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 1ad8_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.253 176.300 -0.079 0.000 2.045 55 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 55 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 56 F N 2.037 121.987 119.950 -0.000 0.000 2.389 56 F HA 0.319 4.846 4.527 -0.000 0.000 0.337 56 F C 1.378 177.178 175.800 -0.000 0.000 1.112 56 F CA -0.306 57.694 58.000 -0.000 0.000 1.192 56 F CB 0.934 39.934 39.000 -0.000 0.000 1.185 56 F HN -0.107 nan 8.300 nan 0.000 0.552 57 E N 2.060 122.351 120.200 0.151 0.000 2.331 57 E HA 0.031 4.364 4.350 -0.027 0.000 0.272 57 E C -0.302 176.359 176.600 0.103 0.000 1.036 57 E CA -0.696 55.758 56.400 0.090 0.000 0.864 57 E CB 0.664 30.395 29.700 0.051 0.000 1.035 57 E HN 0.453 nan 8.360 nan 0.000 0.408 58 E N 2.943 123.184 120.200 0.067 0.000 2.413 58 E HA 0.060 4.394 4.350 -0.027 0.000 0.263 58 E C 0.005 176.630 176.600 0.042 0.000 1.015 58 E CA 0.109 56.539 56.400 0.050 0.000 0.916 58 E CB 0.489 30.209 29.700 0.034 0.000 0.947 58 E HN 0.427 nan 8.360 nan 0.000 0.440 59 I N 0.496 121.086 120.570 0.033 0.000 2.577 59 I HA 0.494 4.648 4.170 -0.027 0.000 0.305 59 I C -2.130 173.997 176.117 0.015 0.000 0.986 59 I CA -2.429 58.886 61.300 0.025 0.000 1.189 59 I CB 1.472 39.485 38.000 0.021 0.000 1.355 59 I HN 0.184 nan 8.210 nan 0.000 0.476 60 P HA 0.050 nan 4.420 nan 0.000 0.265 60 P C 0.075 177.378 177.300 0.005 0.000 1.193 60 P CA 0.164 63.270 63.100 0.009 0.000 0.765 60 P CB 0.717 32.422 31.700 0.008 0.000 0.823 61 E N 1.228 121.431 120.200 0.004 0.000 2.233 61 E HA -0.218 4.116 4.350 -0.027 0.000 0.199 61 E C 0.822 177.423 176.600 0.000 0.000 1.004 61 E CA 0.983 57.384 56.400 0.002 0.000 0.819 61 E CB 0.011 29.712 29.700 0.002 0.000 0.738 61 E HN 0.692 nan 8.360 nan 0.000 0.478 64 L N 0.000 121.220 121.223 -0.006 0.000 2.949 64 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 64 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 64 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502