data_34306 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Trpzip2 structure in presence of exogenous haloprotectant molecule. ; _BMRB_accession_number 34306 _BMRB_flat_file_name bmr34306.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" 88 "13C chemical shifts" 40 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. . 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 . ############################## # 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 '2 mM Trpzip2, 50 mM potassium phosphate, 250 mM ectoine, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' ectoine 250 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 'chemical shift assignment' 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 3.458 0.017 1 2 1 1 SER HB2 H 3.726 0.008 1 3 1 1 SER HB3 H 3.726 0.008 1 4 1 1 SER CA C 57.328 . 1 5 1 1 SER CB C 62.473 . 1 6 2 2 TRP H H 8.809 0.008 1 7 2 2 TRP HA H 5.161 0.007 1 8 2 2 TRP HB2 H 3.033 0.016 2 9 2 2 TRP HB3 H 2.993 0.028 2 10 2 2 TRP HD1 H 7.339 0.009 1 11 2 2 TRP HE1 H 10.238 0.003 1 12 2 2 TRP HE3 H 7.385 0.012 1 13 2 2 TRP HZ2 H 7.339 0.01 1 14 2 2 TRP HZ3 H 7.127 0.003 1 15 2 2 TRP HH2 H 7.201 0.008 1 16 2 2 TRP CA C 57.250 . 1 17 2 2 TRP CB C 31.040 . 1 18 2 2 TRP CD1 C 127.609 . 1 19 2 2 TRP CE3 C 120.064 . 1 20 2 2 TRP CZ2 C 114.851 . 1 21 2 2 TRP CZ3 C 122.650 . 1 22 2 2 TRP CH2 C 124.813 . 1 23 3 3 THR H H 9.467 0.005 1 24 3 3 THR HA H 4.820 0.001 1 25 3 3 THR HB H 3.929 0.007 1 26 3 3 THR HG2 H 1.048 0.006 1 27 3 3 THR CB C 71.707 . 1 28 3 3 THR CG2 C 21.120 . 1 29 4 4 TRP H H 8.710 0.002 1 30 4 4 TRP HA H 4.566 0.015 1 31 4 4 TRP HB2 H 2.839 0.006 1 32 4 4 TRP HB3 H 1.934 0.007 1 33 4 4 TRP HD1 H 6.712 0.004 1 34 4 4 TRP HE1 H 9.792 0.004 1 35 4 4 TRP HE3 H 5.630 0.008 1 36 4 4 TRP HZ2 H 7.129 0.006 1 37 4 4 TRP HZ3 H 6.479 0.007 1 38 4 4 TRP HH2 H 6.874 0.008 1 39 4 4 TRP CB C 28.791 . 1 40 4 4 TRP CD1 C 127.387 . 1 41 4 4 TRP CE3 C 120.177 . 1 42 4 4 TRP CZ2 C 113.594 . 1 43 4 4 TRP CZ3 C 121.378 . 1 44 4 4 TRP CH2 C 124.541 . 1 45 5 5 GLU H H 8.375 0.005 1 46 5 5 GLU HA H 4.253 0.003 1 47 5 5 GLU HB2 H 1.671 0.011 2 48 5 5 GLU HB3 H 1.826 0.004 2 49 5 5 GLU HG2 H 1.974 . 2 50 5 5 GLU HG3 H 2.042 . 2 51 5 5 GLU CB C 32.305 . 