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 3biv_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 0.012 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 1.284 110.092 108.800 0.014 0.000 2.162 2 G HA2 -0.175 3.787 3.960 0.004 0.000 0.260 2 G HA3 -0.175 3.787 3.960 0.004 0.000 0.260 2 G C -0.364 174.549 174.900 0.021 0.000 0.976 2 G CA 0.617 45.725 45.100 0.013 0.000 0.655 2 G HN 1.414 nan 8.290 nan 0.000 0.533 3 L N 0.816 122.056 121.223 0.028 0.000 2.294 3 L HA 0.525 4.867 4.340 0.004 0.000 0.283 3 L C 0.759 177.662 176.870 0.056 0.000 1.015 3 L CA -0.894 53.970 54.840 0.040 0.000 0.831 3 L CB 1.232 43.309 42.059 0.031 0.000 1.217 3 L HN 0.067 nan 8.230 nan 0.000 0.420 4 R N 3.696 124.250 120.500 0.090 0.000 2.265 4 R HA 0.213 4.556 4.340 0.004 0.000 0.314 4 R C -1.609 174.755 176.300 0.108 0.000 1.053 4 R CA -1.630 54.546 56.100 0.126 0.000 0.931 4 R CB 0.848 31.283 30.300 0.224 0.000 1.024 4 R HN 0.291 nan 8.270 nan 0.000 0.457 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 0.630 177.913 177.300 -0.027 0.000 1.150 5 P CA 1.387 64.499 63.100 0.019 0.000 0.843 5 P CB 0.220 31.927 31.700 0.011 0.000 0.787 6 L N -4.133 117.065 121.223 -0.042 0.000 2.592 6 L HA 0.137 4.480 4.340 0.004 0.000 0.227 6 L C 1.191 177.655 176.870 -0.676 0.000 1.127 6 L CA 0.324 54.978 54.840 -0.310 0.000 0.884 6 L CB -0.172 41.683 42.059 -0.340 0.000 1.065 6 L HN -0.040 nan 8.230 nan 0.000 0.457 7 F N -0.995 118.955 119.950 -0.000 0.000 1.948 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.221 7 F C 2.065 177.865 175.800 -0.000 0.000 1.234 7 F CA -0.349 57.651 58.000 -0.000 0.000 1.301 7 F CB -0.129 38.871 39.000 -0.000 0.000 1.848 7 F HN -0.310 nan 8.300 nan 0.000 0.260 8 E N 1.092 121.420 120.200 0.214 0.000 2.097 8 E HA -0.242 4.111 4.350 0.004 0.000 0.196 8 E C 1.763 178.400 176.600 0.061 0.000 1.000 8 E CA 1.623 58.088 56.400 0.108 0.000 0.804 8 E CB -0.255 29.493 29.700 0.081 0.000 0.740 8 E HN 0.202 nan 8.360 nan 0.000 0.454 9 K N 0.580 121.010 120.400 0.050 0.000 2.283 9 K HA -0.118 4.205 4.320 0.004 0.000 0.202 9 K C 0.535 177.137 176.600 0.003 0.000 1.048 9 K CA 1.041 57.341 56.287 0.021 0.000 0.948 9 K CB 0.142 32.651 32.500 0.016 0.000 0.742 9 K HN -0.006 nan 8.250 nan 0.000 0.458 10 K N -0.239 120.155 120.400 -0.010 0.000 2.455 10 K HA 0.132 4.454 4.320 0.004 0.000 0.206 10 K C -0.010 176.584 176.600 -0.011 0.000 1.027 10 K CA -0.008 56.263 56.287 -0.025 0.000 1.113 10 K CB 1.026 33.489 32.500 -0.062 0.000 0.850 10 K HN -0.063 nan 8.250 nan 0.000 0.503 11 S N 1.095 116.804 115.700 0.014 0.000 3.614 11 S HA -0.146 4.326 4.470 0.004 0.000 0.360 11 S C -0.213 174.408 174.600 0.035 0.000 1.023 11 S CA 0.278 58.495 58.200 0.028 0.000 1.114 11 S CB -1.096 62.114 63.200 0.017 0.000 0.907 11 S HN 0.347 nan 8.310 nan 0.000 0.470 12 L N 1.085 122.339 121.223 0.052 0.000 2.334 12 L HA 0.657 5.000 4.340 0.004 0.000 0.276 12 L C 0.485 177.505 176.870 0.249 0.000 1.014 12 L CA -0.930 53.960 54.840 0.083 0.000 0.815 12 L CB 1.536 43.566 42.059 -0.049 0.000 1.268 12 L HN 0.169 nan 8.230 nan 0.000 0.428 13 E N 0.680 121.022 120.200 0.236 0.000 2.664 13 E HA 0.300 4.652 4.350 0.004 0.000 0.245 13 E C -0.639 176.115 176.600 0.257 0.000 1.016 13 E CA -0.713 55.819 56.400 0.221 0.000 0.963 13 E CB 0.451 30.206 29.700 0.092 0.000 1.360 13 E HN 0.416 nan 8.360 nan 0.000 0.472 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.642 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