . . . . . . . 4466 1 693 . 1 1 88 88 GLY HA3 H 1 3.121 0.009 . 2 . . . . . . . . 4466 1 694 . 1 1 89 89 LEU N N 15 119.979 0.002 . 1 . . . . . . . . 4466 1 695 . 1 1 89 89 LEU H H 1 8.534 0.002 . 1 . . . . . . . . 4466 1 696 . 1 1 89 89 LEU HA H 1 5.218 0.005 . 1 . . . . . . . . 4466 1 697 . 1 1 89 89 LEU HB2 H 1 1.990 0.003 . 2 . . . . . . . . 4466 1 698 . 1 1 89 89 LEU HB3 H 1 1.720 0.013 . 2 . . . . . . . . 4466 1 699 . 1 1 89 89 LEU HG H 1 1.470 0.005 . 1 . . . . . . . . 4466 1 700 . 1 1 89 89 LEU HD11 H 1 1.029 0.005 . 1 . . . . . . . . 4466 1 701 . 1 1 89 89 LEU HD12 H 1 1.029 0.005 . 1 . . . . . . . . 4466 1 702 . 1 1 89 89 LEU HD13 H 1 1.029 0.005 . 1 . . . . . . . . 4466 1 703 . 1 1 89 89 LEU HD21 H 1 1.029 0.005 . 1 . . . . . . . . 4466 1 704 . 1 1 89 89 LEU HD22 H 1 1.029 0.005 . 1 . . . . . . . . 4466 1 705 . 1 1 89 89 LEU HD23 H 1 1.029 0.005 . 1 . . . . . . . . 4466 1 706 . 1 1 90 90 VAL N N 15 124.191 0.002 . 1 . . . . . . . . 4466 1 707 . 1 1 90 90 VAL H H 1 9.036 0.002 . 1 . . . . . . . . 4466 1 708 . 1 1 90 90 VAL HA H 1 4.570 0.005 . 1 . . . . . . . . 4466 1 709 . 1 1 90 90 VAL HB H 1 1.999 0.005 . 1 . . . . . . . . 4466 1 710 . 1 1 90 90 VAL HG11 H 1 0.361 0.005 . 2 . . . . . . . . 4466 1 711 . 1 1 90 90 VAL HG12 H 1 0.361 0.005 . 2 . . . . . . . . 4466 1 712 . 1 1 90 90 VAL HG13 H 1 0.361 0.005 . 2 . . . . . . . . 4466 1 713 . 1 1 90 90 VAL HG21 H 1 0.601 0.005 . 2 . . . . . . . . 4466 1 714 . 1 1 90 90 VAL HG22 H 1 0.601 0.005 . 2 . . . . . . . . 4466 1 715 . 1 1 90 90 VAL HG23 H 1 0.601 0.005 . 2 . . . . . . . . 4466 1 716 . 1 1 91 91 GLN N N 15 127.039 0.002 . 1 . . . . . . . . 4466 1 717 . 1 1 91 91 GLN H H 1 8.979 0.002 . 1 . . . . . . . . 4466 1 718 . 1 1 91 91 GLN HA H 1 4.719 0.005 . 1 . . . . . . . . 4466 1 719 . 1 1 91 91 GLN HB2 H 1 2.015 0.045 . 1 . . . . . . . . 4466 1 720 . 1 1 91 91 GLN HB3 H 1 2.015 0.045 . 1 . . . . . . . . 4466 1 721 . 1 1 91 91 GLN HG2 H 1 2.460 0.021 . 1 . . . . . . . . 4466 1 722 . 1 1 91 91 GLN HG3 H 1 2.460 0.021 . 1 . . . . . . . . 4466 1 723 . 1 1 91 91 GLN HE21 H 1 7.893 0.005 . 2 . . . . . . . . 4466 1 724 . 1 1 91 91 GLN HE22 H 1 7.463 0.005 . 2 . . . . . . . . 4466 1 725 . 1 1 91 91 GLN NE2 N 15 108.181 0.002 . 1 . . . . . . . . 4466 1 726 . 1 1 92 92 VAL N N 15 128.424 0.002 . 1 . . . . . . . . 