data_4971 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR data for the Carp Granulin 1 3-30 subfragment ; _BMRB_accession_number 4971 _BMRB_flat_file_name bmr4971.str _Entry_type original _Submission_date 2001-03-14 _Accession_date 2001-03-14 _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 Vranken W. F. . 2 James S. . . 3 Bennett H. P. . 4 Ni F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "13C chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-08 original BMRB . stop_ _Original_release_date 2001-03-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of a 30 residue amino-terminal domain of the carp granulin-1 protein and its amino-terminally truncated 3-30 subfragment: implications for the conformational stability of the stack of two beta-hairpins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11870861 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vranken W. F. . 2 James S. . . 3 Bennett H. P. . 4 Ni F. . . stop_ _Journal_abbreviation Proteins _Journal_volume 47 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14 _Page_last 24 _Year 2002 _Details . loop_ _Keyword 'beta-hairpin stack' 'conformational stability' stop_ save_ ################################## # Molecular system description # ################################## save_system_CG3-30 _Saveframe_category molecular_system _Mol_system_name 'Truncated amino-terminal Carp Granulin-1' _Abbreviation_common CG3-30 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CG3-30 $CG3-30 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CG3-30 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'truncated amino-terminal Carp Granulin-1' _Abbreviation_common CG3-30 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; HCDAATICPDGTTCSLSPYG VWYCSPFS ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 CYS 3 ASP 4 ALA 5 ALA 6 THR 7 ILE 8 CYS 9 PRO 10 ASP 11 GLY 12 THR 13 THR 14 CYS 15 SER 16 LEU 17 SER 18 PRO 19 TYR 20 GLY 21 VAL 22 TRP 23 TYR 24 CYS 25 SER 26 PRO 27 PHE 28 SER 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 BMRB 4351 granulin 100.00 30 100.00 100.00 6.91e-08 PDB 1I8X 'Semi-Automatic Structure Determination Of The Cg1 1-30 Peptide Based On Aria' 100.00 30 100.00 100.00 6.91e-08 PDB 1I8Y 'Semi-Automatic Structure Determination Of The Cg1 3-30 Peptide Based On Aria' 100.00 28 100.00 100.00 8.17e-08 PDB 1QGM 'The Solution Structure Of A 30 Residue Amino-Terminal Domain Of The Carp Granulin-1 Protein.' 100.00 30 100.00 100.00 6.91e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CG3-30 carp . Eukaryota Metazoa Caprinius carpio 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 $CG3-30 'chemical synthesis' . . . . . 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 $CG3-30 2.0 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CG3-30 2.0 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Saveframe_category software _Name NMRView _Version 3.0 loop_ _Task Analysis stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.0 loop_ _Task 'structure determination' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.3 n/a pressure 1 . atm temperature 288 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label TOCSY NOESY stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CG3-30 _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 . 