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 2b5t_1_C 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.849 109.657 108.800 0.014 0.000 2.189 2 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.267 2 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.267 2 G C -0.330 174.584 174.900 0.022 0.000 0.975 2 G CA 0.832 45.941 45.100 0.014 0.000 0.644 2 G HN 1.380 nan 8.290 nan 0.000 0.537 3 L N 0.707 121.948 121.223 0.029 0.000 2.298 3 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 3 L C 0.704 177.610 176.870 0.059 0.000 1.013 3 L CA -0.914 53.951 54.840 0.042 0.000 0.824 3 L CB 1.437 43.516 42.059 0.033 0.000 1.221 3 L HN 0.065 nan 8.230 nan 0.000 0.418 4 R N 3.973 124.531 120.500 0.096 0.000 2.267 4 R HA 0.187 4.526 4.340 -0.000 0.000 0.319 4 R C -1.638 174.733 176.300 0.118 0.000 1.067 4 R CA -1.610 54.574 56.100 0.139 0.000 0.936 4 R CB 0.654 31.107 30.300 0.256 0.000 1.006 4 R HN 0.315 nan 8.270 nan 0.000 0.452 5 P HA -0.224 nan 4.420 nan 0.000 0.218 5 P C 0.524 177.798 177.300 -0.043 0.000 1.152 5 P CA 1.469 64.577 63.100 0.013 0.000 0.857 5 P CB 0.205 31.909 31.700 0.008 0.000 0.787 6 L N -4.328 116.844 121.223 -0.085 0.000 2.611 6 L HA 0.155 4.494 4.340 -0.000 0.000 0.229 6 L C 1.073 177.478 176.870 -0.775 0.000 1.137 6 L CA 0.286 54.897 54.840 -0.381 0.000 0.901 6 L CB -0.208 41.573 42.059 -0.463 0.000 1.098 6 L HN -0.022 nan 8.230 nan 0.000 0.456 7 F N -0.991 118.959 119.950 -0.000 0.000 1.885 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.228 7 F C 2.101 177.901 175.800 -0.000 0.000 1.217 7 F CA -0.237 57.763 58.000 -0.000 0.000 1.307 7 F CB -0.076 38.924 39.000 -0.000 0.000 1.822 7 F HN -0.275 nan 8.300 nan 0.000 0.336 8 E N 1.067 121.393 120.200 0.211 0.000 2.085 8 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 8 E C 1.754 178.389 176.600 0.059 0.000 0.994 8 E CA 1.244 57.709 56.400 0.108 0.000 0.801 8 E CB -0.179 29.571 29.700 0.084 0.000 0.743 8 E HN 0.047 nan 8.360 nan 0.000 0.453 9 K N 0.408 120.835 120.400 0.045 0.000 2.362 9 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 9 K C 0.789 177.386 176.600 -0.005 0.000 1.046 9 K CA 0.766 57.062 56.287 0.015 0.000 0.952 9 K CB 0.161 32.665 32.500 0.007 0.000 0.753 9 K HN 0.104 nan 8.250 nan 0.000 0.466 10 K N 0.260 120.650 120.400 -0.016 0.000 2.537 10 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 10 K C -0.417 176.174 176.600 -0.015 0.000 1.041 10 K CA -0.082 56.182 56.287 -0.037 0.000 1.090 10 K CB 0.652 33.096 32.500 -0.093 0.000 0.833 10 K HN -0.150 nan 8.250 nan 0.000 0.493 11 S N 1.289 116.997 115.700 0.014 0.000 3.491 11 S HA -0.171 4.299 4.470 -0.000 0.000 0.371 11 S C -0.273 174.351 174.600 0.040 0.000 0.980 11 S CA 0.638 58.856 58.200 0.029 0.000 1.204 11 S CB -1.141 62.068 63.200 0.016 0.000 0.915 11 S HN 0.348 nan 8.310 nan 0.000 0.482 12 L N 0.418 121.683 121.223 0.070 0.000 2.386 12 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 12 L C 0.725 177.757 176.870 0.270 0.000 0.993 12 L CA -0.709 54.198 54.840 0.112 0.000 0.819 12 L CB 1.644 43.709 42.059 0.011 0.000 1.294 12 L HN 0.201 nan 8.230 nan 0.000 0.414 13 E N 0.824 121.157 120.200 0.221 0.000 3.262 13 E HA 0.703 5.053 4.350 -0.000 0.000 0.257 13 E C -0.304 176.427 176.600 0.218 0.000 1.195 13 E CA -0.796 55.711 56.400 0.179 0.000 1.160 13 E CB 1.573 31.318 29.700 0.075 0.000 1.416 13 E HN 0.691 nan 8.360 nan 0.000 0.630 14 G N -0.073 108.726 108.800 -0.002 0.000 2.746 14 G HA2 0.467 4.427 3.960 -0.000 0.000 0.297 14 G HA3 0.467 4.427 3.960 -0.000 0.000 0.297 14 G C -1.014 173.885 174.900 -0.001 0.000 1.426 14 G CA -0.604 44.495 45.100 -0.001 0.000 0.989 14 G HN 0.179 nan 8.290 nan 0.000 0.520 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 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