data_5176 #Corrected using PDB structure: 1HA9A # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.24 0.70 -0.07 N/A N/A -0.30 # #bmr5176.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5176.str file): #HA CA CB CO N HN #N/A +0.32 +0.32 N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.06 +/-0.27 +/-0.40 N/A N/A +/-0.11 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.853 0.977 0.985 N/A N/A 0.601 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.159 0.793 1.040 N/A N/A 0.320 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE SQUASH TRYPSIN INHIBITOR MCoTI-II, NMR, 30 STRUCTURES. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heitz A. . . 2 Hernandez J. F. . 3 Gagnon J. . . 4 Hong T. T. . 5 Pham T. T.C. . 6 Nguyen T. M. . 7 Le-Nguyen D. . . 8 Chiche L. . . stop_ _BMRB_accession_number 5176 _BMRB_flat_file_name bmr5176.str _Entry_type new _Submission_date 2001-10-12 _Accession_date 2001-10-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 186 '13C chemical shifts' 95 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of the squash trypsin inhibitor MCoTI-II. A new family for cyclic knottins. ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 11434766 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 HEITZ A. . . 2 HERNANDEZ J. F. . 3 GAGNON J. . . 4 HONG T. T. . 5 PHAM T. T.C. . 6 NGUYEN T. M. . 7 LE-NGUYEN D. . . 8 CHICHE L. . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 40 _Journal_issue 27 _Page_first 7973 _Page_last 7983 _Year 2001 loop_ _Keyword "PLANT PROTEIN" "CYCLIC KNOTTIN" "BACKBONE CYCLIC" "3-10 HELIX" "TRIPLE-STRANDED ANTI-PARALLEL BETA-SHEET" stop_ save_ ################################## # Molecular system description # ################################## save_system_MCoTI-II _Saveframe_category molecular_system _Mol_system_name "Momordica Cochinchinensis Trypsin inhibitor II" _Abbreviation_common MCoTI-II loop_ _Mol_system_component_name _Mol_label "MCoTI-II subunit 1" $MCoTI-II stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "Trypsin inhibitor" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1HA9 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_MCoTI-II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MCoTI-II _Name_variant none _Abbreviation_common MCoTI-II _Molecular_mass 3453 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; SGSDGGVCPKILKKCRRDSD