data_19958 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protein Phosphorylation upon a Fleeting Encounter ; _BMRB_accession_number 19958 _BMRB_flat_file_name bmr19958.str _Entry_type original _Submission_date 1998-02-06 _Accession_date 1998-02-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xing Qiong S. . 2 Yang Ju . . 3 Huang Peng . . 4 Zhang Weiping . . 5 Tang Chun M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 "15N chemical shifts" 279 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-04 original author . 2014-08-25 original author . stop_ _Original_release_date 2014-05-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein Phosphorylation upon a Fleeting Encounter ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 97207064 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xing Qiong S. . 2 Ju Yang . . 3 Huang Peng . . 4 Zhang Weiping . . 5 Tang Chun M. . stop_ _Journal_abbreviation Nature _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword kinase phosphotransferase 'sugar transport' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation_title ; Protein Phosphorylation upon a Fleeting Encounter ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xing Qiong S. . 2 Ju Yang G. . 3 Huang Peng . . 4 Zhang Weiping . . 5 Tang Chun J. . stop_ _Journal_abbreviation Nature _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_EIN _Saveframe_category molecular_system _Mol_system_name 'N-terminal Domain of Enzyme I' _Abbreviation_common EIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Phosphotransferase system, enzyme I' $N-terminal_Domain_of_Enzyme_I 'EIIA-Glc, EIII-Glc, PTS system glucose-specific EIIA component' $EIN_EIIAGlc 'Phosphite Ion' $entity_PO3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'phosphorylate HPr in E. coli to facilitate translocation of sugars across cytoplasmic membrane' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_N-terminal_Domain_of_Enzyme_I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N-terminal_Domain_of_Enzyme_I _Name_variant EIN _Abbreviation_common EIN _Molecular_mass 28359 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 259 _Mol_residue_sequence ; MISGILASPGIAFGKALLLK EDEIVIDRKKISADQVDQEV ERFLSGRAKASAQLETIKTK AGETFGEEKEAIFEGHIMLL EDEELEQEIIALIKDKHMTA DAAAHEVIEGQASALEELDD EYLKERAADVRDIGKRLLRN ILGLKIIDLSAIQDEVILVA ADLTPSETAQLNLKKVLGFI TDAGGRTSHTSIMARSLELP AIVGTGSVTSQVKNDDYLIL DAVNNQVYVNPTNEVIDKMR AVQEQVASEKAELAKLKDR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 SER 4 4 GLY 5 5 ILE 6 6 LEU 7 7 ALA 8 8 SER 9 9 PRO 10 10 GLY 11 11 ILE 12 12 ALA 13 13 PHE 14 14 GLY 15 15 LYS 16 16 ALA 17 17 LEU 18 18 LEU 19 19 LEU 20 20 LYS 21 21 GLU 22 22 ASP 23 23 GLU 24 24 ILE 25 25 VAL 26 26 ILE 27 27 ASP 28 28 ARG 29 29 LYS 30 30 LYS 31 31 ILE 32 32 SER 33 33 ALA 34 34 ASP 35 35 GLN 36 36 VAL 37 37 ASP 38 38 GLN 39 39 GLU 40 40 VAL 41 41 GLU 42 42 ARG 43 43 PHE 44 44 LEU 45 45 SER 46 46 GLY 47 47 ARG 48 48 ALA 49 49 LYS 50 50 ALA 51 51 SER 52 52 ALA 53 53 GLN 54 54 LEU 55 55 GLU 56 56 THR 57 57 ILE 58 58 LYS 59 59 THR 60 60 LYS 61 61 ALA 62 62 GLY 63 63 GLU 64 64 THR 65 65 PHE 66 66 GLY 67 67 GLU 68 68 GLU 69 69 LYS 70 70 GLU 71 71 ALA 72 72 ILE 73 73 PHE 74 74 GLU 75 75 GLY 76 76 HIS 77 77 ILE 78 78 MET 79 79 LEU 80 80 LEU 81 81 GLU 82 82 ASP 83 83 GLU 84 84 GLU 85 85 LEU 86 