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 3ggz_1_E DATA FIRST_RESID 188 DATA SEQUENCE DDEKEDKLAQ RLRALRG 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 188 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 188 D C 0.000 176.300 176.300 -0.000 0.000 2.045 188 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 188 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 189 D N -1.394 119.006 120.400 -0.000 0.000 2.315 189 D HA -0.000 4.640 4.640 -0.000 0.000 0.272 189 D C 0.947 177.247 176.300 -0.000 0.000 1.238 189 D CA 0.614 54.614 54.000 -0.000 0.000 1.160 189 D CB 0.773 41.573 40.800 -0.000 0.000 1.780 189 D HN 0.338 8.708 8.370 -0.000 0.000 0.484 190 E N 0.972 121.172 120.200 -0.000 0.000 2.502 190 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 190 E C 1.330 177.930 176.600 -0.000 0.000 1.062 190 E CA 0.201 56.601 56.400 -0.000 0.000 0.867 190 E CB 0.337 30.037 29.700 -0.000 0.000 0.888 190 E HN 0.183 8.543 8.360 -0.000 0.000 0.510 191 K N 0.494 120.894 120.400 -0.000 0.000 2.155 191 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 191 K C 1.946 178.546 176.600 -0.000 0.000 1.052 191 K CA 1.326 57.613 56.287 -0.000 0.000 0.948 191 K CB 0.030 32.530 32.500 -0.000 0.000 0.728 191 K HN 0.242 8.492 8.250 -0.000 0.000 0.448 192 E N 1.064 121.264 120.200 -0.000 0.000 2.285 192 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 192 E C 0.556 177.156 176.600 -0.000 0.000 0.997 192 E CA 1.105 57.505 56.400 -0.000 0.000 0.845 192 E CB -0.002 29.698 29.700 -0.000 0.000 0.782 192 E HN 0.231 8.591 8.360 -0.000 0.000 0.491 193 D N 1.579 121.979 120.400 -0.000 0.000 2.084 193 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 193 D C 1.841 178.141 176.300 -0.000 0.000 0.985 193 D CA 1.556 55.556 54.000 -0.000 0.000 0.826 193 D CB -0.025 40.776 40.800 -0.000 0.000 0.978 193 D HN 0.026 8.396 8.370 -0.000 0.000 0.456 194 K N 0.884 121.284 120.400 -0.000 0.000 2.057 194 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 194 K C 1.939 178.539 176.600 -0.000 0.000 1.049 194 K CA 0.716 57.003 56.287 -0.000 0.000 0.931 194 K CB -0.658 31.843 32.500 -0.000 0.000 0.714 194 K HN 0.174 8.424 8.250 -0.000 0.000 0.440 195 L N 0.341 121.564 121.223 -0.000 0.000 2.021 195 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 195 L C 2.125 178.995 176.870 -0.000 0.000 1.074 195 L CA 2.677 57.517 54.840 -0.000 0.000 0.760 195 L CB -1.174 40.885 42.059 -0.000 0.000 0.889 195 L HN 0.189 8.419 8.230 -0.000 0.000 0.433 196 A N -1.214 121.606 122.820 -0.000 0.000 1.873 196 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 196 A C 2.316 179.900 177.584 -0.000 0.000 1.186 196 A CA 1.577 53.614 52.037 -0.000 0.000 0.616 196 A CB -0.845 18.155 19.000 -0.000 0.000 0.823 196 A HN 0.652 8.802 8.150 -0.000 0.000 0.442 197 Q N 0.008 119.808 119.800 -0.000 0.000 2.112 197 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 197 Q C 2.223 178.223 176.000 -0.000 0.000 0.987 197 Q CA 1.898 57.700 55.803 -0.000 0.000 0.858 197 Q CB -0.266 28.472 28.738 -0.000 0.000 0.905 197 Q HN 0.724 8.994 8.270 -0.000 0.000 0.420 198 R N -0.488 120.012 120.500 -0.000 0.000 2.115 198 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 198 R C 2.552 178.852 176.300 -0.000 0.000 1.100 198 R CA 0.441 56.541 56.100 -0.000 0.000 0.980 198 R CB -0.170 30.130 30.300 -0.000 0.000 0.875 198 R HN 0.223 8.493 8.270 -0.000 0.000 0.445 199 L N 0.513 121.736 121.223 -0.000 0.000 1.956 199 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 199 L C 2.800 179.670 176.870 -0.000 0.000 1.073 199 L CA 1.636 56.475 54.840 -0.000 0.000 0.762 199 L CB -0.448 41.611 42.059 -0.000 0.000 0.889 199 L HN 0.217 8.447 8.230 -0.000 0.000 0.433 200 R N -0.243 120.257 120.500 -0.000 0.000 2.122 200 R HA -0.286 4.054 4.340 -0.000 0.000 0.236 200 R C 2.237 178.537 176.300 -0.000 0.000 1.129 200 R CA 2.137 58.236 56.100 -0.000 0.000 0.925 200 R CB -0.551 29.749 30.300 -0.000 0.000 0.850 200 R HN 0.438 8.708 8.270 -0.000 0.000 0.431 201 A N 0.908 123.728 122.820 -0.000 0.000 1.958 201 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 201 A C 2.082 179.666 177.584 -0.000 0.000 1.178 201 A CA 1.607 53.644 52.037 -0.000 0.000 0.642 201 A CB -0.693 18.307 19.000 -0.000 0.000 0.816 201 A HN 0.426 8.576 8.150 -0.000 0.000 0.453 202 L N -0.245 120.978 121.223 -0.000 0.000 2.651 202 L HA -0.126 4.214 4.340 -0.000 0.000 0.236 202 L C 2.364 179.234 176.870 -0.000 0.000 1.173 202 L CA 1.856 56.696 54.840 -0.000 0.000 0.843 202 L CB -0.279 41.780 42.059 -0.000 0.000 0.964 202 L HN 0.655 8.885 8.230 -0.000 0.000 0.454 203 R N -2.398 118.102 120.500 -0.000 0.000 2.344 203 R HA 0.285 4.625 4.340 -0.000 0.000 0.209 203 R C 1.275 177.575 176.300 -0.000 0.000 0.886 203 R CA 0.403 56.503 56.100 -0.000 0.000 1.040 203 R CB -0.575 29.725 30.300 -0.000 0.000 1.114 203 R HN 0.127 8.397 8.270 -0.000 0.000 0.547 204 G N 0.000 108.800 108.800 -0.000 0.000 0.000 204 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 204 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 204 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 204 G HN 0.000 8.290 8.290 -0.000 0.000 0.000