data_5133 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments of ATTm, a truncated version of ATT, an trypsin/chymotrypsin inhibitor from Arabidopsis thaliana ; _BMRB_accession_number 5133 _BMRB_flat_file_name bmr5133.str _Entry_type original _Submission_date 2001-09-06 _Accession_date 2001-09-06 _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 Zhao Qin . . 2 Chae Young-Kee . . 3 Markley John L . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 57 "13C chemical shifts" 56 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-06-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5056 'full-length ATT' 5132 'mature ATT with N-terminal YVEF cloning artifact' stop_ _Original_release_date 2003-06-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of ATTp, an Arabidopsis thaliana Trypsin Inhibitor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22257244 _PubMed_ID 12369816 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao Qin . . 2 Chae Young-Kee . . 3 Markley John L . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12284 _Page_last 12296 _Year 2002 _Details . loop_ _Keyword ATT 'trypsin inhibitor' arabidopsis stop_ save_ ################################## # Molecular system description # ################################## save_system_attm _Saveframe_category molecular_system _Mol_system_name system_attm _Abbreviation_common attm _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label attm $attm stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'trypsin/chymotrypsin inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_attm _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common attm _Abbreviation_common attm _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details ; Mature form of ATT; the sequence is numbered from 7 rather than 1 (for comparison purposes with ATT). ; ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; QGNECLKEYGGDVGFGFCAP RIFPTICYTRCRENKGAKGG RCRWGQGSNVKCLCDFCGDT PQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 7 GLN 2 8 GLY 3 9 ASN 4 10 GLU 5 11 CYS 6 12 LEU 7 13 LYS 8 14 GLU 9 15 TYR 10 16 GLY 11 17 GLY 12 18 ASP 13 19 VAL 14 20 GLY 15 21 PHE 16 22 GLY 17 23 PHE 18 24 CYS 19 25 ALA 20 26 PRO 21 27 ARG 22 28 ILE 23 29 PHE 24 30 PRO 25 31 THR 26 32 ILE 27 33 CYS 28 34 TYR 29 35 THR 30 36 ARG 31 37 CYS 32 38 ARG 33 39 GLU 34 40 ASN 35 41 LYS 36 42 GLY 37 43 ALA 38 44 LYS 39 45 GLY 40 46 GLY 41 47 ARG 42 48 CYS 43 49 ARG 44 50 TRP 45 51 GLY 46 52 GLN 47 53 GLY 48 54 SER 49 55 ASN 50 56 VAL 51 57 LYS 52 58 CYS 53 59 LEU 54 60 CYS 55 61 ASP 56 62 PHE 57 63 CYS 58 64 GLY 59 65 ASP 60 66 THR 61 67 PRO 62 68 GLN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT Q42328 'Trypsin inhibitor ATTI-2 precursor (diDi 4T-1) (ATTp)' 100.00 89 98.39 98.39 1.53e-28 REF NP_181879 'ATTI1 (ARABIDOPSIS THALIANA TRYPSIN INHIBITOR PROTEIN 1) [Arabidopsis thaliana]' 100.00 89 98.39 98.39 1.53e-28 GenBank AAM20096 'putative trypsin inhibitor protein [Arabidopsis thaliana]' 100.00 89 98.39 98.39 1.53e-28 GenBank AAK92724 'putative trypsin inhibitor protein [Arabidopsis thaliana]' 100.00 89 98.39 98.39 1.53e-28 GenBank AAB64325 'putative trypsin inhibitor [Arabidopsis thaliana]' 100.00 89 98.39 98.39 1.53e-28 EMBL CAG15170 'putative trypsin