86 GLU 87 87 GLN 88 88 GLU 89 89 ILE 90 90 ILE 91 91 ALA 92 92 LEU 93 93 ILE 94 94 LYS 95 95 ASP 96 96 LYS 97 97 HIS 98 98 MET 99 99 THR 100 100 ALA 101 101 ASP 102 102 ALA 103 103 ALA 104 104 ALA 105 105 HIS 106 106 GLU 107 107 VAL 108 108 ILE 109 109 GLU 110 110 GLY 111 111 GLN 112 112 ALA 113 113 SER 114 114 ALA 115 115 LEU 116 116 GLU 117 117 GLU 118 118 LEU 119 119 ASP 120 120 ASP 121 121 GLU 122 122 TYR 123 123 LEU 124 124 LYS 125 125 GLU 126 126 ARG 127 127 ALA 128 128 ALA 129 129 ASP 130 130 VAL 131 131 ARG 132 132 ASP 133 133 ILE 134 134 GLY 135 135 LYS 136 136 ARG 137 137 LEU 138 138 LEU 139 139 ARG 140 140 ASN 141 141 ILE 142 142 LEU 143 143 GLY 144 144 LEU 145 145 LYS 146 146 ILE 147 147 ILE 148 148 ASP 149 149 LEU 150 150 SER 151 151 ALA 152 152 ILE 153 153 GLN 154 154 ASP 155 155 GLU 156 156 VAL 157 157 ILE 158 158 LEU 159 159 VAL 160 160 ALA 161 161 ALA 162 162 ASP 163 163 LEU 164 164 THR 165 165 PRO 166 166 SER 167 167 GLU 168 168 THR 169 169 ALA 170 170 GLN 171 171 LEU 172 172 ASN 173 173 LEU 174 174 LYS 175 175 LYS 176 176 VAL 177 177 LEU 178 178 GLY 179 179 PHE 180 180 ILE 181 181 THR 182 182 ASP 183 183 ALA 184 184 GLY 185 185 GLY 186 186 ARG 187 187 THR 188 188 SER 189 189 HIS 190 190 THR 191 191 SER 192 192 ILE 193 193 MET 194 194 ALA 195 195 ARG 196 196 SER 197 197 LEU 198 198 GLU 199 199 LEU 200 200 PRO 201 201 ALA 202 202 ILE 203 203 VAL 204 204 GLY 205 205 THR 206 206 GLY 207 207 SER 208 208 VAL 209 209 THR 210 210 SER 211 211 GLN 212 212 VAL 213 213 LYS 214 214 ASN 215 215 ASP 216 216 ASP 217 217 TYR 218 218 LEU 219 219 ILE 220 220 LEU 221 221 ASP 222 222 ALA 223 223 VAL 224 224 ASN 225 225 ASN 226 226 GLN 227 227 VAL 228 228 TYR 229 229 VAL 230 230 ASN 231 231 PRO 232 232 THR 233 233 ASN 234 234 GLU 235 235 VAL 236 236 ILE 237 237 ASP 238 238 LYS 239 239 MET 240 240 ARG 241 241 ALA 242 242 VAL 243 243 GLN 244 244 GLU 245 245 GLN 246 246 VAL 247 247 ALA 248 248 SER 249 249 GLU 250 250 LYS 251 251 ALA 252 252 GLU 253 253 LEU 254 254 ALA 255 255 LYS 256 256 LEU 257 257 LYS 258 258 ASP 259 259 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17095 EIN . . . . . PDB 1EZA 'Amino Terminal Domain Of Enzyme I From Escherichia Coli Nmr, Restrained Regularized Mean Structure' . . . . . PDB 1EZB 'Amino Terminal Domain Of Enzyme I From Escherichia Coli, Nmr, 17 Structures' . . . . . PDB 1EZC 'Amino Terminal Domain Of Enzyme I From Escherichia Coli, Nmr, 17 Structures' . . . . . PDB 1EZD 'Amino Terminal Domain Of Enzyme I From Escherichia Coli Nmr, 16 Structures' . . . . . PDB 1ZYM 'Amino Terminal Domain Of Enzyme I From Escherichia Coli' . . . . . PDB 2EZA 'Amino Terminal Domain Of Enzyme I From Escherichia Coli, Nmr, Restrained Regularized Mean Structure' . . . . . PDB 2EZB 'Amino Terminal Domain Of Enzyme I From Escherichia Coli, Nmr, 14 Structures' . . . . . PDB 2EZC 'Amino Terminal Domain Of Enzyme I From Escherichia Coli, Nmr, 14 Structures' . . . . . PDB 2HWG 'Structure Of Phosphorylated Enzyme I Of The Phosphoenolpyruvate:sugar Phosphotransferase System' . . . . . PDB 2KX9 'Solution Structure Of The Enzyme I Dimer Using Residual Dipolar Couplings And Small Angle X-Ray Scattering' . . . . . PDB 2L5H 'Solution Structure Of The H189q Mutant Of The Enzyme I Dimer Using Residual Dipolar Couplings And Small Angle X-Ray Scattering' . . . . . PDB 