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 1f0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWKLFKKIGI GKFLHSAKKF 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 K HA 0.000 4.206 4.320 -0.189 0.000 0.191 1 K C 0.000 176.455 176.600 -0.242 0.000 0.988 1 K CA 0.000 56.172 56.287 -0.191 0.000 0.838 1 K CB 0.000 32.351 32.500 -0.249 0.000 1.064 2 W N -0.753 120.532 121.300 -0.025 0.000 2.698 2 W HA 0.021 4.676 4.660 -0.008 0.000 0.445 2 W C -0.636 175.887 176.519 0.007 0.000 1.013 2 W CA -0.481 56.859 57.345 -0.008 0.000 1.202 2 W CB 1.021 30.477 29.460 -0.006 0.000 1.453 2 W HN -0.466 7.786 8.180 0.120 0.000 0.610 3 K N 1.207 121.870 120.400 0.438 0.000 3.226 3 K HA 0.012 4.448 4.320 0.193 0.000 0.268 3 K C -0.990 175.686 176.600 0.126 0.000 1.217 3 K CA 0.042 56.444 56.287 0.191 0.000 1.242 3 K CB -1.332 31.215 32.500 0.078 0.000 1.389 3 K HN 0.145 8.668 8.250 0.456 0.000 0.406 4 L N 0.449 121.788 121.223 0.192 0.000 2.115 4 L HA -0.071 4.332 4.340 0.105 0.000 0.200 4 L C 1.002 178.025 176.870 0.255 0.000 1.094 4 L CA 2.376 57.327 54.840 0.186 0.000 0.769 4 L CB 0.315 42.509 42.059 0.224 0.000 0.931 4 L HN -0.470 7.802 8.230 0.245 0.105 0.455 5 F N -0.857 119.111 119.950 0.030 0.000 2.269 5 F HA -0.282 4.251 4.527 0.009 0.000 0.301 5 F C 1.846 177.650 175.800 0.007 0.000 1.082 5 F CA 2.483 60.492 58.000 0.016 0.000 1.360 5 F CB -0.312 38.701 39.000 0.021 0.000 1.041 5 F HN 0.189 8.760 8.300 0.451 0.000 0.512 6 K N -3.886 116.622 120.400 0.181 0.000 2.525 6 K HA -0.068 4.292 4.320 0.067 0.000 0.192 6 K C 0.535 177.143 176.600 0.013 0.000 1.029 6 K CA 1.150 57.485 56.287 0.081 0.000 1.029 6 K CB -0.233 32.322 32.500 0.091 0.000 0.814 6 K HN 0.152 8.510 8.250 0.222 0.026 0.503 7 K N -1.585 118.811 120.400 -0.007 0.000 3.199 7 K HA 0.167 4.421 4.320 -0.110 0.000 0.181 7 K C -0.689 175.837 176.600 -0.123 0.000 1.067 7 K CA -0.470 55.760 56.287 -0.094 0.000 1.021 7 K CB 0.892 33.324 32.500 -0.112 0.000 0.688 7 K HN -0.367 7.696 8.250 0.040 0.211 0.415 8 I N 0.304 120.826 120.570 -0.080 0.000 2.479 8 I HA -0.524 3.652 4.170 -0.021 -0.019 0.258 8 I C 1.497 177.558 176.117 -0.094 0.000 1.165 8 I CA 3.824 65.082 61.300 -0.070 0.000 1.422 8 I CB -0.304 37.623 38.000 -0.121 0.000 1.087 8 I HN -0.592 7.574 8.210 -0.073 0.000 0.441 9 G N 0.531 109.246 108.800 -0.141 0.000 2.475 9 G HA2 -0.418 3.572 3.960 0.050 0.000 0.220 9 G HA3 -0.418 3.432 3.960 -0.183 0.000 0.220 9 G C 1.005 175.728 174.900 -0.294 0.000 1.125 9 G CA 1.739 46.762 45.100 -0.129 0.000 0.755 9 G HN -0.174 7.979 8.290 -0.143 0.050 0.565 10 I N 1.206 121.490 120.570 -0.477 0.000 2.264 10 I HA -0.475 3.305 4.170 -0.650 0.000 0.248 10 I C 1.357 177.466 176.117 -0.014 0.000 1.111 10 I CA 2.930 64.007 61.300 -0.372 0.000 1.382 10 I CB -0.122 37.720 38.000 -0.264 0.000 1.060 