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 1w8p_1_L DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFYFTP 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.846 175.800 0.077 0.000 0.967 1 F CA 0.000 58.031 58.000 0.051 0.000 1.383 1 F CB 0.000 39.025 39.000 0.041 0.000 1.145 2 V N 0.897 120.957 119.914 0.244 0.000 2.332 2 V HA -0.302 3.800 4.120 -0.030 0.000 0.248 2 V C 1.895 178.100 176.094 0.186 0.000 1.055 2 V CA 2.359 64.765 62.300 0.177 0.000 1.038 2 V CB -0.628 31.260 31.823 0.109 0.000 0.651 2 V HN 0.327 nan 8.190 nan 0.000 0.450 3 N N -0.033 118.762 118.700 0.158 0.000 2.084 3 N HA -0.184 4.538 4.740 -0.030 0.000 0.190 3 N C 1.947 177.540 175.510 0.138 0.000 1.030 3 N CA 1.502 54.629 53.050 0.128 0.000 0.849 3 N CB -0.433 38.113 38.487 0.098 0.000 1.012 3 N HN 0.560 nan 8.380 nan 0.000 0.423 4 Q N -0.199 119.699 119.800 0.163 0.000 2.077 4 Q HA -0.225 4.097 4.340 -0.030 0.000 0.206 4 Q C 2.039 178.115 176.000 0.126 0.000 0.989 4 Q CA 1.484 57.372 55.803 0.141 0.000 0.853 4 Q CB -0.181 28.654 28.738 0.162 0.000 0.907 4 Q HN 0.547 nan 8.270 nan 0.000 0.418 5 H N 0.188 119.300 119.070 0.071 0.000 2.321 5 H HA -0.117 4.423 4.556 -0.028 0.000 0.300 5 H C 2.005 177.374 175.328 0.068 0.000 1.087 5 H CA 1.538 57.617 56.048 0.051 0.000 1.319 5 H CB -0.030 29.754 29.762 0.037 0.000 1.379 5 H HN 0.248 nan 8.280 nan 0.000 0.501 6 L N -0.351 120.972 121.223 0.166 0.000 2.093 6 L HA -0.175 4.147 4.340 -0.030 0.000 0.208 6 L C 3.272 180.245 176.870 0.172 0.000 1.085 6 L CA 0.944 55.877 54.840 0.155 0.000 0.755 6 L CB -0.572 41.596 42.059 0.182 0.000 0.904 6 L HN 0.368 nan 8.230 nan 0.000 0.435 7 C N 0.692 120.069 119.300 0.128 0.000 2.432 7 C HA -0.109 4.333 4.460 -0.030 0.000 0.277 7 C C 2.920 177.960 174.990 0.082 0.000 1.249 7 C CA 1.025 60.113 59.018 0.116 0.000 1.725 7 C CB -1.236 26.553 27.740 0.081 0.000 2.028 7 C HN 0.642 nan 8.230 nan 0.000 0.477 8 G N -0.591 108.228 108.800 0.032 0.000 2.442 8 G HA2 -0.257 3.686 3.960 -0.030 0.000 0.219 8 G HA3 -0.257 3.686 3.960 -0.030 0.000 0.219 8 G C 1.938 176.763 174.900 -0.125 0.000 1.141 8 G CA 1.320 46.435 45.100 0.025 0.000 0.763 8 G HN 0.620 nan 8.290 nan 0.000 0.554 9 S N -0.324 115.269 115.700 -0.179 0.000 2.356 9 S HA -0.136 4.316 4.470 -0.030 0.000 0.223 9 S C 2.178 176.603 174.600 -0.291 0.000 1.032 9 S CA 1.356 59.399 58.200 -0.261 0.000 1.005 9 S CB -0.479 62.563 63.200 -0.263 0.000 0.867 9 S HN 0.589 nan 8.310 nan 0.000 0.449 10 H N 0.805 119.817 119.070 -0.098 0.000 2.389 10 H HA 0.040 4.593 