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_L 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 -0.508 118.092 118.600 -0.000 0.000 2.440 2 c HA -0.008 4.562 4.570 -0.000 0.000 0.278 2 c C 2.749 176.839 174.090 -0.000 0.000 1.295 2 c CA 1.852 58.181 56.329 -0.000 0.000 1.738 2 c CB -1.428 41.082 42.510 -0.000 0.000 1.987 2 c HN 0.660 8.890 8.230 -0.000 0.000 0.492 3 c N 1.667 120.267 118.600 -0.000 0.000 2.522 3 c HA 0.067 4.637 4.570 -0.000 0.000 0.271 3 c C 2.844 176.934 174.090 -0.000 0.000 1.425 3 c CA 1.069 57.398 56.329 -0.000 0.000 1.751 3 c CB -1.785 40.724 42.510 -0.000 0.000 1.775 3 c HN 0.876 9.106 8.230 -0.000 0.000 0.557 4 S N 1.346 117.046 115.700 -0.000 0.000 2.478 4 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 4 S C 0.725 175.325 174.600 -0.000 0.000 1.008 4 S CA -0.141 58.059 58.200 -0.000 0.000 0.928 4 S CB -0.152 63.048 63.200 -0.000 0.000 0.781 4 S HN 0.830 9.140 8.310 -0.000 0.000 0.518 5 R N 0.658 121.158 120.500 -0.000 0.000 2.387 5 R HA 0.540 4.880 4.340 -0.000 0.000 0.314 5 R C -2.747 173.553 176.300 -0.000 0.000 0.958 5 R CA -2.022 54.078 56.100 -0.000 0.000 0.846 5 R CB 0.792 31.092 30.300 -0.000 0.000 1.147 5 R HN -0.090 8.180 8.270 -0.000 0.000 0.447 6 P HA -0.183 4.237 4.420 -0.000 0.000 0.217 6 P C -1.400 175.900 177.300 -0.000 0.000 1.162 6 P CA 1.634 64.734 63.100 -0.000 0.000 0.901 6 P CB -0.747 30.953 31.700 -0.000 0.000 0.793 7 P HA -0.093 4.327 4.420 -0.000 0.000 0.220 7 P C 1.678 178.978 177.300 -0.000 0.000 1.148 7 P CA 1.095 64.195 63.100 -0.000 0.000 0.803 7 P CB -0.566 31.134 31.700 -0.000 0.000 0.782 8 c N -0.700 117.900 118.600 -0.000 0.000 2.467 8 c HA 0.045 4.615 4.570 -0.000 0.000 0.279 8 c C 2.754 176.844 174.090 -0.000 0.000 1.347 8 c CA 0.028 56.357 56.329 -0.000 0.000 1.748 8 c CB -1.711 40.799 42.510 -0.000 0.000 1.977 8 c HN 0.068 8.298 8.230 -0.000 0.000 0.501 9 I N 0.432 121.002 120.570 -0.000 0.000 2.286 9 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 9 I C 2.392 178.509 176.117 -0.000 0.000 1.115 9 I CA 1.435 62.735 61.300 -0.000 0.000 1.392 9 I CB -0.410 37.590 38.000 -0.000 0.000 1.065 9 I HN 0.333 8.543 8.210 -0.000 0.000 0.418 10 L N 0.491 121.714 121.223 -0.000 0.000 2.093 10 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 10 L C 1.881 178.751 176.870 -0.000 0.000 1.085 10 L CA 1.209 56.049 54.840 -0.000 0.000 0.755 10 L CB -0.480 41.579 42.059 -0.000 0.000 0.904 10 L HN 0.345 8.575 8.230 -0.000 0.000 0.435 11 N N -0.094 118.606 118.700 -0.000 0.000 2.412 11 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 11 N C -0.002 175.508 175.510 -0.000 0.000 1.101 11 N CA 0.485 53.535 53.050 -0.000 0.000 0.881 11 N CB 0.193 38.680 38.487 -0.000 0.000 0.969 11 N HN 0.331 8.711 8.380 -0.000 0.000 0.459 12 N N 0.370 119.070 118.700 -0.000 0.000 2.687 12 N HA 0.141 4.881 4.740 -0.000 0.000 0.275 12 N C -2.119 173.391 175.510 -0.000 0.000 1.789 12 N CA -0.783 52.267 53.050 -0.000 0.000 0.806 12 N CB 2.082 40.569 38.487 -0.000 0.000 1.256 12 N HN 0.067 8.447 8.380 -0.000 0.000 0.500 13 P HA -0.135 4.285 4.420 -0.000 0.000 0.214 13 P C 0.682 177.982 177.300 -0.000 0.000 1.162 13 P CA 1.626 64.726 63.100 -0.000 0.000 0.879 13 P CB 0.305 32.005 31.700 -0.000 0.000 0.786 14 D N 0.031 120.431 120.400 -0.000 0.000 2.249 14 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 14 D C 1.853 178.153 176.300 -0.000 0.000 0.962 14 D CA 0.495 54.495 54.000 -0.000 0.000 0.860 14 D CB -1.508 39.292 40.800 -0.000 0.000 0.955 14 D HN 0.191 8.561 8.370 -0.000 0.000 0.505 15 L N 0.001 121.224 121.223 -0.000 0.000 2.737 15 L HA 0.099 4.439 4.340 -0.000 0.000 0.246 15 L C 0.343 177.213 176.870 -0.000 0.000 1.153 15 L CA -0.268 54.572 54.840 -0.000 0.000 0.920 15 L CB -0.420 41.639 42.059 -0.000 0.000 1.090 15 L HN 0.135 8.365 8.230 -0.000 0.000 0.430 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