data_17619 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N assignments of WALP19-P8 peptide in SDS micelles ; _BMRB_accession_number 17619 _BMRB_flat_file_name bmr17619.str _Entry_type original _Submission_date 2011-05-02 _Accession_date 2011-05-02 _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 Vostrikov Vitaly V. . 2 Courtney Joseph M. . 3 Hinton James F. . 4 Koeppe Roger E. II stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 "15N chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17618 'WALP19-P10 in SDS micelles' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Comparison of Proline Substitutions at Positions 8 and 10 in WALP19' _Citation_status 'in preparation' _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 Vostrikov Vitaly V. . 2 Courtney Joseph M. . 3 Hinton James F. . 4 Koeppe Roger E. II stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name WALP19 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WALP19-P8 $WALP19-P8 'ACETYL GROUP' $ACE ETHANOLAMINE $ETA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WALP19-P8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WALP19-P8 _Molecular_mass 2093.538 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence GWWLALAPALALALALWWA loop_ _Residue_seq_code _Residue_label 1 GLY 2 TRP 3 TRP 4 LEU 5 ALA 6 LEU 7 ALA 8 PRO 9 ALA 10 LEU 11 ALA 12 LEU 13 ALA 14 LEU 15 ALA 16 LEU 17 TRP 18 TRP 19 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2LCO "1h And 15n Assignments Of Walp19-P8 Peptide In Sds Micelles" 100.00 21 100.00 100.00 1.60e+00 stop_ save_ ############# # Ligands # ############# save_ACE _Saveframe_category ligand _Mol_type non-polymer _Name_common "ACE (ACETYL GROUP)" _BMRB_code . _PDB_code ACE _Molecular_mass 44.053 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 6 12:40:48 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_ETA _Saveframe_category ligand _Mol_type "non-polymer (L-peptide COOH carboxy terminus)" _Name_common "ETA (ETHANOLAMINE)" _BMRB_code . _PDB_code ETA _Molecular_mass 61.083 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 6 12:45:45 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA C . 0 . ? N N N . 0 . ? CB CB C . 0 . ? O O O . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HO HO 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 CA N ? ? SING CA CB ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING N HN1 ? ? SING N HN2 ? ? SING CB O ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING O HO ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $WALP19-P8 . . . . . . 'Synthetic sequence' 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 $WALP19-P8 'chemical synthesis' . . . . . $ACE 'chemical synthesis' . . . . . $ETA 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Structural studies' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WALP19-P8 2.9 mM 'natural abundance' SDS 233 mM '[U-100% 2H]' TFE 3.4 % '[U-100% 2H]' H2O 88.3 % 'natural abundance' D2O 8.3 % 'natural abundance' 'potassium phosphate' 32 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.24 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Structural studies' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 6.0 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 water H 1 protons ppm 4.7 internal direct . . . 1 '[15N] ammonium chloride' N 15 nitrogen ppm 24.9 external direct . . . 