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_X 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 0.000 176.360 176.300 0.099 0.000 0.893 205 R CA 0.000 56.175 56.100 0.125 0.000 0.921 205 R CB 0.000 30.404 30.300 0.174 0.000 0.687 206 R N 0.767 121.321 120.500 0.090 0.000 2.678 206 R HA 0.024 4.364 4.340 0.000 0.000 0.264 206 R C 1.049 177.405 176.300 0.092 0.000 0.995 206 R CA 1.132 57.274 56.100 0.069 0.000 1.098 206 R CB 0.578 30.914 30.300 0.060 0.000 0.949 206 R HN 0.657 nan 8.270 nan 0.000 0.422 207 A N 2.377 125.229 122.820 0.055 0.000 2.123 207 A HA -0.045 4.275 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 1.102 53.172 52.037 0.054 0.000 0.728 207 A CB -0.437 18.570 19.000 0.012 0.000 0.814 207 A HN 0.870 nan 8.150 nan 0.000 0.464 208 S N -0.578 115.169 115.700 0.078 0.000 2.406 208 S HA 0.038 4.508 4.470 0.000 0.000 0.224 208 S C 1.550 176.222 174.600 0.119 0.000 1.030 208 S CA 1.024 59.270 58.200 0.077 0.000 0.958 208 S CB -0.418 62.806 63.200 0.041 0.000 0.811 208 S HN 0.260 nan 8.310 nan 0.000 0.489 209 L N 0.845 122.148 121.223 0.133 0.000 2.418 209 L HA 0.215 4.555 4.340 0.000 0.000 0.218 209 L C 2.596 179.581 176.870 0.192 0.000 1.125 209 L CA 0.856 55.806 54.840 0.184 0.000 0.835 209 L CB -0.545 41.598 42.059 0.140 0.000 0.953 209 L HN 0.422 nan 8.230 nan 0.000 0.454 210 H N -0.282 118.839 119.070 0.086 0.000 2.462 210 H HA -0.051 4.505 4.556 0.000 0.000 0.292 210 H C 2.264 177.622 175.328 0.050 0.000 1.049 210 H CA 1.140 57.221 56.048 0.055 0.000 1.334 210 H CB 0.499 30.281 29.762 0.034 0.000 1.404 210 H HN 0.232 nan 8.280 nan 0.000 0.544 211 R N -0.546 120.069 120.500 0.191 0.000 2.090 211 R HA -0.114 4.226 4.340 0.000 0.000 0.228 211 R C 2.135 178.507 176.300 0.120 0.000 1.110 211 R CA 1.105 57.286 56.100 0.136 0.000 0.973 211 R CB -0.209 30.166 30.300 0.125 0.000 0.869 211 R HN 0.196 nan 8.270 nan 0.000 0.440 212 F N 0.791 120.748 119.950 0.012 0.000 2.149 212 F HA 0.025 4.552 4.527 0.000 0.000 0.294 212 F C 1.555 177.339 175.800 -0.026 0.000 1.095 212 F CA 1.001 58.998 58.000 -0.005 0.000 1.276 212 F CB -0.191 38.808 39.000 -0.002 0.000 1.023 212 F HN -0.079 nan 8.300 nan 0.000 0.480 213 L N 0.224 121.330 121.223 -0.196 0.000 2.349 213 L HA -0.187 4.153 4.340 0.000 0.000 0.220 213 L C 1.814 178.486 176.870 -0.330 0.000 1.130 213 L CA 1.438 56.079 54.840 -0.331 0.000 0.791 213 L CB -0.609 41.349 42.059 -0.169 0.000 0.918 213 L HN 0.346 nan 8.230 nan 0.000 0.444 214 E N -0.560 119.489 120.200 -0.251 0.000 2.290 214 E HA -0.046 4.304 4.350 0.000 0.000 0.197 214 E C 1.800 178.300 176.600 -0.168 0.000 0.948 214 E CA 0.024 56.319 56.400 -0.176 0.000 0.895 214 E CB 0.266 29.909 29.700 -0.096 0.000 0.865 214 E HN 0.369 nan 8.360 nan 0.000 0.486 215 K N 1.008 121.303 120.400 -0.175 0.000 2.362 215 K HA -0.038 4.282 4.320 0.000 0.000 0.200 215 K C 2.088 178.555 176.600 -0.221 0.000 1.046 215 K CA 0.392 56.599 56.287 -0.133 0.000 0.952 215 K CB 0.144 32.626 32.500 -0.030 0.000 0.753 215 K HN -0.031 nan 8.250 nan 0.000 0.466 216 R N 1.805 122.040 120.500 -0.442 0.000 2.051 216 R HA -0.026 4.314 4.340 0.000 0.000 0.225 216 R C 0.481 176.638 176.300 -0.239 0.000 1.155 216 R CA 1.027 56.851 56.100 -0.461 0.000 0.945 216 R CB 0.181 30.004 30.300 -0.794 0.000 0.840 216 R HN 0.011 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 0.000 0.000 0.000 217 K CA 0.000 56.207 56.287 -0.134 0.000 0.000 217 K CB 0.000 32.427 32.500 -0.121 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000