data_4257 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; (52-96)C-Terminal Domain of the HIV-1 Regulatory Protein VPR ; _BMRB_accession_number 4257 _BMRB_flat_file_name bmr4257.str _Entry_type original _Submission_date 1998-10-28 _Accession_date 1998-10-28 _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 Schuler W. . . 2 'de Rocquigny' H. . . 3 Baudat Y. . . 4 Sire J. . . 5 Roques B. P. . stop_ 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_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-11-23 original author . stop_ _Original_release_date 1999-11-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code 99126539 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schuler W. . . 2 Wecker K. . . 3 'de Rocquigny' H. . . 4 Baudat Y. . . 5 Sire J. . . 6 Roques B. P. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 285 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2105 _Page_last 2117 _Year 1999 _Details . loop_ _Keyword 'helical domain' leucine-zipper 'regulatory protein' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_cit1 _Saveframe_category citation _Citation_full 'Bruker Spectrospin, Karlsruhe, Germany' _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_cit2 _Saveframe_category citation _Citation_full 'MSI Molecular Simulations Inc.' _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_Vpr_HIV-1_(LAI) _Saveframe_category molecular_system _Mol_system_name Vpr_HIV-1_(LAI) _Abbreviation_common Vpr _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Vpr_HIV-1_(LAI) $Vpr_HIV-1_(LAI) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully reduced' _Database_query_date . _Details . 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) _Abbreviation_common Vpr _Molecular_mass . _Mol_thiol_state . _Details . ############################## # 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 . _Sequence_homology_query_revised_last_date 2015-10-13 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 16461 Vpr(52-96) 100.00 45 97.78 97.78 3.93e-21 PDB 1ESX "1h, 15n And 13c Structure Of The Hiv-1 Regulatory Protein Vpr : Comparison With The N-and C-terminal Domain Structure, (1-51)vp" 100.00 96 100.00 100.00 2.25e-22 PDB 1M8L "Nmr Structure Of The Hiv-1 Regulatory Protein Vpr" 100.00 96 100.00 100.00 2.25e-22 PDB 1VPC "C-Terminal Domain (52-96) Of The Hiv-1 Regulatory Protein Vpr, Nmr, 1 Structure" 100.00 45 100.00 100.00 2.55e-22 PDB 1X9V "Dimeric Structure Of The C-Terminal Domain Of Vpr" 100.00 45 100.00 100.00 2.55e-22 GB AAA81039 "VPR protein [Human immunodeficiency virus 1]" 100.00 96 100.00 100.00 2.25e-22 GB AAX22726 "vpr protein [Human immunodeficiency virus 1]" 100.00 96 97.78 100.00 9.34e-22 GB AET05947 "vpr protein [Human immunodeficiency virus 1]" 100.00 96 97.78 100.00 8.67e-22 GB AGC36856 "vpr protein [Human immunodeficiency virus 1]" 73.33 96 96.97 100.00 3.42e-13 SP Q73369 "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" 100.00 96 100.00 100.00 2.25e-22 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 _Strain _Vector_name $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 _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_ _Details . _Citation_label $cit1 save_ save_software_two _Saveframe_category software _Name FELIX _Version . loop_ _Task 'Data evaluation' 'Data processing' 'Structure calculations' stop_ _Details . _Citation_label $cit2 save_ save_software_three _Saveframe_category software _Name NMRchitect _Version . loop_ _Task 'Data evaluation' 'Data processing' 'Structure calculations' stop_ _Details . _Citation_label $cit2 save_ save_software_four _Saveframe_category software _Name INSIGHTII _Version . loop_ _Task 'Data evaluation' 'Data processing' 'Structure calculations' stop_ _Details . _Citation_label $cit2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_one save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_one save_ save_E.COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name E.COSY _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name E.COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . 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 _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 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 # # # # 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_one _Saveframe_category assigned_chemical_shifts _Details . 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) _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 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 _Details . 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) _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _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_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 THR H 2 THR HA 7.7 . . 1.0 2 3JHNHA 3 TRP H 3 TRP HA 5.0 . . 1.5 3 3JHNHA 4 THR H 4 THR HA 5.9 . . 1.5 4 3JHNHA 6 VAL H 6 VAL HA 6.1 . . 1.5 5 3JHNHA 7 GLU H 7 GLU HA 4.1 . . 2.0 6 3JHNHA 8 ALA H 8 ALA HA 7.3 . . 2.0 7 3JHNHA 9 LEU H 9 LEU HA 4.6 . . 1.5 8 3JHNHA 10 ILE H 10 ILE HA 3.8 . . 2.0 9 3JHNHA 11 ARG H 11 ARG HA 6.4 . . 2.0 10 3JHNHA 12 ILE H 12 ILE HA 5.6 . . 1.5 11 3JHNHA 13 LEU H 13 LEU HA 4.9 . . 2.0 12 3JHNHA 14 GLN H 14 GLN HA 5.8 . . 2.0 13 3JHNHA 15 GLN H 15 GLN HA 6.0 . . 2.0 14 3JHNHA 16 LEU H 16 LEU HA 3.8 . . 2.0 15 3JHNHA 17 LEU H 17 LEU HA 4.7 . . 2.0 16 3JHNHA 19 ILE H 19 ILE HA 5.5 . . 2.0 17 3JHNHA 21 PHE H 21 PHE HA 6.7 . . 2.0 18 3JHNHA 22 ARG H 22 ARG HA 6.8 . . 1.5 19 3JHNHA 23 ILE H 23 ILE HA 3.5 . . 1.5 20 3JHNHA 26 ARG H 26 ARG HA 7.0 . . 1.0 21 3JHNHA 28 SER H 28 SER HA 6.0 . . 2.0 22 3JHNHA 29 ARG H 29 ARG HA 7.0 . . 1.0 23 3JHNHA 30 ILE H 30 ILE HA 6.2 . . 1.0 24 3JHNHA 32 ILE H 32 ILE HA 6.7 . . 1.0 25 3JHNHA 33 ILE H 33 ILE HA 7.6 . . 1.0 26 3JHNHA 34 GLN H 34 GLN HA 6.8 . . 1.0 stop_ save_