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 3ewv_1_E DATA FIRST_RESID 394 DATA SEQUENCE ATLDALLAAL RRIQRAD 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 394 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 394 A C 0.000 177.584 177.584 -0.000 0.000 1.274 394 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 394 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 395 T N 1.288 115.842 114.554 -0.000 0.000 2.792 395 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 395 T C 1.076 175.776 174.700 -0.000 0.000 0.990 395 T CA -0.298 61.802 62.100 -0.000 0.000 0.960 395 T CB 1.379 70.248 68.868 -0.000 0.000 0.939 395 T HN 0.405 8.645 8.240 -0.000 0.000 0.439 396 L N 2.773 123.996 121.223 -0.000 0.000 2.064 396 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 396 L C 2.367 179.237 176.870 -0.000 0.000 1.077 396 L CA 1.849 56.688 54.840 -0.000 0.000 0.766 396 L CB -0.147 41.912 42.059 -0.000 0.000 0.890 396 L HN 0.822 9.052 8.230 -0.000 0.000 0.435 397 D N -0.533 119.867 120.400 -0.000 0.000 2.160 397 D HA -0.260 4.380 4.640 -0.000 0.000 0.189 397 D C 1.960 178.260 176.300 -0.000 0.000 1.003 397 D CA 2.024 56.024 54.000 -0.000 0.000 0.846 397 D CB 0.260 41.060 40.800 -0.000 0.000 0.949 397 D HN 0.494 8.864 8.370 -0.000 0.000 0.446 398 A N 1.182 124.002 122.820 -0.000 0.000 1.897 398 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 398 A C 2.365 179.949 177.584 -0.000 0.000 1.181 398 A CA 0.600 52.637 52.037 -0.000 0.000 0.620 398 A CB -0.689 18.311 19.000 -0.000 0.000 0.821 398 A HN 0.357 8.507 8.150 -0.000 0.000 0.443 399 L N -0.204 121.019 121.223 -0.000 0.000 1.989 399 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 399 L C 2.443 179.313 176.870 -0.000 0.000 1.071 399 L CA 1.945 56.785 54.840 -0.000 0.000 0.749 399 L CB -0.591 41.468 42.059 -0.000 0.000 0.890 399 L HN 0.439 8.669 8.230 -0.000 0.000 0.431 400 L N -0.370 120.853 121.223 -0.000 0.000 2.027 400 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 400 L C 2.886 179.756 176.870 -0.000 0.000 1.074 400 L CA 1.236 56.076 54.840 -0.000 0.000 0.745 400 L CB -0.786 41.273 42.059 -0.000 0.000 0.898 400 L HN 0.319 8.549 8.230 -0.000 0.000 0.433 401 A N 0.086 122.906 122.820 -0.000 0.000 1.908 401 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 401 A C 2.525 180.109 177.584 -0.000 0.000 1.181 401 A CA 1.900 53.937 52.037 -0.000 0.000 0.627 401 A CB -0.735 18.265 19.000 -0.000 0.000 0.818 401 A HN 0.427 8.577 8.150 -0.000 0.000 0.445 402 A N -0.157 122.663 122.820 -0.000 0.000 1.851 402 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 402 A C 2.201 179.785 177.584 -0.000 0.000 1.195 402 A CA 1.598 53.635 52.037 -0.000 0.000 0.622 402 A CB -0.775 18.225 19.000 -0.000 0.000 0.831 402 A HN 0.477 8.627 8.150 -0.000 0.000 0.444 403 L N -1.185 120.038 121.223 -0.000 0.000 2.012 403 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 403 L C 2.819 179.689 176.870 -0.000 0.000 1.073 403 L CA 2.041 56.881 54.840 -0.000 0.000 0.748 403 L CB -0.498 41.561 42.059 -0.000 0.000 0.891 403 L HN 0.490 8.720 8.230 -0.000 0.000 0.431 404 R N 0.423 120.923 120.500 -0.000 0.000 2.070 404 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 404 R C 2.393 178.693 176.300 -0.000 0.000 1.137 404 R CA 1.651 57.751 56.100 -0.000 0.000 0.945 404 R CB -0.196 30.104 30.300 -0.000 0.000 0.845 404 R HN 0.096 8.366 8.270 -0.000 0.000 0.430 405 R N -0.485 120.015 120.500 -0.000 0.000 2.115 405 R HA -0.018 4.322 4.340 -0.000 0.000 0.230 405 R C 2.161 178.461 176.300 -0.000 0.000 1.111 405 R CA 1.288 57.388 56.100 -0.000 0.000 0.976 405 R CB -0.351 29.950 30.300 -0.000 0.000 0.870 405 R HN 0.266 8.536 8.270 -0.000 0.000 0.445 406 I N 0.403 120.973 120.570 -0.000 0.000 2.676 406 I HA -0.180 3.990 4.170 -0.000 0.000 0.259 406 I C 1.925 178.042 176.117 -0.000 0.000 1.194 406 I CA 1.335 62.635 61.300 -0.000 0.000 1.473 406 I CB 0.107 38.107 38.000 -0.000 0.000 1.096 406 I HN 0.095 8.305 8.210 -0.000 0.000 0.443 407 Q N 0.385 120.185 119.800 -0.000 0.000 2.212 407 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 407 Q C 1.062 177.062 176.000 -0.000 0.000 0.950 407 Q CA 0.242 56.045 55.803 -0.000 0.000 0.863 407 Q CB -0.030 28.708 28.738 -0.000 0.000 0.944 407 Q HN 0.308 8.578 8.270 -0.000 0.000 0.465 408 R N 0.250 120.750 120.500 -0.000 0.000 2.638 408 R HA -0.082 4.258 4.340 -0.000 0.000 0.351 408 R C 0.194 176.494 176.300 -0.000 0.000 0.871 408 R CA 0.514 56.614 56.100 -0.000 0.000 1.091 408 R CB 0.155 30.455 30.300 -0.000 0.000 0.900 408 R HN 0.257 8.527 8.270 -0.000 0.000 0.405 409 A N 3.629 126.449 122.820 -0.000 0.000 2.178 409 A HA 0.060 4.380 4.320 -0.000 0.000 0.211 409 A C -0.151 177.433 177.584 -0.000 0.000 1.157 409 A CA 0.943 52.980 52.037 -0.000 0.000 0.780 409 A CB -0.131 18.869 19.000 -0.000 0.000 0.828 409 A HN 0.936 9.086 8.150 -0.000 0.000 0.476 410 D N 0.000 120.400 120.400 -0.000 0.000 0.000 410 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 410 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 410 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 410 D HN 0.000 8.370 8.370 -0.000 0.000 0.000