4.556 -0.004 0.000 0.299 10 H C 2.234 177.499 175.328 -0.106 0.000 1.081 10 H CA 1.479 57.479 56.048 -0.081 0.000 1.345 10 H CB -0.373 29.361 29.762 -0.046 0.000 1.393 10 H HN 0.367 nan 8.280 nan 0.000 0.520 11 L N 0.162 121.377 121.223 -0.013 0.000 2.046 11 L HA -0.153 4.169 4.340 -0.030 0.000 0.208 11 L C 2.676 179.403 176.870 -0.238 0.000 1.077 11 L CA 0.683 55.479 54.840 -0.074 0.000 0.747 11 L CB -0.321 41.742 42.059 0.006 0.000 0.896 11 L HN 0.052 nan 8.230 nan 0.000 0.432 12 V N -0.213 119.482 119.914 -0.366 0.000 2.407 12 V HA -0.265 3.837 4.120 -0.030 0.000 0.248 12 V C 2.469 178.372 176.094 -0.318 0.000 1.055 12 V CA 1.868 63.866 62.300 -0.503 0.000 1.049 12 V CB -0.388 31.089 31.823 -0.577 0.000 0.662 12 V HN 0.453 nan 8.190 nan 0.000 0.455 13 E N 0.945 121.020 120.200 -0.209 0.000 2.072 13 E HA -0.153 4.180 4.350 -0.030 0.000 0.191 13 E C 2.102 178.669 176.600 -0.055 0.000 0.985 13 E CA 1.654 57.991 56.400 -0.105 0.000 0.801 13 E CB -0.418 29.221 29.700 -0.101 0.000 0.750 13 E HN 0.506 nan 8.360 nan 0.000 0.452 14 A N 0.400 123.162 122.820 -0.096 0.000 1.898 14 A HA -0.061 4.241 4.320 -0.030 0.000 0.216 14 A C 2.293 179.786 177.584 -0.151 0.000 1.181 14 A CA 1.207 53.197 52.037 -0.080 0.000 0.620 14 A CB -0.688 18.279 19.000 -0.055 0.000 0.819 14 A HN 0.332 nan 8.150 nan 0.000 0.442 15 L N -2.003 119.033 121.223 -0.312 0.000 2.012 15 L HA -0.233 4.089 4.340 -0.030 0.000 0.210 15 L C 2.566 179.178 176.870 -0.431 0.000 1.073 15 L CA 1.953 56.477 54.840 -0.526 0.000 0.748 15 L CB -0.745 40.667 42.059 -1.078 0.000 0.891 15 L HN 0.571 nan 8.230 nan 0.000 0.431 16 Y N 0.637 120.663 120.300 -0.456 0.000 2.081 16 Y HA -0.329 4.201 4.550 -0.035 0.000 0.280 16 Y C 2.287 178.177 175.900 -0.018 0.000 1.163 16 Y CA 1.790 59.867 58.100 -0.039 0.000 1.135 16 Y CB -0.275 38.197 38.460 0.021 0.000 0.970 16 Y HN -0.032 nan 8.280 nan 0.000 0.498 17 L N -0.448 120.738 121.223 -0.060 0.000 2.017 17 L HA -0.187 4.136 4.340 -0.030 0.000 0.208 17 L C 2.770 179.563 176.870 -0.128 0.000 1.073 17 L CA 2.025 56.797 54.840 -0.113 0.000 0.745 17 L CB -1.542 40.507 42.059 -0.018 0.000 0.894 17 L HN 0.384 nan 8.230 nan 0.000 0.432 18 V N -4.674 115.182 119.914 -0.098 0.000 2.488 18 V HA -0.165 3.937 4.120 -0.030 0.000 0.246 18 V C 2.162 178.221 176.094 -0.059 0.000 1.046 18 V CA 1.411 63.668 62.300 -0.072 0.000 1.053 18 V CB -1.026 30.762 31.823 -0.057 0.000 0.679 18 V HN 0.470 nan 8.190 nan 0.000 0.458 19 C N 0.952 120.223 119.300 -0.049 0.000 2.495 19 C HA 0.451 4.893 4.460 -0.030 0.000 