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 4cha_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.468 109.268 108.800 -0.000 0.000 2.187 2 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.261 2 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.261 2 G C -0.159 174.741 174.900 -0.000 0.000 1.000 2 G CA 0.552 45.652 45.100 -0.000 0.000 0.718 2 G HN 2.038 10.328 8.290 -0.000 0.000 0.519 3 V N 1.366 121.280 119.914 -0.000 0.000 2.327 3 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 3 V C -1.492 174.602 176.094 -0.000 0.000 1.019 3 V CA -1.480 60.820 62.300 -0.000 0.000 0.814 3 V CB 1.265 33.088 31.823 -0.000 0.000 1.040 3 V HN 0.237 8.427 8.190 -0.000 0.000 0.440 4 P HA 0.276 4.696 4.420 -0.000 0.000 0.268 4 P C 0.998 178.298 177.300 -0.000 0.000 1.205 4 P CA -0.058 63.042 63.100 -0.000 0.000 0.771 4 P CB 1.129 32.829 31.700 -0.000 0.000 0.858 5 A N 2.946 125.766 122.820 -0.000 0.000 1.930 5 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 5 A C 0.986 178.570 177.584 -0.000 0.000 1.175 5 A CA 0.958 52.995 52.037 -0.000 0.000 0.627 5 A CB -0.699 18.301 19.000 -0.000 0.000 0.815 5 A HN 0.583 8.733 8.150 -0.000 0.000 0.443 6 I N 1.134 121.704 120.570 -0.000 0.000 2.307 6 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 6 I C -0.576 175.541 176.117 -0.000 0.000 1.054 6 I CA -0.360 60.940 61.300 -0.000 0.000 1.218 6 I CB 1.210 39.210 38.000 -0.000 0.000 1.398 6 I HN 0.282 8.492 8.210 -0.000 0.000 0.475 7 Q N 7.046 126.846 119.800 -0.000 0.000 2.337 7 Q HA 0.203 4.543 4.340 -0.000 0.000 0.270 7 Q C -2.106 173.894 176.000 -0.000 0.000 1.002 7 Q CA -1.463 54.340 55.803 -0.000 0.000 0.888 7 Q CB -0.064 28.674 28.738 -0.000 0.000 1.222 7 Q HN 0.358 8.628 8.270 -0.000 0.000 0.400 8 P HA -0.014 4.406 4.420 -0.000 0.000 0.265 8 P C -1.233 176.067 177.300 -0.000 0.000 1.193 8 P CA 0.026 63.126 63.100 -0.000 0.000 0.765 8 P CB 0.530 32.230 31.700 -0.000 0.000 0.823 9 V N 4.759 124.673 119.914 -0.000 0.000 2.409 9 V HA 0.643 4.763 4.120 -0.000 0.000 0.291 9 V C -0.086 176.008 176.094 -0.000 0.000 1.020 9 V CA -0.273 62.027 62.300 -0.000 0.000 0.848 9 V CB 1.087 32.910 31.823 -0.000 0.000 0.990 9 V HN 0.478 8.668 8.190 -0.000 0.000 0.430 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502