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 1jc8_1_A DATA FIRST_RESID 2 DATA SEQUENCE IWGDSGKLIX TTA 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 I HA 0.000 4.209 4.170 0.066 0.000 0.288 2 I C 0.000 176.205 176.117 0.147 0.000 1.063 2 I CA 0.000 61.359 61.300 0.098 0.000 1.566 2 I CB 0.000 38.057 38.000 0.094 0.000 1.214 3 W N 4.428 125.728 121.300 -0.000 0.000 2.444 3 W HA -0.064 4.596 4.660 -0.000 0.000 0.308 3 W C 1.174 177.693 176.519 -0.000 0.000 1.183 3 W CA 1.045 58.390 57.345 -0.000 0.000 1.340 3 W CB 0.839 30.299 29.460 -0.000 0.000 1.138 3 W HN -0.027 8.335 8.180 0.303 0.000 0.510 4 G N 0.218 108.953 108.800 -0.109 0.000 4.269 4 G HA2 -0.373 3.518 3.960 -0.116 0.000 0.290 4 G HA3 -0.373 3.417 3.960 -0.284 0.000 0.290 4 G C -1.227 173.369 174.900 -0.507 0.000 1.570 4 G CA -0.006 44.933 45.100 -0.267 0.000 1.072 4 G HN -0.047 8.320 8.290 0.130 0.000 0.681 5 D N -0.026 119.849 120.400 -0.875 0.000 2.626 5 D HA 0.297 4.400 4.640 -0.894 0.000 0.278 5 D C -0.592 175.053 176.300 -1.091 0.000 1.211 5 D CA -1.495 51.976 54.000 -0.880 0.000 0.903 5 D CB 2.066 42.646 40.800 -0.367 0.000 1.408 5 D HN -0.447 7.411 8.370 -0.853 0.000 0.454 6 S N -0.077 115.310 115.700 -0.522 0.000 2.336 6 S HA -0.036 4.420 4.470 -0.023 0.000 0.216 6 S C 0.999 175.542 174.600 -0.095 0.000 1.032 6 S CA 1.355 59.488 58.200 -0.111 0.000 0.973 6 S CB 1.084 64.395 63.200 0.184 0.000 0.888 6 S HN 0.213 8.342 8.310 -0.301 0.000 0.455 7 G N 0.869 109.621 108.800 -0.079 0.000 2.756 7 G HA2 -0.177 3.746 3.960 -0.062 0.000 0.272 7 G HA3 -0.177 3.741 3.960 -0.070 0.000 0.272 7 G C -1.071 173.820 174.900 -0.016 0.000 1.128 7 G CA 0.272 45.338 45.100 -0.056 0.000 1.145 7 G HN 0.149 8.488 8.290 -0.076 -0.094 0.545 8 K N -0.861 119.537 120.400 -0.003 0.000 3.060 8 K HA 0.181 4.504 4.320 0.004 0.000 0.250 8 K C -0.603 176.002 176.600 0.008 0.000 2.263 8 K CA -0.316 55.977 56.287 0.009 0.000 1.402 8 K CB 0.577 33.092 32.500 0.025 0.000 2.541 8 K HN -0.057 8.188 8.250 -0.008 0.000 0.469 9 L N -0.658 120.574 121.223 0.014 0.000 3.358 9 L HA 0.164 4.508 4.340 0.007 0.000 0.169 9 L C 0.008 176.887 176.870 0.015 0.000 1.158 9 L CA 0.772 55.620 54.840 0.013 0.000 0.861 9 L CB 0.549 42.617 42.059 0.015 0.000 1.597 9 L HN -0.397 7.847 8.230 0.023 0.000 0.580 13 T N 4.544 119.284 114.554 0.309 0.000 3.133 13 T HA 0.202 4.606 4.350 0.090 0.000 0.368 13 T C -1.405 173.408 174.700 0.188 0.000 1.190 13 T CA 0.036 62.248 62.100 0.187 0.000 1.282 13 T CB 0.599 69.558 68.868 0.151 0.000 1.042 13 T HN -0.300 8.248 8.240 0.513 0.000 0.536 14 A N 0.000 122.747 122.820 -0.121 0.000 0.000 14 A HA 0.000 3.990 4.320 -0.551 0.000 0.000 14 A CA 0.000 51.757 52.037 -0.467 0.000 0.000 14 A CB 0.000 18.480 19.000 -0.867 0.000 0.000 14 A HN 0.000 8.087 8.150 -0.105 0.000 0.000