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 1qcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSNKGAIIGL M 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.417 116.117 115.700 -0.000 0.000 2.530 2 S HA -0.014 4.456 4.470 -0.000 0.000 0.203 2 S C -1.472 173.128 174.600 -0.000 0.000 0.787 2 S CA -0.142 58.058 58.200 -0.000 0.000 1.015 2 S CB 1.177 64.377 63.200 -0.000 0.000 1.687 2 S HN -0.252 8.058 8.310 -0.000 0.000 0.484 3 N N 0.430 119.130 118.700 -0.000 0.000 2.756 3 N HA -0.255 4.485 4.740 -0.000 0.000 0.248 3 N C -0.232 175.278 175.510 -0.000 0.000 1.062 3 N CA 0.199 53.249 53.050 -0.000 0.000 0.696 3 N CB -0.449 38.038 38.487 -0.000 0.000 0.946 3 N HN 0.244 8.624 8.380 -0.000 0.000 0.548 4 K N 0.628 121.028 120.400 -0.000 0.000 2.001 4 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 4 K C 1.456 178.056 176.600 -0.000 0.000 1.048 4 K CA 3.035 59.322 56.287 -0.000 0.000 0.932 4 K CB 0.039 32.539 32.500 -0.000 0.000 0.715 4 K HN 0.002 8.252 8.250 -0.000 0.000 0.437 5 G N -2.683 106.117 108.800 -0.000 0.000 2.532 5 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.222 5 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.222 5 G C 0.925 175.825 174.900 -0.000 0.000 1.102 5 G CA 1.798 46.898 45.100 -0.000 0.000 0.742 5 G HN 0.144 8.434 8.290 -0.000 0.000 0.577 6 A N 1.060 123.880 122.820 -0.000 0.000 1.874 6 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 6 A C 2.252 179.836 177.584 -0.000 0.000 1.189 6 A CA 2.040 54.077 52.037 -0.000 0.000 0.615 6 A CB -0.340 18.660 19.000 -0.000 0.000 0.830 6 A HN -0.253 7.726 8.150 -0.000 0.171 0.443 7 I N -0.169 120.401 120.570 -0.000 0.000 2.530 7 I HA -0.525 3.645 4.170 -0.000 0.000 0.257 7 I C 1.393 177.510 176.117 -0.000 0.000 1.179 7 I CA 3.895 65.195 61.300 -0.000 0.000 1.440 7 I CB -0.146 37.854 38.000 -0.000 0.000 1.087 7 I HN -0.346 7.778 8.210 -0.000 0.086 0.440 8 I N -0.024 120.546 120.570 -0.000 0.000 2.264 8 I HA -0.415 3.755 4.170 -0.000 0.000 0.248 8 I C 1.238 177.355 176.117 -0.000 0.000 1.111 8 I CA 2.575 63.875 61.300 -0.000 0.000 1.382 8 I CB 0.025 38.025 38.000 -0.000 0.000 1.060 8 I HN -0.232 7.828 8.210 -0.000 0.150 0.418 9 G N -0.743 108.057 108.800 -0.000 0.000 2.408 9 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 9 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 9 G C 0.637 175.537 174.900 -0.000 0.000 1.156 9 G CA 0.994 46.094 45.100 -0.000 0.000 0.793 9 G HN -0.268 7.908 8.290 -0.000 0.114 0.535 10 L N 1.380 122.603 121.223 -0.000 0.000 2.021 10 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 10 L C 0.963 177.833 176.870 -0.000 0.000 1.074 10 L CA 2.017 56.858 54.840 -0.000 0.000 0.760 10 L CB 0.282 42.341 42.059 -0.000 0.000 0.889 10 L HN -0.749 7.410 8.230 -0.000 0.071 0.433 11 M N 0.000 119.600 119.600 -0.000 0.000 0.000 11 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 11 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 11 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 11 M HN 0.000 8.290 8.290 -0.000 -0.000 0.000