data_19144 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A structural model of CAP mutant (T127L and S128I) in the apo state ; _BMRB_accession_number 19144 _BMRB_flat_file_name bmr19144.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" 217 "15N chemical shifts" 122 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 19145 'CAP mutant (T127L and S128I) in cGMP-bound 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 'CAP mutant (T127L and S128I) in the apo state' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CAMP RECEPTOR PROTEIN' $CAMP_RECEPTOR_PROTEIN stop_ _System_molecular_weight 23555.3638 _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 23555.3638 _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 2015-10-14 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 19145 CAMP_RECEPTOR_PROTEIN 100.00 209 100.00 100.00 1.20e-151 BMRB 4388 "Cyclic AMP Receptor Protein" 100.00 209 99.04 99.04 7.99e-150 PDB 1CGP "Catabolite Gene Activator Protein (Cap)DNA COMPLEX + Adenosine-3',5'-Cyclic-Monophosphate" 98.09 205 99.02 99.02 2.80e-146 PDB 1G6N "2.1 Angstrom Structure Of Cap-Camp" 100.00 210 99.04 99.04 6.23e-150 PDB 1HW5 "The CapCRP VARIANT T127LS128A" 100.00 210 99.52 99.52 6.84e-151 PDB 1I5Z "Structure Of Crp-Camp At 1.9 A" 100.00 209 99.04 99.04 7.99e-150 PDB 1I6X "Structure Of A Star Mutant Crp-Camp At 2.2 A" 100.00 209 98.56 98.56 9.78e-149 PDB 1J59 "Catabolite Gene Activator Protein (Cap)DNA COMPLEX + Adenosine-3',5'-Cyclic-Monophosphate" 100.00 209 99.04 99.04 7.99e-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 7.99e-150 PDB 1O3Q "Protein-Dna Recognition And Dna Deformation Revealed In Crystal Structures Of Cap-Dna Complexes" 95.69 200 99.00 99.00 8.36e-143 PDB 1O3R "Protein-Dna Recognition And Dna Deformation Revealed In Crystal Structures Of Cap-Dna Complexes" 95.69 200 99.00 99.00 8.36e-143 PDB 1O3S "Protein-Dna Recognition And Dna Deformation Revealed In Crystal Structures Of Cap-Dna Complexes" 95.69 200 98.50 99.00 2.88e-142 PDB 1O3T "Protein-Dna Recognition And Dna Deformation Revealed In Crystal Structures Of Cap-Dna Complexes" 95.69 200 99.00 99.00 8.36e-143 PDB 1RUN "Catabolite Gene Activator Protein (Cap)DNA COMPLEX + Adenosine-3',5'-Cyclic-Monophosphate" 100.00 209 99.04 99.04 7.99e-150 PDB 1RUO "Catabolite Gene Activator Protein (Cap) MutantDNA COMPLEX + Adenosine-3',5'-Cyclic-Monophosphate" 100.00 209 98.56 98.56 1.29e-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 7.99e-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 7.99e-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 7.99e-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 7.99e-150 PDB 2CGP "Catabolite Gene Activator ProteinDNA COMPLEX, ADENOSINE-3', 5'-Cyclic-Monophosphate" 100.00 210 99.04 99.04 6.23e-150 PDB 2GZW "Crystal Structure Of The E.coli Crp-camp Complex" 100.00 209 99.04 99.04 7.99e-150 PDB 2WC2 "Nmr Structure Of Catabolite Activator Protein In The Unliganded State" 100.00 209 99.04 99.04 7.99e-150 PDB 3FWE "Crystal Structure Of The Apo D138l Cap Mutant" 100.00 210 98.56 98.56 1.69e-148 PDB 3HIF "The Crystal Structure Of Apo Wild Type Cap At 3.6 A Resolution." 