CPGACICRGNGYCG ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 SER 4 ASP 5 GLY 6 GLY 7 VAL 8 CYS 9 PRO 10 LYS 11 ILE 12 LEU 13 LYS 14 LYS 15 CYS 16 ARG 17 ARG 18 ASP 19 SER 20 ASP 21 CYS 22 PRO 23 GLY 24 ALA 25 CYS 26 ILE 27 CYS 28 ARG 29 GLY 30 ASN 31 GLY 32 TYR 33 CYS 34 GLY stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 PDB 1HA9 "A Chain A, Solution Structure Of The SquashTrypsin Inhibitor Mcoti-Ii, Nmr, 30 Structures." 100.00 34 100 100 5e-15 PDB 1IB9 "A Chain A, Solution Structure Of Mcoti-Ii, AMacrocyclic Trypsin Inhibitor" 100.00 34 100 100 5e-15 SWISS-PROT P82409 "ITR2_MOMCO Trypsin inhibitor II (MCoTI-II)" 100.00 34 100 100 2e-15 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_atom_name single disulfide MCoTI-II 8 SG MCoTI-II 25 SG single disulfide MCoTI-II 15 SG MCoTI-II 27 SG single disulfide MCoTI-II 21 SG MCoTI-II 33 SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $MCoTI-II "Spiny bitter cucumber" 3674 Eukaryota Virdiplanta Momordica cochinchinensis SEEDS 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 $MCoTI-II 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MCoTI-II 2.5 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; 2D NOESY COSY TOCSY 1H-13C HSQC ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.40 0.2 n/a temperature 305.0 1 K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Saveframe_category chemical_shift_reference 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . . TSP C 13 'methyl carbons' ppm 0.00 internal direct . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chem_shift_ref _Mol_system_component_name 'MCoTI-II subunit 1' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 SER H H 8.80 0.02 1 2 1 SER HA H 4.56 0.02 1 3 1 SER HB2 H 4.02 0.02 2 4 1 SER HB3 H 3.96 0.02 2 5 1 SER CA C 59.82 0.1 1 6 1 SER CB C 64.12 0.1 1 7 2 GLY H H 9.14 0.02 1 8 2 GLY HA2 H 4.47 0.02 1 9 2 GLY HA3 H 3.94 0.02 1 10 2 GLY CA C 44.92 0.1 1 11 3 SER H H 8.69 0.02 1 12 3 SER HA H 4.53 0.02 1 13 3 SER HB2 H 3.93 0.02 1 14 3 SER HB3 H 3.93 0.02 1 15 3 SER CA C 59.22 0.1 1 16 3 SER CB C 63.92 0.1 1 17 4 ASP H H 8.58 0.02 1 18 4 ASP HA H 4.80 0.02 1 19 4 ASP HB2 H 2.97 0.02 2 20 4 ASP HB3 H 2.90 0.02 2 21 4 ASP CA C 53.82 0.1 1 22 4 ASP CB C 40.22 0.1 1 23 5 GLY H H 8.24 0.02 1 24 5 GLY HA2 H 4.15 0.02 2 25 5 GLY HA3 H 3.89 0.02 2 26 5 GLY CA C 45.52 0.1 1 27 6 GLY H H 8.14 