data_7141 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7141 _Entry.Title ; SH2 domain of Human Csk, complex with Cbp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-06-02 _Entry.Accession_date 2006-06-02 _Entry.Last_release_date 2011-05-26 _Entry.Original_release_date 2011-05-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version production.3.0.2.8 _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 Dongsheng Liu . . . 7141 2 David Cowburn . . . 7141 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7141 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 196 7141 '15N chemical shifts' 96 7141 '1H chemical shifts' 96 7141 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 . . 2011-05-26 2006-06-02 original author . 7141 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 7140 Csk 7141 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7141 _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 'Domain interactions in protein tyrosine kinase Csk identified by segmental labeling NMR methods' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Dongsheng Liu . . . 7141 1 2 David Cowburn . . . 7141 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7141 _Assembly.ID 1 _Assembly.Name 'SH2 domain of human Csk with Cbp ligand' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SH2 of Csk' 1 $SH2_of_Csk . . yes native no no . 'SH2 domain' . 7141 1 2 Cbp 2 $entity_CBP . . yes native no no . 'Binding to SH2' . 7141 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH2_of_Csk _Entity.Sf_category entity _Entity.Sf_framecode SH2_of_Csk _Entity.Entry_ID 7141 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH2 _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 ; AGTKLSLMPWFHGKITREQA ERLLYPPETGLFLVRESTNY PGDYTLCVSCDGKVEHYRIM YHASKLSIDEEVYFENLMQL VEHYTSDADGLCTRLIKPKV MEGTVA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CBP _Entity.Nonpolymer_comp_label $chem_comp_CBP _Entity.Number_of_monomers 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 7140 . SH2 . . . . . 100.00 106 100.00 100.00 1.17e-72 . . . . 7141 1 2 no PDB 1K9A . "Crystal Structure Analysis Of Full-Length Carboxyl-Terminal Src Kinase At 2.5 A Resolution" . . . . . 100.00 450 98.11 100.00 6.79e-68 . . . . 7141 1 3 no PDB 3EAC . "Crystal Structure Of Sh2 Domain Of Human Csk (carboxyl-terminal Src Kinase), Oxidized Form" . . . . . 100.00 106 100.00 100.00 1.17e-72 . . . . 7141 1 4 no PDB 3EAZ . "Crystal Structure Of Sh2 Domain Of Human Csk (Carboxyl- Terminal Src Kinase), C122s Mutant" . . . . . 100.00 106 99.06 99.06 1.16e-71 . . . . 7141 1 5 no DBJ BAD97346 . "c-src tyrosine kinase variant [Homo sapiens]" . . . . . 100.00 449 100.00 100.00 4.78e-69 . . . . 7141 1 6 no DBJ BAE23297 . "unnamed protein product [Mus musculus]" . . . . . 100.00 450 98.11 100.00 6.04e-68 . . . . 7141 1 7 no DBJ BAE33565 . "unnamed protein product [Mus musculus]" . . . . . 100.00 450 98.11 100.00 6.51e-68 . . . . 7141 1 8 no DBJ BAE42047 . "unnamed protein product [Mus musculus]" . . . . . 100.00 450 98.11 100.00 6.51e-68 . . . . 7141 1 9 no DBJ BAF83220 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 450 99.06 99.06 1.88e-68 . . . . 7141 1 10 no EMBL CAA41484 . "protein-tyrosine kinase (CSK) [Rattus sp.]" . . . . . 100.00 450 98.11 100.00 6.79e-68 . . . . 7141 1 11 no EMBL CAA42556 . "c-src-kinase [Homo sapiens]" . . . . . 100.00 450 100.00 100.00 4.59e-69 . . . . 7141 1 12 no EMBL CAA42713 . "put. cytoplasmic tyrosine kinase [Homo sapiens]" . . . . . 100.00 450 100.00 100.00 4.59e-69 . . . . 7141 1 13 no EMBL CAB58562 . "protein tyrosine kinase [Homo sapiens]" . . . . . 100.00 450 100.00 100.00 4.59e-69 . . . . 7141 1 14 no EMBL CAG46758 . "CSK [Homo sapiens]" . . . . . 100.00 450 100.00 100.00 4.59e-69 . . . . 7141 1 15 no GB AAA18766 . "Csk [Mus musculus]" . . . . . 100.00 450 98.11 100.00 3.94e-68 . . . . 7141 1 16 no GB AAH18394 . "C-src tyrosine kinase [Mus musculus]" . . . . . 100.00 450 98.11 100.00 6.51e-68 . . . . 7141 1 17 no GB AAH52006 . "C-src tyrosine kinase [Mus musculus]" . . . . . 100.00 450 98.11 100.00 6.51e-68 . . . . 7141 1 18 no GB AAH98863 . "C-src tyrosine kinase [Rattus norvegicus]" . . . . . 100.00 450 98.11 100.00 6.79e-68 . . . . 7141 1 19 no GB AAI04848 . "C-src tyrosine kinase [Homo sapiens]" . . . . . 100.00 450 100.00 100.00 4.59e-69 . . . . 7141 1 20 no PRF 1709363A . "protein Tyr kinase CSK" . . . . . 100.00 450 98.11 100.00 6.79e-68 . . . . 7141 1 21 no REF NP_001025210 . "tyrosine-protein kinase CSK [Rattus norvegicus]" . . . . . 100.00 450 98.11 100.00 6.79e-68 . . . . 7141 1 22 no REF NP_001068865 . "tyrosine-protein kinase CSK [Bos taurus]" . . . . . 100.00 450 99.06 99.06 7.56e-68 . . . . 7141 1 23 no REF NP_001120662 . "tyrosine-protein kinase CSK [Homo sapiens]" . . . . . 100.00 450 100.00 100.00 4.59e-69 . . . . 7141 1 24 no REF NP_001177102 . "c-src tyrosine kinase [Sus scrofa]" . . . . . 100.00 450 98.11 99.06 2.45e-67 . . . . 7141 1 25 no REF NP_001248565 . "tyrosine-protein kinase CSK [Macaca mulatta]" . . . . . 100.00 450 100.00 100.00 4.30e-69 . . . . 7141 1 26 no SP P32577 . "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase [Rattus norvegicus]" . . . . . 100.00 450 98.11 100.00 6.79e-68 . . . . 7141 1 27 no SP P41240 . "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase; AltName: Full=Protein-tyrosine kinase CYL [Homo sapiens]" . . . . . 100.00 450 100.00 100.00 4.59e-69 . . . . 7141 1 28 no SP P41241 . "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase; AltName: Full=Protein-tyrosine kinase MPK-2; AltName: Fu" . . . . . 100.00 450 98.11 100.00 6.51e-68 . . . . 7141 1 29 no SP Q0VBZ0 . "RecName: Full=Tyrosine-protein kinase CSK; AltName: Full=C-Src kinase [Bos taurus]" . . . . . 100.00 450 99.06 99.06 7.56e-68 . . . . 7141 1 30 no TPG DAA17512 . "TPA: tyrosine-protein kinase CSK [Bos taurus]" . . . . . 100.00 450 99.06 99.06 7.56e-68 . . . . 7141 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 73 ALA . 7141 1 2 74 GLY . 7141 1 3 75 THR . 7141 1 4 76 LYS . 7141 1 5 77 LEU . 7141 1 6 78 SER . 7141 1 7 79 LEU . 7141 1 8 80 MET . 7141 1 9 81 PRO . 7141 1 10 82 TRP . 7141 1 11 83 PHE . 7141 1 12 84 HIS . 7141 1 13 85 GLY . 7141 1 14 86 LYS . 