data_5098 #Corrected using PDB structure: 1JU8A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 4 N HA 4.83 5.66 # 16 R HA 3.72 4.70 # 33 I HA 4.63 5.92 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.12 N/A N/A N/A N/A -0.03 # #bmr5098.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5098.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 +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.710 N/A N/A N/A N/A 0.550 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.173 N/A N/A N/A N/A 0.271 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A Plant 4-kDa Peptide with Insulin-like Function ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yamazaki Toshimasa . . 2 Takaoka Motoko . . 3 Katoh Etsuko . . 4 Hanada Kazuki . . 5 Sakita Masasshi . . 6 Sakata Kyoko . . 7 Nishiuchi Yuji . . 8 Hirano Hisashi . . stop_ _BMRB_accession_number 5098 _BMRB_flat_file_name bmr5098.str _Entry_type new _Submission_date 2001-08-03 _Accession_date 2001-08-03 _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' 205 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A Possible Physiological Function and the Tertiary Structure of a 4-kDa Peptide in Legumes ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22518519 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yamazaki Toshimasa . . 2 Takaoka Motoko . . 3 Katoh Etsuko . . 4 Hanada Kazuki . . 5 Sakita Masasshi . . 6 Sakata Kyoko . . 7 Nishiuchi Yuji . . 8 Hirano Hisashi . . stop_ _Journal_abbreviation "Eur. J. Biochem." _Journal_volume 270 _Journal_issue 6 _Page_first 1269 _Page_last 1276 _Year 2003 loop_ _Keyword "NMR" "Leginsulin" "plant hormone" stop_ save_ ################################## # Molecular system description # ################################## save_system_leginsulin _Saveframe_category molecular_system _Mol_system_name leginsulin _Abbreviation_common leginsulin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label leginsulin $leginsulin stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' save_ ######################## # Monomeric polymers # ######################## save_leginsulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common leginsulin _Name_variant . _Abbreviation_common "plant hormone" _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; ADCNGACSPFEVPPCRSRDC RCVPIGLFVGFCIHPTG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 CYS 4 ASN 5 GLY 6 ALA 7 CYS 8 SER 9 PRO 10 PHE 11 GLU 12 VAL 13 PRO 14 PRO 15 CYS 16 ARG 17 SER 18 ARG 19 ASP 20 CYS 21 ARG 22 CYS 23 VAL 24 PRO 25 ILE 26 GLY 27 LEU 28 PHE 29 VAL 30 GLY 31 PHE 32 CYS 33 ILE 34 HIS 35 PRO 36 THR 37 GLY stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-11 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 1JU8 "A Chain A, Solution Structure Of Leginsulin,A Plant Hormon" 100.00 37 100 100 10e-18 DBJ BAA04219.1 "leginsulin precursor [Glycine max]" 31.09 119 100 100 10e-18 EMBL CAA11040.1 "leginsulin [Glycine max]" 31.09 119 100 100 10e-18 PIR S48192 "insulin-like growth factor S11 precursor -soybean" 31.09 119 100 100 10e-18 SWISS-PROT Q39837 "ALB1_SOYBN Albumin 1 precursor (PA1)[Contains: PA1A; Leginsulin (PA1B)]" 31.09 119 100 100 10e-18 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide leginsulin ? CYS SG leginsulin ? CYS SG single disulfide leginsulin ? CYS SG leginsulin ? CYS SG single disulfide leginsulin ? CYS SG leginsulin ? CYS 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 $leginsulin Soybean 3847 Eukaryota Viridiplantae Glycine max 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 $leginsulin 'chemical synthesis' . . . . . 