10 I HN 0.381 8.205 8.210 -0.406 0.142 0.418 11 G N -2.338 106.464 108.800 0.003 0.000 2.402 11 G HA2 -0.274 3.725 3.960 0.065 0.000 0.216 11 G HA3 -0.274 3.714 3.960 0.046 0.000 0.216 11 G C 1.627 176.610 174.900 0.138 0.000 1.162 11 G CA 1.582 46.721 45.100 0.065 0.000 0.777 11 G HN 0.022 8.162 8.290 -0.046 0.123 0.539 12 K N 0.526 121.032 120.400 0.175 0.000 2.459 12 K HA -0.047 4.424 4.320 0.251 0.000 0.193 12 K C 1.343 178.177 176.600 0.391 0.000 1.030 12 K CA 1.339 57.789 56.287 0.270 0.000 1.026 12 K CB -0.328 32.314 32.500 0.236 0.000 0.809 12 K HN -0.768 7.467 8.250 0.123 0.089 0.504 13 F N 0.164 120.163 119.950 0.081 0.000 2.293 13 F HA -0.223 4.347 4.527 0.071 0.000 0.300 13 F C 1.475 177.318 175.800 0.073 0.000 1.086 13 F CA 2.701 60.742 58.000 0.068 0.000 1.375 13 F CB -0.155 38.870 39.000 0.043 0.000 1.045 13 F HN 0.510 8.889 8.300 0.448 0.190 0.516 14 L N -2.738 118.639 121.223 0.257 0.000 2.341 14 L HA -0.181 4.234 4.340 0.125 0.000 0.214 14 L C 1.471 178.423 176.870 0.137 0.000 1.115 14 L CA 1.330 56.263 54.840 0.155 0.000 0.820 14 L CB -0.837 41.303 42.059 0.134 0.000 0.944 14 L HN -0.678 7.694 8.230 0.282 0.027 0.452 15 H N -0.432 118.679 119.070 0.068 0.000 2.502 15 H HA -0.104 4.454 4.556 0.004 0.000 0.283 15 H C 1.323 176.644 175.328 -0.011 0.000 1.015 15 H CA 2.769 58.831 56.048 0.022 0.000 1.298 15 H CB 0.001 29.783 29.762 0.033 0.000 1.411 15 H HN -0.351 7.933 8.280 0.286 0.167 0.556 16 S N -1.228 114.376 115.700 -0.160 0.000 2.439 16 S HA -0.077 4.144 4.470 -0.416 0.000 0.224 16 S C 1.613 176.191 174.600 -0.037 0.000 1.029 16 S CA 1.991 60.077 58.200 -0.190 0.000 0.946 16 S CB 0.239 63.414 63.200 -0.042 0.000 0.797 16 S HN -0.416 7.779 8.310 0.042 0.140 0.504 17 A N 1.512 124.350 122.820 0.031 0.000 2.119 17 A HA -0.071 4.406 4.320 0.261 0.000 0.217 17 A C 1.117 178.708 177.584 0.012 0.000 1.153 17 A CA 2.395 54.495 52.037 0.106 0.000 0.692 17 A CB -0.593 18.448 19.000 0.069 0.000 0.799 17 A HN -0.316 7.759 8.150 0.021 0.088 0.458 18 K N -3.938 116.411 120.400 -0.084 0.000 2.366 18 K HA -0.114 4.175 4.320 -0.051 0.000 0.198 18 K C 1.110 177.566 176.600 -0.240 0.000 1.044 18 K CA 1.488 57.711 56.287 -0.106 0.000 0.973 18 K CB 0.092 32.558 32.500 -0.057 0.000 0.767 18 K HN -0.542 7.494 8.250 -0.098 0.156 0.475 19 K N -2.375 117.732 120.400 -0.487 0.000 2.365 19 K HA -0.098 3.915 4.320 -0.511 0.000 0.197 19 K C 0.049 176.107 176.600 -0.904 0.000 1.042 19 K CA 1.009 56.820 56.287 -0.794 0.000 0.987 19 K CB 0.475 32.253 32.500 -1.204 0.000 0.779 19 K HN -0.528 7.257 8.250 -0.486 0.173 0.484 20 F N 0.000 119.899 119.950 -0.085 0.000 0.000 20 F HA 0.000 4.491 4.527 -0.060 0.000 0.000 20 F CA 0.000 57.960 58.000 -0.067 0.000 0.000 20 F CB 0.000 38.952 39.000 -0.079 0.000 0.000 20 F HN 0.000 7.933 8.300 -0.357 0.153 0.000