data_966
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
High Resolution Nuclear Magnetic Resonance Studies of the Active Site of
Chymotrypsin II. Polarization of Histidine 57 by Substrate Analogues and
Competitive Inhibitors
;
_BMRB_accession_number 966
_BMRB_flat_file_name bmr966.str
_Entry_type update
_Submission_date 1995-07-31
_Accession_date 1996-03-25
_Entry_origination BMRB
_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 Robillard G. . .
2 Shulman R. G. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 1
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-06-11 revision BMRB 'Complete natural source information'
1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format'
1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format'
1995-07-31 original BMRB 'Last release in original BMRB flat-file format'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full
;
Robillard, G., Shulman, R.G.,
"High Resolution Nuclear Magnetic Resonance Studies of the Active Site of
Chymotrypsin II. Polarization of Histidine 57 by Substrate Analogues
and Competitive Inhibitors,"
J. Mol. Biol. 86, 541-558 (1974).
;
_Citation_title
;
High Resolution Nuclear Magnetic Resonance Studies of the Active Site of
Chymotrypsin II. Polarization of Histidine 57 by Substrate Analogues and
Competitive Inhibitors
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Robillard G. . .
2 Shulman R. G. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_volume 86
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 541
_Page_last 558
_Year 1974
_Details .
save_
##################################
# Molecular system description #
##################################
save_system_chymotrypsinogen_A
_Saveframe_category molecular_system
_Mol_system_name 'chymotrypsinogen A'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'chymotrypsinogen A' $chymotrypsinogen_A
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic ?
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_chymotrypsinogen_A
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'chymotrypsinogen A'
_Molecular_mass .
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 245
_Mol_residue_sequence
;
CGVPAIQPVLSGLSRIVNGE
EAVPGSWPWQVSLQDKTGFH
FCGGSLINENWVVTAAHCGV
TTSDVVVAGEFDQGSSSEKI
QKLKIAKVFKNSKYNSLTIN
NDITLLKLSTAASFSQTVSA
VCLPSASDDFAAGTTCVVTG
WGLTRYTNANTPDRLQQASL
PLLSNTNCKKYWGTKIKDAM
ICAGASGVSSCMGDSGGPLV
CKKNGAWTLVGIVSWGSSTC
STSTPGVYARVTALVNWVQQ
TLAAN
;
loop_
_Residue_seq_code
_Residue_label
1 CYS 2 GLY 3 VAL 4 PRO 5 ALA
6 ILE 7 GLN 8 PRO 9 VAL 10 LEU
11 SER 12 GLY 13 LEU 14 SER 15 ARG
16 ILE 17 VAL 18 ASN 19 GLY 20 GLU
21 GLU 22 ALA 23 VAL 24 PRO 25 GLY
26 SER 27 TRP 28 PRO 29 TRP 30 GLN
31 VAL 32 SER 33 LEU 34 GLN 35 ASP
36 LYS 37 THR 38 GLY 39 PHE 40 HIS
41 PHE 42 CYS 43 GLY 44 GLY 45 SER
46 LEU 47 ILE 48 ASN 49 GLU 50 ASN
51 TRP 52 VAL 53 VAL 54 THR 55 ALA
56 ALA 57 HIS 58 CYS 59 GLY 60 VAL
61 THR 62 THR 63 SER 64 ASP 65 VAL
66 VAL 67 VAL 68 ALA 69 GLY 70 GLU
71 PHE 72 ASP 73 GLN 74 GLY 75 SER
76 SER 77 SER 78 GLU 79 LYS 80 ILE
81 GLN 82 LYS 83 LEU 84 LYS 85 ILE