7141 1 15 87 ILE . 7141 1 16 88 THR . 7141 1 17 89 ARG . 7141 1 18 90 GLU . 7141 1 19 91 GLN . 7141 1 20 92 ALA . 7141 1 21 93 GLU . 7141 1 22 94 ARG . 7141 1 23 95 LEU . 7141 1 24 96 LEU . 7141 1 25 97 TYR . 7141 1 26 98 PRO . 7141 1 27 99 PRO . 7141 1 28 100 GLU . 7141 1 29 101 THR . 7141 1 30 102 GLY . 7141 1 31 103 LEU . 7141 1 32 104 PHE . 7141 1 33 105 LEU . 7141 1 34 106 VAL . 7141 1 35 107 ARG . 7141 1 36 108 GLU . 7141 1 37 109 SER . 7141 1 38 110 THR . 7141 1 39 111 ASN . 7141 1 40 112 TYR . 7141 1 41 113 PRO . 7141 1 42 114 GLY . 7141 1 43 115 ASP . 7141 1 44 116 TYR . 7141 1 45 117 THR . 7141 1 46 118 LEU . 7141 1 47 119 CYS . 7141 1 48 120 VAL . 7141 1 49 121 SER . 7141 1 50 122 CYS . 7141 1 51 123 ASP . 7141 1 52 124 GLY . 7141 1 53 125 LYS . 7141 1 54 126 VAL . 7141 1 55 127 GLU . 7141 1 56 128 HIS . 7141 1 57 129 TYR . 7141 1 58 130 ARG . 7141 1 59 131 ILE . 7141 1 60 132 MET . 7141 1 61 133 TYR . 7141 1 62 134 HIS . 7141 1 63 135 ALA . 7141 1 64 136 SER . 7141 1 65 137 LYS . 7141 1 66 138 LEU . 7141 1 67 139 SER . 7141 1 68 140 ILE . 7141 1 69 141 ASP . 7141 1 70 142 GLU . 7141 1 71 143 GLU . 7141 1 72 144 VAL . 7141 1 73 145 TYR . 7141 1 74 146 PHE . 7141 1 75 147 GLU . 7141 1 76 148 ASN . 7141 1 77 149 LEU . 7141 1 78 150 MET . 7141 1 79 151 GLN . 7141 1 80 152 LEU . 7141 1 81 153 VAL . 7141 1 82 154 GLU . 7141 1 83 155 HIS . 7141 1 84 156 TYR . 7141 1 85 157 THR . 7141 1 86 158 SER . 7141 1 87 159 ASP . 7141 1 88 160 ALA . 7141 1 89 161 ASP . 7141 1 90 162 GLY . 7141 1 91 163 LEU . 7141 1 92 164 CYS . 7141 1 93 165 THR . 7141 1 94 166 ARG . 7141 1 95 167 LEU . 7141 1 96 168 ILE . 7141 1 97 169 LYS . 7141 1 98 170 PRO . 7141 1 99 171 LYS . 7141 1 100 172 VAL . 7141 1 101 173 MET . 7141 1 102 174 GLU . 7141 1 103 175 GLY . 7141 1 104 176 THR . 7141 1 105 177 VAL . 7141 1 106 178 ALA . 7141 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 7141 1 . GLY 2 2 7141 1 . THR 3 3 7141 1 . LYS 4 4 7141 1 . LEU 5 5 7141 1 . SER 6 6 7141 1 . LEU 7 7 7141 1 . MET 8 8 7141 1 . PRO 9 9 7141 1 . TRP 10 10 7141 1 . PHE 11 11 7141 1 . HIS 12 12 7141 1 . GLY 13 13 7141 1 . LYS 14 14 7141 1 . ILE 15 15 7141 1 . THR 16 16 7141 1 . ARG 17 17 7141 1 . GLU 18 18 7141 1 . GLN 19 19 7141 1 . ALA 20 20 7141 1 . GLU 21 21 7141 1 . ARG 22 22 7141 1 . LEU 23 23 7141 1 . LEU 24 24 7141 1 . TYR 25 25 7141 1 . PRO 26 26 7141 1 . PRO 27 27 7141 1 . GLU 28 28 7141 1 . THR 29 29 7141 1 . GLY 30 30 7141 1 . LEU 31 31 7141 1 . PHE 32 32 7141 1 . LEU 33 33 7141 1 . VAL 34 34 7141 1 . ARG 35 35 7141 1 . GLU 36 36 7141 1 . SER 37 37 7141 1 . THR 38 38 7141 1 . ASN 39 39 7141 1 . TYR 40 40 7141 1 . PRO 41 41 7141 1 . GLY 42 42 7141 1 . ASP 43 43 7141 1 . TYR 44 44 7141 1 . THR 45 45 7141 1 . LEU 46 46 7141 1 . CYS 47 47 7141 1 . VAL 48 48 7141 1 . SER 49 49 7141 1 . CYS 50 50 7141 1 . ASP 51 51 7141 1 . GLY 52 52 7141 1 . LYS 53 53 7141 1 . VAL 54 54 7141 1 . GLU 55 55 7141 1 . HIS 56 56 7141 1 . TYR 57 57 7141 1 . ARG 58 58 7141 1 . ILE 59 59 7141 1 . MET 60 60 7141 1 . TYR 61 61 7141 1 . HIS 62 62 7141 1 . ALA 63 63 7141 1 . SER 64 64 7141 1 . LYS 65 65 7141 1 . LEU 66 66 7141 1 . SER 67 67 7141 1 . ILE 68 68 7141 1 . ASP 69 69 7141 1 . GLU 70 70 7141 1 . GLU 71 71 7141 1 . VAL 72 72 7141 1 . TYR 73 73 7141 1 . PHE 74 74 7141 1 . GLU 75 75 7141 1 . ASN 76 76 7141 1 . LEU 77 77 7141 1 . MET 78 78 7141 1 . GLN 79 79 7141 1 . LEU 80 80 7141 1 . VAL 81 81 7141 1 . GLU 82 82 7141 1 . HIS 83 83 7141 1 . TYR 84 84 7141 1 . THR 85 85 7141 1 . SER 86 86 7141 1 . ASP 87 87 7141 1 . ALA 88 88 7141 1 . ASP 89 89 7141 1 . GLY 90 90 7141 1 . LEU 91 91 7141 1 . CYS 92 92 7141 1 . THR 93 93 7141 1 . ARG 94 94 7141 1 . LEU 95 95 7141 1 . ILE 96 96 7141 1 . LYS 97 97 7141 1 . PRO 98 98 7141 1 . LYS 99 99 7141 1 . VAL 100 100 7141 1 . MET 101 101 7141 1 . GLU 102 102 7141 1 . GLY 103 103 7141 1 . THR 104 104 7141 1 . VAL 105 105 7141 1 . ALA 106 106 7141 1 stop_ save_ save_entity_CBP _Entity.Sf_category entity _Entity.Sf_framecode entity_CBP _Entity.Entry_ID 7141 _Entity.ID 2 _Entity.BMRB_code CBP _Entity.Name 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CBP _Entity.Nonpolymer_comp_label $chem_comp_CBP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 425.883 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE BMRB 7141 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE BMRB 7141 2 CBP 'Three letter code' 7141 2 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 1 CBP $chem_comp_CBP 7141 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CBP C10 7141 2 2 1 CBP C11 7141 2 3 1 CBP C15 7141 2 4 1 CBP C16 7141 2 5 1 CBP C17 7141 2 6 1 CBP C18 7141 2 7 1 CBP C19 7141 2 8 1 CBP C20 7141 2 9 1 CBP C22 7141 2 10 1 CBP C23 7141 2 11 1 CBP C24 7141 2 12 1 CBP C25 7141 2 13 1 CBP C26 7141 2 14 1 CBP C27 7141 2 15 1 CBP C3 7141 2 16 1 CBP C5 7141 2 17 1 CBP C6 7141 2 18 1 CBP C7 7141 2 19 1 CBP C8 7141 2 20 1 CBP CL28 7141 2 21 1 CBP H101 7141 2 22 1 CBP H102 7141 2 23 1 CBP H111 7141 2 24 1 CBP H112 7141 2 25 1 CBP H161 7141 2 26 1 CBP H171 7141 2 27 1 CBP H191 7141 2 28 1 CBP H201 7141 2 29 1 CBP H231 7141 2 30 1 CBP H241 7141 2 31 1 CBP H261 7141 2 32 1 CBP H271 7141 2 33 1 CBP HC51 7141 2 34 1 CBP HC52 7141 2 35 1 CBP HC71 7141 2 36 1 CBP HC72 7141 2 37 1 CBP HC81 7141 2 38 1 CBP HC82 7141 2 39 1 CBP HN21 7141 2 40 1 CBP HO1I 7141 2 41 1 CBP N2 7141 2 42 1 CBP O1 7141 2 43 1 CBP O13 7141 2 44 1 CBP O14 7141 2 45 1 CBP O21 7141 2 46 1 CBP O4 7141 2 47 1 CBP O9 7141 2 48 1 CBP S12 7141 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 7141 _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 $SH2_of_Csk . 9606 . no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7141 1 2 2 $entity_CBP . 9606 . no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7141 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 7141 _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 $SH2_of_Csk . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7141 1 2 2 $entity_CBP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7141 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CBP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CBP _Chem_comp.Entry_ID 7141 _Chem_comp.ID CBP _Chem_comp.Provenance PDB _Chem_comp.Name 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CBP _Chem_comp.PDB_code CBP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces 345 _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CBP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 28 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22) _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C19 H20 Cl N O6 S' _Chem_comp.Formula_weight 425.883 _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 1CXV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO SMILES 'OpenEye OEToolkits' 1.5.0 7141 CBP c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7141 CBP InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22) InChI InChI 1.03 7141 CBP ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2 SMILES CACTVS 3.341 7141 CBP ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2 SMILES_CANONICAL CACTVS 3.341 7141 CBP O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)C3(CC(=O)NO)CCOCC3 SMILES ACDLabs 10.04 7141 CBP QOPFTBAEAJQKSY-UHFFFAOYSA-N InChIKey InChI 1.03 7141 CBP 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 2-[4-[4-(4-chlorophenoxy)phenyl]sulfonyloxan-4-yl]-N-hydroxy-ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7141 CBP 2-(4-{[4-(4-chlorophenoxy)phenyl]sulfonyl}tetrahydro-2H-pyran-4-yl)-N-hydroxyacetamide 'SYSTEMATIC NAME' ACDLabs 10.04 7141 CBP 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 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 40.983 . -2.623 . 73.449 . -0.151 -4.182 3.048 1 . 7141 CBP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 39.635 . -2.463 . 73.084 . 0.429 -3.129 2.300 2 . 7141 CBP C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 38.705 . -3.239 . 73.789 . 0.363 -1.863 2.756 3 . 7141 CBP O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 38.807 . -4.415 . 73.599 . -0.193 -1.624 3.806 4 . 7141 CBP C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 37.559 . -2.584 . 74.560 . 0.982 -0.743 1.960 5 . 7141 CBP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 36.769 . -3.339 . 75.710 . 0.632 0.597 2.609 6 . 7141 CBP C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 35.224 . -2.992 . 75.729 . 1.124 0.609 4.061 7 . 7141 CBP C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 34.499 . -3.555 . 74.440 . 2.654 0.562 4.070 8 . 7141 CBP O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 34.673 . -5.006 . 74.314 . 3.176 1.711 3.406 9 . 7141 CBP C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 36.045 . -5.522 . 74.434 . 2.839 1.601 2.025 10 . 7141 CBP C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 36.821 . -4.926 . 75.661 . 1.325 1.733 1.848 11 . 7141 CBP S12 S12 S12 S12 . S . . N 0 . . . 1 no no . . . . 37.652 . -2.723 . 77.237 . -1.164 0.841 2.573 12 . 7141 CBP O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . 36.838 . -3.295 . 78.322 . -1.852 -0.245 3.176 13 . 7141 CBP O14 O14 O14 O14 . O . . N 0 . . . 1 no no . . . . 37.625 . -1.261 . 77.129 . -1.514 2.194 2.832 14 . 7141 CBP C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 39.298 . -3.248 . 77.584 . -1.560 0.656 0.866 15 . 7141 CBP C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 40.449 . -2.576 . 77.060 . -1.878 -0.591 0.363 16 . 7141 CBP C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 41.767 . -3.043 . 77.362 . -2.189 -0.739 -0.974 17 . 7141 CBP C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 41.946 . -4.210 . 78.199 . -2.182 0.365 -1.813 18 . 7141 CBP C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 40.781 . -4.905 . 78.741 . -1.863 1.616 -1.305 19 . 7141 CBP C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 39.488 . -4.416 . 78.428 . -1.557 1.760 0.033 20 . 7141 CBP O21 O21 O21 O21 . O . . N 0 . . . 1 no no . . . . 43.223 . -4.711 . 78.506 . -2.488 0.222 -3.129 21 . 7141 CBP C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 43.724 . -5.888 . 79.133 . -1.311 0.076 -3.792 22 . 7141 CBP C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 44.485 . -5.763 . 80.365 . -0.123 -0.025 -3.084 23 . 7141 CBP C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 44.990 . -6.958 . 80.988 . 1.072 -0.174 -3.760 24 . 7141 CBP C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . 44.734 . -8.253 . 80.386 . 1.084 -0.221 -5.143 25 . 7141 CBP C26 C26 C26 C26 . C . . N 0 . . . 1 yes no . . . . 43.984 . -8.364 . 79.175 . -0.099 -0.120 -5.851 26 . 7141 CBP C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . 43.476 . -7.189 . 78.541 . -1.297 0.022 -5.179 27 . 7141 CBP CL28 CL28 CL28 CL28 . CL . . N 0 . . . 0 no no . . . . 45.316 . -9.644 . 81.100 . 2.588 -0.409 -5.991 28 . 7141 CBP HO1I HO1I HO1I IHO1 . H . . N 0 . . . 0 no no . . . . 41.613 . -2.097 . 72.971 . 0.005 -4.997 2.552 29 . 7141 CBP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 39.347 . -1.818 . 72.347 . 0.875 -3.320 1.460 30 . 7141 CBP HC51 HC51 HC51 1HC5 . H . . N 0 . . . 0 no no . . . . 37.941 . -1.627 . 74.985 . 2.064 -0.866 1.940 31 . 7141 CBP HC52 HC52 HC52 2HC5 . H . . N 0 . . . 0 no no . . . . 36.810 . -2.227 . 73.814 . 0.595 -0.764 0.941 32 . 7141 CBP HC71 HC71 HC71 1HC7 . H . . N 0 . . . 0 no no . . . . 34.734 . -3.349 . 76.664 . 0.784 1.520 4.554 33 . 7141 CBP HC72 HC72 HC72 2HC7 . H . . N 0 . . . 0 no no . . . . 35.050 . -1.897 . 75.853 . 0.729 -0.260 4.587 34 . 7141 CBP HC81 HC81 HC81 1HC8 . H . . N 0 . . . 0 no no . . . . 33.421 . -3.270 . 74.421 . 3.009 0.545 5.100 35 . 7141 CBP HC82 HC82 HC82 2HC8 . H . . N 0 . . . 0 no no . . . . 34.833 . -3.023 . 73.519 . 2.991 -0.337 3.557 36 . 7141 CBP H101 H101 H101 1H10 . H . . N 0 . . . 0 no no . . . . 36.049 . -6.636 . 74.464 . 3.340 2.392 1.466 37 . 7141 CBP H102 H102 H102 2H10 . H . . N 0 . . . 0 no no . . . . 36.613 . -5.362 . 73.488 . 3.165 0.632 1.648 38 . 7141 CBP H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 37.874 . -5.292 . 75.683 . 1.074 1.669 0.789 39 . 7141 CBP H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 36.455 . -5.367 . 76.617 . 0.994 2.693 2.245 40 . 7141 CBP H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 40.319 . -1.689 . 76.417 . -1.883 -1.451 1.017 41 . 7141 CBP H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 42.639 . -2.506 . 76.952 . -2.437 -1.715 -1.366 42 . 