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 2plx_1_B DATA FIRST_RESID 6 DATA SEQUENCE QcKVMcYAQR HSSPELLRRc LDNcEK 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.022 176.000 0.037 0.000 1.003 6 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 6 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 7 c N 1.521 120.142 118.600 0.036 0.000 2.436 7 c HA -0.077 4.493 4.570 0.001 0.000 0.277 7 c C 2.199 176.323 174.090 0.058 0.000 1.241 7 c CA 1.596 57.948 56.329 0.038 0.000 1.721 7 c CB -0.269 42.259 42.510 0.030 0.000 2.043 7 c HN 0.725 nan 8.230 nan 0.000 0.472 8 K N 0.025 120.470 120.400 0.075 0.000 2.097 8 K HA -0.082 4.238 4.320 0.001 0.000 0.205 8 K C 1.914 178.633 176.600 0.199 0.000 1.050 8 K CA 1.390 57.754 56.287 0.129 0.000 0.938 8 K CB -0.329 32.255 32.500 0.139 0.000 0.718 8 K HN 0.438 nan 8.250 nan 0.000 0.442 9 V N 1.670 121.663 119.914 0.132 0.000 2.282 9 V HA -0.288 3.833 4.120 0.001 0.000 0.249 9 V C 2.326 178.497 176.094 0.130 0.000 1.057 9 V CA 1.618 63.990 62.300 0.120 0.000 1.032 9 V CB -0.316 31.540 31.823 0.055 0.000 0.645 9 V HN 0.370 nan 8.190 nan 0.000 0.447 10 M N -1.566 118.087 119.600 0.088 0.000 2.319 10 M HA -0.113 4.367 4.480 0.001 0.000 0.265 10 M C 2.292 178.633 176.300 0.068 0.000 1.068 10 M CA 1.197 56.538 55.300 0.068 0.000 1.118 10 M CB -1.573 31.054 32.600 0.045 0.000 1.395 10 M HN 0.466 nan 8.290 nan 0.000 0.435 11 c N -0.464 118.175 118.600 0.065 0.000 2.413 11 c HA -0.195 4.376 4.570 0.001 0.000 0.276 11 c C 2.597 176.659 174.090 -0.048 0.000 1.248 11 c CA 0.658 56.990 56.329 0.005 0.000 1.742 11 c CB -1.333 41.145 42.510 -0.054 0.000 2.017 11 c HN 0.452 nan 8.230 nan 0.000 0.481 12 Y N 0.937 121.236 120.300 -0.000 0.000 2.439 12 Y HA 0.014 4.564 4.550 -0.000 0.000 0.292 12 Y C 2.535 178.408 175.900 -0.046 0.000 1.130 12 Y CA 1.002 59.084 58.100 -0.031 0.000 1.254 12 Y CB -0.421 38.026 38.460 -0.022 0.000 1.000 12 Y HN 0.277 nan 8.280 nan 0.000 0.554 13 A N -0.178 122.712 122.820 0.116 0.000 1.968 13 A HA -0.114 4.206 4.320 0.001 0.000 0.217 13 A C 1.114 178.708 177.584 0.016 0.000 1.169 13 A CA 0.299 52.370 52.037 0.058 0.000 0.638 13 A CB -0.499 18.531 19.000 0.049 0.000 0.812 13 A HN 0.379 nan 8.150 nan 0.000 0.446 14 Q N -0.354 119.449 119.800 0.004 0.000 2.315 14 Q HA 0.145 4.485 4.340 0.001 0.000 0.289 14 Q C -0.040 175.901 176.000 -0.098 0.000 1.044 14 Q CA 0.134 55.938 55.803 0.001 0.000 0.920 14 Q CB 0.382 29.177 28.738 0.094 0.000 1.214 14 Q HN 0.398 nan 8.270 nan 0.000 0.392 15 R N 1.708 122.182 120.500 -0.043 0.000 2.721 15 R HA 0.057 4.398 4.340 0.001 0.000 0.296 15 R C -0.321 175.947 176.300 -0.052 0.000 1.174 15 R CA -0.222 55.837 56.100 -0.068 0.000 1.129 15 R CB -0.232 30.056 30.300 -0.019 0.000 1.316 15 R HN 0.610 nan 8.270 nan 0.000 0.571 16 H N -1.957 117.109 119.070 -0.007 0.000 2.509 16 H HA 0.269 4.825 4.556 0.001 0.000 0.359 16 H C 0.487 175.808 175.328 -0.011 0.000 1.253 16 H CA -0.834 55.208 56.048 -0.011 0.000 1.373 16 H CB 1.004 30.755 29.762 -0.018 0.000 1.555 16 H HN -0.064 nan 8.280 nan 0.000 0.586 17 S N -0.014 115.778 115.700 0.153 0.000 2.661 17 S HA 0.190 4.660 4.470 0.001 0.000 0.245 17 S C -0.135 174.572 174.600 0.178 0.000 1.117 17 S CA -0.436 57.816 58.200 0.086 0.000 1.091 17 S CB -0.504 62.718 63.200 0.036 0.000 0.887 17 S HN 0.660 nan 8.310 nan 0.000 0.491 18 S N 2.264 118.202 115.700 0.397 0.000 2.422 18 S HA 0.484 4.955 4.470 0.001 0.000 0.298 18 S C -1.852 172.833 174.600 0.142 0.000 1.118 18 S CA -1.578 56.714 58.200 0.154 0.000 1.083 18 S