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 3biu_1_L 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 0.000 174.997 174.990 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 0.871 109.679 108.800 0.012 0.000 2.189 2 G HA2 -0.200 3.763 3.960 0.004 0.000 0.267 2 G HA3 -0.200 3.763 3.960 0.004 0.000 0.267 2 G C -0.298 174.613 174.900 0.019 0.000 0.975 2 G CA 0.718 45.825 45.100 0.011 0.000 0.644 2 G HN 1.372 nan 8.290 nan 0.000 0.537 3 L N 0.981 122.220 121.223 0.026 0.000 2.277 3 L HA 0.506 4.848 4.340 0.004 0.000 0.284 3 L C 0.642 177.543 176.870 0.051 0.000 1.028 3 L CA -0.857 54.005 54.840 0.037 0.000 0.835 3 L CB 1.178 43.254 42.059 0.029 0.000 1.215 3 L HN 0.098 nan 8.230 nan 0.000 0.425 4 R N 3.679 124.228 120.500 0.082 0.000 2.254 4 R HA 0.257 4.600 4.340 0.004 0.000 0.318 4 R C -1.748 174.621 176.300 0.114 0.000 1.031 4 R CA -1.685 54.485 56.100 0.116 0.000 0.905 4 R CB 0.840 31.250 30.300 0.184 0.000 1.050 4 R HN 0.265 nan 8.270 nan 0.000 0.456 5 P HA -0.210 nan 4.420 nan 0.000 0.216 5 P C 0.639 177.930 177.300 -0.015 0.000 1.154 5 P CA 1.447 64.563 63.100 0.027 0.000 0.865 5 P CB 0.215 31.925 31.700 0.017 0.000 0.789 6 L N -4.210 116.995 121.223 -0.031 0.000 2.592 6 L HA 0.133 4.475 4.340 0.004 0.000 0.227 6 L C 1.129 177.612 176.870 -0.643 0.000 1.127 6 L CA 0.293 54.959 54.840 -0.289 0.000 0.884 6 L CB -0.148 41.717 42.059 -0.323 0.000 1.065 6 L HN -0.018 nan 8.230 nan 0.000 0.457 7 F N -1.124 118.826 119.950 -0.000 0.000 1.948 7 F HA 0.107 4.634 4.527 -0.000 0.000 0.221 7 F C 2.012 177.812 175.800 -0.000 0.000 1.234 7 F CA -0.352 57.648 58.000 -0.000 0.000 1.301 7 F CB 0.010 39.010 39.000 -0.000 0.000 1.848 7 F HN -0.307 nan 8.300 nan 0.000 0.260 8 E N 1.057 121.385 120.200 0.214 0.000 2.118 8 E HA -0.185 4.167 4.350 0.004 0.000 0.195 8 E C 1.740 178.378 176.600 0.064 0.000 0.992 8 E CA 1.419 57.885 56.400 0.109 0.000 0.804 8 E CB -0.188 29.560 29.700 0.080 0.000 0.741 8 E HN 0.209 nan 8.360 nan 0.000 0.458 9 K N 0.295 120.727 120.400 0.053 0.000 2.147 9 K HA -0.130 4.193 4.320 0.004 0.000 0.205 9 K C 1.027 177.632 176.600 0.008 0.000 1.049 9 K CA 1.196 57.498 56.287 0.024 0.000 0.936 9 K CB 0.055 32.565 32.500 0.016 0.000 0.722 9 K HN 0.035 nan 8.250 nan 0.000 0.446 10 K N -0.310 120.087 120.400 -0.004 0.000 2.397 10 K HA 0.125 4.447 4.320 0.004 0.000 0.202 10 K C 0.233 176.830 176.600 -0.005 0.000 1.022 10 K CA 0.005 56.279 56.287 -0.020 0.000 1.141 10 K CB 1.002 33.467 32.500 -0.060 0.000 0.857 10 K HN -0.130 nan 8.250 nan 0.000 0.514 11 S N 0.877 116.590 115.700 0.021 0.000 3.641 11 S HA -0.140 4.333 4.470 0.004 0.000 0.346 11 S C -0.187 174.437 174.600 0.041 0.000 1.074 11 S CA 0.229 58.448 58.200 0.032 0.000 1.026 11 S CB -1.248 61.963 63.200 0.018 0.000 0.908 11 S HN 0.339 nan 8.310 nan 0.000 0.479 12 L N 0.842 122.102 121.223 0.061 0.000 2.334 12 L HA 0.636 4.979 4.340 0.004 0.000 0.272 12 L C 0.736 177.754 176.870 0.247 0.000 1.020 12 L CA -0.836 54.059 54.840 0.092 0.000 0.812 12 L CB 1.545 43.590 42.059 -0.024 0.000 1.264 12 L HN 0.326 nan 8.230 nan 0.000 0.439 13 E N 0.190 120.527 120.200 0.227 0.000 2.518 13 E HA 0.233 4.585 4.350 0.004 0.000 0.248 13 E C -0.825 175.932 176.600 0.261 0.000 1.028 13 E CA -0.970 55.556 56.400 0.211 0.000 0.922 13 E CB 0.658 30.412 29.700 0.090 0.000 1.299 13 E HN 0.495 nan 8.360 nan 0.000 0.457 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.643 4.640 0.004 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