100.00 210 99.04 99.04 6.23e-150 PDB 3IYD "Three-Dimensional Em Structure Of An Intact Activator-Dependent Transcription Initiation Complex" 100.00 209 99.04 99.04 7.99e-150 PDB 3KCC "Crystal Structure Of D138l Mutant Of Catabolite Gene Activator Protein" 100.00 260 98.56 98.56 9.46e-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 7.99e-150 PDB 3QOP "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 98.56 98.56 6.13e-149 PDB 3RDI "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 98.56 98.56 6.13e-149 PDB 3ROU "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 98.56 98.56 6.13e-149 PDB 3RPQ "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 98.56 98.56 6.13e-149 PDB 3RYP "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 99.04 99.04 6.23e-150 PDB 3RYR "Domain-Domain Flexibility Leads To Allostery Within The Camp Receptor Protein (Crp)" 100.00 210 99.04 99.04 6.23e-150 PDB 4BH9 "A Structural Model Of Cap Mutant (t127l And S128i) In The Apo State" 100.00 209 100.00 100.00 1.20e-151 PDB 4BHP "A Structural Model Of Cap Mutant (t127l And S128i) In Cgmp- Bound State" 99.52 209 100.00 100.00 5.85e-151 PDB 4FT8 "E. Coli Catabolite Activator Protein With Cobalt And Sulfate Ligands" 100.00 209 99.04 99.04 7.99e-150 PDB 4HZF "Structure Of The Wild Type Catabolite Gene Activator Protein" 100.00 222 99.04 99.04 1.67e-149 PDB 4I01 "Structure Of The Mutant Catabolite Gen Activator Protein V140l" 100.00 222 98.56 99.04 5.74e-149 PDB 4I02 "Structure Of The Mutant Catabolite Gene Activator Protein V140a" 100.00 222 98.56 98.56 6.54e-149 PDB 4I09 "Structure Of The Mutant Catabolite Gene Activator Protein V132l" 100.00 222 98.56 99.04 5.74e-149 PDB 4I0A "Structure Of The Mutant Catabolite Gene Activator Protein V132a" 100.00 222 98.56 98.56 6.54e-149 PDB 4I0B "Structure Of The Mutant Catabolite Gene Activator Protein H160l" 100.00 222 98.56 98.56 9.44e-148 PDB 4N9I "Crystal Structure Of Transcription Regulation Protein Crp Complexed With Cgmp" 100.00 210 99.04 99.04 6.23e-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 1.67e-149 DBJ BAB37631 "cyclic AMP receptor protein [Escherichia coli O157:H7 str. Sakai]" 100.00 210 99.04 99.04 6.23e-150 DBJ BAC10627 "CRP [Pectobacterium carotovorum subsp. carotovorum]" 100.00 210 98.56 98.56 5.37e-149 DBJ BAE75576 "cAMP-regulatory protein [Sodalis glossinidius str. 