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 2hwl_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLES 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 0.000 174.996 174.990 0.009 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 1.151 109.956 108.800 0.009 0.000 2.189 2 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.267 2 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.267 2 G C -0.244 174.664 174.900 0.014 0.000 0.975 2 G CA 0.790 45.895 45.100 0.007 0.000 0.644 2 G HN 1.388 nan 8.290 nan 0.000 0.537 3 L N 1.237 122.474 121.223 0.023 0.000 2.295 3 L HA 0.459 4.799 4.340 -0.001 0.000 0.281 3 L C 0.834 177.736 176.870 0.052 0.000 1.018 3 L CA -0.917 53.944 54.840 0.036 0.000 0.841 3 L CB 1.124 43.201 42.059 0.030 0.000 1.218 3 L HN 0.100 nan 8.230 nan 0.000 0.424 4 R N 3.746 124.294 120.500 0.080 0.000 2.442 4 R HA 0.121 4.461 4.340 -0.001 0.000 0.291 4 R C -1.577 174.800 176.300 0.127 0.000 1.069 4 R CA -1.522 54.652 56.100 0.123 0.000 1.022 4 R CB 0.463 30.880 30.300 0.194 0.000 0.976 4 R HN 0.311 nan 8.270 nan 0.000 0.443 5 P HA -0.159 nan 4.420 nan 0.000 0.218 5 P C 0.535 177.845 177.300 0.017 0.000 1.148 5 P CA 1.310 64.438 63.100 0.047 0.000 0.822 5 P CB 0.227 31.947 31.700 0.034 0.000 0.784 6 L N -4.030 117.210 121.223 0.029 0.000 2.628 6 L HA 0.209 4.549 4.340 -0.001 0.000 0.229 6 L C 1.003 177.576 176.870 -0.494 0.000 1.137 6 L CA 0.214 54.937 54.840 -0.195 0.000 0.909 6 L CB -0.182 41.736 42.059 -0.236 0.000 1.137 6 L HN -0.038 nan 8.230 nan 0.000 0.470 7 F N -0.794 119.156 119.950 -0.000 0.000 1.921 7 F HA 0.131 4.658 4.527 -0.000 0.000 0.221 7 F C 2.037 177.837 175.800 -0.000 0.000 1.250 7 F CA -0.318 57.682 58.000 -0.000 0.000 1.296 7 F CB -0.081 38.919 39.000 -0.000 0.000 1.897 7 F HN -0.290 nan 8.300 nan 0.000 0.209 8 E N 1.236 121.570 120.200 0.224 0.000 2.086 8 E HA -0.190 4.160 4.350 -0.001 0.000 0.200 8 E C 1.747 178.387 176.600 0.067 0.000 1.012 8 E CA 1.537 58.004 56.400 0.112 0.000 0.812 8 E CB -0.256 29.493 29.700 0.082 0.000 0.743 8 E HN 0.090 nan 8.360 nan 0.000 0.453 9 K N 0.409 120.845 120.400 0.060 0.000 2.360 9 K HA -0.095 4.225 4.320 -0.001 0.000 0.201 9 K C 0.837 177.441 176.600 0.007 0.000 1.046 9 K CA 0.953 57.257 56.287 0.028 0.000 0.940 9 K CB 0.034 32.548 32.500 0.024 0.000 0.748 9 K HN 0.155 nan 8.250 nan 0.000 0.465 10 K N 0.065 120.463 120.400 -0.003 0.000 2.537 10 K HA 0.148 4.468 4.320 -0.001 0.000 0.206 10 K C -0.224 176.366 176.600 -0.017 0.000 1.041 10 K CA -0.066 56.204 56.287 -0.030 0.000 1.090 10 K CB 0.707 33.160 32.500 -0.080 0.000 0.833 10 K HN -0.136 nan 8.250 nan 0.000 0.493 11 S N 0.794 116.500 115.700 0.011 0.000 3.521 11 S HA -0.155 4.315 4.470 -0.001 0.000 0.328 11 S C -0.246 174.371 174.600 0.029 0.000 1.165 11 S CA 0.659 58.872 58.200 0.021 0.000 0.941 11 S CB -0.854 62.352 63.200 0.009 0.000 0.951 11 S HN 0.191 nan 8.310 nan 0.000 0.539 12 L N 0.919 122.167 121.223 0.041 0.000 2.334 12 L HA 0.679 5.018 4.340 -0.001 0.000 0.273 12 L C 0.715 177.724 176.870 0.231 0.000 1.013 12 L CA -0.242 54.637 54.840 0.066 0.000 0.816 12 L CB 1.207 43.223 42.059 -0.072 0.000 1.278 12 L HN 0.205 nan 8.230 nan 0.000 0.431 13 E N 0.307 120.653 120.200 0.242 0.000 2.672 13 E HA 0.868 5.217 4.350 -0.001 0.000 0.235 13 E C -0.698 176.100 176.600 0.331 0.000 0.906 13 E CA -0.466 56.084 56.400 0.251 0.000 0.973 13 E CB 1.652 31.418 29.700 0.110 0.000 1.478 13 E HN 0.697 nan 8.360 nan 0.000 0.430 14 S N 0.000 115.696 115.700 -0.006 0.000 2.498 14 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 14 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 14 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 14 S HN 0.000 nan 8.310 nan 0.000 0.517