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 1k2n_1_P DATA FIRST_RESID 599 DATA SEQUENCE EVELXQELP 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 599 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 599 E C 0.000 176.600 176.600 -0.000 0.000 1.382 599 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 599 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 600 V N 4.863 124.777 119.914 -0.000 0.000 2.320 600 V HA 0.187 4.307 4.120 -0.000 0.000 0.257 600 V C -1.104 174.990 176.094 -0.000 0.000 0.996 600 V CA 0.069 62.369 62.300 -0.000 0.000 0.928 600 V CB 0.153 31.976 31.823 -0.000 0.000 1.169 600 V HN 0.450 8.640 8.190 -0.000 0.000 0.475 601 E N 6.180 126.380 120.200 -0.000 0.000 2.261 601 E HA 0.242 4.592 4.350 -0.000 0.000 0.239 601 E C -1.633 174.967 176.600 -0.000 0.000 0.991 601 E CA -0.191 56.209 56.400 -0.000 0.000 0.847 601 E CB -0.287 29.413 29.700 -0.000 0.000 1.223 601 E HN 0.060 8.615 8.360 -0.000 -0.195 0.446 605 E N 1.638 121.838 120.200 -0.000 0.000 2.366 605 E HA 0.011 4.361 4.350 -0.000 0.000 0.266 605 E C -0.254 176.346 176.600 -0.000 0.000 1.015 605 E CA -0.004 56.396 56.400 -0.000 0.000 0.906 605 E CB 0.546 30.247 29.700 -0.000 0.000 0.979 605 E HN -0.008 8.352 8.360 -0.000 0.000 0.443 606 L N 4.470 125.693 121.223 -0.000 0.000 2.467 606 L HA 0.133 4.473 4.340 -0.000 0.000 0.270 606 L C -0.060 176.810 176.870 -0.000 0.000 1.205 606 L CA -1.242 53.598 54.840 -0.000 0.000 0.828 606 L CB -0.499 41.560 42.059 -0.000 0.000 1.101 606 L HN 0.149 8.379 8.230 -0.000 0.000 0.479 607 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 607 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 607 P CB 0.000 31.700 31.700 -0.000 0.000 0.726