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 1wa7_1_B DATA FIRST_RESID 170 DATA SEQUENCE WDPGMPTPPL PPRPANLGER QA 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 170 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 170 W C 0.000 176.519 176.519 -0.000 0.000 1.175 170 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 170 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 171 D N -1.462 119.155 120.400 0.362 0.000 2.020 171 D HA -0.078 4.621 4.640 0.098 0.000 0.321 171 D C -0.337 176.116 176.300 0.255 0.000 1.334 171 D CA 0.462 54.577 54.000 0.192 0.000 1.243 171 D CB -1.328 39.502 40.800 0.049 0.000 2.339 171 D HN -0.022 8.657 8.370 0.515 0.000 0.357 172 P HA 0.011 4.487 4.420 0.094 0.000 0.199 172 P C -0.189 177.177 177.300 0.110 0.000 1.169 172 P CA 0.501 63.673 63.100 0.119 0.000 0.900 172 P CB 0.716 32.466 31.700 0.083 0.000 0.733 173 G N -1.674 107.169 108.800 0.071 0.000 2.164 173 G HA2 -0.084 3.863 3.960 -0.022 0.000 0.212 173 G HA3 -0.084 3.856 3.960 -0.033 0.000 0.212 173 G C -0.643 174.253 174.900 -0.007 0.000 1.031 173 G CA -0.343 44.757 45.100 -0.002 0.000 0.730 173 G HN -0.120 8.215 8.290 0.075 0.000 0.501 174 M N -2.496 117.109 119.600 0.008 0.000 2.297 174 M HA 0.259 4.735 4.480 -0.007 0.000 0.241 174 M C -2.893 173.410 176.300 0.006 0.000 1.106 174 M CA -1.561 53.741 55.300 0.003 0.000 0.809 174 M CB 0.210 32.816 32.600 0.009 0.000 2.236 174 M HN -0.436 7.867 8.290 0.021 0.000 0.362 175 P HA 0.490 4.915 4.420 0.008 0.000 0.284 175 P C -1.648 175.652 177.300 0.000 0.000 1.287 175 P CA -0.083 63.019 63.100 0.003 0.000 0.824 175 P CB 0.927 32.628 31.700 0.002 0.000 1.180 176 T N -2.108 112.447 114.554 0.002 0.000 4.206 176 T HA 0.073 4.422 4.350 -0.002 0.000 0.333 176 T C -2.293 172.407 174.700 0.001 0.000 0.757 176 T CA -0.740 61.360 62.100 0.000 0.000 0.935 176 T CB -0.227 68.642 68.868 0.000 0.000 1.233 176 T HN -0.276 7.966 8.240 0.004 0.000 0.454 177 P HA 0.313 4.735 4.420 0.002 0.000 0.274 177 P C -2.094 175.206 177.300 0.001 0.000 1.237 177 P CA -0.625 62.476 63.100 0.001 0.000 0.793 177 P CB -0.385 31.315 31.700 0.001 0.000 0.977 178 P HA 0.070 4.491 4.420 0.001 0.000 0.271 178 P C -1.328 175.973 177.300 0.001 0.000 1.216 178 P CA -0.168 62.933 63.100 0.001 0.000 0.776 178 P CB 0.705 32.406 31.700 0.002 0.000 0.881 179 L N 2.389 123.612 121.223 0.000 0.000 2.479 179 L HA 0.290 4.629 4.340 -0.000 0.000 0.249 179 L C -0.763 176.107 176.870 0.000 0.000 1.178 179 L CA -1.796 53.044 54.840 -0.000 0.000 0.811 179 L CB -1.835 40.224 42.059 -0.000 0.000 1.187 179 L HN -0.138 8.092 8.230 0.000 0.000 0.480 180 P HA 0.255 4.675 4.420 0.000 0.000 0.293 180 P C -1.266 176.034 177.300 -0.000 0.000 1.298 180 P CA -1.121 61.979 63.100 -0.000 0.000 0.757 180 P CB -0.603 31.097 31.700 -0.000 0.000 1.262 181 P HA 0.029 4.449 4.420 0.000 0.000 0.238 181 P C -1.060 176.240 177.300 -0.000 0.000 1.183 181 P CA 0.140 