2XDF 'Solution Structure Of The Enzyme I Dimer Complexed With Hpr Using Residual Dipolar Couplings And Small Angle X-Ray Scattering' . . . . . PDB 3EZA 'Complex Of The Amino Terminal Domain Of Enzyme I And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli' . . . . . PDB 3EZB 'Complex Of The Amino Terminal Domain Of Enzyme I And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli' . . . . . PDB 3EZE 'Complex Of The Amino Terminal Domain Of Enzyme I And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli' . . . . . DBJ BAA16290 'PEP-protein phosphotransferase of PTS system [Escherichia coli str. K12 substr. W3110]' . . . . . DBJ BAB36711 'PEP-protein phosphotransferase system enzyme I [Escherichia coli O157:H7 str. Sakai]' . . . . . DBJ BAG78231 'PTS system enzyme I [Escherichia coli SE11]' . . . . . DBJ BAI26669 'PEP-protein phosphotransferase PtsI [Escherichia coli O26:H11 str. 11368]' . . . . . DBJ BAI31701 'PEP-protein phosphotransferase PtsI [Escherichia coli O103:H2 str. 12009]' . . . . . EMBL CAP76888 'Phosphoenolpyruvate-protein phosphotransferase [Escherichia coli LF82]' . . . . . EMBL CAQ32794 'PTS enzyme I, subunit of EIIAsc, EIIBgl, EIIChb, CmtAB mannitol PTS permease, enzyme II [glc], fructose PTS transporter, EIIABC' . . . . . EMBL CAQ88296 'PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia fergusonii ATCC 35469]' . . . . . EMBL CAQ99314 'PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia coli IAI1]' . . . . . EMBL CAR03878 'PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia coli S88]' . . . . . GB AAA24385 'enzyme I [Escherichia coli]' . . . . . GB AAA24441 'enzyme I [Escherichia coli]' . . . . . GB AAC75469 'PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia coli str. K-12 substr. MG1655]' . . . . . GB AAG57535 'PEP-protein phosphotransferase system enzyme I [Escherichia coli O157:H7 str. EDL933]' . . . . . GB AAN43978 'PEP-protein phosphotransferase system enzyme I [Shigella flexneri 2a str. 301]' . . . . . REF NP_288978 'phosphoenolpyruvate-protein phosphotransferase [Escherichia coli O157:H7 str. EDL933]' . . . . . REF NP_311315 'phosphoenolpyruvate-protein phosphotransferase [Escherichia coli O157:H7 str. Sakai]' . . . . . REF NP_416911 'PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia coli str. K-12 substr. MG1655]' . . . . . REF NP_708271 'phosphoenolpyruvate-protein phosphotransferase [Shigella flexneri 2a str. 301]' . . . . . REF NP_754833 'phosphoenolpyruvate-protein phosphotransferase [Escherichia coli CFT073]' . . . . . SP P08839 'RecName: Full=Phosphoenolpyruvate-protein phosphotransferase; AltName: Full=Phosphotransferase system, enzyme I' . . . . . stop_ save_ save_EIN_EIIAGlc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EIN_EIIAGlc _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 168 _Mol_residue_sequence ; GLFDKLKSLVSDDKKDTGTI EIIAPLSGEIVNIEDVPDVV FAEKIVGDGIAIKPTGNKMV APVDGTIGKIFETNHAFSIE SDSGVELFVHFGIDTVELKG EGFKRIAEEGQRVKVGDTVI EFDLPLLEEKAKSTLTPVVI SNMDEIKELIKLSGSVTVGE TPVIRIKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LEU 3 3 PHE 4 4 ASP 5 5 LYS 6 6 LEU 7 7 LYS 8 8 SER 9 9 LEU 10 10 VAL 11 11 SER 12 12 ASP 13 13 ASP 14 14 LYS 15 15 LYS 16 16 ASP 17 17 THR 18 18 GLY 19 19 THR 20 20 ILE 21 21 GLU 22 22 ILE 23 23 ILE 24 24 ALA 25 25 PRO 26 26 LEU 27 27 SER 28 28 GLY 29 29 GLU 