4466 1 727 . 1 1 92 92 VAL H H 1 9.076 0.002 . 1 . . . . . . . . 4466 1 728 . 1 1 92 92 VAL HA H 1 4.379 0.005 . 1 . . . . . . . . 4466 1 729 . 1 1 92 92 VAL HB H 1 2.635 0.005 . 1 . . . . . . . . 4466 1 730 . 1 1 92 92 VAL HG11 H 1 0.470 0.005 . 2 . . . . . . . . 4466 1 731 . 1 1 92 92 VAL HG12 H 1 0.470 0.005 . 2 . . . . . . . . 4466 1 732 . 1 1 92 92 VAL HG13 H 1 0.470 0.005 . 2 . . . . . . . . 4466 1 733 . 1 1 92 92 VAL HG21 H 1 0.621 0.005 . 2 . . . . . . . . 4466 1 734 . 1 1 92 92 VAL HG22 H 1 0.621 0.005 . 2 . . . . . . . . 4466 1 735 . 1 1 92 92 VAL HG23 H 1 0.621 0.005 . 2 . . . . . . . . 4466 1 736 . 1 1 93 93 GLY N N 15 114.561 0.002 . 1 . . . . . . . . 4466 1 737 . 1 1 93 93 GLY H H 1 8.264 0.002 . 1 . . . . . . . . 4466 1 738 . 1 1 93 93 GLY HA2 H 1 4.341 0.005 . 2 . . . . . . . . 4466 1 739 . 1 1 93 93 GLY HA3 H 1 4.085 0.002 . 2 . . . . . . . . 4466 1 740 . 1 1 94 94 ASP N N 15 116.006 0.002 . 1 . . . . . . . . 4466 1 741 . 1 1 94 94 ASP H H 1 8.168 0.002 . 1 . . . . . . . . 4466 1 742 . 1 1 94 94 ASP HA H 1 4.443 0.005 . 1 . . . . . . . . 4466 1 743 . 1 1 94 94 ASP HB2 H 1 2.655 0.018 . 2 . . . . . . . . 4466 1 744 . 1 1 94 94 ASP HB3 H 1 2.580 0.003 . 2 . . . . . . . . 4466 1 745 . 1 1 95 95 ALA N N 15 121.934 0.002 . 1 . . . . . . . . 4466 1 746 . 1 1 95 95 ALA H H 1 9.017 0.002 . 1 . . . . . . . . 4466 1 747 . 1 1 95 95 ALA HA H 1 4.158 0.005 . 1 . . . . . . . . 4466 1 748 . 1 1 95 95 ALA HB1 H 1 1.279 0.005 . 1 . . . . . . . . 4466 1 749 . 1 1 95 95 ALA HB2 H 1 1.279 0.005 . 1 . . . . . . . . 4466 1 750 . 1 1 95 95 ALA HB3 H 1 1.279 0.005 . 1 . . . . . . . . 4466 1 751 . 1 1 96 96 PRO HA H 1 4.606 0.009 . 1 . . . . . . . . 4466 1 752 . 1 1 96 96 PRO HB2 H 1 1.892 0.027 . 2 . . . . . . . . 4466 1 753 . 1 1 96 96 PRO HB3 H 1 2.027 0.003 . 2 . . . . . . . . 4466 1 754 . 1 1 96 96 PRO HG2 H 1 3.600 0.003 . 1 . . . . . . . . 4466 1 755 . 1 1 96 96 PRO HG3 H 1 3.600 0.003 . 1 . . . . . . . . 4466 1 756 . 1 1 96 96 PRO HD2 H 1 3.604 0.009 . 1 . . . . . . . . 4466 1 757 . 1 1 96 96 PRO HD3 H 1 3.604 0.009 . 1 . . . . . . . . 4466 1 758 . 1 1 97 97 GLU N N 15 123.282 0.002 . 1 . . . . . . . . 4466 1 759 . 1 1 97 97 GLU H H 1 9.306 0.002 . 1 . . . . . . . . 4466 1 760 . 1 1 97 97 GLU HA H 1 4.188 0.005 . 1 . . . . . . . . 4466 1 761 . 1 1 97 97 GLU HB2 H 1 2.196 0.007 . 