#--------------------------------------------------------------------- # entry information saveframe: #--------------------------------------------------------------------- save_entry_information _Saveframe_category entry_information _Entry_title ; Calculated proton shifts for gcg10 ; _NMR_STAR_version 2.1 _Experimental_method 'theoretical calculation' _Submission_date 2007-01-26 stop_ save_ #--------------------------------------------------------------------- # contact persons saveframe: #--------------------------------------------------------------------- save_contact_persons _Saveframe_category contact_persons loop_ _Family_name _Given_name _Middle_initials _Department_and_Insitution _Mailing_address _Phone_number _Email_address Case David A. ; Dept. of Molecular Biology The Scripps Research Institute ; ; 10550 N. Torrey Pines Rd. La Jolla, CA 92037 ; '01 858 784 9768' case@scripps.edu stop_ save_ #--------------------------------------------------------------------- # chemical shift reference saveframe: #--------------------------------------------------------------------- save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details ; computed shifts are internally referenced to random-coil values, but are reported relative to DSS/TMS ; loop_ _Atom_type _Atom_isotope_number_Chem_shift_units _Chem_shift_value H 1 ppm 0.0 stop_ save_ #--------------------------------------------------------------------- # calculation type saveframe: #--------------------------------------------------------------------- save_proton_empirical_shifts _Saveframe_category shifts_calculation_type loop_ _Software_label $shifts_v2 stop_ _Calculation_level empirical _Chemical_shift_type diamagnetic _Sample_conditions_modeled ; aqueous solution ; _Chem_shift_reference_set_label shifts_v2 save_ #--------------------------------------------------------------------- # atomic coordinates saveframe: #--------------------------------------------------------------------- save_gcg10 _Saveframe_category model_atomic_coordinates _Coordinate_set_description ; Coordinates extracted from PDB entry gcg10 ; _Model_source_database PDB _Model_source_database_accession_number gcg10 save_ #--------------------------------------------------------------------- # software saveframe: #--------------------------------------------------------------------- save_shifts_v2 _Saveframe_category calculation_type save_ #--------------------------------------------------------------------- # theoretical chemical shifts saveframe: #--------------------------------------------------------------------- save_theoretical_chemical_shifts _Saveframe_category theoretical_chemical_shifts _Calculation_type_label $shifts_v2 _Model_atomic_coordinates_label $gcg10 _Mol_system_component_name gcg10 loop_ _Atom_shift_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 G H5'1 H 3.55 0.2 1 2 1 G H5'2 H 3.73 0.2 1 3 1 G H4' H 4.05 0.2 1 4 1 G H1' H 5.84 0.2 1 5 1 G H8 H 7.55 0.2 1 6 1 G H3' H 4.46 0.2 1 7 1 G H2'1 H 2.39 0.2 1 8 1 G H2'2 H 2.31 0.2 1 9 2 C H5'1 H 3.66 0.2 1 10 2 C H5'2 H 3.75 0.2 1 11 2 C H4' H 4.05 0.2 1 12 2 C H1' H 5.26 0.2 1 13 2 C H6 H 7.41 0.2 1 14 2 C H5 H 5.36 0.2 1 15 2 C H3' H 4.41 0.2 1 16 2 C H2'1 H 2.24 0.2 1 17 2 C H2'2 H 2.26 0.2 1 18 3 G H5'1 H 3.67 0.2 1 19 3 G H5'2 H 3.78 0.2 1 20 3 G H4' H 4.13 0.2 1 21 3 G H1' H 5.98 0.2 1 22 3 G H8 H 7.35 0.2 1 23 3 G H3' H 4.46 0.2 1 24 3 G H2'1 H 2.40 0.2 1 25 3 G H2'2 H 2.26 0.2 1 26 4 T H5'1 H 3.71 0.2 1 27 4 T H5'2 H 3.77 0.2 1 28 4 T H4' H 4.06 0.2 1 29 4 T H1' H 5.29 0.2 1 30 4 T H6 H 6.91 0.2 1 31 4 T H73 H 1.17 0.2 1 32 4 T H3' H 4.36 0.2 1 33 4 