30 30 ILE 31 31 VAL 32 32 ASN 33 33 ILE 34 34 GLU 35 35 ASP 36 36 VAL 37 37 PRO 38 38 ASP 39 39 VAL 40 40 VAL 41 41 PHE 42 42 ALA 43 43 GLU 44 44 LYS 45 45 ILE 46 46 VAL 47 47 GLY 48 48 ASP 49 49 GLY 50 50 ILE 51 51 ALA 52 52 ILE 53 53 LYS 54 54 PRO 55 55 THR 56 56 GLY 57 57 ASN 58 58 LYS 59 59 MET 60 60 VAL 61 61 ALA 62 62 PRO 63 63 VAL 64 64 ASP 65 65 GLY 66 66 THR 67 67 ILE 68 68 GLY 69 69 LYS 70 70 ILE 71 71 PHE 72 72 GLU 73 73 THR 74 74 ASN 75 75 HIS 76 76 ALA 77 77 PHE 78 78 SER 79 79 ILE 80 80 GLU 81 81 SER 82 82 ASP 83 83 SER 84 84 GLY 85 85 VAL 86 86 GLU 87 87 LEU 88 88 PHE 89 89 VAL 90 90 HIS 91 91 PHE 92 92 GLY 93 93 ILE 94 94 ASP 95 95 THR 96 96 VAL 97 97 GLU 98 98 LEU 99 99 LYS 100 100 GLY 101 101 GLU 102 102 GLY 103 103 PHE 104 104 LYS 105 105 ARG 106 106 ILE 107 107 ALA 108 108 GLU 109 109 GLU 110 110 GLY 111 111 GLN 112 112 ARG 113 113 VAL 114 114 LYS 115 115 VAL 116 116 GLY 117 117 ASP 118 118 THR 119 119 VAL 120 120 ILE 121 121 GLU 122 122 PHE 123 123 ASP 124 124 LEU 125 125 PRO 126 126 LEU 127 127 LEU 128 128 GLU 129 129 GLU 130 130 LYS 131 131 ALA 132 132 LYS 133 133 SER 134 134 THR 135 135 LEU 136 136 THR 137 137 PRO 138 138 VAL 139 139 VAL 140 140 ILE 141 141 SER 142 142 ASN 143 143 MET 144 144 ASP 145 145 GLU 146 146 ILE 147 147 LYS 148 148 GLU 149 149 LEU 150 150 ILE 151 151 LYS 152 152 LEU 153 153 SER 154 154 GLY 155 155 SER 156 156 VAL 157 157 THR 158 158 VAL 159 159 GLY 160 160 GLU 161 161 THR 162 162 PRO 163 163 VAL 164 164 ILE 165 165 ARG 166 166 ILE 167 167 LYS 168 168 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PO3 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PHOSPHITE ION' _BMRB_code PO3 _PDB_code PO3 _Molecular_mass 78.972 _Mol_charge -3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . -1 . ? O1 O1 O . 0 . ? O2 O2 O . -1 . ? O3 O3 O . -1 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB P O1 ? ? SING P O2 ? ? SING P O3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Plasmid $EIN_EIIAGlc 'E. coli' 562 Bacteria . Escherichia coli G1698 PLP2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $EIN_EIIAGlc 'recombinant technology' 'E. coli' Escherichia coli G1698 pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_DCN _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-terminal_Domain_of_Enzyme_I 0.5 mM '[U-99% 15N]' $EIN_EIIAGlc 0.5 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_HN _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $N-terminal_Domain_of_Enzyme_I . mM 1 14 '[U-100% 1H; U-100% 12C; U-99%1 5N]' $EIN_EIIAGlc . mM 1 14 '[U-99% 15N]' EIN . mM 1 14 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_DN _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-terminal_Domain_of_Enzyme_I 1.4-1.5 mM '[U-100% 2H; U-100% 12C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Saveframe_category software _Name PIPP _Version '3.5.6 to 3.9.9' loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version 1.x loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_HN save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_DN save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details 'Sample pH varied from 7.2 to 7.4' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.5 na temperature 313.4 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbon' ppm 0.5 external indirect . . . 