data_19580 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PAP262-270 in SDS micelles ; _BMRB_accession_number 19580 _BMRB_flat_file_name bmr19580.str _Entry_type original _Submission_date 2013-10-24 _Accession_date 2013-10-24 _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 Blokhin Dmitriy . . 2 Vklochkov Vladimir . . 3 Filippov Andrey . . 4 Antzutkin Oleg . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-27 original author . stop_ _Original_release_date 2014-10-27 save_ ############################# # Citation for this entry # ############################# save_PAP262-270 _Saveframe_category entry_citation _Citation_full . _Citation_title 'PAP262-270 in SDS micelles' _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 Blokhin Dmitriy . . 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 'PAP262-270 in SDS micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PAP262-270 in SDS micelles' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1051.228 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence XVLVNEILNHX loop_ _Residue_seq_code _Residue_label 1 ACE 2 VAL 3 LEU 4 VAL 5 ASN 6 GLU 7 ILE 8 LEU 9 ASN 10 HIS 11 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . 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_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _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 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 300 uM 'natural abundance' SDS 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '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 'PAP262-270 in SDS micelles' _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 ACE H1 H 2.133 0.000 . 2 1 1 ACE H2 H 2.133 0.000 . 3 1 1 ACE H3 H 2.133 0.000 . 4 2 2 VAL H H 8.130 0.002 . 5 2 2 VAL HA H 3.799 0.006 . 6 2 2 VAL HB H 2.048 0.006 . 7 2 2 VAL HG1 H 1.033 0.003 . 8 2 2 VAL HG2 H 0.945 0.003 . 9 3 3 LEU H H 8.275 0.003 . 10 3 3 LEU HA H 4.143 0.011 . 11 3 3 LEU HB2 H 1.815 0.007 . 12 3 3 LEU HB3 H 1.815 0.007 . 13 3 3 LEU HG H 1.659 0.005 . 14 3 3 LEU HD1 H 0.946 0.007 . 15 3 3 LEU HD2 H 0.871 0.005 . 16 4 4 VAL H H 7.747 0.003 . 17 4 4 VAL HA H 3.521 0.003 . 18 4 4 VAL HB H 2.002 0.005 . 19 4 4 VAL HG1 H 1.046 0.005 . 20 4 4 VAL HG2 H 0.941 0.007 . 21 5 5 ASN H H 7.976 0.003 . 22 5 5 ASN HA H 4.367 0.007 . 23 5 5 ASN HB2 H 2.827 0.005 . 24 5 5 ASN HB3 H 2.724 0.003 . 25 5 5 ASN HD21 H 7.736 0.004 . 26 5 5 ASN HD22 H 6.885 0.002 . 27 6 6 GLU H H 7.987 0.003 . 28 6 6 GLU HA H 4.175 0.011 . 29 6 6 GLU HB2 H 2.337 0.007 . 30 6 6 GLU HB3 H 2.144 0.009 . 31 6 6 GLU HG2 H 2.532 0.006 . 32 6 6 GLU HG3 H 2.532 0.006 . 33 7 7 ILE H H 8.101 0.002 . 34 7 7 ILE HA H 3.697 0.006 . 35 7 7 ILE HB H 2.008 0.007 . 36 7 7 ILE HG12 H 1.802 0.004 . 37 7 7 ILE HG13 H 1.049 0.003 . 38 7 7 ILE HG2 H 0.890 0.003 . 39 7 7 ILE HD1 H 0.812 0.001 . 40 8 8 LEU H H 8.289 0.003 . 41 8 8 LEU HA H 4.093 0.009 . 42 8 8 LEU HB2 H 1.815 0.007 . 43 8 8 LEU HB3 H 1.815 0.007 . 44 8 8 LEU HG H 1.529 0.007 . 45 8 8 LEU HD1 H 0.940 0.000 . 46 8 8 LEU HD2 H 0.867 0.004 . 47 9 9 ASN H H 7.891 0.003 . 48 9 9 ASN HA H 4.643 0.003 . 49 9 9 ASN HB2 H 2.760 0.005 . 50 9 9 ASN HB3 H 2.760 0.005 . 51 9 9 ASN HD21 H 7.501 0.014 . 52 9 9 ASN HD22 H 6.840 0.002 . 53 10 10 HIS H H 7.885 0.002 . 54 10 10 HIS HA H 4.404 0.008 . 55 10 10 HIS HB2 H 3.403 0.004 . 56 10 10 HIS HB3 H 3.283 0.006 . 57 10 10 HIS HD2 H 7.517 0.002 . 58 10 10 HIS HE1 H 8.694 0.003 . 59 11 11 NH2 HN1 H 7.463 0.001 . 60 11 11 NH2 HN2 H 7.092 0.001 . stop_ save_