data_19145 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A STRUCTURAL MODEL OF CAP MUTANT (T127L AND S128I) IN CGMP- BOUND STATE ; _BMRB_accession_number 19145 _BMRB_flat_file_name bmr19145.str _Entry_type original _Submission_date 2013-04-05 _Accession_date 2013-04-05 _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 Tzeng Shiou-Ru . . 2 Kalodimos C. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 251 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-09 update BMRB 'update entry citation' 2013-05-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19144 'CAP mutant (T127L and S128I) in the apo state' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Allosteric inhibition through suppression of transient conformational states.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23644478 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tzeng Shiou-Ru . . 2 Kalodimos Charalampos G. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_name_full 'Nature chemical biology' _Journal_volume 9 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 462 _Page_last 465 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'A structural model of CAP mutant (T127L and S128I) in cGMP-bound state' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CAMP RECEPTOR PROTEIN' $CAMP_RECEPTOR_PROTEIN cGMP $entity_PCG stop_ _System_molecular_weight 23548.3085 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CAMP_RECEPTOR_PROTEIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CAMP_RECEPTOR_PROTEIN _Molecular_mass 23548.3085 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 209 _Mol_residue_sequence ; VLGKPQTDPTLEWFLSHCHI HKYPSKSTLIHQGEKAETLY YIVKGSVAVLIKDEEGKEMI LSYLNQGDFIGELGLFEEGQ ERSAWVRAKTACEVAEISYK KFRQLIQVNPDILMRLSAQM ARRLQVLIEKVGNLAFLDVT GRIAQTLLNLAKQPDAMTHP DGMQIKITRQEIGQIVGCSR ETVGRILKMLEDQNLISAHG KTIVVYGTR ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 LEU 3 GLY 4 LYS 5 PRO 6 GLN 7 THR 8 ASP 9 PRO 10 THR 11 LEU 12 GLU 13 TRP 14 PHE 15 LEU 16 SER 17 HIS 18 CYS 19 HIS 20 ILE 21 HIS 22 LYS 23 TYR 24 PRO 25 SER 26 LYS 27 SER 28 THR 29 LEU 30 ILE 31 HIS 32 GLN 33 GLY 34 GLU 35 LYS 36 ALA 37 GLU 38 THR 39 LEU 40 TYR 41 TYR 42 ILE 43 VAL 44 LYS 45 GLY 46 SER 47 VAL 48 ALA 49 VAL 50 LEU 51 ILE 52 LYS 53 ASP 54 GLU 55 GLU 56 GLY 57 LYS 58 GLU 59 MET 60 ILE 61 LEU 62 SER 63 TYR 64 LEU 65 ASN 66 GLN 67 GLY 68 ASP 69 PHE 70 ILE 71 GLY 72 GLU 73 LEU 74 GLY 75 LEU 76 PHE 77 GLU 78 GLU 79 GLY 80 GLN 81 GLU 82 ARG 83 SER 84 ALA 85 TRP 86 VAL 87 ARG 88 ALA 89 LYS 90 THR 91 ALA 92 CYS 93 GLU 94 VAL 95 ALA 96 GLU 97 ILE 98 SER 99 TYR 100 LYS 101 LYS 102 PHE 103 ARG 104 GLN 105 LEU 106 ILE 107 GLN 108 VAL 109 ASN 110 PRO 111 ASP 112 ILE 113 LEU 114 MET 115 ARG 116 LEU 117 SER 118 ALA 119 GLN 120 MET 121 ALA 122 ARG 123 ARG 124 LEU 125 GLN 126 VAL 127 LEU 128 ILE 129 GLU 130 LYS 131 VAL 132 GLY 133 ASN 134 LEU 135 ALA 136 PHE 137 LEU 138 ASP 139 VAL 140 THR 141 GLY 142 ARG 143 ILE 144 ALA 145 GLN 146 THR 147 LEU 148 LEU 149 ASN 150 LEU 151 ALA 152 LYS 153 GLN 154 PRO 155 ASP 156 ALA 157 MET 158 THR 159 HIS 160 PRO 161 ASP 162 GLY 163 MET 164 GLN 165 ILE 166 LYS 167 ILE 168 THR 169 ARG 170 GLN 171 GLU 172 ILE 173 GLY 174 GLN 175 ILE 176 VAL 177 GLY 178 CYS 179 SER 180 ARG 181 GLU 182 THR 183 VAL 184 GLY 185 ARG 186 ILE 187 LEU 188 LYS 189 MET 190 LEU 