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_