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 1dng_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAPAYEEAAE ELAKS 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 Q HA 0.000 4.371 4.340 0.052 0.000 0.214 1 Q C 0.000 176.065 176.000 0.109 0.000 1.003 1 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 A N 1.613 124.527 122.820 0.157 0.000 2.763 2 A HA 0.346 5.043 4.320 0.629 0.000 0.325 2 A C -2.267 175.458 177.584 0.235 0.000 1.209 2 A CA -1.252 50.986 52.037 0.335 0.000 0.764 2 A CB 0.319 19.454 19.000 0.225 0.000 1.120 2 A HN 0.203 8.416 8.150 0.105 0.000 0.463 3 P HA 0.050 4.521 4.420 0.085 0.000 0.238 3 P C -0.793 176.599 177.300 0.153 0.000 1.794 3 P CA -0.555 62.617 63.100 0.119 0.000 1.088 3 P CB -1.542 30.186 31.700 0.046 0.000 1.923 4 A N 0.224 123.120 122.820 0.127 0.000 2.790 4 A HA -0.391 4.148 4.320 0.051 -0.189 0.277 4 A C -0.751 176.907 177.584 0.124 0.000 1.435 4 A CA 1.376 53.465 52.037 0.088 0.000 0.877 4 A CB -1.958 17.080 19.000 0.063 0.000 1.007 4 A HN -0.097 8.086 8.150 0.108 0.031 0.613 5 Y N -3.775 116.525 120.300 -0.000 0.000 2.558 5 Y HA -0.113 4.437 4.550 -0.000 0.000 0.273 5 Y C 0.016 175.916 175.900 -0.000 0.000 1.100 5 Y CA 1.197 59.297 58.100 -0.000 0.000 1.276 5 Y CB 0.591 39.051 38.460 -0.000 0.000 1.196 5 Y HN -0.363 8.087 8.280 0.367 0.050 0.527 6 E N 0.134 119.847 120.200 -0.812 0.000 2.150 6 E HA -0.355 3.318 4.350 -1.129 0.000 0.193 6 E C 1.530 177.925 176.600 -0.342 0.000 0.985 6 E CA 3.112 59.053 56.400 -0.765 0.000 0.814 6 E CB -1.551 27.906 29.700 -0.406 0.000 0.752 6 E HN 0.623 8.803 8.360 -0.299 0.000 0.466 7 E N -2.320 117.763 120.200 -0.195 0.000 2.107 7 E HA -0.254 4.177 4.350 -0.100 -0.141 0.191 7 E C 1.586 178.128 176.600 -0.097 0.000 0.982 7 E CA 2.162 58.498 56.400 -0.108 0.000 0.809 7 E CB -0.491 29.175 29.700 -0.057 0.000 0.756 7 E HN 0.215 8.460 8.360 -0.161 0.018 0.459 8 A N -0.878 121.884 122.820 -0.097 0.000 2.014 8 A HA -0.133 4.164 4.320 -0.038 0.000 0.218 8 A C 1.832 179.370 177.584 -0.077 0.000 1.163 8 A CA 2.176 54.178 52.037 -0.058 0.000 0.652 8 A CB -1.077 17.913 19.000 -0.017 0.000 0.808 8 A HN -0.014 7.984 8.150 -0.109 0.087 0.449 9 A N -1.745 120.988 122.820 -0.146 0.000 1.908 9 A HA -0.336 3.936 4.320 -0.079 0.000 0.218 9 A C 2.032 179.566 177.584 -0.083 0.000 1.181 9 A CA 3.415 55.376 52.037 -0.125 0.000 0.627 9 A CB -0.817 18.049 19.000 -0.223 0.000 0.818 9 A HN -0.167 7.715 8.150 -0.229 0.131 0.445 10 E N -1.834 118.314 120.200 -0.087 0.000 2.107 10 E HA -0.317 4.002 4.350 -0.051 0.000 0.191 10 E C 2.504 179.080 176.600 -0.040 0.000 0.982 10 E CA 3.043 59.408 56.400 -0.057 0.000 0.809 10 E CB -0.199 29.466 29.700 -0.058 0.000 0.756 10 E HN -0.317 7.970 8.360 -0.111 0.007 0.459 11 E N 0.660 120.836 120.200 -0.039 0.000 2.152 11 E HA -0.211 4.126 4.350 -0.022 0.000 0.192 11 E C 2.258 178.847 176.600 -0.019 0.000 0.983 11 E CA 2.631 59.016 56.400 -0.025 0.000 0.818 11 E CB -0.276 29.411 29.700 -0.023 0.000 0.758 11 E HN -0.721 7.523 8.360 -0.050 0.086 0.467 12 L N -1.469 119.741 121.223 -0.021 0.000 2.017 12 L HA -0.346 3.990 4.340 -0.007 0.000 0.208 12 L C 2.414 179.277 176.870 -0.011 0.000 1.073 12 L CA 2.981 57.814 54.840 -0.012 0.000 0.745 12 L CB -0.062 41.991 42.059 -0.010 0.000 0.894 12 L HN 0.380 8.473 8.230 -0.030 0.119 0.432 13 A N -3.461 119.349 122.820 -0.016 0.000 1.968 13 A HA -0.166 4.149 4.320 -0.009 0.000 0.217 13 A C 1.111 178.688 177.584 -0.012 0.000 1.169 13 A CA 2.230 54.259 52.037 -0.013 0.000 0.638 13 A CB -0.157 18.833 19.000 -0.017 0.000 0.812 13 A HN -0.575 7.562 8.150 -0.023 0.000 0.446 14 K N -0.779 119.612 120.400 -0.015 0.000 2.997 14 K HA 0.092 4.405 4.320 -0.011 0.000 0.249 14 K C -1.624 174.970 176.600 -0.010 0.000 1.284 14 K CA -0.900 55.380 56.287 -0.012 0.000 1.245 14 K CB -1.207 31.284 32.500 -0.015 0.000 1.670 14 K HN -0.272 7.869 8.250 -0.018 0.098 0.385 15 S N 0.000 115.695 115.700 -0.008 0.000 2.498 15 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 15 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 15 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 15 S HN 0.000 8.237 8.310 -0.007 0.069 0.517