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 2v1r_1_Q DATA FIRST_RESID 3 DATA SEQUENCE EAMPPTLP 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 3 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 3 E C 0.000 176.600 176.600 -0.000 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 A N 1.487 124.307 122.820 -0.000 0.000 2.498 4 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 4 A C -1.030 176.554 177.584 -0.000 0.000 1.075 4 A CA -0.504 51.533 52.037 -0.000 0.000 0.714 4 A CB 1.946 20.945 19.000 -0.000 0.000 1.299 4 A HN 0.086 8.236 8.150 -0.000 0.000 0.407 5 M N 2.956 122.556 119.600 -0.000 0.000 2.457 5 M HA 0.426 4.906 4.480 -0.000 0.000 0.186 5 M C -3.151 173.149 176.300 -0.000 0.000 0.962 5 M CA -0.622 54.678 55.300 -0.000 0.000 0.909 5 M CB 1.269 33.869 32.600 -0.000 0.000 2.798 5 M HN 0.764 9.054 8.290 -0.000 0.000 0.412 6 P HA 0.872 5.292 4.420 -0.000 0.000 0.298 6 P C -3.084 174.216 177.300 -0.000 0.000 1.136 6 P CA -0.366 62.734 63.100 -0.000 0.000 1.205 6 P CB 1.335 33.035 31.700 -0.000 0.000 1.620 7 P HA 0.356 4.776 4.420 -0.000 0.000 0.282 7 P C -0.796 176.504 177.300 -0.000 0.000 1.273 7 P CA 0.181 63.281 63.100 -0.000 0.000 0.768 7 P CB -0.134 31.566 31.700 -0.000 0.000 1.989 8 T N 1.760 116.314 114.554 -0.000 0.000 2.749 8 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 8 T C 0.130 174.830 174.700 -0.000 0.000 0.970 8 T CA -0.358 61.742 62.100 -0.000 0.000 0.980 8 T CB -0.135 68.733 68.868 -0.000 0.000 0.924 8 T HN 0.096 8.336 8.240 -0.000 0.000 0.456 9 L N 6.402 127.625 121.223 -0.000 0.000 2.395 9 L HA 0.222 4.562 4.340 -0.000 0.000 0.268 9 L C -1.267 175.603 176.870 -0.000 0.000 1.223 9 L CA -1.569 53.271 54.840 -0.000 0.000 1.093 9 L CB -0.728 41.331 42.059 -0.000 0.000 1.349 9 L HN 0.474 8.704 8.230 -0.000 0.000 0.427 10 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 10 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 10 P CB 0.000 31.700 31.700 -0.000 0.000 0.726