0.02 1 28 6 GLY HA2 H 4.02 0.02 1 29 6 GLY HA3 H 3.95 0.02 1 30 6 GLY CA C 44.72 0.1 1 31 7 VAL H H 8.48 0.02 1 32 7 VAL HA H 4.07 0.02 1 33 7 VAL HB H 2.04 0.02 1 34 7 VAL HG1 H 0.99 0.02 2 35 7 VAL HG2 H 0.89 0.02 2 36 7 VAL CA C 62.82 0.1 1 37 7 VAL CB C 32.62 0.1 1 38 7 VAL CG1 C 21.02 0.1 2 39 7 VAL CG2 C 21.12 0.1 2 40 8 CYS H H 8.68 0.02 1 41 8 CYS HA H 5.23 0.02 1 42 8 CYS HB2 H 2.90 0.02 1 43 8 CYS HB3 H 2.95 0.02 1 44 8 CYS CA C 52.42 0.1 1 45 8 CYS CB C 40.62 0.1 1 46 9 PRO HA H 4.42 0.02 1 47 9 PRO HB2 H 2.36 0.02 2 48 9 PRO HB3 H 1.90 0.02 2 49 9 PRO HG2 H 2.05 0.02 2 50 9 PRO HG3 H 1.98 0.02 2 51 9 PRO HD2 H 3.89 0.02 1 52 9 PRO HD3 H 3.89 0.02 1 53 9 PRO CA C 63.12 0.1 1 54 9 PRO CB C 32.72 0.1 1 55 9 PRO CG C 27.42 0.1 1 56 9 PRO CD C 51.62 0.1 1 57 10 LYS H H 8.25 0.02 1 58 10 LYS HA H 4.32 0.02 1 59 10 LYS HB2 H 1.89 0.02 2 60 10 LYS HB3 H 1.80 0.02 2 61 10 LYS HG2 H 1.52 0.02 2 62 10 LYS HG3 H 1.42 0.02 2 63 10 LYS HD2 H 1.74 0.02 1 64 10 LYS HD3 H 1.74 0.02 1 65 10 LYS HE2 H 3.04 0.02 1 66 10 LYS HE3 H 3.04 0.02 1 67 10 LYS HZ H 7.54 0.02 1 68 10 LYS CA C 56.52 0.1 1 69 10 LYS CB C 32.52 0.1 1 70 10 LYS CG C 25.02 0.1 1 71 10 LYS CD C 29.22 0.1 1 72 10 LYS CE C 42.22 0.1 1 73 11 ILE H H 7.75 0.02 1 74 11 ILE HA H 4.44 0.02 1 75 11 ILE HB H 1.84 0.02 1 76 11 ILE HG12 H 1.39 0.02 2 77 11 ILE HG13 H 1.12 0.02 2 78 11 ILE HG2 H 0.88 0.02 1 79 11 ILE HD1 H 0.89 0.02 1 80 11 ILE CA C 59.82 0.1 1 81 11 ILE CB C 41.32 0.1 1 82 11 ILE CG1 C 27.12 0.1 1 83 11 ILE CG2 C 17.52 0.1 1 84 11 ILE CD1 C 14.22 0.1 1 85 12 LEU H H 8.69 0.02 1 86 12 LEU HA H 4.59 0.02 1 87 12 LEU HB2 H 1.78 0.02 2 88 12 LEU HB3 H 1.55 0.02 2 89 12 LEU HG H 1.53 0.02 1 90 12 LEU HD1 H 0.84 0.02 2 91 12 LEU HD2 H 0.80 0.02 2 92 12 LEU CA C 54.52 0.1 1 93 12 LEU CB C 41.92 0.1 1 94 12 LEU CG C 27.52 0.1 1 95 12 LEU CD1 C 24.62 0.1 2 96 12 LEU CD2 C 24.52 0.1 2 97 13 LYS H H 8.91 0.02 1 98 13 LYS HA H 4.63 0.02 1 99 13 LYS HB2 H 1.65 0.02 2 100 13 LYS HB3 H 1.62 0.02 2 101 13 LYS HG2 H 1.67 0.02 2 102 13 LYS HG3 H 1.46 0.02 2 103 13 LYS HD2 H 1.81 0.02 1 104 13 LYS HD3 H 1.81 0.02 1 105 13 LYS HE2 H 3.13 0.02 1 106 13 LYS HE3 H 3.13 0.02 1 107 13 LYS HZ H 7.64 0.02 1 108 13 LYS CA C 55.72 0.1 1 109 13 LYS CB C 36.42 0.1 1 110 13 LYS CG C 25.32 0.1 1 111 13 LYS CD C 29.42 0.1 1 112 13 LYS CE C 42.62 0.1 1 113 14 LYS H H 8.63 0.02 1 114 14 LYS HA H 4.39 0.02 