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 1ze9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHDSGY EVHHQK 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 D HA 0.000 4.728 4.640 0.146 0.000 0.175 1 D C 0.000 176.341 176.300 0.068 0.000 2.045 1 D CA 0.000 54.062 54.000 0.104 0.000 0.868 1 D CB 0.000 40.838 40.800 0.063 0.000 0.688 2 A N 0.934 123.787 122.820 0.054 0.000 1.873 2 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 2 A C 1.164 178.724 177.584 -0.039 0.000 1.193 2 A CA 2.130 54.172 52.037 0.008 0.000 0.629 2 A CB -0.186 18.820 19.000 0.009 0.000 0.826 2 A HN -0.092 8.100 8.150 0.069 0.000 0.447 3 E N -3.662 116.512 120.200 -0.043 0.000 2.201 3 E HA 0.010 4.225 4.350 -0.224 0.000 0.193 3 E C 0.460 176.960 176.600 -0.167 0.000 0.957 3 E CA 0.439 56.721 56.400 -0.197 0.000 0.858 3 E CB 0.399 29.915 29.700 -0.307 0.000 0.816 3 E HN -0.001 8.381 8.360 0.036 0.000 0.475 4 F N 1.611 121.605 119.950 0.073 0.000 2.573 4 F HA 0.226 4.840 4.527 0.146 0.000 0.349 4 F C -0.022 175.751 175.800 -0.045 0.000 1.213 4 F CA -1.260 56.770 58.000 0.050 0.000 1.300 4 F CB -1.030 37.983 39.000 0.022 0.000 1.661 4 F HN -0.188 8.265 8.300 0.255 0.000 0.616 5 R N 0.825 121.329 120.500 0.007 0.000 2.334 5 R HA 0.123 4.512 4.340 0.082 0.000 0.216 5 R C -0.586 175.807 176.300 0.155 0.000 0.905 5 R CA -0.481 55.637 56.100 0.030 0.000 1.064 5 R CB -0.172 30.123 30.300 -0.008 0.000 1.046 5 R HN -0.383 7.756 8.270 -0.138 0.048 0.508 6 H N -1.281 117.835 119.070 0.077 0.000 2.490 6 H HA 0.275 4.853 4.556 0.037 0.000 0.285 6 H C 0.112 175.410 175.328 -0.050 0.000 1.127 6 H CA -1.770 54.278 56.048 -0.000 0.000 0.993 6 H CB -0.176 29.594 29.762 0.013 0.000 1.653 6 H HN -0.074 8.119 8.280 -0.045 0.060 0.557 7 D N 0.671 121.138 120.400 0.112 0.000 2.264 7 D HA -0.180 4.516 4.640 0.093 0.000 0.208 7 D C 0.485 176.835 176.300 0.083 0.000 0.966 7 D CA 1.931 55.982 54.000 0.086 0.000 0.864 7 D CB -0.872 39.962 40.800 0.058 0.000 0.933 7 D HN 0.292 8.667 8.370 0.124 0.069 0.499 8 S N -0.660 115.090 115.700 0.082 0.000 2.660 8 S HA 0.101 4.602 4.470 0.051 0.000 0.227 8 S C -0.056 174.579 174.600 0.057 0.000 0.948 8 S CA -0.073 58.164 58.200 0.060 0.000 0.948 8 S CB -0.077 63.153 63.200 0.050 0.000 0.779 8 S HN -0.112 8.232 8.310 0.100 0.026 0.487 9 G N -0.039 108.807 108.800 0.077 0.000 3.876 9 G HA2 -0.060 3.936 3.960 0.061 0.000 0.249 9 G HA3 -0.060 3.912 3.960 0.021 0.000 0.249 9 G C -2.267 172.680 174.900 0.079 0.000 3.894 9 G CA 0.767 45.903 45.100 0.060 0.000 0.527 9 G HN -0.734 7.425 8.290 0.100 0.190 0.244 10 Y N 1.853 122.146 120.300 -0.013 0.000 2.425 10 Y HA -0.146 4.377 4.550 -0.046 0.000 0.331 10 Y C -0.400 175.480 175.900 -0.033 0.000 1.157 10 Y CA 1.193 59.279 58.100 -0.023 0.000 1.372 10 Y CB 0.741 39.194 38.460 -0.011 0.000 1.253 10 Y HN -0.101 8.323 8.280 0.240 0.000 0.536 11 E N 5.925 126.120 120.200 -0.009 0.000 2.449 11 E HA 0.164 4.556 4.350 0.070 0.000 0.254 11 E C -0.063 176.535 176.600 -0.005 0.000 0.907 11 E CA -1.204 55.164 56.400 -0.053 0.000 0.840 11 E CB 1.317 30.820 29.700 -0.328 0.000 1.459 11 E HN 0.073 8.219 8.360 -0.357 0.000 0.407 12 V N 1.103 120.984 119.914 -0.055 0.000 2.407 12 V HA -0.221 3.987 4.120 0.147 0.000 0.245 12 V C 0.809 176.946 176.094 0.072 0.000 1.041 12 V CA 2.151 64.484 62.300 0.056 0.000 1.040 12 V CB 0.160 32.010 31.823 0.045 0.000 0.671 12 V HN 0.109 8.228 8.190 -0.120 0.000 0.455 13 H N -3.705 115.400 119.070 0.058 0.000 2.545 13 H HA -0.154 4.402 4.556 -0.000 0.000 0.282 13 H C 0.347 175.639 175.328 -0.061 0.000 1.020 13 H CA 1.766 57.812 56.048 -0.004 0.000 1.243 13 H CB -0.756 28.992 29.762 -0.025 0.000 1.377 13 H HN 0.464 8.601 8.280 -0.237 0.000 0.581 14 H N -0.043 119.044 119.070 0.029 0.000 2.529 14 H HA 0.121 4.670 4.556 -0.013 0.000 0.277 14 H C -1.456 173.811 175.328 -0.101 0.000 1.004 14 H CA -0.662 55.301 56.048 -0.141 0.000 1.167 14 H CB 0.496 29.941 29.762 -0.528 0.000 1.445 14 H HN -0.575 7.499 8.280 -0.020 0.195 0.554 15 Q N -1.528 118.403 119.800 0.219 0.000 2.263 15 Q HA -0.226 4.431 4.340 0.528 0.000 0.289 15 Q C -0.411 175.727 176.000 0.230 0.000 1.061 15 Q CA 0.825 56.814 55.803 0.310 0.000 0.927 15 Q CB 0.687 29.554 28.738 0.214 0.000 1.154 15 Q HN -0.599 7.612 8.270 0.182 0.169 0.378 16 K N 0.000 120.585 120.400 0.308 0.000 2.780 16 K HA 0.000 4.413 4.320 0.156 0.000 0.191 16 K CA 0.000 56.432 56.287 0.242 0.000 0.838 16 K CB 0.000 32.672 32.500 0.286 0.000 1.064 16 K HN 0.000 8.491 8.250 0.401 0.000 0.543