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 $leginsulin 4 mM . stop_ save_ ############################ # Computer software used # ############################ save_pipp _Saveframe_category software _Name pipp save_ save_pipe _Saveframe_category software _Name pipe save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-NOESY 1H-HOHAHA 1H-COSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 1.8 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 external indirect spherical external parallel 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name leginsulin 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 ALA HA H 4.14 0.02 1 2 1 ALA HB H 1.54 0.02 1 3 2 ASP H H 8.69 0.02 1 4 2 ASP HA H 4.78 0.02 1 5 2 ASP HB2 H 2.85 0.02 1 6 2 ASP HB3 H 2.94 0.02 1 7 3 CYS H H 8.52 0.02 1 8 3 CYS HA H 4.72 0.02 1 9 3 CYS HB2 H 3.39 0.02 2 10 3 CYS HB3 H 3.14 0.02 2 11 4 ASN H H 8.02 0.02 1 12 4 ASN HA H 4.95 0.02 1 13 4 ASN HB2 H 2.78 0.02 1 14 4 ASN HB3 H 2.78 0.02 1 15 4 ASN HD21 H 6.91 0.02 1 16 4 ASN HD22 H 7.52 0.02 1 17 5 GLY H H 8.47 0.02 1 18 5 GLY HA2 H 4.41 0.02 2 19 5 GLY HA3 H 3.88 0.02 2 20 6 ALA H H 8.11 0.02 1 21 6 ALA HA H 4.93 0.02 1 22 6 ALA HB H 1.48 0.02 1 23 7 CYS H H 8.19 0.02 1 24 7 CYS HA H 4.98 0.02 1 25 7 CYS HB2 H 3.52 0.02 1 26 7 CYS HB3 H 2.93 0.02 1 27 8 SER H H 8.44 0.02 1 28 8 SER HA H 5.08 0.02 1 29 8 SER HB2 H 3.71 0.02 1 30 8 SER HB3 H 4.07 0.02 1 31 9 PRO HA H 4.15 0.02 1 32 9 PRO HB2 H 2.04 0.02 1 33 9 PRO HB3 H 1.39 0.02 1 34 9 PRO HG2 H 1.62 0.02 1 35 9 PRO HG3 H 1.59 0.02 1 36 9 PRO HD2 H 3.58 0.02 1 37 9 PRO HD3 H 3.58 0.02 1 38 10 PHE H H 7.49 0.02 1 39 10 PHE HA H 4.59 0.02 1 40 10 PHE HB2 H 2.77 0.02 1 41 10 PHE HB3 H 3.41 0.02 1 42 10 PHE HD1 H 7.24 0.02 1 43 10 PHE HD2 H 7.24 0.02 1 44 10 PHE HE1 H 7.35 0.02 1 45 10 PHE HE2 H 7.35 0.02 1 46 11 GLU H H 7.36 0.02 1 47 11 GLU HA H 4.44 0.02 1 48 11 GLU HB2 H 2.06 0.02 1 49 11 GLU HB3 H 2.14 0.02 1 50 11 GLU HG2 H 2.49 0.02 1 51 11 GLU HG3 H 2.49 0.02 1 52 12 VAL H H 8.17 0.02 1 53 12 VAL HA H 4.33 0.02 1 54 12 VAL HB H 2.03 0.02 1 55 12 VAL HG1 H 0.90 0.02 1 56 12 VAL HG2 H 0.90 0.02 1 57 13 PRO HA H 5.06 0.02 1 58 13 PRO HB2 H 2.37 0.02 1 59 13 PRO HB3 H 2.12 0.02 1 60 13 PRO HG2 H 1.77 0.02 1 61 13 PRO HG3 H 1.91 0.02 1 62 13 PRO HD2 H 3.59 0.02 1 63 13 PRO HD3 H 3.53 0.02 1 64 14 PRO HA H 4.41 0.02 1 65 14 PRO HB2 H 2.42 0.02 1 66 14 PRO HB3 H 1.83 0.02 1 67 14 PRO HG2 H 2.19 0.02 1 68 14 PRO HG3 H 2.05 0.02 1 69 14 PRO HD2 H 3.89 0.02 1 70 14 PRO HD3 H 3.78 0.02 1 71 15 CYS H H 8.03 0.02 1 72 15 CYS HA H 4.52 0.02 1 73 15 CYS HB2 H 3.40 0.02 1 74 15 CYS HB3 H 3.13 0.02 1 75 16 ARG H H 8.35 0.02 1 76 16 ARG HA H 3.84 0.02 1 77 16 ARG HB2 H 1.95 0.02 1 78 16 ARG HB3 H 1.95 0.02 1 79 16 ARG HG2 H 1.67 0.02 1 80 16 ARG HG3 H 1.67 0.02 1 81 16 ARG HD2 H 3.24 0.02 2 82 16 ARG HD3 H 2.00 0.02 2 83 16 ARG HH11 H 7.21 0.02 1 84 16 ARG HH12 H 7.21 0.02 1 85 17 SER H H 7.43 0.02 1 86 17 SER HA H 4.71 0.02 1 87 17 SER HB2 H 3.70 0.02 1 88 17 SER HB3 H 3.83 0.02 1 89 18 ARG H H 8.66 0.02 1 