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 1eoj_1_B DATA FIRST_RESID 2 DATA SEQUENCE RXXXDYEPIP EEA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.303 30.300 0.004 0.000 0.687 7 Y N 2.786 123.086 120.300 -0.000 0.000 2.511 7 Y HA 0.217 4.767 4.550 -0.000 0.000 0.332 7 Y C 1.185 177.085 175.900 -0.000 0.000 1.177 7 Y CA 0.215 58.315 58.100 -0.000 0.000 1.422 7 Y CB 0.342 38.802 38.460 -0.000 0.000 1.271 7 Y HN -0.118 nan 8.280 nan 0.000 0.550 8 E N 4.962 125.224 120.200 0.104 0.000 2.316 8 E HA 0.205 4.554 4.350 -0.001 0.000 0.275 8 E C -2.344 174.304 176.600 0.079 0.000 1.029 8 E CA -1.930 54.508 56.400 0.064 0.000 0.871 8 E CB 0.462 30.186 29.700 0.040 0.000 1.022 8 E HN 0.388 nan 8.360 nan 0.000 0.418 9 P HA -0.009 nan 4.420 nan 0.000 0.264 9 P C -0.734 176.589 177.300 0.037 0.000 1.183 9 P CA 0.390 63.517 63.100 0.045 0.000 0.763 9 P CB 0.350 32.069 31.700 0.030 0.000 0.807 10 I N 5.036 125.625 120.570 0.031 0.000 2.371 10 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 10 I C -1.559 174.568 176.117 0.015 0.000 1.028 10 I CA -1.833 59.480 61.300 0.022 0.000 1.345 10 I CB 0.518 38.526 38.000 0.015 0.000 1.407 10 I HN 0.294 nan 8.210 nan 0.000 0.501 11 P HA 0.082 nan 4.420 nan 0.000 0.272 11 P C -0.723 176.581 177.300 0.007 0.000 1.240 11 P CA -0.453 62.653 63.100 0.010 0.000 0.791 11 P CB 0.394 32.099 31.700 0.010 0.000 0.978 12 E N 0.685 120.888 120.200 0.006 0.000 2.323 12 E HA 0.020 4.370 4.350 -0.001 0.000 0.313 12 E C -0.293 176.309 176.600 0.003 0.000 1.236 12 E CA 0.415 56.817 56.400 0.004 0.000 1.333 12 E CB -0.496 29.206 29.700 0.003 0.000 1.138 12 E HN 0.320 nan 8.360 nan 0.000 0.492 13 E N 1.422 121.624 120.200 0.004 0.000 4.052 13 E HA 0.443 4.792 4.350 -0.001 0.000 0.219 13 E C -0.928 175.673 176.600 0.002 0.000 1.166 13 E CA -0.186 56.216 56.400 0.003 0.000 1.338 13 E CB 0.697 30.399 29.700 0.005 0.000 1.212 13 E HN 0.454 nan 8.360 nan 0.000 0.432 14 A N 0.000 122.821 122.820 0.001 0.000 0.000 14 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 14 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 14 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 14 A HN 0.000 nan 8.150 nan 0.000 0.000