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 1kc2_1_B DATA FIRST_RESID 302 DATA SEQUENCE PQXEEIPI 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 302 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 302 P C 0.000 177.300 177.300 -0.000 0.000 1.155 302 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 302 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 306 E N 2.199 122.399 120.200 -0.000 0.000 2.212 306 E HA 0.432 4.782 4.350 -0.000 0.000 0.268 306 E C -0.083 176.517 176.600 -0.000 0.000 0.902 306 E CA -0.751 55.649 56.400 -0.000 0.000 0.779 306 E CB 1.867 31.567 29.700 -0.000 0.000 1.172 306 E HN 0.482 8.842 8.360 -0.000 0.000 0.409 307 I N 4.483 125.053 120.570 -0.000 0.000 2.533 307 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 307 I C -1.577 174.540 176.117 -0.000 0.000 1.109 307 I CA -1.353 59.947 61.300 -0.000 0.000 1.412 307 I CB 0.312 38.312 38.000 -0.000 0.000 1.396 307 I HN 0.135 8.345 8.210 -0.000 0.000 0.543 308 P HA 0.106 4.526 4.420 -0.000 0.000 0.265 308 P C -0.189 177.111 177.300 -0.000 0.000 1.187 308 P CA 0.237 63.337 63.100 -0.000 0.000 0.766 308 P CB 0.817 32.517 31.700 -0.000 0.000 0.820 309 I N 0.000 120.570 120.570 -0.000 0.000 2.984 309 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 309 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 309 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 309 I HN 0.000 8.210 8.210 -0.000 0.000 0.494