data_4257 #Corrected using PDB structure: 1VPC_ # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 32 I HA 3.96 3.15 # 33 I HA 3.84 4.80 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.06 N/A N/A N/A N/A -0.11 # #bmr4257.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4257.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 N/A N/A N/A N/A +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.661 N/A N/A N/A N/A 0.271 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.112 N/A N/A N/A N/A 0.248 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; (52-96)C-Terminal Domain of the HIV-1 Regulatory Protein VPR ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schuler W. . . 2 "de Rocquigny" H. . . 3 Baudat Y. . . 4 Sire J. . . 5 Roques B. P. . stop_ _BMRB_accession_number 4257 _BMRB_flat_file_name bmr4257.str _Entry_type new _Submission_date 1998-10-28 _Accession_date 1998-10-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 317 'coupling constants' 26 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; NMR Structure of the (52-96) C-Terminal Domain of the HIV-1 Regulatory Protein Vpr : Molecular Insights into its Biological Functions ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99126539 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schuler W. . . 1 Wecker K. . . 2 "de Rocquigny" H. . . 3 Baudat Y. . . 4 Sire J. . . 5 Roques B. P. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 285 _Journal_issue 5 _Page_first 2105 _Page_last 2117 _Year 1999 loop_ _Keyword 'regulatory protein' 'helical domain' leucine-zipper stop_ save_ ################################## # Molecular system description # ################################## save_system_Vpr_HIV-1_(LAI) _Saveframe_category molecular_system _Mol_system_name Vpr_HIV-1_(LAI) _Abbreviation_common Vpr loop_ _Mol_system_component_name _Mol_label Vpr_HIV-1_(LAI) $Vpr_HIV-1_(LAI) stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "fully reduced" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1VPC "C-Terminal Domain (52-96) Of The Hiv-1 Regulatory Protein Vpr, Nmr, 1 Structure" . stop_ save_ ######################## # Monomeric polymers # ######################## save_Vpr_HIV-1_(LAI) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Vpr_HIV-1_(LAI) _Name_variant . _Abbreviation_common Vpr ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; DTWTGVEALIRILQQLLFIH FRIGCRHSRIGIIQQRRTRN GASKS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 52 ASP 2 53 THR 3 54 TRP 4 55 THR 5 56 GLY 6 57 VAL 7 58 GLU 8 59 ALA 9 60 LEU 10 61 ILE 11 62 ARG 