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 1idg_1_B DATA FIRST_RESID 181 DATA SEQUENCE YRGWKHWVYY TCCPDTPY 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 181 Y HA 0.000 4.476 4.550 -0.123 0.000 0.201 181 Y C 0.000 175.791 175.900 -0.182 0.000 1.272 181 Y CA 0.000 58.005 58.100 -0.158 0.000 1.940 181 Y CB 0.000 38.333 38.460 -0.211 0.000 1.050 182 R N 1.476 121.881 120.500 -0.158 0.000 3.753 182 R HA -0.198 3.802 4.340 -0.567 0.000 0.108 182 R C -1.267 175.000 176.300 -0.055 0.000 0.844 182 R CA 0.560 56.406 56.100 -0.423 0.000 0.820 182 R CB -0.033 29.725 30.300 -0.903 0.000 1.789 182 R HN 0.030 8.174 8.270 -0.210 0.000 0.216 183 G N 1.886 110.793 108.800 0.178 0.000 3.250 183 G HA2 0.131 4.382 3.960 0.485 0.000 0.235 183 G HA3 0.131 4.196 3.960 0.175 0.000 0.235 183 G C -1.871 173.172 174.900 0.238 0.000 3.899 183 G CA -0.038 45.239 45.100 0.296 0.000 0.435 183 G HN 0.595 9.027 8.290 0.236 0.000 0.310 184 W N 2.667 123.953 121.300 -0.023 0.000 3.079 184 W HA -0.165 4.469 4.660 -0.044 0.000 0.462 184 W C -1.390 175.103 176.519 -0.044 0.000 1.840 184 W CA -0.115 57.206 57.345 -0.039 0.000 0.460 184 W CB -1.578 27.855 29.460 -0.045 0.000 2.859 184 W HN 0.461 8.741 8.180 0.167 0.000 0.418 185 K N 6.096 126.388 120.400 -0.181 0.000 5.530 185 K HA -0.407 3.670 4.320 -0.406 0.000 0.493 185 K C -1.102 174.924 176.600 -0.956 0.000 1.192 185 K CA 1.003 56.937 56.287 -0.589 0.000 1.270 185 K CB -0.416 31.680 32.500 -0.672 0.000 1.888 185 K HN 0.153 8.372 8.250 -0.053 0.000 0.326 186 H N -1.009 117.578 119.070 -0.806 0.000 1.456 186 H HA -0.268 4.015 4.556 -0.454 0.000 0.090 186 H C -1.014 173.736 175.328 -0.963 0.000 1.131 186 H CA 1.019 56.698 56.048 -0.616 0.000 1.900 186 H CB 0.117 29.709 29.762 -0.285 0.000 2.256 186 H HN -0.186 7.744 8.280 -0.584 0.000 0.960 187 W N -0.743 120.017 121.300 -0.900 0.000 4.478 187 W HA 0.039 4.314 4.660 -0.643 0.000 0.466 187 W C -0.277 175.801 176.519 -0.735 0.000 3.462 187 W CA 0.891 57.710 57.345 -0.875 0.000 1.151 187 W CB 0.561 29.325 29.460 -1.161 0.000 2.118 187 W HN -0.158 7.173 8.180 -1.415 0.000 0.352 188 V N -6.183 113.336 119.914 -0.660 0.000 3.729 188 V HA -0.420 2.982 4.120 -1.197 0.000 0.531 188 V C -2.312 173.180 176.094 -1.003 0.000 0.682 188 V CA 0.468 62.299 62.300 -0.781 0.000 2.092 188 V CB -0.709 30.924 31.823 -0.317 0.000 2.495 188 V HN -0.135 7.645 8.190 -0.683 0.000 0.517 189 Y N -3.670 116.486 120.300 -0.241 0.000 3.140 189 Y HA -0.192 4.357 4.550 -0.001 0.000 0.168 189 Y C -1.232 174.642 