7141 CBP H191 H191 H191 1H19 . H . . N 0 . . . 0 no no . . . . 40.877 . -5.795 . 79.384 . -1.857 2.478 -1.956 43 . 7141 CBP H201 H201 H201 1H20 . H . . N 0 . . . 0 no no . . . . 38.618 . -4.951 . 78.846 . -1.308 2.733 0.429 44 . 7141 CBP H231 H231 H231 1H23 . H . . N 0 . . . 0 no no . . . . 44.676 . -4.776 . 80.820 . -0.132 0.011 -2.005 45 . 7141 CBP H241 H241 H241 1H24 . H . . N 0 . . . 0 no no . . . . 45.570 . -6.881 . 81.922 . 1.997 -0.254 -3.209 46 . 7141 CBP H261 H261 H261 1H26 . H . . N 0 . . . 0 no no . . . . 43.797 . -9.355 . 78.730 . -0.088 -0.157 -6.931 47 . 7141 CBP H271 H271 H271 1H27 . H . . N 0 . . . 0 no no . . . . 42.899 . -7.285 . 77.605 . -2.221 0.102 -5.732 48 . 7141 CBP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 N2 no N 1 . 7141 CBP 2 . SING O1 HO1I no N 2 . 7141 CBP 3 . SING N2 C3 no N 3 . 7141 CBP 4 . SING N2 HN21 no N 4 . 7141 CBP 5 . DOUB C3 O4 no N 5 . 7141 CBP 6 . SING C3 C5 no N 6 . 7141 CBP 7 . SING C5 C6 no N 7 . 7141 CBP 8 . SING C5 HC51 no N 8 . 7141 CBP 9 . SING C5 HC52 no N 9 . 7141 CBP 10 . SING C6 C7 no N 10 . 7141 CBP 11 . SING C6 C11 no N 11 . 7141 CBP 12 . SING C6 S12 no N 12 . 7141 CBP 13 . SING C7 C8 no N 13 . 7141 CBP 14 . SING C7 HC71 no N 14 . 7141 CBP 15 . SING C7 HC72 no N 15 . 7141 CBP 16 . SING C8 O9 no N 16 . 7141 CBP 17 . SING C8 HC81 no N 17 . 7141 CBP 18 . SING C8 HC82 no N 18 . 7141 CBP 19 . SING O9 C10 no N 19 . 7141 CBP 20 . SING C10 C11 no N 20 . 7141 CBP 21 . SING C10 H101 no N 21 . 7141 CBP 22 . SING C10 H102 no N 22 . 7141 CBP 23 . SING C11 H111 no N 23 . 7141 CBP 24 . SING C11 H112 no N 24 . 7141 CBP 25 . DOUB S12 O13 no N 25 . 7141 CBP 26 . DOUB S12 O14 no N 26 . 7141 CBP 27 . SING S12 C15 no N 27 . 7141 CBP 28 . DOUB C15 C16 yes N 28 . 7141 CBP 29 . SING C15 C20 yes N 29 . 7141 CBP 30 . SING C16 C17 yes N 30 . 7141 CBP 31 . SING C16 H161 no N 31 . 7141 CBP 32 . DOUB C17 C18 yes N 32 . 7141 CBP 33 . SING C17 H171 no N 33 . 7141 CBP 34 . SING C18 C19 yes N 34 . 7141 CBP 35 . SING C18 O21 no N 35 . 7141 CBP 36 . DOUB C19 C20 yes N 36 . 7141 CBP 37 . SING C19 H191 no N 37 . 7141 CBP 38 . SING C20 H201 no N 38 . 7141 CBP 39 . SING O21 C22 no N 39 . 7141 CBP 40 . DOUB C22 C23 yes N 40 . 7141 CBP 41 . SING C22 C27 yes N 41 . 7141 CBP 42 . SING C23 C24 yes N 42 . 7141 CBP 43 . SING C23 H231 no N 43 . 7141 CBP 44 . DOUB C24 C25 yes N 44 . 7141 CBP 45 . SING C24 H241 no N 45 . 7141 CBP 46 . SING C25 C26 yes N 46 . 7141 CBP 47 . SING C25 CL28 no N 47 . 7141 CBP 48 . DOUB C26 C27 yes N 48 . 7141 CBP 49 . SING C26 H261 no N 49 . 7141 CBP 50 . SING C27 H271 no N 50 . 7141 CBP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7141 _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 SH2 . . . 1 $SH2_of_Csk . . 0.8 0.1 1.5 mM 0.1 . . . 7141 1 2 CBP . . . 2 $entity_CBP . . . . . . . . . . 7141 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7141 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 0.1 pH 7141 1 pressure 1 0.01 atm 7141 1 temperature 298 0.2 K 7141 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_spectrometer _NMR_spectrometer.Entry_ID 7141 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 7141 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 1H15N_HSQC_(example) no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 7141 1 2 HNCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 7141 1 3 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 7141 1 4 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 7141 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7141 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 7141 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 7141 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7141 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7141 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_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 . _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 1H15N_HSQC_(example) 1 $sample_1 isotropic 7141 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 5 5 LEU H H 1 8.252 0.02 . 1 . . . . 77 LEU H . 7141 1 2 . 1 1 5 5 LEU CA C 13 56.154 0.2 . 1 . . . . 77 LEU CA . 7141 1 3 . 1 1 5 5 LEU CB C 13 41.786 0.2 . 1 . . . . 77 LEU CB . 7141 1 4 . 1 1 5 5 LEU N N 15 123.629 0.1 . 1 . . . . 77 LEU N . 7141 1 5 . 1 1 6 6 SER H H 1 8.070 0.02 . 1 . . . . 78 SER H . 7141 1 6 . 1 1 6 6 SER CA C 13 59.100 0.2 . 1 . . . . 78 SER CA . 7141 1 7 . 1 1 6 6 SER CB C 13 63.384 0.2 . 1 . . . . 78 SER CB . 7141 1 8 . 1 1 6 6 SER N N 15 114.548 0.1 . 1 . . . . 78 SER N . 7141 1 9 . 1 1 7 7 LEU H H 1 7.885 0.02 . 1 . . . . 79 LEU H . 7141 1 10 . 1 1 7 7 LEU CA C 13 54.904 0.2 . 1 . . . . 79 LEU CA . 7141 1 11 . 1 1 7 7 LEU CB C 13 42.300 0.2 . 1 . . . . 79 LEU CB . 7141 1 12 . 1 1 7 7 LEU N N 15 122.114 0.1 . 1 . . . . 79 LEU N . 7141 1 13 . 1 1 8 8 MET H H 1 7.857 0.02 . 1 . . . . 80 MET H . 7141 1 14 . 1 1 8 8 MET CA C 13 51.994 0.2 . 1 . . . . 80 MET CA . 7141 1 15 . 1 1 8 8 MET CB C 13 32.955 0.2 . 1 . . . . 80 MET CB . 7141 1 16 . 1 1 8 8 MET N N 15 116.880 0.1 . 1 . . . . 80 MET N . 7141 1 17 . 1 1 9 9 PRO CA C 13 64.837 0.2 . 1 . . . . 81 PRO CA . 7141 1 18 . 1 1 9 9 PRO CB C 13 32.101 0.2 . 1 . . . . 81 PRO CB . 7141 1 19 . 1 1 10 10 TRP H H 1 5.618 0.02 . 1 . . . . 82 TRP H . 7141 1 20 . 1 1 10 10 TRP CA C 13 52.915 0.2 . 1 . . . . 82 TRP CA . 7141 1 21 . 1 1 10 10 TRP CB C 13 30.206 0.2 . 1 . . . . 82 TRP CB . 7141 1 22 . 1 1 10 10 TRP N N 15 108.635 0.1 . 1 . . . . 82 TRP N . 7141 1 23 . 1 1 11 11 PHE H H 1 7.841 0.02 . 1 . . . . 83 PHE H . 7141 1 24 . 1 1 11 11 PHE CA C 13 57.518 0.2 . 1 . . . . 83 PHE CA . 7141 1 25 . 1 1 11 11 PHE CB C 13 39.134 0.2 . 1 . . . . 83 PHE CB . 7141 1 26 . 1 1 11 11 PHE N N 15 124.254 0.1 . 1 . . . . 83 PHE N . 7141 1 27 . 1 1 12 12 HIS H H 1 8.786 0.02 . 1 . . . . 84 HIS H . 7141 1 28 . 1 1 12 12 HIS CA C 13 56.740 0.2 . 1 . . . . 84 HIS CA . 7141 1 29 . 1 1 12 12 HIS CB C 13 33.831 0.2 . 1 . . . . 84 HIS CB . 7141 1 30 . 1 1 12 12 HIS N N 15 125.553 0.1 . 1 . . . . 84 HIS N . 7141 1 31 . 1 1 13 13 GLY H H 1 5.187 0.02 . 1 . . . . 85 GLY H . 7141 1 32 . 1 1 13 13 GLY CA C 13 47.579 0.2 . 1 . . . . 85 GLY CA . 7141 1 33 . 1 1 13 13 GLY N N 15 102.990 0.1 . 