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 2ws1_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFXTP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.080 176.094 -0.024 0.000 1.182 2 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 2 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 3 N N 3.843 122.531 118.700 -0.020 0.000 2.438 3 N HA 0.151 4.891 4.740 0.000 0.000 0.267 3 N C 0.742 176.224 175.510 -0.047 0.000 1.222 3 N CA 0.471 53.522 53.050 0.001 0.000 0.930 3 N CB 1.126 39.626 38.487 0.022 0.000 1.083 3 N HN 0.733 nan 8.380 nan 0.000 0.476 4 Q N 1.649 121.383 119.800 -0.110 0.000 2.319 4 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 4 Q C -0.440 175.421 176.000 -0.232 0.000 0.896 4 Q CA -0.006 55.692 55.803 -0.177 0.000 0.942 4 Q CB 0.156 28.767 28.738 -0.211 0.000 1.083 4 Q HN 0.678 nan 8.270 nan 0.000 0.510 5 H N 0.065 119.122 119.070 -0.023 0.000 2.562 5 H HA 0.270 4.826 4.556 0.000 0.000 0.352 5 H C -0.554 174.771 175.328 -0.005 0.000 1.125 5 H CA 0.081 56.124 56.048 -0.009 0.000 1.379 5 H CB 0.830 30.591 29.762 -0.001 0.000 1.464 5 H HN 0.008 nan 8.280 nan 0.000 0.563 6 L N 3.503 124.801 121.223 0.125 0.000 2.324 6 L HA 0.367 4.707 4.340 0.000 0.000 0.274 6 L C -0.981 175.958 176.870 0.114 0.000 1.012 6 L CA -0.372 54.527 54.840 0.098 0.000 0.859 6 L CB 0.563 42.652 42.059 0.050 0.000 1.224 6 L HN 0.623 nan 8.230 nan 0.000 0.429 7 C N 2.012 121.403 119.300 0.152 0.000 2.634 7 C HA 0.864 5.324 4.460 0.000 0.000 0.313 7 C C 1.205 176.253 174.990 0.096 0.000 1.198 7 C CA -0.029 59.056 59.018 0.112 0.000 1.605 7 C CB 0.997 28.798 27.740 0.102 0.000 2.196 7 C HN 1.080 nan 8.230 nan 0.000 0.486 8 G N 2.860 111.684 108.800 0.041 0.000 2.611 8 G HA2 -0.345 3.615 3.960 0.000 0.000 0.301 8 G HA3 -0.345 3.615 3.960 0.000 0.000 0.301 8 G C 1.373 176.253 174.900 -0.034 0.000 1.233 8 G CA 1.322 46.419 45.100 -0.004 0.000 0.993 8 G HN 1.602 nan 8.290 nan 0.000 0.553 9 S N -0.517 115.109 115.700 -0.124 0.000 2.400 9 S HA -0.161 4.309 4.470 0.000 0.000 0.232 9 S C 1.818 176.349 174.600 -0.115 0.000 1.025 9 S CA 2.261 60.377 58.200 -0.140 0.000 0.993 9 S CB -0.633 62.439 63.200 -0.213 0.000 0.808 9 S HN 0.852 nan 8.310 nan 0.000 0.478 10 H N 0.505 119.596 119.070 0.036 0.000 2.389 10 H HA 0.125 4.681 4.556 0.000 0.000 0.299 10 H C 2.103 177.437 175.328 0.011 0.000 1.081 10 H CA 1.186 57.251 56.048 0.028 0.000 1.345 10 H CB -0.192 29.585 29.762 0.025 0.000 1.393 10 H HN 0.289 nan 8.280 nan 0.000 0.520 11 L N 0.491 121.776 121.223 0.103 0.000 2.056 11 L HA -0.124 4.216 4.340 0.000 0.000 0.207 11 L C 2.056 178.893 176.870 -0.056 0.000 1.078 11 L CA 1.062 55.915 54.840 0.022 0.000 0.749 11 L CB -0.442 41.630 42.059 0.022 0.000 0.901 11 L HN 0.087 nan 8.230 nan 0.000 0.433 12 V N 0.038 119.941 119.914 -0.019 0.000 2.287 12 V HA -0.308 3.812 4.120 0.000 0.000 0.248 12 V C 2.665 178.773 176.094 0.023 0.000 1.053 12 V CA 1.943 64.231 62.300 -0.020 0.000 1.027 12 V CB -0.811 31.094 31.823 0.136 0.000 0.646 12 V HN 0.593 nan 8.190 nan 0.000 0.447 13 E N 1.115 121.407 120.200 0.153 0.000 2.110 13 E HA -0.190 4.160 4.350 0.000 0.000 0.193 13 E C 2.037 178.690 176.600 0.088 0.000 0.988 13 E CA 1.859 58.389 56.400 0.215 0.000 0.804 13 E CB -0.547 29.249 29.700 0.160 0.000 0.745 13 E HN 0.505 nan 8.360 nan 0.000 0.458 14 A N 0.534 123.353 122.820 -0.003 0.000 1.902 14 A HA -0.092 4.228 4.320 0.000 0.000 0.217 14 A C 2.374 179.865 177.584 -0.154 0.000 1.181 14 A CA 1.450 53.457 52.037 -0.049 0.000 0.623 14 A CB -0.750 18.225 19.000 -0.042 0.000 0.818 14 A HN 0.349 nan 8.150 nan 0.000 0.443 15 L N -2.207 118.794 121.223 -0.370 0.000 2.046 15 L HA -0.212 4.128 4.340 0.000 0.000 0.208 15 L C 2.550 179.041 176.870 -0.633 0.000 1.077 15 L CA 1.428 55.830 54.840 -0.730 0.000 0.747 15 L CB -0.705 40.442 42.059 -1.519 0.000 0.896 15 L HN 0.415 nan 8.230 nan 0.000 0.432 16 Y N -0.252 119.820 120.300 -0.380 0.000 2.102 16 Y HA -0.338 4.212 4.550 0.000 0.000 0.280 16 Y C 2.369 178.282 175.900 0.023 0.000 1.178 16 Y CA 1.910 60.046 58.100 0.059 0.000 1.146 16 Y CB -0.576 37.956 38.460 0.122 0.000 0.968 16 Y HN 0.087 nan 8.280 nan 0.000 0.504 17 L N -1.015 120.289 121.223 0.134 0.000 2.005 17 L HA -0.140 4.200 4.340 0.000 0.000 0.207 17 L C 2.214 179.110 176.870 0.043 0.000 1.072 17 L CA 1.547 56.435 54.840 0.080 0.000 0.744 17 L CB -0.919 41.168 42.059 0.046 0.000 0.895 17 L HN 0.021 nan 8.230 nan 0.000 0.433 18 V N -1.229 118.681 119.914 -0.007 0.000 2.323 18 V HA -0.269 3.852 4.120 0.000 0.000 0.244 18 V C 2.492 178.590 176.094 0.007 0.000 1.041 18 V CA 1.770 64.061 62.300 -0.014 0.000 1.025 18 V CB -0.336 31.457 31.823 -0.050 0.000 0.656 18 V HN 0.647 nan 8.190 nan 0.000 0.451 19 C N -0.382 118.921 119.300 0.005 0.000 2.464 19 C HA 0.358 4.818 4.460 0.000 0.000 0.278 19 C C 2.015 177.068 174.990 0.104 0.000 1.375 19 C CA 0.082 59.137 59.018 0.061 0.000 1.761 19 C CB -1.347 26.459 27.740 0.110 0.000 1.944 19 C HN 0.810 nan 8.230 nan 0.000 0.509 20 G N 1.126 110.002 108.800 0.126 0.000 2.634 20 G HA2 -0.305 3.655 3.960 0.000 0.000 0.309 20 G HA3 -0.305 3.655 3.960 0.000 0.000 0.309 20 G C 0.631 175.609 174.900 0.130 0.000 1.265 20 G CA 0.722 45.896 45.100 0.123 0.000 0.998 20 G HN 0.401 nan 8.290 nan 0.000 0.551 21 E N 0.584 120.838 120.200 0.091 0.000 2.482 21 E HA -0.011 4.340 4.350 0.000 0.000 0.196 21 E C 2.388 179.031 176.600 0.072 0.000 1.047 21 E CA 0.714 57.161 56.400 0.079 0.000 0.869 21 E CB 0.005 29.739 29.700 0.056 0.000 0.836 21 E HN 0.534 nan 8.360 nan 0.000 0.520 22 R N 0.715 121.264 120.500 0.081 0.000 2.096 22 R HA -0.081 4.259 4.340 0.000 0.000 0.235 22 R C 0.931 177.284 176.300 0.089 0.000 1.127 22 R CA 1.178 57.324 56.100 0.076 0.000 0.968 22 R CB -0.128 30.219 30.300 0.078 0.000 0.861 22 R HN 0.189 nan 8.270 nan 0.000 0.440 23 G N -1.062 107.816 108.800 0.130 0.000 2.796 23 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 23 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 23 G C -0.452 174.580 174.900 0.221 0.000 1.381 23 G CA -0.103 45.062 45.100 0.108 0.000 0.867 23 G HN 0.602 nan 8.290 nan 0.000 0.552 24 F N -3.239 116.686 119.950 -0.041 0.000 2.725 24 F HA 0.717 5.244 4.527 0.000 0.000 0.309 24 F C -0.532 175.281 175.800 0.022 0.000 1.132 24 F CA -1.596 56.396 58.000 -0.013 0.000 0.957 24 F CB 0.414 39.376 39.000 -0.064 0.000 1.286 24 F HN 0.909 nan 8.300 nan 0.000 0.440 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 28 P CB 0.000 31.655 31.700 -0.074 0.000 0.726