191 GLU 192 ASP 193 GLN 194 ASN 195 LEU 196 ILE 197 SER 198 ALA 199 HIS 200 GLY 201 LYS 202 THR 203 ILE 204 VAL 205 VAL 206 TYR 207 GLY 208 THR 209 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 19144 CAMP_RECEPTOR_PROTEIN 100.00 209 100.00 100.00 1.23e-151 BMRB 4388 "Cyclic AMP Receptor Protein" 100.00 209 99.04 99.04 8.18e-150 PDB 1CGP "Catabolite Gene Activator Protein (Cap)DNA COMPLEX + Adenosine-3',5'-Cyclic-Monophosphate" 98.09 205 99.02 99.02 2.86e-146 PDB 1G6N "2.1 Angstrom Structure Of Cap-Camp" 100.00 210 99.04 99.04 6.38e-150 PDB 1HW5 "The CapCRP VARIANT T127LS128A" 100.00 210 99.52 99.52 7.00e-151 PDB 1I5Z "Structure Of Crp-Camp At 1.9 A" 100.00 209 99.04 99.04 8.18e-150 PDB 1I6X "Structure Of A Star Mutant Crp-Camp At 2.2 A" 100.00 209 98.56 98.56 1.00e-148 PDB 1J59 "Catabolite Gene Activator Protein (Cap)DNA COMPLEX + Adenosine-3',5'-Cyclic-Monophosphate" 100.00 209 99.04 99.04 8.18e-150 PDB 1LB2 "Structure Of The E. Coli Alpha C-Terminal Domain Of Rna Polymerase In Complex With Cap And Dna" 100.00 209 99.04 99.04 8.18e-150 PDB 1O3Q "Protein-Dna Recognition And Dna Deformation Revealed In Crystal Structures Of Cap-Dna Complexes" 95.69 200 99.00 99.00 8.57e-143 PDB 1O3R "Protein-Dna Recognition And Dna Deformation Revealed In Crystal Structures Of Cap-Dna Complexes" 95.69 200 99.00 99.00 8.57e-143 PDB 1O3S "Protein-Dna Recognition And Dna Deformation Revealed In Crystal Structures Of Cap-Dna Complexes" 95.69 200 98.50 99.00 2.95e-142 PDB 1O3T "Protein-Dna Recognition And Dna Deformation Revealed In Crystal Structures Of Cap-Dna Complexes" 95.69 200 99.00 99.00 8.57e-143 PDB 1RUN "Catabolite Gene Activator Protein (Cap)DNA COMPLEX + Adenosine-3',5'-Cyclic-Monophosphate" 100.00 209 99.04 99.04 8.18e-150 PDB 1RUO "Catabolite Gene Activator Protein (Cap) MutantDNA COMPLEX + Adenosine-3',5'-Cyclic-Monophosphate" 100.00 209 98.56 98.56 1.32e-148 PDB 1ZRC "4 Crystal Structures Of Cap-Dna With All Base-Pair Substitutions At Position 6, Cap-Icap38 Dna" 100.00 209 99.04 99.04 8.18e-150 PDB 1ZRD "4 Crystal Structures Of Cap-dna With All Base-pair Substitutions At Position 6, Cap-[6a;17t]icap38 Dna" 100.00 209 99.04 99.04 8.18e-150 PDB 1ZRE "4 Crystal Structures Of Cap-Dna With All Base-Pair Substitutions At Position 6, Cap-[6g;17c]icap38 Dna" 100.00 209 99.04 99.04 8.18e-150 PDB 1ZRF "4 Crystal Structures Of Cap-Dna With All Base-Pair Substitutions At Position 6, Cap-[6c;17g]icap38 Dna" 100.00 209 99.04 99.04 8.18e-150 PDB 2CGP "Catabolite Gene Activator ProteinDNA COMPLEX, ADENOSINE-3', 5'-Cyclic-Monophosphate" 100.00 210 99.04 99.04 6.38e-150 PDB 2GZW "Crystal Structure Of The E.coli Crp-camp Complex" 100.00 209 99.04 99.04 8.18e-150 PDB 2WC2 "Nmr Structure Of Catabolite Activator Protein In The Unliganded State" 100.00 209 99.04 99.04 8.18e-150 PDB 3FWE "Crystal Structure Of The Apo D138l Cap Mutant" 100.00 210 98.56 98.56 1.74e-148 PDB 3HIF "The Crystal Structure Of Apo Wild Type Cap At 3.6 A Resolution." 