data_397 #Corrected using PDB structure: 1W7ZC # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.11 N/A N/A N/A N/A 0.05 # #bmr397.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr397.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.06 N/A N/A N/A N/A +/-0.13 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.843 N/A N/A N/A N/A 0.650 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.156 N/A N/A N/A N/A 0.312 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H 2D NMR and Distance Geometry Study of the Folding of Ecballium elaterium Trypsin Inhibitor, a Member of the Squash Inhibitors Family ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heitz Annie . . 2 Chiche Laurent . . 3 Le-Nguyen Dung . . 4 Castro Bertrand . . stop_ _BMRB_accession_number 397 _BMRB_flat_file_name bmr397.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _NMR_STAR_version 2.1 _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' 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Heitz, Annie, Chiche, Laurent, Le-Nguyen, Dung, Castro, Bertrand, "1H 2D NMR and Distance Geometry Study of the Folding of Ecballium elaterium Trypsin Inhibitor, a Member of the Squash Inhibitors Family," Biochemistry 28, 2392-2398 (1989). ; _Citation_title ; 1H 2D NMR and Distance Geometry Study of the Folding of Ecballium elaterium Trypsin Inhibitor, a Member of the Squash Inhibitors Family ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heitz Annie . . 2 Chiche Laurent . . 3 Le-Nguyen Dung . . 4 Castro Bertrand . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 28 _Page_first 2392 _Page_last 2398 _Year 1989 save_ ################################## # Molecular system description # ################################## save_system_trypsin_inhibitor_II _Saveframe_category molecular_system _Mol_system_name 'trypsin inhibitor II' _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label 'trypsin inhibitor II' $trypsin_inhibitor_II stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2ETI "Trypsin Inhibitor II (EETI II)" . stop_ save_ ######################## # Monomeric polymers # ######################## save_trypsin_inhibitor_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'trypsin inhibitor II' _Name_variant EETI _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; GCPRILMRCKQDSDCLAGCV CGPNGFCG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 PRO 4 ARG 5 ILE 6 LEU 7 MET 8 ARG 9 CYS 10 LYS 11 GLN 12 ASP 13 SER 14 ASP 15 CYS 16 LEU 17 ALA 18 GLY 19 CYS 20 VAL 21 CYS 22 GLY 23 PRO 24 ASN 25 GLY 26 PHE 27 CYS 28 GLY stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-13 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 2ETI "Trypsin Inhibitor II (EETI II)" 100.00 28 100 100 9e-12 PIR JQ1958 "trypsin inhibitor EETI II - squirtingcucumber" 93.33 30 100 100 9e-12 PRF 1702179A "trypsin inhibitor" 100.00 28 100 100 9e-12 SWISS-PROT P12071 "ITR2_ECBEL Trypsin inhibitor II (EETI-II)" 93.33 30 100 100 9e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species _Strain $trypsin_inhibitor_II 'mediterranean squash' ? Ecballium elaterium generic stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $trypsin_inhibitor_II 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2 . na temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value TSP H ppm 0 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'trypsin inhibitor II' 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 GLY HA2 H 3.91 . 2 2 1 GLY HA3 H 3.82 . 2 3 2 CYS H H 8.69 . 1 4 2 CYS HA H 5.02 . 1 5 2 CYS HB2 H 3.12 . 