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 1ad8_1_L 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 0.000 174.998 174.990 0.013 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 0.996 109.805 108.800 0.014 0.000 2.220 2 G HA2 -0.218 3.744 3.960 0.003 0.000 0.269 2 G HA3 -0.218 3.744 3.960 0.003 0.000 0.269 2 G C -0.221 174.693 174.900 0.023 0.000 0.977 2 G CA 0.742 45.851 45.100 0.014 0.000 0.634 2 G HN 1.384 nan 8.290 nan 0.000 0.539 3 L N 1.359 122.600 121.223 0.029 0.000 2.264 3 L HA 0.457 4.799 4.340 0.003 0.000 0.287 3 L C 0.851 177.755 176.870 0.057 0.000 1.039 3 L CA -0.853 54.012 54.840 0.041 0.000 0.829 3 L CB 1.045 43.123 42.059 0.032 0.000 1.211 3 L HN 0.095 nan 8.230 nan 0.000 0.427 4 R N 3.913 124.467 120.500 0.090 0.000 2.401 4 R HA 0.124 4.466 4.340 0.003 0.000 0.299 4 R C -1.547 174.818 176.300 0.109 0.000 1.064 4 R CA -1.528 54.649 56.100 0.129 0.000 1.000 4 R CB 0.532 30.974 30.300 0.236 0.000 0.973 4 R HN 0.298 nan 8.270 nan 0.000 0.438 5 P HA -0.195 nan 4.420 nan 0.000 0.217 5 P C 0.598 177.877 177.300 -0.035 0.000 1.151 5 P CA 1.426 64.536 63.100 0.016 0.000 0.849 5 P CB 0.208 31.914 31.700 0.010 0.000 0.787 6 L N -4.334 116.848 121.223 -0.068 0.000 2.592 6 L HA 0.116 4.458 4.340 0.003 0.000 0.227 6 L C 1.177 177.644 176.870 -0.671 0.000 1.127 6 L CA 0.379 55.018 54.840 -0.336 0.000 0.884 6 L CB -0.214 41.600 42.059 -0.410 0.000 1.065 6 L HN -0.029 nan 8.230 nan 0.000 0.457 7 F N -0.762 119.188 119.950 -0.000 0.000 1.997 7 F HA 0.142 4.669 4.527 -0.000 0.000 0.217 7 F C 2.101 177.901 175.800 -0.000 0.000 1.228 7 F CA -0.356 57.644 58.000 -0.000 0.000 1.297 7 F CB -0.342 38.658 39.000 -0.000 0.000 1.821 7 F HN -0.319 nan 8.300 nan 0.000 0.270 8 E N 1.172 121.498 120.200 0.209 0.000 2.108 8 E HA -0.206 4.146 4.350 0.003 0.000 0.203 8 E C 1.794 178.430 176.600 0.059 0.000 1.022 8 E CA 1.673 58.136 56.400 0.106 0.000 0.823 8 E CB -0.240 29.509 29.700 0.082 0.000 0.744 8 E HN 0.131 nan 8.360 nan 0.000 0.456 9 K N 0.315 120.743 120.400 0.047 0.000 2.209 9 K HA -0.079 4.243 4.320 0.003 0.000 0.204 9 K C 1.448 178.048 176.600 -0.001 0.000 1.048 9 K CA 0.982 57.279 56.287 0.018 0.000 0.940 9 K CB 0.028 32.534 32.500 0.010 0.000 0.729 9 K HN 0.144 nan 8.250 nan 0.000 0.451 10 K N -0.108 120.284 120.400 -0.013 0.000 2.358 10 K HA 0.075 4.396 4.320 0.003 0.000 0.200 10 K C 0.241 176.834 176.600 -0.012 0.000 1.030 10 K CA 0.003 56.272 56.287 -0.031 0.000 1.097 10 K CB 0.588 33.041 32.500 -0.079 0.000 0.862 10 K HN -0.081 nan 8.250 nan 0.000 0.534 11 S N 0.941 116.650 115.700 0.015 0.000 3.672 11 S HA -0.129 4.343 4.470 0.003 0.000 0.319 11 S C -0.236 174.389 174.600 0.041 0.000 1.151 11 S CA 0.198 58.417 58.200 0.030 0.000 0.911 11 S CB -1.365 61.846 63.200 0.017 0.000 0.939 11 S HN 0.246 nan 8.310 nan 0.000 0.524 12 L N 1.231 122.487 121.223 0.055 0.000 2.325 12 L HA 0.617 4.959 4.340 0.003 0.000 0.278 12 L C 0.777 177.797 176.870 0.250 0.000 1.023 12 L CA -0.746 54.145 54.840 0.085 0.000 0.811 12 L CB 1.445 43.484 42.059 -0.034 0.000 1.249 12 L HN 0.316 nan 8.230 nan 0.000 0.431 13 E N 2.000 122.337 120.200 0.229 0.000 2.664 13 E HA 0.646 4.998 4.350 0.003 0.000 0.245 13 E C -0.905 175.841 176.600 0.243 0.000 1.016 13 E CA -0.820 55.706 56.400 0.210 0.000 0.963 13 E CB 2.019 31.773 29.700 0.090 0.000 1.360 13 E HN 0.348 nan 8.360 nan 0.000 0.472 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.003 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494