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 2c93_1_A DATA FIRST_RESID -3 DATA SEQUENCE GEADCGLRPL FEKKSLEI 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.902 174.900 0.004 0.000 0.946 -3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 -2 E N 0.403 120.605 120.200 0.004 0.000 2.344 -2 E HA 0.399 4.749 4.350 -0.000 0.000 0.270 -2 E C 1.676 178.279 176.600 0.005 0.000 1.021 -2 E CA 0.320 56.723 56.400 0.005 0.000 0.887 -2 E CB 1.237 30.940 29.700 0.005 0.000 0.997 -2 E HN 0.707 nan 8.360 nan 0.000 0.429 -1 A N 4.449 127.272 122.820 0.005 0.000 1.954 -1 A HA -0.266 4.054 4.320 -0.000 0.000 0.222 -1 A C 1.611 179.199 177.584 0.007 0.000 1.199 -1 A CA 2.432 54.472 52.037 0.005 0.000 0.657 -1 A CB -0.266 18.737 19.000 0.005 0.000 0.823 -1 A HN 0.768 nan 8.150 nan 0.000 0.463 0 D N -1.551 118.854 120.400 0.008 0.000 2.463 0 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 0 D C 0.467 176.774 176.300 0.012 0.000 1.174 0 D CA 0.201 54.207 54.000 0.010 0.000 0.829 0 D CB -0.254 40.552 40.800 0.010 0.000 0.993 0 D HN 0.631 nan 8.370 nan 0.000 0.497 1 C N -1.270 118.036 119.300 0.010 0.000 2.676 1 C HA 0.667 5.127 4.460 -0.000 0.000 0.416 1 C C 1.917 176.915 174.990 0.013 0.000 1.299 1 C CA 0.158 59.183 59.018 0.011 0.000 2.048 1 C CB 0.170 27.915 27.740 0.008 0.000 2.713 1 C HN 0.533 nan 8.230 nan 0.000 0.624 2 G N 2.338 111.147 108.800 0.014 0.000 2.155 2 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 2 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 2 G C -0.294 174.620 174.900 0.023 0.000 0.983 2 G CA 0.519 45.628 45.100 0.015 0.000 0.676 2 G HN 1.002 nan 8.290 nan 0.000 0.528 3 L N 0.736 121.976 121.223 0.029 0.000 2.295 3 L HA 0.494 4.833 4.340 -0.000 0.000 0.281 3 L C 0.781 177.684 176.870 0.054 0.000 1.018 3 L CA -0.889 53.974 54.840 0.039 0.000 0.841 3 L CB 1.277 43.354 42.059 0.030 0.000 1.218 3 L HN 0.071 nan 8.230 nan 0.000 0.424 4 R N 3.844 124.396 120.500 0.087 0.000 2.298 4 R HA 0.176 4.516 4.340 -0.000 0.000 0.310 4 R C -1.576 174.784 176.300 0.100 0.000 1.068 4 R CA -1.604 54.569 56.100 0.122 0.000 0.957 4 R CB 0.776 31.210 30.300 0.223 0.000 1.003 4 R HN 0.299 nan 8.270 nan 0.000 0.454 5 P HA -0.192 nan 4.420 nan 0.000 0.217 5 P C 0.590 177.869 177.300 -0.036 0.000 1.151 5 P CA 1.421 64.529 63.100 0.014 0.000 0.849 5 P CB 0.214 31.918 31.700 0.006 0.000 0.787 6 L N -4.221 116.962 121.223 -0.067 0.000 2.592 6 L HA 0.136 4.475 4.340 -0.000 0.000 0.227 6 L C 1.108 177.551 176.870 -0.713 0.000 1.127 6 L CA 0.283 54.922 54.840 -0.335 0.000 0.884 6 L CB -0.176 41.657 42.059 -0.378 0.000 1.065 6 L HN -0.048 nan 8.230 nan 0.000 0.457 7 F N -0.979 118.971 119.950 -0.000 0.000 1.963 7 F HA 0.143 4.670 4.527 -0.000 0.000 0.218 7 F C 2.067 177.867 175.800 -0.000 0.000 1.249 7 F CA -0.335 57.665 58.000 -0.000 0.000 1.294 7 F CB -0.261 38.739 39.000 -0.000 0.000 1.877 7 F HN -0.318 nan 8.300 nan 0.000 0.210 8 E N 1.072 121.397 120.200 0.209 0.000 2.097 8 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 8 E C 1.831 178.468 176.600 0.061 0.000 1.000 8 E CA 1.607 58.071 56.400 0.107 0.000 0.804 8 E CB -0.260 29.488 29.700 0.080 0.000 0.740 8 E HN 0.212 nan 8.360 nan 0.000 0.454 9 K N 0.556 120.985 120.400 0.048 0.000 2.209 9 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 9 K C 1.104 177.706 176.600 0.003 0.000 1.048 9 K CA 1.201 57.500 56.287 0.020 0.000 0.940 9 K CB 0.107 32.615 32.500 0.013 0.000 0.729 9 K HN -0.015 nan 8.250 nan 0.000 0.451 10 K N -0.401 119.994 120.400 -0.008 0.000 2.358 10 K HA 0.066 4.386 4.320 -0.000 0.000 0.197 10 K C 0.198 176.792 176.600 -0.010 0.000 1.025 10 K CA 0.205 56.476 56.287 -0.027 0.000 1.104 10 K CB 0.809 33.266 32.500 -0.073 0.000 0.855 10 K HN 0.018 nan 8.250 nan 0.000 0.531 11 S N 1.123 116.833 115.700 0.017 0.000 3.682 11 S HA -0.138 4.332 4.470 -0.000 0.000 0.354 11 S C -0.217 174.407 174.600 0.039 0.000 1.034 11 S CA 0.176 58.395 58.200 0.032 0.000 1.084 11 S CB -1.395 61.817 63.200 0.019 0.000 0.903 11 S HN 0.246 nan 8.310 nan 0.000 0.470 12 L N 0.985 122.242 121.223 0.056 0.000 2.334 12 L HA 0.654 4.994 4.340 -0.000 0.000 0.272 12 L C 0.782 177.811 176.870 0.265 0.000 1.020 12 L CA -0.797 54.103 54.840 0.101 0.000 0.812 12 L CB 1.373 43.426 42.059 -0.010 0.000 1.264 12 L HN 0.320 nan 8.230 nan 0.000 0.439 13 E N 1.513 121.854 120.200 0.236 0.000 2.405 13 E HA 0.657 5.007 4.350 -0.000 0.000 0.249 13 E C -0.941 175.790 176.600 0.219 0.000 1.028 13 E CA -0.773 55.736 56.400 0.181 0.000 0.897 13 E CB 2.669 32.420 29.700 0.086 0.000 1.262 13 E HN 0.489 nan 8.360 nan 0.000 0.442 14 I N 0.000 120.568 120.570 -0.004 0.000 0.000 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 14 I CA 0.000 61.298 61.300 -0.003 0.000 0.000 14 I CB 0.000 37.998 38.000 -0.003 0.000 0.000 14 I HN 0.000 nan 8.210 nan 0.000 0.000