12 63 ILE 13 64 LEU 14 65 GLN 15 66 GLN 16 67 LEU 17 68 LEU 18 69 PHE 19 70 ILE 20 71 HIS 21 72 PHE 22 73 ARG 23 74 ILE 24 75 GLY 25 76 CYS 26 77 ARG 27 78 HIS 28 79 SER 29 80 ARG 30 81 ILE 31 82 GLY 32 83 ILE 33 84 ILE 34 85 GLN 35 86 GLN 36 87 ARG 37 88 ARG 38 89 THR 39 90 ARG 40 91 ASN 41 92 GLY 42 93 ALA 43 94 SER 44 95 LYS 45 96 SER stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 PDB 1VPC "C-Terminal Domain (52-96) Of The Hiv-1Regulatory Protein Vpr, Nmr, 1 Structure" 100.00 45 100 100 7e-19 PDB 1ESX "A Chain A, 1h, 15n And 13c Structure Of TheHiv-1 Regulatory Protein Vpr : Comparison With TheN-And C-Terminal Domain Structure, (1-51)vpr And(52-96)vpr" 46.88 96 100 100 7e-19 PDB 1M8L "A Chain A, Nmr Structure Of The Hiv-1Regulatory Protein Vpr" 46.88 96 100 100 7e-19 GenBank AAA81039.1 "VPR protein [Human immunodeficiencyvirus type 1]" 46.88 96 100 100 7e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Vpr_HIV-1_(LAI) HIV-1 HIV-1 61.0.6.5.001-05 11706 . . Lentivirus HIV-1 LAI stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species $Vpr_HIV-1_(LAI) 'chemically synthesized' . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details 'low salt conditions' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Vpr_HIV-1_(LAI) 2.0 mM . . . DTT 10.0 mM . . . TFE 4.1 M . . [U-2H] D2O 5.6 M . . . H2O 33.3 M . . . TMSP 0.1 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name UXNMR _Version . loop_ _Task "Data acquisition" Processing stop_ _Citation_label $cit1 save_ save_software_two _Saveframe_category software _Name FELIX/NMRchitect/INSIGHT _Version . loop_ _Task "Data processing" "Data evaluation" "Structure calculations" stop_ _Citation_label $cit2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment_one _Saveframe_category NMR_applied_experiment _Sample_label $sample_one _Details ; NOESY TOCSY E.COSY ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.4 0.1 n/a temperature 313 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference 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 TMSP H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel_to_Bo . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Vpr_HIV-1_(LAI) loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ASP HA H 4.24 0.005 1 2 1 ASP HB2 H 3.19 0.005 1 3 1 ASP HB3 H 3.19 0.005 1 4 2 THR H H 8.35 0.005 1 5 2 THR HA H 4.18 0.005 1 6 2 THR HB H 3.97 0.005 1 7 2 THR HG2 H 1.03 0.005 1 8 3 TRP H H 7.96 0.005 1 9 3 TRP HA H 4.62 0.005 1 10 3 TRP HB2 H 3.23 0.005 2 11 3 TRP HB3 H 3.19 0.005 2 12 3 TRP HD1 H 7.16 0.005 1 13 3 TRP HE1 H 9.75 