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 2uuk_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.189 109.998 108.800 0.015 0.000 2.168 2 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 2 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 2 G C -0.352 174.563 174.900 0.024 0.000 0.977 2 G CA 0.683 45.792 45.100 0.016 0.000 0.659 2 G HN 1.382 nan 8.290 nan 0.000 0.533 3 L N 0.848 122.089 121.223 0.030 0.000 2.294 3 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 3 L C 0.808 177.711 176.870 0.055 0.000 1.015 3 L CA -0.906 53.959 54.840 0.040 0.000 0.831 3 L CB 1.227 43.304 42.059 0.031 0.000 1.217 3 L HN 0.081 nan 8.230 nan 0.000 0.420 4 R N 3.726 124.280 120.500 0.089 0.000 2.340 4 R HA 0.183 4.522 4.340 -0.000 0.000 0.300 4 R C -1.615 174.740 176.300 0.093 0.000 1.069 4 R CA -1.600 54.572 56.100 0.120 0.000 0.984 4 R CB 0.728 31.163 30.300 0.226 0.000 1.003 4 R HN 0.287 nan 8.270 nan 0.000 0.459 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 0.609 177.878 177.300 -0.052 0.000 1.153 5 P CA 1.423 64.526 63.100 0.005 0.000 0.858 5 P CB 0.214 31.914 31.700 0.001 0.000 0.789 6 L N -4.207 116.956 121.223 -0.100 0.000 2.592 6 L HA 0.140 4.480 4.340 -0.000 0.000 0.227 6 L C 1.155 177.564 176.870 -0.768 0.000 1.127 6 L CA 0.307 54.918 54.840 -0.382 0.000 0.884 6 L CB -0.182 41.618 42.059 -0.433 0.000 1.065 6 L HN -0.024 nan 8.230 nan 0.000 0.457 7 F N -0.848 119.102 119.950 -0.000 0.000 1.997 7 F HA 0.128 4.655 4.527 -0.000 0.000 0.217 7 F C 2.057 177.857 175.800 -0.000 0.000 1.228 7 F CA -0.360 57.640 58.000 -0.000 0.000 1.297 7 F CB -0.107 38.892 39.000 -0.000 0.000 1.821 7 F HN -0.310 nan 8.300 nan 0.000 0.270 8 E N 1.070 121.387 120.200 0.195 0.000 2.118 8 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 8 E C 1.630 178.263 176.600 0.055 0.000 0.992 8 E CA 1.424 57.884 56.400 0.100 0.000 0.804 8 E CB -0.261 29.486 29.700 0.077 0.000 0.741 8 E HN 0.275 nan 8.360 nan 0.000 0.458 9 K N 0.176 120.600 120.400 0.039 0.000 2.365 9 K HA -0.040 4.280 4.320 -0.000 0.000 0.199 9 K C 1.001 177.598 176.600 -0.003 0.000 1.045 9 K CA 0.848 57.143 56.287 0.013 0.000 0.962 9 K CB 0.106 32.609 32.500 0.005 0.000 0.759 9 K HN 0.016 nan 8.250 nan 0.000 0.469 10 K N 0.037 120.427 120.400 -0.016 0.000 2.414 10 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 10 K C 0.015 176.607 176.600 -0.013 0.000 1.026 10 K CA -0.065 56.203 56.287 -0.031 0.000 1.108 10 K CB 1.094 33.553 32.500 -0.069 0.000 0.855 10 K HN -0.142 nan 8.250 nan 0.000 0.517 11 S N 1.237 116.945 115.700 0.013 0.000 3.631 11 S HA -0.151 4.319 4.470 -0.000 0.000 0.366 11 S C -0.243 174.378 174.600 0.036 0.000 0.993 11 S CA 0.262 58.479 58.200 0.029 0.000 1.167 11 S CB -1.177 62.034 63.200 0.018 0.000 0.909 11 S HN 0.297 nan 8.310 nan 0.000 0.478 12 L N 1.035 122.290 121.223 0.054 0.000 2.334 12 L HA 0.625 4.965 4.340 -0.000 0.000 0.276 12 L C 0.458 177.475 176.870 0.245 0.000 1.014 12 L CA -0.678 54.217 54.840 0.093 0.000 0.815 12 L CB 1.640 43.694 42.059 -0.008 0.000 1.268 12 L HN 0.405 nan 8.230 nan 0.000 0.428 13 E N 1.084 121.410 120.200 0.211 0.000 2.504 13 E HA 0.237 4.587 4.350 -0.000 0.000 0.253 13 E C -0.978 175.739 176.600 0.196 0.000 1.151 13 E CA -0.687 55.817 56.400 0.173 0.000 0.972 13 E CB 1.196 30.944 29.700 0.079 0.000 1.247 13 E HN 0.511 nan 8.360 nan 0.000 0.519 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683