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 3bew_1_F DATA FIRST_RESID 1 DATA SEQUENCE REVDEQLLSV 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 E N 0.767 120.967 120.200 -0.000 0.000 2.376 2 E HA 0.336 4.686 4.350 -0.000 0.000 0.254 2 E C -0.669 175.931 176.600 -0.000 0.000 1.213 2 E CA -0.395 56.005 56.400 -0.000 0.000 0.945 2 E CB 0.960 30.660 29.700 -0.000 0.000 1.057 2 E HN 0.290 8.650 8.360 -0.000 0.000 0.479 3 V N 1.428 121.342 119.914 -0.000 0.000 2.863 3 V HA 0.148 4.268 4.120 -0.000 0.000 0.307 3 V C 0.521 176.615 176.094 -0.000 0.000 1.061 3 V CA -0.855 61.445 62.300 -0.000 0.000 1.024 3 V CB 1.299 33.122 31.823 -0.000 0.000 1.049 3 V HN 0.725 8.915 8.190 -0.000 0.000 0.471 4 D N 2.848 123.248 120.400 -0.000 0.000 2.658 4 D HA -0.096 4.544 4.640 -0.000 0.000 0.230 4 D C 1.499 177.799 176.300 -0.000 0.000 1.118 4 D CA 0.344 54.344 54.000 -0.000 0.000 0.848 4 D CB 0.952 41.752 40.800 -0.000 0.000 1.160 4 D HN 0.850 9.220 8.370 -0.000 0.000 0.497 5 E N 3.963 124.163 120.200 -0.000 0.000 2.097 5 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 5 E C 1.442 178.042 176.600 -0.000 0.000 1.000 5 E CA 1.136 57.536 56.400 -0.000 0.000 0.804 5 E CB -0.389 29.311 29.700 -0.000 0.000 0.740 5 E HN 0.654 9.014 8.360 -0.000 0.000 0.454 6 Q N 0.503 120.303 119.800 -0.000 0.000 2.118 6 Q HA -0.154 4.186 4.340 -0.000 0.000 0.211 6 Q C 2.413 178.413 176.000 -0.000 0.000 0.998 6 Q CA 1.807 57.610 55.803 -0.000 0.000 0.872 6 Q CB -0.300 28.438 28.738 -0.000 0.000 0.925 6 Q HN 0.393 8.663 8.270 -0.000 0.000 0.414 7 L N 0.475 121.698 121.223 -0.000 0.000 2.622 7 L HA -0.076 4.264 4.340 -0.000 0.000 0.233 7 L C 1.255 178.125 176.870 -0.000 0.000 1.156 7 L CA 0.177 55.017 54.840 -0.000 0.000 0.866 7 L CB -0.060 41.999 42.059 -0.000 0.000 0.980 7 L HN 0.210 8.440 8.230 -0.000 0.000 0.448 8 L N -1.464 119.759 121.223 -0.000 0.000 2.818 8 L HA 0.189 4.529 4.340 -0.000 0.000 0.243 8 L C 0.720 177.590 176.870 -0.000 0.000 1.185 8 L CA -0.165 54.675 54.840 -0.000 0.000 0.988 8 L CB 0.299 42.358 42.059 -0.000 0.000 1.292 8 L HN -0.001 8.229 8.230 -0.000 0.000 0.519 9 S N 0.317 116.017 115.700 -0.000 0.000 2.528 9 S HA 0.488 4.958 4.470 -0.000 0.000 0.277 9 S C -0.170 174.430 174.600 -0.000 0.000 1.297 9 S CA -0.050 58.150 58.200 -0.000 0.000 1.052 9 S CB 1.753 64.953 63.200 -0.000 0.000 0.917 9 S HN 0.110 8.420 8.310 -0.000 0.000 0.492 10 V N 0.000 119.914 119.914 -0.000 0.000 2.409 10 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 10 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 10 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 10 V HN 0.000 8.190 8.190 -0.000 0.000 0.556