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 1g30_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 0.000 176.187 176.300 -0.189 0.000 2.045 255 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 255 D CB 0.000 40.719 40.800 -0.135 0.000 0.688 256 F N 2.160 122.110 119.950 -0.000 0.000 2.424 256 F HA 0.251 4.778 4.527 -0.000 0.000 0.356 256 F C 1.350 177.150 175.800 -0.000 0.000 1.110 256 F CA -0.491 57.509 58.000 -0.000 0.000 1.161 256 F CB 1.183 40.183 39.000 -0.000 0.000 1.115 256 F HN -0.046 nan 8.300 nan 0.000 0.507 257 E N 3.614 123.894 120.200 0.133 0.000 2.413 257 E HA -0.061 4.293 4.350 0.007 0.000 0.263 257 E C 0.050 176.712 176.600 0.103 0.000 1.015 257 E CA -0.436 56.015 56.400 0.086 0.000 0.916 257 E CB 0.540 30.271 29.700 0.051 0.000 0.947 257 E HN 0.671 nan 8.360 nan 0.000 0.440 258 E N 4.579 124.819 120.200 0.067 0.000 2.480 258 E HA -0.025 4.329 4.350 0.007 0.000 0.258 258 E C -0.139 176.488 176.600 0.045 0.000 0.984 258 E CA -0.097 56.334 56.400 0.051 0.000 0.930 258 E CB 0.268 29.988 29.700 0.034 0.000 0.936 258 E HN 0.440 nan 8.360 nan 0.000 0.466 259 I N 1.903 122.496 120.570 0.038 0.000 2.498 259 I HA 0.456 4.630 4.170 0.007 0.000 0.301 259 I C -2.239 173.888 176.117 0.017 0.000 0.984 259 I CA -2.946 58.371 61.300 0.028 0.000 1.204 259 I CB 1.089 39.102 38.000 0.021 0.000 1.362 259 I HN 0.325 nan 8.210 nan 0.000 0.471 260 P HA -0.047 nan 4.420 nan 0.000 0.253 260 P C 0.068 177.371 177.300 0.005 0.000 1.159 260 P CA 0.505 63.610 63.100 0.009 0.000 0.779 260 P CB 0.303 32.008 31.700 0.008 0.000 0.745 261 E N 1.980 122.183 120.200 0.005 0.000 2.339 261 E HA -0.237 4.117 4.350 0.007 0.000 0.201 261 E C 0.882 177.482 176.600 0.000 0.000 1.015 261 E CA 0.775 57.176 56.400 0.002 0.000 0.841 261 E CB -0.124 29.578 29.700 0.003 0.000 0.754 261 E HN 0.693 nan 8.360 nan 0.000 0.508 264 L N 0.000 121.218 121.223 -0.009 0.000 2.949 264 L HA 0.000 4.344 4.340 0.007 0.000 0.249 264 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 264 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502