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 3bef_1_D 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 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 0.883 109.692 108.800 0.015 0.000 2.175 2 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.265 2 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.265 2 G C -0.334 174.581 174.900 0.024 0.000 0.979 2 G CA 0.756 45.865 45.100 0.016 0.000 0.663 2 G HN 1.372 nan 8.290 nan 0.000 0.533 3 L N 0.806 122.047 121.223 0.031 0.000 2.295 3 L HA 0.459 4.798 4.340 -0.000 0.000 0.281 3 L C 0.819 177.724 176.870 0.058 0.000 1.018 3 L CA -0.929 53.936 54.840 0.042 0.000 0.841 3 L CB 1.211 43.289 42.059 0.032 0.000 1.218 3 L HN 0.085 nan 8.230 nan 0.000 0.424 4 R N 3.795 124.351 120.500 0.093 0.000 2.401 4 R HA 0.114 4.454 4.340 -0.000 0.000 0.299 4 R C -1.589 174.773 176.300 0.103 0.000 1.064 4 R CA -1.495 54.685 56.100 0.134 0.000 1.000 4 R CB 0.556 31.010 30.300 0.258 0.000 0.973 4 R HN 0.307 nan 8.270 nan 0.000 0.438 5 P HA -0.166 nan 4.420 nan 0.000 0.216 5 P C 0.504 177.768 177.300 -0.059 0.000 1.150 5 P CA 1.345 64.447 63.100 0.004 0.000 0.837 5 P CB 0.240 31.941 31.700 0.002 0.000 0.786 6 L N -4.202 116.951 121.223 -0.116 0.000 2.628 6 L HA 0.192 4.532 4.340 -0.000 0.000 0.229 6 L C 1.027 177.431 176.870 -0.777 0.000 1.137 6 L CA 0.178 54.782 54.840 -0.394 0.000 0.909 6 L CB -0.133 41.646 42.059 -0.466 0.000 1.137 6 L HN -0.049 nan 8.230 nan 0.000 0.470 7 F N -0.660 119.290 119.950 -0.000 0.000 1.939 7 F HA 0.141 4.668 4.527 -0.000 0.000 0.225 7 F C 2.117 177.917 175.800 -0.000 0.000 1.213 7 F CA -0.202 57.798 58.000 -0.000 0.000 1.303 7 F CB -0.170 38.830 39.000 -0.000 0.000 1.808 7 F HN -0.276 nan 8.300 nan 0.000 0.329 8 E N 0.985 121.311 120.200 0.210 0.000 2.085 8 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 8 E C 1.864 178.499 176.600 0.059 0.000 0.994 8 E CA 1.255 57.720 56.400 0.109 0.000 0.801 8 E CB -0.166 29.584 29.700 0.083 0.000 0.743 8 E HN 0.062 nan 8.360 nan 0.000 0.453 9 K N 0.526 120.951 120.400 0.042 0.000 2.147 9 K HA -0.082 4.237 4.320 -0.000 0.000 0.205 9 K C 1.227 177.824 176.600 -0.005 0.000 1.049 9 K CA 1.111 57.406 56.287 0.012 0.000 0.936 9 K CB -0.033 32.468 32.500 0.001 0.000 0.722 9 K HN 0.116 nan 8.250 nan 0.000 0.446 10 K N 0.405 120.792 120.400 -0.022 0.000 2.437 10 K HA 0.141 4.461 4.320 -0.000 0.000 0.205 10 K C -0.188 176.403 176.600 -0.015 0.000 1.026 10 K CA -0.026 56.239 56.287 -0.036 0.000 1.153 10 K CB 0.497 32.946 32.500 -0.085 0.000 0.863 10 K HN -0.096 nan 8.250 nan 0.000 0.502 11 S N 0.724 116.432 115.700 0.013 0.000 3.635 11 S HA -0.142 4.328 4.470 -0.000 0.000 0.328 11 S C -0.433 174.192 174.600 0.042 0.000 1.135 11 S CA 0.462 58.678 58.200 0.028 0.000 0.942 11 S CB -0.880 62.329 63.200 0.015 0.000 0.930 11 S HN 0.169 nan 8.310 nan 0.000 0.512 12 L N 1.264 122.525 121.223 0.064 0.000 2.329 12 L HA 0.606 4.946 4.340 -0.000 0.000 0.279 12 L C 0.775 177.816 176.870 0.286 0.000 1.014 12 L CA -0.008 54.900 54.840 0.113 0.000 0.814 12 L CB 1.314 43.373 42.059 0.000 0.000 1.257 12 L HN 0.218 nan 8.230 nan 0.000 0.424 13 E N 1.209 121.555 120.200 0.242 0.000 3.078 13 E HA 0.602 4.952 4.350 -0.000 0.000 0.233 13 E C -1.046 175.665 176.600 0.185 0.000 0.746 13 E CA -0.802 55.711 56.400 0.188 0.000 1.490 13 E CB 0.768 30.513 29.700 0.075 0.000 1.807 13 E HN 0.567 nan 8.360 nan 0.000 0.463 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683