2 . . . . . . . . 4466 1 762 . 1 1 97 97 GLU HB3 H 1 2.063 0.003 . 2 . . . . . . . . 4466 1 763 . 1 1 97 97 GLU HG2 H 1 2.488 0.009 . 2 . . . . . . . . 4466 1 764 . 1 1 97 97 GLU HG3 H 1 2.396 0.021 . 2 . . . . . . . . 4466 1 765 . 1 1 98 98 ASN N N 15 114.460 0.002 . 1 . . . . . . . . 4466 1 766 . 1 1 98 98 ASN H H 1 8.383 0.002 . 1 . . . . . . . . 4466 1 767 . 1 1 98 98 ASN HA H 1 5.215 0.005 . 1 . . . . . . . . 4466 1 768 . 1 1 98 98 ASN HB2 H 1 2.736 0.013 . 2 . . . . . . . . 4466 1 769 . 1 1 98 98 ASN HB3 H 1 3.367 0.011 . 2 . . . . . . . . 4466 1 770 . 1 1 98 98 ASN HD21 H 1 7.359 0.005 . 2 . . . . . . . . 4466 1 771 . 1 1 98 98 ASN HD22 H 1 7.790 0.005 . 2 . . . . . . . . 4466 1 772 . 1 1 98 98 ASN ND2 N 15 109.735 0.002 . 1 . . . . . . . . 4466 1 773 . 1 1 99 99 LEU N N 15 119.799 0.002 . 1 . . . . . . . . 4466 1 774 . 1 1 99 99 LEU H H 1 6.986 0.002 . 1 . . . . . . . . 4466 1 775 . 1 1 99 99 LEU HA H 1 3.989 0.005 . 1 . . . . . . . . 4466 1 776 . 1 1 99 99 LEU HB2 H 1 1.490 0.003 . 2 . . . . . . . . 4466 1 777 . 1 1 99 99 LEU HB3 H 1 1.872 0.003 . 2 . . . . . . . . 4466 1 778 . 1 1 99 99 LEU HG H 1 1.522 0.005 . 1 . . . . . . . . 4466 1 779 . 1 1 99 99 LEU HD11 H 1 0.936 0.005 . 2 . . . . . . . . 4466 1 780 . 1 1 99 99 LEU HD12 H 1 0.936 0.005 . 2 . . . . . . . . 4466 1 781 . 1 1 99 99 LEU HD13 H 1 0.936 0.005 . 2 . . . . . . . . 4466 1 782 . 1 1 99 99 LEU HD21 H 1 0.979 0.005 . 2 . . . . . . . . 4466 1 783 . 1 1 99 99 LEU HD22 H 1 0.979 0.005 . 2 . . . . . . . . 4466 1 784 . 1 1 99 99 LEU HD23 H 1 0.979 0.005 . 2 . . . . . . . . 4466 1 785 . 1 1 100 100 ASP N N 15 117.413 0.002 . 1 . . . . . . . . 4466 1 786 . 1 1 100 100 ASP H H 1 8.819 0.002 . 1 . . . . . . . . 4466 1 787 . 1 1 100 100 ASP HA H 1 4.288 0.005 . 1 . . . . . . . . 4466 1 788 . 1 1 100 100 ASP HB2 H 1 2.608 0.013 . 1 . . . . . . . . 4466 1 789 . 1 1 100 100 ASP HB3 H 1 2.608 0.013 . 1 . . . . . . . . 4466 1 790 . 1 1 101 101 ALA N N 15 122.560 0.002 . 1 . . . . . . . . 4466 1 791 . 1 1 101 101 ALA H H 1 7.793 0.002 . 1 . . . . . . . . 4466 1 792 . 1 1 101 101 ALA HA H 1 4.020 0.005 . 1 . . . . . . . . 4466 1 793 . 1 1 101 101 ALA HB1 H 1 1.597 0.005 . 1 . . . . . . . . 4466 1 794 . 1 1 101 101 ALA HB2 H 1 1.597 0.005 . 1 . . . . . . . . 4466 1 795 . 1 1 101 101 ALA HB3 H 1 1.597 0.005 . 