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 1f90_1_E DATA FIRST_RESID 1 DATA SEQUENCE KPLEEVLNL 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 1 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 P HA -0.061 4.359 4.420 -0.000 0.000 0.268 2 P C 0.564 177.864 177.300 -0.000 0.000 1.189 2 P CA -0.029 63.071 63.100 -0.000 0.000 0.771 2 P CB 0.529 32.229 31.700 -0.000 0.000 0.822 3 L N 1.023 122.246 121.223 -0.000 0.000 2.083 3 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 3 L C 2.313 179.183 176.870 -0.000 0.000 1.083 3 L CA 1.535 56.375 54.840 -0.000 0.000 0.752 3 L CB -0.535 41.524 42.059 -0.000 0.000 0.899 3 L HN 0.560 8.790 8.230 -0.000 0.000 0.433 4 E N 0.441 120.641 120.200 -0.000 0.000 2.171 4 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 4 E C 1.904 178.504 176.600 -0.000 0.000 0.997 4 E CA 1.669 58.069 56.400 -0.000 0.000 0.810 4 E CB 0.132 29.832 29.700 -0.000 0.000 0.738 4 E HN 0.514 8.874 8.360 -0.000 0.000 0.467 5 E N -0.536 119.664 120.200 -0.000 0.000 2.057 5 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 5 E C 2.255 178.855 176.600 -0.000 0.000 0.969 5 E CA 0.874 57.275 56.400 -0.000 0.000 0.812 5 E CB 0.122 29.822 29.700 -0.000 0.000 0.777 5 E HN 0.111 8.471 8.360 -0.000 0.000 0.455 6 V N 2.046 121.960 119.914 -0.000 0.000 2.278 6 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 6 V C 2.289 178.383 176.094 -0.000 0.000 1.062 6 V CA 1.658 63.958 62.300 -0.000 0.000 1.038 6 V CB -0.481 31.342 31.823 -0.000 0.000 0.646 6 V HN 0.289 8.479 8.190 -0.000 0.000 0.447 7 L N -0.029 121.194 121.223 -0.000 0.000 2.478 7 L HA 0.034 4.374 4.340 -0.000 0.000 0.223 7 L C 0.786 177.656 176.870 -0.000 0.000 1.140 7 L CA 0.734 55.574 54.840 -0.000 0.000 0.842 7 L CB -0.273 41.786 42.059 -0.000 0.000 0.953 7 L HN 0.422 8.652 8.230 -0.000 0.000 0.452 8 N N 0.248 118.948 118.700 -0.000 0.000 2.644 8 N HA 0.357 5.097 4.740 -0.000 0.000 0.313 8 N C -0.882 174.628 175.510 -0.000 0.000 1.863 8 N CA 0.025 53.075 53.050 -0.000 0.000 0.918 8 N CB 1.764 40.251 38.487 -0.000 0.000 1.320 8 N HN 0.036 8.416 8.380 -0.000 0.000 0.490 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502