1 water H 1 nitrogen ppm 0.5 external indirect . . . 1 '[15N] ammonium chloride' N 15 nitrogen ppm 0.5 external indirect . . . 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_chemical_shift_assignment_EIN_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_DCN $sample_HN stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'Phosphotransferase system, enzyme I' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 77 77 ILE N N 120.835 . . 2 78 78 MET N N 117.406 . . 3 80 80 LEU N N 118.182 . . 4 81 81 GLU N N 113.97 . . 5 82 82 ASP N N 121.802 . . 6 83 83 GLU N N 129.487 . . 7 85 85 LEU N N 122.736 . . 8 86 86 GLU N N 117.781 . . 9 87 87 GLN N N 116.448 . . 10 88 88 GLU N N 120.862 . . 11 89 89 ILE N N 120.382 . . 12 90 90 ILE N N 118.358 . . 13 91 91 ALA N N 121.226 . . 14 92 92 LEU N N 118.424 . . 15 93 93 ILE N N 120.662 . . 16 94 94 LYS N N 115.706 . . 17 96 96 LYS N N 115.607 . . 18 97 97 HIS N N 116.047 . . 19 98 98 MET N N 117.441 . . 20 99 99 THR N N 106.668 . . 21 100 100 ALA N N 121.925 . . 22 101 101 ASP N N 109.526 . . 23 102 102 ALA N N 123.381 . . 24 103 103 ALA N N 121.566 . . 25 104 104 ALA N N 118.119 . . 26 105 105 HIS N N 116.108 . . 27 107 107 VAL N N 120.032 . . 28 108 108 ILE N N 121.598 . . 29 109 109 GLU N N 118.742 . . 30 110 110 GLY N N 108.36 . . 31 111 111 GLN N N 122.683 . . 32 112 112 ALA N N 121.801 . . 33 113 113 SER N N 112.646 . . 34 114 114 ALA N N 123.573 . . 35 115 115 LEU N N 118.359 . . 36 116 116 GLU N N 116.178 . . 37 117 117 GLU N N 117.456 . . 38 118 118 LEU N N 119.619 . . 39 119 119 ASP N N 118.724 . . 40 120 120 ASP N N 120.072 . . 41 121 121 GLU N N 127.347 . . 42 122 122 TYR N N 119.855 . . 43 124 124 LYS N N 119.602 . . 44 125 125 GLU N N 120.501 . . 45 127 127 ALA N N 122.142 . . 46 128 128 ALA N N 119.348 . . 47 129 129 ASP N N 121.156 . . 48 131 131 ARG N N 117.881 . . 49 132 132 ASP N N 122.264 . . 50 133 133 ILE N N 120.299 . . 51 134 134 GLY N N 109.218 . . 52 135 135 LYS N N 122.983 . . 53 137 137 LEU N N 122.944 . . 54 138 138 LEU N N 119.57 . . 55 139 139 ARG N N 116.774 . . 56 140 140 ASN N N 115.464 . . 57 141 141 ILE N N 122.8 . . 58 142 142 LEU N N 116.224 . . 59 143 143 GLY N N 109.467 . . 60 144 144 LEU N N 120.299 . . 61 145 145 LYS N N 120.865 . . 62 146 146 ILE N N 126.615 . . 63 147 147 ILE N N 129.525 . . 64 148 148 ASP N N 126.964 . . 65 149 149 LEU N N 126.531 . . 66 150 150 SER N N 116.029 . . 67 151 151 ALA N N 125.19 . . 68 152 152 ILE N N 119.459 . . 69 153 153 GLN N N 125.333 . . 70 154 154 ASP N N 120.479 . . 71 155 155 GLU N N 118.001 . . 72 156 156 VAL N N 115.838 . . 73 157 157 ILE N N 121.914 . . 74 158 158 LEU N N 128.963 . . 75 159 159 VAL N N 125.983 . . 76 160 160 ALA N N 126.322 . . 77 161 161 ALA N N 125.602 . . 78 162 162 ASP N N 110.412 . . 79 163 163 LEU N N 119.607 . . 80 164 164 THR N N 115.751 . . 81 166 166 SER N N 112.226 . . 82 167 167 GLU N N 121.274 . . 83 168 168 THR N N 110.532 . . 84 169 169 ALA N N 120.797 . . 85 170 170 GLN N N 112.323 . . 86 171 171 LEU N N 117.346 . . 87 172 172 ASN N N 118.696 . . 88 173 173 LEU N N 125.763 . . 89 174 174 LYS N N 116.058 . . 90 175 175 LYS N N 116.442 . . 91 176 176 VAL N N 117.87 . . 92 177 177 LEU N N 123.541 . . 93 178 178 GLY N N 129.371 . . 94 179 179 PHE N N 115.755 . . 95 180 180 ILE N N 120.177 . . 