86 ALA 87 LYS 88 VAL 89 PHE 90 LYS
91 ASN 92 SER 93 LYS 94 TYR 95 ASN
96 SER 97 LEU 98 THR 99 ILE 100 ASN
101 ASN 102 ASP 103 ILE 104 THR 105 LEU
106 LEU 107 LYS 108 LEU 109 SER 110 THR
111 ALA 112 ALA 113 SER 114 PHE 115 SER
116 GLN 117 THR 118 VAL 119 SER 120 ALA
121 VAL 122 CYS 123 LEU 124 PRO 125 SER
126 ALA 127 SER 128 ASP 129 ASP 130 PHE
131 ALA 132 ALA 133 GLY 134 THR 135 THR
136 CYS 137 VAL 138 VAL 139 THR 140 GLY
141 TRP 142 GLY 143 LEU 144 THR 145 ARG
146 TYR 147 THR 148 ASN 149 ALA 150 ASN
151 THR 152 PRO 153 ASP 154 ARG 155 LEU
156 GLN 157 GLN 158 ALA 159 SER 160 LEU
161 PRO 162 LEU 163 LEU 164 SER 165 ASN
166 THR 167 ASN 168 CYS 169 LYS 170 LYS
171 TYR 172 TRP 173 GLY 174 THR 175 LYS
176 ILE 177 LYS 178 ASP 179 ALA 180 MET
181 ILE 182 CYS 183 ALA 184 GLY 185 ALA
186 SER 187 GLY 188 VAL 189 SER 190 SER
191 CYS 192 MET 193 GLY 194 ASP 195 SER
196 GLY 197 GLY 198 PRO 199 LEU 200 VAL
201 CYS 202 LYS 203 LYS 204 ASN 205 GLY
206 ALA 207 TRP 208 THR 209 LEU 210 VAL
211 GLY 212 ILE 213 VAL 214 SER 215 TRP
216 GLY 217 SER 218 SER 219 THR 220 CYS
221 SER 222 THR 223 SER 224 THR 225 PRO
226 GLY 227 VAL 228 TYR 229 ALA 230 ARG
231 VAL 232 THR 233 ALA 234 LEU 235 VAL
236 ASN 237 TRP 238 VAL 239 GLN 240 GLN
241 THR 242 LEU 243 ALA 244 ALA 245 ASN
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-20
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 4865 BCAa 100.00 241 97.96 97.96 8.27e-168
BMRB 6881 bovine_alpha_chymotrypsin 100.00 241 97.96 97.96 9.43e-168
BMRB 960 "chymotrypsinogen A" 100.00 245 100.00 100.00 2.47e-175
BMRB 961 chymotrypsin 93.88 230 100.00 100.00 7.73e-164
BMRB 962 "chymotrypsinogen A" 100.00 245 100.00 100.00 2.47e-175
BMRB 963 chymotrypsin 93.88 230 100.00 100.00 7.73e-164
BMRB 964 "chymotrypsinogen A" 100.00 245 100.00 100.00 2.47e-175
BMRB 965 chymotrypsin 93.88 230 100.00 100.00 7.73e-164
BMRB 967 chymotrypsin 93.88 230 100.00 100.00 7.73e-164
PDB 1AB9 "Crystal Structure Of Bovine Gamma-Chymotrypsin" 53.47 131 99.24 99.24 1.00e-86
PDB 1ACB "Crystal And Molecular Structure Of The Bovine Alpha-Chymotrypsin-Eglin C Complex At 2.0 Angstroms Resolution" 100.00 245 99.59 99.59 9.58e-175
PDB 1AFQ "Crystal Structure Of Bovine Gamma-Chymotrypsin Complexed With A Synthetic Inhibitor" 53.47 131 99.24 99.24 1.00e-86
PDB 1CA0 "Bovine Chymotrypsin Complexed To Appi" 53.47 131 99.24 99.24 1.00e-86
PDB 1CBW "Bovine Chymotrypsin Complexed To Bpti" 53.47 131 99.24 99.24 1.00e-86
PDB 1CGI "Three-Dimensional Structure Of The Complexes Between Bovine ChymotrypsinogenA And Two Recombinant Variants Of Human Pancreatic " 100.00 245 99.59 99.59 9.58e-175
PDB 1CGJ "Three-Dimensional Structure Of The Complexes Between Bovine ChymotrypsinogenA And Two Recombinant Variants Of Human Pancreatic " 100.00 245 99.59 99.59 9.58e-175
PDB 1CHG "Chymotrypsinogen,2.5 Angstroms Crystal Structure, Comparison With Alpha-Chymotrypsin,And Implications For Zymogen Activation" 100.00 245 99.59 99.59 9.58e-175
PDB 1CHO "Crystal And Molecular Structures Of The Complex Of Alpha- Chymotrypsin With Its Inhibitor Turkey Ovomucoid Third Domain At 1.8 " 53.47 131 99.24 99.24 1.00e-86