1 . . . . 85 GLY N . 7141 1 34 . 1 1 14 14 LYS H H 1 8.893 0.02 . 1 . . . . 86 LYS H . 7141 1 35 . 1 1 14 14 LYS CA C 13 56.170 0.2 . 1 . . . . 86 LYS CA . 7141 1 36 . 1 1 14 14 LYS CB C 13 30.850 0.2 . 1 . . . . 86 LYS CB . 7141 1 37 . 1 1 14 14 LYS N N 15 129.506 0.1 . 1 . . . . 86 LYS N . 7141 1 38 . 1 1 15 15 ILE H H 1 7.082 0.02 . 1 . . . . 87 ILE H . 7141 1 39 . 1 1 15 15 ILE CA C 13 59.671 0.2 . 1 . . . . 87 ILE CA . 7141 1 40 . 1 1 15 15 ILE CB C 13 40.833 0.2 . 1 . . . . 87 ILE CB . 7141 1 41 . 1 1 15 15 ILE N N 15 116.508 0.1 . 1 . . . . 87 ILE N . 7141 1 42 . 1 1 16 16 THR H H 1 8.747 0.02 . 1 . . . . 88 THR H . 7141 1 43 . 1 1 16 16 THR CA C 13 61.186 0.2 . 1 . . . . 88 THR CA . 7141 1 44 . 1 1 16 16 THR CB C 13 71.860 0.2 . 1 . . . . 88 THR CB . 7141 1 45 . 1 1 16 16 THR N N 15 112.648 0.1 . 1 . . . . 88 THR N . 7141 1 46 . 1 1 17 17 ARG H H 1 9.250 0.02 . 1 . . . . 89 ARG H . 7141 1 47 . 1 1 17 17 ARG CA C 13 60.337 0.2 . 1 . . . . 89 ARG CA . 7141 1 48 . 1 1 17 17 ARG CB C 13 31.260 0.2 . 1 . . . . 89 ARG CB . 7141 1 49 . 1 1 17 17 ARG N N 15 122.060 0.1 . 1 . . . . 89 ARG N . 7141 1 50 . 1 1 18 18 GLU H H 1 8.642 0.02 . 1 . . . . 90 GLU H . 7141 1 51 . 1 1 18 18 GLU CA C 13 60.172 0.2 . 1 . . . . 90 GLU CA . 7141 1 52 . 1 1 18 18 GLU CB C 13 28.998 0.2 . 1 . . . . 90 GLU CB . 7141 1 53 . 1 1 18 18 GLU N N 15 117.884 0.1 . 1 . . . . 90 GLU N . 7141 1 54 . 1 1 19 19 GLN H H 1 8.017 0.02 . 1 . . . . 91 GLN H . 7141 1 55 . 1 1 19 19 GLN CA C 13 58.874 0.2 . 1 . . . . 91 GLN CA . 7141 1 56 . 1 1 19 19 GLN CB C 13 28.980 0.2 . 1 . . . . 91 GLN CB . 7141 1 57 . 1 1 19 19 GLN N N 15 119.850 0.1 . 1 . . . . 91 GLN N . 7141 1 58 . 1 1 20 20 ALA H H 1 8.442 0.02 . 1 . . . . 92 ALA H . 7141 1 59 . 1 1 20 20 ALA CA C 13 55.097 0.2 . 1 . . . . 92 ALA CA . 7141 1 60 . 1 1 20 20 ALA CB C 13 19.174 0.2 . 1 . . . . 92 ALA CB . 7141 1 61 . 1 1 20 20 ALA N N 15 120.923 0.1 . 1 . . . . 92 ALA N . 7141 1 62 . 1 1 21 21 GLU H H 1 8.113 0.02 . 1 . . . . 93 GLU H . 7141 1 63 . 1 1 21 21 GLU CA C 13 60.629 0.2 . 1 . . . . 93 GLU CA . 7141 1 64 . 1 1 21 21 GLU CB C 13 28.485 0.2 . 1 . . . . 93 GLU CB . 7141 1 65 . 1 1 21 21 GLU N N 15 113.985 0.1 . 1 . . . . 93 GLU N . 7141 1 66 . 1 1 22 22 ARG H H 1 7.601 0.02 . 1 . . . . 94 ARG H . 7141 1 67 . 1 1 22 22 ARG CA C 13 58.449 0.2 . 1 . . . . 94 ARG CA . 7141 1 68 . 1 1 22 22 ARG CB C 13 30.056 0.2 . 1 . . . . 94 ARG CB . 7141 1 69 . 1 1 22 22 ARG N N 15 117.898 0.1 . 1 . . . . 94 ARG N . 7141 1 70 . 1 1 23 23 LEU H H 1 7.748 0.02 . 1 . . . . 95 LEU H . 7141 1 71 . 1 1 23 23 LEU CA C 13 56.832 0.2 . 1 . . . . 95 LEU CA . 7141 1 72 . 1 1 23 23 LEU CB C 13 43.078 0.2 . 1 . . . . 95 LEU CB . 7141 1 73 . 1 1 23 23 LEU N N 15 118.683 0.1 . 1 . . . . 95 LEU N . 7141 1 74 . 1 1 24 24 LEU H H 1 7.123 0.02 . 1 . . . . 96 LEU H . 7141 1 75 . 1 1 24 24 LEU CA C 13 52.696 0.2 . 1 . . . . 96 LEU CA . 7141 1 76 . 1 1 24 24 LEU CB C 13 39.775 0.2 . 1 . . . . 96 LEU CB . 7141 1 77 . 1 1 24 24 LEU N N 15 120.539 0.1 . 1 . . . . 96 LEU N . 7141 1 78 . 1 1 25 25 TYR H H 1 7.334 0.02 . 1 . . . . 97 TYR H . 7141 1 79 . 1 1 25 25 TYR CA C 13 56.171 0.2 . 1 . . . . 97 TYR CA . 7141 1 80 . 1 1 25 25 TYR CB C 13 42.152 0.2 . 1 . . . . 97 TYR CB . 7141 1 81 . 1 1 25 25 TYR N N 15 120.138 0.1 . 1 . . . . 97 TYR N . 7141 1 82 . 1 1 27 27 PRO CA C 13 63.657 0.2 . 1 . . . . 99 PRO CA . 7141 1 83 . 1 1 27 27 PRO CB C 13 31.945 0.2 . 1 . . . . 99 PRO CB . 7141 1 84 . 1 1 28 28 GLU H H 1 7.198 0.02 . 1 . . . . 100 GLU H . 7141 1 85 . 1 1 28 28 GLU CA C 13 56.002 0.2 . 1 . . . . 100 GLU CA . 7141 1 86 . 1 1 28 28 GLU CB C 13 32.219 0.2 . 1 . . . . 100 GLU CB . 7141 1 87 . 1 1 28 28 GLU N N 15 122.616 0.1 . 1 . . . . 100 GLU N . 7141 1 88 . 1 1 29 29 THR H H 1 8.691 0.02 . 1 . . . . 101 THR H . 7141 1 89 . 1 1 29 29 THR CA C 13 65.533 0.2 . 1 . . . . 101 THR CA . 7141 1 90 . 1 1 29 29 THR CB C 13 68.940 0.2 . 1 . . . . 101 THR CB . 7141 1 91 . 1 1 29 29 THR N N 15 124.002 0.1 . 1 . . . . 101 THR N . 7141 1 92 . 1 1 30 30 GLY H H 1 9.355 0.02 . 1 . . . . 102 GLY H . 7141 1 93 . 1 1 30 30 GLY CA C 13 45.743 0.2 . 1 . . . . 102 GLY CA . 7141 1 94 . 1 1 30 30 GLY N N 15 113.856 0.1 . 1 . . . . 102 GLY N . 7141 1 95 . 1 1 31 31 LEU H H 1 8.148 0.02 . 1 . . . . 103 LEU H . 7141 1 96 . 1 1 31 31 LEU CA C 13 54.881 0.2 . 1 . . . . 103 LEU CA . 7141 1 97 . 1 1 31 31 LEU CB C 13 44.608 0.2 . 1 . . . . 103 LEU CB . 7141 1 98 . 1 1 31 31 LEU N N 15 127.245 0.1 . 1 . . . . 103 LEU N . 7141 1 99 . 1 1 32 32 PHE H H 1 8.381 0.02 . 1 . . . . 104 PHE H . 7141 1 100 . 1 1 32 32 PHE CA C 13 56.060 0.2 . 1 . . . . 104 PHE CA . 7141 1 101 . 1 1 32 32 PHE CB C 13 45.092 0.2 . 1 . . . . 104 PHE CB . 7141 1 102 . 1 1 32 32 PHE N N 15 122.854 0.1 . 1 . . . . 104 PHE N . 7141 1 103 . 1 1 33 33 LEU H H 1 9.179 0.02 . 1 . . . . 105 LEU H . 7141 1 104 . 1 1 33 33 LEU CA C 13 54.724 0.2 . 1 . . . . 105 LEU CA . 7141 1 105 . 1 1 33 33 LEU CB C 13 45.054 0.2 . 1 . . . . 105 LEU CB . 7141 1 106 . 1 1 33 33 LEU N N 15 113.624 0.1 . 1 . . . . 105 LEU N . 7141 1 107 . 1 1 34 34 VAL H H 1 9.450 0.02 . 1 . . . . 106 VAL H . 7141 1 108 . 1 1 34 34 VAL CA C 13 61.153 0.2 . 1 . . . . 106 VAL CA . 7141 1 109 . 1 1 34 34 VAL CB C 13 35.537 0.2 . 1 . . . . 106 VAL CB . 7141 1 110 . 1 1 34 34 VAL N N 15 119.713 0.1 . 1 . . . . 106 VAL N . 7141 1 111 . 1 1 35 35 ARG H H 1 9.317 0.02 . 1 . . . . 107 ARG H . 7141 1 112 . 1 1 35 35 ARG CA C 13 52.583 0.2 . 1 . . . . 107 ARG CA . 7141 1 113 . 1 1 35 35 ARG CB C 13 34.736 0.2 . 1 . . . . 107 ARG CB . 7141 1 114 . 1 1 35 35 ARG N N 15 122.714 0.1 . 1 . . . . 107 ARG N . 7141 1 115 . 1 1 36 36 GLU H H 1 8.396 0.02 . 1 . . . . 108 GLU H . 7141 1 116 . 1 1 36 36 GLU CA C 13 58.001 0.2 . 1 . . . . 108 GLU CA . 7141 1 117 . 1 1 36 36 GLU CB C 13 30.647 0.2 . 1 . . . . 108 GLU CB . 7141 1 118 . 1 1 36 36 GLU N N 15 121.298 0.1 . 1 . . . . 108 GLU N . 7141 1 119 . 1 1 37 37 SER H H 1 8.202 0.02 . 1 . . . . 109 SER H . 7141 1 120 . 1 1 37 37 SER CA C 13 58.184 0.2 . 1 . . . . 109 SER CA . 7141 1 121 . 1 1 37 37 SER CB C 13 63.672 0.2 . 1 . . . . 109 SER CB . 7141 1 122 . 1 1 37 37 SER N N 15 118.249 0.1 . 1 . . . . 109 SER N . 7141 1 123 . 1 1 38 38 THR H H 1 8.471 0.02 . 1 . . . . 110 THR H . 7141 1 124 . 