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 2asq_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVDVIDLTIE SSSD 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 V N 2.092 122.006 119.914 -0.000 0.000 2.775 2 V HA 0.068 4.188 4.120 -0.000 0.000 0.299 2 V C -0.211 175.883 176.094 -0.000 0.000 1.062 2 V CA -0.340 61.960 62.300 -0.000 0.000 1.063 2 V CB 0.602 32.425 31.823 -0.000 0.000 0.994 2 V HN 0.146 8.336 8.190 -0.000 0.000 0.483 3 D N 3.007 123.407 120.400 -0.000 0.000 2.424 3 D HA -0.042 4.598 4.640 -0.000 0.000 0.244 3 D C -0.656 175.644 176.300 -0.000 0.000 1.134 3 D CA 0.350 54.350 54.000 -0.000 0.000 0.881 3 D CB 0.869 41.669 40.800 -0.000 0.000 1.191 3 D HN -0.039 8.331 8.370 -0.000 0.000 0.445 4 V N 4.235 124.149 119.914 -0.000 0.000 2.383 4 V HA 0.080 4.200 4.120 -0.000 0.000 0.275 4 V C -0.721 175.373 176.094 -0.000 0.000 1.036 4 V CA -0.918 61.382 62.300 -0.000 0.000 0.889 4 V CB 1.374 33.197 31.823 -0.000 0.000 0.985 4 V HN 0.176 8.366 8.190 -0.000 0.000 0.459 5 I N 9.487 130.057 120.570 -0.000 0.000 2.574 5 I HA -0.194 3.976 4.170 -0.000 0.000 0.291 5 I C -0.713 175.404 176.117 -0.000 0.000 1.131 5 I CA 0.457 61.757 61.300 -0.000 0.000 1.352 5 I CB -0.626 37.374 38.000 -0.000 0.000 1.431 5 I HN 0.305 8.515 8.210 -0.000 0.000 0.543 6 D N 8.797 129.197 120.400 -0.000 0.000 2.374 6 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 6 D C -0.589 175.711 176.300 -0.000 0.000 1.229 6 D CA 0.601 54.601 54.000 -0.000 0.000 0.895 6 D CB -0.122 40.678 40.800 -0.000 0.000 1.046 6 D HN 0.096 8.466 8.370 -0.000 0.000 0.498 7 L N 1.858 123.081 121.223 -0.000 0.000 3.410 7 L HA 0.303 4.643 4.340 -0.000 0.000 0.309 7 L C -0.310 176.560 176.870 -0.000 0.000 1.254 7 L CA -0.792 54.048 54.840 -0.000 0.000 1.048 7 L CB 0.957 43.016 42.059 -0.000 0.000 1.442 7 L HN -0.075 8.155 8.230 -0.000 0.000 0.615 8 T N 0.155 114.709 114.554 -0.000 0.000 2.870 8 T HA -0.089 4.261 4.350 -0.000 0.000 0.300 8 T C 0.199 174.899 174.700 -0.000 0.000 0.989 8 T CA -0.196 61.904 62.100 -0.000 0.000 1.139 8 T CB 0.576 69.444 68.868 -0.000 0.000 0.920 8 T HN -0.553 7.687 8.240 -0.000 0.000 0.537 9 I N 5.885 126.455 120.570 -0.000 0.000 2.577 9 I HA -0.251 3.919 4.170 -0.000 0.000 0.299 9 I C -0.555 175.562 176.117 -0.000 0.000 1.157 9 I CA 1.352 62.652 61.300 -0.000 0.000 1.418 9 I CB -1.447 36.553 38.000 -0.000 0.000 1.467 9 I HN 0.405 8.615 8.210 -0.000 0.000 0.624 10 E N 6.576 126.776 120.200 -0.000 0.000 3.269 10 E HA 0.064 4.414 4.350 -0.000 0.000 0.272 10 E C -0.242 176.358 176.600 -0.000 0.000 1.191 10 E CA 0.068 56.468 56.400 -0.000 0.000 1.940 10 E CB 1.545 31.245 29.700 -0.000 0.000 2.232 10 E HN 0.314 8.674 8.360 -0.000 0.000 0.979 11 S N 2.761 118.461 115.700 -0.000 0.000 2.525 11 S HA 0.275 4.745 4.470 -0.000 0.000 0.290 11 S C -0.133 174.467 174.600 -0.000 0.000 1.152 11 S CA -0.395 57.805 58.200 -0.000 0.000 1.072 11 S CB 0.992 64.192 63.200 -0.000 0.000 1.027 11 S HN 0.022 8.332 8.310 -0.000 0.000 0.500 12 S N 4.562 120.262 115.700 -0.000 0.000 3.024 12 S HA 0.040 4.510 4.470 -0.000 0.000 0.316 12 S C -0.463 174.137 174.600 -0.000 0.000 1.197 12 S CA 1.044 59.244 58.200 -0.000 0.000 1.097 12 S CB -0.770 62.430 63.200 -0.000 0.000 1.471 12 S HN 0.411 8.721 8.310 -0.000 0.000 0.543 13 S N 3.065 118.765 115.700 -0.000 0.000 2.937 13 S HA 0.207 4.677 4.470 -0.000 0.000 0.252 13 S C -0.678 173.922 174.600 -0.000 0.000 1.022 13 S CA -0.046 58.154 58.200 -0.000 0.000 1.079 13 S CB 1.176 64.376 63.200 -0.000 0.000 1.035 13 S HN -0.003 8.307 8.310 -0.000 0.000 0.594 14 D N 0.000 120.400 120.400 -0.000 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 14 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 14 D HN 0.000 8.370 8.370 -0.000 0.000 0.683