100.00 210 99.04 99.04 6.38e-150 PDB 3IYD "Three-Dimensional Em Structure Of An Intact Activator-Dependent Transcription Initiation Complex" 100.00 209 99.04 99.04 8.18e-150 PDB 3KCC "Crystal Structure Of D138l Mutant Of Catabolite Gene Activator Protein" 100.00 260 98.56 98.56 9.69e-148 PDB 3N4M "E. Coli Rna Polymerase Alpha Subunit C-Terminal Domain In Complex With Cap And Dna" 100.00 209 99.04 99.04 8.18e-150 PDB 3QOP "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 98.56 98.56 6.28e-149 PDB 3RDI "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 98.56 98.56 6.28e-149 PDB 3ROU "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 98.56 98.56 6.28e-149 PDB 3RPQ "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 98.56 98.56 6.28e-149 PDB 3RYP "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 99.04 99.04 6.38e-150 PDB 3RYR "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 99.04 99.04 6.38e-150 PDB 4BH9 "A Structural Model Of Cap Mutant (t127l And S128i) In The Apo State" 100.00 209 100.00 100.00 1.23e-151 PDB 4BHP "A Structural Model Of Cap Mutant (t127l And S128i) In Cgmp- Bound State" 99.52 209 100.00 100.00 5.99e-151 PDB 4FT8 "E. Coli Catabolite Activator Protein With Cobalt And Sulfate Ligands" 100.00 209 99.04 99.04 8.18e-150 PDB 4HZF "Structure Of The Wild Type Catabolite Gene Activator Protein" 100.00 222 99.04 99.04 1.71e-149 PDB 4I01 "Structure Of The Mutant Catabolite Gen Activator Protein V140l" 100.00 222 98.56 99.04 5.88e-149 PDB 4I02 "Structure Of The Mutant Catabolite Gene Activator Protein V140a" 100.00 222 98.56 98.56 6.70e-149 PDB 4I09 "Structure Of The Mutant Catabolite Gene Activator Protein V132l" 100.00 222 98.56 99.04 5.88e-149 PDB 4I0A "Structure Of The Mutant Catabolite Gene Activator Protein V132a" 100.00 222 98.56 98.56 6.70e-149 PDB 4I0B "Structure Of The Mutant Catabolite Gene Activator Protein H160l" 100.00 222 98.56 98.56 9.66e-148 PDB 4N9I "Crystal Structure Of Transcription Regulation Protein Crp Complexed With Cgmp" 100.00 210 99.04 99.04 6.38e-150 PDB 4R8H "The Role Of Protein-ligand Contacts In Allosteric Regulation Of The Escherichia Coli Catabolite Activator Protein" 100.00 222 99.04 99.04 1.71e-149 DBJ BAB37631 "cyclic AMP receptor protein [Escherichia coli O157:H7 str. Sakai]" 100.00 210 99.04 99.04 6.38e-150 DBJ BAC10627 "CRP [Pectobacterium carotovorum subsp. carotovorum]" 100.00 210 98.56 98.56 5.51e-149 DBJ BAE75576 "cAMP-regulatory protein [Sodalis glossinidius str. 'morsitans']" 100.00 210 98.09 98.56 1.21e-148 DBJ BAE77933 "DNA-binding transcriptional dual regulator [Escherichia coli str. K12 substr. W3110]" 100.00 210 98.56 98.56 4.47e-149 DBJ BAG79143 "cyclic AMP receptor protein [Escherichia coli SE11]" 100.00 210 98.56 98.56 7.32e-149 EMBL CAA04867 "catabolite gene activator protein; cyclic AMP receptor protein [Escherichia coli]" 100.00 210 98.09 99.04 5.81e-149 EMBL CAA61609 "CRP regulatory protein [Dickeya chrysanthemi]" 100.00 210 97.13 98.56 8.12e-148 EMBL CAC07215 "cAMP receptor protein [Klebsiella pneumoniae]" 100.00 210 97.61 98.56 1.36e-147 EMBL CAD08147 "cyclic AMP receptor protein,catabolite gene activator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 210 98.09 98.56 8.91e-149 EMBL CAE12690 "Catabolite gene activator (cAMP receptor protein) (cAMP-regulatory protein) [Photorhabdus luminescens subsp. laumondii TTO1]" 100.00 210 97.13 98.09 1.69e-147 GB AAA23601 "cAMP receptor protein (crp) [Escherichia coli]" 100.00 210 99.04 99.04 6.38e-150 GB AAA25058 "catabolite activator protein [Enterobacter aerogenes]" 100.00 210 98.56 99.04 1.62e-149 GB AAA26515 "catabolite gene activator protein [Shigella flexneri]" 