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_E 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 1.225 121.425 120.200 -0.000 0.000 2.046 3 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 3 E C 2.240 178.840 176.600 -0.000 0.000 0.982 3 E CA 0.621 57.021 56.400 -0.000 0.000 0.800 3 E CB 0.006 29.706 29.700 -0.000 0.000 0.756 3 E HN 0.310 8.670 8.360 -0.000 0.000 0.449 4 L N 0.577 121.800 121.223 -0.000 0.000 2.056 4 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 4 L C 2.726 179.596 176.870 -0.000 0.000 1.078 4 L CA 1.416 56.256 54.840 -0.000 0.000 0.749 4 L CB -0.424 41.635 42.059 -0.000 0.000 0.901 4 L HN 0.218 8.448 8.230 -0.000 0.000 0.433 5 E N 0.463 120.663 120.200 -0.000 0.000 2.106 5 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 5 E C 2.341 178.941 176.600 -0.000 0.000 0.984 5 E CA 0.898 57.298 56.400 -0.000 0.000 0.806 5 E CB 0.063 29.763 29.700 -0.000 0.000 0.750 5 E HN 0.238 8.598 8.360 -0.000 0.000 0.458 6 R N 0.516 121.016 120.500 -0.000 0.000 2.096 6 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 6 R C 2.255 178.555 176.300 -0.000 0.000 1.139 6 R CA 1.944 58.044 56.100 -0.000 0.000 0.952 6 R CB -0.124 30.176 30.300 -0.000 0.000 0.854 6 R HN 0.094 8.364 8.270 -0.000 0.000 0.436 7 R N -0.015 120.485 120.500 -0.000 0.000 2.092 7 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 7 R C 2.389 178.689 176.300 -0.000 0.000 1.119 7 R CA 1.602 57.702 56.100 -0.000 0.000 0.970 7 R CB -0.283 30.017 30.300 -0.000 0.000 0.864 7 R HN 0.319 8.589 8.270 -0.000 0.000 0.440 8 I N 0.315 120.885 120.570 -0.000 0.000 2.252 8 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 8 I C 2.537 178.654 176.117 -0.000 0.000 1.102 8 I CA 1.203 62.503 61.300 -0.000 0.000 1.385 8 I CB -0.207 37.793 38.000 -0.000 0.000 1.064 8 I HN 0.120 8.330 8.210 -0.000 0.000 0.414 9 R N 0.447 120.947 120.500 -0.000 0.000 2.091 9 R HA -0.246 4.094 4.340 -0.000 0.000 0.238 9 R C 2.241 178.541 176.300 -0.000 0.000 1.136 9 R CA 1.875 57.975 56.100 -0.000 0.000 0.959 9 R CB -0.277 30.023 30.300 -0.000 0.000 0.856 9 R HN 0.311 8.581 8.270 -0.000 0.000 0.437 10 E N 1.015 121.215 120.200 -0.000 0.000 2.077 10 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 10 E C 1.895 178.495 176.600 -0.000 0.000 0.989 10 E CA 1.178 57.578 56.400 -0.000 0.000 0.800 10 E CB -0.260 29.440 29.700 -0.000 0.000 0.746 10 E HN 0.267 8.627 8.360 -0.000 0.000 0.452 11 L N 0.322 121.545 121.223 -0.000 0.000 2.046 11 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 11 L C 2.530 179.400 176.870 -0.000 0.000 1.077 11 L CA 1.721 56.561 54.840 -0.000 0.000 0.747 11 L CB -0.472 41.587 42.059 -0.000 0.000 0.896 11 L HN 0.209 8.439 8.230 -0.000 0.000 0.432 12 E N 0.187 120.387 120.200 -0.000 0.000 2.077 12 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 12 E C 2.328 178.928 176.600 -0.000 0.000 0.989 12 E CA 1.127 57.527 56.400 -0.000 0.000 0.800 12 E CB -0.191 29.509 29.700 -0.000 0.000 0.746 12 E HN 0.499 8.859 8.360 -0.000 0.000 0.452 13 A N 1.326 124.146 122.820 -0.000 0.000 1.940 13 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 13 A C 2.044 179.628 177.584 -0.000 0.000 1.176 13 A CA 1.411 53.448 52.037 -0.000 0.000 0.631 13 A CB -0.324 18.676 19.000 -0.000 0.000 0.814 13 A HN 0.081 8.231 8.150 -0.000 0.000 0.446 14 R N -0.922 119.578 120.500 -0.000 0.000 2.062 14 R HA 0.143 4.483 4.340 -0.000 0.000 0.226 14 R C 1.923 178.223 176.300 -0.000 0.000 1.125 14 R CA 1.483 57.583 56.100 -0.000 0.000 0.966 14 R CB -0.287 30.013 30.300 -0.000 0.000 0.861 14 R HN 0.539 8.809 8.270 -0.000 0.000 0.433 15 I N 0.198 120.768 120.570 -0.000 0.000 2.494 15 I HA -0.081 4.089 4.170 -0.000 0.000 0.250 15 I C 0.740 176.857 176.117 -0.000 0.000 1.112 15 I CA 0.827 62.127 61.300 -0.000 0.000 1.438 15 I CB 0.154 38.154 38.000 -0.000 0.000 1.111 15 I HN 0.021 8.231 8.210 -0.000 0.000 0.431 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