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 2cuo_1_B DATA FIRST_RESID 201 DATA SEQUENCE PPGPPGPPGP PGPPGPPGPP GPPGPP 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 201 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 201 P C 0.000 177.300 177.300 -0.000 0.000 1.155 201 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 201 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 202 P HA 0.467 4.888 4.420 -0.000 0.000 0.269 202 P C 0.496 177.796 177.300 -0.000 0.000 1.217 202 P CA -0.043 63.057 63.100 -0.000 0.000 0.783 202 P CB 0.281 31.981 31.700 -0.000 0.000 0.898 203 G N 1.442 110.242 108.800 -0.000 0.000 2.611 203 G HA2 0.401 4.361 3.960 -0.000 0.000 0.273 203 G HA3 0.401 4.361 3.960 -0.000 0.000 0.273 203 G C -2.089 172.811 174.900 -0.000 0.000 1.305 203 G CA -0.778 44.322 45.100 -0.000 0.000 1.010 203 G HN 0.519 8.809 8.290 -0.000 0.000 0.509 204 P HA 0.352 4.772 4.420 -0.000 0.000 0.276 204 P C -2.478 174.823 177.300 -0.000 0.000 1.261 204 P CA -0.985 62.115 63.100 -0.000 0.000 0.800 204 P CB -0.147 31.553 31.700 -0.000 0.000 1.066 205 P HA 0.215 4.635 4.420 -0.000 0.000 0.269 205 P C 0.528 177.828 177.300 -0.000 0.000 1.215 205 P CA 0.001 63.101 63.100 -0.000 0.000 0.780 205 P CB 0.010 31.710 31.700 -0.000 0.000 0.898 206 G N 2.220 111.020 108.800 -0.000 0.000 2.684 206 G HA2 0.378 4.338 3.960 -0.000 0.000 0.255 206 G HA3 0.378 4.338 3.960 -0.000 0.000 0.255 206 G C -2.094 172.806 174.900 -0.000 0.000 1.219 206 G CA -0.733 44.367 45.100 -0.000 0.000 0.901 206 G HN 0.459 8.749 8.290 -0.000 0.000 0.548 207 P HA 0.341 4.761 4.420 -0.000 0.000 0.276 207 P C -2.455 174.845 177.300 -0.000 0.000 1.252 207 P CA -1.041 62.059 63.100 -0.000 0.000 0.802 207 P CB -0.102 31.598 31.700 -0.000 0.000 1.035 208 P HA 0.191 4.611 4.420 -0.000 0.000 0.268 208 P C 0.617 177.917 177.300 -0.000 0.000 1.208 208 P CA 0.055 63.155 63.100 -0.000 0.000 0.777 208 P CB 0.014 31.714 31.700 -0.000 0.000 0.875 209 G N 2.221 111.021 108.800 -0.000 0.000 2.611 209 G HA2 0.365 4.325 3.960 -0.000 0.000 0.273 209 G HA3 0.365 4.325 3.960 -0.000 0.000 0.273 209 G C -2.090 172.810 174.900 -0.000 0.000 1.305 209 G CA -0.734 44.366 45.100 -0.000 0.000 1.010 209 G HN 0.441 8.731 8.290 -0.000 0.000 0.509 210 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 210 P C -2.382 174.918 177.300 -0.000 0.000 1.246 210 P CA -0.975 62.125 63.100 -0.000 0.000 0.795 210 P CB -0.434 31.266 31.700 -0.000 0.000 1.006 211 P HA 0.185 4.605 4.420 -0.000 0.000 0.268 211 P C 0.593 177.893 177.300 -0.000 0.000 1.208 211 P CA 0.038 63.138 63.100 -0.000 0.000 0.777 211 P CB 0.031 31.731 31.700 -0.000 0.000 0.875 212 G N 2.144 110.944 108.800 -0.000 0.000 2.683 212 G HA2 0.356 4.316 3.960 -0.000 0.000 0.260 212 G HA3 0.356 4.316 3.960 -0.000 0.000 0.260 212 G C -2.057 172.843 174.900 -0.000 0.000 1.238 212 G CA -0.708 44.392 45.100 -0.000 0.000 0.934 212 G HN 0.462 8.752 8.290 -0.000 0.000 0.534 213 P HA 0.344 4.764 4.420 -0.000 0.000 0.276 213 P C -2.435 174.865 