1 1 38 38 THR CA C 13 66.035 0.2 . 1 . . . . 110 THR CA . 7141 1 125 . 1 1 38 38 THR CB C 13 69.192 0.2 . 1 . . . . 110 THR CB . 7141 1 126 . 1 1 38 38 THR N N 15 124.335 0.1 . 1 . . . . 110 THR N . 7141 1 127 . 1 1 39 39 ASN H H 1 10.585 0.02 . 1 . . . . 111 ASN H . 7141 1 128 . 1 1 39 39 ASN CA C 13 56.584 0.2 . 1 . . . . 111 ASN CA . 7141 1 129 . 1 1 39 39 ASN CB C 13 39.539 0.2 . 1 . . . . 111 ASN CB . 7141 1 130 . 1 1 39 39 ASN N N 15 122.449 0.1 . 1 . . . . 111 ASN N . 7141 1 131 . 1 1 40 40 TYR H H 1 8.849 0.02 . 1 . . . . 112 TYR H . 7141 1 132 . 1 1 40 40 TYR CA C 13 56.252 0.2 . 1 . . . . 112 TYR CA . 7141 1 133 . 1 1 40 40 TYR CB C 13 32.670 0.2 . 1 . . . . 112 TYR CB . 7141 1 134 . 1 1 40 40 TYR N N 15 126.245 0.1 . 1 . . . . 112 TYR N . 7141 1 135 . 1 1 41 41 PRO CA C 13 64.236 0.2 . 1 . . . . 113 PRO CA . 7141 1 136 . 1 1 41 41 PRO CB C 13 31.482 0.2 . 1 . . . . 113 PRO CB . 7141 1 137 . 1 1 42 42 GLY H H 1 8.936 0.02 . 1 . . . . 114 GLY H . 7141 1 138 . 1 1 42 42 GLY CA C 13 45.592 0.2 . 1 . . . . 114 GLY CA . 7141 1 139 . 1 1 42 42 GLY N N 15 116.114 0.1 . 1 . . . . 114 GLY N . 7141 1 140 . 1 1 43 43 ASP H H 1 8.049 0.02 . 1 . . . . 115 ASP H . 7141 1 141 . 1 1 43 43 ASP CA C 13 53.544 0.2 . 1 . . . . 115 ASP CA . 7141 1 142 . 1 1 43 43 ASP CB C 13 41.950 0.2 . 1 . . . . 115 ASP CB . 7141 1 143 . 1 1 43 43 ASP N N 15 119.328 0.1 . 1 . . . . 115 ASP N . 7141 1 144 . 1 1 44 44 TYR H H 1 8.709 0.02 . 1 . . . . 116 TYR H . 7141 1 145 . 1 1 44 44 TYR CA C 13 56.871 0.2 . 1 . . . . 116 TYR CA . 7141 1 146 . 1 1 44 44 TYR CB C 13 43.000 0.2 . 1 . . . . 116 TYR CB . 7141 1 147 . 1 1 44 44 TYR N N 15 117.328 0.1 . 1 . . . . 116 TYR N . 7141 1 148 . 1 1 45 45 THR H H 1 9.725 0.02 . 1 . . . . 117 THR H . 7141 1 149 . 1 1 45 45 THR CA C 13 62.070 0.2 . 1 . . . . 117 THR CA . 7141 1 150 . 1 1 45 45 THR CB C 13 70.820 0.2 . 1 . . . . 117 THR CB . 7141 1 151 . 1 1 45 45 THR N N 15 117.510 0.1 . 1 . . . . 117 THR N . 7141 1 152 . 1 1 46 46 LEU H H 1 9.641 0.02 . 1 . . . . 118 LEU H . 7141 1 153 . 1 1 46 46 LEU CA C 13 53.820 0.2 . 1 . . . . 118 LEU CA . 7141 1 154 . 1 1 46 46 LEU CB C 13 44.316 0.2 . 1 . . . . 118 LEU CB . 7141 1 155 . 1 1 46 46 LEU N N 15 129.513 0.1 . 1 . . . . 118 LEU N . 7141 1 156 . 1 1 47 47 CYS H H 1 9.276 0.02 . 1 . . . . 119 CYS H . 7141 1 157 . 1 1 47 47 CYS CA C 13 56.588 0.2 . 1 . . . . 119 CYS CA . 7141 1 158 . 1 1 47 47 CYS CB C 13 29.253 0.2 . 1 . . . . 119 CYS CB . 7141 1 159 . 1 1 47 47 CYS N N 15 127.927 0.1 . 1 . . . . 119 CYS N . 7141 1 160 . 1 1 48 48 VAL H H 1 9.038 0.02 . 1 . . . . 120 VAL H . 7141 1 161 . 1 1 48 48 VAL CA C 13 59.078 0.2 . 1 . . . . 120 VAL CA . 7141 1 162 . 1 1 48 48 VAL CB C 13 36.068 0.2 . 1 . . . . 120 VAL CB . 7141 1 163 . 1 1 48 48 VAL N N 15 122.210 0.1 . 1 . . . . 120 VAL N . 7141 1 164 . 1 1 49 49 SER H H 1 8.936 0.02 . 1 . . . . 121 SER H . 7141 1 165 . 1 1 49 49 SER CA C 13 57.349 0.2 . 1 . . . . 121 SER CA . 7141 1 166 . 1 1 49 49 SER CB C 13 64.403 0.2 . 1 . . . . 121 SER CB . 7141 1 167 . 1 1 49 49 SER N N 15 121.424 0.1 . 1 . . . . 121 SER N . 7141 1 168 . 1 1 50 50 CYS H H 1 9.466 0.02 . 1 . . . . 122 CYS H . 7141 1 169 . 1 1 50 50 CYS CA C 13 60.800 0.2 . 1 . . . . 122 CYS CA . 7141 1 170 . 1 1 50 50 CYS CB C 13 29.218 0.2 . 1 . . . . 122 CYS CB . 7141 1 171 . 1 1 50 50 CYS N N 15 129.472 0.1 . 1 . . . . 122 CYS N . 7141 1 172 . 1 1 51 51 ASP H H 1 9.051 0.02 . 1 . . . . 123 ASP H . 7141 1 173 . 1 1 51 51 ASP CA C 13 55.962 0.2 . 1 . . . . 123 ASP CA . 7141 1 174 . 1 1 51 51 ASP CB C 13 39.969 0.2 . 1 . . . . 123 ASP CB . 7141 1 175 . 1 1 51 51 ASP N N 15 130.734 0.1 . 1 . . . . 123 ASP N . 7141 1 176 . 1 1 52 52 GLY H H 1 9.135 0.02 . 1 . . . . 124 GLY H . 7141 1 177 . 1 1 52 52 GLY CA C 13 45.497 0.2 . 1 . . . . 124 GLY CA . 7141 1 178 . 1 1 52 52 GLY N N 15 103.727 0.1 . 1 . . . . 124 GLY N . 7141 1 179 . 1 1 53 53 LYS H H 1 7.872 0.02 . 1 . . . . 125 LYS H . 7141 1 180 . 1 1 53 53 LYS CA C 13 54.294 0.2 . 1 . . . . 125 LYS CA . 7141 1 181 . 1 1 53 53 LYS CB C 13 35.248 0.2 . 1 . . . . 125 LYS CB . 7141 1 182 . 1 1 53 53 LYS N N 15 120.882 0.1 . 1 . . . . 125 LYS N . 7141 1 183 . 1 1 54 54 VAL H H 1 8.304 0.02 . 1 . . . . 126 VAL H . 7141 1 184 . 1 1 54 54 VAL CA C 13 62.072 0.2 . 1 . . . . 126 VAL CA . 7141 1 185 . 1 1 54 54 VAL CB C 13 33.009 0.2 . 1 . . . . 126 VAL CB . 7141 1 186 . 1 1 54 54 VAL N N 15 119.918 0.1 . 1 . . . . 126 VAL N . 7141 1 187 . 1 1 55 55 GLU H H 1 8.925 0.02 . 1 . . . . 127 GLU H . 7141 1 188 . 1 1 55 55 GLU CA C 13 54.875 0.2 . 1 . . . . 127 GLU CA . 7141 1 189 . 1 1 55 55 GLU CB C 13 30.830 0.2 . 1 . . . . 127 GLU CB . 7141 1 190 . 1 1 55 55 GLU N N 15 127.983 0.1 . 1 . . . . 127 GLU N . 7141 1 191 . 1 1 56 56 HIS H H 1 8.073 0.02 . 1 . . . . 128 HIS H . 7141 1 192 . 1 1 56 56 HIS CA C 13 55.055 0.2 . 1 . . . . 128 HIS CA . 7141 1 193 . 1 1 56 56 HIS CB C 13 33.400 0.2 . 1 . . . . 128 HIS CB . 7141 1 194 . 1 1 56 56 HIS N N 15 121.610 0.1 . 1 . . . . 128 HIS N . 7141 1 195 . 1 1 57 57 TYR H H 1 10.012 0.02 . 1 . . . . 129 TYR H . 7141 1 196 . 1 1 57 57 TYR CA C 13 57.123 0.2 . 1 . . . . 129 TYR CA . 7141 1 197 . 1 1 57 57 TYR CB C 13 40.779 0.2 . 1 . . . . 129 TYR CB . 7141 1 198 . 1 1 57 57 TYR N N 15 122.443 0.1 . 1 . . . . 129 TYR N . 7141 1 199 . 1 1 58 58 ARG H H 1 9.428 0.02 . 1 . . . . 130 ARG H . 7141 1 200 . 1 1 58 58 ARG CA C 13 57.237 0.2 . 1 . . . . 130 ARG CA . 7141 1 201 . 1 1 58 58 ARG CB C 13 30.705 0.2 . 1 . . . . 130 ARG CB . 7141 1 202 . 1 1 58 58 ARG N N 15 125.985 0.1 . 1 . . . . 130 ARG N . 7141 1 203 . 1 1 59 59 ILE H H 1 9.433 0.02 . 1 . . . . 131 ILE H . 7141 1 204 . 1 1 59 59 ILE CA C 13 60.594 0.2 . 1 . . . . 131 ILE CA . 7141 1 205 . 1 1 59 59 ILE CB C 13 37.998 0.2 . 1 . . . . 131 ILE CB . 7141 1 206 . 1 1 59 59 ILE N N 15 127.919 0.1 . 1 . . . . 131 ILE N . 7141 1 207 . 1 1 60 60 MET H H 1 8.621 0.02 . 1 . . . . 132 MET H . 7141 1 208 . 1 1 60 60 MET CA C 13 56.548 0.2 . 1 . . . . 132 MET CA . 7141 1 209 . 1 1 60 60 MET CB C 13 33.988 0.2 . 1 . . . . 132 MET CB . 7141 1 210 . 1 1 60 60 MET N N 15 125.903 0.1 . 1 . . . . 132 MET N . 7141 1 211 . 1 1 61 61 TYR H H 1 8.915 0.02 . 1 . . . . 133 TYR H . 7141 1 212 . 1 1 61 61 TYR CA C 13 56.657 0.2 . 