CB 0.989 64.181 63.200 -0.013 0.000 0.971 18 S HN 0.111 nan 8.310 nan 0.000 0.478 19 P HA -0.090 nan 4.420 nan 0.000 0.216 19 P C 0.984 178.296 177.300 0.019 0.000 1.150 19 P CA 1.092 64.218 63.100 0.043 0.000 0.837 19 P CB 0.180 31.893 31.700 0.023 0.000 0.786 20 E N -0.533 119.665 120.200 -0.003 0.000 2.058 20 E HA -0.157 4.194 4.350 0.001 0.000 0.194 20 E C 1.986 178.552 176.600 -0.057 0.000 0.997 20 E CA 1.006 57.389 56.400 -0.029 0.000 0.801 20 E CB -0.647 29.031 29.700 -0.037 0.000 0.746 20 E HN 0.239 nan 8.360 nan 0.000 0.450 21 L N 0.397 121.555 121.223 -0.109 0.000 2.093 21 L HA -0.156 4.184 4.340 0.001 0.000 0.208 21 L C 2.522 179.334 176.870 -0.097 0.000 1.085 21 L CA 0.320 55.034 54.840 -0.211 0.000 0.755 21 L CB -0.273 41.435 42.059 -0.585 0.000 0.904 21 L HN 0.200 nan 8.230 nan 0.000 0.435 22 L N 0.093 121.350 121.223 0.056 0.000 2.027 22 L HA -0.167 4.173 4.340 0.001 0.000 0.206 22 L C 2.670 179.499 176.870 -0.068 0.000 1.074 22 L CA 1.705 56.565 54.840 0.033 0.000 0.745 22 L CB -0.460 41.579 42.059 -0.033 0.000 0.898 22 L HN 0.052 nan 8.230 nan 0.000 0.433 23 R N -0.948 119.524 120.500 -0.048 0.000 2.120 23 R HA -0.163 4.177 4.340 0.001 0.000 0.234 23 R C 2.381 178.660 176.300 -0.035 0.000 1.123 23 R CA 1.302 57.378 56.100 -0.041 0.000 0.975 23 R CB -0.340 29.947 30.300 -0.022 0.000 0.866 23 R HN 0.255 nan 8.270 nan 0.000 0.446 24 R N 0.660 121.137 120.500 -0.038 0.000 2.066 24 R HA -0.120 4.220 4.340 0.001 0.000 0.232 24 R C 2.237 178.518 176.300 -0.032 0.000 1.131 24 R CA 1.711 57.790 56.100 -0.035 0.000 0.955 24 R CB -1.126 29.145 30.300 -0.047 0.000 0.851 24 R HN 0.276 nan 8.270 nan 0.000 0.432 25 c N -0.171 118.407 118.600 -0.038 0.000 2.432 25 c HA 0.001 4.572 4.570 0.001 0.000 0.277 25 c C 2.476 176.553 174.090 -0.022 0.000 1.249 25 c CA 0.863 57.176 56.329 -0.027 0.000 1.725 25 c CB -1.147 41.350 42.510 -0.022 0.000 2.028 25 c HN 0.623 nan 8.230 nan 0.000 0.477 26 L N 0.450 121.651 121.223 -0.036 0.000 2.056 26 L HA -0.092 4.249 4.340 0.001 0.000 0.207 26 L C 2.361 179.233 176.870 0.003 0.000 1.078 26 L CA 1.812 56.644 54.840 -0.013 0.000 0.749 26 L CB -0.792 41.253 42.059 -0.023 0.000 0.901 26 L HN 0.288 nan 8.230 nan 0.000 0.433 27 D N -0.041 120.356 120.400 -0.004 0.000 2.144 27 D HA -0.157 4.484 4.640 0.001 0.000 0.199 27 D C 1.933 178.234 176.300 0.001 0.000 0.984 27 D CA 0.969 54.969 54.000 0.001 0.000 0.834 27 D CB -0.273 40.525 40.800 -0.004 0.000 0.955 27 D HN 0.214 nan 8.370 nan 0.000 0.465 28 N N -0.211 118.487 118.700 -0.003 0.000 2.309 28 N HA -0.089 4.651 4.740 0.001 0.000 0.182 28 N C 1.645 177.157 175.510 0.004 0.000 1.018 28 N CA 0.321 53.370 53.050 -0.002 0.000 0.876 28 N CB -0.529 37.954 38.487 -0.006 0.000 0.972 28 N HN 0.224 nan 8.380 nan 0.000 0.434 29 c N 1.077 119.682 118.600 0.008 0.000 2.410 29 c HA -0.055 4.515 4.570 0.001 0.000 0.281 29 c C 2.048 176.147 174.090 0.015 0.000 1.318 29 c CA 0.446 56.784 56.329 0.015 0.000 1.776 29 c CB -0.897 41.628 42.510 0.024 0.000 1.942 29 c HN 0.516 nan 8.230 nan 0.000 0.508 30 E N 0.202 120.409 120.200 0.013 0.000 2.478 30 E HA 0.020 4.370 4.350 0.001 0.000 0.194 30 E C 0.726 177.331 176.600 0.008 0.000 1.045 30 E CA 0.455 56.862 56.400 0.012 0.000 0.868 30 E CB 0.250 29.958 29.700 0.013 0.000 0.885 30 E HN 0.667 nan 8.360 nan 0.000 0.505 31 K N 0.000 120.404 120.400 0.006 0.000 2.780 31 K HA 0.000 4.320 4.320 0.001 0.000 0.191 31 K CA 0.000 56.289 56.287 0.004 0.000 0.838 31 K CB 0.000 32.501 32.500 0.002 0.000 1.064 31 K HN 0.000 nan 8.250 nan 0.000 0.543