data_27491 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for SG4 variant of Schistocerca gregaria protease inhibitor 2 ; _BMRB_accession_number 27491 _BMRB_flat_file_name bmr27491.str _Entry_type original _Submission_date 2018-05-23 _Accession_date 2018-05-23 _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 Sebak Fanni . . 2 Bodor Andrea . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27492 'SGPI-2 variant' stop_ _Original_release_date 2018-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Directed Evolution of Canonical Loops and Their Swapping between Unrelated Serine Proteinase Inhibitors Disprove the Interscaffolding Additivity Model ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30543823 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boros Eszter . . 2 Sebak Fanni . . 3 Heja David . . 4 Szakacs David . . 5 Zboray Katalin . . 6 Schlosser Gitta . . 7 Micsonai Andras . . 8 Kardos Jozsef . . 9 Bodor Andrea . . 10 Pal Gabor . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 431 _Journal_issue 3 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 557 _Page_last 575 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SGPI-2 variant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SGPI-2 variant' $SGPI-2_variant stop_ _System_molecular_weight 4005 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SGPI-2_variant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SGPI-2_variant _Molecular_mass 4008 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'serine protease inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; GSGEVTCEPGTTFKDKCNTC RCGSDGKSADCTMKMCKQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 GLY 4 1 GLU 5 2 VAL 6 3 THR 7 4 CYS 8 5 GLU 9 6 PRO 10 7 GLY 11 8 THR 12 9 THR 13 10 PHE 14 11 LYS 15 12 ASP 16 13 LYS 17 14 CYS 18 15 ASN 19 16 THR 20 17 CYS 21 18 ARG 22 19 CYS 23 20 GLY 24 21 SER 25 22 ASP 26 23 GLY 27 24 LYS 28 25 SER 29 26 ALA 30 27 ASP 31 28 CYS 32 29 THR 33 30 MET 34 31 LYS 35 32 MET 36 33 CYS 37 34 LYS 38 35 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SGPI-2_variant 'desert locust' 7010 Eukaryota Metazoa Schistocerca gregaria 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 $SGPI-2_variant 'recombinant technology' . Escherichia coli . M13KO7 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 $SGPI-2_variant 1 mM 'natural abundance' MES 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DSS 5 uL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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 700 