100.00 210 99.04 99.04 6.38e-150 GB AAA27039 "catabolite gene activator protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 210 98.56 99.04 1.62e-149 GB AAA58154 "cyclic AMP receptor protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 210 99.04 99.04 6.38e-150 PIR A44903 "cAMP receptor protein - Klebsiella pneumoniae" 100.00 210 98.56 99.04 1.62e-149 PIR AG1002 "cyclic AMP receptor protein,catabolite gene activator [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT" 100.00 210 98.09 98.56 8.91e-149 REF NP_312235 "cAMP-regulatory protein [Escherichia coli O157:H7 str. Sakai]" 100.00 210 99.04 99.04 6.38e-150 REF NP_417816 "cAMP-activated global transcription factor, mediator of catabolite repression [Escherichia coli str. K-12 substr. MG1655]" 100.00 210 99.04 99.04 6.38e-150 REF NP_458435 "cyclic AMP receptor protein,catabolite gene activator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 210 98.09 98.56 8.91e-149 REF NP_462369 "cAMP-activated global transcriptional regulator [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 210 98.56 99.04 1.62e-149 REF NP_709132 "DNA-binding transcriptional dual regulator Crp [Shigella flexneri 2a str. 301]" 100.00 210 99.04 99.04 6.38e-150 SP P0A2T6 "RecName: Full=cAMP-activated global transcriptional regulator CRP; AltName: Full=Catabolite activator protein; Short=CAP; AltNa" 100.00 210 98.56 99.04 1.62e-149 SP P0A2T7 "RecName: Full=cAMP-activated global transcriptional regulator CRP; AltName: Full=Catabolite activator protein; Short=CAP; AltNa" 100.00 210 98.56 99.04 1.62e-149 SP P0ACJ8 "RecName: Full=cAMP-activated global transcriptional regulator CRP; AltName: Full=Catabolite activator protein; Short=CAP; AltNa" 100.00 210 99.04 99.04 6.38e-150 SP P0ACJ9 "RecName: Full=cAMP-activated global transcriptional regulator CRP; AltName: Full=Catabolite activator protein; Short=CAP; AltNa" 100.00 210 99.04 99.04 6.38e-150 SP P0ACK0 "RecName: Full=cAMP-activated global transcriptional regulator CRP; AltName: Full=Catabolite activator protein; Short=CAP; AltNa" 100.00 210 99.04 99.04 6.38e-150 stop_ save_ ############# # Ligands # ############# save_PCG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PCG (CYCLIC GUANOSINE MONOPHOSPHATE)" _BMRB_code PCG _PDB_code PCG _Molecular_mass 345.205 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1' C1' C . 0 . ? C2 C2 C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4 C4 C . 0 . ? C4' C4' C . 0 . ? C5 C5 C . 0 . ? C5' C5' C . 0 . ? C6 C6 C . 0 . ? C8 C8 C . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? HO1A HO1A H . 0 . ? HO2' HO2' H . 0 . ? N1 N1 N . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? N7 N7 N . 0 . ? N9 N9 N . 0 . ? O1A O1A O . 0 . ? O2' O2' O . 0 . ? O2A O2A O . 0 . ? O3' O3' O . 0 . ? O4' O4' O . 0 . ? O5' O5' O . 0 . ? O6 O6 O . 0 . ? PA PA P . 0 . ? 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 SING PA O1A ? ? DOUB PA O2A ? ? SING PA O5' ? ? SING PA O3' ? ? SING O1A HO1A ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? 