1 52 6 6 ASN H H 9.012 0.007 1 53 6 6 ASN HA H 4.091 0.012 1 54 6 6 ASN HB2 H 2.829 0.008 2 55 6 6 ASN HB3 H 2.534 0.006 2 56 6 6 ASN HD21 H 6.576 0.001 1 57 6 6 ASN HD22 H 7.239 0.002 1 58 6 6 ASN CA C 53.943 . 1 59 6 6 ASN CB C 37.615 0.062 1 60 7 7 GLY H H 7.425 0.003 1 61 7 7 GLY HA2 H 3.719 0.013 2 62 7 7 GLY HA3 H 3.126 0.014 2 63 7 7 GLY CA C 46.132 . 1 64 8 8 LYS H H 6.732 0.008 1 65 8 8 LYS HA H 4.139 0.007 1 66 8 8 LYS HB2 H 1.601 0.012 2 67 8 8 LYS HB3 H 1.574 0.011 2 68 8 8 LYS HG2 H 1.166 0.019 2 69 8 8 LYS HG3 H 1.119 0.017 2 70 8 8 LYS HD2 H 1.567 0.009 2 71 8 8 LYS HD3 H 1.567 0.009 2 72 8 8 LYS HE2 H 2.918 0.006 1 73 8 8 LYS HE3 H 2.918 0.006 1 74 8 8 LYS CD C 29.069 . 1 75 9 9 TRP H H 8.515 0.009 1 76 9 9 TRP HA H 5.094 0.007 1 77 9 9 TRP HB2 H 3.178 0.007 1 78 9 9 TRP HB3 H 2.883 0.006 1 79 9 9 TRP HD1 H 7.215 0.006 1 80 9 9 TRP HE1 H 9.865 0.006 1 81 9 9 TRP HE3 H 7.241 0.013 1 82 9 9 TRP HZ2 H 7.185 0.012 1 83 9 9 TRP HZ3 H 7.012 0.01 1 84 9 9 TRP HH2 H 7.117 0.005 1 85 9 9 TRP CA C 57.259 . 1 86 9 9 TRP CB C 29.986 . 1 87 9 9 TRP CD1 C 127.612 . 1 88 9 9 TRP CE3 C 120.024 . 1 89 9 9 TRP CZ2 C 115.087 . 1 90 9 9 TRP CZ3 C 122.065 . 1 91 9 9 TRP CH2 C 124.596 . 1 92 10 10 THR H H 9.745 0.007 1 93 10 10 THR HA H 4.809 0.002 1 94 10 10 THR HB H 3.954 0.013 1 95 10 10 THR HG2 H 1.100 0.007 1 96 10 10 THR CB C 71.707 . 1 97 10 10 THR CG2 C 21.026 . 1 98 11 11 TRP H H 8.873 0.009 1 99 11 11 TRP HA H 4.190 0.007 1 100 11 11 TRP HB2 H 2.675 0.011 1 101 11 11 TRP HB3 H 1.928 0.008 1 102 11 11 TRP HD1 H 6.715 0.006 1 103 11 11 TRP HE1 H 9.945 0.001 1 104 11 11 TRP HE3 H 5.224 0.009 1 105 11 11 TRP HZ2 H 7.311 0.008 1 106 11 11 TRP HZ3 H 6.506 0.005 1 107 11 11 TRP HH2 H 7.021 0.005 1 108 11 11 TRP CB C 28.636 . 1 109 11 11 TRP CD1 C 127.387 . 1 110 11 11 TRP CE3 C 120.690 . 1 111 11 11 TRP CZ2 C 114.566 . 1 112 11 11 TRP CZ3 C 120.492 . 1 113 11 11 TRP CH2 C 123.762 . 1 114 12 12 LYS H H 7.531 0.003 1 115 12 12 LYS HA H 4.112 0.006 1 116 12 12 LYS HB2 H 1.297 0.018 2 117 12 12 LYS HB3 H 1.413 0.013 2 118 12 12 LYS HG2 H 1.101 0.019 2 119 12 12 LYS HG3 H 1.130 0.007 2 120 12 12 LYS HD2 H 1.432 0.015 2 121 12 12 LYS HD3 H 1.432 0.015 2 122 12 12 LYS HE2 H 2.731 0.011 2 123 12 12 LYS HE3 H 2.731 0.011 2 124 12 12 LYS CA C 54.191 . 1 125 12 12 LYS CB C 33.478 . 1 126 12 12 LYS CD C 28.664 . 1 127 13 13 NH2 HN1 H 6.810 0.003 1 128 13 13 NH2 HN2 H 7.511 0.006 1 stop_ save_