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 1n0d_5_A DATA FIRST_RESID 2 DATA SEQUENCE cVWEGNKLHc 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 c HA 0.000 4.548 4.570 -0.037 0.000 0.325 2 c C 0.000 174.069 174.090 -0.036 0.000 1.270 2 c CA 0.000 56.299 56.329 -0.051 0.000 1.963 2 c CB 0.000 42.443 42.510 -0.111 0.000 2.134 3 V N -2.222 117.671 119.914 -0.036 0.000 2.709 3 V HA 0.585 4.753 4.120 0.080 0.000 0.308 3 V C -2.090 174.019 176.094 0.025 0.000 1.062 3 V CA -2.221 60.097 62.300 0.030 0.000 0.901 3 V CB 3.001 34.853 31.823 0.049 0.000 1.003 3 V HN 1.026 9.088 8.190 -0.037 0.106 0.425 4 W N 4.185 125.517 121.300 0.054 0.000 2.387 4 W HA 0.180 5.066 4.660 0.088 -0.174 0.310 4 W C 0.132 176.680 176.519 0.048 0.000 1.181 4 W CA -0.392 56.989 57.345 0.060 0.000 1.333 4 W CB 0.600 30.081 29.460 0.036 0.000 1.286 4 W HN 0.392 8.789 8.180 0.360 0.000 0.455 5 E N 6.449 126.826 120.200 0.294 0.000 1.998 5 E HA 0.146 4.575 4.350 0.132 0.000 0.257 5 E C 0.727 177.449 176.600 0.203 0.000 1.038 5 E CA -1.408 55.095 56.400 0.172 0.000 0.869 5 E CB -1.354 28.367 29.700 0.035 0.000 1.135 5 E HN 0.372 8.926 8.360 0.324 0.000 0.430 6 G N 8.150 117.056 108.800 0.177 0.000 5.260 6 G HA2 -0.495 3.509 3.960 0.074 0.000 0.276 6 G HA3 -0.495 3.523 3.960 0.098 0.000 0.276 6 G C 0.149 175.140 174.900 0.152 0.000 1.357 6 G CA 2.009 47.182 45.100 0.122 0.000 1.008 6 G HN 0.147 8.536 8.290 0.165 0.000 0.777 7 N N 1.171 120.000 118.700 0.215 0.000 2.143 7 N HA 0.033 4.883 4.740 0.184 0.000 0.222 7 N C -0.719 175.017 175.510 0.377 0.000 1.264 7 N CA 0.016 53.204 53.050 0.229 0.000 0.897 7 N CB 2.611 41.178 38.487 0.133 0.000 1.092 7 N HN 0.271 8.717 8.380 0.208 0.060 0.516 8 K N -0.396 120.249 120.400 0.409 0.000 2.536 8 K HA 0.200 4.654 4.320 0.223 0.000 0.269 8 K C -2.740 173.850 176.600 -0.016 0.000 0.965 8 K CA -0.447 55.960 56.287 0.200 0.000 0.860 8 K CB 3.618 36.162 32.500 0.074 0.000 1.423 8 K HN -0.715 7.771 8.250 0.393 0.000 0.438 9 L N 1.497 122.405 121.223 -0.525 0.000 2.325 9 L HA 0.340 4.442 4.340 -0.651 -0.152 0.279 9 L C -0.956 175.689 176.870 -0.376 0.000 1.054 9 L CA -0.702 53.729 54.840 -0.681 0.000 0.804 9 L CB 1.207 42.628 42.059 -1.063 0.000 1.200 9 L HN 0.188 8.115 8.230 -0.506 0.000 0.436 10 H N 3.409 122.328 119.070 -0.252 0.000 2.747 10 H HA 0.331 4.805 4.556 -0.137 0.000 0.371 10 H C -1.757 173.489 175.328 -0.138 0.000 1.161 10 H CA -0.798 55.161 56.048 -0.149 0.000 1.167 10 H CB 3.701 33.411 29.762 -0.087 0.000 1.732 10 H HN 0.757 8.897 8.280 -0.052 0.108 0.544 11 c N 0.000 118.595 118.600 -0.009 0.000 2.653 11 c HA 0.000 4.556 4.570 -0.024 0.000 0.325 11 c CA 0.000 56.314 56.329 -0.024 0.000 1.963 11 c CB 0.000 42.474 42.510 -0.060 0.000 2.134 11 c HN 0.000 8.221 8.230 -0.015 0.000 0.568