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 $CAMP_RECEPTOR_PROTEIN 'E. coli' 562 Bacteria . Escherichia coli 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 $CAMP_RECEPTOR_PROTEIN 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 0.2mM loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CAMP_RECEPTOR_PROTEIN 0.2 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version any loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version any loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version any loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-0 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 0 _Details . save_ save_VARIAN_VNMRS-600 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model VNMRS _Field_strength 600 _Details . save_ save_BRUKER_AVANCEIII-700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCEIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_n/a_1 _Saveframe_category NMR_applied_experiment _Experiment_name n/a _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.0], temp [305], pressure [0.0], ionStrength [500.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 500.000 . mM pH 6.000 . pH pressure 1 . atm temperature 305.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 H 1 'methyl protons' ppm 0.0 external indirect cylindrical 'separate NMR sample tube similar to the experimental one' Parallel 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4bhp/ebi/T127128N_cGMP_1.str.csh' loop_ _Experiment_label HNCA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CAMP RECEPTOR PROTEIN' _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 1 1 VAL CA C 62.051 0.3 1 2 1 1 VAL CB C 31.710 0.3 1 3 1 1 VAL N N 125.678 0.3 1 4 2 2 LEU CA C 54.707 0.3 1 5 2 2 LEU CB C 41.131 0.3 1 6 2 2 LEU N N 125.531 0.3 1 7 3 3 GLY CA C 44.692 0.3 1 8 3 3 GLY N N 110.121 0.3 1 9 4 4 LYS CA C 53.590 0.3 1 10 4 4 LYS CB C 31.675 0.3 1 11 4 4 LYS N N 122.324 0.3 1 12 6 6 GLN CA C 55.429 0.3 1 13 6 6 GLN CB C 28.586 0.3 1 14 6 6 GLN N N 120.921 0.3 1 15 7 7 THR CA C 61.384 0.3 1 16 7 7 THR CB C 69.396 0.3 1 17 7 7 THR N N 116.171 0.3 1 18 8 8 ASP CA C 51.016 0.3 1 19 8 8 ASP CB C 41.162 0.3 1 20 8 8 ASP N N 124.003 0.3 1 21 10 10 THR CA C 66.338 0.3 1 22 10 10 THR N N 117.451 0.3 1 23 11 11 LEU CA C 57.304 0.3 1 24 11 11 LEU N N 123.994 0.3 1 25 12 12 GLU CA C 59.326 0.3 1 26 12 12 GLU CB C 28.660 0.3 1 27 12 12 GLU N N 119.074 0.3 1 28 13 13 TRP CA C 60.513 0.3 1 29 13 13 TRP N N 121.359 0.3 1 30 14 14 PHE N N 123.704 0.3 1 31 15 15 LEU CA C 57.600 0.3 1 32 15 15 LEU CB C 40.093 0.3 1 33 15 15 LEU N N 119.914 0.3 1 34 16 16 SER CA C 60.419 0.3 1 35 16 16 SER CB C 62.051 0.3 1 36 16 16 SER N N 114.827 0.3 1 37 17 17 HIS CA C 56.413 0.3 1 38 17 17 HIS CB C 30.003 0.3 1 39 17 17 HIS N N 118.569 0.3 1 40 18 18 CYS N N 116.914 0.3 1 41 19 19 HIS CA C 54.105 0.3 1 42 19 19 HIS CB C 30.057 0.3 1 43 19 19 HIS N N 118.636 0.3 1 44 20 20 ILE CA C 59.826 0.3 1 45 20 20 ILE CB C 36.383 0.3 1 46 20 20 ILE N N 126.925 0.3 1 47 21 21 HIS CA C 53.669 0.3 1 48 21 21 HIS CB C 32.229 0.3 1 49 21 21 HIS N N 127.223 0.3 1 50 22 22 LYS CA C 55.061 0.3 1 51 22 22 LYS CB C 32.410 0.3 1 52 22 22 LYS N N 123.700 0.3 1 53 23 23 TYR CA C 55.004 0.3 1 54 23 23 TYR CB C 39.944 0.3 1 55 23 23 TYR N N 122.958 0.3 1 56 25 25 SER CA C 59.934 0.3 1 57 25 25 SER N N 116.169 0.3 1 58 26 26 LYS CA C 58.868 0.3 1 59 26 26 LYS CB C 29.039 0.3 1 60 26 26 LYS N N 116.971 0.3 1 61 27 27 SER CA C 59.084 0.3 1 62 27 27 SER CB C 64.054 0.3 1 63 27 27 SER N N 115.447 0.3 1 64 28 28 THR CA C 63.290 0.3 1 65 28 28 THR CB C 68.078 