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 2o02_1_P DATA FIRST_RESID 417 DATA SEQUENCE GHGQGLLDAL DLAS 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 417 G HA2 0.000 nan 3.960 nan 0.000 0.244 417 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 417 G C 0.000 174.783 174.900 -0.195 0.000 0.946 417 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 418 H N 0.755 119.825 119.070 -0.000 0.000 2.476 418 H HA 0.556 5.112 4.556 -0.000 0.000 0.328 418 H C 0.455 175.783 175.328 -0.000 0.000 1.073 418 H CA 0.067 56.115 56.048 -0.000 0.000 1.229 418 H CB 1.764 31.526 29.762 -0.000 0.000 1.432 418 H HN 0.211 nan 8.280 nan 0.000 0.477 419 G N 1.967 110.840 108.800 0.122 0.000 2.403 419 G HA2 0.069 4.030 3.960 0.003 0.000 0.259 419 G HA3 0.069 4.030 3.960 0.003 0.000 0.259 419 G C -0.043 174.893 174.900 0.059 0.000 1.244 419 G CA -0.550 44.592 45.100 0.069 0.000 0.849 419 G HN 0.639 nan 8.290 nan 0.000 0.532 420 Q N 1.165 120.988 119.800 0.038 0.000 2.263 420 Q HA 0.363 4.704 4.340 0.003 0.000 0.270 420 Q C 1.386 177.392 176.000 0.010 0.000 1.104 420 Q CA 0.895 56.711 55.803 0.022 0.000 0.909 420 Q CB -0.061 28.686 28.738 0.016 0.000 1.214 420 Q HN 1.155 nan 8.270 nan 0.000 0.400 421 G N 3.468 112.267 108.800 -0.001 0.000 2.205 421 G HA2 -0.329 3.632 3.960 0.003 0.000 0.261 421 G HA3 -0.329 3.632 3.960 0.003 0.000 0.261 421 G C 0.381 175.282 174.900 0.001 0.000 0.980 421 G CA 0.415 45.510 45.100 -0.007 0.000 0.632 421 G HN 0.648 nan 8.290 nan 0.000 0.533 422 L N 0.257 121.489 121.223 0.015 0.000 2.027 422 L HA 0.311 4.652 4.340 0.003 0.000 0.206 422 L C 2.575 179.456 176.870 0.019 0.000 1.074 422 L CA 2.771 57.623 54.840 0.020 0.000 0.745 422 L CB -0.631 41.447 42.059 0.031 0.000 0.898 422 L HN 0.356 nan 8.230 nan 0.000 0.433 423 L N -0.221 121.018 121.223 0.027 0.000 1.990 423 L HA -0.270 4.072 4.340 0.003 0.000 0.213 423 L C 2.249 179.121 176.870 0.004 0.000 1.072 423 L CA 2.316 57.171 54.840 0.024 0.000 0.755 423 L CB -0.710 41.366 42.059 0.028 0.000 0.889 423 L HN 0.434 nan 8.230 nan 0.000 0.432 424 D N -0.865 119.529 120.400 -0.010 0.000 2.117 424 D HA -0.167 4.475 4.640 0.003 0.000 0.197 424 D C 2.106 178.403 176.300 -0.005 0.000 0.987 424 D CA 1.317 55.309 54.000 -0.013 0.000 0.829 424 D CB -0.038 40.749 40.800 -0.022 0.000 0.961 424 D HN 0.419 nan 8.370 nan 0.000 0.460 425 A N -0.063 122.756 122.820 -0.002 0.000 2.019 425 A HA -0.052 4.269 4.320 0.003 0.000 0.219 425 A C 2.260 179.846 177.584 0.003 0.000 1.164 425 A CA 0.657 52.695 52.037 0.000 0.000 0.644 425 A CB -0.654 18.347 19.000 0.002 0.000 0.805 425 A HN 0.373 nan 8.150 nan 0.000 0.449 426 L N -0.709 120.518 121.223 0.005 0.000 2.610 426 L HA -0.044 4.297 4.340 0.003 0.000 0.232 426 L C 0.479 177.352 176.870 0.005 0.000 1.149 426 L CA 0.406 55.250 54.840 0.007 0.000 0.872 426 L CB -0.388 41.678 42.059 0.011 0.000 0.992 426 L HN 0.432 nan 8.230 nan 0.000 0.447 427 D N 1.059 121.461 120.400 0.002 0.000 2.735 427 D HA -0.226 4.416 4.640 0.003 0.000 0.235 427 D C -0.085 176.217 176.300 0.002 0.000 1.175 427 D CA 0.477 54.478 54.000 0.001 0.000 0.683 427 D CB -0.886 39.914 40.800 0.001 0.000 1.008 427 D HN 0.139 nan 8.370 nan 0.000 0.416 428 L N 0.053 121.278 121.223 0.004 0.000 2.453 428 L HA 0.365 4.707 4.340 0.003 0.000 0.272 428 L C 1.246 178.118 176.870 0.004 0.000 1.182 428 L CA 0.060 54.903 54.840 0.005 0.000 0.858 428 L CB 0.747 42.810 42.059 0.008 0.000 1.120 428 L HN 0.351 nan 8.230 nan 0.000 0.474 429 A N 3.319 126.142 122.820 0.004 0.000 2.279 429 A HA 0.634 4.956 4.320 0.003 0.000 0.306 429 A C 0.132 177.718 177.584 0.003 0.000 1.300 429 A CA 0.027 52.066 52.037 0.003 0.000 0.925 429 A CB 0.740 19.742 19.000 0.003 0.000 1.152 429 A HN 0.702 nan 8.150 nan 0.000 0.544 430 S N 0.000 115.702 115.700 0.003 0.000 2.498 430 S HA 0.000 4.472 4.470 0.003 0.000 0.327 430 S CA 0.000 58.202 58.200 0.003 0.000 1.107 430 S CB 0.000 63.202 63.200 0.003 0.000 0.593 430 S HN 0.000 nan 8.310 nan 0.000 0.517