90 18 ARG HA H 4.28 0.02 1 91 18 ARG HB2 H 1.86 0.02 1 92 18 ARG HB3 H 1.94 0.02 1 93 18 ARG HG2 H 1.86 0.02 1 94 18 ARG HG3 H 1.73 0.02 1 95 18 ARG HD2 H 3.25 0.02 1 96 18 ARG HD3 H 3.25 0.02 1 97 18 ARG HH11 H 7.23 0.02 1 98 18 ARG HH12 H 7.23 0.02 1 99 19 ASP H H 8.50 0.02 1 100 19 ASP HA H 4.72 0.02 1 101 19 ASP HB2 H 2.75 0.02 1 102 19 ASP HB3 H 2.96 0.02 1 103 20 CYS H H 7.52 0.02 1 104 20 CYS HA H 5.23 0.02 1 105 20 CYS HB2 H 2.93 0.02 1 106 20 CYS HB3 H 2.78 0.02 1 107 21 ARG H H 9.04 0.02 1 108 21 ARG HA H 4.62 0.02 1 109 21 ARG HB2 H 1.62 0.02 1 110 21 ARG HB3 H 1.70 0.02 1 111 21 ARG HG2 H 1.62 0.02 2 112 21 ARG HG3 H 1.45 0.02 2 113 21 ARG HD2 H 3.14 0.02 2 114 21 ARG HD3 H 3.20 0.02 2 115 21 ARG HH11 H 7.24 0.02 1 116 21 ARG HH12 H 7.24 0.02 1 117 22 CYS H H 8.82 0.02 1 118 22 CYS HA H 4.86 0.02 1 119 22 CYS HB2 H 2.90 0.02 1 120 22 CYS HB3 H 2.70 0.02 1 121 23 VAL H H 9.13 0.02 1 122 23 VAL HA H 4.26 0.02 1 123 23 VAL HB H 1.45 0.02 1 124 23 VAL HG1 H 0.76 0.02 1 125 23 VAL HG2 H 0.81 0.02 1 126 24 PRO HA H 4.52 0.02 1 127 24 PRO HB2 H 2.23 0.02 1 128 24 PRO HB3 H 1.99 0.02 1 129 24 PRO HG2 H 1.80 0.02 1 130 24 PRO HG3 H 2.12 0.02 1 131 24 PRO HD2 H 4.01 0.02 1 132 24 PRO HD3 H 3.67 0.02 1 133 25 ILE H H 8.89 0.02 1 134 25 ILE HA H 4.53 0.02 1 135 25 ILE HB H 2.02 0.02 1 136 25 ILE HG12 H 1.42 0.02 2 137 25 ILE HG13 H 1.07 0.02 2 138 25 ILE HG2 H 1.00 0.02 1 139 25 ILE HD1 H 0.87 0.02 1 140 26 GLY H H 7.99 0.02 1 141 26 GLY HA2 H 4.12 0.02 2 142 26 GLY HA3 H 3.97 0.02 2 143 27 LEU H H 8.21 0.02 1 144 27 LEU HA H 3.99 0.02 1 145 27 LEU HB2 H 1.23 0.02 1 146 27 LEU HB3 H 1.03 0.02 1 147 27 LEU HG H 1.27 0.02 1 148 27 LEU HD1 H 0.78 0.02 2 149 27 LEU HD2 H 0.72 0.02 2 150 28 PHE H H 8.30 0.02 1 151 28 PHE HA H 4.80 0.02 1 152 28 PHE HB2 H 3.53 0.02 1 153 28 PHE HB3 H 3.04 0.02 1 154 28 PHE HD1 H 7.30 0.02 1 155 28 PHE HD2 H 7.30 0.02 1 156 28 PHE HE1 H 7.32 0.02 1 157 28 PHE HE2 H 7.32 0.02 1 158 29 VAL H H 7.29 0.02 1 159 29 VAL HA H 4.85 0.02 1 160 29 VAL HB H 2.03 0.02 1 161 29 VAL HG1 H 0.16 0.02 1 162 29 VAL HG2 H 1.05 0.02 1 163 30 GLY H H 8.39 0.02 1 164 30 GLY HA2 H 3.82 0.02 1 165 30 GLY HA3 H 4.75 0.02 1 166 31 PHE H H 8.51 0.02 1 167 31 PHE HA H 5.40 0.02 1 168 31 PHE HB2 H 2.98 0.02 1 169 31 PHE HB3 H 2.98 0.02 1 170 31 PHE HD1 H 7.08 0.02 1 171 31 PHE HD2 H 7.08 0.02 1 172 31 PHE HE1 H 7.20 0.02 1 173 31 PHE HE2 H 7.20 0.02 1 174 31 PHE HZ H 7.34 0.02 1 175 32 CYS H H 8.54 0.02 1 176 32 CYS HA H 5.11 0.02 1 177 32 CYS HB2 H 2.79 0.02 1 178 32 CYS HB3 H 2.79 0.02 1 179 33 ILE H H 9.06 0.02 1 180 33 ILE HA H 4.75 0.02 1 181 33 ILE HB H 1.88 0.02 1 182 33 ILE HG12 H 1.36 0.02 1 183 33 ILE HG13 H 1.12 0.02 1 184 33 ILE HG2 H 0.89 0.02 1 185 33 ILE HD1 H 0.85 0.02 1 186 34 HIS H H 8.71 0.02 1 187 34 HIS HA H 5.38 0.02 1 188 34 HIS HB2 H 3.39 0.02 1 189 34 HIS HB3 H 3.21 0.02 1 190 34 HIS HD2 H 7.52 0.02 1 191 34 HIS HE1 H 8.76 0.02 1 192 35 PRO HA H 4.49 0.02 1 193 35 PRO HB2 H 2.19 0.02 1 194 35 PRO HB3 H 1.96 0.02 1 195 35 PRO HG2 H 2.00 0.02 1 196 35 PRO HG3 H 1.78 0.02 1 197 35 PRO HD2 H 3.95 0.02 1 198 35 PRO HD3 H 3.63 0.02 1 199 36 THR H H 8.12 0.02 1 200 36 THR HA H 4.38 0.02 1 201 36 THR HB H 4.26 0.02 1 202 36 THR HG2 H 1.26 0.02 1 203 37 GLY H H 8.18 0.02 1 204 37 GLY HA2 H 4.03 0.02 1 205 37 GLY HA3 H 4.03 0.02 1 stop_ save_