1 115 14 LYS HB2 H 1.68 0.02 2 116 14 LYS HB3 H 1.58 0.02 2 117 14 LYS HG2 H 1.36 0.02 2 118 14 LYS HG3 H 1.00 0.02 2 119 14 LYS HD2 H 1.55 0.02 1 120 14 LYS HD3 H 1.55 0.02 1 121 14 LYS HE2 H 2.97 0.02 1 122 14 LYS HE3 H 2.97 0.02 1 123 14 LYS HZ H 7.47 0.02 1 124 14 LYS CA C 56.52 0.1 1 125 14 LYS CB C 33.62 0.1 1 126 14 LYS CG C 25.82 0.1 1 127 14 LYS CD C 29.22 0.1 1 128 14 LYS CE C 42.02 0.1 1 129 15 CYS H H 8.46 0.02 1 130 15 CYS HA H 4.94 0.02 1 131 15 CYS HB2 H 3.25 0.02 1 132 15 CYS HB3 H 2.98 0.02 1 133 15 CYS CA C 53.92 0.1 1 134 15 CYS CB C 48.12 0.1 1 135 16 ARG H H 9.42 0.02 1 136 16 ARG HA H 4.49 0.02 1 137 16 ARG HB2 H 1.93 0.02 2 138 16 ARG HB3 H 1.78 0.02 2 139 16 ARG HG2 H 1.68 0.02 1 140 16 ARG HG3 H 1.68 0.02 1 141 16 ARG HD2 H 3.24 0.02 1 142 16 ARG HD3 H 3.24 0.02 1 143 16 ARG HE H 7.32 0.02 1 144 16 ARG CA C 56.32 0.1 1 145 16 ARG CB C 31.12 0.1 1 146 16 ARG CG C 27.32 0.1 1 147 16 ARG CD C 43.22 0.1 1 148 17 ARG H H 8.11 0.02 1 149 17 ARG HA H 4.82 0.02 1 150 17 ARG HB2 H 2.07 0.02 2 151 17 ARG HB3 H 1.84 0.02 2 152 17 ARG HG2 H 1.61 0.02 2 153 17 ARG HG3 H 1.51 0.02 2 154 17 ARG HD2 H 3.20 0.02 1 155 17 ARG HD3 H 3.20 0.02 1 156 17 ARG HE H 7.19 0.02 1 157 17 ARG CA C 53.82 0.1 1 158 17 ARG CB C 33.22 0.1 1 159 17 ARG CG C 25.92 0.1 1 160 17 ARG CD C 43.62 0.1 1 161 18 ASP H H 9.28 0.02 1 162 18 ASP HA H 4.17 0.02 1 163 18 ASP HB2 H 2.85 0.02 1 164 18 ASP HB3 H 3.02 0.02 1 165 18 ASP CA C 59.12 0.1 1 166 18 ASP CB C 39.52 0.1 1 167 19 SER H H 8.16 0.02 1 168 19 SER HA H 4.35 0.02 1 169 19 SER HB2 H 4.15 0.02 2 170 19 SER HB3 H 3.89 0.02 2 171 19 SER CA C 60.12 0.1 1 172 19 SER CB C 62.42 0.1 1 173 20 ASP H H 7.77 0.02 1 174 20 ASP HA H 4.67 0.02 1 175 20 ASP HB2 H 3.08 0.02 1 176 20 ASP HB3 H 3.01 0.02 1 177 20 ASP CA C 55.92 0.1 1 178 20 ASP CB C 42.52 0.1 1 179 21 CYS H H 8.17 0.02 1 180 21 CYS HA H 5.10 0.02 1 181 21 CYS HB2 H 2.90 0.02 1 182 21 CYS HB3 H 2.73 0.02 1 183 21 CYS CA C 51.92 0.1 1 184 21 CYS CB C 40.42 0.1 1 185 22 PRO HA H 4.67 0.02 1 186 22 PRO HB2 H 2.32 0.02 2 187 22 PRO HB3 H 1.98 0.02 2 188 22 PRO HG2 H 2.13 0.02 2 189 22 PRO HG3 H 2.08 0.02 2 190 22 PRO HD2 H 3.79 0.02 2 191 22 PRO HD3 H 3.48 0.02 2 192 22 PRO CA C 62.22 0.1 1 193 22 PRO CB C 32.72 0.1 1 194 22 PRO CG C 27.52 0.1 1 195 22 PRO CD C 50.22 0.1 1 196 23 GLY H H 8.48 0.02 1 197 23 GLY HA2 H 3.89 0.02 2 198 23 GLY HA3 H 3.80 