1 . . . . . . . . 4466 1 796 . 1 1 102 102 ALA N N 15 118.269 0.002 . 1 . . . . . . . . 4466 1 797 . 1 1 102 102 ALA H H 1 7.658 0.002 . 1 . . . . . . . . 4466 1 798 . 1 1 102 102 ALA HA H 1 3.997 0.005 . 1 . . . . . . . . 4466 1 799 . 1 1 102 102 ALA HB1 H 1 1.551 0.005 . 1 . . . . . . . . 4466 1 800 . 1 1 102 102 ALA HB2 H 1 1.551 0.005 . 1 . . . . . . . . 4466 1 801 . 1 1 102 102 ALA HB3 H 1 1.551 0.005 . 1 . . . . . . . . 4466 1 802 . 1 1 103 103 LYS N N 15 118.055 0.002 . 1 . . . . . . . . 4466 1 803 . 1 1 103 103 LYS H H 1 8.270 0.002 . 1 . . . . . . . . 4466 1 804 . 1 1 103 103 LYS HA H 1 3.906 0.005 . 1 . . . . . . . . 4466 1 805 . 1 1 103 103 LYS HB2 H 1 1.917 0.001 . 2 . . . . . . . . 4466 1 806 . 1 1 103 103 LYS HB3 H 1 2.076 0.009 . 2 . . . . . . . . 4466 1 807 . 1 1 103 103 LYS HG2 H 1 1.453 0.022 . 2 . . . . . . . . 4466 1 808 . 1 1 103 103 LYS HG3 H 1 1.713 0.009 . 2 . . . . . . . . 4466 1 809 . 1 1 103 103 LYS HD2 H 1 1.638 0.005 . 1 . . . . . . . . 4466 1 810 . 1 1 103 103 LYS HD3 H 1 1.638 0.005 . 1 . . . . . . . . 4466 1 811 . 1 1 103 103 LYS HE2 H 1 2.806 0.005 . 1 . . . . . . . . 4466 1 812 . 1 1 103 103 LYS HE3 H 1 2.806 0.005 . 1 . . . . . . . . 4466 1 813 . 1 1 104 104 THR N N 15 104.913 0.002 . 1 . . . . . . . . 4466 1 814 . 1 1 104 104 THR H H 1 7.566 0.002 . 1 . . . . . . . . 4466 1 815 . 1 1 104 104 THR HA H 1 4.314 0.005 . 1 . . . . . . . . 4466 1 816 . 1 1 104 104 THR HB H 1 4.325 0.005 . 2 . . . . . . . . 4466 1 817 . 1 1 104 104 THR HG21 H 1 1.213 0.005 . 1 . . . . . . . . 4466 1 818 . 1 1 104 104 THR HG22 H 1 1.213 0.005 . 1 . . . . . . . . 4466 1 819 . 1 1 104 104 THR HG23 H 1 1.213 0.005 . 1 . . . . . . . . 4466 1 820 . 1 1 105 105 ALA N N 15 125.003 0.002 . 1 . . . . . . . . 4466 1 821 . 1 1 105 105 ALA H H 1 7.251 0.002 . 1 . . . . . . . . 4466 1 822 . 1 1 105 105 ALA HA H 1 4.111 0.005 . 1 . . . . . . . . 4466 1 823 . 1 1 105 105 ALA HB1 H 1 1.242 0.005 . 1 . . . . . . . . 4466 1 824 . 1 1 105 105 ALA HB2 H 1 1.242 0.005 . 1 . . . . . . . . 4466 1 825 . 1 1 105 105 ALA HB3 H 1 1.242 0.005 . 1 . . . . . . . . 4466 1 826 . 1 1 106 106 LYS N N 15 124.834 0.002 . 1 . . . . . . . . 4466 1 827 . 1 1 106 106 LYS H H 1 8.778 0.002 . 1 . . . . . . . . 4466 1 828 . 1 1 106 106 LYS HA H 1 4.308 0.005 . 1 . . . . . . . . 