0.3 1 66 28 28 THR N N 121.388 0.3 1 67 29 29 LEU CA C 57.304 0.3 1 68 29 29 LEU CB C 42.467 0.3 1 69 29 29 LEU N N 128.231 0.3 1 70 31 31 HIS CA C 53.669 0.3 1 71 31 31 HIS CB C 29.484 0.3 1 72 31 31 HIS N N 125.399 0.3 1 73 32 32 GLN N N 118.765 0.3 1 74 33 33 GLY CA C 44.545 0.3 1 75 33 33 GLY N N 114.011 0.3 1 76 34 34 GLU CA C 55.160 0.3 1 77 34 34 GLU N N 118.793 0.3 1 78 35 35 LYS N N 122.020 0.3 1 79 36 36 ALA CA C 52.111 0.3 1 80 36 36 ALA CB C 18.801 0.3 1 81 36 36 ALA N N 128.816 0.3 1 82 38 38 THR N N 113.568 0.3 1 83 39 39 LEU N N 126.956 0.3 1 84 40 40 TYR CA C 58.076 0.3 1 85 40 40 TYR CB C 41.235 0.3 1 86 40 40 TYR N N 120.831 0.3 1 87 43 43 VAL CA C 59.198 0.3 1 88 43 43 VAL N N 118.333 0.3 1 89 44 44 LYS C C 174.586 0.3 1 90 44 44 LYS CA C 61.414 0.3 1 91 44 44 LYS N N 116.530 0.3 1 92 45 45 GLY C C 174.140 0.3 1 93 45 45 GLY CA C 43.653 0.3 1 94 45 45 GLY N N 112.843 0.3 1 95 46 46 SER C C 174.140 0.3 1 96 46 46 SER CA C 56.413 0.3 1 97 46 46 SER CB C 65.761 0.3 1 98 46 46 SER N N 109.918 0.3 1 99 47 47 VAL CA C 58.268 0.3 1 100 47 47 VAL CB C 33.861 0.3 1 101 47 47 VAL N N 115.662 0.3 1 102 50 50 LEU C C 174.222 0.3 1 103 50 50 LEU CA C 54.262 0.3 1 104 50 50 LEU CB C 45.063 0.3 1 105 50 50 LEU N N 126.550 0.3 1 106 51 51 ILE C C 174.276 0.3 1 107 51 51 ILE CA C 59.307 0.3 1 108 51 51 ILE CB C 41.131 0.3 1 109 51 51 ILE N N 114.805 0.3 1 110 52 52 LYS C C 176.509 0.3 1 111 52 52 LYS CA C 54.179 0.3 1 112 52 52 LYS CB C 35.131 0.3 1 113 52 52 LYS N N 120.271 0.3 1 114 53 53 ASP C C 178.340 0.3 1 115 53 53 ASP CA C 51.678 0.3 1 116 53 53 ASP N N 123.021 0.3 1 117 54 54 GLU CA C 58.268 0.3 1 118 54 54 GLU CB C 28.445 0.3 1 119 54 54 GLU N N 117.762 0.3 1 120 55 55 GLU C C 177.462 0.3 1 121 55 55 GLU CA C 64.887 0.3 1 122 55 55 GLU CB C 30.793 0.3 1 123 55 55 GLU N N 117.323 0.3 1 124 56 56 GLY C C 174.702 0.3 1 125 56 56 GLY CA C 46.363 0.3 1 126 56 56 GLY N N 108.514 0.3 1 127 57 57 LYS C C 176.212 0.3 1 128 57 57 LYS CA C 54.138 0.3 1 129 57 57 LYS CB C 38.376 0.3 1 130 57 57 LYS N N 119.056 0.3 1 131 58 58 GLU C C 176.141 0.3 1 132 58 58 GLU CA C 55.502 0.3 1 133 58 58 GLU CB C 30.940 0.3 1 134 58 58 GLU N N 121.721 0.3 1 135 59 59 MET C C 174.123 0.3 1 136 59 59 MET CA C 54.039 0.3 1 137 59 59 MET CB C 34.158 0.3 1 138 59 59 MET N N 123.916 0.3 1 139 60 60 ILE C C 176.036 0.3 1 140 60 60 ILE CA C 60.865 0.3 1 141 60 60 ILE CB C 36.532 0.3 1 142 60 60 ILE N N 125.552 0.3 1 143 61 61 LEU C C 177.100 0.3 1 144 61 61 LEU CA C 55.672 0.3 1 145 61 61 LEU CB C 42.467 0.3 1 146 61 61 LEU N N 128.713 0.3 1 147 62 62 SER C C 171.610 0.3 1 148 62 62 SER CA C 57.201 0.3 1 149 62 62 SER CB C 65.250 0.3 1 150 62 62 SER N N 109.956 0.3 1 151 63 63 TYR C C 178.770 0.3 1 152 63 63 TYR CA C 56.753 0.3 1 153 63 63 TYR CB C 39.250 0.3 1 154 63 63 TYR N N 119.431 0.3 1 155 64 64 LEU C C 175.410 0.3 1 156 64 64 LEU CA C 65.430 0.3 1 157 64 64 LEU CB C 36.970 0.3 1 158 64 64 LEU N N 120.789 0.3 1 159 65 65 ASN C C 173.230 0.3 1 160 65 65 ASN CA C 51.740 0.3 1 161 65 65 ASN CB C 43.060 0.3 1 162 65 65 ASN N N 121.649 0.3 1 163 66 66 GLN C C 176.064 0.3 1 164 66 66 GLN CA C 56.475 0.3 1 165 66 66 GLN CB C 27.541 0.3 1 166 66 66 GLN N N 117.977 0.3 1 167 67 67 GLY CA C 43.368 0.3 1 168 67 67 GLY N N 114.512 0.3 1 169 70 70 ILE N N 119.458 0.3 1 170 72 72 GLU CA