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 1oeb_1_D DATA FIRST_RESID 2 DATA SEQUENCE APSIDRSTKP PL 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 P HA 0.412 4.832 4.420 -0.000 0.000 0.268 3 P C 0.281 177.581 177.300 -0.000 0.000 1.208 3 P CA 0.015 63.115 63.100 -0.000 0.000 0.777 3 P CB 0.404 32.105 31.700 -0.000 0.000 0.875 4 S N 0.597 116.297 115.700 -0.000 0.000 2.563 4 S HA 0.139 4.609 4.470 -0.000 0.000 0.284 4 S C 0.452 175.052 174.600 -0.000 0.000 1.331 4 S CA -0.077 58.123 58.200 -0.000 0.000 1.047 4 S CB -0.064 63.136 63.200 -0.000 0.000 0.859 4 S HN 0.247 8.557 8.310 -0.000 0.000 0.514 5 I N 2.325 122.895 120.570 -0.000 0.000 2.378 5 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 5 I C -0.439 175.678 176.117 -0.000 0.000 0.992 5 I CA -0.453 60.847 61.300 -0.000 0.000 1.154 5 I CB 1.564 39.565 38.000 -0.000 0.000 1.315 5 I HN 0.434 8.644 8.210 -0.000 0.000 0.448 6 D N 6.199 126.599 120.400 -0.000 0.000 2.460 6 D HA 0.262 4.902 4.640 -0.000 0.000 0.232 6 D C 0.828 177.128 176.300 -0.000 0.000 1.079 6 D CA -0.390 53.610 54.000 -0.000 0.000 0.864 6 D CB 0.997 41.797 40.800 -0.000 0.000 1.048 6 D HN 0.387 8.757 8.370 -0.000 0.000 0.523 7 R N 1.201 121.701 120.500 -0.000 0.000 2.276 7 R HA -0.040 4.300 4.340 -0.000 0.000 0.203 7 R C 1.916 178.216 176.300 -0.000 0.000 1.017 7 R CA 0.677 56.778 56.100 -0.000 0.000 1.010 7 R CB 0.129 30.429 30.300 -0.000 0.000 0.900 7 R HN 0.404 8.674 8.270 -0.000 0.000 0.469 8 S N 0.298 115.998 115.700 -0.000 0.000 2.469 8 S HA -0.118 4.352 4.470 -0.000 0.000 0.238 8 S C 1.803 176.403 174.600 -0.000 0.000 0.998 8 S CA 1.471 59.671 58.200 -0.000 0.000 0.957 8 S CB -0.290 62.910 63.200 -0.000 0.000 0.764 8 S HN 0.370 8.680 8.310 -0.000 0.000 0.514 9 T N -1.494 113.060 114.554 -0.000 0.000 3.122 9 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 9 T C 0.329 175.029 174.700 -0.000 0.000 1.067 9 T CA -0.531 61.569 62.100 -0.000 0.000 0.966 9 T CB -0.300 68.568 68.868 -0.000 0.000 1.002 9 T HN 0.224 8.464 8.240 -0.000 0.000 0.542 10 K N 3.681 124.081 120.400 -0.000 0.000 2.416 10 K HA 0.230 4.550 4.320 -0.000 0.000 0.283 10 K C -2.032 174.568 176.600 -0.000 0.000 1.037 10 K CA -1.104 55.183 56.287 -0.000 0.000 0.995 10 K CB 0.404 32.904 32.500 -0.000 0.000 0.938 10 K HN 0.349 8.599 8.250 -0.000 0.000 0.475 11 P HA 0.267 4.687 4.420 -0.000 0.000 0.276 11 P C -2.583 174.717 177.300 -0.000 0.000 1.252 11 P CA -1.389 61.711 63.100 -0.000 0.000 0.802 11 P CB -0.306 31.394 31.700 -0.000 0.000 1.035 12 P HA 0.085 4.505 4.420 -0.000 0.000 0.269 12 P C -1.050 176.250 177.300 -0.000 0.000 1.209 12 P CA -0.268 62.832 63.100 -0.000 0.000 0.776 12 P CB 0.243 31.943 31.700 -0.000 0.000 0.876 13 L N 0.000 121.223 121.223 -0.000 0.000 2.949 13 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 13 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 13 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 13 L HN 0.000 8.230 8.230 -0.000 0.000 0.502