4466 1 829 . 1 1 106 106 LYS HB2 H 1 1.802 0.003 . 1 . . . . . . . . 4466 1 830 . 1 1 106 106 LYS HB3 H 1 1.802 0.003 . 1 . . . . . . . . 4466 1 831 . 1 1 106 106 LYS HG2 H 1 1.404 0.003 . 2 . . . . . . . . 4466 1 832 . 1 1 106 106 LYS HG3 H 1 1.558 0.028 . 2 . . . . . . . . 4466 1 833 . 1 1 106 106 LYS HD2 H 1 1.710 0.005 . 1 . . . . . . . . 4466 1 834 . 1 1 106 106 LYS HD3 H 1 1.710 0.005 . 1 . . . . . . . . 4466 1 835 . 1 1 106 106 LYS HE2 H 1 3.023 0.005 . 1 . . . . . . . . 4466 1 836 . 1 1 106 106 LYS HE3 H 1 3.023 0.005 . 1 . . . . . . . . 4466 1 837 . 1 1 107 107 MET N N 15 121.082 0.002 . 1 . . . . . . . . 4466 1 838 . 1 1 107 107 MET H H 1 8.190 0.002 . 1 . . . . . . . . 4466 1 839 . 1 1 107 107 MET HA H 1 4.767 0.005 . 1 . . . . . . . . 4466 1 840 . 1 1 107 107 MET HB2 H 1 2.293 0.003 . 2 . . . . . . . . 4466 1 841 . 1 1 107 107 MET HB3 H 1 2.583 0.003 . 2 . . . . . . . . 4466 1 842 . 1 1 107 107 MET HG2 H 1 2.087 0.003 . 1 . . . . . . . . 4466 1 843 . 1 1 107 107 MET HG3 H 1 2.087 0.003 . 1 . . . . . . . . 4466 1 844 . 1 1 108 108 PRO HB2 H 1 2.096 0.011 . 2 . . . . . . . . 4466 1 845 . 1 1 108 108 PRO HB3 H 1 2.267 0.003 . 2 . . . . . . . . 4466 1 846 . 1 1 109 109 LYS HA H 1 3.976 0.014 . 1 . . . . . . . . 4466 1 847 . 1 1 109 109 LYS HB2 H 1 1.794 0.005 . 2 . . . . . . . . 4466 1 848 . 1 1 109 109 LYS HB3 H 1 1.954 0.003 . 2 . . . . . . . . 4466 1 849 . 1 1 109 109 LYS HG2 H 1 1.771 0.001 . 2 . . . . . . . . 4466 1 850 . 1 1 109 109 LYS HG3 H 1 1.857 0.001 . 2 . . . . . . . . 4466 1 851 . 1 1 110 110 LYS N N 15 116.323 0.002 . 1 . . . . . . . . 4466 1 852 . 1 1 110 110 LYS H H 1 9.294 0.002 . 1 . . . . . . . . 4466 1 853 . 1 1 110 110 LYS HA H 1 4.145 0.005 . 1 . . . . . . . . 4466 1 854 . 1 1 110 110 LYS HB2 H 1 1.793 0.003 . 4 . . . . . . . . 4466 1 855 . 1 1 110 110 LYS HB3 H 1 1.793 0.003 . 4 . . . . . . . . 4466 1 856 . 1 1 110 110 LYS HG2 H 1 1.793 0.003 . 4 . . . . . . . . 4466 1 857 . 1 1 110 110 LYS HG3 H 1 1.793 0.003 . 4 . . . . . . . . 4466 1 858 . 1 1 110 110 LYS HD2 H 1 1.682 0.003 . 1 . . . . . . . . 4466 1 859 . 1 1 110 110 LYS HD3 H 1 1.682 0.003 . 1 . . . . . . . . 4466 1 860 . 1 1 111 111 ALA N N 15 118.760 0.002 . 1 . . . . . . . . 4466 1 861 . 1 1 111 111 ALA H H 1 6.937 0.002 . 1 . . . . . . . . 4466 1 862 . 1 1 111 111 ALA HA H 1 4.109 0.005 . 