PDB 1DLK "Crystal Structure Analysis Of Delta-Chymotrypsin Bound To A Peptidyl Chloromethyl Ketone Inhibitor" 93.88 230 99.57 99.57 4.03e-163
PDB 1EX3 "Crystal Structure Of Bovine Chymotrypsinogen A (Tetragonal)" 100.00 245 99.59 99.59 9.58e-175
PDB 1GCD 'Refined Crystal Structure Of "aged" And "non-Aged" Organophosphoryl Conjugates Of Gamma-Chymotrypsin' 100.00 245 99.59 99.59 9.58e-175
PDB 1GCT "Is Gamma-Chymotrypsin A Tetrapeptide Acyl-Enzyme Adduct Of Gamma- Chymotrypsin?" 53.47 131 99.24 99.24 1.00e-86
PDB 1GG6 "Crystal Stucture Of Gamma Chymotrypsin With N-Acetyl- Phenylalanine Trifluoromethyl Ketone Bound At The Active Site" 53.47 131 99.24 99.24 1.00e-86
PDB 1GGD "Crystal Stucture Of Gamma Chymotrypsin With N-Acetyl-Leucil- Phenylalanine Aldehyde Bound At The Active Site" 53.47 131 99.24 99.24 1.00e-86
PDB 1GHA "A Second Active Site In Chymotrypsin? The X-Ray Crystal Structure Of N-Acetyl-D-Tryptophan Bound To Gamma-Chymotrypsin" 53.47 131 99.24 99.24 1.00e-86
PDB 1GHB "A Second Active Site In Chymotrypsin? The X-Ray Crystal Structure Of N-Acetyl-D-Tryptophan Bound To Gamma-Chymotrypsin" 53.47 131 99.24 99.24 1.00e-86
PDB 1GL0 "Structure Of The Complex Between Bovine Alpha-Chymotrypsin And Pmp-D2v, An Inhibitor From The Insect Locusta Migratoria" 100.00 245 99.59 99.59 9.58e-175
PDB 1GL1 "Structure Of The Complex Between Bovine Alpha-Chymotrypsin And Pmp-C, An Inhibitor From The Insect Locusta Migratoria" 100.00 245 99.59 99.59 9.58e-175
PDB 1GMC "The X-Ray Crystal Structure Of The Tetrahedral Intermediate Of Gamma- Chymotrypsin In Hexane" 53.47 131 99.24 99.24 1.00e-86
PDB 1GMD "X-ray Crystal Structure Of Gamma-chymotrypsin In Hexane" 53.47 131 99.24 99.24 1.00e-86
PDB 1GMH 'Refined Crystal Structure Of "aged" And "non-Aged" Organophosphoryl Conjugates Of Gamma-Chymotrypsin' 53.47 131 99.24 99.24 1.00e-86
PDB 1HJA "Lys 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Alpha-Chymotrypsin" 53.47 131 99.24 99.24 1.00e-86
PDB 1K2I "Crystal Structure Of Gamma-Chymotrypsin In Complex With 7- Hydroxycoumarin" 100.00 245 99.59 99.59 9.58e-175
PDB 1MTN "Bovine Alpha-Chymotrypsin:bpti Crystallization" 53.47 131 99.24 99.24 1.00e-86
PDB 1N8O "Crystal Structure Of A Complex Between Bovine Chymotrypsin And Ecotin" 53.47 131 99.24 99.24 1.00e-86
PDB 1OXG "Crystal Structure Of A Complex Formed Between Organic Solvent Treated Bovine Alpha-Chymotrypsin And Its Autocatalytically Produ" 100.00 245 99.59 99.59 9.58e-175
PDB 1P2M "Structural Consequences Of Accommodation Of Four Non- Cognate Amino-Acid Residues In The S1 Pocket Of Bovine Trypsin And Chymot" 100.00 245 99.59 99.59 9.58e-175
PDB 1P2N "Structural Consequences Of Accommodation Of Four Non- Cognate Amino-acid Residues In The S1 Pocket Of Bovine Trypsin And Chymot" 100.00 245 99.59 99.59 9.58e-175
PDB 1P2O "Structural Consequences Of Accommodation Of Four Non- Cognate Amino-Acid Residues In The S1 Pocket Of Bovine Trypsin And Chymot" 100.00 245 99.59 99.59 9.58e-175