175.900 -0.044 0.000 2.152 189 Y CA -0.270 57.782 58.100 -0.080 0.000 1.314 189 Y CB -2.259 36.192 38.460 -0.015 0.000 1.711 189 Y HN 0.254 8.367 8.280 -0.278 0.000 0.392 190 Y N -4.232 116.068 120.300 0.001 0.000 2.354 190 Y HA 0.342 4.891 4.550 -0.002 0.000 0.330 190 Y C 0.832 176.709 175.900 -0.038 0.000 1.011 190 Y CA -2.101 55.968 58.100 -0.051 0.000 1.099 190 Y CB 0.837 39.203 38.460 -0.158 0.000 1.179 190 Y HN -0.532 7.776 8.280 0.047 0.000 0.442 191 T N 0.328 114.963 114.554 0.135 0.000 2.903 191 T HA -0.471 3.910 4.350 0.051 0.000 0.263 191 T C 0.495 175.182 174.700 -0.022 0.000 1.100 191 T CA 0.935 63.063 62.100 0.048 0.000 1.135 191 T CB -0.383 68.501 68.868 0.026 0.000 0.807 191 T HN 0.247 8.574 8.240 0.146 0.000 0.542 192 C N 3.081 122.317 119.300 -0.107 0.000 2.568 192 C HA -0.234 4.083 4.460 -0.238 0.000 0.401 192 C C 0.369 175.289 174.990 -0.117 0.000 1.338 192 C CA -0.240 58.641 59.018 -0.229 0.000 1.721 192 C CB 0.028 27.442 27.740 -0.544 0.000 2.624 192 C HN -0.349 7.760 8.230 -0.066 0.081 0.614 193 C N 3.554 122.781 119.300 -0.122 0.000 3.827 193 C HA -0.184 4.228 4.460 -0.081 0.000 0.304 193 C C -1.591 173.374 174.990 -0.041 0.000 1.201 193 C CA -1.873 57.097 59.018 -0.080 0.000 2.253 193 C CB -3.342 24.348 27.740 -0.083 0.000 1.398 193 C HN 0.330 8.465 8.230 -0.158 0.000 0.601 194 P HA -0.015 4.401 4.420 -0.005 0.000 0.278 194 P C -1.017 176.279 177.300 -0.008 0.000 1.270 194 P CA -0.106 62.986 63.100 -0.013 0.000 0.800 194 P CB 0.741 32.434 31.700 -0.011 0.000 1.142 195 D N -3.399 117.004 120.400 0.005 0.000 2.338 195 D HA -0.060 4.587 4.640 0.011 0.000 0.208 195 D C 0.466 176.775 176.300 0.015 0.000 0.997 195 D CA 1.648 55.655 54.000 0.013 0.000 0.880 195 D CB 0.159 40.970 40.800 0.019 0.000 0.980 195 D HN 0.055 8.431 8.370 0.009 0.000 0.509 196 T N -0.733 113.833 114.554 0.020 0.000 2.940 196 T HA 0.362 4.731 4.350 0.032 0.000 0.288 196 T C -1.636 173.118 174.700 0.089 0.000 1.045 196 T CA -1.866 60.257 62.100 0.039 0.000 1.018 196 T CB 1.337 70.211 68.868 0.011 0.000 1.151 196 T HN -0.303 7.943 8.240 0.009 0.000 0.529 197 P HA 0.143 4.616 4.420 0.088 0.000 0.209 197 P C -0.642 176.755 177.300 0.161 0.000 1.185 197 P CA 0.118 63.282 63.100 0.106 0.000 0.902 197 P CB 0.135 31.870 31.700 0.058 0.000 0.750 198 Y N 0.000 120.299 120.300 -0.001 0.000 0.000 198 Y HA 0.000 4.549 4.550 -0.002 0.000 0.000 198 Y CA 0.000 58.099 58.100 -0.001 0.000 0.000 198 Y CB 0.000 38.459 38.460 -0.001 0.000 0.000 198 Y HN 0.000 8.347 8.280 0.111 0.000 0.000