1 . . . . . . . . 4466 1 863 . 1 1 111 111 ALA HB1 H 1 1.414 0.005 . 1 . . . . . . . . 4466 1 864 . 1 1 111 111 ALA HB2 H 1 1.414 0.005 . 1 . . . . . . . . 4466 1 865 . 1 1 111 111 ALA HB3 H 1 1.414 0.005 . 1 . . . . . . . . 4466 1 866 . 1 1 112 112 ARG N N 15 120.182 0.002 . 1 . . . . . . . . 4466 1 867 . 1 1 112 112 ARG H H 1 8.449 0.002 . 1 . . . . . . . . 4466 1 868 . 1 1 112 112 ARG HA H 1 4.124 0.005 . 1 . . . . . . . . 4466 1 869 . 1 1 112 112 ARG HB2 H 1 2.190 0.003 . 1 . . . . . . . . 4466 1 870 . 1 1 112 112 ARG HB3 H 1 2.190 0.003 . 1 . . . . . . . . 4466 1 871 . 1 1 112 112 ARG HG2 H 1 1.711 0.003 . 2 . . . . . . . . 4466 1 872 . 1 1 113 113 GLU N N 15 118.556 0.002 . 1 . . . . . . . . 4466 1 873 . 1 1 113 113 GLU H H 1 8.183 0.002 . 1 . . . . . . . . 4466 1 874 . 1 1 113 113 GLU HA H 1 4.193 0.005 . 1 . . . . . . . . 4466 1 875 . 1 1 113 113 GLU HB2 H 1 2.108 0.024 . 2 . . . . . . . . 4466 1 876 . 1 1 113 113 GLU HB3 H 1 2.204 0.005 . 2 . . . . . . . . 4466 1 877 . 1 1 113 113 GLU HG2 H 1 2.280 0.003 . 2 . . . . . . . . 4466 1 878 . 1 1 113 113 GLU HG3 H 1 2.539 0.006 . 2 . . . . . . . . 4466 1 879 . 1 1 114 114 ARG N N 15 119.936 0.002 . 1 . . . . . . . . 4466 1 880 . 1 1 114 114 ARG H H 1 7.618 0.002 . 1 . . . . . . . . 4466 1 881 . 1 1 114 114 ARG HA H 1 4.237 0.005 . 1 . . . . . . . . 4466 1 882 . 1 1 114 114 ARG HB2 H 1 2.163 0.003 . 1 . . . . . . . . 4466 1 883 . 1 1 114 114 ARG HB3 H 1 2.163 0.003 . 1 . . . . . . . . 4466 1 884 . 1 1 114 114 ARG HG2 H 1 1.107 0.009 . 2 . . . . . . . . 4466 1 885 . 1 1 114 114 ARG HG3 H 1 1.869 0.006 . 2 . . . . . . . . 4466 1 886 . 1 1 115 115 MET N N 15 120.463 0.002 . 1 . . . . . . . . 4466 1 887 . 1 1 115 115 MET H H 1 9.240 0.002 . 1 . . . . . . . . 4466 1 888 . 1 1 115 115 MET HA H 1 4.552 0.005 . 1 . . . . . . . . 4466 1 889 . 1 1 115 115 MET HB2 H 1 2.108 0.003 . 1 . . . . . . . . 4466 1 890 . 1 1 115 115 MET HB3 H 1 2.108 0.003 . 1 . . . . . . . . 4466 1 891 . 1 1 115 115 MET HG2 H 1 2.383 0.014 . 2 . . . . . . . . 4466 1 892 . 1 1 115 115 MET HG3 H 1 2.582 0.007 . 2 . . . . . . . . 4466 1 893 . 1 1 115 115 MET HE1 H 1 1.967 0.026 . 1 . . . . . . . . 4466 1 894 . 1 1 115 115 MET HE2 H 1 1.967 0.026 . 1 . . . . . . . . 4466 1 895 . 1 1 115 115 MET HE3 H 1 1.967 0.026 . 1 . . . . . . . . 