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_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.008 0.000 2.134 2 G N 0.986 109.794 108.800 0.013 0.000 2.189 2 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.267 2 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.267 2 G C -0.332 174.581 174.900 0.021 0.000 0.975 2 G CA 0.704 45.812 45.100 0.013 0.000 0.644 2 G HN 1.391 nan 8.290 nan 0.000 0.537 3 L N 0.959 122.199 121.223 0.028 0.000 2.295 3 L HA 0.477 4.814 4.340 -0.004 0.000 0.281 3 L C 0.778 177.681 176.870 0.056 0.000 1.018 3 L CA -0.919 53.945 54.840 0.039 0.000 0.841 3 L CB 1.264 43.342 42.059 0.031 0.000 1.218 3 L HN 0.075 nan 8.230 nan 0.000 0.424 4 R N 3.818 124.371 120.500 0.088 0.000 2.401 4 R HA 0.131 4.469 4.340 -0.004 0.000 0.299 4 R C -1.618 174.752 176.300 0.116 0.000 1.064 4 R CA -1.533 54.647 56.100 0.132 0.000 1.000 4 R CB 0.655 31.096 30.300 0.235 0.000 0.973 4 R HN 0.308 nan 8.270 nan 0.000 0.438 5 P HA -0.177 nan 4.420 nan 0.000 0.215 5 P C 0.602 177.885 177.300 -0.029 0.000 1.157 5 P CA 1.350 64.463 63.100 0.021 0.000 0.874 5 P CB 0.213 31.919 31.700 0.011 0.000 0.790 6 L N -3.717 117.464 121.223 -0.071 0.000 2.612 6 L HA 0.119 4.457 4.340 -0.004 0.000 0.230 6 L C 1.025 177.511 176.870 -0.640 0.000 1.140 6 L CA 0.416 55.060 54.840 -0.325 0.000 0.896 6 L CB -0.343 41.471 42.059 -0.410 0.000 1.065 6 L HN -0.017 nan 8.230 nan 0.000 0.447 7 F N -0.842 119.108 119.950 -0.000 0.000 1.901 7 F HA 0.125 4.652 4.527 -0.000 0.000 0.224 7 F C 2.096 177.896 175.800 -0.000 0.000 1.236 7 F CA -0.263 57.737 58.000 -0.000 0.000 1.304 7 F CB -0.157 38.843 39.000 -0.000 0.000 1.866 7 F HN -0.284 nan 8.300 nan 0.000 0.262 8 E N 1.078 121.409 120.200 0.218 0.000 2.097 8 E HA -0.186 4.162 4.350 -0.004 0.000 0.196 8 E C 1.714 178.353 176.600 0.066 0.000 1.000 8 E CA 1.676 58.143 56.400 0.112 0.000 0.804 8 E CB -0.255 29.494 29.700 0.081 0.000 0.740 8 E HN 0.264 nan 8.360 nan 0.000 0.454 9 K N 0.025 120.457 120.400 0.052 0.000 2.288 9 K HA -0.016 4.301 4.320 -0.004 0.000 0.201 9 K C 1.443 178.045 176.600 0.003 0.000 1.048 9 K CA 0.778 57.078 56.287 0.022 0.000 0.956 9 K CB 0.117 32.626 32.500 0.015 0.000 0.746 9 K HN -0.035 nan 8.250 nan 0.000 0.461 10 K N -0.091 120.304 120.400 -0.008 0.000 2.358 10 K HA 0.136 4.454 4.320 -0.004 0.000 0.197 10 K C -0.122 176.473 176.600 -0.009 0.000 1.025 10 K CA 0.077 56.346 56.287 -0.030 0.000 1.104 10 K CB 0.737 33.187 32.500 -0.083 0.000 0.855 10 K HN -0.104 nan 8.250 nan 0.000 0.531 11 S N 0.798 116.510 115.700 0.019 0.000 3.672 11 S HA -0.132 4.335 4.470 -0.004 0.000 0.319 11 S C -0.251 174.376 174.600 0.045 0.000 1.151 11 S CA 0.471 58.690 58.200 0.032 0.000 0.911 11 S CB -1.432 61.778 63.200 0.017 0.000 0.939 11 S HN 0.282 nan 8.310 nan 0.000 0.524 12 L N 0.459 121.723 121.223 0.069 0.000 2.334 12 L HA 0.593 4.931 4.340 -0.004 0.000 0.273 12 L C 0.885 177.923 176.870 0.281 0.000 1.013 12 L CA -0.745 54.163 54.840 0.112 0.000 0.816 12 L CB 1.469 43.530 42.059 0.003 0.000 1.278 12 L HN 0.188 nan 8.230 nan 0.000 0.431 13 E N 0.690 121.041 120.200 0.252 0.000 2.875 13 E HA 0.775 5.122 4.350 -0.004 0.000 0.208 13 E C -0.498 176.229 176.600 0.212 0.000 0.712 13 E CA -0.901 55.621 56.400 0.203 0.000 1.321 13 E CB 1.469 31.218 29.700 0.082 0.000 1.796 13 E HN 0.708 nan 8.360 nan 0.000 0.410 14 G N 0.353 109.151 108.800 -0.003 0.000 2.414 14 G HA2 0.199 4.157 3.960 -0.004 0.000 0.213 14 G HA3 0.199 4.157 3.960 -0.004 0.000 0.213 14 G C -1.302 173.597 174.900 -0.002 0.000 1.444 14 G CA -0.816 44.283 45.100 -0.002 0.000 1.076 14 G HN 0.187 nan 8.290 nan 0.000 0.638 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535