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 2c90_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 0.003 0.000 0.946 -3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 -2 E N 1.000 121.203 120.200 0.003 0.000 2.415 -2 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 -2 E C 1.701 178.304 176.600 0.005 0.000 0.995 -2 E CA 0.457 56.859 56.400 0.004 0.000 0.915 -2 E CB 1.015 30.718 29.700 0.005 0.000 0.951 -2 E HN 0.728 nan 8.360 nan 0.000 0.449 -1 A N 4.525 127.348 122.820 0.005 0.000 1.909 -1 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 -1 A C 1.690 179.278 177.584 0.007 0.000 1.223 -1 A CA 2.355 54.395 52.037 0.005 0.000 0.658 -1 A CB -0.339 18.664 19.000 0.005 0.000 0.831 -1 A HN 0.777 nan 8.150 nan 0.000 0.462 0 D N -1.223 119.182 120.400 0.008 0.000 2.358 0 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 0 D C 0.489 176.795 176.300 0.012 0.000 1.123 0 D CA 0.177 54.183 54.000 0.010 0.000 0.833 0 D CB -0.542 40.264 40.800 0.010 0.000 0.946 0 D HN 0.602 nan 8.370 nan 0.000 0.505 1 C N -1.219 118.087 119.300 0.009 0.000 2.662 1 C HA 0.661 5.121 4.460 -0.000 0.000 0.420 1 C C 1.834 176.830 174.990 0.010 0.000 1.314 1 C CA 0.158 59.182 59.018 0.009 0.000 1.963 1 C CB 0.081 27.825 27.740 0.006 0.000 2.686 1 C HN 0.522 nan 8.230 nan 0.000 0.609 2 G N 2.849 111.656 108.800 0.012 0.000 2.159 2 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 2 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 2 G C -0.294 174.616 174.900 0.016 0.000 0.977 2 G CA 0.421 45.526 45.100 0.010 0.000 0.652 2 G HN 1.002 nan 8.290 nan 0.000 0.531 3 L N 0.785 122.023 121.223 0.025 0.000 2.298 3 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 3 L C 0.723 177.625 176.870 0.053 0.000 1.013 3 L CA -0.926 53.937 54.840 0.038 0.000 0.824 3 L CB 1.349 43.427 42.059 0.032 0.000 1.221 3 L HN 0.068 nan 8.230 nan 0.000 0.418 4 R N 3.548 124.100 120.500 0.086 0.000 2.297 4 R HA 0.266 4.606 4.340 -0.000 0.000 0.308 4 R C -1.720 174.651 176.300 0.118 0.000 1.029 4 R CA -1.647 54.525 56.100 0.121 0.000 0.929 4 R CB 1.045 31.467 30.300 0.203 0.000 1.046 4 R HN 0.295 nan 8.270 nan 0.000 0.461 5 P HA -0.131 nan 4.420 nan 0.000 0.218 5 P C 0.589 177.881 177.300 -0.013 0.000 1.148 5 P CA 1.190 64.307 63.100 0.029 0.000 0.822 5 P CB 0.265 31.975 31.700 0.016 0.000 0.784 6 L N -3.583 117.620 121.223 -0.033 0.000 2.612 6 L HA 0.142 4.482 4.340 -0.000 0.000 0.230 6 L C 1.027 177.550 176.870 -0.579 0.000 1.140 6 L CA 0.461 55.136 54.840 -0.274 0.000 0.896 6 L CB -0.243 41.613 42.059 -0.340 0.000 1.065 6 L HN -0.022 nan 8.230 nan 0.000 0.447 7 F N -1.228 118.722 119.950 -0.000 0.000 1.881 7 F HA 0.105 4.632 4.527 -0.000 0.000 0.233 7 F C 2.118 177.918 175.800 -0.000 0.000 1.186 7 F CA -0.208 57.792 58.000 -0.000 0.000 1.298 7 F CB 0.052 39.052 39.000 -0.000 0.000 1.756 7 F HN -0.279 nan 8.300 nan 0.000 0.431 8 E N 1.081 121.408 120.200 0.211 0.000 2.028 8 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 8 E C 1.888 178.527 176.600 0.066 0.000 0.988 8 E CA 1.250 57.716 56.400 0.110 0.000 0.799 8 E CB -0.118 29.630 29.700 0.080 0.000 0.755 8 E HN 0.017 nan 8.360 nan 0.000 0.447 9 K N 0.781 121.213 120.400 0.054 0.000 2.160 9 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 9 K C 1.471 178.077 176.600 0.010 0.000 1.047 9 K CA 1.311 57.613 56.287 0.026 0.000 0.930 9 K CB -0.160 32.350 32.500 0.018 0.000 0.720 9 K HN 0.160 nan 8.250 nan 0.000 0.450 10 K N 0.189 120.590 120.400 0.001 0.000 2.358 10 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 10 K C 0.353 176.952 176.600 -0.003 0.000 1.025 10 K CA 0.099 56.376 56.287 -0.018 0.000 1.104 10 K CB 0.514 32.977 32.500 -0.061 0.000 0.855 10 K HN -0.034 nan 8.250 nan 0.000 0.531 11 S N 1.008 116.722 115.700 0.023 0.000 3.641 11 S HA -0.147 4.323 4.470 -0.000 0.000 0.346 11 S C -0.135 174.493 174.600 0.046 0.000 1.074 11 S CA 0.205 58.428 58.200 0.037 0.000 1.026 11 S CB -1.393 61.821 63.200 0.023 0.000 0.908 11 S HN 0.274 nan 8.310 nan 0.000 0.479 12 L N 1.084 122.345 121.223 0.064 0.000 2.344 12 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 12 L C 0.838 177.865 176.870 0.262 0.000 1.035 12 L CA -0.814 54.082 54.840 0.094 0.000 0.807 12 L CB 1.289 43.331 42.059 -0.028 0.000 1.237 12 L HN 0.347 nan 8.230 nan 0.000 0.442 13 E N 1.971 122.319 120.200 0.247 0.000 2.518 13 E HA 0.661 5.011 4.350 -0.000 0.000 0.248 13 E C -0.815 175.964 176.600 0.299 0.000 1.028 13 E CA -0.784 55.751 56.400 0.226 0.000 0.922 13 E CB 2.750 32.509 29.700 0.098 0.000 1.299 13 E HN 0.495 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.567 120.570 -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