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 1i9f_1_B DATA FIRST_RESID 201 DATA SEQUENCE RRGSRPSGAE RRRRRAAAA 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 201 R C 0.000 176.300 176.300 -0.000 0.000 0.893 201 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 201 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 202 R N -0.339 120.161 120.500 -0.000 0.000 2.865 202 R HA -0.145 4.195 4.340 -0.000 0.000 0.269 202 R C -1.246 175.054 176.300 -0.000 0.000 0.915 202 R CA 0.208 56.308 56.100 -0.000 0.000 0.715 202 R CB -0.493 29.807 30.300 -0.000 0.000 1.735 202 R HN 0.323 8.593 8.270 -0.000 0.000 0.506 203 G N 1.010 109.810 108.800 -0.000 0.000 3.298 203 G HA2 0.404 4.364 3.960 -0.000 0.000 0.303 203 G HA3 0.404 4.364 3.960 -0.000 0.000 0.303 203 G C -1.342 173.558 174.900 -0.000 0.000 1.668 203 G CA -0.306 44.794 45.100 -0.000 0.000 0.733 203 G HN 0.195 8.485 8.290 -0.000 0.000 0.453 204 S N 0.337 116.037 115.700 -0.000 0.000 4.359 204 S HA 0.549 5.019 4.470 -0.000 0.000 0.202 204 S C -0.285 174.315 174.600 -0.000 0.000 1.078 204 S CA -0.324 57.876 58.200 -0.000 0.000 1.776 204 S CB 1.508 64.708 63.200 -0.000 0.000 0.891 204 S HN -0.139 8.171 8.310 -0.000 0.000 0.780 205 R N 2.008 122.508 120.500 -0.000 0.000 2.639 205 R HA 0.299 4.639 4.340 -0.000 0.000 0.273 205 R C -1.970 174.330 176.300 -0.000 0.000 1.732 205 R CA -1.397 54.703 56.100 -0.000 0.000 1.586 205 R CB 0.572 30.872 30.300 -0.000 0.000 1.263 205 R HN 0.241 8.511 8.270 -0.000 0.000 0.615 206 P HA 0.062 4.482 4.420 -0.000 0.000 0.258 206 P C -1.489 175.811 177.300 -0.000 0.000 1.559 206 P CA -0.460 62.640 63.100 -0.000 0.000 0.855 206 P CB -1.258 30.442 31.700 -0.000 0.000 1.594 207 S N -0.054 115.646 115.700 -0.000 0.000 2.516 207 S HA -0.109 4.361 4.470 -0.000 0.000 0.282 207 S C 1.549 176.149 174.600 -0.000 0.000 1.286 207 S CA -0.551 57.649 58.200 -0.000 0.000 1.066 207 S CB 0.945 64.145 63.200 -0.000 0.000 0.884 207 S HN -0.728 7.514 8.310 -0.000 0.068 0.491 208 G N 5.362 114.162 108.800 -0.000 0.000 2.631 208 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 208 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 208 G C 1.345 176.245 174.900 -0.000 0.000 1.214 208 G CA 2.239 47.339 45.100 -0.000 0.000 0.785 208 G HN 0.469 8.759 8.290 -0.000 0.000 0.596 209 A N 0.203 123.023 122.820 -0.000 0.000 2.070 209 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 209 A C 2.148 179.732 177.584 -0.000 0.000 1.159 209 A CA 2.392 54.429 52.037 -0.000 0.000 0.656 209 A CB -0.749 18.251 19.000 -0.000 0.000 0.800 209 A HN 0.095 8.245 8.150 -0.000 0.000 0.453 210 E N -1.530 118.670 120.200 -0.000 0.000 2.122 210 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 210 E C 2.772 179.372 176.600 -0.000 0.000 0.977 210 E CA 2.018 58.418 56.400 -0.000 0.000 0.820 210 E CB 0.190 29.890 29.700 -0.000 0.000 0.770 210 E HN -0.260 7.944 8.360 -0.000 0.156 0.462 211 R N 0.075 120.575 120.500 -0.000 0.000 2.096 211 R HA -0.321 4.019 4.340 -0.000 0.000 0.235 211 R C 2.045 178.345 176.300 -0.000 0.000 1.127 211 R CA 2.416 58.516 56.100 -0.000 0.000 0.968 211 R CB -0.609 29.691 30.300 -0.000 0.000 0.861 211 R HN 0.397 8.559 8.270 -0.000 0.109 0.440 212 R N -1.400 119.100 120.500 -0.000 0.000 2.134 212 R HA -0.355 3.985 4.340 -0.000 0.000 0.248 212 R C 2.102 178.402 176.300 -0.000 0.000 1.143 212 R CA 3.585 59.685 56.100 -0.000 0.000 0.957 212 R CB -0.377 29.923 30.300 -0.000 0.000 0.867 212 R HN -0.041 8.229 8.270 -0.000 0.000 0.441 213 R N -1.806 118.694 120.500 -0.000 0.000 2.115 213 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 213 R C 1.812 178.112 176.300 -0.000 0.000 1.111 213 R CA 2.004 58.104 56.100 -0.000 0.000 0.976 213 R CB -0.384 29.916 30.300 -0.000 0.000 0.870 213 R HN -0.598 7.567 8.270 -0.000 0.105 0.445 214 R N -1.613 118.887 120.500 -0.000 0.000 2.093 214 R HA -0.088 4.252 4.340 -0.000 0.000 0.224 214 R C 2.489 178.789 176.300 -0.000 0.000 1.101 214 R CA 2.544 58.644 56.100 -0.000 0.000 0.979 214 R CB 0.250 30.550 30.300 -0.000 0.000 0.877 214 R HN -0.241 7.891 8.270 -0.000 0.138 0.441 215 R N 0.044 120.544 120.500 -0.000 0.000 2.083 215 R HA -0.335 4.005 4.340 -0.000 0.000 0.237 215 R C 2.250 178.550 176.300 -0.000 0.000 1.137 215 R CA 3.036 59.136 56.100 -0.000 0.000 0.951 215 R CB -0.283 30.017 30.300 -0.000 0.000 0.851 215 R HN 0.441 8.601 8.270 -0.000 0.110 0.434 216 A N -2.161 120.659 122.820 -0.000 0.000 2.263 216 A HA -0.059 4.261 4.320 -0.000 0.000 0.205 216 A C 0.088 177.672 177.584 -0.000 0.000 1.226 216 A CA 1.371 53.408 52.037 -0.000 0.000 0.810 216 A CB -1.199 17.801 19.000 -0.000 0.000 0.784 216 A HN 0.089 8.239 8.150 -0.000 0.000 0.486 217 A N -2.929 119.891 122.820 -0.000 0.000 2.167 217 A HA 0.054 4.374 4.320 -0.000 0.000 0.208 217 A C 0.495 178.079 177.584 -0.000 0.000 1.198 217 A CA 0.170 52.207 52.037 -0.000 0.000 0.863 217 A CB 0.764 19.764 19.000 -0.000 0.000 0.904 217 A HN -0.222 7.709 8.150 -0.000 0.220 0.484 218 A N 0.255 123.075 122.820 -0.000 0.000 1.877 218 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 218 A C 0.867 178.451 177.584 -0.000 0.000 1.186 218 A CA 1.672 53.709 52.037 -0.000 0.000 0.620 218 A CB 0.334 19.334 19.000 -0.000 0.000 0.822 218 A HN -0.291 7.753 8.150 -0.000 0.105 0.443 219 A N 0.000 122.820 122.820 -0.000 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 219 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 219 A HN 0.000 8.150 8.150 -0.000 0.000 0.486