2 6 2 CYS HB3 H 2.84 . 2 7 3 PRO HA H 4.42 . 1 8 3 PRO HB2 H 1.79 . 2 9 3 PRO HB3 H 2.38 . 2 10 3 PRO HG2 H 2.09 . 1 11 3 PRO HG3 H 2.09 . 1 12 3 PRO HD2 H 3.71 . 2 13 3 PRO HD3 H 4.20 . 2 14 4 ARG H H 8.58 . 1 15 4 ARG HA H 4.37 . 1 16 4 ARG HB2 H 1.93 . 2 17 4 ARG HB3 H 1.72 . 2 18 4 ARG HG2 H 1.69 . 1 19 4 ARG HG3 H 1.69 . 1 20 4 ARG HD2 H 3.25 . 1 21 4 ARG HD3 H 3.25 . 1 22 4 ARG HE H 7.18 . 1 23 5 ILE H H 7.54 . 1 24 5 ILE HA H 4.22 . 1 25 5 ILE HB H 1.68 . 1 26 5 ILE HG12 H 1.05 . 2 27 5 ILE HG13 H 1.38 . 2 28 5 ILE HG2 H 0.86 . 1 29 5 ILE HD1 H 0.87 . 1 30 6 LEU H H 8.71 . 1 31 6 LEU HA H 4.45 . 1 32 6 LEU HB2 H 1.57 . 2 33 6 LEU HB3 H 1.72 . 2 34 6 LEU HG H 1.53 . 1 35 6 LEU HD1 H 0.76 . 2 36 6 LEU HD2 H 0.79 . 2 37 7 MET H H 9.12 . 1 38 7 MET HA H 4.68 . 1 39 7 MET HB2 H 1.87 . 2 40 7 MET HB3 H 2.07 . 2 41 7 MET HG2 H 2.52 . 2 42 7 MET HG3 H 2.68 . 2 43 7 MET HE H 2.19 . 1 44 8 ARG H H 8.71 . 1 45 8 ARG HA H 4.58 . 1 46 8 ARG HB2 H 1.62 . 2 47 8 ARG HB3 H 1.70 . 2 48 8 ARG HG2 H 1.18 . 2 49 8 ARG HG3 H 1.58 . 2 50 8 ARG HD2 H 2.90 . 2 51 8 ARG HD3 H 2.96 . 2 52 8 ARG HE H 7.05 . 1 53 9 CYS H H 8.26 . 1 54 9 CYS HA H 4.85 . 1 55 9 CYS HB2 H 3.17 . 1 56 9 CYS HB3 H 3.17 . 1 57 10 LYS H H 8.34 . 1 58 10 LYS HA H 4.48 . 1 59 10 LYS HB2 H 1.79 . 2 60 10 LYS HB3 H 1.89 . 2 61 10 LYS HG2 H 1.44 . 1 62 10 LYS HG3 H 1.44 . 1 63 10 LYS HD2 H 1.69 . 1 64 10 LYS HD3 H 1.69 . 1 65 10 LYS HE2 H 3.00 . 1 66 10 LYS HE3 H 3.00 . 1 67 10 LYS HZ H 7.55 . 1 68 11 GLN H H 7.84 . 1 69 11 GLN HA H 4.75 . 1 70 11 GLN HB2 H 2.08 . 2 71 11 GLN HB3 H 2.35 . 2 72 11 GLN HG2 H 2.23 . 1 73 11 GLN HG3 H 2.23 . 1 74 12 ASP H H 9.55 . 1 75 12 ASP HA H 4.18 . 1 76 12 ASP HB2 H 3.06 . 2 77 12 ASP HB3 H 3.17 . 2 78 13 SER H H 8.46 . 1 79 13 SER HA H 4.33 . 1 80 13 SER HB2 H 3.89 . 2 81 13 SER HB3 H 4.13 . 2 82 14 ASP H H 7.72 . 1 83 14 ASP HA H 4.80 . 1 84 14 ASP HB2 H 2.95 . 2 85 14 ASP HB3 H 3.31 . 2 86 15 CYS H H 7.79 . 1 87 15 CYS HA H 5.02 . 1 88 15 CYS HB2 H 2.75 . 2 89 15 CYS HB3 H 3.28 . 2 90 16 LEU H H 8.69 . 1 91 16 LEU HA H 4.27 . 1 92 16 LEU HB2 H 1.60 . 2 93 16 LEU HB3 H 1.76 . 2 94 16 LEU HG H 1.76 . 1 95 16 LEU HD1 H 0.94 . 2 96 16 LEU HD2 H 0.97 . 2 97 17 ALA H H 8.10 . 1 98 17 ALA HA H 4.13 . 1 99 17 ALA HB H 1.40 . 1 100 18 GLY H H 8.61 . 1 101 18 GLY HA2 H 3.63 . 2 102 18 GLY HA3 H 4.48 . 2 103 19 CYS H H 8.23 . 1 104 19 CYS HA H 4.99 . 1 105 19 CYS HB2 H 3.11 . 2 106 19 CYS HB3 H 3.56 . 2 107 20 VAL H H 8.80 . 1 108 20 VAL HA H 4.34 . 1 109 20 VAL HB H 2.11 . 1 110 20 VAL HG1 H 0.82 . 2 111 20 VAL HG2 H 0.90 . 2 112 21 CYS H H 8.49 . 1 113 21 CYS HA H 4.93 . 1 114 21 CYS HB2 H 2.53 . 2 115 21 CYS HB3 H 2.90 . 2 116 22 GLY H H 8.37 . 1 117 22 GLY HA2 H 4.19 . 2 118 22 GLY HA3 H 4.50 . 2 119 23 PRO HA H 4.48 . 1 120 23 PRO HB2 H 2.05 . 2 121 23 PRO HB3 H 2.40 . 2 122 23 PRO HG2 H 2.10 . 1 123 23 PRO HG3 H 2.10 . 1 124 23 PRO HD2 H 3.74 . 2 125 23 PRO HD3 H 3.84 . 2 126 24 ASN H H 8.12 . 1 127 24 ASN HA H 4.75 . 1 128 24 ASN HB2 H 3.26 . 2 129 24 ASN HB3 H 3.03 . 2 130 24 ASN HD21 H 7.00 . 2 131 24 ASN HD22 H 7.70 . 2 132 25 GLY H H 8.33 . 1 133 25 GLY HA2 H 3.76 . 2 134 25 GLY HA3 H 3.99 . 2 135 26 PHE H H 7.33 . 1 136 26 PHE HA H 5.39 . 1 137 26 PHE HB2 H 2.76 . 2 138 26 PHE HB3 H 3.13 . 2 139 26 PHE HD1 H 7.06 . 1 140 26 PHE HD2 H 7.06 . 1 141 26 PHE HE1 H 7.29 . 1 142 26 PHE HE2 H 7.29 . 1 143 26 PHE HZ H 7.29 . 1 144 27 CYS H H 8.87 . 1 145 27 CYS HA H 5.22 . 1 146 27 CYS HB2 H 3.02 . 2 147 27 CYS HB3 H 3.17 . 2 148 28 GLY H H 9.38 . 1 149 28 GLY HA2 H 4.15 . 2 150 28 GLY HA3 H 4.55 . 2 stop_ save_