T H2'1 H 2.03 0.2 1 34 4 T H2'2 H 2.16 0.2 1 35 5 T H5'1 H 3.63 0.2 1 36 5 T H5'2 H 3.76 0.2 1 37 5 T H4' H 4.05 0.2 1 38 5 T H1' H 5.36 0.2 1 39 5 T H6 H 7.26 0.2 1 40 5 T H73 H 1.50 0.2 1 41 5 T H3' H 4.45 0.2 1 42 5 T H2'1 H 2.30 0.2 1 43 5 T H2'2 H 2.30 0.2 1 44 6 A H5'1 H 3.69 0.2 1 45 6 A H5'2 H 3.83 0.2 1 46 6 A H4' H 4.15 0.2 1 47 6 A H1' H 5.78 0.2 1 48 6 A H8 H 8.30 0.2 1 49 6 A H2 H 5.98 0.2 1 50 6 A H3' H 4.55 0.2 1 51 6 A H2'1 H 2.64 0.2 1 52 6 A H2'2 H 2.38 0.2 1 53 7 A H5'1 H 3.74 0.2 1 54 7 A H5'2 H 3.87 0.2 1 55 7 A H4' H 4.18 0.2 1 56 7 A H1' H 6.17 0.2 1 57 7 A H8 H 8.31 0.2 1 58 7 A H2 H 7.91 0.2 1 59 7 A H3' H 4.56 0.2 1 60 7 A H2'1 H 2.67 0.2 1 61 7 A H2'2 H 2.39 0.2 1 62 8 C H5'1 H 3.78 0.2 1 63 8 C H5'2 H 3.80 0.2 1 64 8 C H4' H 4.07 0.2 1 65 8 C H1' H 5.00 0.2 1 66 8 C H6 H 7.16 0.2 1 67 8 C H5 H 5.19 0.2 1 68 8 C H3' H 4.37 0.2 1 69 8 C H2'1 H 2.12 0.2 1 70 8 C H2'2 H 1.99 0.2 1 71 9 G H5'1 H 3.54 0.2 1 72 9 G H5'2 H 3.70 0.2 1 73 9 G H4' H 4.02 0.2 1 74 9 G H1' H 5.65 0.2 1 75 9 G H8 H 7.07 0.2 1 76 9 G H3' H 4.37 0.2 1 77 9 G H2'1 H 2.31 0.2 1 78 9 G H2'2 H 1.97 0.2 1 79 10 C H5'1 H 3.58 0.2 1 80 10 C H5'2 H 3.68 0.2 1 81 10 C H4' H 3.97 0.2 1 82 10 C H1' H 5.36 0.2 1 83 10 C H6 H 7.51 0.2 1 84 10 C H5 H 5.58 0.2 1 85 10 C H3' H 4.30 0.2 1 86 10 C H2'1 H 1.91 0.2 1 87 10 C H2'2 H 2.06 0.2 1 88 11 G H5'1 H 3.57 0.2 1 89 11 G H5'2 H 3.67 0.2 1 90 11 G H4' H 4.10 0.2 1 91 11 G H1' H 5.57 0.2 1 92 11 G H8 H 7.54 0.2 1 93 11 G H3' H 4.43 0.2 1 94 11 G H2'1 H 2.61 0.2 1 95 11 G H2'2 H 2.36 0.2 1 96 12 C H5'1 H 3.65 0.2 1 97 12 C H5'2 H 3.81 0.2 1 98 12 C H4' H 4.07 0.2 1 99 12 C H1' H 5.39 0.2 1 100 12 C H6 H 7.61 0.2 1 101 12 C H5 H 5.45 0.2 1 102 12 C H3' H 4.44 0.2 1 103 12 C H2'1 H 2.26 0.2 1 104 12 C H2'2 H 2.34 0.2 1 105 13 G H5'1 H 3.70 0.2 1 106 13 G H5'2 H 3.80 0.2 1 107 13 G H4' H 4.14 0.2 1 108 13 G H1' H 6.01 0.2 1 109 13 G H8 H 7.39 0.2 1 110 13 G H3' H 4.47 0.2 1 111 13 G H2'1 H 2.48 0.2 1 112 13 G H2'2 H 2.25 0.2 1 113 14 T H5'1 H 3.73 0.2 1 114 14 T H5'2 H 3.78 0.2 1 115 14 T H4' H 4.04 0.2 1 116 14 T H1' H 5.26 0.2 1 117 14 T H6 H 7.03 0.2 1 118 14 T H73 H 1.07 0.2 1 119 14 T H3' H 4.38 0.2 1 120 14 T H2'1 H 2.18 0.2 1 121 14 T H2'2 H 2.14 0.2 1 122 15 T H5'1 H 3.60 0.2 1 123 15 T H5'2 H 3.73 0.2 1 124 15 T H4' H 4.03 0.2 1 125 15 T H1' H 5.25 0.2 1 126 15 T H6 H 7.21 0.2 1 127 15 T H73 H 1.56 0.2 1 128 15 T H3' H 4.41 0.2 1 129 15 T H2'1 H 2.16 0.2 1 130 15 T H2'2 H 2.23 0.2 1 131 16 A H5'1 H 3.69 0.2 1 132 16 A H5'2 H 3.82 0.2 1 133 16 A H4' H 4.17 0.2 1 134 16 A H1' H 5.97 0.2 1 135 16 A H8 H 8.18 0.2 1 136 16 A H2 H 6.53 0.2 1 137 16 A H3' H 4.51 0.2 1 138 16 A H2'1 H 2.24 0.2 1 139 16 A H2'2 H 2.34 0.2 1 140 17 A H5'1 H 3.80 0.2 1 141 17 A H5'2 H 3.87 0.2 1 142 17 A H4' H 4.25 0.2 1 143 17 A H1' H 6.03 0.2 1 144 17 A H8 H 8.03 0.2 1 145 17 A H2 H 7.83 0.2 1 146 17 A H3' H 4.53 0.2 1 147 17 A H2'1 H 2.43 0.2 1 148 17 A H2'2 H 2.36 0.2 1 149 18 C H5'1 H 3.78 0.2 1 150 18 C H5'2 H 3.81 0.2 1 151 18 C H4' H 4.11 0.2 1 152 18 C H1' H 5.12 0.2 1 153 18 C H6 H 7.26 0.2 1 154 18 C H5 H 5.26 0.2 1 155 18 C H3' H 4.41 0.2 1 156 18 C H2'1 H 2.20 0.2 1 157 18 C H2'2 H 2.05 0.2 1 158 19 G H5'1 H 3.60 0.2 1 159 19 G H5'2 H 3.75 0.2 1 160 19 G H4' H 4.08 0.2 1 161 19 G H1' H 5.80 0.2 1 162 19 G H8 H 7.19 0.2 1 163 19 G H3' H 4.42 0.2 1 164 19 G H2'1 H 2.33 0.2 1 165 19 G H2'2 H 2.09 0.2 1 166 20 C H5'1 H 3.61 0.2 1 167 20 C H5'2 H 3.70 0.2 1 168 20 C H4' H 3.99 0.2 1 169 20 C H1' H 5.37 0.2 1 170 20 C H6 H 7.41 0.2 1 171 20 C H5 H 5.29 0.2 1 172 20 C H3' H 4.29 0.2 1 173 20 C H2'1 H 1.92 0.2 1 174 20 C H2'2 H 2.07 0.2 1 stop_ save_