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 2vjz_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.862 174.900 -0.064 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 I N 0.470 120.779 120.570 -0.435 0.000 2.248 2 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 2 I C 2.351 178.286 176.117 -0.302 0.000 1.107 2 I CA 1.577 62.407 61.300 -0.784 0.000 1.373 2 I CB 0.020 37.264 38.000 -1.261 0.000 1.055 2 I HN 0.293 8.503 8.210 -0.000 0.000 0.418 3 V N 1.073 120.867 119.914 -0.199 0.000 2.358 3 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 3 V C 2.335 178.392 176.094 -0.061 0.000 1.047 3 V CA 2.053 64.288 62.300 -0.109 0.000 1.035 3 V CB -0.627 31.147 31.823 -0.081 0.000 0.658 3 V HN 0.433 8.623 8.190 -0.000 0.000 0.452 4 E N -0.172 120.002 120.200 -0.043 0.000 2.077 4 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 4 E C 2.161 178.765 176.600 0.006 0.000 0.989 4 E CA 1.447 57.842 56.400 -0.010 0.000 0.800 4 E CB -0.289 29.415 29.700 0.006 0.000 0.746 4 E HN 0.662 9.022 8.360 -0.000 0.000 0.452 5 Q N -0.888 118.922 119.800 0.017 0.000 2.137 5 Q HA -0.042 4.297 4.340 -0.001 0.000 0.198 5 Q C 0.820 176.841 176.000 0.035 0.000 0.960 5 Q CA 1.352 57.189 55.803 0.055 0.000 0.847 5 Q CB 0.199 29.024 28.738 0.146 0.000 0.915 5 Q HN 0.350 8.620 8.270 -0.000 0.000 0.448 6 c N -0.825 117.773 118.600 -0.004 0.000 3.243 6 c HA 0.345 4.914 4.570 -0.001 0.000 0.286 6 c C 1.740 175.820 174.090 -0.017 0.000 1.373 6 c CA -0.819 55.509 56.329 -0.003 0.000 1.749 6 c CB -0.763 41.736 42.510 -0.018 0.000 2.313 6 c HN 0.612 8.842 8.230 -0.000 0.000 0.644 7 C N 1.051 120.339 119.300 -0.020 0.000 2.525 7 C HA 0.018 4.478 4.460 -0.001 0.000 0.291 7 C C 2.733 177.718 174.990 -0.008 0.000 1.351 7 C CA 1.444 60.451 59.018 -0.019 0.000 1.771 7 C CB -1.021 26.703 27.740 -0.026 0.000 2.177 7 C HN 0.749 8.979 8.230 -0.000 0.000 0.510 8 T N -0.980 113.572 114.554 -0.003 0.000 3.044 8 T HA 0.130 4.479 4.350 -0.001 0.000 0.250 8 T C 0.532 175.236 174.700 0.007 0.000 1.081 8 T CA 0.551 62.652 62.100 0.002 0.000 1.040 8 T CB -0.124 68.746 68.868 0.002 0.000 0.962 8 T HN 0.509 8.749 8.240 -0.000 0.000 0.506 9 S N 0.478 116.185 115.700 0.011 0.000 2.632 9 S HA 0.726 5.196 4.470 -0.001 0.000 0.289 9 S C -0.709 173.903 174.600 0.021 0.000 1.115 9 S CA -1.181 57.030 58.200 0.017 0.000 0.889 9 S CB 1.246 64.459 63.200 0.022 0.000 1.116 9 S HN 0.284 8.594 8.310 -0.000 0.000 0.486 10 I N 1.295 121.880 120.570 0.025 0.000 2.352 10 I HA 0.232 4.401 4.170 -0.001 0.000 0.290 10 I C -0.335 175.808 176.117 0.043 0.000 1.036 10 I CA -0.479 60.838 61.300 0.028 0.000 1.336 10 I CB 0.390 38.406 38.000 0.026 0.000 1.407 10 I HN 0.582 8.792 8.210 -0.000 0.000 0.497 11 c N 5.693 124.323 118.600 0.050 0.000 2.394 11 c HA 0.294 4.863 4.570 -0.001 0.000 0.362 11 c C 1.112 175.241 174.090 0.064 0.000 1.268 11 c CA -0.674 55.699 56.329 0.073 0.000 1.828 11 c CB -0.228 42.343 42.510 0.100 0.000 2.442 11 c HN 0.893 9.123 8.230 -0.000 0.000 0.549 12 S N 4.616 120.366 115.700 0.083 0.000 2.596 12 S HA 0.106 4.575 4.470 -0.001 0.000 0.260 12 S C 1.374 175.986 174.600 0.019 0.000 1.336 12 S CA -0.535 57.713 58.200 0.080 0.000 0.993 12 S CB 0.364 63.679 63.200 0.190 0.000 0.923 12 S HN 0.741 9.051 8.310 -0.000 0.000 0.567 13 L N 0.743 121.906 121.223 -0.100 0.000 2.064 13 L HA -0.188 4.151 4.340 -0.001 0.000 0.216 13 L C 1.931 178.639 176.870 -0.270 0.000 1.077 13 L CA 2.277 56.967 54.840 -0.250 0.000 0.766 13 L CB -1.903 39.882 42.059 -0.457 0.000 0.890 13 L HN 0.868 9.098 8.230 -0.000 0.000 0.435 14 Y N 0.461 120.770 120.300 0.015 0.000 2.242 14 Y HA -0.189 4.360 4.550 -0.002 0.000 0.291 14 Y C 2.932 178.831 175.900 -0.002 0.000 1.137 14 Y CA 1.660 59.762 58.100 0.004 0.000 1.181 14 Y CB -0.540 37.920 38.460 0.000 0.000 0.989 14 Y HN 0.343 8.623 8.280 -0.000 0.000 0.527 15 Q N -0.364 119.520 119.800 0.140 0.000 2.137 15 Q HA -0.062 4.277 4.340 -0.001 0.000 0.198 15 Q C 2.161 178.210 176.000 0.081 0.000 0.960 15 Q CA 0.899 56.756 55.803 0.090 0.000 0.847 15 Q CB -0.146 28.660 28.738 0.114 0.000 0.915 15 Q HN 0.482 8.752 8.270 -0.000 0.000 0.448 16 L N 0.671 121.958 121.223 0.107 0.000 2.141 16 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 16 L C 2.004 178.940 176.870 0.111 0.000 1.094 16 L CA 0.977 55.925 54.840 0.179 0.000 0.763 16 L CB -0.261 41.856 42.059 0.096 0.000 0.908 16 L HN 0.257 8.487 8.230 -0.000 0.000 0.437 17 E N -0.010 120.198 120.200 0.014 0.000 2.209 17 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 17 E C 1.713 178.271 176.600 -0.069 0.000 0.993 17 E CA 1.030 57.420 56.400 -0.016 0.000 0.819 17 E CB -0.171 29.518 29.700 -0.017 0.000 0.745 17 E HN 0.392 8.752 8.360 -0.000 0.000 0.477 18 N N 0.234 118.825 118.700 -0.182 0.000 2.192 18 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 18 N C 0.889 176.147 175.510 -0.420 0.000 1.013 18 N CA 1.227 54.059 53.050 -0.364 0.000 0.863 18 N CB -0.104 38.019 38.487 -0.606 0.000 0.990 18 N HN 0.221 8.601 8.380 -0.000 0.000 0.430 19 Y N -0.638 119.664 120.300 0.004 0.000 2.466 19 Y HA 0.280 4.831 4.550 0.001 0.000 0.272 19 Y C 0.917 176.815 175.900 -0.002 0.000 1.169 19 Y CA -0.723 57.378 58.100 0.001 0.000 1.285 19 Y CB -0.507 37.952 38.460 -0.001 0.000 1.078 19 Y HN -0.020 8.260 8.280 -0.000 0.000 0.523 20 C N 1.226 120.573 119.300 0.078 0.000 2.595 20 C HA 0.164 4.624 4.460 -0.001 0.000 0.384 20 C C 1.040 176.048 174.990 0.030 0.000 1.289 20 C CA -0.987 58.060 59.018 0.049 0.000 2.372 20 C CB -0.128 27.625 27.740 0.022 0.000 2.593 20 C HN 0.369 8.599 8.230 -0.000 0.000 0.639 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.060 53.050 0.017 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 8.380 8.380 -0.000 0.000 0.667