96 181 181 THR N N 112.155 . . 97 182 182 ASP N N 124.662 . . 98 183 183 ALA N N 122.55 . . 99 184 184 GLY N N 110.354 . . 100 185 185 GLY N N 104.856 . . 101 190 190 THR N N 114.918 . . 102 192 192 ILE N N 121.529 . . 103 193 193 MET N N 121.215 . . 104 194 194 ALA N N 122.487 . . 105 196 196 SER N N 116.823 . . 106 197 197 LEU N N 121.005 . . 107 198 198 GLU N N 116.956 . . 108 201 201 ALA N N 119.292 . . 109 202 202 ILE N N 122.801 . . 110 203 203 VAL N N 116.772 . . 111 204 204 GLY N N 106.835 . . 112 205 205 THR N N 107.016 . . 113 206 206 GLY N N 116 . . 114 207 207 SER N N 113.258 . . 115 208 208 VAL N N 128.14 . . 116 209 209 THR N N 113.598 . . 117 210 210 SER N N 114.836 . . 118 211 211 GLN N N 119.721 . . 119 212 212 VAL N N 119.437 . . 120 213 213 LYS N N 124.694 . . 121 214 214 ASN N N 118.748 . . 122 215 215 ASP N N 117.084 . . 123 216 216 ASP N N 121.515 . . 124 217 217 TYR N N 123.423 . . 125 218 218 LEU N N 127.468 . . 126 219 219 ILE N N 115.319 . . 127 220 220 LEU N N 102.921 . . 128 221 221 ASP N N 124.968 . . 129 222 222 ALA N N 128.64 . . 130 223 223 VAL N N 118.555 . . 131 224 224 ASN N N 117.421 . . 132 225 225 ASN N N 117.877 . . 133 226 226 GLN N N 118.822 . . 134 227 227 VAL N N 121.616 . . 135 228 228 TYR N N 127.165 . . 136 229 229 VAL N N 123.671 . . 137 230 230 ASN N N 124.819 . . 138 232 232 THR N N 109.552 . . 139 235 235 VAL N N 122.217 . . 140 236 236 ILE N N 120.708 . . 141 237 237 ASP N N 118.417 . . 142 241 241 ALA N N 121.998 . . stop_ save_ save_chemical_shift_assignment_EIN_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_DCN $sample_HN stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'EIIA-Glc, EIII-Glc, PTS system glucose-specific EIIA component' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 320 20 ILE H H 9.138 . . 2 320 20 ILE N N 127.259 . . 3 321 21 GLU H H 8.679 . . 4 321 21 GLU N N 126.042 . . 5 322 22 ILE H H 8.711 . . 6 322 22 ILE N N 123.696 . . 7 323 23 ILE H H 8.553 . . 8 323 23 ILE N N 131.649 . . 9 324 24 ALA H H 8.44 . . 10 324 24 ALA N N 125.196 . . 11 326 26 LEU H H 7.187 . . 12 326 26 LEU N N 114.372 . . 13 327 27 SER H H 8.388 . . 14 327 27 SER N N 115.424 . . 15 328 28 GLY H H 8.253 . . 16 328 28 GLY N N 109.001 . . 17 329 29 GLU H H 7.822 . . 18 329 29 GLU N N 122.548 . . 19 330 30 ILE H H 8.474 . . 20 330 30 ILE N N 125.094 . . 21 331 31 VAL H H 9.25 . . 22 331 31 VAL N N 128.753 . . 23 332 32 ASN H H 8.354 . . 24 332 32 ASN N N 121.742 . . 25 333 33 ILE H H 9.219 . . 26 333 33 ILE N N 126.732 . . 27 334 34 GLU H H 9.031 . . 28 334 34 GLU N N 117.725 . . 29 335 35 ASP H H 7.61 . . 30 335 35 ASP N N 116.715 . . 31 336 36 VAL H H 7.447 . . 32 336 36 VAL N N 120.635 . . 33 338 38 ASP H H 8.026 . . 34 338 38 ASP N N 121.71 . . 35 339 39 VAL H H 8.576 . . 36 339 39 VAL N N 126.878 . . 37 340 40 VAL H H 7.901 . . 38 340 40 VAL N N 118.287 . . 39 341 41 PHE H H 7.248 . . 40 341 41 PHE N N 115.933 . . 41 342 42 ALA H H 8.54 . . 42 342 42 ALA N N 121.793 . . 43 343 43 GLU H H 7.994 . . 44 343 43 GLU N N 111.55 . . 45 344 44 LYS H H 7.943 . . 46 344 44 LYS N N 114.727 . . 47 345 45 ILE H H 7.549 . . 48 345 45 ILE N N 118.997 . . 49 346 46 VAL H H 7.258 . . 50 346 46 VAL N N 112.7 . . 51 347 47 GLY H H 6.717 . . 52 347 47 GLY N N 106.027 . . 53 348 48 ASP H H 7.331 . . 54 348 48 ASP N N 116.306 . . 