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 3eqy_1_C DATA FIRST_RESID 1 DATA SEQUENCE TSFAEYWNLL SP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.643 174.700 -0.095 0.000 1.109 1 T CA 0.000 61.973 62.100 -0.212 0.000 1.349 1 T CB 0.000 68.517 68.868 -0.585 0.000 0.612 2 S N 2.018 117.673 115.700 -0.075 0.000 2.632 2 S HA 0.590 5.062 4.470 0.003 0.000 0.267 2 S C 1.192 175.906 174.600 0.190 0.000 1.276 2 S CA -0.774 57.477 58.200 0.086 0.000 0.998 2 S CB 0.511 63.752 63.200 0.068 0.000 0.953 2 S HN 0.623 nan 8.310 nan 0.000 0.547 3 F N 2.048 122.118 119.950 0.200 0.000 2.091 3 F HA -0.140 4.388 4.527 0.001 0.000 0.299 3 F C 2.419 178.361 175.800 0.237 0.000 1.103 3 F CA 2.113 60.265 58.000 0.253 0.000 1.228 3 F CB -1.088 37.979 39.000 0.111 0.000 0.984 3 F HN 0.748 nan 8.300 nan 0.000 0.477 4 A N -0.115 122.722 122.820 0.030 0.000 1.940 4 A HA -0.223 4.099 4.320 0.003 0.000 0.219 4 A C 2.112 179.657 177.584 -0.065 0.000 1.176 4 A CA 1.967 53.973 52.037 -0.052 0.000 0.631 4 A CB -0.896 18.150 19.000 0.077 0.000 0.814 4 A HN 0.624 nan 8.150 nan 0.000 0.446 5 E N -1.608 118.546 120.200 -0.078 0.000 2.107 5 E HA -0.158 4.194 4.350 0.003 0.000 0.191 5 E C 1.778 178.292 176.600 -0.143 0.000 0.982 5 E CA 1.213 57.537 56.400 -0.127 0.000 0.809 5 E CB -0.268 29.317 29.700 -0.191 0.000 0.756 5 E HN 0.774 nan 8.360 nan 0.000 0.459 6 Y N -0.078 120.166 120.300 -0.093 0.000 2.200 6 Y HA -0.218 4.335 4.550 0.006 0.000 0.290 6 Y C 2.080 177.905 175.900 -0.126 0.000 1.137 6 Y CA 1.061 59.108 58.100 -0.089 0.000 1.163 6 Y CB -0.442 37.986 38.460 -0.052 0.000 0.988 6 Y HN 0.279 nan 8.280 nan 0.000 0.518 7 W N 1.042 122.151 121.300 -0.318 0.000 2.402 7 W HA -0.244 4.415 4.660 -0.001 0.000 0.286 7 W C 1.612 178.027 176.519 -0.172 0.000 1.221 7 W CA 1.746 58.875 57.345 -0.361 0.000 1.257 7 W CB -0.375 28.651 29.460 -0.724 0.000 1.120 7 W HN 0.169 nan 8.180 nan 0.000 0.551 8 N N 0.781 119.461 118.700 -0.033 0.000 2.381 8 N HA -0.144 4.598 4.740 0.003 0.000 0.182 8 N C 1.779 177.218 175.510 -0.119 0.000 1.025 8 N CA 1.076 54.086 53.050 -0.067 0.000 0.888 8 N CB -0.595 37.881 38.487 -0.019 0.000 0.965 8 N HN 0.153 nan 8.380 nan 0.000 0.438 9 L N -0.071 121.083 121.223 -0.114 0.000 2.478 9 L HA 0.065 4.406 4.340 0.003 0.000 0.223 9 L C 0.425 177.206 176.870 -0.149 0.000 1.140 9 L CA 0.019 54.799 54.840 -0.100 0.000 0.842 9 L CB -0.274 41.756 42.059 -0.049 0.000 0.953 9 L HN 0.153 nan 8.230 nan 0.000 0.452 10 L N 0.188 121.253 121.223 -0.263 0.000 2.461 10 L HA 0.064 4.406 4.340 0.003 0.000 0.272 10 L C 0.474 177.205 176.870 -0.232 0.000 1.197 10 L CA 0.189 54.844 54.840 -0.309 0.000 0.836 10 L CB 0.728 42.439 42.059 -0.579 0.000 1.105 10 L HN 0.151 nan 8.230 nan 0.000 0.477 11 S N 0.466 116.061 115.700 -0.174 0.000 2.606 11 S HA 0.340 4.812 4.470 0.003 0.000 0.156 11 S C -1.442 173.098 174.600 -0.099 0.000 1.308 11 S CA -1.067 57.062 58.200 -0.120 0.000 1.228 11 S CB -0.273 62.875 63.200 -0.086 0.000 1.568 11 S HN 0.626 nan 8.310 nan 0.000 0.397 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 12 P CB 0.000 31.653 31.700 -0.078 0.000 0.726