inhibitor 1 [Arabidopsis thaliana]' 100.00 89 98.39 98.39 1.53e-28 EMBL CAG15165 'putative trypsin inhibitor 1 [Arabidopsis thaliana]' 100.00 89 98.39 98.39 1.53e-28 EMBL CAG15160 'putative trypsin inhibitor 1 [Arabidopsis thaliana]' 100.00 89 98.39 98.39 1.53e-28 EMBL CAG15155 'putative trypsin inhibitor 1 [Arabidopsis thaliana]' 100.00 89 98.39 98.39 1.53e-28 EMBL CAB62548 'trypsin inhibitor [Arabidopsis thaliana]' 100.00 89 98.39 98.39 1.53e-28 PDB 1JXC 'Minimized Nmr Structure Of Att, An Arabidopsis TrypsinCHYMOTRYPSIN INHIBITOR' 100.00 68 100.00 100.00 3.79e-28 BMRB 5132 attm+4 100.00 66 100.00 100.00 3.40e-28 BMRB 5056 ATT 100.00 68 100.00 100.00 3.79e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $attm 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 _Details $attm 'recombinant technology' 'Pichia pastoris' Pichia pastoris GS115 pPIC9k/attp 'Protein secreted to growth media.' 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 $attm 1 mM '[U-15N; U-13C]' 'sodium acetate' 50 mM [U-2H] DSS 0.1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.2 n/a temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref _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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_shift_attm _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond _Chem_shift_reference_set_label $chemical_shift_ref _Mol_system_component_name attm _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 . 3 ASN H H 8.37 0.02 . 2 . 3 ASN N N 120.06 0.05 . 3 . 3 ASN C C 175.46 0.05 . 4 . 4 GLU H H 8.68 0.02 . 5 . 4 GLU N N 121.92 0.05 . 6 . 4 GLU C C 176.64 0.05 . 7 . 5 CYS H H 8.21 0.02 . 8 . 5 CYS N N 118.41 0.05 . 9 . 5 CYS C C 174.00 0.05 . 10 . 6 LEU H H 7.80 0.02 . 11 . 6 LEU N N 119.50 0.05 . 12 . 6 LEU C C 176.75 0.05 . 13 . 7 LYS H H 8.90 0.02 . 14 . 7 LYS N N 122.75 0.05 . 15 . 7 LYS C C 175.85 0.05 . 16 . 8 GLU H H 9.16 0.02 . 17 . 8 GLU N N 125.79 0.05 . 18 . 8 GLU C C 176.62 0.05 . 19 . 9 TYR H H 8.64 0.02 . 20 . 9 TYR N N 125.50 0.05 . 21 . 9 TYR C C 175.75 0.05 . 22 . 10 GLY H H 8.46 0.02 . 23 . 10 GLY N N 108.06 0.05 . 24 . 10 GLY C C 174.41 0.05 . 25 . 11 GLY H H 8.48 0.02 . 26 . 11 GLY N N 113.65 0.05 . 27 . 11 GLY C C 175.11 0.05 . 28 . 12 ASP H H 8.73 0.02 . 29 . 12 ASP N N 123.08 0.05 . 30 . 12 ASP C C 177.07 0.05 . 31 . 13 VAL H H 7.13 0.02 . 32 . 13 VAL N N 112.32 0.05 . 33 . 13 VAL C C 176.88 0.05 . 34 . 14 GLY H H 8.31 0.02 . 35 . 14 GLY N N 110.48 0.05 . 36 . 14 GLY C C 174.28 0.05 . 37 . 15 PHE H H 8.78 0.02 . 38 . 15 PHE N N 123.74 0.05 . 39 . 15 PHE C C 178.16 0.05 . 40 . 16 GLY H H 8.49 0.02 . 41 . 16 GLY N N 107.17 0.05 . 42 . 16 GLY C C 175.67 0.05 . 43 . 17 PHE H H 7.89 0.02 . 44 . 17 PHE N N 115.35 0.05 . 45 . 17 PHE C C 178.26 0.05 . 46 . 18 CYS H H 8.18 0.02 . 47 . 18 CYS N N 118.85 0.05 . 48 . 18 CYS C C 173.31 0.05 . 49 . 19 ALA H H 8.63 0.02 . 50 . 19 ALA N N 125.70 0.05 . 51 . 19 ALA C C 177.26 0.05 . 52 . 21 ARG H H 8.61 0.02 . 53 . 21 ARG N N 126.92 0.05 . 54 . 21 ARG C C 174.29 0.05 . 55 . 22 ILE H H 7.34 0.02 . 56 . 22 ILE N N 125.04 0.05 . 57 . 22 ILE C C 172.79 0.05 . 58 . 23 PHE H H 8.11 0.02 . 59 . 23 PHE N N 125.47 0.05 . 60 . 23 PHE C C 175.32 0.05 . 61 . 25 THR H H 8.26 0.02 . 62 . 25 THR N N 110.73 0.05 . 