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 2uz6_1_O DATA FIRST_RESID 1 DATA SEQUENCE GccSRPPcIL NNPDLc 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 c N -0.319 118.281 118.600 -0.000 0.000 2.429 2 c HA -0.006 4.564 4.570 -0.000 0.000 0.277 2 c C 2.746 176.836 174.090 -0.000 0.000 1.262 2 c CA 1.904 58.233 56.329 -0.000 0.000 1.733 2 c CB -1.437 41.073 42.510 -0.000 0.000 2.010 2 c HN 0.632 8.862 8.230 -0.000 0.000 0.483 3 c N 2.155 120.755 118.600 -0.000 0.000 2.526 3 c HA 0.098 4.668 4.570 -0.000 0.000 0.286 3 c C 2.614 176.704 174.090 -0.000 0.000 1.416 3 c CA 1.013 57.342 56.329 -0.000 0.000 1.671 3 c CB -2.421 40.089 42.510 -0.000 0.000 1.650 3 c HN 0.886 9.116 8.230 -0.000 0.000 0.590 4 S N 0.844 116.544 115.700 -0.000 0.000 2.497 4 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 4 S C 0.649 175.249 174.600 -0.000 0.000 1.037 4 S CA -0.393 57.807 58.200 -0.000 0.000 0.920 4 S CB -0.011 63.189 63.200 -0.000 0.000 0.800 4 S HN 0.804 9.114 8.310 -0.000 0.000 0.505 5 R N 1.046 121.546 120.500 -0.000 0.000 2.393 5 R HA 0.574 4.914 4.340 -0.000 0.000 0.310 5 R C -2.681 173.619 176.300 -0.000 0.000 0.968 5 R CA -1.880 54.220 56.100 -0.000 0.000 0.867 5 R CB 0.651 30.951 30.300 -0.000 0.000 1.124 5 R HN -0.102 8.168 8.270 -0.000 0.000 0.450 6 P HA -0.152 4.268 4.420 -0.000 0.000 0.216 6 P C -1.474 175.826 177.300 -0.000 0.000 1.154 6 P CA 1.460 64.560 63.100 -0.000 0.000 0.865 6 P CB -0.594 31.106 31.700 -0.000 0.000 0.789 7 P HA 0.033 4.453 4.420 -0.000 0.000 0.236 7 P C 1.362 178.662 177.300 -0.000 0.000 1.177 7 P CA 0.727 63.827 63.100 -0.000 0.000 0.773 7 P CB -0.526 31.174 31.700 -0.000 0.000 0.878 8 c N -0.270 118.330 118.600 -0.000 0.000 2.539 8 c HA 0.164 4.734 4.570 -0.000 0.000 0.268 8 c C 2.267 176.357 174.090 -0.000 0.000 1.395 8 c CA -0.155 56.174 56.329 -0.000 0.000 1.757 8 c CB -1.581 40.929 42.510 -0.000 0.000 1.851 8 c HN 0.105 8.335 8.230 -0.000 0.000 0.545 9 I N -0.994 119.576 120.570 -0.000 0.000 3.708 9 I HA 0.059 4.229 4.170 -0.000 0.000 0.302 9 I C 2.346 178.463 176.117 -0.000 0.000 1.255 9 I CA 0.347 61.647 61.300 -0.000 0.000 1.362 9 I CB -0.715 37.285 38.000 -0.000 0.000 1.100 9 I HN 0.179 8.389 8.210 -0.000 0.000 0.434 10 L N 1.666 122.889 121.223 -0.000 0.000 2.012 10 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 10 L C 2.210 179.080 176.870 -0.000 0.000 1.073 10 L CA 1.870 56.710 54.840 -0.000 0.000 0.748 10 L CB -0.507 41.552 42.059 -0.000 0.000 0.891 10 L HN 0.391 8.621 8.230 -0.000 0.000 0.431 11 N N 0.073 118.773 118.700 -0.000 0.000 2.457 11 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 11 N C 0.116 175.626 175.510 -0.000 0.000 1.050 11 N CA 0.621 53.671 53.050 -0.000 0.000 0.906 11 N CB 0.018 38.505 38.487 -0.000 0.000 0.968 11 N HN 0.369 8.749 8.380 -0.000 0.000 0.445 12 N N 0.706 119.406 118.700 -0.000 0.000 2.791 12 N HA 0.166 4.906 4.740 -0.000 0.000 0.265 12 N C -2.029 173.481 175.510 -0.000 0.000 1.580 12 N CA -0.887 52.163 53.050 -0.000 0.000 0.809 12 N CB 2.292 40.779 38.487 -0.000 0.000 1.178 12 N HN 0.103 8.483 8.380 -0.000 0.000 0.499 13 P HA -0.102 4.318 4.420 -0.000 0.000 0.208 13 P C 0.726 178.026 177.300 -0.000 0.000 1.203 13 P CA 1.460 64.559 63.100 -0.000 0.000 0.920 13 P CB 0.228 31.928 31.700 -0.000 0.000 0.769 14 D N -0.172 120.228 120.400 -0.000 0.000 2.224 14 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 14 D C 1.310 177.610 176.300 -0.000 0.000 0.965 14 D CA 0.679 54.679 54.000 -0.000 0.000 0.852 14 D CB -1.284 39.516 40.800 -0.000 0.000 0.947 14 D HN 0.204 8.574 8.370 -0.000 0.000 0.494 15 L N 0.307 121.530 121.223 -0.000 0.000 2.990 15 L HA 0.306 4.646 4.340 -0.000 0.000 0.231 15 L C -0.398 176.472 176.870 -0.000 0.000 1.341 15 L CA -0.547 54.293 54.840 -0.000 0.000 1.208 15 L CB 0.118 42.177 42.059 -0.000 0.000 1.571 15 L HN 0.164 8.394 8.230 -0.000 0.000 0.453 16 c N 0.000 118.600 118.600 -0.000 0.000 2.653 16 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 16 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 16 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 16 c HN 0.000 8.230 8.230 -0.000 0.000 0.568