0.005 1 14 3 TRP HE3 H 7.48 0.005 1 15 3 TRP HZ2 H 7.34 0.005 1 16 3 TRP HZ3 H 7.00 0.005 1 17 3 TRP HH2 H 7.08 0.005 1 18 4 THR H H 7.72 0.005 1 19 4 THR HA H 4.01 0.005 1 20 4 THR HB H 4.08 0.005 1 21 4 THR HG2 H 1.09 0.005 1 22 5 GLY H H 7.66 0.005 1 23 5 GLY HA2 H 3.70 0.005 1 24 5 GLY HA3 H 3.70 0.005 1 25 6 VAL H H 7.59 0.005 1 26 6 VAL HA H 3.71 0.005 1 27 6 VAL HB H 2.00 0.005 1 28 6 VAL HG1 H 0.93 0.005 2 29 6 VAL HG2 H 0.86 0.005 2 30 7 GLU H H 7.88 0.005 1 31 7 GLU HA H 3.78 0.005 1 32 7 GLU HB2 H 2.00 0.005 2 33 7 GLU HB3 H 1.91 0.005 2 34 7 GLU HG2 H 2.32 0.005 2 35 7 GLU HG3 H 2.24 0.005 2 36 8 ALA H H 7.56 0.005 1 37 8 ALA HA H 3.94 0.005 1 38 8 ALA HB H 1.36 0.005 1 39 9 LEU H H 7.43 0.005 1 40 9 LEU HA H 4.01 0.005 1 41 9 LEU HB2 H 1.61 0.005 1 42 9 LEU HB3 H 1.61 0.005 1 43 9 LEU HG H 1.77 0.005 1 44 9 LEU HD1 H 0.79 0.005 1 45 9 LEU HD2 H 0.79 0.005 1 46 10 ILE H H 8.06 0.005 1 47 10 ILE HA H 3.57 0.005 1 48 10 ILE HB H 1.80 0.005 1 49 10 ILE HG12 H 1.59 0.005 2 50 10 ILE HG13 H 1.12 0.005 2 51 10 ILE HG2 H 0.79 0.005 1 52 10 ILE HD1 H 0.70 0.005 1 53 11 ARG H H 7.61 0.005 1 54 11 ARG HA H 3.97 0.005 1 55 11 ARG HB2 H 1.88 0.005 2 56 11 ARG HB3 H 1.83 0.005 2 57 11 ARG HG2 H 1.70 0.005 2 58 11 ARG HG3 H 1.55 0.005 2 59 11 ARG HD2 H 3.03 0.005 1 60 11 ARG HD3 H 3.03 0.005 1 61 11 ARG HE H 6.96 0.005 1 62 11 ARG HH11 H 6.48 0.005 1 63 11 ARG HH12 H 6.48 0.005 1 64 11 ARG HH21 H 6.48 0.005 1 65 11 ARG HH22 H 6.48 0.005 1 66 12 ILE H H 7.80 0.005 1 67 12 ILE HA H 3.69 0.005 1 68 12 ILE HB H 1.99 0.005 1 69 12 ILE HG12 H 1.69 0.005 2 70 12 ILE HG13 H 1.04 0.005 2 71 12 ILE HG2 H 0.82 0.005 1 72 12 ILE HD1 H 0.74 0.005 1 73 13 LEU H H 8.46 0.005 1 74 13 LEU HA H 3.95 0.005 1 75 13 LEU HB2 H 1.79 0.005 2 76 13 LEU HB3 H 1.46 0.005 2 77 13 LEU HG H 1.71 0.005 1 78 13 LEU HD1 H 0.75 0.005 1 79 13 LEU HD2 H 0.75 0.005 1 80 14 GLN H H 8.41 0.005 1 81 14 GLN HA H 3.82 0.005 1 82 14 GLN HB2 H 2.16 0.005 2 83 14 GLN HB3 H 1.96 0.005 2 84 14 GLN HG2 H 2.52 0.005 2 85 14 GLN HG3 H 2.16 0.005 2 86 14 GLN HE21 H 6.56 0.005 2 87 14 GLN HE22 H 6.28 0.005 2 88 15 GLN H H 7.65 0.005 1 89 15 GLN HA H 4.07 0.005 1 90 15 GLN HB2 H 2.26 0.005 2 91 15 GLN HB3 H 2.17 0.005 2 92 15 GLN HG2 H 2.47 0.005 2 93 15 GLN HG3 H 2.32 0.005 2 94 15 GLN HE21 H 6.79 0.005 2 95 15 GLN HE22 H 6.42 0.005 2 96 16 LEU H H 8.45 0.005 1 97 16 LEU HA H 4.06 0.005 1 98 16 LEU HB2 H 1.79 0.005 2 99 16 LEU HB3 H 1.47 0.005 2 100 16 LEU HG H 1.71 0.005 1 101 16 LEU HD1 H 0.82 0.005 2 102 16 LEU HD2 H 0.75 0.005 2 103 17 LEU H H 8.61 0.005 1 104 17 LEU HA H 3.97 0.005 