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 3hkj_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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.900 109.707 108.800 0.013 0.000 2.220 2 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.269 2 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.269 2 G C -0.220 174.692 174.900 0.020 0.000 0.977 2 G CA 0.735 45.843 45.100 0.012 0.000 0.634 2 G HN 1.363 nan 8.290 nan 0.000 0.539 3 L N 1.332 122.571 121.223 0.026 0.000 2.264 3 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 3 L C 0.880 177.782 176.870 0.053 0.000 1.039 3 L CA -0.845 54.017 54.840 0.037 0.000 0.829 3 L CB 1.084 43.161 42.059 0.030 0.000 1.211 3 L HN 0.085 nan 8.230 nan 0.000 0.427 4 R N 4.036 124.585 120.500 0.082 0.000 2.370 4 R HA 0.098 4.438 4.340 -0.000 0.000 0.309 4 R C -1.519 174.850 176.300 0.114 0.000 1.059 4 R CA -1.509 54.664 56.100 0.122 0.000 0.981 4 R CB 0.598 31.023 30.300 0.209 0.000 0.972 4 R HN 0.319 nan 8.270 nan 0.000 0.437 5 P HA -0.191 nan 4.420 nan 0.000 0.216 5 P C 0.482 177.772 177.300 -0.016 0.000 1.153 5 P CA 1.408 64.525 63.100 0.027 0.000 0.858 5 P CB 0.220 31.931 31.700 0.018 0.000 0.789 6 L N -4.023 117.178 121.223 -0.037 0.000 2.653 6 L HA 0.196 4.536 4.340 -0.000 0.000 0.231 6 L C 0.930 177.434 176.870 -0.609 0.000 1.153 6 L CA 0.184 54.856 54.840 -0.279 0.000 0.933 6 L CB -0.212 41.646 42.059 -0.335 0.000 1.175 6 L HN -0.032 nan 8.230 nan 0.000 0.473 7 F N -0.911 119.039 119.950 -0.000 0.000 1.885 7 F HA 0.120 4.647 4.527 -0.000 0.000 0.228 7 F C 2.076 177.876 175.800 -0.000 0.000 1.217 7 F CA -0.190 57.810 58.000 -0.000 0.000 1.307 7 F CB 0.049 39.049 39.000 -0.000 0.000 1.822 7 F HN -0.264 nan 8.300 nan 0.000 0.336 8 E N 1.147 121.475 120.200 0.214 0.000 2.077 8 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 8 E C 1.774 178.412 176.600 0.064 0.000 0.989 8 E CA 1.344 57.810 56.400 0.111 0.000 0.800 8 E CB -0.158 29.591 29.700 0.082 0.000 0.746 8 E HN 0.147 nan 8.360 nan 0.000 0.452 9 K N 0.403 120.834 120.400 0.052 0.000 2.280 9 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 9 K C 0.902 177.504 176.600 0.004 0.000 1.047 9 K CA 0.880 57.180 56.287 0.022 0.000 0.942 9 K CB 0.068 32.577 32.500 0.015 0.000 0.739 9 K HN 0.098 nan 8.250 nan 0.000 0.457 10 K N 0.434 120.831 120.400 -0.006 0.000 2.537 10 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 10 K C -0.227 176.367 176.600 -0.010 0.000 1.041 10 K CA -0.074 56.196 56.287 -0.028 0.000 1.090 10 K CB 0.738 33.190 32.500 -0.079 0.000 0.833 10 K HN -0.119 nan 8.250 nan 0.000 0.493 11 S N 0.986 116.696 115.700 0.018 0.000 3.419 11 S HA -0.173 4.297 4.470 -0.000 0.000 0.350 11 S C 0.030 174.657 174.600 0.045 0.000 1.128 11 S CA 0.684 58.903 58.200 0.031 0.000 0.999 11 S CB -1.330 61.880 63.200 0.017 0.000 0.923 11 S HN 0.360 nan 8.310 nan 0.000 0.522 12 L N 0.388 121.650 121.223 0.065 0.000 2.331 12 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 12 L C 0.849 177.891 176.870 0.287 0.000 1.022 12 L CA -0.618 54.285 54.840 0.106 0.000 0.812 12 L CB 1.350 43.396 42.059 -0.023 0.000 1.257 12 L HN 0.175 nan 8.230 nan 0.000 0.435 13 E N 0.299 120.656 120.200 0.261 0.000 2.950 13 E HA 0.207 4.557 4.350 -0.000 0.000 0.234 13 E C -0.893 175.854 176.600 0.244 0.000 0.936 13 E CA -0.946 55.585 56.400 0.217 0.000 1.114 13 E CB 0.674 30.429 29.700 0.091 0.000 1.555 13 E HN 0.502 nan 8.360 nan 0.000 0.488 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