0.275 19 C C 2.402 177.382 174.990 -0.017 0.000 1.392 19 C CA 0.204 59.232 59.018 0.017 0.000 1.766 19 C CB -1.337 26.493 27.740 0.150 0.000 1.933 19 C HN 0.974 nan 8.230 nan 0.000 0.519 20 G N 1.301 110.033 108.800 -0.114 0.000 2.698 20 G HA2 -0.419 3.523 3.960 -0.030 0.000 0.337 20 G HA3 -0.419 3.523 3.960 -0.030 0.000 0.337 20 G C 0.835 175.685 174.900 -0.085 0.000 1.286 20 G CA 1.184 46.183 45.100 -0.169 0.000 1.000 20 G HN 0.488 nan 8.290 nan 0.000 0.547 21 E N 0.292 120.460 120.200 -0.054 0.000 2.118 21 E HA -0.131 4.201 4.350 -0.030 0.000 0.195 21 E C 2.811 179.410 176.600 -0.002 0.000 0.992 21 E CA 1.245 57.631 56.400 -0.024 0.000 0.804 21 E CB -0.123 29.566 29.700 -0.019 0.000 0.741 21 E HN 0.508 nan 8.360 nan 0.000 0.458 22 R N 0.024 120.529 120.500 0.008 0.000 2.193 22 R HA -0.019 4.303 4.340 -0.030 0.000 0.229 22 R C 1.174 177.497 176.300 0.037 0.000 1.110 22 R CA 0.468 56.582 56.100 0.024 0.000 0.988 22 R CB -0.288 30.032 30.300 0.033 0.000 0.871 22 R HN 0.208 nan 8.270 nan 0.000 0.458 23 G N 0.537 109.376 108.800 0.065 0.000 2.741 23 G HA2 -0.252 3.691 3.960 -0.030 0.000 0.222 23 G HA3 -0.252 3.691 3.960 -0.030 0.000 0.222 23 G C -0.330 174.683 174.900 0.188 0.000 1.364 23 G CA -0.102 45.023 45.100 0.043 0.000 0.866 23 G HN 0.348 nan 8.290 nan 0.000 0.555 24 F N -4.561 115.420 119.950 0.053 0.000 2.741 24 F HA 0.731 5.248 4.527 -0.017 0.000 0.313 24 F C -0.163 175.690 175.800 0.088 0.000 1.153 24 F CA -1.486 56.553 58.000 0.066 0.000 0.931 24 F CB 0.372 39.417 39.000 0.074 0.000 1.335 24 F HN 1.791 nan 8.300 nan 0.000 0.460 25 Y N 0.382 120.893 120.300 0.351 0.000 2.341 25 Y HA 0.780 5.312 4.550 -0.030 0.000 0.340 25 Y C -2.140 174.005 175.900 0.409 0.000 0.997 25 Y CA -1.535 56.712 58.100 0.245 0.000 1.149 25 Y CB 1.058 39.603 38.460 0.141 0.000 1.171 25 Y HN 0.789 nan 8.280 nan 0.000 0.494 26 F N 3.807 123.858 119.950 0.169 0.000 2.579 26 F HA 0.616 5.124 4.527 -0.033 0.000 0.325 26 F C -0.378 175.467 175.800 0.075 0.000 1.162 26 F CA -0.833 57.267 58.000 0.167 0.000 0.946 26 F CB 2.357 41.527 39.000 0.283 0.000 1.211 26 F HN 0.684 nan 8.300 nan 0.000 0.447 27 T N 7.216 121.434 114.554 -0.560 0.000 3.483 27 T HA 0.594 4.926 4.350 -0.030 0.000 0.329 27 T C -2.737 171.644 174.700 -0.531 0.000 1.014 27 T CA -0.712 61.115 62.100 -0.456 0.000 1.056 27 T CB 0.802 69.567 68.868 -0.172 0.000 1.090 27 T HN 0.579 nan 8.240 nan 0.000 0.460 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.894 63.100 -0.343 0.000 0.800 28 P CB 0.000 31.519 31.700 -0.302 0.000 0.726