1 105 17 LEU HB2 H 1.84 0.005 2 106 17 LEU HB3 H 1.47 0.005 2 107 17 LEU HG H 1.71 0.005 1 108 17 LEU HD1 H 0.75 0.005 1 109 17 LEU HD2 H 0.75 0.005 1 110 18 PHE H H 8.12 0.005 1 111 18 PHE HA H 4.28 0.005 1 112 18 PHE HB2 H 3.27 0.005 1 113 18 PHE HB3 H 3.27 0.005 1 114 18 PHE HD1 H 7.17 0.005 4 115 18 PHE HD2 H 7.17 0.005 4 116 18 PHE HE1 H 7.21 0.005 4 117 18 PHE HE2 H 7.21 0.005 4 118 18 PHE HZ H 7.21 0.005 4 119 19 ILE H H 8.45 0.005 1 120 19 ILE HA H 3.54 0.005 1 121 19 ILE HB H 1.95 0.005 1 122 19 ILE HG12 H 1.85 0.005 2 123 19 ILE HG13 H 1.17 0.005 2 124 19 ILE HG2 H 0.80 0.005 1 125 19 ILE HD1 H 0.80 0.005 1 126 20 HIS H H 8.25 0.005 1 127 20 HIS HA H 4.05 0.005 1 128 20 HIS HB2 H 3.20 0.005 1 129 20 HIS HB3 H 3.20 0.005 1 130 20 HIS HD2 H 8.32 0.005 1 131 20 HIS HE1 H 6.75 0.005 1 132 21 PHE H H 8.44 0.005 1 133 21 PHE HA H 4.29 0.005 1 134 21 PHE HB2 H 3.13 0.005 1 135 21 PHE HB3 H 3.13 0.005 1 136 21 PHE HD1 H 7.13 0.005 1 137 21 PHE HD2 H 7.13 0.005 1 138 21 PHE HE1 H 7.13 0.005 1 139 21 PHE HE2 H 7.13 0.005 1 140 21 PHE HZ H 7.13 0.005 1 141 22 ARG H H 8.21 0.005 1 142 22 ARG HA H 3.82 0.005 1 143 22 ARG HB2 H 1.66 0.005 1 144 22 ARG HB3 H 1.66 0.005 1 145 22 ARG HG2 H 1.43 0.005 2 146 22 ARG HG3 H 1.37 0.005 2 147 22 ARG HD2 H 2.90 0.005 1 148 22 ARG HD3 H 2.90 0.005 1 149 22 ARG HE H 6.92 0.005 1 150 22 ARG HH11 H 6.47 0.005 1 151 22 ARG HH12 H 6.47 0.005 1 152 22 ARG HH21 H 6.47 0.005 1 153 22 ARG HH22 H 6.47 0.005 1 154 23 ILE H H 8.02 0.005 1 155 23 ILE HA H 3.74 0.005 1 156 23 ILE HB H 1.78 0.005 1 157 23 ILE HG12 H 1.49 0.005 2 158 23 ILE HG13 H 1.05 0.005 2 159 23 ILE HG2 H 0.75 0.005 1 160 23 ILE HD1 H 0.66 0.005 1 161 24 GLY H H 7.99 0.005 1 162 24 GLY HA2 H 3.76 0.005 1 163 24 GLY HA3 H 3.76 0.005 1 164 25 CYS H H 7.84 0.005 1 165 25 CYS HA H 4.19 0.005 1 166 25 CYS HB2 H 2.79 0.005 2 167 25 CYS HB3 H 2.67 0.005 2 168 26 ARG H H 7.76 0.005 1 169 26 ARG HA H 4.06 0.005 1 170 26 ARG HB2 H 1.74 0.005 1 171 26 ARG HB3 H 1.74 0.005 1 172 26 ARG HG2 H 1.58 0.005 2 173 26 ARG HG3 H 1.51 0.005 2 174 26 ARG HD2 H 3.06 0.005 1 175 26 ARG HD3 H 3.06 0.005 1 176 26 ARG HE H 7.05 0.005 1 177 26 ARG HH11 H 6.49 0.005 1 178 26 ARG HH12 H 6.49 0.005 1 179 26 ARG HH21 H 6.49 0.005 1 180 26 ARG HH22 H 6.49 0.005 1 181 27 HIS H H 8.15 0.005 1 182 27 HIS HA H 4.51 0.005 1 183 27 HIS HB2 H 3.25 0.005 2 184 27 HIS HB3 H 3.11 0.005 2 185 27 HIS HD2 H 7.18 0.005 1 186 27 HIS HE1 H 8.44 0.005 1 187 28 SER H H 7.95 0.005 1 188 28 SER HA H 4.32 0.005 1 189 28 SER HB2 H 3.89 0.005 2 190 28 SER HB3 H 3.82 0.005 2 191 29 ARG H H 8.10 