'morsitans']" 100.00 210 98.09 98.56 1.18e-148 DBJ BAE77933 "DNA-binding transcriptional dual regulator [Escherichia coli str. K12 substr. W3110]" 100.00 210 98.56 98.56 4.37e-149 DBJ BAG79143 "cyclic AMP receptor protein [Escherichia coli SE11]" 100.00 210 98.56 98.56 7.14e-149 EMBL CAA04867 "catabolite gene activator protein; cyclic AMP receptor protein [Escherichia coli]" 100.00 210 98.09 99.04 5.68e-149 EMBL CAA61609 "CRP regulatory protein [Dickeya chrysanthemi]" 100.00 210 97.13 98.56 7.92e-148 EMBL CAC07215 "cAMP receptor protein [Klebsiella pneumoniae]" 100.00 210 97.61 98.56 1.32e-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 8.70e-149 EMBL CAE12690 "Catabolite gene activator (cAMP receptor protein) (cAMP-regulatory protein) [Photorhabdus luminescens subsp. laumondii TTO1]" 100.00 210 97.13 98.09 1.65e-147 GB AAA23601 "cAMP receptor protein (crp) [Escherichia coli]" 100.00 210 99.04 99.04 6.23e-150 GB AAA25058 "catabolite activator protein [Enterobacter aerogenes]" 100.00 210 98.56 99.04 1.58e-149 GB AAA26515 "catabolite gene activator protein [Shigella flexneri]" 100.00 210 99.04 99.04 6.23e-150 GB AAA27039 "catabolite gene activator protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 210 98.56 99.04 1.58e-149 GB AAA58154 "cyclic AMP receptor protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 210 99.04 99.04 6.23e-150 PIR A44903 "cAMP receptor protein - Klebsiella pneumoniae" 100.00 210 98.56 99.04 1.58e-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 8.70e-149 REF NP_312235 "cAMP-regulatory protein [Escherichia coli O157:H7 str. Sakai]" 100.00 210 99.04 99.04 6.23e-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 6.23e-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 8.70e-149 REF NP_462369 "cAMP-activated global transcriptional regulator [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 210 98.56 99.04 1.58e-149 REF NP_709132 "DNA-binding transcriptional dual regulator Crp [Shigella flexneri 2a str. 301]" 100.00 210 99.04 99.04 6.23e-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 1.58e-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 1.58e-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 6.23e-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 6.23e-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 6.23e-150 stop_ 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 'purified from the natural source' . . . . . 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_AvanceIII_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ save_VARIAN_VNMRS_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCOCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_3D-15N-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-15N-NOESY _Sample_label $sample_1 save_ save_3D-13C-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-13C-NOESY _Sample_label $sample_1 save_ save_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCOCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_3D-15N-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-15N-NOESY _Sample_label $sample_1 save_ save_3D-13C-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-13C-NOESY _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 [1], ionStrength [500.