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_F 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 1.182 121.382 120.200 -0.000 0.000 2.077 3 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 3 E C 1.877 178.477 176.600 -0.000 0.000 0.989 3 E CA 0.893 57.293 56.400 -0.000 0.000 0.800 3 E CB 0.052 29.752 29.700 -0.000 0.000 0.746 3 E HN 0.322 8.682 8.360 -0.000 0.000 0.452 4 L N 0.407 121.630 121.223 -0.000 0.000 2.109 4 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 4 L C 2.709 179.579 176.870 -0.000 0.000 1.086 4 L CA 1.168 56.008 54.840 -0.000 0.000 0.760 4 L CB -0.504 41.555 42.059 -0.000 0.000 0.910 4 L HN 0.223 8.453 8.230 -0.000 0.000 0.437 5 E N 0.950 121.150 120.200 -0.000 0.000 2.085 5 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 5 E C 2.513 179.113 176.600 -0.000 0.000 0.994 5 E CA 1.968 58.368 56.400 -0.000 0.000 0.801 5 E CB 0.108 29.808 29.700 -0.000 0.000 0.743 5 E HN 0.385 8.745 8.360 -0.000 0.000 0.453 6 R N 1.083 121.583 120.500 -0.000 0.000 2.081 6 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 6 R C 2.216 178.516 176.300 -0.000 0.000 1.131 6 R CA 1.837 57.937 56.100 -0.000 0.000 0.960 6 R CB -1.224 29.076 30.300 -0.000 0.000 0.856 6 R HN 0.231 8.501 8.270 -0.000 0.000 0.436 7 R N -0.248 120.252 120.500 -0.000 0.000 2.092 7 R HA 0.113 4.453 4.340 -0.000 0.000 0.231 7 R C 2.441 178.741 176.300 -0.000 0.000 1.119 7 R CA 1.562 57.662 56.100 -0.000 0.000 0.970 7 R CB -0.456 29.844 30.300 -0.000 0.000 0.864 7 R HN 0.457 8.727 8.270 -0.000 0.000 0.440 8 I N 0.466 121.036 120.570 -0.000 0.000 2.226 8 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 8 I C 2.356 178.473 176.117 -0.000 0.000 1.100 8 I CA 1.388 62.688 61.300 -0.000 0.000 1.374 8 I CB -0.198 37.802 38.000 -0.000 0.000 1.057 8 I HN 0.127 8.337 8.210 -0.000 0.000 0.413 9 R N 0.537 121.037 120.500 -0.000 0.000 2.096 9 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 9 R C 2.151 178.451 176.300 -0.000 0.000 1.127 9 R CA 1.448 57.548 56.100 -0.000 0.000 0.968 9 R CB -0.269 30.031 30.300 -0.000 0.000 0.861 9 R HN 0.456 8.726 8.270 -0.000 0.000 0.440 10 E N 0.494 120.694 120.200 -0.000 0.000 2.106 10 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 10 E C 2.017 178.617 176.600 -0.000 0.000 0.984 10 E CA 0.894 57.294 56.400 -0.000 0.000 0.806 10 E CB -0.018 29.682 29.700 -0.000 0.000 0.750 10 E HN 0.284 8.644 8.360 -0.000 0.000 0.458 11 L N 0.855 122.078 121.223 -0.000 0.000 2.017 11 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 11 L C 2.312 179.182 176.870 -0.000 0.000 1.073 11 L CA 1.287 56.127 54.840 -0.000 0.000 0.745 11 L CB -0.349 41.710 42.059 -0.000 0.000 0.894 11 L HN 0.110 8.340 8.230 -0.000 0.000 0.432 12 E N 0.129 120.329 120.200 -0.000 0.000 2.085 12 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 12 E C 2.276 178.876 176.600 -0.000 0.000 0.994 12 E CA 1.235 57.635 56.400 -0.000 0.000 0.801 12 E CB -0.186 29.515 29.700 -0.000 0.000 0.743 12 E HN 0.514 8.874 8.360 -0.000 0.000 0.453 13 A N 1.368 124.188 122.820 -0.000 0.000 1.898 13 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 13 A C 2.054 179.638 177.584 -0.000 0.000 1.181 13 A CA 0.920 52.957 52.037 -0.000 0.000 0.620 13 A CB -0.221 18.779 19.000 -0.000 0.000 0.819 13 A HN 0.027 8.177 8.150 -0.000 0.000 0.442 14 R N -0.438 120.062 120.500 -0.000 0.000 2.120 14 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 14 R C 1.711 178.011 176.300 -0.000 0.000 1.123 14 R CA 1.008 57.108 56.100 -0.000 0.000 0.975 14 R CB -0.412 29.888 30.300 -0.000 0.000 0.866 14 R HN 0.463 8.733 8.270 -0.000 0.000 0.446 15 I N 0.874 121.444 120.570 -0.000 0.000 2.928 15 I HA -0.094 4.076 4.170 -0.000 0.000 0.266 15 I C 0.785 176.902 176.117 -0.000 0.000 1.234 15 I CA 0.743 62.043 61.300 -0.000 0.000 1.483 15 I CB -0.256 37.744 38.000 -0.000 0.000 1.097 15 I HN 0.061 8.271 8.210 -0.000 0.000 0.455 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