1 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name WALP19-P8 _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 1 GLY H H 6.80 0.008 1 2 1 1 GLY HA2 H 3.88 0.005 1 3 1 1 GLY HA3 H 3.65 0.004 1 4 1 1 GLY N N 111.70 0.1 1 5 2 2 TRP H H 7.90 0.001 1 6 2 2 TRP HA H 4.35 0.005 1 7 2 2 TRP HB2 H 3.39 0.003 2 8 2 2 TRP HB3 H 3.39 0.003 2 9 2 2 TRP HD1 H 7.52 0.007 1 10 2 2 TRP HE1 H 10.09 0.001 1 11 2 2 TRP HZ2 H 7.63 0.05 1 12 2 2 TRP N N 119.80 0.1 1 13 2 2 TRP NE1 N 128.70 0.1 1 14 3 3 TRP H H 6.79 0.004 1 15 3 3 TRP HA H 4.20 0.003 1 16 3 3 TRP HB2 H 2.97 0.314 2 17 3 3 TRP HB3 H 2.97 0.314 2 18 3 3 TRP HD1 H 6.99 0.003 1 19 3 3 TRP HE1 H 10.06 0.002 1 20 3 3 TRP HE3 H 7.25 0.003 1 21 3 3 TRP HZ2 H 7.56 0.004 1 22 3 3 TRP HZ3 H 7.08 0.003 1 23 3 3 TRP N N 117.50 0.1 1 24 3 3 TRP NE1 N 128.80 0.1 1 25 4 4 LEU H H 7.35 0.002 1 26 4 4 LEU HA H 4.08 0.004 1 27 4 4 LEU HB2 H 1.60 0.035 2 28 4 4 LEU HB3 H 1.60 0.035 2 29 4 4 LEU HG H 1.43 0.075 1 30 4 4 LEU HD1 H 0.91 0.004 1 31 4 4 LEU HD2 H 0.98 0.007 1 32 4 4 LEU N N 120.30 0.1 1 33 5 5 ALA H H 7.82 0.003 1 34 5 5 ALA HA H 4.26 0.012 1 35 5 5 ALA HB H 1.71 0.006 1 36 5 5 ALA N N 117.40 0.1 1 37 6 6 LEU H H 7.78 0.003 1 38 6 6 LEU HA H 4.41 0.005 1 39 6 6 LEU HB2 H 2.14 0.002 1 40 6 6 LEU HB3 H 2.03 0.001 1 41 6 6 LEU HG H 1.86 0.005 1 42 6 6 LEU HD1 H 1.17 0.046 2 43 6 6 LEU HD2 H 1.17 0.046 2 44 6 6 LEU N N 114.10 0.1 1 45 7 7 ALA H H 8.09 0.002 1 46 7 7 ALA HA H 4.40 0.001 1 47 7 7 ALA HB H 1.71 0.004 1 48 7 7 ALA N N 119.70 0.1 1 49 8 8 PRO HA H 4.14 0.007 1 50 8 8 PRO HB2 H 2.38 0.003 1 51 8 8 PRO HB3 H 1.97 0.002 1 52 8 8 PRO HG2 H 2.27 0.005 2 53 8 8 PRO HG3 H 2.27 0.005 2 54 8 8 PRO HD2 H 3.74 0.003 2 55 8 8 PRO HD3 H 3.74 0.003 2 56 9 9 ALA H H 7.25 0.003 1 57 9 9 ALA HA H 4.18 0.004 1 58 9 9 ALA HB H 1.64 0.001 1 59 9 9 ALA N N 117.30 0.1 1 60 10 10 LEU H H 8.19 0.001 1 61 10 10 LEU HA H 4.20 0.005 1 62 10 10 LEU HB2 H 1.94 0.004 2 63 10 10 LEU HB3 H 1.94 0.004 2 64 10 10 LEU HG H 1.79 0.006 1 65 10 10 LEU HD1 H 1.02 0.029 2 66 10 10 LEU HD2 H 1.02 0.029 2 67 10 10 LEU N N 117.00 0.1 1 68 11 11 ALA H H 8.23 0.002 1 69 11 11 ALA HA H 4.12 0.011 1 70 11 11 ALA HB H 1.57 0.003 1 71 11 11 ALA N N 119.60 0.1 1 72 12 12 LEU H H 8.10 0.003 1 73 12 12 LEU HA H 4.21 0.006 1 74 12 12 LEU HB2 H 1.93 0.008 2 75 12 12 LEU HB3 H 1.93 0.008 2 76 12 12 LEU HD1 H 1.06 0.001 2 77 12 12 LEU HD2 H 1.06 0.001 2 78 12 12 LEU N N 116.80 0.1 1 79 13 13 ALA H H 8.32 0.002 1 80 13 13 ALA HA H 4.19 0.003 1 81 13 13 ALA HB H 1.68 0.006 1 82 13 13 ALA N N 120.60 0.1 1 83 14 14 LEU H H 8.48 0.005 1 84 14 14 LEU HA H 4.37 0.004 1 85 14 14 LEU HB2 H 1.98 0.008 1 86 14 14 LEU HB3 H 2.08 0.002 1 87 14 14 LEU HD1 H 1.03 0.024 2 88 14 14 LEU HD2 H 1.03 0.024 2 89 14 14 LEU N N 117.10 0.1 1 90 15 15 ALA H H 8.56 0.004 1 91 15 15 ALA HA H 4.36 0.01 1 92 15 15 ALA HB H 1.76 0.005 1 93 15 15 ALA N N 120.90 0.543 1 94 16 16 LEU H H 8.71 0.002 1 95 16 16 LEU HA H 4.26 0.003 1 96 16 16 LEU HB2 H 2.09 0.002 1 97 16 16 LEU HB3 H 2.19 0.002 1 98 16 16 LEU HD1 H 1.05 0.004 2 99 16 16 LEU HD2 H 1.05 0.004 2 100 16 16 LEU N N 117.80 0.1 1 101 17 17 TRP H H 8.80 0.002 1 102 17 17 TRP HA H 4.47 0.016 1 103 17 17 TRP HB2 H 3.85 0.003 1 104 17 17 TRP HB3 H 3.50 0.003 1 105 17 17 TRP HD1 H 7.23 0.004 1 106 17 17 TRP HE1 H 9.88 0.05 1 107 17 17 TRP HE3 H 7.85 0.002 1 108 17 17 TRP HZ2 H 7.66 0.011 1 109 17 17 TRP N N 121.30 0.1 1 110 17 17 TRP NE1 N 128.20 0.1 1 111 18 18 TRP H H 9.14 0.003 1 112 18 18 TRP HA H 4.05 0.005 1 113 18 18 TRP HB2 H 3.59 0.008 2 114 18 18 TRP HB3 H 3.59 0.008 2 115 18 18 TRP HD1 H 7.23 0.003 1 116 18 18 TRP HE1 H 9.77 0.002 1 117 18 18 TRP HE3 H 7.68 0.002 1 118 18 18 TRP HZ2 H 7.61 0.05 1 119 18 18 TRP N N 120.70 0.1 1 120 18 18 TRP NE1 N 127.50 0.1 1 121 19 19 ALA H H 8.65 0.002 1 122 19 19 ALA HA H 4.06 0.004 1 123 19 19 ALA HB H 1.65 0.002 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',,' stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ACETYL GROUP' _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 0 1 ACE H1 H 2.08 0.003 1 2 0 1 ACE H2 H 2.08 0.003 1 3 0 1 ACE H3 H 2.08 0.003 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',,' stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ETHANOLAMINE _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 20 1 ETA HA1 H 3.38 0.05 4 2 20 1 ETA HA2 H 3.38 0.05 4 3 20 1 ETA HB1 H 3.38 0.05 4 4 20 1 ETA HB2 H 3.38 0.05 4 5 20 1 ETA HN1 H 7.66 0.003 1 6 20 1 ETA HN2 H 7.66 0.003 1 7 20 1 ETA HO H 3.79 0.05 1 8 20 1 ETA N N 112.10 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',,' stop_ save_