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 3gch_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 -0.095 108.705 108.800 -0.000 0.000 2.216 2 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.269 2 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.269 2 G C 0.277 175.177 174.900 -0.000 0.000 0.981 2 G CA 1.056 46.156 45.100 -0.000 0.000 0.658 2 G HN 2.595 10.885 8.290 -0.000 0.000 0.539 3 V N 0.078 119.992 119.914 -0.000 0.000 2.266 3 V HA 0.701 4.821 4.120 -0.000 0.000 0.271 3 V C -0.982 175.112 176.094 -0.000 0.000 1.032 3 V CA -1.987 60.313 62.300 -0.000 0.000 0.806 3 V CB 0.857 32.680 31.823 -0.000 0.000 1.052 3 V HN 0.126 8.316 8.190 -0.000 0.000 0.449 4 P HA 0.297 4.717 4.420 -0.000 0.000 0.272 4 P C 0.849 178.149 177.300 -0.000 0.000 1.248 4 P CA 0.376 63.476 63.100 -0.000 0.000 0.799 4 P CB 0.873 32.573 31.700 -0.000 0.000 0.997 5 A N 0.320 123.140 122.820 -0.000 0.000 1.997 5 A HA 0.109 4.429 4.320 -0.000 0.000 0.212 5 A C 0.803 178.387 177.584 -0.000 0.000 1.178 5 A CA 0.651 52.688 52.037 -0.000 0.000 0.698 5 A CB -0.158 18.842 19.000 -0.000 0.000 0.842 5 A HN 0.424 8.574 8.150 -0.000 0.000 0.458 6 I N 1.898 122.468 120.570 -0.000 0.000 2.328 6 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 6 I C -0.650 175.467 176.117 -0.000 0.000 1.012 6 I CA -0.684 60.615 61.300 -0.000 0.000 1.195 6 I CB 0.508 38.508 38.000 -0.000 0.000 1.350 6 I HN 0.266 8.476 8.210 -0.000 0.000 0.464 7 Q N 6.790 126.590 119.800 -0.000 0.000 2.293 7 Q HA 0.294 4.634 4.340 -0.000 0.000 0.263 7 Q C -1.991 174.009 176.000 -0.000 0.000 1.002 7 Q CA -1.534 54.269 55.803 -0.000 0.000 0.910 7 Q CB 0.414 29.152 28.738 -0.000 0.000 1.185 7 Q HN 0.360 8.630 8.270 -0.000 0.000 0.401 8 P HA 0.023 4.443 4.420 -0.000 0.000 0.266 8 P C -0.621 176.679 177.300 -0.000 0.000 1.193 8 P CA -0.014 63.086 63.100 -0.000 0.000 0.770 8 P CB 0.518 32.218 31.700 -0.000 0.000 0.836 9 V N 3.455 123.369 119.914 -0.000 0.000 2.604 9 V HA 0.367 4.487 4.120 -0.000 0.000 0.305 9 V C 0.006 176.100 176.094 -0.000 0.000 1.043 9 V CA -0.573 61.727 62.300 -0.000 0.000 0.888 9 V CB 1.632 33.455 31.823 -0.000 0.000 0.995 9 V HN 0.310 8.500 8.190 -0.000 0.000 0.429 10 L N 4.903 126.126 121.223 -0.000 0.000 2.353 10 L HA 0.893 5.233 4.340 -0.000 0.000 0.270 10 L C 0.197 177.067 176.870 -0.000 0.000 1.003 10 L CA 0.304 55.144 54.840 -0.000 0.000 0.862 10 L CB 0.871 42.930 42.059 -0.000 0.000 1.221 10 L HN 0.936 9.166 8.230 -0.000 0.000 0.430 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000