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 500.000 . mM pH 6.000 . pH pressure 1.000 . 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/4bh9/ebi/CAP_127128_APO_1.str.csh' loop_ _Experiment_label HNCA HNCACB HNCO HNCOCA 3D-15N-NOESY 3D-13C-NOESY 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 C C 176.703 0.3 1 2 1 1 VAL CA C 62.051 0.3 1 3 1 1 VAL N N 125.760 0.3 1 4 2 2 LEU C C 177.745 0.3 1 5 2 2 LEU CA C 54.707 0.3 1 6 2 2 LEU N N 125.596 0.3 1 7 3 3 GLY C C 173.528 0.3 1 8 3 3 GLY CA C 44.692 0.3 1 9 3 3 GLY N N 110.182 0.3 1 10 4 4 LYS CA C 53.590 0.3 1 11 4 4 LYS N N 122.402 0.3 1 12 6 6 GLN C C 176.091 0.3 1 13 6 6 GLN CA C 55.429 0.3 1 14 6 6 GLN N N 121.052 0.3 1 15 7 7 THR C C 173.577 0.3 1 16 7 7 THR CA C 61.384 0.3 1 17 7 7 THR N N 116.264 0.3 1 18 8 8 ASP CA C 51.016 0.3 1 19 8 8 ASP N N 124.003 0.3 1 20 10 10 THR C C 176.273 0.3 1 21 10 10 THR CA C 66.352 0.3 1 22 10 10 THR N N 117.480 0.3 1 23 11 11 LEU C C 178.588 0.3 1 24 11 11 LEU CA C 57.304 0.3 1 25 11 11 LEU N N 124.075 0.3 1 26 12 12 GLU C C 179.398 0.3 1 27 12 12 GLU CA C 59.492 0.3 1 28 12 12 GLU N N 119.184 0.3 1 29 13 13 TRP C C 179.283 0.3 1 30 13 13 TRP CA C 60.629 0.3 1 31 13 13 TRP N N 121.359 0.3 1 32 14 14 PHE C C 177.447 0.3 1 33 14 14 PHE CA C 60.181 0.3 1 34 14 14 PHE N N 123.821 0.3 1 35 15 15 LEU C C 179.828 0.3 1 36 15 15 LEU CA C 57.600 0.3 1 37 15 15 LEU N N 119.914 0.3 1 38 16 16 SER C C 174.553 0.3 1 39 16 16 SER CA C 60.419 0.3 1 40 16 16 SER N N 114.863 0.3 1 41 17 17 HIS C C 177.563 0.3 1 42 17 17 HIS CA C 56.413 0.3 1 43 17 17 HIS N N 118.661 0.3 1 44 18 18 CYS C C 173.826 0.3 1 45 18 18 CYS N N 117.081 0.3 1 46 19 19 HIS C C 174.603 0.3 1 47 19 19 HIS CA C 54.105 0.3 1 48 19 19 HIS N N 118.783 0.3 1 49 20 20 ILE C C 175.380 0.3 1 50 20 20 ILE CA C 59.826 0.3 1 51 20 20 ILE N N 126.925 0.3 1 52 21 21 HIS C C 173.081 0.3 1 53 21 21 HIS CA C 53.669 0.3 1 54 21 21 HIS N N 127.095 0.3 1 55 22 22 LYS C C 175.678 0.3 1 56 22 22 LYS CA C 55.061 0.3 1 57 22 22 LYS N N 123.546 0.3 1 58 23 23 TYR CA C 55.004 0.3 1 59 23 23 TYR N N 122.736 0.3 1 60 25 25 SER C C 174.685 0.3 1 61 25 25 SER N N 116.202 0.3 1 62 26 26 LYS C C 175.760 0.3 1 63 26 26 LYS CA C 58.837 0.3 1 64 26 26 LYS N N 117.037 0.3 1 65 27 27 SER C C 173.743 0.3 1 66 27 27 SER CA C 59.084 0.3 1 67 27 27 SER N N 115.567 0.3 1 68 28 28 THR C C 173.627 0.3 1 69 28 28 THR CA C 63.353 0.3 1 70 28 28 THR N N 121.191 0.3 1 71 29 29 LEU CA C 57.492 0.3 1 72 29 29 LEU N N 128.776 0.3 1 73 31 31 HIS CA C 53.669 0.3 1 74 31 31 HIS N N 124.807 0.3 1 75 33 33 GLY C C 173.726 0.3 1 76 33 33 GLY CA C 44.545 0.3 1 77 33 33 GLY N N 114.416 0.3 1 78 34 34 GLU C