4466 1 896 . 1 1 116 116 ASP N N 15 120.300 0.002 . 1 . . . . . . . . 4466 1 897 . 1 1 116 116 ASP H H 1 8.735 0.002 . 1 . . . . . . . . 4466 1 898 . 1 1 116 116 ASP HA H 1 4.417 0.005 . 1 . . . . . . . . 4466 1 899 . 1 1 116 116 ASP HB2 H 1 2.923 0.001 . 2 . . . . . . . . 4466 1 900 . 1 1 116 116 ASP HB3 H 1 2.595 0.003 . 2 . . . . . . . . 4466 1 901 . 1 1 117 117 ALA N N 15 122.340 0.002 . 1 . . . . . . . . 4466 1 902 . 1 1 117 117 ALA H H 1 7.435 0.002 . 1 . . . . . . . . 4466 1 903 . 1 1 117 117 ALA HA H 1 4.228 0.005 . 1 . . . . . . . . 4466 1 904 . 1 1 117 117 ALA HB1 H 1 1.629 0.005 . 1 . . . . . . . . 4466 1 905 . 1 1 117 117 ALA HB2 H 1 1.629 0.005 . 1 . . . . . . . . 4466 1 906 . 1 1 117 117 ALA HB3 H 1 1.629 0.005 . 1 . . . . . . . . 4466 1 907 . 1 1 118 118 GLU N N 15 119.868 0.002 . 1 . . . . . . . . 4466 1 908 . 1 1 118 118 GLU H H 1 8.006 0.002 . 1 . . . . . . . . 4466 1 909 . 1 1 118 118 GLU HA H 1 4.152 0.005 . 1 . . . . . . . . 4466 1 910 . 1 1 118 118 GLU HB2 H 1 2.219 0.005 . 2 . . . . . . . . 4466 1 911 . 1 1 118 118 GLU HB3 H 1 2.506 0.012 . 2 . . . . . . . . 4466 1 912 . 1 1 118 118 GLU HG2 H 1 2.798 0.001 . 1 . . . . . . . . 4466 1 913 . 1 1 118 118 GLU HG3 H 1 2.798 0.001 . 1 . . . . . . . . 4466 1 914 . 1 1 119 119 LEU N N 15 118.857 0.002 . 1 . . . . . . . . 4466 1 915 . 1 1 119 119 LEU H H 1 8.973 0.002 . 1 . . . . . . . . 4466 1 916 . 1 1 119 119 LEU HA H 1 3.857 0.005 . 1 . . . . . . . . 4466 1 917 . 1 1 119 119 LEU HB2 H 1 1.937 0.012 . 2 . . . . . . . . 4466 1 918 . 1 1 119 119 LEU HB3 H 1 1.316 0.028 . 2 . . . . . . . . 4466 1 919 . 1 1 119 119 LEU HG H 1 1.796 0.005 . 1 . . . . . . . . 4466 1 920 . 1 1 119 119 LEU HD11 H 1 0.778 0.005 . 2 . . . . . . . . 4466 1 921 . 1 1 119 119 LEU HD12 H 1 0.778 0.005 . 2 . . . . . . . . 4466 1 922 . 1 1 119 119 LEU HD13 H 1 0.778 0.005 . 2 . . . . . . . . 4466 1 923 . 1 1 119 119 LEU HD21 H 1 0.836 0.005 . 2 . . . . . . . . 4466 1 924 . 1 1 119 119 LEU HD22 H 1 0.836 0.005 . 2 . . . . . . . . 4466 1 925 . 1 1 119 119 LEU HD23 H 1 0.836 0.005 . 2 . . . . . . . . 4466 1 926 . 1 1 120 120 ALA N N 15 119.944 0.002 . 1 . . . . . . . . 4466 1 927 . 1 1 120 120 ALA H H 1 7.282 0.002 . 1 . . . . . . . . 4466 1 928 . 1 1 120 120 ALA HA H 1 4.157 0.005 . 1 . . . . . . . . 4466 1 929 . 