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 2ck0_1_P DATA FIRST_RESID 1 DATA SEQUENCE cKEWLSTAPc G 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.093 174.090 0.004 0.000 1.270 1 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 1 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 2 K N 1.616 122.027 120.400 0.017 0.000 2.276 2 K HA 0.219 4.538 4.320 -0.000 0.000 0.198 2 K C 0.652 177.286 176.600 0.056 0.000 1.052 2 K CA 0.440 56.746 56.287 0.032 0.000 0.984 2 K CB 0.420 32.937 32.500 0.029 0.000 0.836 2 K HN 0.791 nan 8.250 nan 0.000 0.490 3 E N 1.003 121.237 120.200 0.057 0.000 2.331 3 E HA -0.047 4.302 4.350 -0.000 0.000 0.272 3 E C 0.474 177.149 176.600 0.126 0.000 1.036 3 E CA -0.450 56.009 56.400 0.098 0.000 0.864 3 E CB 0.631 30.379 29.700 0.079 0.000 1.035 3 E HN 0.198 nan 8.360 nan 0.000 0.408 4 W N 5.485 126.785 121.300 -0.000 0.000 2.305 4 W HA -0.236 4.424 4.660 -0.000 0.000 0.308 4 W C 0.687 177.206 176.519 -0.000 0.000 1.226 4 W CA 1.221 58.566 57.345 -0.000 0.000 1.253 4 W CB -0.001 29.459 29.460 -0.000 0.000 1.146 4 W HN 0.585 nan 8.180 nan 0.000 0.507 5 L N 1.522 122.804 121.223 0.098 0.000 2.610 5 L HA -0.029 4.310 4.340 -0.000 0.000 0.232 5 L C 1.441 178.274 176.870 -0.063 0.000 1.149 5 L CA 0.014 54.851 54.840 -0.005 0.000 0.872 5 L CB -0.741 41.382 42.059 0.107 0.000 0.992 5 L HN -0.269 nan 8.230 nan 0.000 0.447 6 S N -0.779 114.885 115.700 -0.059 0.000 2.559 6 S HA -0.046 4.424 4.470 -0.000 0.000 0.282 6 S C 1.145 175.693 174.600 -0.088 0.000 1.336 6 S CA 0.645 58.812 58.200 -0.055 0.000 1.037 6 S CB 1.123 64.298 63.200 -0.042 0.000 0.853 6 S HN 0.288 nan 8.310 nan 0.000 0.523 7 T N -0.476 114.041 114.554 -0.061 0.000 3.123 7 T HA 0.327 4.677 4.350 -0.000 0.000 0.266 7 T C -0.089 174.584 174.700 -0.045 0.000 0.873 7 T CA 0.337 62.399 62.100 -0.064 0.000 0.854 7 T CB -0.027 68.808 68.868 -0.056 0.000 1.254 7 T HN 0.715 nan 8.240 nan 0.000 0.570 8 A N 3.130 125.930 122.820 -0.034 0.000 2.269 8 A HA 0.710 5.030 4.320 -0.000 0.000 0.302 8 A C -2.088 175.481 177.584 -0.025 0.000 1.266 8 A CA -1.018 51.004 52.037 -0.025 0.000 0.894 8 A CB 0.066 19.056 19.000 -0.017 0.000 1.147 8 A HN 0.367 nan 8.150 nan 0.000 0.537 9 P HA 0.411 nan 4.420 nan 0.000 0.286 9 P C 0.374 177.664 177.300 -0.016 0.000 1.278 9 P CA 0.180 63.266 63.100 -0.023 0.000 0.785 9 P CB 0.245 31.933 31.700 -0.021 0.000 1.269 10 c N -5.156 113.436 118.600 -0.014 0.000 3.225 10 c HA 0.857 5.427 4.570 -0.000 0.000 0.345 10 c C -0.238 173.848 174.090 -0.008 0.000 2.614 10 c CA 0.176 56.500 56.329 -0.009 0.000 1.122 10 c CB 0.491 42.997 42.510 -0.007 0.000 2.905 10 c HN 0.916 nan 8.230 nan 0.000 0.394 11 G N 0.000 108.797 108.800 -0.005 0.000 0.000 11 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 11 G CA 0.000 45.097 45.100 -0.004 0.000 0.000 11 G HN 0.000 nan 8.290 nan 0.000 0.000