1 . . . . 133 TYR CA . 7141 1 213 . 1 1 61 61 TYR CB C 13 39.355 0.2 . 1 . . . . 133 TYR CB . 7141 1 214 . 1 1 61 61 TYR N N 15 126.026 0.1 . 1 . . . . 133 TYR N . 7141 1 215 . 1 1 62 62 HIS H H 1 7.974 0.02 . 1 . . . . 134 HIS H . 7141 1 216 . 1 1 62 62 HIS CA C 13 55.287 0.2 . 1 . . . . 134 HIS CA . 7141 1 217 . 1 1 62 62 HIS CB C 13 37.483 0.2 . 1 . . . . 134 HIS CB . 7141 1 218 . 1 1 62 62 HIS N N 15 118.332 0.1 . 1 . . . . 134 HIS N . 7141 1 219 . 1 1 63 63 ALA CA C 13 53.446 0.2 . 1 . . . . 135 ALA CA . 7141 1 220 . 1 1 63 63 ALA CB C 13 16.506 0.2 . 1 . . . . 135 ALA CB . 7141 1 221 . 1 1 64 64 SER H H 1 7.991 0.02 . 1 . . . . 136 SER H . 7141 1 222 . 1 1 64 64 SER CA C 13 60.531 0.2 . 1 . . . . 136 SER CA . 7141 1 223 . 1 1 64 64 SER CB C 13 62.932 0.2 . 1 . . . . 136 SER CB . 7141 1 224 . 1 1 64 64 SER N N 15 106.319 0.1 . 1 . . . . 136 SER N . 7141 1 225 . 1 1 65 65 LYS H H 1 7.911 0.02 . 1 . . . . 137 LYS H . 7141 1 226 . 1 1 65 65 LYS CA C 13 54.666 0.2 . 1 . . . . 137 LYS CA . 7141 1 227 . 1 1 65 65 LYS CB C 13 36.907 0.2 . 1 . . . . 137 LYS CB . 7141 1 228 . 1 1 65 65 LYS N N 15 120.462 0.1 . 1 . . . . 137 LYS N . 7141 1 229 . 1 1 66 66 LEU H H 1 9.038 0.02 . 1 . . . . 138 LEU H . 7141 1 230 . 1 1 66 66 LEU CA C 13 53.544 0.2 . 1 . . . . 138 LEU CA . 7141 1 231 . 1 1 66 66 LEU CB C 13 46.206 0.2 . 1 . . . . 138 LEU CB . 7141 1 232 . 1 1 66 66 LEU N N 15 119.205 0.1 . 1 . . . . 138 LEU N . 7141 1 233 . 1 1 67 67 SER H H 1 8.519 0.02 . 1 . . . . 139 SER H . 7141 1 234 . 1 1 67 67 SER CA C 13 59.205 0.2 . 1 . . . . 139 SER CA . 7141 1 235 . 1 1 67 67 SER CB C 13 67.289 0.2 . 1 . . . . 139 SER CB . 7141 1 236 . 1 1 67 67 SER N N 15 112.133 0.1 . 1 . . . . 139 SER N . 7141 1 237 . 1 1 68 68 ILE H H 1 9.795 0.02 . 1 . . . . 140 ILE H . 7141 1 238 . 1 1 68 68 ILE CA C 13 62.462 0.2 . 1 . . . . 140 ILE CA . 7141 1 239 . 1 1 68 68 ILE CB C 13 39.781 0.2 . 1 . . . . 140 ILE CB . 7141 1 240 . 1 1 68 68 ILE N N 15 125.136 0.1 . 1 . . . . 140 ILE N . 7141 1 241 . 1 1 69 69 ASP H H 1 8.185 0.02 . 1 . . . . 141 ASP H . 7141 1 242 . 1 1 69 69 ASP CA C 13 53.459 0.2 . 1 . . . . 141 ASP CA . 7141 1 243 . 1 1 69 69 ASP CB C 13 42.099 0.2 . 1 . . . . 141 ASP CB . 7141 1 244 . 1 1 69 69 ASP N N 15 118.613 0.1 . 1 . . . . 141 ASP N . 7141 1 245 . 1 1 70 70 GLU H H 1 8.514 0.02 . 1 . . . . 142 GLU H . 7141 1 246 . 1 1 70 70 GLU CA C 13 59.027 0.2 . 1 . . . . 142 GLU CA . 7141 1 247 . 1 1 70 70 GLU CB C 13 27.834 0.2 . 1 . . . . 142 GLU CB . 7141 1 248 . 1 1 70 70 GLU N N 15 114.294 0.1 . 1 . . . . 142 GLU N . 7141 1 249 . 1 1 71 71 GLU H H 1 8.514 0.02 . 1 . . . . 143 GLU H . 7141 1 250 . 1 1 71 71 GLU CA C 13 57.514 0.2 . 1 . . . . 143 GLU CA . 7141 1 251 . 1 1 71 71 GLU CB C 13 32.406 0.2 . 1 . . . . 143 GLU CB . 7141 1 252 . 1 1 71 71 GLU N N 15 118.524 0.1 . 1 . . . . 143 GLU N . 7141 1 253 . 1 1 72 72 VAL H H 1 9.644 0.02 . 1 . . . . 144 VAL H . 7141 1 254 . 1 1 72 72 VAL CA C 13 61.090 0.2 . 1 . . . . 144 VAL CA . 7141 1 255 . 1 1 72 72 VAL CB C 13 32.821 0.2 . 1 . . . . 144 VAL CB . 7141 1 256 . 1 1 72 72 VAL N N 15 123.438 0.1 . 1 . . . . 144 VAL N . 7141 1 257 . 1 1 73 73 TYR H H 1 8.265 0.02 . 1 . . . . 145 TYR H . 7141 1 258 . 1 1 73 73 TYR CA C 13 56.295 0.2 . 1 . . . . 145 TYR CA . 7141 1 259 . 1 1 73 73 TYR CB C 13 42.231 0.2 . 1 . . . . 145 TYR CB . 7141 1 260 . 1 1 73 73 TYR N N 15 126.694 0.1 . 1 . . . . 145 TYR N . 7141 1 261 . 1 1 74 74 PHE H H 1 9.345 0.02 . 1 . . . . 146 PHE H . 7141 1 262 . 1 1 74 74 PHE CA C 13 56.413 0.2 . 1 . . . . 146 PHE CA . 7141 1 263 . 1 1 74 74 PHE CB C 13 43.985 0.2 . 1 . . . . 146 PHE CB . 7141 1 264 . 1 1 74 74 PHE N N 15 117.502 0.1 . 1 . . . . 146 PHE N . 7141 1 265 . 1 1 75 75 GLU H H 1 8.987 0.02 . 1 . . . . 147 GLU H . 7141 1 266 . 1 1 75 75 GLU CA C 13 58.260 0.2 . 1 . . . . 147 GLU CA . 7141 1 267 . 1 1 75 75 GLU CB C 13 31.113 0.2 . 1 . . . . 147 GLU CB . 7141 1 268 . 1 1 75 75 GLU N N 15 118.805 0.1 . 1 . . . . 147 GLU N . 7141 1 269 . 1 1 76 76 ASN H H 1 7.568 0.02 . 1 . . . . 148 ASN H . 7141 1 270 . 1 1 76 76 ASN CA C 13 52.266 0.2 . 1 . . . . 148 ASN CA . 7141 1 271 . 1 1 76 76 ASN CB C 13 40.451 0.2 . 1 . . . . 148 ASN CB . 7141 1 272 . 1 1 76 76 ASN N N 15 108.513 0.1 . 1 . . . . 148 ASN N . 7141 1 273 . 1 1 77 77 LEU H H 1 9.042 0.02 . 1 . . . . 149 LEU H . 7141 1 274 . 1 1 77 77 LEU CA C 13 57.335 0.2 . 1 . . . . 149 LEU CA . 7141 1 275 . 1 1 77 77 LEU CB C 13 43.702 0.2 . 1 . . . . 149 LEU CB . 7141 1 276 . 1 1 77 77 LEU N N 15 118.057 0.1 . 1 . . . . 149 LEU N . 7141 1 277 . 1 1 78 78 MET H H 1 8.304 0.02 . 1 . . . . 150 MET H . 7141 1 278 . 1 1 78 78 MET CA C 13 60.646 0.2 . 1 . . . . 150 MET CA . 7141 1 279 . 1 1 78 78 MET CB C 13 31.104 0.2 . 1 . . . . 150 MET CB . 7141 1 280 . 1 1 78 78 MET N N 15 119.382 0.1 . 1 . . . . 150 MET N . 7141 1 281 . 1 1 79 79 GLN H H 1 8.343 0.02 . 1 . . . . 151 GLN H . 7141 1 282 . 1 1 79 79 GLN CA C 13 58.464 0.2 . 1 . . . . 151 GLN CA . 7141 1 283 . 1 1 79 79 GLN CB C 13 29.728 0.2 . 1 . . . . 151 GLN CB . 7141 1 284 . 1 1 79 79 GLN N N 15 118.776 0.1 . 1 . . . . 151 GLN N . 7141 1 285 . 1 1 80 80 LEU H H 1 6.771 0.02 . 1 . . . . 152 LEU H . 7141 1 286 . 1 1 80 80 LEU CA C 13 58.861 0.2 . 1 . . . . 152 LEU CA . 7141 1 287 . 1 1 80 80 LEU CB C 13 41.777 0.2 . 1 . . . . 152 LEU CB . 7141 1 288 . 1 1 80 80 LEU N N 15 121.766 0.1 . 1 . . . . 152 LEU N . 7141 1 289 . 1 1 81 81 VAL H H 1 8.027 0.02 . 1 . . . . 153 VAL H . 7141 1 290 . 1 1 81 81 VAL CA C 13 66.983 0.2 . 1 . . . . 153 VAL CA . 7141 1 291 . 1 1 81 81 VAL CB C 13 31.468 0.2 . 1 . . . . 153 VAL CB . 7141 1 292 . 1 1 81 81 VAL N N 15 120.123 0.1 . 1 . . . . 153 VAL N . 7141 1 293 . 1 1 82 82 GLU H H 1 8.233 0.02 . 1 . . . . 154 GLU H . 7141 1 294 . 1 1 82 82 GLU CA C 13 59.925 0.2 . 1 . . . . 154 GLU CA . 7141 1 295 . 1 1 82 82 GLU CB C 13 29.505 0.2 . 1 . . . . 154 GLU CB . 7141 1 296 . 1 1 82 82 GLU N N 15 121.281 0.1 . 1 . . . . 154 GLU N . 7141 1 297 . 1 1 83 83 HIS H H 1 7.756 0.02 . 1 . . . . 155 HIS H . 7141 1 298 . 1 1 83 83 HIS CA C 13 60.600 0.2 . 1 . . . . 155 HIS CA . 7141 1 299 . 1 1 83 83 HIS CB C 13 30.460 0.2 . 1 . . . . 155 HIS CB . 7141 1 300 . 1 1 83 83 HIS N N 15 119.397 0.1 . 1 . . . . 155 HIS N . 7141 1 301 . 