0.02 2 199 23 GLY CA C 47.62 0.1 1 200 24 ALA H H 8.43 0.02 1 201 24 ALA HA H 4.57 0.02 1 202 24 ALA HB H 1.41 0.02 1 203 24 ALA CA C 51.72 0.1 1 204 24 ALA CB C 18.52 0.1 1 205 25 CYS H H 8.33 0.02 1 206 25 CYS HA H 4.66 0.02 1 207 25 CYS HB2 H 3.26 0.02 1 208 25 CYS HB3 H 3.26 0.02 1 209 25 CYS CA C 55.92 0.1 1 210 25 CYS CB C 44.52 0.1 1 211 26 ILE H H 9.08 0.02 1 212 26 ILE HA H 4.48 0.02 1 213 26 ILE HB H 1.98 0.02 1 214 26 ILE HG12 H 1.12 0.02 2 215 26 ILE HG13 H 1.02 0.02 2 216 26 ILE HG2 H 0.91 0.02 1 217 26 ILE HD1 H 0.88 0.02 1 218 26 ILE CA C 59.12 0.1 1 219 26 ILE CB C 41.52 0.1 1 220 26 ILE CG1 C 26.22 0.1 1 221 26 ILE CG2 C 19.72 0.1 1 222 26 ILE CD1 C 14.52 0.1 1 223 27 CYS H H 9.05 0.02 1 224 27 CYS HA H 5.01 0.02 1 225 27 CYS HB2 H 2.52 0.02 1 226 27 CYS HB3 H 2.84 0.02 1 227 27 CYS CA C 55.12 0.1 1 228 27 CYS CB C 38.12 0.1 1 229 28 ARG H H 8.10 0.02 1 230 28 ARG HA H 4.38 0.02 1 231 28 ARG HB2 H 2.54 0.02 2 232 28 ARG HB3 H 2.11 0.02 2 233 28 ARG HG2 H 1.80 0.02 2 234 28 ARG HG3 H 1.65 0.02 2 235 28 ARG HD2 H 3.30 0.02 1 236 28 ARG HD3 H 3.30 0.02 1 237 28 ARG HE H 7.02 0.02 1 238 28 ARG CA C 56.52 0.1 1 239 28 ARG CB C 31.12 0.1 1 240 28 ARG CG C 28.12 0.1 1 241 28 ARG CD C 43.42 0.1 1 242 29 GLY H H 8.90 0.02 1 243 29 GLY HA2 H 3.98 0.02 1 244 29 GLY HA3 H 3.98 0.02 1 245 29 GLY CA C 47.02 0.1 1 246 30 ASN H H 7.85 0.02 1 247 30 ASN HA H 4.78 0.02 1 248 30 ASN HB2 H 3.37 0.02 1 249 30 ASN HB3 H 2.92 0.02 1 250 30 ASN HD21 H 7.59 0.02 2 251 30 ASN HD22 H 6.64 0.02 2 252 30 ASN CA C 52.42 0.1 1 253 30 ASN CB C 37.22 0.1 1 254 31 GLY H H 8.46 0.02 1 255 31 GLY HA2 H 4.05 0.02 2 256 31 GLY HA3 H 3.73 0.02 2 257 31 GLY CA C 46.42 0.1 1 258 32 TYR H H 7.33 0.02 1 259 32 TYR HA H 5.32 0.02 1 260 32 TYR HB2 H 2.69 0.02 1 261 32 TYR HB3 H 3.12 0.02 1 262 32 TYR HD1 H 6.93 0.02 1 263 32 TYR HD2 H 6.93 0.02 1 264 32 TYR HE1 H 6.76 0.02 1 265 32 TYR HE2 H 6.76 0.02 1 266 32 TYR CA C 57.22 0.1 1 267 32 TYR CB C 41.92 0.1 1 268 32 TYR CD1 C 133.52 0.1 1 269 32 TYR CD2 C 133.52 0.1 1 270 32 TYR CE1 C 117.92 0.1 1 271 32 TYR CE2 C 117.92 0.1 1 272 33 CYS H H 8.84 0.02 1 273 33 CYS HA H 5.44 0.02 1 274 33 CYS HB2 H 3.11 0.02 1 275 33 CYS HB3 H 2.85 0.02 1 276 33 CYS CA C 55.72 0.1 1 277 33 CYS CB C 40.92 0.1 1 278 34 GLY H H 9.86 0.02 1 279 34 GLY HA2 H 4.56 0.02 1 280 34 GLY HA3 H 4.01 0.02 1 281 34 GLY CA C 46.02 0.1 1 stop_ save_