data_4192 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Helical Structure of Polypeptides from the C-terminal Half of HIV-1 Vpr ; _BMRB_accession_number 4192 _BMRB_flat_file_name bmr4192.str _Entry_type original _Submission_date 1998-08-31 _Accession_date 1998-08-31 _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 Yao S. . . 2 Azad A. A. . 3 Macreadie I. G. . 4 Norton R. S. . 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" 209 "coupling constants" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-10 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2000-04-04 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Yao, S., Azad, A.A., Macreadie I.G., and Norton, R.S., "Helical Structure of Polypeptides from the C-terminal Half of HIV-1 Vpr," Protein Pept. Lett. 5, 127-134 (1998). ; _Citation_title 'Helical Structure of Polypeptides from the C-terminal Half of HIV-1 Vpr' _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 Yao S. . . 2 Azad A. A. . 3 Macreadie I. G. . 4 Norton R. S. . stop_ _Journal_abbreviation 'Protein Pept. Lett.' _Journal_name_full 'Protein and Peptide Letters' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 127 _Page_last 134 _Year 1998 _Details . loop_ _Keyword HIV 'viral protein' 'vpr fragment' helix stop_ save_ ################################## # Molecular system description # ################################## save_system_Vpr50_82 _Saveframe_category molecular_system _Mol_system_name 'vpr fragment, HIV viral protein' _Abbreviation_common Vpr50-82 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Vpr50-82 $Vpr50_82 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Vpr50_82 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HIV viral protein,vpr fragment' _Abbreviation_common Vpr50-82 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; XGDTWAGVEAIIRILQQLLF IHFRIGCRHSRIX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 50 3NF 2 51 GLY 3 52 ASP 4 53 THR 5 54 TRP 6 55 ALA 7 56 GLY 8 57 VAL 9 58 GLU 10 59 ALA 11 60 ILE 12 61 ILE 13 62 ARG 14 63 ILE 15 64 LEU 16 65 GLN 17 66 GLN 18 67 LEU 19 68 LEU 20 69 PHE 21 70 ILE 22 71 HIS 23 72 PHE 24 73 ARG 25 74 ILE 26 75 GLY 27 76 CYS 28 77 ARG 29 78 HIS 30 79 SER 31 80 ARG 32 81 ILE 33 82 GM1 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 PDB 1BDE "Helical Structure Of Polypeptides From The C-Terminal Half Of Hiv-1 Vpr, Nmr, 20 Structures" 93.94 35 100.00 100.00 4.06e-12 PDB 1DSJ "Nmr Solution Structure Of Vpr50_75, 20 Structures" 75.76 28 100.00 100.00 2.29e-07 PDB 1DSK "Nmr Solution Structure Of Vpr59_86, 20 Structures" 69.70 28 100.00 100.00 2.51e-05 DBJ BAA93963 "Vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 3.46e-12 DBJ BAA93964 "Vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 3.35e-12 DBJ BAA93965 "Vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 2.83e-12 DBJ BAA93971 "Vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 2.74e-12 DBJ BAA93978 "Vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 3.65e-12 EMBL CAA92868 "vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 4.55e-12 EMBL CAA92869 "vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 3.25e-12 EMBL CAA92870 "vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 3.57e-12 EMBL CAA92871 "vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 3.21e-12 EMBL CAA92872 "vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 3.35e-12 GB AAA44855 "vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 4.75e-12 GB AAA44990 "vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 3.39e-12 GB AAA45062 "vpr protein [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 4.70e-12 GB AAA79521 "vpr [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 2.92e-12 GB AAA79528 "vpr [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 3.14e-12 REF NP_057852 "Vpr [Human immunodeficiency virus 1]" 93.94 96 100.00 100.00 4.36e-12 SP P05928 "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" 93.94 96 100.00 100.00 4.18e-12 SP P05950 "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" 93.94 96 100.00 100.00 4.75e-12 SP P05951 "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" 93.94 96 100.00 100.00 4.70e-12 SP P12520 "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" 93.94 96 100.00 100.00 3.39e-12 SP P20883 "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" 93.94 96 100.00 100.00 2.95e-12 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_3NF _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-acetyl-L-tyrosine _BMRB_code . _PDB_code 3NF _Standard_residue_derivative . _Molecular_mass 223.225 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 14 16:20:57 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O7 O7 O . 0 . ? OXT OXT O . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? O16 O16 O . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H3B H3B H . 0 . ? H2 H2 H . 0 . ? H5 H5 H . 0 . ? HXT HXT H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? HO16 HO16 H . 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 DOUB C2 O1 ? ? SING C3 C2 ? ? SING N4 C2 ? ? SING C3 H3 ? ? SING C3 H3A ? ? SING C3 H3B ? ? SING N4 C5 ? ? SING N4 H2 ? ? SING C9 C5 ? ? SING C5 C6 ? ? SING C5 H5 ? ? DOUB O7 C6 ? ? SING C6 OXT ? ? SING OXT HXT ? ? SING C9 C10 ? ? SING C9 H9 ? ? SING C9 H9A ? ? DOUB C10 C15 ? ? SING C10 C11 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C14 C13 ? ? SING C13 O16 ? ? SING C15 C14 ? ? SING C14 H14 ? ? SING C15 H15 ? ? SING O16 HO16 ? ? stop_ save_ save_chem_comp_GM1 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common AMINOMETHYLAMIDE _BMRB_code . _PDB_code GM1 _Standard_residue_derivative . _Molecular_mass 74.082 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 14 16:23:20 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? N1 N1 N . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? HN11 HN11 H . 0 . ? HN12 HN12 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 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 C1 N1 ? ? DOUB C1 O1 ? ? SING C1 C2 ? ? SING N1 HN11 ? ? SING N1 HN12 ? ? SING C2 N2 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Vpr50_82 human 9606 Eukaryota Metazoa Homo sapiens 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 $Vpr50_82 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Vpr50_82 1.5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ save_NMR_applied_experiment_one _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details ; NOESY TOCSY DQFCOSY ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.2 n/a temperature 298 0.5 K pressure 1 . atm 'ionic strength' 10 . mM 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 . direct . . . $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_assigned_chemical_shifts_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 Vpr50-82 _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 3NF CH3 H 1.91 . 1 2 . 1 3NF H H 7.76 . 1 3 . 1 3NF HA H 4.48 . 1 4 . 1 3NF HB2 H 3.02 . 2 5 . 1 3NF HB3 H 2.86 . 2 6 . 1 3NF HD1 H 7.05 . 1 7 . 1 3NF HD2 H 7.05 . 1 8 . 1 3NF HE1 H 6.79 . 1 9 . 1 3NF HE2 H 6.79 . 1 10 . 2 GLY H H 8.17 . 1 11 . 2 GLY HA2 H 3.94 . 2 12 . 2 GLY HA3 H 3.82 . 2 13 . 3 ASP H H 8.11 . 1 14 . 3 ASP HA H 4.64 . 1 15 . 3 ASP HB2 H 2.68 . 1 16 . 3 ASP HB3 H 2.68 . 1 17 . 4 THR H H 8.01 . 1 18 . 4 THR HA H 4.16 . 1 19 . 4 THR HB H 4.11 . 1 20 . 4 THR HG2 H 1.11 . 1 21 . 5 TRP H H 8.00 . 1 22 . 5 TRP HA H 4.55 . 1 23 . 5 TRP HB2 H 3.33 . 2 24 . 5 TRP HB3 H 3.27 . 2 25 . 5 TRP HD1 H 7.22 . 1 26 . 5 TRP HE1 H 9.80 . 1 27 . 5 TRP HE3 H 7.55 . 1 28 . 5 TRP HZ2 H 7.40 . 1 29 . 5 TRP HZ3 H 7.07 . 1 30 . 5 TRP HH2 H 7.14 . 1 31 . 6 ALA H H 7.85 . 1 32 . 6 ALA HA H 4.13 . 1 33 . 6 ALA HB H 1.34 . 1 34 . 7 GLY H H 7.75 . 1 35 . 7 GLY HA2 H 3.81 . 1 36 . 7 GLY HA3 H 3.81 . 1 37 . 8 VAL H H 7.65 . 1 38 . 8 VAL HA H 3.73 . 1 39 . 8 VAL HB H 2.07 . 1 40 . 8 VAL HG1 H 1.01 . 2 41 . 8 VAL HG2 H 0.91 . 2 42 . 9 GLU H H 8.22 . 1 43 . 9 GLU HA H 3.80 . 1 44 . 9 GLU HB2 H 2.20 . 2 45 . 9 GLU HB3 H 1.98 . 2 46 . 9 GLU HG2 H 2.32 . 1 47 . 9 GLU HG3 H 2.32 . 1 48 . 10 ALA H H 7.60 . 1 49 . 10 ALA HA H 4.02 . 1 50 . 10 ALA HB H 1.48 . 1 51 . 11 ILE H H 7.54 . 1 52 . 