1 1 84 84 TYR H H 1 7.492 0.02 . 1 . . . . 156 TYR H . 7141 1 302 . 1 1 84 84 TYR CA C 13 60.375 0.2 . 1 . . . . 156 TYR CA . 7141 1 303 . 1 1 84 84 TYR CB C 13 37.705 0.2 . 1 . . . . 156 TYR CB . 7141 1 304 . 1 1 84 84 TYR N N 15 115.680 0.1 . 1 . . . . 156 TYR N . 7141 1 305 . 1 1 85 85 THR H H 1 7.582 0.02 . 1 . . . . 157 THR H . 7141 1 306 . 1 1 85 85 THR CA C 13 64.335 0.2 . 1 . . . . 157 THR CA . 7141 1 307 . 1 1 85 85 THR CB C 13 69.409 0.2 . 1 . . . . 157 THR CB . 7141 1 308 . 1 1 85 85 THR N N 15 115.796 0.1 . 1 . . . . 157 THR N . 7141 1 309 . 1 1 86 86 SER H H 1 7.122 0.02 . 1 . . . . 158 SER H . 7141 1 310 . 1 1 86 86 SER CA C 13 60.672 0.2 . 1 . . . . 158 SER CA . 7141 1 311 . 1 1 86 86 SER CB C 13 63.638 0.2 . 1 . . . . 158 SER CB . 7141 1 312 . 1 1 86 86 SER N N 15 116.513 0.1 . 1 . . . . 158 SER N . 7141 1 313 . 1 1 87 87 ASP H H 1 7.478 0.02 . 1 . . . . 159 ASP H . 7141 1 314 . 1 1 87 87 ASP CA C 13 53.813 0.2 . 1 . . . . 159 ASP CA . 7141 1 315 . 1 1 87 87 ASP CB C 13 44.495 0.2 . 1 . . . . 159 ASP CB . 7141 1 316 . 1 1 87 87 ASP N N 15 119.626 0.1 . 1 . . . . 159 ASP N . 7141 1 317 . 1 1 88 88 ALA H H 1 8.302 0.02 . 1 . . . . 160 ALA H . 7141 1 318 . 1 1 88 88 ALA CA C 13 55.486 0.2 . 1 . . . . 160 ALA CA . 7141 1 319 . 1 1 88 88 ALA CB C 13 18.271 0.2 . 1 . . . . 160 ALA CB . 7141 1 320 . 1 1 88 88 ALA N N 15 124.323 0.1 . 1 . . . . 160 ALA N . 7141 1 321 . 1 1 89 89 ASP H H 1 8.091 0.02 . 1 . . . . 161 ASP H . 7141 1 322 . 1 1 89 89 ASP CA C 13 54.047 0.2 . 1 . . . . 161 ASP CA . 7141 1 323 . 1 1 89 89 ASP CB C 13 40.200 0.2 . 1 . . . . 161 ASP CB . 7141 1 324 . 1 1 89 89 ASP N N 15 111.232 0.1 . 1 . . . . 161 ASP N . 7141 1 325 . 1 1 90 90 GLY H H 1 8.285 0.02 . 1 . . . . 162 GLY H . 7141 1 326 . 1 1 90 90 GLY CA C 13 45.114 0.2 . 1 . . . . 162 GLY CA . 7141 1 327 . 1 1 90 90 GLY N N 15 102.918 0.1 . 1 . . . . 162 GLY N . 7141 1 328 . 1 1 91 91 LEU H H 1 8.365 0.02 . 1 . . . . 163 LEU H . 7141 1 329 . 1 1 91 91 LEU CA C 13 54.315 0.2 . 1 . . . . 163 LEU CA . 7141 1 330 . 1 1 91 91 LEU CB C 13 42.248 0.2 . 1 . . . . 163 LEU CB . 7141 1 331 . 1 1 91 91 LEU N N 15 119.955 0.1 . 1 . . . . 163 LEU N . 7141 1 332 . 1 1 92 92 CYS H H 1 7.607 0.02 . 1 . . . . 164 CYS H . 7141 1 333 . 1 1 92 92 CYS CA C 13 58.606 0.2 . 1 . . . . 164 CYS CA . 7141 1 334 . 1 1 92 92 CYS CB C 13 28.348 0.2 . 1 . . . . 164 CYS CB . 7141 1 335 . 1 1 92 92 CYS N N 15 115.593 0.1 . 1 . . . . 164 CYS N . 7141 1 336 . 1 1 93 93 THR H H 1 7.174 0.02 . 1 . . . . 165 THR H . 7141 1 337 . 1 1 93 93 THR CA C 13 59.653 0.2 . 1 . . . . 165 THR CA . 7141 1 338 . 1 1 93 93 THR CB C 13 68.954 0.2 . 1 . . . . 165 THR CB . 7141 1 339 . 1 1 93 93 THR N N 15 114.958 0.1 . 1 . . . . 165 THR N . 7141 1 340 . 1 1 94 94 ARG H H 1 7.554 0.02 . 1 . . . . 166 ARG H . 7141 1 341 . 1 1 94 94 ARG CA C 13 56.410 0.2 . 1 . . . . 166 ARG CA . 7141 1 342 . 1 1 94 94 ARG CB C 13 30.920 0.2 . 1 . . . . 166 ARG CB . 7141 1 343 . 1 1 94 94 ARG N N 15 121.491 0.1 . 1 . . . . 166 ARG N . 7141 1 344 . 1 1 95 95 LEU H H 1 7.967 0.02 . 1 . . . . 167 LEU H . 7141 1 345 . 1 1 95 95 LEU CA C 13 54.516 0.2 . 1 . . . . 167 LEU CA . 7141 1 346 . 1 1 95 95 LEU CB C 13 38.260 0.2 . 1 . . . . 167 LEU CB . 7141 1 347 . 1 1 95 95 LEU N N 15 121.099 0.1 . 1 . . . . 167 LEU N . 7141 1 348 . 1 1 96 96 ILE H H 1 8.519 0.02 . 1 . . . . 168 ILE H . 7141 1 349 . 1 1 96 96 ILE CA C 13 62.790 0.2 . 1 . . . . 168 ILE CA . 7141 1 350 . 1 1 96 96 ILE CB C 13 39.805 0.2 . 1 . . . . 168 ILE CB . 7141 1 351 . 1 1 96 96 ILE N N 15 121.196 0.1 . 1 . . . . 168 ILE N . 7141 1 352 . 1 1 97 97 LYS H H 1 7.810 0.02 . 1 . . . . 169 LYS H . 7141 1 353 . 1 1 97 97 LYS CA C 13 52.712 0.2 . 1 . . . . 169 LYS CA . 7141 1 354 . 1 1 97 97 LYS CB C 13 35.832 0.2 . 1 . . . . 169 LYS CB . 7141 1 355 . 1 1 97 97 LYS N N 15 121.018 0.1 . 1 . . . . 169 LYS N . 7141 1 356 . 1 1 98 98 PRO CA C 13 61.435 0.2 . 1 . . . . 170 PRO CA . 7141 1 357 . 1 1 98 98 PRO CB C 13 32.550 0.2 . 1 . . . . 170 PRO CB . 7141 1 358 . 1 1 99 99 LYS H H 1 8.870 0.02 . 1 . . . . 171 LYS H . 7141 1 359 . 1 1 99 99 LYS CA C 13 53.856 0.2 . 1 . . . . 171 LYS CA . 7141 1 360 . 1 1 99 99 LYS CB C 13 30.915 0.2 . 1 . . . . 171 LYS CB . 7141 1 361 . 1 1 99 99 LYS N N 15 124.960 0.1 . 1 . . . . 171 LYS N . 7141 1 362 . 1 1 100 100 VAL H H 1 8.164 0.02 . 1 . . . . 172 VAL H . 7141 1 363 . 1 1 100 100 VAL CA C 13 62.416 0.2 . 1 . . . . 172 VAL CA . 7141 1 364 . 1 1 100 100 VAL CB C 13 32.564 0.2 . 1 . . . . 172 VAL CB . 7141 1 365 . 1 1 100 100 VAL N N 15 125.584 0.1 . 1 . . . . 172 VAL N . 7141 1 366 . 1 1 101 101 MET H H 1 8.213 0.02 . 1 . . . . 173 MET H . 7141 1 367 . 1 1 101 101 MET CA C 13 56.378 0.2 . 1 . . . . 173 MET CA . 7141 1 368 . 1 1 101 101 MET CB C 13 32.183 0.2 . 1 . . . . 173 MET CB . 7141 1 369 . 1 1 101 101 MET N N 15 124.706 0.1 . 1 . . . . 173 MET N . 7141 1 370 . 1 1 102 102 GLU H H 1 8.564 0.02 . 1 . . . . 174 GLU H . 7141 1 371 . 1 1 102 102 GLU CA C 13 56.461 0.2 . 1 . . . . 174 GLU CA . 7141 1 372 . 1 1 102 102 GLU CB C 13 30.638 0.2 . 1 . . . . 174 GLU CB . 7141 1 373 . 1 1 102 102 GLU N N 15 125.291 0.1 . 1 . . . . 174 GLU N . 7141 1 374 . 1 1 103 103 GLY H H 1 8.422 0.02 . 1 . . . . 175 GLY H . 7141 1 375 . 1 1 103 103 GLY CA C 13 45.030 0.2 . 1 . . . . 175 GLY CA . 7141 1 376 . 1 1 103 103 GLY N N 15 110.584 0.1 . 1 . . . . 175 GLY N . 7141 1 377 . 1 1 104 104 THR H H 1 8.026 0.02 . 1 . . . . 176 THR H . 7141 1 378 . 1 1 104 104 THR CA C 13 62.019 0.2 . 1 . . . . 176 THR CA . 7141 1 379 . 1 1 104 104 THR CB C 13 70.299 0.2 . 1 . . . . 176 THR CB . 7141 1 380 . 1 1 104 104 THR N N 15 114.274 0.1 . 1 . . . . 176 THR N . 7141 1 381 . 1 1 105 105 VAL H H 1 8.215 0.02 . 1 . . . . 177 VAL H . 7141 1 382 . 1 1 105 105 VAL CA C 13 62.337 0.2 . 1 . . . . 177 VAL CA . 7141 1 383 . 1 1 105 105 VAL CB C 13 32.922 0.2 . 1 . . . . 177 VAL CB . 7141 1 384 . 1 1 105 105 VAL N N 15 123.113 0.1 . 1 . . . . 177 VAL N . 7141 1 385 . 1 1 106 106 ALA H H 1 7.996 0.02 . 1 . . . . 178 ALA H . 7141 1 386 . 1 1 106 106 ALA CA C 13 53.815 0.2 . 1 . . . . 178 ALA CA . 7141 1 387 . 1 1 106 106 ALA CB C 13 20.363 0.2 . 1 . . . . 178 ALA CB . 7141 1 388 . 1 1 106 106 ALA N N 15 133.701 0.1 . 1 . . . . 178 ALA N . 7141 1 stop_ save_