63 . 25 THR C C 175.43 0.05 . 64 . 26 ILE H H 8.26 0.02 . 65 . 26 ILE N N 121.51 0.05 . 66 . 26 ILE C C 177.63 0.05 . 67 . 27 CYS H H 7.15 0.02 . 68 . 27 CYS N N 114.68 0.05 . 69 . 27 CYS C C 173.41 0.05 . 70 . 28 TYR H H 7.81 0.02 . 71 . 28 TYR N N 121.63 0.05 . 72 . 28 TYR C C 176.26 0.05 . 73 . 29 THR H H 7.98 0.02 . 74 . 29 THR N N 117.26 0.05 . 75 . 29 THR C C 176.52 0.05 . 76 . 30 ARG H H 9.19 0.02 . 77 . 30 ARG N N 121.37 0.05 . 78 . 30 ARG C C 180.43 0.05 . 79 . 31 CYS H H 8.58 0.02 . 80 . 31 CYS N N 120.12 0.05 . 81 . 31 CYS C C 177.52 0.05 . 82 . 32 ARG H H 7.34 0.02 . 83 . 32 ARG N N 120.68 0.05 . 84 . 32 ARG C C 178.71 0.05 . 85 . 33 GLU H H 8.54 0.02 . 86 . 33 GLU N N 117.56 0.05 . 87 . 33 GLU C C 178.50 0.05 . 88 . 34 ASN H H 8.67 0.02 . 89 . 34 ASN N N 113.23 0.05 . 90 . 34 ASN C C 176.73 0.05 . 91 . 35 LYS H H 6.99 0.02 . 92 . 35 LYS N N 114.67 0.05 . 93 . 35 LYS C C 177.12 0.05 . 94 . 36 GLY H H 7.52 0.02 . 95 . 36 GLY N N 108.92 0.05 . 96 . 36 GLY C C 174.37 0.05 . 97 . 37 ALA H H 7.18 0.02 . 98 . 37 ALA N N 120.96 0.05 . 99 . 37 ALA C C 175.32 0.05 . 100 . 38 LYS H H 7.91 0.02 . 101 . 38 LYS N N 117.33 0.05 . 102 . 38 LYS C C 176.65 0.05 . 103 . 39 GLY H H 7.32 0.02 . 104 . 39 GLY N N 105.34 0.05 . 105 . 39 GLY C C 172.23 0.05 . 106 . 40 GLY H H 7.44 0.02 . 107 . 40 GLY N N 110.11 0.05 . 108 . 40 GLY C C 170.93 0.05 . 109 . 41 ARG H H 9.68 0.02 . 110 . 41 ARG N N 121.67 0.05 . 111 . 41 ARG C C 173.32 0.05 . 112 . 42 CYS H H 8.85 0.02 . 113 . 42 CYS N N 123.05 0.05 . 114 . 42 CYS C C 174.08 0.05 . 115 . 43 ARG H H 8.97 0.02 . 116 . 43 ARG N N 127.09 0.05 . 117 . 43 ARG C C 175.03 0.05 . 118 . 44 TRP H H 9.31 0.02 . 119 . 44 TRP N N 133.36 0.05 . 120 . 44 TRP C C 176.80 0.05 . 121 . 45 GLY H H 8.72 0.02 . 122 . 45 GLY N N 113.76 0.05 . 123 . 45 GLY C C 173.52 0.05 . 124 . 46 GLN H H 8.66 0.02 . 125 . 46 GLN N N 123.84 0.05 . 126 . 46 GLN C C 177.43 0.05 . 127 . 47 GLY H H 8.86 0.02 . 128 . 47 GLY N N 113.29 0.05 . 129 . 47 GLY C C 174.97 0.05 . 130 . 48 SER H H 8.66 0.02 . 131 . 48 SER N N 120.10 0.05 . 132 . 48 SER C C 173.71 0.05 . 133 . 49 ASN H H 7.90 0.02 . 134 . 49 ASN N N 121.34 0.05 . 135 . 49 ASN C C 173.35 0.05 . 136 . 50 VAL H H 7.92 0.02 . 137 . 50 VAL N N 123.16 0.05 . 138 . 50 VAL C C 172.36 0.05 . 139 . 51 LYS H H 7.69 0.02 . 140 . 51 LYS N N 124.31 0.05 . 141 . 51 LYS C C 174.29 0.05 . 142 . 52 CYS H H 9.53 0.02 . 143 . 52 CYS N N 121.41 0.05 . 144 . 52 CYS C C 172.21 0.05 . 145 . 53 LEU H H 9.13 0.02 . 146 . 53 LEU N N 130.37 0.05 . 147 . 53 LEU C C 175.19 0.05 . 148 . 54 CYS H H 8.99 0.02 . 149 . 54 CYS N N 122.07 0.05 . 150 . 54 CYS C C 172.44 0.05 . 151 . 55 ASP H H 7.87 0.02 . 152 . 55 ASP N N 122.90 0.05 . 153 . 55 ASP C C 175.82 0.05 . 154 . 56 PHE H H 9.73 0.02 . 155 . 56 PHE N N 125.77 0.05 . 156 . 56 PHE C C 175.41 0.05 . 157 . 57 CYS H H 9.21 0.02 . 158 . 57 CYS N N 120.36 0.05 . 159 . 57 CYS C C 174.17 0.05 . 160 . 58 GLY H H 8.66 0.02 . 161 . 58 GLY N N 110.96 0.05 . 162 . 58 GLY C C 172.20 0.05 . 163 . 59 ASP H H 8.10 0.02 . 164 . 59 ASP N N 119.80 0.05 . 165 . 59 ASP C C 176.98 0.05 . 166 . 60 THR H H 8.10 0.02 . 167 . 60 THR N N 119.08 0.05 . 168 . 60 THR C C 175.60 0.05 . 169 . 62 GLN H H 7.51 0.02 . 170 . 62 GLN N N 126.31 0.05 . stop_ save_