55 349 49 GLY H H 9.034 . . 56 349 49 GLY N N 108.278 . . 57 350 50 ILE H H 8.196 . . 58 350 50 ILE N N 113.57 . . 59 351 51 ALA H H 8.145 . . 60 351 51 ALA N N 119.635 . . 61 352 52 ILE H H 8.048 . . 62 352 52 ILE N N 119.71 . . 63 353 53 LYS H H 9.217 . . 64 353 53 LYS N N 130.737 . . 65 355 55 THR H H 7.898 . . 66 355 55 THR N N 108.364 . . 67 356 56 GLY H H 8.58 . . 68 356 56 GLY N N 110.793 . . 69 358 58 LYS H H 6.978 . . 70 358 58 LYS N N 113.798 . . 71 359 59 MET H H 9.436 . . 72 359 59 MET N N 119.657 . . 73 360 60 VAL H H 9.909 . . 74 360 60 VAL N N 118.192 . . 75 361 61 ALA H H 8.446 . . 76 361 61 ALA N N 120.896 . . 77 363 63 VAL H H 7.129 . . 78 363 63 VAL N N 109.899 . . 79 364 64 ASP H H 8.195 . . 80 364 64 ASP N N 119.821 . . 81 365 65 GLY H H 8.508 . . 82 365 65 GLY N N 111.133 . . 83 366 66 THR H H 8.24 . . 84 366 66 THR N N 117.299 . . 85 367 67 ILE H H 8.729 . . 86 367 67 ILE N N 127.779 . . 87 368 68 GLY H H 8.65 . . 88 368 68 GLY N N 119.816 . . 89 369 69 LYS H H 7.713 . . 90 369 69 LYS N N 122.062 . . 91 370 70 ILE H H 9.317 . . 92 370 70 ILE N N 124.486 . . 93 371 71 PHE H H 8.11 . . 94 371 71 PHE N N 126.768 . . 95 372 72 GLU H H 9.307 . . 96 372 72 GLU N N 122.784 . . 97 373 73 THR H H 7.35 . . 98 373 73 THR N N 130.519 . . 99 374 74 ASN H H 8.391 . . 100 374 74 ASN N N 112.724 . . 101 375 75 HIS H H 6.831 . . 102 375 75 HIS N N 106.933 . . 103 377 77 PHE H H 8.46 . . 104 377 77 PHE N N 114.684 . . 105 378 78 SER H H 9.239 . . 106 378 78 SER N N 114.733 . . 107 379 79 ILE H H 8.964 . . 108 379 79 ILE N N 120.46 . . 109 380 80 GLU H H 8.319 . . 110 380 80 GLU N N 126.91 . . 111 381 81 SER H H 9.547 . . 112 381 81 SER N N 123.778 . . 113 382 82 ASP H H 8.717 . . 114 382 82 ASP N N 125.429 . . 115 384 84 GLY H H 7.85 . . 116 384 84 GLY N N 110.278 . . 117 385 85 VAL H H 8.028 . . 118 385 85 VAL N N 120.219 . . 119 386 86 GLU H H 8.922 . . 120 386 86 GLU N N 129.626 . . 121 387 87 LEU H H 8.93 . . 122 387 87 LEU N N 123.953 . . 123 388 88 PHE H H 9.168 . . 124 388 88 PHE N N 122.664 . . 125 389 89 VAL H H 7.935 . . 126 389 89 VAL N N 126.447 . . 127 390 90 HIS H H 7.469 . . 128 390 90 HIS N N 126.52 . . 129 391 91 PHE H H 8.856 . . 130 391 91 PHE N N 126.876 . . 131 392 92 GLY H H 6.956 . . 132 392 92 GLY N N 120.327 . . 133 393 93 ILE H H 6.875 . . 134 393 93 ILE N N 111.868 . . 135 394 94 ASP H H 9.524 . . 136 394 94 ASP N N 122.909 . . 137 395 95 THR H H 7.881 . . 138 395 95 THR N N 109.062 . . 139 396 96 VAL H H 8.293 . . 140 396 96 VAL N N 123.956 . . 141 397 97 GLU H H 7.702 . . 142 397 97 GLU N N 120.059 . . 143 398 98 LEU H H 7.536 . . 144 398 98 LEU N N 117.616 . . 145 399 99 LYS H H 8.142 . . 146 399 99 LYS N N 114.858 . . 147 400 100 GLY H H 8.966 . . 148 400 100 GLY N N 106.765 . . 149 401 101 GLU H H 7.598 . . 150 401 101 GLU N N 124.704 . . 151 402 102 GLY H H 8.12 . . 152 402 102 GLY N N 108.007 . . 153 403 103 PHE H H 7.511 . . 154 403 103 PHE N N 115.554 . . 155 404 104 LYS H H 9.048 . . 156 404 104 LYS N N 121.841 . . 157 405 105 ARG H H 8.964 . . 158 405 105 ARG N N 127.454 . . 159 406 106 ILE H H 8.245 . . 160 406 106 ILE N N 127.973 . . 161 407 107 ALA H H 7.459 . . 162 407 107 ALA N N 121.815 . . 163 408 108 GLU H H 7.52 . . 164 408 108 GLU N N 113.475 . . 165 409 109 GLU H H 8.591 . . 166 409 109 GLU N N 120.449 . . 167 410 110 GLY H H 8.248 . . 