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 1ee4_1_E DATA FIRST_RESID 320 DATA SEQUENCE PAAKRVKLD 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 320 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 320 P C 0.000 177.300 177.300 -0.000 0.000 1.155 320 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 320 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 321 A N -0.191 122.629 122.820 -0.000 0.000 2.531 321 A HA 0.452 4.772 4.320 -0.000 0.000 0.236 321 A C 1.347 178.931 177.584 -0.000 0.000 1.062 321 A CA 0.654 52.691 52.037 -0.000 0.000 0.760 321 A CB -0.035 18.965 19.000 -0.000 0.000 0.995 321 A HN 0.740 8.890 8.150 -0.000 0.000 0.501 322 A N 2.603 125.423 122.820 -0.000 0.000 1.968 322 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 322 A C 1.115 178.699 177.584 -0.000 0.000 1.169 322 A CA 1.225 53.262 52.037 -0.000 0.000 0.638 322 A CB -0.063 18.937 19.000 -0.000 0.000 0.812 322 A HN 0.765 8.915 8.150 -0.000 0.000 0.446 323 K N -0.711 119.689 120.400 -0.000 0.000 2.281 323 K HA 0.668 4.988 4.320 -0.000 0.000 0.242 323 K C -1.036 175.564 176.600 -0.000 0.000 0.971 323 K CA -0.667 55.620 56.287 -0.000 0.000 0.834 323 K CB 1.960 34.459 32.500 -0.000 0.000 1.181 323 K HN 0.165 8.415 8.250 -0.000 0.000 0.435 324 R N 0.949 121.449 120.500 -0.000 0.000 2.533 324 R HA 0.302 4.642 4.340 -0.000 0.000 0.288 324 R C -0.975 175.325 176.300 -0.000 0.000 1.039 324 R CA -0.789 55.311 56.100 -0.000 0.000 0.909 324 R CB 1.917 32.217 30.300 -0.000 0.000 1.195 324 R HN 0.246 8.516 8.270 -0.000 0.000 0.438 325 V N 2.871 122.785 119.914 -0.000 0.000 2.614 325 V HA 0.119 4.239 4.120 -0.000 0.000 0.291 325 V C 0.409 176.503 176.094 -0.000 0.000 1.049 325 V CA -0.154 62.146 62.300 -0.000 0.000 1.038 325 V CB 1.129 32.952 31.823 -0.000 0.000 0.980 325 V HN 0.598 8.788 8.190 -0.000 0.000 0.481 326 K N 4.137 124.537 120.400 -0.000 0.000 2.268 326 K HA 0.442 4.762 4.320 -0.000 0.000 0.276 326 K C 0.264 176.864 176.600 -0.000 0.000 1.080 326 K CA -0.381 55.906 56.287 -0.000 0.000 0.910 326 K CB 0.517 33.017 32.500 -0.000 0.000 1.163 326 K HN 0.653 8.903 8.250 -0.000 0.000 0.465 327 L N 2.244 123.467 121.223 -0.000 0.000 2.470 327 L HA 0.189 4.529 4.340 -0.000 0.000 0.219 327 L C -0.227 176.643 176.870 -0.000 0.000 1.071 327 L CA -0.154 54.686 54.840 -0.000 0.000 0.850 327 L CB -0.064 41.995 42.059 -0.000 0.000 1.040 327 L HN 0.785 9.015 8.230 -0.000 0.000 0.475 328 D N 0.000 120.400 120.400 -0.000 0.000 6.856 328 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 328 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 328 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 328 D HN 0.000 8.370 8.370 -0.000 0.000 0.683