PDB 1P2Q "Structural Consequences Of Accommodation Of Four Non- Cognate Amino-Acid Residues In The S1 Pocket Of Bovine Trypsin And Chymot" 100.00 245 99.59 99.59 9.58e-175
PDB 1T7C "Crystal Structure Of The P1 Glu Bpti Mutant- Bovine Chymotrypsin Complex" 100.00 245 99.59 99.59 9.58e-175
PDB 1T8L "Crystal Structure Of The P1 Met Bpti Mutant- Bovine Chymotrypsin Complex" 100.00 245 99.59 99.59 9.58e-175
PDB 1T8M "Crystal Structure Of The P1 His Bpti Mutant- Bovine Chymotrypsin Complex" 100.00 245 99.59 99.59 9.58e-175
PDB 1T8N "Crystal Structure Of The P1 Thr Bpti Mutant- Bovine Chymotrypsin Complex" 100.00 245 99.59 99.59 9.58e-175
PDB 1T8O "Crystal Structure Of The P1 Trp Bpti Mutant- Bovine Chymotrypsin Complex" 100.00 245 99.59 99.59 9.58e-175
PDB 1VGC "Gamma-Chymotrypsin L-Para-Chloro-1-Acetamido Boronic Acid Inhibitor Complex" 53.47 131 99.24 99.24 1.00e-86
PDB 1YPH "High Resolution Structure Of Bovine Alpha-Chymotrypsin" 53.47 131 99.24 99.24 1.00e-86
PDB 2CGA "Bovine Chymotrypsinogen A. X-Ray Crystal Structure Analysis And Refinement Of A New Crystal Form At 1.8 Angstroms Resolution" 100.00 245 99.59 99.59 9.58e-175
PDB 2CHA "The Structure Of Crystalline Alpha-Chymotrypsin, v.The Atomic Structure Of Tosyl-Alpha-Chymotrypsin At 2 Angstroms Resolution" 53.47 131 99.24 99.24 1.00e-86
PDB 2GCH "Refined Crystal Structure Of Gamma-chymotrypsin At 1.9 Angstroms Resolution" 53.47 131 99.24 99.24 1.00e-86
PDB 2GCT "Structure Of Gamma-Chymotrypsin In The Range Ph 2.0 To Ph 10.5 Suggests That Gamma-Chymotrypsin Is A Covalent Acyl-Enzyme Adduc" 53.47 131 99.24 99.24 1.00e-86
PDB 2GMT "Three-Dimensional Structure Of Chymotrypsin Inactivated With (2s) N- Acetyl-L-Alanyl-L-Phenylalanyl-Chloroethyl Ketone: Implica" 53.47 131 99.24 99.24 1.00e-86
PDB 2P8O "Crystal Structure Of A Benzohydroxamic AcidVANADATE Complex Bound To Chymotrypsin A" 53.47 131 99.24 99.24 1.00e-86
PDB 2VGC "Gamma-Chymotrypsin D-Para-Chloro-1-Acetamido Boronic Acid Inhibitor Complex" 53.47 131 99.24 99.24 1.00e-86
PDB 2Y6T "Molecular Recognition Of Chymotrypsin By The Serine Protease Inhibitor Ecotin From Yersinia Pestis" 100.00 245 99.59 99.59 9.58e-175
PDB 3BG4 "The Crystal Structure Of Guamerin In Complex With Chymotrypsin And The Development Of An Elastase-Specific Inhibitor" 53.47 131 99.24 99.24 1.00e-86
PDB 3GCH "Chemistry Of Caged Enzymes. Binding Of Photoreversible Cinnamates To Chymotrypsin" 53.47 131 99.24 99.24 1.00e-86
PDB 3GCT "Structure Of Gamma-Chymotrypsin In The Range pH 2.0 To pH 10.5 Suggests That Gamma-Chymotrypsin Is A Covalent Acyl-Enzyme Adduc" 53.47 131 99.24 99.24 1.00e-86
PDB 3RU4 "Crystal Structure Of The Bowman-Birk Serine Protease Inhibitor Btci In Complex With Trypsin And Chymotrypsin" 53.47 131 99.24 99.24 1.00e-86
PDB 3T62 "Crystal Structure Of Recombinant Kunitz Type Serine Protease Inhibitor-1 From The Caribbean Sea Anemone Stichodactyla Helianthu" 100.00 245 99.59 99.59 9.58e-175
PDB 3VGC "Gamma-Chymotrypsin L-Naphthyl-1-Acetamido Boronic Acid Acid Inhibitor Complex" 53.47 131 99.24 99.24 1.00e-86
PDB 4CHA "Structure Of Alpha-Chymotrypsin Refined At 1.68 Angstroms Resolution" 53.47 131 99.24 99.24 1.00e-86