63.240 63.100 0.000 0.000 0.813 181 P CB 0.777 32.477 31.700 0.000 0.000 0.944 182 R N -2.155 118.344 120.500 -0.000 0.000 1.880 182 R HA -0.113 4.227 4.340 -0.000 0.000 0.387 182 R C -2.443 173.857 176.300 -0.000 0.000 1.166 182 R CA -0.433 55.667 56.100 -0.000 0.000 0.844 182 R CB -1.630 28.670 30.300 -0.000 0.000 2.694 182 R HN -0.117 8.153 8.270 -0.000 0.000 0.489 183 P HA -0.043 4.377 4.420 -0.000 0.000 0.269 183 P C -1.042 176.258 177.300 -0.000 0.000 1.252 183 P CA 0.435 63.535 63.100 -0.000 0.000 0.780 183 P CB -0.149 31.550 31.700 -0.000 0.000 0.829 184 A N 4.302 127.122 122.820 -0.000 0.000 2.667 184 A HA -0.318 4.002 4.320 -0.000 0.000 0.298 184 A C -0.500 177.084 177.584 -0.000 0.000 1.483 184 A CA 0.570 52.606 52.037 -0.000 0.000 0.738 184 A CB -1.458 17.542 19.000 -0.000 0.000 1.067 184 A HN 0.337 8.487 8.150 -0.000 0.000 0.451 185 N N -6.093 112.607 118.700 -0.000 0.000 2.756 185 N HA -0.454 4.286 4.740 -0.000 0.000 0.248 185 N C -0.139 175.371 175.510 -0.000 0.000 1.062 185 N CA 0.583 53.633 53.050 -0.000 0.000 0.696 185 N CB -0.539 37.948 38.487 -0.000 0.000 0.946 185 N HN 0.040 8.420 8.380 -0.000 0.000 0.548 186 L N -0.609 120.614 121.223 -0.000 0.000 1.938 186 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 186 L C 0.395 177.264 176.870 -0.001 0.000 1.085 186 L CA 2.658 57.498 54.840 -0.001 0.000 0.760 186 L CB -0.488 41.571 42.059 -0.001 0.000 0.888 186 L HN -0.239 7.871 8.230 -0.000 0.119 0.433 187 G N -5.128 103.671 108.800 -0.001 0.000 2.776 187 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.209 187 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.209 187 G C 0.134 175.033 174.900 -0.001 0.000 1.145 187 G CA 0.409 45.508 45.100 -0.001 0.000 0.791 187 G HN 0.054 8.343 8.290 -0.001 0.000 0.530 188 E N -0.892 119.308 120.200 -0.001 0.000 2.025 188 E HA -0.094 4.256 4.350 -0.001 0.000 0.198 188 E C 0.705 177.304 176.600 -0.001 0.000 0.955 188 E CA 1.201 57.601 56.400 -0.001 0.000 0.862 188 E CB 0.356 30.056 29.700 -0.000 0.000 0.837 188 E HN -0.099 8.135 8.360 -0.001 0.126 0.488 189 R N -2.534 117.966 120.500 -0.001 0.000 2.875 189 R HA 0.191 4.530 4.340 -0.001 0.000 0.251 189 R C -1.248 175.052 176.300 -0.001 0.000 1.123 189 R CA -0.871 55.229 56.100 -0.001 0.000 1.064 189 R CB 1.938 32.237 30.300 -0.000 0.000 1.205 189 R HN -0.494 7.776 8.270 -0.000 0.000 0.503 190 Q N 1.409 121.209 119.800 -0.001 0.000 2.337 190 Q HA -0.286 4.054 4.340 -0.001 0.000 0.255 190 Q C -0.012 175.988 176.000 -0.001 0.000 1.205 190 Q CA 1.243 57.046 55.803 -0.001 0.000 0.902 190 Q CB -1.083 27.655 28.738 -0.001 0.000 1.433 190 Q HN 0.359 8.629 8.270 -0.001 0.000 0.471 191 A N 0.000 122.820 122.820 -0.001 0.000 2.254 191 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 191 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 191 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 191 A HN 0.000 8.150 8.150 -0.001 0.000 0.486