1 HIS CA C 56.773 0.1 1 2 . 1 HIS HA H 4.420 0.02 1 3 . 1 HIS CB C 34.100 0.1 1 4 . 1 HIS HB3 H 3.370 0.02 2 5 . 1 HIS HB2 H 3.440 0.02 2 6 . 1 HIS HD2 H 7.280 0.02 1 7 . 1 HIS HE1 H 8.340 0.02 1 8 . 2 CYS H H 8.190 0.02 1 9 . 2 CYS CA C 54.127 0.1 1 10 . 2 CYS HA H 4.590 0.02 1 11 . 2 CYS CB C 42.402 0.1 1 12 . 2 CYS HB3 H 3.150 0.02 1 13 . 2 CYS HB2 H 3.150 0.02 1 14 . 3 ASP H H 8.540 0.02 1 15 . 3 ASP CA C 52.800 0.1 1 16 . 3 ASP HA H 4.230 0.02 1 17 . 3 ASP CB C 40.500 0.1 1 18 . 3 ASP HB3 H 2.610 0.02 2 19 . 3 ASP HB2 H 2.760 0.02 2 20 . 4 ALA H H 8.160 0.02 1 21 . 4 ALA CA C 53.600 0.1 1 22 . 4 ALA HA H 4.060 0.02 1 23 . 4 ALA CB C 18.000 0.1 1 24 . 4 ALA HB H 1.350 0.02 1 25 . 5 ALA H H 8.170 0.02 1 26 . 5 ALA CA C 51.600 0.1 1 27 . 5 ALA HA H 4.400 0.02 1 28 . 5 ALA CB C 19.000 0.1 1 29 . 5 ALA HB H 1.420 0.02 1 30 . 6 THR H H 7.830 0.02 1 31 . 6 THR CA C 62.300 0.1 1 32 . 6 THR HA H 4.150 0.02 1 33 . 6 THR CB C 68.900 0.1 1 34 . 6 THR HB H 4.070 0.02 1 35 . 6 THR HG2 H 1.140 0.02 1 36 . 7 ILE H H 8.490 0.02 1 37 . 7 ILE CA C 59.700 0.1 1 38 . 7 ILE HA H 4.250 0.02 1 39 . 7 ILE CB C 37.400 0.1 1 40 . 7 ILE HB H 1.910 0.02 1 41 . 7 ILE HG13 H 1.230 0.02 2 42 . 7 ILE HG12 H 1.490 0.02 2 43 . 7 ILE HD1 H 0.870 0.02 1 44 . 7 ILE HG2 H 0.920 0.02 1 45 . 8 CYS H H 8.900 0.02 1 46 . 8 CYS CA C 52.300 0.1 1 47 . 8 CYS HA H 5.000 0.02 1 48 . 8 CYS CB C 36.300 0.1 1 49 . 8 CYS HB3 H 2.490 0.02 2 50 . 8 CYS HB2 H 3.720 0.02 2 51 . 9 PRO CA C 62.100 0.1 1 52 . 9 PRO HA H 4.470 0.02 1 53 . 9 PRO CB C 32.000 0.1 1 54 . 9 PRO HB3 H 1.900 0.02 2 55 . 9 PRO HB2 H 2.370 0.02 2 56 . 9 PRO HG3 H 2.040 0.02 1 57 . 9 PRO HG2 H 2.040 0.02 1 58 . 9 PRO HD3 H 3.710 0.02 2 59 . 9 PRO HD2 H 3.890 0.02 2 60 . 10 ASP H H 8.700 0.02 1 61 . 10 ASP CA C 55.400 0.1 1 62 . 10 ASP HA H 4.450 0.02 1 63 . 10 ASP CB C 40.100 0.1 1 64 . 10 ASP HB3 H 2.660 0.02 1 65 . 10 ASP HB2 H 2.660 0.02 1 66 . 11 GLY H H 8.830 0.02 1 67 . 11 GLY CA C 44.400 0.1 1 68 . 11 GLY HA3 H 3.630 0.02 0 69 . 11 GLY HA2 H 4.240 0.02 0 70 . 12 THR H H 8.020 0.02 1 71 . 12 THR CA C 59.500 0.1 1 72 . 12 THR HA H 4.960 0.02 1 73 . 12 THR CB C 71.900 0.1 1 74 . 12 THR HB H 3.630 0.02 1 75 . 12 THR HG2 H 0.870 0.02 1 76 . 13 THR H H 8.710 0.02 1 77 . 13 THR CA C 59.900 0.1 1 78 . 13 THR HA H 4.590 0.02 1 79 . 13 THR CB C 70.800 0.1 1 80 . 13 THR HB H 3.860 0.02 1 81 . 13 THR HG2 H 1.080 0.02 1 82 . 14 CYS H H 9.040 0.02 1 83 . 14 CYS CA C 56.500 0.1 1 84 . 14 CYS HA H 4.860 0.02 1 85 . 14 CYS CB C 40.700 0.1 1 86 . 14 CYS HB3 H 3.010 0.02 2 87 . 14 CYS HB2 H 3.130 0.02 2 88 . 15 SER H H 9.490 0.02 1 89 . 15 SER CA C 57.200 0.1 1 90 . 15 SER HA H 4.940 0.02 1 91 . 15 SER CB C 65.600 0.1 1 92 . 15 SER HB3 H 3.370 0.02 2 93 . 15 SER HB2 H 3.650 0.02 2 94 . 16 LEU H H 8.190 0.02 1 95 . 16 LEU CA C 53.300 0.1 1 96 . 16 LEU HA H 3.870 0.02 1 97 . 16 LEU CB C 41.600 0.1 1 98 . 16 LEU HB3 H -0.320 0.02 2 99 . 16 LEU HB2 H 1.160 0.02 2 100 . 