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 1g32_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 0.000 176.194 176.300 -0.177 0.000 2.045 255 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 255 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 256 F N 1.992 121.942 119.950 -0.000 0.000 2.404 256 F HA 0.302 4.829 4.527 -0.000 0.000 0.345 256 F C 1.283 177.083 175.800 -0.000 0.000 1.110 256 F CA -0.656 57.344 58.000 -0.000 0.000 1.130 256 F CB 1.382 40.382 39.000 -0.000 0.000 1.129 256 F HN -0.102 nan 8.300 nan 0.000 0.500 257 E N 3.214 123.489 120.200 0.125 0.000 2.413 257 E HA -0.062 4.292 4.350 0.006 0.000 0.263 257 E C 0.030 176.690 176.600 0.099 0.000 1.015 257 E CA -0.368 56.080 56.400 0.081 0.000 0.916 257 E CB 0.542 30.270 29.700 0.047 0.000 0.947 257 E HN 0.659 nan 8.360 nan 0.000 0.440 258 E N 4.240 124.479 120.200 0.065 0.000 2.465 258 E HA -0.015 4.339 4.350 0.006 0.000 0.260 258 E C -0.145 176.482 176.600 0.045 0.000 0.980 258 E CA -0.082 56.349 56.400 0.051 0.000 0.927 258 E CB 0.332 30.052 29.700 0.033 0.000 0.934 258 E HN 0.452 nan 8.360 nan 0.000 0.459 259 I N 1.508 122.100 120.570 0.037 0.000 2.577 259 I HA 0.502 4.676 4.170 0.006 0.000 0.305 259 I C -2.289 173.839 176.117 0.017 0.000 0.986 259 I CA -2.943 58.374 61.300 0.028 0.000 1.189 259 I CB 1.171 39.184 38.000 0.021 0.000 1.355 259 I HN 0.319 nan 8.210 nan 0.000 0.476 260 P HA 0.004 nan 4.420 nan 0.000 0.258 260 P C -0.048 177.255 177.300 0.006 0.000 1.172 260 P CA 0.326 63.432 63.100 0.010 0.000 0.762 260 P CB 0.386 32.091 31.700 0.008 0.000 0.764 261 E N 1.857 122.061 120.200 0.006 0.000 2.333 261 E HA -0.208 4.146 4.350 0.006 0.000 0.200 261 E C 0.826 177.427 176.600 0.001 0.000 1.010 261 E CA 0.645 57.047 56.400 0.003 0.000 0.841 261 E CB -0.087 29.615 29.700 0.004 0.000 0.757 261 E HN 0.687 nan 8.360 nan 0.000 0.508 264 L N 0.000 121.219 121.223 -0.007 0.000 2.949 264 L HA 0.000 4.344 4.340 0.006 0.000 0.249 264 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 264 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502