data_1887 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Conformational Preferences of Immunogenic Peptides Derived from the Principal Neutralizing Determinant of the HIV-1 Envelope Glycoprotein gp120 ; _BMRB_accession_number 1887 _BMRB_flat_file_name bmr1887.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _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 Chandrasekhar Kasibhatla . . 2 Profy Albert T. . 3 Dyson H. Jane . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-10 revision BMRB 'Updated non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 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' 2008-03-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Chandrasekhar, Kasibhatla, Profy, Albert T., Dyson, H. Jane, "Solution Conformational Preferences of Immunogenic Peptides Derived from the Principal Neutralizing Determinant of the HIV-1 Envelope Glycoprotein gp120," Biochemistry 30, 9187-9194 (1991). ; _Citation_title ; Solution Conformational Preferences of Immunogenic Peptides Derived from the Principal Neutralizing Determinant of the HIV-1 Envelope Glycoprotein gp120 ; _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 Chandrasekhar Kasibhatla . . 2 Profy Albert T. . 3 Dyson H. Jane . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9187 _Page_last 9194 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_gp120 _Saveframe_category molecular_system _Mol_system_name gp120 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gp120 $gp120 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_gp120 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gp120 _Name_variant RP342 _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence IHIGPGRAFYTX loop_ _Residue_seq_code _Residue_label 1 ILE 2 HIS 3 ILE 4 GLY 5 PRO 6 GLY 7 ARG 8 ALA 9 PHE 10 TYR 11 THR 12 CY3 stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2001-05-09 save_ ###################### # Polymer residues # ###################### save_chem_comp_CY3 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 2-AMINO-3-MERCAPTO-PROPIONAMIDE _BMRB_code CY3 _PDB_code CY3 _Standard_residue_derivative . _Molecular_mass 120.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? N1 N1 N . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HN11 HN11 H . 0 . ? HN12 HN12 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C N1 ? ? SING CB SG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING SG HG ? ? SING N1 HN11 ? ? SING N1 HN12 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $gp120 HIV . . . HIV . generic 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 $gp120 '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 4.06 . n/a temperature 278 . 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 p-dioxane H . . ppm 3.75 . . . . . $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 gp120 _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 ILE HA H 3.87 . 1 2 . 1 ILE HB H 1.96 . 1 3 . 1 ILE HG12 H 1.18 . 2 4 . 1 ILE HG13 H 1.48 . 2 5 . 1 ILE HG2 H .97 . 1 6 . 1 ILE HD1 H .9 . 1 7 . 2 HIS H H 9.01 . 1 8 . 2 HIS HA H 4.76 . 1 9 . 2 HIS HB2 H 3.18 . 1 10 . 2 HIS HB3 H 3.18 . 1 11 . 2 HIS HD2 H 7.26 . 1 12 . 2 HIS HE1 H 8.57 . 1 13 . 3 ILE H H 8.57 . 1 14 . 3 ILE HA H 4.2 . 1 15 . 3 ILE HB H 1.81 . 1 16 . 3 ILE HG12 H 1.15 . 2 17 . 3 ILE HG13 H 1.48 . 2 18 . 3 ILE HG2 H .9 . 1 19 . 3 ILE HD1 H .83 . 1 20 . 4 GLY H H 8.5 . 1 21 . 4 GLY HA2 H 4.05 . 2 22 . 4 GLY HA3 H 4.12 . 2 23 . 5 PRO HA H 4.45 . 1 24 . 5 PRO HB2 H 1.98 . 2 25 . 5 PRO HB3 H 2.26 . 2 26 . 5 PRO HG2 H 2.02 . 1 27 . 5 PRO HG3 H 2.02 . 1 28 . 5 PRO HD2 H 3.64 . 1 29 . 5 PRO HD3 H 3.64 . 1 30 . 6 GLY H H 8.63 . 1 31 . 6 GLY HA2 H 3.96 . 1 32 . 6 GLY HA3 H 3.96 . 1 33 . 7 ARG H H 8.28 . 1 34 . 7 ARG HA H 4.26 . 1 35 . 7 ARG HB2 H 1.73 . 2 36 . 7 ARG HB3 H 1.65 . 2 37 . 7 ARG HG2 H 1.58 . 1 38 . 7 ARG HG3 H 1.58 . 1 39 . 7 ARG HD2 H 3.14 . 1 40 . 7 ARG HD3 H 3.14 . 1 41 . 7 ARG HE H 7.2 . 1 42 . 8 ALA H H 8.42 . 1 43 . 8 ALA HA H 4.22 . 1 44 . 8 ALA HB H 1.27 . 1 45 . 9 PHE H H 8.21 . 1 46 . 9 PHE HA H 4.51 . 1 47 . 9 PHE HB2 H 3.01 . 1 48 . 9 PHE HB3 H 3.01 . 1 49 . 9 PHE HD1 H 7.13 . 1 50 . 9 PHE HD2 H 7.13 . 1 51 . 9 PHE HE1 H 7.33 . 1 52 . 9 PHE HE2 H 7.33 . 1 53 . 9 PHE HZ H 7.29 . 1 54 . 10 TYR H H 8.13 . 1 55 . 10 TYR HA H 4.6 . 1 56 . 10 TYR HB2 H 2.91 . 2 57 . 10 TYR HB3 H 3 . 2 58 . 10 TYR HD1 H 7.1 . 1 59 . 10 TYR HD2 H 7.1 . 1 60 . 10 TYR HE1 H 6.8 . 1 61 . 10 TYR HE2 H 6.8 . 1 62 . 11 THR H H 8.11 . 1 63 . 11 THR HA H 4.3 . 1 64 . 11 THR HB H 4.15 . 1 65 . 11 THR HG2 H 1.17 . 1 66 . 12 CY3 H H 8.35 . 1 67 . 12 CY3 HA H 4.46 . 1 68 . 12 CY3 HB2 H 2.93 . 1 69 . 12 CY3 HB3 H 2.93 . 1 stop_ save_