16 LEU HG H 0.930 0.02 1 101 . 16 LEU HD1 H 0.410 0.02 2 102 . 16 LEU HD2 H -0.320 0.02 2 103 . 17 SER H H 9.290 0.02 1 104 . 17 SER CA C 56.000 0.1 1 105 . 17 SER HA H 4.910 0.02 1 106 . 17 SER CB C 62.900 0.1 1 107 . 17 SER HB3 H 4.060 0.02 2 108 . 17 SER HB2 H 4.390 0.02 2 109 . 17 SER HG H 5.980 0.02 1 110 . 18 PRO CA C 63.800 0.1 1 111 . 18 PRO HA H 4.330 0.02 1 112 . 18 PRO CB C 31.000 0.1 1 113 . 18 PRO HB3 H 1.290 0.02 2 114 . 18 PRO HB2 H 2.260 0.02 2 115 . 18 PRO HG3 H 1.890 0.02 2 116 . 18 PRO HG2 H 1.980 0.02 2 117 . 18 PRO HD3 H 3.650 0.02 2 118 . 18 PRO HD2 H 3.980 0.02 2 119 . 19 TYR H H 7.420 0.02 1 120 . 19 TYR CA C 55.800 0.1 1 121 . 19 TYR HA H 4.670 0.02 1 122 . 19 TYR CB C 37.200 0.1 1 123 . 19 TYR HB3 H 2.570 0.02 2 124 . 19 TYR HB2 H 3.400 0.02 2 125 . 19 TYR HD1 H 7.130 0.02 1 126 . 19 TYR HE1 H 6.870 0.02 1 127 . 19 TYR HE2 H 6.870 0.02 1 128 . 19 TYR HD2 H 7.130 0.02 1 129 . 20 GLY H H 7.960 0.02 1 130 . 20 GLY CA C 45.600 0.1 1 131 . 20 GLY HA3 H 3.490 0.02 2 132 . 20 GLY HA2 H 4.100 0.02 2 133 . 21 VAL H H 7.190 0.02 1 134 . 21 VAL CA C 60.000 0.1 1 135 . 21 VAL HA H 4.300 0.02 1 136 . 21 VAL CB C 33.700 0.1 1 137 . 21 VAL HB H 1.930 0.02 1 138 . 21 VAL HG2 H 0.840 0.02 2 139 . 21 VAL HG1 H 0.970 0.02 2 140 . 22 TRP H H 8.970 0.02 1 141 . 22 TRP CA C 56.500 0.1 1 142 . 22 TRP HA H 5.300 0.02 1 143 . 22 TRP CB C 29.000 0.1 1 144 . 22 TRP HB3 H 3.030 0.02 2 145 . 22 TRP HB2 H 3.300 0.02 2 146 . 22 TRP HD1 H 7.240 0.02 1 147 . 22 TRP HE1 H 10.250 0.02 1 148 . 22 TRP HZ2 H 7.500 0.02 1 149 . 22 TRP HH2 H 7.220 0.02 1 150 . 22 TRP HZ3 H 7.010 0.02 1 151 . 22 TRP HE3 H 7.510 0.02 1 152 . 23 TYR H H 9.820 0.02 1 153 . 23 TYR CA C 55.300 0.1 1 154 . 23 TYR HA H 5.010 0.02 1 155 . 23 TYR CB C 39.200 0.1 1 156 . 23 TYR HB3 H 3.040 0.02 2 157 . 23 TYR HB2 H 3.130 0.02 2 158 . 23 TYR HD1 H 7.250 0.02 1 159 . 23 TYR HE1 H 6.680 0.02 1 160 . 23 TYR HE2 H 6.680 0.02 1 161 . 23 TYR HD2 H 7.250 0.02 1 162 . 24 CYS H H 8.840 0.02 1 163 . 24 CYS CA C 53.300 0.1 1 164 . 24 CYS HA H 4.840 0.02 1 165 . 24 CYS CB C 37.800 0.1 1 166 . 24 CYS HB3 H 2.910 0.02 2 167 . 24 CYS HB2 H 3.160 0.02 2 168 . 25 SER H H 8.880 0.02 1 169 . 25 SER CA C 54.500 0.1 1 170 . 25 SER HA H 4.880 0.02 1 171 . 25 SER CB C 64.400 0.1 1 172 . 25 SER HB3 H 3.600 0.02 2 173 . 25 SER HB2 H 3.710 0.02 2 174 . 26 PRO CA C 62.700 0.1 1 175 . 26 PRO HA H 4.710 0.02 1 176 . 26 PRO CB C 31.600 0.1 1 177 . 26 PRO HB3 H 1.970 0.02 2 178 . 26 PRO HB2 H 2.310 0.02 2 179 . 26 PRO HG3 H 1.960 0.02 1 180 . 26 PRO HG2 H 1.960 0.02 1 181 . 26 PRO HD3 H 3.850 0.02 2 182 . 26 PRO HD2 H 3.960 0.02 2 183 . 27 PHE H H 8.020 0.02 1 184 . 27 PHE CA C 57.100 0.1 1 185 . 27 PHE HA H 4.700 0.02 1 186 . 27 PHE CB C 39.400 0.1 1 187 . 27 PHE HB3 H 3.030 0.02 2 188 . 27 PHE HB2 H 3.150 0.02 2 189 . 27 PHE HD1 H 7.260 0.02 1 190 . 27 PHE HE1 H 7.330 0.02 1 191 . 27 PHE HE2 H 7.330 0.02 1 192 . 27 PHE HD2 H 7.260 0.02 1 193 . 28 SER H H 8.010 0.02 1 194 . 28 SER CA C 59.200 0.1 1 195 . 28 SER HA H 4.240 0.02 1 196 . 28 SER CB C 64.400 0.1 1 197 . 28 SER HB3 H 3.840 0.02 1 198 . 28 SER HB2 H 3.840 0.02 1 stop_ save_