REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ogk_1_V DATA FIRST_RESID 205 DATA SEQUENCE RRASLHRFLE KRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 205 R HA 0.000 nan 4.340 nan 0.000 0.208 205 R C 0.000 176.362 176.300 0.104 0.000 0.893 205 R CA 0.000 56.176 56.100 0.126 0.000 0.921 205 R CB 0.000 30.409 30.300 0.181 0.000 0.687 206 R N 0.771 121.325 120.500 0.091 0.000 2.678 206 R HA 0.002 4.342 4.340 -0.000 0.000 0.264 206 R C 1.041 177.398 176.300 0.094 0.000 0.995 206 R CA 1.169 57.311 56.100 0.070 0.000 1.098 206 R CB 0.556 30.892 30.300 0.060 0.000 0.949 206 R HN 0.657 nan 8.270 nan 0.000 0.422 207 A N 2.348 125.202 122.820 0.056 0.000 2.123 207 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 207 A C 1.834 179.470 177.584 0.087 0.000 1.152 207 A CA 1.087 53.157 52.037 0.055 0.000 0.728 207 A CB -0.432 18.575 19.000 0.013 0.000 0.814 207 A HN 0.868 nan 8.150 nan 0.000 0.464 208 S N -0.603 115.144 115.700 0.079 0.000 2.406 208 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 208 S C 1.565 176.237 174.600 0.120 0.000 1.030 208 S CA 1.002 59.248 58.200 0.078 0.000 0.958 208 S CB -0.415 62.809 63.200 0.040 0.000 0.811 208 S HN 0.260 nan 8.310 nan 0.000 0.489 209 L N 0.865 122.167 121.223 0.133 0.000 2.341 209 L HA 0.206 4.546 4.340 -0.000 0.000 0.214 209 L C 2.630 179.616 176.870 0.193 0.000 1.115 209 L CA 0.885 55.835 54.840 0.184 0.000 0.820 209 L CB -0.553 41.589 42.059 0.139 0.000 0.944 209 L HN 0.420 nan 8.230 nan 0.000 0.452 210 H N -0.234 118.888 119.070 0.087 0.000 2.462 210 H HA -0.067 4.489 4.556 0.000 0.000 0.292 210 H C 2.276 177.634 175.328 0.051 0.000 1.049 210 H CA 1.217 57.298 56.048 0.055 0.000 1.334 210 H CB 0.481 30.264 29.762 0.035 0.000 1.404 210 H HN 0.231 nan 8.280 nan 0.000 0.544 211 R N -0.575 120.041 120.500 0.193 0.000 2.090 211 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 211 R C 2.141 178.515 176.300 0.122 0.000 1.110 211 R CA 1.071 57.253 56.100 0.137 0.000 0.973 211 R CB -0.207 30.169 30.300 0.126 0.000 0.869 211 R HN 0.198 nan 8.270 nan 0.000 0.440 212 F N 0.767 120.724 119.950 0.013 0.000 2.149 212 F HA 0.029 4.556 4.527 -0.000 0.000 0.294 212 F C 1.554 177.339 175.800 -0.025 0.000 1.095 212 F CA 0.987 58.985 58.000 -0.004 0.000 1.276 212 F CB -0.178 38.821 39.000 -0.001 0.000 1.023 212 F HN -0.080 nan 8.300 nan 0.000 0.480 213 L N 0.223 121.330 121.223 -0.193 0.000 2.349 213 L HA -0.187 4.153 4.340 -0.000 0.000 0.220 213 L C 1.846 178.519 176.870 -0.329 0.000 1.130 213 L CA 1.442 56.085 54.840 -0.328 0.000 0.791 213 L CB -0.595 41.363 42.059 -0.168 0.000 0.918 213 L HN 0.342 nan 8.230 nan 0.000 0.444 214 E N -0.543 119.508 120.200 -0.248 0.000 2.290 214 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 214 E C 1.819 178.317 176.600 -0.169 0.000 0.948 214 E CA 0.050 56.345 56.400 -0.175 0.000 0.895 214 E CB 0.254 29.898 29.700 -0.094 0.000 0.865 214 E HN 0.363 nan 8.360 nan 0.000 0.486 215 K N 1.011 121.305 120.400 -0.176 0.000 2.362 215 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 215 K C 2.089 178.555 176.600 -0.222 0.000 1.046 215 K CA 0.396 56.603 56.287 -0.133 0.000 0.952 215 K CB 0.132 32.612 32.500 -0.032 0.000 0.753 215 K HN -0.028 nan 8.250 nan 0.000 0.466 216 R N 1.805 122.039 120.500 -0.443 0.000 2.051 216 R HA -0.031 4.309 4.340 -0.000 0.000 0.225 216 R C 0.478 176.634 176.300 -0.239 0.000 1.155 216 R CA 1.063 56.885 56.100 -0.465 0.000 0.945 216 R CB 0.166 29.992 30.300 -0.790 0.000 0.840 216 R HN 0.012 nan 8.270 nan 0.000 0.432 217 K N 0.000 120.269 120.400 -0.218 0.000 0.000 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 217 K CA 0.000 56.207 56.287 -0.133 0.000 0.000 217 K CB 0.000 32.428 32.500 -0.120 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000