177.300 -0.000 0.000 1.252 213 P CA -1.028 62.072 63.100 -0.000 0.000 0.802 213 P CB -0.170 31.530 31.700 -0.000 0.000 1.035 214 P HA 0.202 4.622 4.420 -0.000 0.000 0.269 214 P C 0.546 177.846 177.300 -0.000 0.000 1.215 214 P CA 0.006 63.105 63.100 -0.000 0.000 0.780 214 P CB -0.007 31.693 31.700 -0.000 0.000 0.898 215 G N 1.844 110.644 108.800 -0.000 0.000 2.684 215 G HA2 0.380 4.340 3.960 -0.000 0.000 0.255 215 G HA3 0.380 4.340 3.960 -0.000 0.000 0.255 215 G C -2.058 172.842 174.900 -0.000 0.000 1.219 215 G CA -0.725 44.375 45.100 -0.000 0.000 0.901 215 G HN 0.462 8.752 8.290 -0.000 0.000 0.548 216 P HA 0.344 4.764 4.420 -0.000 0.000 0.277 216 P C -2.478 174.822 177.300 -0.000 0.000 1.271 216 P CA -0.991 62.109 63.100 -0.000 0.000 0.795 216 P CB -0.246 31.454 31.700 -0.000 0.000 1.101 217 P HA 0.197 4.617 4.420 -0.000 0.000 0.268 217 P C 0.548 177.848 177.300 -0.000 0.000 1.208 217 P CA 0.038 63.138 63.100 -0.000 0.000 0.777 217 P CB -0.049 31.651 31.700 -0.000 0.000 0.875 218 G N 2.053 110.853 108.800 -0.000 0.000 2.653 218 G HA2 0.361 4.321 3.960 -0.000 0.000 0.265 218 G HA3 0.361 4.321 3.960 -0.000 0.000 0.265 218 G C -2.103 172.797 174.900 -0.000 0.000 1.237 218 G CA -0.739 44.361 45.100 -0.000 0.000 0.946 218 G HN 0.449 8.739 8.290 -0.000 0.000 0.522 219 P HA 0.322 4.742 4.420 -0.000 0.000 0.274 219 P C -2.450 174.850 177.300 -0.000 0.000 1.246 219 P CA -0.950 62.150 63.100 -0.000 0.000 0.795 219 P CB -0.145 31.555 31.700 -0.000 0.000 1.006 220 P HA 0.192 4.612 4.420 -0.000 0.000 0.268 220 P C 0.573 177.873 177.300 -0.000 0.000 1.208 220 P CA 0.030 63.130 63.100 -0.000 0.000 0.777 220 P CB 0.018 31.718 31.700 -0.000 0.000 0.875 221 G N 1.683 110.483 108.800 -0.000 0.000 2.588 221 G HA2 0.411 4.371 3.960 -0.000 0.000 0.278 221 G HA3 0.411 4.371 3.960 -0.000 0.000 0.278 221 G C -2.138 172.762 174.900 -0.000 0.000 1.307 221 G CA -0.752 44.348 45.100 -0.000 0.000 1.016 221 G HN 0.441 8.731 8.290 -0.000 0.000 0.503 222 P HA 0.344 4.764 4.420 -0.000 0.000 0.274 222 P C -2.418 174.882 177.300 -0.000 0.000 1.246 222 P CA -0.972 62.128 63.100 -0.000 0.000 0.795 222 P CB -0.246 31.454 31.700 -0.000 0.000 1.006 223 P HA 0.208 4.628 4.420 -0.000 0.000 0.270 223 P C 0.521 177.821 177.300 -0.000 0.000 1.223 223 P CA -0.042 63.058 63.100 -0.000 0.000 0.785 223 P CB -0.012 31.688 31.700 -0.000 0.000 0.923 224 G N 1.733 110.533 108.800 -0.000 0.000 2.667 224 G HA2 0.333 4.293 3.960 -0.000 0.000 0.250 224 G HA3 0.333 4.293 3.960 -0.000 0.000 0.250 224 G C -1.987 172.913 174.900 -0.000 0.000 1.212 224 G CA -0.719 44.381 45.100 -0.000 0.000 0.874 224 G HN 0.459 8.749 8.290 -0.000 0.000 0.561 225 P HA 0.252 4.672 4.420 -0.000 0.000 0.271 225 P C -1.731 175.569 177.300 -0.000 0.000 1.233 225 P CA -0.735 62.365 63.100 -0.000 0.000 0.789 225 P CB -0.167 31.533 31.700 -0.000 0.000 0.951 226 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 226 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 226 P CB 0.000 31.700 31.700 -0.000 0.000 0.726