C 175.876 0.3 1 79 34 34 GLU CA C 55.160 0.3 1 80 34 34 GLU N N 119.275 0.3 1 81 35 35 LYS C C 176.572 0.3 1 82 35 35 LYS N N 122.394 0.3 1 83 36 36 ALA CA C 52.111 0.3 1 84 36 36 ALA N N 128.738 0.3 1 85 38 38 THR CA C 60.733 0.3 1 86 38 38 THR N N 114.589 0.3 1 87 39 39 LEU C C 179.208 0.3 1 88 39 39 LEU N N 126.956 0.3 1 89 40 40 TYR CA C 58.076 0.3 1 90 40 40 TYR N N 121.419 0.3 1 91 41 41 TYR N N 118.354 0.3 1 92 43 43 VAL C C 175.992 0.3 1 93 43 43 VAL CA C 59.198 0.3 1 94 43 43 VAL N N 118.333 0.3 1 95 44 44 LYS C C 174.586 0.3 1 96 44 44 LYS CA C 61.414 0.3 1 97 44 44 LYS N N 116.643 0.3 1 98 45 45 GLY C C 171.180 0.3 1 99 45 45 GLY CA C 43.653 0.3 1 100 45 45 GLY N N 112.843 0.3 1 101 46 46 SER C C 174.140 0.3 1 102 46 46 SER CA C 56.413 0.3 1 103 46 46 SER N N 110.065 0.3 1 104 47 47 VAL CA C 58.268 0.3 1 105 47 47 VAL N N 116.327 0.3 1 106 50 50 LEU C C 174.222 0.3 1 107 50 50 LEU CA C 54.262 0.3 1 108 50 50 LEU N N 127.172 0.3 1 109 51 51 ILE C C 174.422 0.3 1 110 51 51 ILE CA C 59.307 0.3 1 111 51 51 ILE N N 114.548 0.3 1 112 52 52 LYS C C 176.422 0.3 1 113 52 52 LYS CA C 54.179 0.3 1 114 52 52 LYS N N 120.470 0.3 1 115 53 53 ASP C C 178.340 0.3 1 116 53 53 ASP N N 123.383 0.3 1 117 54 54 GLU C C 178.952 0.3 1 118 54 54 GLU CA C 58.268 0.3 1 119 54 54 GLU N N 117.910 0.3 1 120 55 55 GLU C C 177.579 0.3 1 121 55 55 GLU CA C 64.887 0.3 1 122 55 55 GLU N N 117.323 0.3 1 123 56 56 GLY C C 174.702 0.3 1 124 56 56 GLY CA C 46.363 0.3 1 125 56 56 GLY N N 107.842 0.3 1 126 57 57 LYS C C 176.074 0.3 1 127 57 57 LYS CA C 54.138 0.3 1 128 57 57 LYS N N 118.764 0.3 1 129 58 58 GLU C C 176.141 0.3 1 130 58 58 GLU CA C 55.502 0.3 1 131 58 58 GLU N N 121.591 0.3 1 132 59 59 MET C C 174.123 0.3 1 133 59 59 MET CA C 54.039 0.3 1 134 59 59 MET N N 123.837 0.3 1 135 60 60 ILE C C 175.942 0.3 1 136 60 60 ILE CA C 60.865 0.3 1 137 60 60 ILE N N 125.960 0.3 1 138 61 61 LEU C C 177.100 0.3 1 139 61 61 LEU CA C 55.672 0.3 1 140 61 61 LEU N N 129.060 0.3 1 141 62 62 SER C C 171.461 0.3 1 142 62 62 SER CA C 57.201 0.3 1 143 62 62 SER N N 109.941 0.3 1 144 63 63 TYR C C 175.565 0.3 1 145 63 63 TYR CA C 56.753 0.3 1 146 63 63 TYR N N 119.871 0.3 1 147 64 64 LEU C C 175.446 0.3 1 148 64 64 LEU N N 122.399 0.3 1 149 65 65 ASN C C 173.230 0.3 1 150 65 65 ASN CA C 51.740 0.3 1 151 65 65 ASN N N 121.966 0.3 1 152 66 66 GLN C C 176.124 0.3 1 153 66 66 GLN CA C 56.475 0.3 1 154 66 66 GLN N N 118.079 0.3 1 155 67 67 GLY C C 173.313 0.3 1 156 67 67 GLY CA C 43.508 0.3 1 157 67 67 GLY N N 114.718 0.3 1 158 68 68 ASP CA C 53.378 0.3 1 159 68 68 ASP N N 120.011 0.3 1 160 70 70 ILE C C 177.960 0.3 1 161 70 70 ILE N N 118.019 0.3 1 162 71 71 GLY C C 176.389 0.3 1 163 71 71 GLY CA C 45.840 0.3 1 164 71 71 GLY N N 112.313 0.3 1 165 72 72 GLU CA C 58.491 0.3 1 166 72 72 GLU N N 125.206 0.3 1 167 74 74 GLY C C 173.693 0.3 1 168 74 74 GLY