PDB 4GCH "Structure And Activity Of Two Photoreversible Cinnamates Bound To Chymotrypsin" 53.47 131 99.24 99.24 1.00e-86
PDB 4Q2K "Bovine Alpha Chymotrypsin Bound To A Cyclic Peptide Inhibitor, 5b" 100.00 245 99.59 99.59 9.58e-175
PDB 4VGC "Gamma-Chymotrypsin D-Naphthyl-1-Acetamido Boronic Acid Inhibitor Complex" 53.47 131 99.24 99.24 1.00e-86
PDB 5CHA "The Refinement And The Structure Of The Dimer Of Alpha- Chymotrypsin At 1.67-Angstroms Resolution" 53.47 131 99.24 99.24 1.00e-86
PDB 5GCH "Chemistry Of Caged Enzymes II. Photoactivation Of Inhibited Chymotrypsin" 53.47 131 99.24 99.24 1.00e-86
PDB 6CHA "Structure Of A Tetrahedral Transition State Complex Of Alpha-Chymotrypsin At 1.8-Angstroms Resolution" 53.47 131 99.24 99.24 1.00e-86
PDB 6GCH "Structure Of Chymotrypsin-Trifluoromethyl Ketone Inhibitor Complexes. Comparison Of Slowly And Rapidly Equilibrating Inhibitors" 53.47 131 99.24 99.24 1.00e-86
PDB 7GCH "Structure Of Chymotrypsin-Trifluoromethyl Ketone Inhibitor Complexes. Comparison Of Slowly And Rapidly Equilibrating Inhibitors" 53.47 131 99.24 99.24 1.00e-86
PDB 8GCH "Gamma-Chymotrypsin Is A Complex Of Alpha-Chymotrypsin With Its Own Autolysis Products" 53.47 131 99.24 99.24 1.00e-86
REF XP_003583409 "PREDICTED: chymotrypsinogen A [Bos taurus]" 100.00 300 99.59 99.59 2.41e-174
REF XP_003587247 "PREDICTED: chymotrypsinogen A [Bos taurus]" 100.00 300 99.59 99.59 2.41e-174
REF XP_005894372 "PREDICTED: chymotrypsinogen A-like [Bos mutus]" 100.00 263 97.96 98.78 2.45e-171
SP P00766 "RecName: Full=Chymotrypsinogen A; Contains: RecName: Full=Chymotrypsin A chain A; Contains: RecName: Full=Chymotrypsin A chain " 100.00 245 99.59 99.59 9.58e-175
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$chymotrypsinogen_A cow 9913 Eukaryota Metazoa Bos taurus
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
$chymotrypsinogen_A 'not available' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_one
_Saveframe_category sample
_Sample_type solution
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_list
_Saveframe_category NMR_spectrometer
_Manufacturer unknown
_Model unknown
_Field_strength 0
_Details 'spectrometer information not available'
save_
#############################
# NMR applied experiments #
#############################
save__1
_Saveframe_category NMR_applied_experiment
_Sample_label $sample_one
save_
#######################
# Sample conditions #
#######################
save_sample_condition_set_one
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 9.5 . na
temperature 277 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_par_set_one
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS H . . ppm 0 . . . . . $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_assignment_data_set_one
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_one
stop_
_Sample_conditions_label $sample_condition_set_one
_Chem_shift_reference_set_label $chem_shift_reference_par_set_one
_Mol_system_component_name 'chymotrypsinogen A'
_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 . 57 HIS HD1 H 15.7 . 1
stop_
save_