1 1 120 120 ALA HB1 H 1 1.467 0.005 . 1 . . . . . . . . 4466 1 930 . 1 1 120 120 ALA HB2 H 1 1.467 0.005 . 1 . . . . . . . . 4466 1 931 . 1 1 120 120 ALA HB3 H 1 1.467 0.005 . 1 . . . . . . . . 4466 1 932 . 1 1 121 121 GLN N N 15 114.581 0.002 . 1 . . . . . . . . 4466 1 933 . 1 1 121 121 GLN H H 1 7.431 0.002 . 1 . . . . . . . . 4466 1 934 . 1 1 121 121 GLN HA H 1 3.956 0.005 . 1 . . . . . . . . 4466 1 935 . 1 1 121 121 GLN HB2 H 1 1.458 0.003 . 1 . . . . . . . . 4466 1 936 . 1 1 121 121 GLN HB3 H 1 1.458 0.003 . 1 . . . . . . . . 4466 1 937 . 1 1 121 121 GLN HG2 H 1 2.065 0.004 . 1 . . . . . . . . 4466 1 938 . 1 1 121 121 GLN HG3 H 1 2.065 0.004 . 1 . . . . . . . . 4466 1 939 . 1 1 121 121 GLN HE21 H 1 7.194 0.005 . 2 . . . . . . . . 4466 1 940 . 1 1 121 121 GLN HE22 H 1 6.847 0.005 . 2 . . . . . . . . 4466 1 941 . 1 1 121 121 GLN NE2 N 15 111.873 0.002 . 1 . . . . . . . . 4466 1 942 . 1 1 122 122 VAL N N 15 120.257 0.002 . 1 . . . . . . . . 4466 1 943 . 1 1 122 122 VAL H H 1 7.025 0.002 . 1 . . . . . . . . 4466 1 944 . 1 1 122 122 VAL HA H 1 4.086 0.005 . 1 . . . . . . . . 4466 1 945 . 1 1 122 122 VAL HB H 1 2.143 0.005 . 1 . . . . . . . . 4466 1 946 . 1 1 122 122 VAL HG11 H 1 0.940 0.005 . 2 . . . . . . . . 4466 1 947 . 1 1 122 122 VAL HG12 H 1 0.940 0.005 . 2 . . . . . . . . 4466 1 948 . 1 1 122 122 VAL HG13 H 1 0.940 0.005 . 2 . . . . . . . . 4466 1 949 . 1 1 122 122 VAL HG21 H 1 1.137 0.005 . 2 . . . . . . . . 4466 1 950 . 1 1 122 122 VAL HG22 H 1 1.137 0.005 . 2 . . . . . . . . 4466 1 951 . 1 1 122 122 VAL HG23 H 1 1.137 0.005 . 2 . . . . . . . . 4466 1 952 . 1 1 123 123 ASN N N 15 131.138 0.002 . 1 . . . . . . . . 4466 1 953 . 1 1 123 123 ASN H H 1 8.421 0.002 . 1 . . . . . . . . 4466 1 954 . 1 1 123 123 ASN HA H 1 4.558 0.005 . 1 . . . . . . . . 4466 1 955 . 1 1 123 123 ASN HB2 H 1 2.813 0.004 . 2 . . . . . . . . 4466 1 956 . 1 1 123 123 ASN HB3 H 1 2.716 0.026 . 2 . . . . . . . . 4466 1 957 . 1 1 123 123 ASN HD21 H 1 7.394 0.001 . 2 . . . . . . . . 4466 1 958 . 1 1 123 123 ASN HD22 H 1 6.651 0.005 . 2 . . . . . . . . 4466 1 959 . 1 1 123 123 ASN ND2 N 15 111.352 0.002 . 1 . . . . . . . . 4466 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 444 4466 1 1 443 4466 1 1 442 4466 1 1 441 4466 1 1 440 4466 1 2 857 4466 1 2 856 4466 1 2 855 4466 1 2 854 4466 1 stop_ save_