data_34305 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Trpzip2 structure in presence of exogenous haloprotectant molecule. ; _BMRB_accession_number 34305 _BMRB_flat_file_name bmr34305.str _Entry_type original _Submission_date 2018-07-31 _Accession_date 2018-07-31 _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 Prior S. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 "13C chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-08 original BMRB . stop_ _Original_release_date 2019-08-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Trpzip2 structure in presence of exogenous haloprotectant molecule. ; _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 Prior S. H. . 2 Scowen I. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 Trpzip2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 1608.776 _Mol_thiol_state 'not present' _Details Synthetic ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; SWTWENGKWTWKX ; loop_ _Residue_seq_code _Residue_label 1 SER 2 TRP 3 THR 4 TRP 5 GLU 6 ASN 7 GLY 8 LYS 9 TRP 10 THR 11 TRP 12 LYS 13 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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 . 32630 . . . . 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 '3 mM Trpzip2, 50 mM potassium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _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 . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 5.5 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TMS C 13 'methyl carbons' ppm 0 internal direct . . . . TMS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 SER HA H 3.470 0.007 1 2 1 1 SER HB2 H 3.742 0.004 1 3 1 1 SER HB3 H 3.742 0.004 1 4 1 1 SER CA C 57.305 . 1 5 1 1 SER CB C 62.455 . 1 6 2 2 TRP H H 8.768 0.006 1 7 2 2 TRP HA H 5.116 0.005 1 8 2 2 TRP HB2 H 2.944 0.008 2 9 2 2 TRP HB3 H 2.944 0.008 2 10 2 2 TRP HD1 H 7.308 0.002 1 11 2 2 TRP HE1 H 10.160 0.003 1 12 2 2 TRP HE3 H 7.312 0.007 1 13 2 2 TRP HZ2 H 7.201 0.003 1 14 2 2 TRP HZ3 H 7.126 0.008 1 15 2 2 TRP HH2 H 7.201 0.003 1 16 2 2 TRP CA C 57.152 . 1 17 2 2 TRP CB C 31.092 . 1 18 3 3 THR H H 9.404 0.006 1 19 3 3 THR HA H 4.809 0.018 1 20 3 3 THR HB H 3.931 0.007 1 21 3 3 THR HG2 H 1.045 0.009 1 22 3 3 THR CB C 71.562 . 1 23 3 3 THR CG2 C 20.974 . 1 24 4 4 TRP H H 8.682 0.005 1 25 4 4 TRP HA H 4.583 0.008 1 26 4 4 TRP HB2 H 2.863 0.011 1 27 4 4 TRP HB3 H 2.015 0.011 1 28 4 4 TRP HD1 H 6.770 0.002 1 29 4 4 TRP HE1 H 9.794 0.002 1 30 4 4 TRP HE3 H 5.709 0.005 1 31 4 4 TRP HZ2 H 7.136 0.005 1 32 4 4 TRP HZ3 H 6.499 0.004 1 33 4 4 TRP HH2 H 6.886 0.008 1 34 4 4 TRP CB C 28.736 0.054 1 35 5 5 GLU H H 8.415 0.001 1 36 5 5 GLU HA H 4.278 0.003 1 37 5 5 GLU HB2 H 1.689 0.016 2 38 5 5 GLU HB3 H 1.846 0.02 2 39 5 5 GLU HG2 H 2.019 0.01 2 40 5 5 GLU HG3 H 2.092 0.005 2 41 5 5 GLU CA C 55.333 . 1 42 5 5 GLU CB C 31.889 0.015 1 43 5 5 GLU CG C 35.140 0.017 1 44 6 6 ASN H H 9.031 0.003 1 45 6 6 ASN HA H 4.102 0.008 1 46 6 6 ASN HB2 H 2.836 0.009 2 47 6 6 ASN HB3 H 2.546 0.014 2 48 6 6 ASN HD21 H 6.573 0.002 1 49 6 6 ASN HD22 H 7.251 0.005 1 50 6 6 ASN CA C 54.038 . 1 51 6 6 ASN CB C 37.538 0.076 1 52 7 7 GLY H H 7.492 0.005 1 53 7 7 GLY HA2 H 3.745 0.011 2 54 7 7 GLY HA3 H 3.171 0.008 2 55 7 7 GLY CA C 45.730 . 1 56 8 8 LYS H H 6.806 0.004 1 57 8 8 LYS HA H 4.191 0.007 1 58 8 8 LYS HB2 H 1.631 0.01 2 59 8 8 LYS HB3 H 1.621 0.021 2 60 8 8 LYS HG2 H 1.576 0.019 1 61 8 8 LYS HG3 H 1.576 0.019 1 62 8 8 LYS HD2 H 1.626 0.008 1 63 8 8 LYS HD3 H 1.626 0.008 1 64 8 8 LYS HE2 H 2.928 0.003 1 65 8 8 LYS HE3 H 2.928 0.003 1 66 8 8 LYS HZ H 7.443 0.007 1 67 8 8 LYS CA C 54.564 . 1 68 8 8 LYS CB C 35.446 0.047 1 69 9 9 TRP H H 8.509 0.002 1 70 9 9 TRP HA H 5.048 0.008 1 71 9 9 TRP HB2 H 3.175 0.01 1 72 9 9 TRP HB3 H 2.824 0.005 1 73 9 9 TRP HD1 H 7.143 0.006 1 74 9 9 TRP HE1 H 9.732 0.008 1 75 9 9 TRP HE3 H 7.144 0.021 1 76 9 9 TRP HZ2 H 7.102 0.003 1 77 9 9 TRP HZ3 H 6.979 0.013 1 78 9 9 TRP HH2 H 7.118 0.012 1 79 9 9 TRP CA C 57.159 . 1 80 9 9 TRP CB C 29.836 0.024 1 81 10 10 THR H H 9.691 0.008 1 82 10 10 THR HA H 4.788 0.002 1 83 10 10 THR HB H 3.949 0.005 1 84 10 10 THR HG2 H 1.104 0.009 1 85 10 10 THR CB C 71.635 . 1 86 11 11 TRP H H 8.852 0.003 1 87 11 11 TRP HA H 4.170 0.008 1 88 11 11 TRP HB2 H 2.672 0.004 2 89 11 11 TRP HB3 H 1.945 0.008 2 90 11 11 TRP HD1 H 6.722 0.002 1 91 11 11 TRP HE1 H 9.927 0.003 1 92 11 11 TRP HE3 H 5.250 0.004 1 93 11 11 TRP HZ2 H 7.316 0.004 1 94 11 11 TRP HZ3 H 6.509 0.004 1 95 11 11 TRP HH2 H 7.024 0.003 1 96 11 11 TRP CA C 56.969 . 1 97 11 11 TRP CB C 28.656 0.033 1 98 12 12 LYS H H 7.515 0.006 1 99 12 12 LYS HA H 4.109 0.014 1 100 12 12 LYS HB2 H 1.294 0.002 2 101 12 12 LYS HB3 H 1.422 0.002 2 102 12 12 LYS HG2 H 1.070 . 2 103 12 12 LYS HG3 H 1.145 . 2 104 12 12 LYS HD2 H 1.424 0.005 1 105 12 12 LYS HD3 H 1.424 0.005 1 106 12 12 LYS HE2 H 2.743 0.005 1 107 12 12 LYS HE3 H 2.743 0.005 1 108 12 12 LYS CA C 54.038 . 1 109 12 12 LYS CB C 33.434 0.084 1 110 13 13 NH2 HN1 H 6.811 0.001 1 111 13 13 NH2 HN2 H 7.507 0.004 1 stop_ save_