11 ILE HA H 3.77 . 1 53 . 11 ILE HB H 2.06 . 1 54 . 11 ILE HG12 H 1.69 . 2 55 . 11 ILE HG13 H 1.21 . 2 56 . 11 ILE HG2 H 0.93 . 1 57 . 11 ILE HD1 H 0.84 . 1 58 . 12 ILE H H 8.17 . 1 59 . 12 ILE HA H 3.67 . 1 60 . 12 ILE HB H 1.96 . 1 61 . 12 ILE HG12 H 1.70 . 2 62 . 12 ILE HG13 H 1.21 . 2 63 . 12 ILE HG2 H 0.89 . 1 64 . 12 ILE HD1 H 0.79 . 1 65 . 13 ARG H H 7.99 . 1 66 . 13 ARG HA H 4.04 . 1 67 . 13 ARG HB2 H 1.82 . 1 68 . 13 ARG HB3 H 1.82 . 1 69 . 13 ARG HG2 H 1.65 . 1 70 . 13 ARG HG3 H 1.65 . 1 71 . 13 ARG HD2 H 3.30 . 1 72 . 13 ARG HD3 H 3.30 . 1 73 . 13 ARG HE H 7.39 . 1 74 . 14 ILE H H 7.96 . 1 75 . 14 ILE HA H 3.77 . 1 76 . 14 ILE HB H 2.09 . 1 77 . 14 ILE HG12 H 1.84 . 2 78 . 14 ILE HG13 H 1.11 . 2 79 . 14 ILE HG2 H 0.93 . 1 80 . 14 ILE HD1 H 0.89 . 1 81 . 15 LEU H H 8.67 . 1 82 . 15 LEU HA H 4.05 . 1 83 . 15 LEU HB2 H 1.92 . 2 84 . 15 LEU HB3 H 1.57 . 2 85 . 15 LEU HG H 1.85 . 1 86 . 15 LEU HD1 H 0.91 . 2 87 . 15 LEU HD2 H 0.86 . 2 88 . 16 GLN H H 8.59 . 1 89 . 16 GLN HA H 3.94 . 1 90 . 16 GLN HB2 H 2.28 . 2 91 . 16 GLN HB3 H 2.07 . 2 92 . 16 GLN HG2 H 2.62 . 1 93 . 16 GLN HG3 H 2.62 . 1 94 . 16 GLN HE21 H 6.69 . 2 95 . 16 GLN HE22 H 6.36 . 2 96 . 17 GLN H H 7.74 . 1 97 . 17 GLN HA H 4.17 . 1 98 . 17 GLN HB2 H 2.36 . 2 99 . 17 GLN HB3 H 2.29 . 2 100 . 17 GLN HG2 H 2.42 . 1 101 . 17 GLN HG3 H 2.42 . 1 102 . 17 GLN HE21 H 7.00 . 2 103 . 17 GLN HE22 H 6.50 . 2 104 . 18 LEU H H 8.59 . 1 105 . 18 LEU HA H 4.17 . 1 106 . 18 LEU HB2 H 2.05 . 2 107 . 18 LEU HB3 H 1.56 . 2 108 . 18 LEU HG H 1.91 . 1 109 . 18 LEU HD1 H 0.92 . 2 110 . 18 LEU HD2 H 0.85 . 2 111 . 19 LEU H H 8.71 . 1 112 . 19 LEU HA H 4.10 . 1 113 . 19 LEU HB2 H 1.93 . 2 114 . 19 LEU HB3 H 1.55 . 2 115 . 19 LEU HG H 1.82 . 1 116 . 19 LEU HD1 H 0.89 . 2 117 . 19 LEU HD2 H 0.79 . 2 118 . 20 PHE H H 8.13 . 1 119 . 20 PHE HA H 4.36 . 1 120 . 20 PHE HB2 H 3.38 . 2 121 . 20 PHE HB3 H 3.17 . 2 122 . 20 PHE HD1 H 7.26 . 1 123 . 20 PHE HD2 H 7.26 . 1 124 . 20 PHE HE1 H 7.29 . 1 125 . 20 PHE HE2 H 7.29 . 1 126 . 21 ILE H H 8.45 . 1 127 . 21 ILE HA H 3.62 . 1 128 . 21 ILE HB H 2.06 . 1 129 . 21 ILE HG12 H 1.99 . 2 130 . 21 ILE HG13 H 1.23 . 2 131 . 21 ILE HG2 H 0.94 . 1 132 . 21 ILE HD1 H 0.87 . 1 133 . 22 HIS H H 8.44 . 1 134 . 22 HIS HA H 4.13 . 1 135 . 22 HIS HB2 H 3.18 . 1 136 . 22 HIS HB3 H 3.18 . 1 137 . 22 HIS HD2 H 6.59 . 1 138 . 22 HIS HE1 H 7.64 . 1 139 . 23 PHE H H 8.63 . 1 140 . 23 PHE HA H 4.38 . 1 141 . 23 PHE HB2 H 3.21 . 1 142 . 23 PHE HB3 H 3.21 . 1 143 . 23 PHE HD1 H 7.22 . 1 144 . 23 PHE HD2 H 7.22 . 1 145 . 23 PHE HE1 H 7.26 . 1 146 . 23 PHE HE2 H 7.26 . 1 147 . 24 ARG H H 8.27 . 1 148 . 24 ARG HA H 3.94 . 1 149 . 24 ARG HB2 H 1.77 . 2 150 . 24 ARG HB3 H 1.75 . 2 151 . 24 ARG HG2 H 1.53 . 1 152 . 