0.005 1 192 29 ARG HA H 4.17 0.005 1 193 29 ARG HB2 H 1.83 0.005 2 194 29 ARG HB3 H 1.75 0.005 2 195 29 ARG HG2 H 1.63 0.005 2 196 29 ARG HG3 H 1.56 0.005 2 197 29 ARG HD2 H 3.09 0.005 1 198 29 ARG HD3 H 3.09 0.005 1 199 29 ARG HE H 7.01 0.005 1 200 29 ARG HH11 H 6.46 0.005 1 201 29 ARG HH12 H 6.46 0.005 1 202 29 ARG HH21 H 6.46 0.005 1 203 29 ARG HH22 H 6.46 0.005 1 204 30 ILE H H 7.72 0.005 1 205 30 ILE HA H 3.90 0.005 1 206 30 ILE HB H 1.75 0.005 1 207 30 ILE HG12 H 1.43 0.005 2 208 30 ILE HG13 H 1.12 0.005 2 209 30 ILE HG2 H 0.82 0.005 1 210 30 ILE HD1 H 0.75 0.005 1 211 31 GLY H H 7.92 0.005 1 212 31 GLY HA2 H 3.78 0.005 1 213 31 GLY HA3 H 3.78 0.005 1 214 32 ILE H H 7.57 0.005 1 215 32 ILE HA H 3.90 0.005 1 216 32 ILE HB H 1.83 0.005 1 217 32 ILE HG12 H 1.48 0.005 2 218 32 ILE HG13 H 1.10 0.005 2 219 32 ILE HG2 H 0.80 0.005 1 220 32 ILE HD1 H 0.74 0.005 1 221 33 ILE H H 7.71 0.005 1 222 33 ILE HA H 3.78 0.005 1 223 33 ILE HB H 1.83 0.005 1 224 33 ILE HG12 H 1.50 0.005 2 225 33 ILE HG13 H 1.09 0.005 2 226 33 ILE HG2 H 0.80 0.005 1 227 33 ILE HD1 H 0.75 0.005 1 228 34 GLN H H 8.12 0.005 1 229 34 GLN HA H 4.07 0.005 1 230 34 GLN HB2 H 2.32 0.005 2 231 34 GLN HB3 H 2.27 0.005 2 232 34 GLN HG2 H 2.00 0.005 1 233 34 GLN HG3 H 2.00 0.005 1 234 34 GLN HE21 H 7.02 0.005 2 235 34 GLN HE22 H 6.47 0.005 2 236 35 GLN H H 7.94 0.005 1 237 35 GLN HA H 4.09 0.005 1 238 35 GLN HB2 H 2.35 0.005 2 239 35 GLN HB3 H 2.28 0.005 2 240 35 GLN HG2 H 2.06 0.005 2 241 35 GLN HG3 H 2.01 0.005 2 242 35 GLN HE21 H 7.16 0.005 2 243 35 GLN HE22 H 6.50 0.005 2 244 36 ARG H H 8.01 0.005 1 245 36 ARG HA H 4.15 0.005 1 246 36 ARG HB2 H 1.82 0.005 2 247 36 ARG HB3 H 1.76 0.005 2 248 36 ARG HG2 H 1.56 0.005 1 249 36 ARG HG3 H 1.56 0.005 1 250 36 ARG HD2 H 3.07 0.005 1 251 36 ARG HD3 H 3.07 0.005 1 252 36 ARG HE H 7.05 0.005 1 253 36 ARG HH11 H 6.48 0.005 1 254 36 ARG HH12 H 6.48 0.005 1 255 36 ARG HH21 H 6.48 0.005 1 256 36 ARG HH22 H 6.48 0.005 1 257 37 ARG H H 8.05 0.005 1 258 37 ARG HA H 4.25 0.005 1 259 37 ARG HB2 H 1.84 0.005 2 260 37 ARG HB3 H 1.75 0.005 2 261 37 ARG HG2 H 1.64 0.005 2 262 37 ARG HG3 H 1.56 0.005 2 263 37 ARG HD2 H 3.09 0.005 1 264 37 ARG HD3 H 3.09 0.005 1 265 37 ARG HE H 7.06 0.005 1 266 37 ARG HH11 H 6.47 0.005 1 267 37 ARG HH12 H 6.47 0.005 1 268 37 ARG HH21 H 6.47 0.005 1 269 37 ARG HH22 H 6.47 0.005 1 270 38 THR H H 7.77 0.005 1 271 38 THR HA H 4.24 0.005 1 272 38 THR HB H 4.18 0.005 1 273 38 THR HG2 H 1.13 0.005 1 274 39 ARG H H 7.99 0.005 1 275 39 ARG HA H 4.24 0.005 1 276 39 ARG HB2 H 1.79 0.005 2 277 39 ARG HB3 H 1.71 0.005 2 278 39 ARG