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_