CA C 45.581 0.3 1 169 74 74 GLY N N 105.608 0.3 1 170 75 75 LEU C C 176.392 0.3 1 171 75 75 LEU CA C 55.648 0.3 1 172 75 75 LEU N N 120.393 0.3 1 173 76 76 PHE C C 174.867 0.3 1 174 76 76 PHE CA C 57.749 0.3 1 175 76 76 PHE N N 113.537 0.3 1 176 77 77 GLU C C 174.305 0.3 1 177 77 77 GLU CA C 54.883 0.3 1 178 77 77 GLU N N 120.448 0.3 1 179 78 78 GLU C C 176.207 0.3 1 180 78 78 GLU N N 123.245 0.3 1 181 79 79 GLY C C 175.628 0.3 1 182 79 79 GLY CA C 45.582 0.3 1 183 79 79 GLY N N 112.122 0.3 1 184 80 80 GLN C C 175.628 0.3 1 185 80 80 GLN CA C 55.355 0.3 1 186 80 80 GLN N N 120.443 0.3 1 187 81 81 GLU C C 177.331 0.3 1 188 81 81 GLU CA C 54.473 0.3 1 189 81 81 GLU N N 122.381 0.3 1 190 82 82 ARG C C 178.373 0.3 1 191 82 82 ARG CA C 54.633 0.3 1 192 82 82 ARG N N 120.358 0.3 1 193 83 83 SER C C 172.916 0.3 1 194 83 83 SER CA C 59.032 0.3 1 195 83 83 SER N N 121.219 0.3 1 196 84 84 ALA C C 175.727 0.3 1 197 84 84 ALA CA C 50.835 0.3 1 198 84 84 ALA N N 122.902 0.3 1 199 85 85 TRP C C 175.793 0.3 1 200 85 85 TRP CA C 56.562 0.3 1 201 85 85 TRP N N 119.141 0.3 1 202 86 86 VAL C C 174.950 0.3 1 203 86 86 VAL CA C 60.650 0.3 1 204 86 86 VAL N N 119.270 0.3 1 205 87 87 ARG C C 174.735 0.3 1 206 87 87 ARG CA C 53.223 0.3 1 207 87 87 ARG N N 129.152 0.3 1 208 88 88 ALA C C 177.679 0.3 1 209 88 88 ALA CA C 53.075 0.3 1 210 88 88 ALA N N 128.926 0.3 1 211 89 89 LYS C C 176.703 0.3 1 212 89 89 LYS CA C 56.934 0.3 1 213 89 89 LYS N N 129.753 0.3 1 214 90 90 THR C C 173.776 0.3 1 215 90 90 THR CA C 59.079 0.3 1 216 90 90 THR N N 110.073 0.3 1 217 91 91 ALA C C 180.093 0.3 1 218 91 91 ALA CA C 53.517 0.3 1 219 91 91 ALA N N 122.027 0.3 1 220 92 92 CYS C C 173.759 0.3 1 221 92 92 CYS CA C 56.859 0.3 1 222 92 92 CYS N N 121.134 0.3 1 223 93 93 GLU CA C 55.449 0.3 1 224 93 93 GLU N N 124.902 0.3 1 225 96 96 GLU CA C 54.031 0.3 1 226 96 96 GLU N N 121.843 0.3 1 227 98 98 SER C C 175.711 0.3 1 228 98 98 SER CA C 57.699 0.3 1 229 98 98 SER N N 124.136 0.3 1 230 99 99 TYR C C 178.423 0.3 1 231 99 99 TYR CA C 57.782 0.3 1 232 99 99 TYR N N 122.118 0.3 1 233 100 100 LYS C C 179.183 0.3 1 234 100 100 LYS CA C 59.400 0.3 1 235 100 100 LYS N N 117.251 0.3 1 236 101 101 LYS C C 179.349 0.3 1 237 101 101 LYS CA C 58.074 0.3 1 238 101 101 LYS N N 120.374 0.3 1 239 102 102 PHE C C 176.852 0.3 1 240 102 102 PHE CA C 62.342 0.3 1 241 102 102 PHE N N 122.093 0.3 1 242 103 103 ARG C C 178.704 0.3 1 243 103 103 ARG CA C 59.529 0.3 1 244 103 103 ARG N N 115.680 0.3 1 245 104 104 GLN CA C 58.122 0.3 1 246 104 104 GLN N N 117.688 0.3 1 247 105 105 LEU C C 179.415 0.3 1 248 105 105 LEU CA C 57.378 0.3 1 249 105 105 LEU N N 120.143 0.3 1 250 106 106 ILE C C 175.297 0.3 1 251 106 106 ILE CA C 63.980 0.3 1 252 106 106 ILE N N 116.452 0.3 1 253 107 107 GLN C C 174.107 0.3 1 254 107 107 GLN CA C 56.784 0.3 1 255 107 107 GLN N N 112.579 0.3 1 256 108 