HG2 H 1.57 0.005 1 279 39 ARG HG3 H 1.57 0.005 1 280 39 ARG HD2 H 3.10 0.005 1 281 39 ARG HD3 H 3.10 0.005 1 282 39 ARG HE H 7.04 0.005 1 283 39 ARG HH11 H 6.50 0.005 1 284 39 ARG HH12 H 6.50 0.005 1 285 39 ARG HH21 H 6.50 0.005 1 286 39 ARG HH22 H 6.50 0.005 1 287 40 ASN H H 8.16 0.005 1 288 40 ASN HA H 4.61 0.005 1 289 40 ASN HB2 H 2.76 0.005 2 290 40 ASN HB3 H 2.69 0.005 2 291 40 ASN HD21 H 7.37 0.005 2 292 40 ASN HD22 H 6.64 0.005 2 293 41 GLY H H 8.11 0.005 1 294 41 GLY HA2 H 3.85 0.005 1 295 41 GLY HA3 H 3.85 0.005 1 296 42 ALA H H 7.90 0.005 1 297 42 ALA HA H 4.29 0.005 1 298 42 ALA HB H 1.31 0.005 1 299 43 SER H H 7.93 0.005 1 300 43 SER HA H 4.35 0.005 1 301 43 SER HB2 H 3.80 0.005 2 302 43 SER HB3 H 3.75 0.005 2 303 44 LYS H H 8.03 0.005 1 304 44 LYS HA H 4.33 0.005 1 305 44 LYS HB2 H 1.82 0.005 2 306 44 LYS HB3 H 1.61 0.005 2 307 44 LYS HG2 H 1.38 0.005 1 308 44 LYS HG3 H 1.38 0.005 1 309 44 LYS HD2 H 1.59 0.005 1 310 44 LYS HD3 H 1.59 0.005 1 311 44 LYS HE2 H 2.91 0.005 1 312 44 LYS HE3 H 2.91 0.005 1 313 44 LYS HZ H 7.40 0.005 1 314 45 SER H H 7.97 0.005 1 315 45 SER HA H 4.37 0.005 1 316 45 SER HB2 H 3.85 0.005 2 317 45 SER HB3 H 3.79 0.005 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_one _Saveframe_category coupling_constants loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Spectrometer_frequency_1H 600.13 _Mol_system_component_name Vpr_HIV-1_(LAI) loop_ _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 3JHNHA 2 THR H 2 THR HA 7.7 1.0 3JHNHA 3 TRP H 3 TRP HA 5.0 1.5 3JHNHA 4 THR H 4 THR HA 5.9 1.5 3JHNHA 6 VAL H 6 VAL HA 6.1 1.5 3JHNHA 7 GLU H 7 GLU HA 4.1 2.0 3JHNHA 8 ALA H 8 ALA HA 7.3 2.0 3JHNHA 9 LEU H 9 LEU HA 4.6 1.5 3JHNHA 10 ILE H 10 ILE HA 3.8 2.0 3JHNHA 11 ARG H 11 ARG HA 6.4 2.0 3JHNHA 12 ILE H 12 ILE HA 5.6 1.5 3JHNHA 13 LEU H 13 LEU HA 4.9 2.0 3JHNHA 14 GLN H 14 GLN HA 5.8 2.0 3JHNHA 15 GLN H 15 GLN HA 6.0 2.0 3JHNHA 16 LEU H 16 LEU HA 3.8 2.0 3JHNHA 17 LEU H 17 LEU HA 4.7 2.0 3JHNHA 19 ILE H 19 ILE HA 5.5 2.0 3JHNHA 21 PHE H 21 PHE HA 6.7 2.0 3JHNHA 22 ARG H 22 ARG HA 6.8 1.5 3JHNHA 23 ILE H 23 ILE HA 3.5 1.5 3JHNHA 26 ARG H 26 ARG HA 7.0 1.0 3JHNHA 28 SER H 28 SER HA 6.0 2.0 3JHNHA 29 ARG H 29 ARG HA 7.0 1.0 3JHNHA 30 ILE H 30 ILE HA 6.2 1.0 3JHNHA 32 ILE H 32 ILE HA 6.7 1.0 3JHNHA 33 ILE H 33 ILE HA 7.6 1.0 3JHNHA 34 GLN H 34 GLN HA 6.8 1.0 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_cit1 _Saveframe_category citation _Citation_full ; Bruker Spectrospin, Karlsruhe, Germany ; save_ save_cit2 _Saveframe_category citation _Citation_full ; MSI Molecular Simulations Inc. ; save_