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm 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 'SGPI-2 variant' _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 2 5 VAL H H 8.207 0.02 1 2 2 5 VAL HA H 4.144 0.02 1 3 2 5 VAL HB H 1.956 0.02 1 4 2 5 VAL HG1 H 0.839 0.02 2 5 2 5 VAL HG2 H 0.754 0.02 1 6 2 5 VAL HG2 H 0.754 0.02 2 7 3 6 THR H H 7.996 0.02 1 8 3 6 THR HA H 4.760 0.02 1 9 3 6 THR HB H 4.043 0.02 1 10 3 6 THR HG2 H 1.153 0.02 1 11 4 7 CYS H H 8.589 0.02 1 12 4 7 CYS HA H 4.638 0.02 1 13 4 7 CYS HB2 H 2.850 0.02 1 14 4 7 CYS HB3 H 2.452 0.02 1 15 5 8 GLU H H 8.524 0.02 1 16 5 8 GLU HA H 4.666 0.02 1 17 5 8 GLU HB2 H 2.409 0.02 2 18 5 8 GLU HB3 H 2.409 0.02 2 19 5 8 GLU HG2 H 2.013 0.02 1 20 6 9 PRO HA H 4.053 0.02 1 21 6 9 PRO HB2 H 2.319 0.02 1 22 6 9 PRO HB3 H 1.937 0.02 1 23 6 9 PRO HG2 H 2.152 0.02 1 24 6 9 PRO HG3 H 1.774 0.02 1 25 6 9 PRO HD2 H 3.816 0.02 1 26 6 9 PRO HD3 H 3.816 0.02 2 27 7 10 GLY H H 7.619 0.02 1 28 7 10 GLY HA2 H 4.236 0.02 1 29 7 10 GLY HA3 H 3.758 0.02 1 30 8 11 THR H H 7.712 0.02 1 31 8 11 THR HA H 4.635 0.02 1 32 8 11 THR HB H 4.446 0.02 1 33 8 11 THR HG2 H 1.273 0.02 1 34 9 12 THR H H 8.560 0.02 1 35 9 12 THR HA H 5.526 0.02 1 36 9 12 THR HB H 4.030 0.02 1 37 9 12 THR HG2 H 1.130 0.02 1 38 10 13 PHE H H 8.961 0.02 1 39 10 13 PHE HA H 5.066 0.02 1 40 10 13 PHE HB2 H 3.143 0.02 2 41 10 13 PHE HB3 H 3.106 0.02 2 42 11 14 LYS H H 8.771 0.02 1 43 11 14 LYS HA H 4.811 0.02 1 44 11 14 LYS HB2 H 1.859 0.02 2 45 11 14 LYS HB3 H 1.859 0.02 2 46 11 14 LYS HG2 H 1.519 0.02 2 47 11 14 LYS HG3 H 1.519 0.02 2 48 11 14 LYS HD2 H 1.648 0.02 2 49 11 14 LYS HD3 H 1.648 0.02 2 50 12 15 ASP H H 8.190 0.02 1 51 12 15 ASP HA H 4.813 0.02 1 52 12 15 ASP HB2 H 2.506 0.02 1 53 12 15 ASP HB3 H 2.678 0.02 1 54 13 16 LYS H H 9.377 0.02 1 55 13 16 LYS HA H 3.794 0.02 1 56 13 16 LYS HB2 H 2.241 0.02 1 57 13 16 LYS HB3 H 1.880 0.02 1 58 13 16 LYS HG2 H 1.631 0.02 1 59 13 16 LYS HG3 H 1.513 0.02 1 60 14 17 CYS H H 8.442 0.02 1 61 14 17 CYS HA H 4.946 0.02 1 62 14 17 CYS HB2 H 3.353 0.02 1 63 14 17 CYS HB3 H 3.132 0.02 1 64 15 18 ASN H H 8.447 0.02 1 65 15 18 ASN HA H 4.829 0.02 1 66 15 18 ASN HB2 H 2.910 0.02 1 67 15 18 ASN HB3 H 2.608 0.02 1 68 16 19 THR H H 8.232 0.02 1 69 16 19 THR HA H 4.564 0.02 1 70 16 19 THR HB H 3.902 0.02 1 71 16 19 THR HG2 H 1.095 0.02 1 72 17 20 CYS H H 8.966 0.02 1 73 17 20 CYS HA H 5.196 0.02 1 74 17 20 CYS HB2 H 1.877 0.02 1 75 17 20 CYS HB3 H 1.071 0.02 1 76 18 21 ARG H H 8.551 0.02 1 77 18 21 ARG HA H 4.952 0.02 1 78 18 21 ARG HB2 H 1.837 0.02 1 79 