168 410 110 GLY N N 112.736 . . 169 411 111 GLN H H 7.547 . . 170 411 111 GLN N N 120.541 . . 171 412 112 ARG H H 8.546 . . 172 412 112 ARG N N 125.725 . . 173 413 113 VAL H H 9.08 . . 174 413 113 VAL N N 118.348 . . 175 414 114 LYS H H 8.631 . . 176 414 114 LYS N N 123.012 . . 177 415 115 VAL H H 8.188 . . 178 415 115 VAL N N 118.68 . . 179 416 116 GLY H H 8.653 . . 180 416 116 GLY N N 112.849 . . 181 417 117 ASP H H 8.405 . . 182 417 117 ASP N N 123.234 . . 183 418 118 THR H H 8.735 . . 184 418 118 THR N N 119.602 . . 185 419 119 VAL H H 8.969 . . 186 419 119 VAL N N 124.761 . . 187 420 120 ILE H H 7.613 . . 188 420 120 ILE N N 120.619 . . 189 421 121 GLU H H 9.043 . . 190 421 121 GLU N N 125.883 . . 191 422 122 PHE H H 7.71 . . 192 422 122 PHE N N 117.192 . . 193 423 123 ASP H H 8.057 . . 194 423 123 ASP N N 121.946 . . 195 424 124 LEU H H 8.761 . . 196 424 124 LEU N N 124.614 . . 197 426 126 LEU H H 6.857 . . 198 426 126 LEU N N 118.258 . . 199 427 127 LEU H H 7.959 . . 200 427 127 LEU N N 121.229 . . 201 428 128 GLU H H 9.241 . . 202 428 128 GLU N N 118.062 . . 203 429 129 GLU H H 7.183 . . 204 429 129 GLU N N 116.564 . . 205 430 130 LYS H H 7.914 . . 206 430 130 LYS N N 115.338 . . 207 431 131 ALA H H 8.823 . . 208 431 131 ALA N N 121.345 . . 209 432 132 LYS H H 9.673 . . 210 432 132 LYS N N 124.68 . . 211 433 133 SER H H 6.941 . . 212 433 133 SER N N 105.755 . . 213 434 134 THR H H 8.215 . . 214 434 134 THR N N 114.214 . . 215 435 135 LEU H H 7.846 . . 216 435 135 LEU N N 121.77 . . 217 436 136 THR H H 8.121 . . 218 436 136 THR N N 116.807 . . 219 438 138 VAL H H 8.693 . . 220 438 138 VAL N N 124.553 . . 221 440 140 ILE H H 8.897 . . 222 440 140 ILE N N 124.701 . . 223 441 141 SER H H 8.711 . . 224 441 141 SER N N 119.917 . . 225 442 142 ASN H H 8.399 . . 226 442 142 ASN N N 120.891 . . 227 443 143 MET H H 7.704 . . 228 443 143 MET N N 117.75 . . 229 444 144 ASP H H 8.645 . . 230 444 144 ASP N N 117.82 . . 231 445 145 GLU H H 7.881 . . 232 445 145 GLU N N 116.265 . . 233 446 146 ILE H H 7.37 . . 234 446 146 ILE N N 117.083 . . 235 447 147 LYS H H 8.556 . . 236 447 147 LYS N N 123.531 . . 237 448 148 GLU H H 7.799 . . 238 448 148 GLU N N 117.608 . . 239 449 149 LEU H H 8.513 . . 240 449 149 LEU N N 126.051 . . 241 450 150 ILE H H 9.206 . . 242 450 150 ILE N N 128.153 . . 243 451 151 LYS H H 8.632 . . 244 451 151 LYS N N 127.638 . . 245 452 152 LEU H H 7.519 . . 246 452 152 LEU N N 124.025 . . 247 453 153 SER H H 7.479 . . 248 453 153 SER N N 108.868 . . 249 455 155 SER H H 8.225 . . 250 455 155 SER N N 115.194 . . 251 456 156 VAL H H 9.211 . . 252 456 156 VAL N N 116.536 . . 253 457 157 THR H H 9.104 . . 254 457 157 THR N N 120.981 . . 255 458 158 VAL H H 8.815 . . 256 458 158 VAL N N 129.552 . . 257 459 159 GLY H H 8.69 . . 258 459 159 GLY N N 112.017 . . 259 460 160 GLU H H 7.838 . . 260 460 160 GLU N N 118.114 . . 261 461 161 THR H H 7.69 . . 262 461 161 THR N N 116.755 . . 263 463 163 VAL H H 8.899 . . 264 463 163 VAL N N 109.723 . . 265 464 164 ILE H H 7.156 . . 266 464 164 ILE N N 118.904 . . 267 465 165 ARG H H 9.159 . . 268 465 165 ARG N N 125.366 . . 269 466 166 ILE H H 9.173 . . 270 466 166 ILE N N 122.961 . . 271 467 167 LYS H H 8.451 . . 272 467 167 LYS N N 123.563 . . 273 468 168 LYS H H 8.443 . . 274 468 168 LYS N N 129.528 . . stop_ save_