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 2bp4_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 4.649 4.640 0.015 0.000 0.175 1 D C 0.000 176.340 176.300 0.066 0.000 2.045 1 D CA 0.000 54.019 54.000 0.032 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 A N 1.075 123.905 122.820 0.017 0.000 1.933 2 A HA -0.182 4.023 4.320 -0.191 0.000 0.218 2 A C 1.478 179.035 177.584 -0.046 0.000 1.175 2 A CA 2.667 54.657 52.037 -0.078 0.000 0.628 2 A CB -0.812 18.194 19.000 0.010 0.000 0.814 2 A HN 0.154 8.319 8.150 0.024 0.000 0.444 3 E N -1.351 118.906 120.200 0.095 0.000 2.058 3 E HA -0.352 4.114 4.350 0.192 0.000 0.194 3 E C 1.865 178.538 176.600 0.120 0.000 0.997 3 E CA 3.166 59.646 56.400 0.133 0.000 0.801 3 E CB -0.307 29.456 29.700 0.105 0.000 0.746 3 E HN 0.492 8.901 8.360 0.090 0.005 0.450 4 F N -0.377 119.564 119.950 -0.015 0.000 2.146 4 F HA -0.287 4.243 4.527 0.005 0.000 0.298 4 F C 1.635 177.419 175.800 -0.026 0.000 1.096 4 F CA 2.948 60.940 58.000 -0.013 0.000 1.275 4 F CB 0.020 39.007 39.000 -0.021 0.000 1.008 4 F HN -0.875 7.587 8.300 0.270 0.000 0.480 5 R N -0.879 119.594 120.500 -0.046 0.000 2.081 5 R HA -0.433 3.735 4.340 -0.286 0.000 0.235 5 R C 2.650 178.821 176.300 -0.216 0.000 1.131 5 R CA 3.873 59.853 56.100 -0.201 0.000 0.960 5 R CB -0.327 29.871 30.300 -0.171 0.000 0.856 5 R HN -0.248 8.099 8.270 0.129 0.000 0.436 6 H N -0.936 118.099 119.070 -0.058 0.000 2.357 6 H HA -0.120 4.417 4.556 -0.032 0.000 0.301 6 H C 2.213 177.505 175.328 -0.060 0.000 1.082 6 H CA 2.780 58.800 56.048 -0.045 0.000 1.342 6 H CB -0.316 29.429 29.762 -0.029 0.000 1.389 6 H HN 0.130 8.228 8.280 -0.171 0.080 0.511 7 D N -0.272 120.135 120.400 0.013 0.000 2.097 7 D HA -0.334 4.301 4.640 -0.008 0.000 0.195 7 D C 1.991 178.257 176.300 -0.057 0.000 0.989 7 D CA 3.701 57.682 54.000 -0.032 0.000 0.827 7 D CB -0.081 40.680 40.800 -0.065 0.000 0.966 7 D HN 0.168 8.537 8.370 -0.002 0.000 0.456 8 S N -0.728 114.821 115.700 -0.252 0.000 2.382 8 S HA -0.231 4.115 4.470 -0.206 0.000 0.228 8 S C 2.590 177.125 174.600 -0.109 0.000 1.027 8 S CA 3.217 61.252 58.200 -0.274 0.000 0.991 8 S CB -0.342 62.514 63.200 -0.573 0.000 0.823 8 S HN 0.253 8.207 8.310 -0.414 0.108 0.469 9 G N 0.928 109.691 108.800 -0.062 0.000 2.433 9 G HA2 -0.303 3.680 3.960 0.040 0.000 0.216 9 G HA3 -0.303 3.658 3.960 0.002 0.000 0.216 9 G C 0.676 175.624 174.900 0.081 0.000 1.186 9 G CA 2.083 47.194 45.100 0.018 0.000 0.779 9 G HN -0.094 7.953 8.290 -0.089 0.189 0.543 10 Y N 3.271 123.545 120.300 -0.044 0.000 2.145 10 Y HA -0.403 4.156 4.550 0.014 0.000 0.286 10 Y C 2.089 177.888 175.900 -0.170 0.000 1.145 10 Y CA 3.042 61.092 58.100 -0.083 0.000 1.148 10 Y CB 0.212 38.586 38.460 -0.144 0.000 0.981 10 Y HN 0.073 8.474 8.280 0.202 0.000 0.507 11 E N -1.808 118.364 120.200 -0.046 0.000 2.038 11 E HA -0.380 3.793 4.350 -0.295 0.000 0.195 11 E C 2.428 178.956 176.600 -0.119 0.000 1.000 11 E CA 3.379 59.700 56.400 -0.131 0.000 0.803 11 E CB -0.243 29.454 29.700 -0.004 0.000 0.750 11 E HN 0.048 8.481 8.360 0.121 0.000 0.448 12 V N -1.784 118.105 119.914 -0.042 0.000 2.667 12 V HA -0.236 3.985 4.120 -0.020 -0.113 0.252 12 V C 1.244 177.356 176.094 0.031 0.000 1.065 12 V CA 3.208 65.503 62.300 -0.008 0.000 1.083 12 V CB -0.047 31.774 31.823 -0.003 0.000 0.692 12 V HN -0.022 8.151 8.190 -0.028 0.000 0.468 13 H N -1.604 117.443 119.070 -0.039 0.000 2.421 13 H HA -0.306 4.253 4.556 0.004 0.000 0.298 13 H C 1.359 176.720 175.328 0.054 0.000 1.087 13 H CA 3.297 59.354 56.048 0.015 0.000 1.330 13 H CB 0.568 30.358 29.762 0.047 0.000 1.388 13 H HN -0.214 8.046 8.280 0.119 0.091 0.526 14 H N -2.132 116.750 119.070 -0.314 0.000 2.273 14 H HA -0.049 4.240 4.556 -0.446 0.000 0.311 14 H C 0.458 175.651 175.328 -0.225 0.000 1.057 14 H CA 1.383 57.221 56.048 -0.351 0.000 1.360 14 H CB 1.355 30.889 29.762 -0.380 0.000 1.414 14 H HN -0.618 7.538 8.280 0.001 0.124 0.516 15 Q N -0.605 119.187 119.800 -0.014 0.000 2.274 15 Q HA 0.178 4.495 4.340 -0.039 0.000 0.256 15 Q C -1.622 174.358 176.000 -0.033 0.000 0.927 15 Q CA -0.219 55.567 55.803 -0.029 0.000 0.939 15 Q CB 1.000 29.729 28.738 -0.015 0.000 1.201 15 Q HN -0.190 8.072 8.270 -0.013 0.000 0.426 16 K N 0.000 120.378 120.400 -0.036 0.000 2.780 16 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 16 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 16 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 16 K HN 0.000 8.226 8.250 -0.039 0.000 0.543