C 58.491 0.3 1 171 72 72 GLU CB C 28.742 0.3 1 172 72 72 GLU N N 125.206 0.3 1 173 74 74 GLY C C 173.248 0.3 1 174 74 74 GLY CA C 45.581 0.3 1 175 74 74 GLY N N 104.881 0.3 1 176 75 75 LEU C C 176.282 0.3 1 177 75 75 LEU CA C 55.648 0.3 1 178 75 75 LEU N N 119.424 0.3 1 179 76 76 PHE C C 174.867 0.3 1 180 76 76 PHE CA C 57.749 0.3 1 181 76 76 PHE CB C 39.054 0.3 1 182 76 76 PHE N N 113.112 0.3 1 183 77 77 GLU C C 174.305 0.3 1 184 77 77 GLU CA C 54.883 0.3 1 185 77 77 GLU CB C 30.162 0.3 1 186 77 77 GLU N N 120.114 0.3 1 187 78 78 GLU C C 178.056 0.3 1 188 78 78 GLU CA C 56.809 0.3 1 189 78 78 GLU N N 123.230 0.3 1 190 79 79 GLY CA C 45.582 0.3 1 191 79 79 GLY N N 111.713 0.3 1 192 80 80 GLN CA C 55.355 0.3 1 193 80 80 GLN CB C 29.028 0.3 1 194 80 80 GLN N N 120.443 0.3 1 195 81 81 GLU CA C 54.473 0.3 1 196 81 81 GLU CB C 30.278 0.3 1 197 81 81 GLU N N 122.381 0.3 1 198 82 82 ARG CA C 54.633 0.3 1 199 82 82 ARG CB C 29.262 0.3 1 200 82 82 ARG N N 120.358 0.3 1 201 83 83 SER CA C 59.032 0.3 1 202 83 83 SER CB C 63.518 0.3 1 203 83 83 SER N N 121.219 0.3 1 204 84 84 ALA CA C 50.835 0.3 1 205 84 84 ALA CB C 20.982 0.3 1 206 84 84 ALA N N 121.799 0.3 1 207 85 85 TRP C C 174.970 0.3 1 208 85 85 TRP CA C 56.562 0.3 1 209 85 85 TRP CB C 30.226 0.3 1 210 85 85 TRP N N 119.141 0.3 1 211 86 86 VAL C C 174.775 0.3 1 212 86 86 VAL CA C 60.650 0.3 1 213 86 86 VAL CB C 33.366 0.3 1 214 86 86 VAL N N 119.873 0.3 1 215 87 87 ARG C C 174.649 0.3 1 216 87 87 ARG CA C 53.223 0.3 1 217 87 87 ARG CB C 33.787 0.3 1 218 87 87 ARG N N 129.318 0.3 1 219 88 88 ALA C C 177.679 0.3 1 220 88 88 ALA CA C 53.075 0.3 1 221 88 88 ALA CB C 18.060 0.3 1 222 88 88 ALA N N 128.866 0.3 1 223 89 89 LYS C C 176.703 0.3 1 224 89 89 LYS CA C 56.934 0.3 1 225 89 89 LYS CB C 32.076 0.3 1 226 89 89 LYS N N 129.753 0.3 1 227 90 90 THR C C 173.776 0.3 1 228 90 90 THR N N 110.090 0.3 1 229 91 91 ALA C C 180.157 0.3 1 230 91 91 ALA CA C 53.517 0.3 1 231 91 91 ALA CB C 16.967 0.3 1 232 91 91 ALA N N 121.883 0.3 1 233 92 92 CYS C C 173.837 0.3 1 234 92 92 CYS CA C 56.859 0.3 1 235 92 92 CYS CB C 31.339 0.3 1 236 92 92 CYS N N 121.206 0.3 1 237 93 93 GLU CA C 55.449 0.3 1 238 93 93 GLU CB C 31.265 0.3 1 239 93 93 GLU N N 124.902 0.3 1 240 96 96 GLU CA C 54.031 0.3 1 241 96 96 GLU CB C 32.484 0.3 1 242 96 96 GLU N N 121.672 0.3 1 243 98 98 SER C C 175.652 0.3 1 244 98 98 SER CA C 57.696 0.3 1 245 98 98 SER N N 124.276 0.3 1 246 99 99 TYR C C 178.423 0.3 1 247 99 99 TYR CA C 57.782 0.3 1 248 99 99 TYR CB C 35.573 0.3 1 249 99 99 TYR N N 122.132 0.3 1 250 100 100 LYS C C 179.161 0.3 1 251 100 100 LYS CA C 59.400 0.3 1 252 100 100 LYS CB C 31.822 0.3 1 253 100 100 LYS N N 117.163 0.3 1 254 101 101 LYS C C 179.317 0.3 1 255 101 101 LYS CA C 58.074 0.3 1 256 101 101 LYS CB C 30.827 0.3 1 257 101 101 LYS N N 120.374 0.3 1 258 102 102 PHE C C 176.852 0.3 1 259 102 102 PHE CA C 62.342 0.3 1 260 102 102 PHE CB C 38.367 0.3 1 261 102 102 PHE N N 121.924 0.3 1 262 103 103 ARG C C 178.569 0.3 1 263 103 103 ARG CA C 59.529 0.3 1 264 103 103 ARG CB C 29.187 0.3 1 265 103 103 ARG N N 115.473 0.3 1 266 104 104 GLN C C 179.542 0.3 1 267 104 104 GLN CA C 57.971 0.3 1 268 104 104 GLN CB C 27.407 0.3 1 269 104 104 GLN N N 117.578 0.3 1 270 106 106 ILE C C 175.093 0.3 1 271 106 106 ILE CA C 63.980 0.3 1 272 106 106 ILE CB C 36.903 