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_W 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 0.000 176.364 176.300 0.107 0.000 0.893 205 R CA 0.000 56.178 56.100 0.130 0.000 0.921 205 R CB 0.000 30.412 30.300 0.186 0.000 0.687 206 R N 0.743 121.299 120.500 0.093 0.000 2.678 206 R HA 0.026 4.366 4.340 0.001 0.000 0.264 206 R C 1.032 177.389 176.300 0.094 0.000 0.995 206 R CA 1.156 57.298 56.100 0.071 0.000 1.098 206 R CB 0.574 30.910 30.300 0.060 0.000 0.949 206 R HN 0.655 nan 8.270 nan 0.000 0.422 207 A N 2.273 125.127 122.820 0.056 0.000 2.123 207 A HA -0.036 4.285 4.320 0.001 0.000 0.214 207 A C 1.822 179.458 177.584 0.086 0.000 1.152 207 A CA 1.061 53.131 52.037 0.055 0.000 0.728 207 A CB -0.424 18.583 19.000 0.012 0.000 0.814 207 A HN 0.865 nan 8.150 nan 0.000 0.464 208 S N -0.597 115.150 115.700 0.078 0.000 2.406 208 S HA 0.044 4.515 4.470 0.001 0.000 0.224 208 S C 1.547 176.218 174.600 0.119 0.000 1.030 208 S CA 0.989 59.235 58.200 0.077 0.000 0.958 208 S CB -0.414 62.811 63.200 0.040 0.000 0.811 208 S HN 0.258 nan 8.310 nan 0.000 0.489 209 L N 0.848 122.150 121.223 0.131 0.000 2.418 209 L HA 0.217 4.557 4.340 0.001 0.000 0.218 209 L C 2.602 179.587 176.870 0.192 0.000 1.125 209 L CA 0.856 55.805 54.840 0.181 0.000 0.835 209 L CB -0.539 41.601 42.059 0.135 0.000 0.953 209 L HN 0.421 nan 8.230 nan 0.000 0.454 210 H N -0.275 118.847 119.070 0.087 0.000 2.462 210 H HA -0.047 4.509 4.556 0.000 0.000 0.292 210 H C 2.258 177.616 175.328 0.051 0.000 1.049 210 H CA 1.134 57.215 56.048 0.056 0.000 1.334 210 H CB 0.500 30.283 29.762 0.035 0.000 1.404 210 H HN 0.229 nan 8.280 nan 0.000 0.544 211 R N -0.573 120.042 120.500 0.193 0.000 2.090 211 R HA -0.109 4.231 4.340 0.001 0.000 0.228 211 R C 2.114 178.487 176.300 0.121 0.000 1.110 211 R CA 1.047 57.229 56.100 0.136 0.000 0.973 211 R CB -0.192 30.183 30.300 0.125 0.000 0.869 211 R HN 0.195 nan 8.270 nan 0.000 0.440 212 F N 0.732 120.690 119.950 0.012 0.000 2.149 212 F HA 0.034 4.562 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 0.966 58.964 58.000 -0.004 0.000 1.276 212 F CB -0.177 38.822 39.000 -0.002 0.000 1.023 212 F HN -0.083 nan 8.300 nan 0.000 0.480 213 L N 0.232 121.347 121.223 -0.181 0.000 2.349 213 L HA -0.190 4.150 4.340 0.001 0.000 0.220 213 L C 1.823 178.498 176.870 -0.327 0.000 1.130 213 L CA 1.460 56.110 54.840 -0.316 0.000 0.791 213 L CB -0.594 41.370 42.059 -0.159 0.000 0.918 213 L HN 0.345 nan 8.230 nan 0.000 0.444 214 E N -0.585 119.466 120.200 -0.249 0.000 2.290 214 E HA -0.051 4.300 4.350 0.001 0.000 0.197 214 E C 1.816 178.313 176.600 -0.173 0.000 0.948 214 E CA 0.036 56.330 56.400 -0.177 0.000 0.895 214 E CB 0.264 29.907 29.700 -0.094 0.000 0.865 214 E HN 0.366 nan 8.360 nan 0.000 0.486 215 K N 1.012 121.302 120.400 -0.184 0.000 2.362 215 K HA -0.043 4.278 4.320 0.001 0.000 0.200 215 K C 2.094 178.554 176.600 -0.234 0.000 1.046 215 K CA 0.395 56.597 56.287 -0.141 0.000 0.952 215 K CB 0.135 32.611 32.500 -0.040 0.000 0.753 215 K HN -0.029 nan 8.250 nan 0.000 0.466 216 R N 1.840 122.065 120.500 -0.459 0.000 2.051 216 R HA -0.033 4.307 4.340 0.001 0.000 0.225 216 R C 0.472 176.628 176.300 -0.241 0.000 1.155 216 R CA 1.068 56.884 56.100 -0.472 0.000 0.945 216 R CB 0.159 29.980 30.300 -0.798 0.000 0.840 216 R HN 0.013 nan 8.270 nan 0.000 0.432 217 K N 0.000 120.269 120.400 -0.219 0.000 0.000 217 K HA 0.000 4.320 4.320 0.001 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