24 ARG HG3 H 1.53 . 1 153 . 24 ARG HD2 H 2.97 . 1 154 . 24 ARG HD3 H 2.97 . 1 155 . 24 ARG HE H 7.39 . 1 156 . 25 ILE H H 8.21 . 1 157 . 25 ILE HA H 3.86 . 1 158 . 25 ILE HB H 1.93 . 1 159 . 25 ILE HG12 H 1.61 . 2 160 . 25 ILE HG13 H 1.12 . 2 161 . 25 ILE HG2 H 0.85 . 1 162 . 25 ILE HD1 H 0.76 . 1 163 . 26 GLY H H 8.20 . 1 164 . 26 GLY HA2 H 3.85 . 1 165 . 26 GLY HA3 H 3.85 . 1 166 . 27 CYS H H 7.94 . 1 167 . 27 CYS HA H 4.29 . 1 168 . 27 CYS HB2 H 2.88 . 2 169 . 27 CYS HB3 H 2.73 . 2 170 . 28 ARG H H 7.86 . 1 171 . 28 ARG HA H 4.13 . 1 172 . 28 ARG HB2 H 1.85 . 2 173 . 28 ARG HB3 H 1.80 . 2 174 . 28 ARG HG2 H 1.58 . 1 175 . 28 ARG HG3 H 1.58 . 1 176 . 28 ARG HD2 H 3.12 . 1 177 . 28 ARG HD3 H 3.12 . 1 178 . 28 ARG HE H 7.39 . 1 179 . 29 HIS H H 8.05 . 1 180 . 29 HIS HA H 4.55 . 1 181 . 29 HIS HB2 H 3.20 . 2 182 . 29 HIS HB3 H 3.06 . 2 183 . 29 HIS HD2 H 6.98 . 1 184 . 29 HIS HE1 H 7.76 . 1 185 . 30 SER H H 7.93 . 1 186 . 30 SER HA H 4.39 . 1 187 . 30 SER HB2 H 3.92 . 2 188 . 30 SER HB3 H 3.88 . 2 189 . 31 ARG H H 8.13 . 1 190 . 31 ARG HA H 4.36 . 1 191 . 31 ARG HB2 H 1.92 . 2 192 . 31 ARG HB3 H 1.81 . 2 193 . 31 ARG HG2 H 1.65 . 1 194 . 31 ARG HG3 H 1.65 . 1 195 . 31 ARG HD2 H 3.18 . 1 196 . 31 ARG HD3 H 3.18 . 1 197 . 31 ARG HE H 7.39 . 1 198 . 32 ILE H H 7.86 . 1 199 . 32 ILE HA H 4.14 . 1 200 . 32 ILE HB H 1.86 . 1 201 . 32 ILE HG12 H 1.48 . 2 202 . 32 ILE HG13 H 1.17 . 2 203 . 32 ILE HG2 H 0.90 . 1 204 . 32 ILE HD1 H 0.85 . 1 205 . 33 GM1 H H 8.12 . 1 206 . 33 GM1 HA2 H 3.95 . 2 207 . 33 GM1 HA3 H 3.81 . 2 208 . 33 GM1 NH21 H 7.26 . 2 209 . 33 GM1 NH22 H 6.86 . 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_one _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Spectrometer_frequency_1H . _Mol_system_component_name Vpr50-82 _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 JHNHA 1 3NF H 1 3NF HA 6.4 . . . 2 JHNHA 3 ASP H 3 ASP HA 7.3 . . . 3 JHNHA 4 THR H 4 THR HA 5.8 . . . 4 JHNHA 5 TRP H 5 TRP HA 5.7 . . . 5 JHNHA 6 ALA H 6 ALA HA 5.3 . . . 6 JHNHA 9 GLU H 9 GLU HA 7.4 . . . 7 JHNHA 10 ALA H 10 ALA HA 5.1 . . . 8 JHNHA 11 ILE H 11 ILE HA 5.6 . . . 9 JHNHA 12 ILE H 12 ILE HA 7.6 . . . 10 JHNHA 13 ARG H 13 ARG HA 7.2 . . . 11 JHNHA 14 ILE H 14 ILE HA 7.7 . . . 12 JHNHA 15 LEU H 15 LEU HA 5.9 . . . 13 JHNHA 16 GLN H 16 GLN HA 4.7 . . . 14 JHNHA 17 GLN H 17 GLN HA 4.7 . . . 15 JHNHA 18 LEU H 18 LEU HA 4.2 . . . 16 JHNHA 19 LEU H 19 LEU HA 5.7 . . . 17 JHNHA 21 ILE H 21 ILE HA 4.0 . . . 18 JHNHA 22 HIS H 22 HIS HA 4.2 . . . 19 JHNHA 23 PHE H 23 PHE HA 6.7 . . . 20 JHNHA 24 ARG H 24 ARG HA 7.1 . . . 21 JHNHA 27 CYS H 27 CYS HA 5.9 . . . 22 JHNHA 28 ARG H 28 ARG HA 6.6 . . . 23 JHNHA 29 HIS H 29 HIS HA 7.5 . . . 24 JHNHA 30 SER H 30 SER HA 6.3 . . . stop_ save_