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 1ktt_1_C DATA FIRST_RESID 255 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 255 D HA 0.000 nan 4.640 nan 0.000 0.175 255 D C 0.000 176.174 176.300 -0.209 0.000 2.045 255 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 255 D CB 0.000 40.694 40.800 -0.176 0.000 0.688 256 F N 2.244 122.194 119.950 -0.000 0.000 2.404 256 F HA 0.295 4.822 4.527 -0.000 0.000 0.358 256 F C 1.324 177.124 175.800 -0.000 0.000 1.120 256 F CA -0.703 57.297 58.000 -0.000 0.000 1.144 256 F CB 1.078 40.078 39.000 -0.000 0.000 1.133 256 F HN -0.076 nan 8.300 nan 0.000 0.495 257 E N 3.472 123.759 120.200 0.144 0.000 2.467 257 E HA -0.107 4.250 4.350 0.012 0.000 0.264 257 E C 0.207 176.869 176.600 0.102 0.000 1.020 257 E CA -0.298 56.157 56.400 0.091 0.000 0.945 257 E CB 0.511 30.248 29.700 0.062 0.000 0.942 257 E HN 0.705 nan 8.360 nan 0.000 0.449 258 E N 4.301 124.540 120.200 0.065 0.000 2.442 258 E HA 0.016 4.374 4.350 0.012 0.000 0.262 258 E C -0.217 176.408 176.600 0.042 0.000 1.004 258 E CA -0.143 56.286 56.400 0.049 0.000 0.928 258 E CB 0.371 30.091 29.700 0.033 0.000 0.937 258 E HN 0.462 nan 8.360 nan 0.000 0.446 259 I N 0.893 121.482 120.570 0.031 0.000 2.562 259 I HA 0.488 4.666 4.170 0.012 0.000 0.301 259 I C -2.353 173.771 176.117 0.012 0.000 1.003 259 I CA -3.119 58.193 61.300 0.021 0.000 1.127 259 I CB 1.345 39.352 38.000 0.011 0.000 1.304 259 I HN 0.329 nan 8.210 nan 0.000 0.446 260 P HA -0.003 nan 4.420 nan 0.000 0.258 260 P C -0.002 177.299 177.300 0.003 0.000 1.172 260 P CA 0.406 63.510 63.100 0.006 0.000 0.762 260 P CB 0.374 32.077 31.700 0.005 0.000 0.764 261 E N 1.800 122.002 120.200 0.003 0.000 2.396 261 E HA -0.182 4.176 4.350 0.012 0.000 0.200 261 E C 0.823 177.422 176.600 -0.002 0.000 1.023 261 E CA 0.494 56.894 56.400 0.000 0.000 0.857 261 E CB -0.023 29.678 29.700 0.002 0.000 0.775 261 E HN 0.681 nan 8.360 nan 0.000 0.525 264 L N 0.000 121.217 121.223 -0.009 0.000 2.949 264 L HA 0.000 4.347 4.340 0.012 0.000 0.249 264 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 264 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502