0.3 1 273 106 106 ILE N N 116.424 0.3 1 274 107 107 GLN C C 174.107 0.3 1 275 107 107 GLN CA C 56.628 0.3 1 276 107 107 GLN CB C 27.629 0.3 1 277 107 107 GLN N N 112.114 0.3 1 278 108 108 VAL C C 176.455 0.3 1 279 108 108 VAL CA C 63.597 0.3 1 280 108 108 VAL N N 116.911 0.3 1 281 109 109 ASN CA C 49.918 0.3 1 282 109 109 ASN CB C 38.056 0.3 1 283 109 109 ASN N N 114.125 0.3 1 284 111 111 ASP C C 179.081 0.3 1 285 111 111 ASP CA C 56.983 0.3 1 286 111 111 ASP CB C 40.304 0.3 1 287 111 111 ASP N N 120.230 0.3 1 288 112 112 ILE C C 176.089 0.3 1 289 112 112 ILE CA C 60.716 0.3 1 290 112 112 ILE CB C 37.496 0.3 1 291 112 112 ILE N N 115.708 0.3 1 292 113 113 LEU C C 178.802 0.3 1 293 113 113 LEU CA C 55.894 0.3 1 294 113 113 LEU CB C 40.167 0.3 1 295 113 113 LEU N N 122.747 0.3 1 296 114 114 MET C C 178.092 0.3 1 297 114 114 MET CA C 58.106 0.3 1 298 114 114 MET CB C 30.204 0.3 1 299 114 114 MET N N 121.969 0.3 1 300 115 115 ARG C C 179.027 0.3 1 301 115 115 ARG CA C 58.077 0.3 1 302 115 115 ARG CB C 28.710 0.3 1 303 115 115 ARG N N 117.677 0.3 1 304 116 116 LEU C C 178.650 0.3 1 305 116 116 LEU CA C 57.897 0.3 1 306 116 116 LEU CB C 40.983 0.3 1 307 116 116 LEU N N 121.334 0.3 1 308 117 117 SER C C 174.834 0.3 1 309 117 117 SER CA C 62.268 0.3 1 310 117 117 SER N N 117.150 0.3 1 311 118 118 ALA C C 180.388 0.3 1 312 118 118 ALA CA C 54.262 0.3 1 313 118 118 ALA CB C 17.318 0.3 1 314 118 118 ALA N N 123.745 0.3 1 315 119 119 GLN CA C 58.808 0.3 1 316 119 119 GLN CB C 26.453 0.3 1 317 119 119 GLN N N 118.327 0.3 1 318 120 120 MET CA C 59.878 0.3 1 319 120 120 MET N N 119.916 0.3 1 320 121 121 ALA C C 179.226 0.3 1 321 121 121 ALA CA C 54.590 0.3 1 322 121 121 ALA CB C 17.824 0.3 1 323 121 121 ALA N N 121.062 0.3 1 324 122 122 ARG C C 178.853 0.3 1 325 122 122 ARG CA C 58.723 0.3 1 326 122 122 ARG CB C 28.991 0.3 1 327 122 122 ARG N N 118.210 0.3 1 328 123 123 ARG C C 178.673 0.3 1 329 123 123 ARG CA C 58.274 0.3 1 330 123 123 ARG N N 119.649 0.3 1 331 124 124 LEU C C 178.968 0.3 1 332 124 124 LEU CA C 65.565 0.3 1 333 124 124 LEU CB C 31.239 0.3 1 334 124 124 LEU N N 118.946 0.3 1 335 125 125 GLN N N 121.754 0.3 1 336 126 126 VAL N N 120.111 0.3 1 337 128 128 ILE CA C 62.265 0.3 1 338 128 128 ILE N N 119.232 0.3 1 339 129 129 GLU CA C 49.325 0.3 1 340 129 129 GLU CB C 28.366 0.3 1 341 129 129 GLU N N 120.837 0.3 1 342 131 131 VAL C C 176.686 0.3 1 343 131 131 VAL CA C 55.558 0.3 1 344 131 131 VAL N N 118.490 0.3 1 345 132 132 GLY C C 172.899 0.3 1 346 132 132 GLY CA C 44.766 0.3 1 347 132 132 GLY N N 109.052 0.3 1 348 133 133 ASN CA C 53.816 0.3 1 349 133 133 ASN CB C 32.690 0.3 1 350 133 133 ASN N N 120.634 0.3 1 351 134 134 LEU C C 177.358 0.3 1 352 134 134 LEU CA C 55.533 0.3 1 353 134 134 LEU CB C 41.537 0.3 1 354 134 134 LEU N N 120.297 0.3 1 355 135 135 ALA C C 177.459 0.3 1 356 135 135 ALA CA C 52.781 0.3 1 357 135 135 ALA CB C 18.291 0.3 1 358 135 135 ALA N N 121.773 0.3 1 359 136 136 PHE C C 175.725 0.3 1 360 136 136 PHE CA C 56.765 0.3 1 361 136 136 PHE CB C 38.346 0.3 1 362 136 136 PHE N N 116.933 0.3 1 363 137 137 LEU C C 176.124 0.3 1 364 137 137 LEU CA C 54.584 0.3 1 365 137 137 LEU CB C 41.502 0.3 1 366 137 137 LEU N N 122.833 0.3 1 367 138 138 ASP CA C 55.317 0.3 1 368 138 138 ASP CB C 41.583 0.3 1 369 138 138 ASP N N 126.383 0.3 1 stop_ save_