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 1mu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.893 109.701 108.800 0.012 0.000 2.175 2 G HA2 -0.212 3.750 3.960 0.004 0.000 0.265 2 G HA3 -0.212 3.750 3.960 0.004 0.000 0.265 2 G C -0.300 174.611 174.900 0.019 0.000 0.979 2 G CA 0.798 45.905 45.100 0.012 0.000 0.663 2 G HN 1.342 nan 8.290 nan 0.000 0.533 3 L N 0.798 122.037 121.223 0.027 0.000 2.294 3 L HA 0.485 4.827 4.340 0.004 0.000 0.283 3 L C 0.821 177.724 176.870 0.055 0.000 1.015 3 L CA -0.928 53.935 54.840 0.039 0.000 0.831 3 L CB 1.257 43.335 42.059 0.031 0.000 1.217 3 L HN 0.080 nan 8.230 nan 0.000 0.420 4 R N 3.834 124.386 120.500 0.087 0.000 2.389 4 R HA 0.154 4.497 4.340 0.004 0.000 0.295 4 R C -1.611 174.759 176.300 0.117 0.000 1.075 4 R CA -1.538 54.639 56.100 0.128 0.000 1.005 4 R CB 0.664 31.097 30.300 0.222 0.000 0.987 4 R HN 0.307 nan 8.270 nan 0.000 0.452 5 P HA -0.179 nan 4.420 nan 0.000 0.216 5 P C 0.639 177.931 177.300 -0.013 0.000 1.153 5 P CA 1.378 64.496 63.100 0.030 0.000 0.858 5 P CB 0.219 31.932 31.700 0.021 0.000 0.789 6 L N -4.071 117.135 121.223 -0.028 0.000 2.591 6 L HA 0.105 4.448 4.340 0.004 0.000 0.228 6 L C 1.182 177.686 176.870 -0.609 0.000 1.133 6 L CA 0.426 55.098 54.840 -0.280 0.000 0.880 6 L CB -0.215 41.641 42.059 -0.338 0.000 1.033 6 L HN -0.021 nan 8.230 nan 0.000 0.450 7 F N -0.814 119.136 119.950 -0.000 0.000 1.996 7 F HA 0.126 4.653 4.527 -0.000 0.000 0.222 7 F C 2.114 177.914 175.800 -0.000 0.000 1.203 7 F CA -0.328 57.672 58.000 -0.000 0.000 1.296 7 F CB -0.254 38.746 39.000 -0.000 0.000 1.782 7 F HN -0.312 nan 8.300 nan 0.000 0.334 8 E N 1.092 121.423 120.200 0.218 0.000 2.114 8 E HA -0.193 4.160 4.350 0.004 0.000 0.199 8 E C 1.793 178.430 176.600 0.062 0.000 1.008 8 E CA 1.478 57.944 56.400 0.110 0.000 0.810 8 E CB -0.193 29.557 29.700 0.083 0.000 0.739 8 E HN 0.093 nan 8.360 nan 0.000 0.456 9 K N 0.421 120.852 120.400 0.051 0.000 2.209 9 K HA -0.086 4.237 4.320 0.004 0.000 0.204 9 K C 1.145 177.747 176.600 0.003 0.000 1.048 9 K CA 1.038 57.338 56.287 0.022 0.000 0.940 9 K CB 0.058 32.567 32.500 0.015 0.000 0.729 9 K HN 0.175 nan 8.250 nan 0.000 0.451 10 K N -0.048 120.348 120.400 -0.008 0.000 2.387 10 K HA 0.087 4.410 4.320 0.004 0.000 0.203 10 K C 0.084 176.677 176.600 -0.011 0.000 1.030 10 K CA -0.057 56.214 56.287 -0.026 0.000 1.099 10 K CB 0.714 33.173 32.500 -0.068 0.000 0.863 10 K HN -0.080 nan 8.250 nan 0.000 0.529 11 S N 1.143 116.852 115.700 0.016 0.000 3.682 11 S HA -0.144 4.329 4.470 0.004 0.000 0.354 11 S C -0.229 174.393 174.600 0.037 0.000 1.034 11 S CA 0.277 58.495 58.200 0.029 0.000 1.084 11 S CB -1.368 61.842 63.200 0.017 0.000 0.903 11 S HN 0.297 nan 8.310 nan 0.000 0.470 12 L N 1.191 122.446 121.223 0.054 0.000 2.334 12 L HA 0.631 4.973 4.340 0.004 0.000 0.276 12 L C 0.722 177.734 176.870 0.236 0.000 1.014 12 L CA -0.873 54.014 54.840 0.078 0.000 0.815 12 L CB 1.611 43.646 42.059 -0.040 0.000 1.268 12 L HN 0.347 nan 8.230 nan 0.000 0.428 13 E N 1.804 122.137 120.200 0.221 0.000 2.664 13 E HA 0.774 5.127 4.350 0.004 0.000 0.245 13 E C -0.502 176.258 176.600 0.267 0.000 1.016 13 E CA -0.613 55.915 56.400 0.214 0.000 0.963 13 E CB 1.594 31.350 29.700 0.093 0.000 1.360 13 E HN 0.417 nan 8.360 nan 0.000 0.472 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 0.000 0.288 14 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494