108 VAL C C 176.455 0.3 1 257 108 108 VAL CA C 63.597 0.3 1 258 108 108 VAL N N 117.034 0.3 1 259 109 109 ASN CA C 49.918 0.3 1 260 109 109 ASN N N 114.538 0.3 1 261 111 111 ASP C C 179.150 0.3 1 262 111 111 ASP CA C 56.983 0.3 1 263 111 111 ASP N N 120.248 0.3 1 264 112 112 ILE C C 176.240 0.3 1 265 112 112 ILE CA C 60.716 0.3 1 266 112 112 ILE N N 116.070 0.3 1 267 113 113 LEU C C 178.886 0.3 1 268 113 113 LEU CA C 55.894 0.3 1 269 113 113 LEU N N 122.993 0.3 1 270 114 114 MET C C 178.092 0.3 1 271 114 114 MET CA C 58.182 0.3 1 272 114 114 MET N N 122.102 0.3 1 273 115 115 ARG C C 179.051 0.3 1 274 115 115 ARG CA C 58.077 0.3 1 275 115 115 ARG N N 117.896 0.3 1 276 116 116 LEU C C 178.704 0.3 1 277 116 116 LEU CA C 57.897 0.3 1 278 116 116 LEU N N 121.484 0.3 1 279 117 117 SER C C 174.834 0.3 1 280 117 117 SER CA C 62.268 0.3 1 281 117 117 SER N N 117.347 0.3 1 282 118 118 ALA C C 180.324 0.3 1 283 118 118 ALA CA C 54.262 0.3 1 284 118 118 ALA N N 123.873 0.3 1 285 119 119 GLN C C 178.820 0.3 1 286 119 119 GLN CA C 58.808 0.3 1 287 119 119 GLN N N 118.094 0.3 1 288 120 120 MET C C 177.348 0.3 1 289 120 120 MET CA C 59.878 0.3 1 290 120 120 MET N N 119.916 0.3 1 291 121 121 ALA C C 179.299 0.3 1 292 121 121 ALA CA C 54.590 0.3 1 293 121 121 ALA N N 121.062 0.3 1 294 122 122 ARG C C 178.853 0.3 1 295 122 122 ARG CA C 58.855 0.3 1 296 122 122 ARG N N 118.646 0.3 1 297 123 123 ARG C C 178.853 0.3 1 298 123 123 ARG CA C 58.532 0.3 1 299 123 123 ARG N N 119.680 0.3 1 300 124 124 LEU C C 178.968 0.3 1 301 124 124 LEU CA C 65.725 0.3 1 302 124 124 LEU N N 118.989 0.3 1 303 125 125 GLN C C 178.968 0.3 1 304 125 125 GLN CA C 57.594 0.3 1 305 125 125 GLN N N 121.427 0.3 1 306 126 126 VAL C C 176.504 0.3 1 307 126 126 VAL N N 120.122 0.3 1 308 127 127 LEU C C 178.770 0.3 1 309 127 127 LEU CA C 57.897 0.3 1 310 127 127 LEU N N 119.232 0.3 1 311 128 128 ILE C C 178.671 0.3 1 312 128 128 ILE CA C 65.569 0.3 1 313 128 128 ILE N N 120.789 0.3 1 314 129 129 GLU CA C 58.750 0.3 1 315 129 129 GLU N N 119.854 0.3 1 316 131 131 VAL C C 176.686 0.3 1 317 131 131 VAL CA C 55.672 0.3 1 318 131 131 VAL N N 118.490 0.3 1 319 132 132 GLY C C 172.899 0.3 1 320 132 132 GLY CA C 44.878 0.3 1 321 132 132 GLY N N 109.098 0.3 1 322 133 133 ASN C C 176.273 0.3 1 323 133 133 ASN CA C 53.517 0.3 1 324 133 133 ASN N N 120.634 0.3 1 325 134 134 LEU C C 177.464 0.3 1 326 134 134 LEU CA C 55.533 0.3 1 327 134 134 LEU N N 120.297 0.3 1 328 135 135 ALA C C 177.546 0.3 1 329 135 135 ALA CA C 52.781 0.3 1 330 135 135 ALA N N 121.384 0.3 1 331 136 136 PHE C C 175.661 0.3 1 332 136 136 PHE CA C 56.608 0.3 1 333 136 136 PHE N N 117.080 0.3 1 334 137 137 LEU C C 176.124 0.3 1 335 137 137 LEU CA C 54.781 0.3 1 336 137 137 LEU N N 122.811 0.3 1 337 138 138 ASP C C 175.661 0.3 1 338 138 138 ASP CA C 55.317 0.3 1 339 138 138 ASP N N 126.453 0.3 1 stop_ save_