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 1hqj_1_A DATA FIRST_RESID 2 DATA SEQUENCE DELERRIREL EARIK 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 E N 1.437 121.637 120.200 -0.000 0.000 2.051 3 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 3 E C 1.975 178.575 176.600 -0.000 0.000 0.991 3 E CA 0.818 57.218 56.400 -0.000 0.000 0.799 3 E CB 0.047 29.747 29.700 -0.000 0.000 0.748 3 E HN 0.214 8.574 8.360 -0.000 0.000 0.449 4 L N 0.451 121.674 121.223 -0.000 0.000 2.093 4 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 4 L C 2.712 179.582 176.870 -0.000 0.000 1.085 4 L CA 1.370 56.210 54.840 -0.000 0.000 0.755 4 L CB -0.499 41.560 42.059 -0.000 0.000 0.904 4 L HN 0.258 8.488 8.230 -0.000 0.000 0.435 5 E N 0.717 120.917 120.200 -0.000 0.000 2.110 5 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 5 E C 2.521 179.121 176.600 -0.000 0.000 0.988 5 E CA 1.698 58.098 56.400 -0.000 0.000 0.804 5 E CB 0.113 29.813 29.700 -0.000 0.000 0.745 5 E HN 0.364 8.724 8.360 -0.000 0.000 0.458 6 R N 1.074 121.574 120.500 -0.000 0.000 2.096 6 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 6 R C 2.173 178.473 176.300 -0.000 0.000 1.127 6 R CA 1.765 57.865 56.100 -0.000 0.000 0.968 6 R CB -1.161 29.139 30.300 -0.000 0.000 0.861 6 R HN 0.206 8.476 8.270 -0.000 0.000 0.440 7 R N -0.226 120.274 120.500 -0.000 0.000 2.092 7 R HA 0.117 4.457 4.340 -0.000 0.000 0.231 7 R C 2.401 178.701 176.300 -0.000 0.000 1.119 7 R CA 1.526 57.626 56.100 -0.000 0.000 0.970 7 R CB -0.445 29.855 30.300 -0.000 0.000 0.864 7 R HN 0.455 8.725 8.270 -0.000 0.000 0.440 8 I N 0.463 121.033 120.570 -0.000 0.000 2.226 8 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 8 I C 2.358 178.475 176.117 -0.000 0.000 1.100 8 I CA 1.395 62.695 61.300 -0.000 0.000 1.374 8 I CB -0.205 37.795 38.000 -0.000 0.000 1.057 8 I HN 0.105 8.315 8.210 -0.000 0.000 0.413 9 R N 0.592 121.092 120.500 -0.000 0.000 2.105 9 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 9 R C 2.164 178.464 176.300 -0.000 0.000 1.135 9 R CA 1.455 57.555 56.100 -0.000 0.000 0.967 9 R CB -0.293 30.007 30.300 -0.000 0.000 0.861 9 R HN 0.474 8.744 8.270 -0.000 0.000 0.442 10 E N 0.518 120.718 120.200 -0.000 0.000 2.106 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 10 E C 2.053 178.653 176.600 -0.000 0.000 0.984 10 E CA 0.933 57.333 56.400 -0.000 0.000 0.806 10 E CB -0.054 29.646 29.700 -0.000 0.000 0.750 10 E HN 0.302 8.662 8.360 -0.000 0.000 0.458 11 L N 0.902 122.125 121.223 -0.000 0.000 2.056 11 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 11 L C 2.315 179.185 176.870 -0.000 0.000 1.078 11 L CA 1.215 56.055 54.840 -0.000 0.000 0.749 11 L CB -0.276 41.783 42.059 -0.000 0.000 0.901 11 L HN 0.092 8.322 8.230 -0.000 0.000 0.433 12 E N 0.071 120.271 120.200 -0.000 0.000 2.085 12 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 12 E C 2.282 178.882 176.600 -0.000 0.000 0.994 12 E CA 1.268 57.668 56.400 -0.000 0.000 0.801 12 E CB -0.200 29.500 29.700 -0.000 0.000 0.743 12 E HN 0.511 8.871 8.360 -0.000 0.000 0.453 13 A N 1.198 124.018 122.820 -0.000 0.000 1.898 13 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 13 A C 2.100 179.684 177.584 -0.000 0.000 1.181 13 A CA 1.619 53.656 52.037 -0.000 0.000 0.620 13 A CB -0.356 18.644 19.000 -0.000 0.000 0.819 13 A HN 0.025 8.175 8.150 -0.000 0.000 0.442 14 R N 0.768 121.268 120.500 -0.000 0.000 2.096 14 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 14 R C 1.719 178.019 176.300 -0.000 0.000 1.127 14 R CA 1.971 58.071 56.100 -0.000 0.000 0.968 14 R CB -0.677 29.623 30.300 -0.000 0.000 0.861 14 R HN 0.701 8.971 8.270 -0.000 0.000 0.440 15 I N -2.499 118.071 120.570 -0.000 0.000 3.793 15 I HA 0.199 4.369 4.170 -0.000 0.000 0.315 15 I C 0.463 176.580 176.117 -0.000 0.000 1.275 15 I CA -0.213 61.087 61.300 -0.000 0.000 1.214 15 I CB 0.006 38.006 38.000 -0.000 0.000 1.018 15 I HN -0.103 8.107 8.210 -0.000 0.000 0.439 16 K N 0.000 120.400 120.400 -0.000 0.000 0.000 16 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 16 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 16 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 16 K HN 0.000 8.250 8.250 -0.000 0.000 0.000