18 21 ARG HB3 H 1.700 0.02 1 80 18 21 ARG HG2 H 1.530 0.02 1 81 18 21 ARG HG3 H 1.457 0.02 1 82 18 21 ARG HD2 H 3.157 0.02 2 83 18 21 ARG HD3 H 3.157 0.02 2 84 19 22 CYS H H 9.464 0.02 1 85 19 22 CYS HA H 4.755 0.02 1 86 19 22 CYS HB2 H 3.388 0.02 1 87 19 22 CYS HB3 H 2.925 0.02 1 88 20 23 GLY H H 9.198 0.02 1 89 20 23 GLY HA2 H 4.270 0.02 1 90 20 23 GLY HA3 H 3.954 0.02 1 91 21 24 SER H H 8.734 0.02 1 92 21 24 SER HA H 4.125 0.02 1 93 21 24 SER HB2 H 3.943 0.02 2 94 21 24 SER HB3 H 3.943 0.02 2 95 22 25 ASP H H 7.986 0.02 1 96 22 25 ASP HA H 4.551 0.02 1 97 22 25 ASP HB2 H 2.977 0.02 1 98 22 25 ASP HB3 H 2.697 0.02 1 99 23 26 GLY H H 7.916 0.02 1 100 23 26 GLY HA2 H 4.199 0.02 1 101 23 26 GLY HA3 H 4.024 0.02 1 102 24 27 LYS H H 7.980 0.02 1 103 24 27 LYS HA H 5.059 0.02 1 104 24 27 LYS HB2 H 2.027 0.02 1 105 24 27 LYS HB3 H 1.537 0.02 1 106 24 27 LYS HG2 H 1.363 0.02 1 107 24 27 LYS HG3 H 1.316 0.02 1 108 24 27 LYS HD2 H 1.719 0.02 1 109 24 27 LYS HD3 H 1.658 0.02 1 110 25 28 SER H H 7.818 0.02 1 111 25 28 SER HA H 4.616 0.02 1 112 25 28 SER HB2 H 4.038 0.02 1 113 25 28 SER HB3 H 3.811 0.02 1 114 26 29 ALA H H 8.747 0.02 1 115 26 29 ALA HA H 5.000 0.02 1 116 26 29 ALA HB H 1.394 0.02 1 117 27 30 ASP H H 8.285 0.02 1 118 27 30 ASP HA H 4.975 0.02 1 119 27 30 ASP HB2 H 2.805 0.02 1 120 27 30 ASP HB3 H 2.652 0.02 1 121 28 31 CYS H H 8.899 0.02 1 122 28 31 CYS HA H 5.637 0.02 1 123 28 31 CYS HB2 H 3.025 0.02 1 124 28 31 CYS HB3 H 2.921 0.02 1 125 29 32 THR H H 8.491 0.02 1 126 29 32 THR HA H 4.568 0.02 1 127 29 32 THR HB H 4.274 0.02 1 128 31 34 LYS H H 8.787 0.02 1 129 31 34 LYS HA H 4.236 0.02 1 130 31 34 LYS HB2 H 1.795 0.02 1 131 31 34 LYS HB3 H 1.728 0.02 1 132 31 34 LYS HG2 H 1.478 0.02 2 133 31 34 LYS HG3 H 1.478 0.02 2 134 32 35 MET H H 8.640 0.02 1 135 32 35 MET HA H 4.472 0.02 1 136 32 35 MET HB2 H 2.034 0.02 2 137 32 35 MET HB3 H 2.034 0.02 2 138 32 35 MET HG2 H 2.614 0.02 1 139 32 35 MET HG3 H 2.540 0.02 1 140 33 36 CYS H H 8.676 0.02 1 141 33 36 CYS HA H 4.898 0.02 1 142 33 36 CYS HB2 H 3.531 0.02 1 143 33 36 CYS HB3 H 2.841 0.02 1 144 34 37 LYS H H 8.581 0.02 1 145 34 37 LYS HA H 4.334 0.02 1 146 34 37 LYS HB2 H 1.864 0.02 1 147 34 37 LYS HB3 H 1.767 0.02 1 148 34 37 LYS HG2 H 1.455 0.02 2 149 34 37 LYS HG3 H 1.455 0.02 2 150 34 37 LYS HD2 H 1.690 0.02 2 151 34 37 LYS HD3 H 1.690 0.02 2 152 35 38 GLN H H 8.125 0.02 1 153 35 38 GLN HA H 4.174 0.02 1 154 35 38 GLN HB2 H 1.939 0.02 2 155 35 38 GLN HB3 H 1.939 0.02 2 156 35 38 GLN HG2 H 2.295 0.02 2 157 35 38 GLN HG3 H 2.295 0.02 2 stop_ save_