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 2e8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNFLNCYVSG FHPSDIEVDL LK 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 S HA 0.000 4.495 4.470 0.042 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 N N 0.535 119.268 118.700 0.056 0.000 3.429 2 N HA 0.007 4.801 4.740 0.090 0.000 0.221 2 N C -2.329 173.233 175.510 0.087 0.000 1.195 2 N CA -0.265 52.827 53.050 0.070 0.000 0.938 2 N CB 0.444 38.953 38.487 0.036 0.000 1.609 2 N HN -0.218 8.194 8.380 0.054 0.000 0.704 3 F N 4.274 124.228 119.950 0.008 0.000 2.394 3 F HA 0.297 4.830 4.527 0.010 0.000 0.340 3 F C -0.457 175.351 175.800 0.012 0.000 1.105 3 F CA -0.593 57.412 58.000 0.010 0.000 1.124 3 F CB 1.179 40.184 39.000 0.009 0.000 1.145 3 F HN -0.074 8.383 8.300 0.261 0.000 0.505 4 L N 8.119 129.402 121.223 0.100 0.000 2.488 4 L HA 0.209 4.691 4.340 0.237 0.000 0.250 4 L C -1.647 175.353 176.870 0.217 0.000 1.280 4 L CA -0.043 54.894 54.840 0.162 0.000 0.929 4 L CB 1.201 43.273 42.059 0.021 0.000 1.200 4 L HN 0.192 8.125 8.230 -0.495 0.000 0.495 5 N N 2.402 121.414 118.700 0.521 0.000 2.406 5 N HA -0.081 4.974 4.740 0.523 0.000 0.274 5 N C -0.515 175.131 175.510 0.228 0.000 1.249 5 N CA 0.383 53.706 53.050 0.455 0.000 0.951 5 N CB -0.660 38.034 38.487 0.344 0.000 1.241 5 N HN 0.012 8.770 8.380 0.630 0.000 0.485 6 C N 3.576 122.987 119.300 0.186 0.000 2.529 6 C HA 0.376 4.924 4.460 0.146 0.000 0.329 6 C C -1.411 173.729 174.990 0.251 0.000 1.194 6 C CA -1.115 58.001 59.018 0.163 0.000 1.779 6 C CB 2.646 30.452 27.740 0.111 0.000 2.322 6 C HN 0.105 8.439 8.230 0.173 0.000 0.500 7 Y N 2.468 122.798 120.300 0.050 0.000 2.194 7 Y HA 0.029 4.617 4.550 0.064 0.000 0.314 7 Y C -2.118 173.803 175.900 0.036 0.000 1.323 7 Y CA -0.066 58.064 58.100 0.050 0.000 1.357 7 Y CB 0.428 38.912 38.460 0.040 0.000 1.300 7 Y HN 0.141 8.522 8.280 0.168 0.000 0.396 8 V N 9.746 129.600 119.914 -0.100 0.000 2.340 8 V HA 0.277 4.182 4.120 -0.359 0.000 0.277 8 V C -1.061 174.890 176.094 -0.240 0.000 1.017 8 V CA -0.077 62.080 62.300 -0.238 0.000 0.820 8 V CB 0.467 32.249 31.823 -0.069 0.000 1.028 8 V HN 0.284 8.582 8.190 0.180 0.000 0.436 9 S N 5.905 121.320 115.700 -0.476 0.000 3.716 9 S HA -0.289 4.048 4.470 -0.222 0.000 0.741 9 S C -0.517 174.158 174.600 0.123 0.000 1.683 9 S CA 0.589 58.677 58.200 -0.186 0.000 1.667 9 S CB 0.367 63.523 63.200 -0.073 0.000 0.373 9 S HN 0.320 8.173 8.310 -0.762 0.000 0.933 10 G N -0.137 108.785 108.800 0.203 0.000 2.662 10 G HA2 -0.338 3.703 3.960 0.135 0.000 0.236 10 G HA3 -0.338 3.790 3.960 0.280 0.000 0.236 10 G C -0.883 174.274 174.900 0.428 0.000 1.212 10 G CA -0.332 44.927 45.100 0.265 0.000 0.968 10 G HN -0.015 8.351 8.290 0.126 0.000 0.576 11 F N -0.159 119.923 119.950 0.220 0.000 2.092 11 F HA -0.449 4.130 4.527 0.086 0.000 0.464 11 F C -1.590 174.254 175.800 0.073 0.000 1.227 11 F CA 0.688 58.754 58.000 0.111 0.000 1.492 11 F CB -0.522 38.500 39.000 0.036 0.000 2.390 11 F HN -0.087 8.455 8.300 0.402 0.000 0.725 12 H N 6.669 125.253 119.070 -0.810 0.000 2.505 12 H HA 0.293 4.696 4.556 -0.256 0.000 0.351 12 H C -1.538 173.406 175.328 -0.640 0.000 1.151 12 H CA -1.954 53.765 56.048 -0.549 0.000 1.339 12 H CB 0.932 30.445 29.762 -0.414 0.000 1.483 12 H HN -0.013 7.793 8.280 -0.790 0.000 0.558 13 P HA -0.020 4.457 4.420 0.095 0.000 0.267 13 P C -1.356 175.929 177.300 -0.025 0.000 1.328 13 P CA 0.545 63.637 63.100 -0.013 0.000 0.990 13 P CB -0.655 31.053 31.700 0.014 0.000 1.168 14 S N 2.594 118.306 115.700 0.019 0.000 2.660 14 S HA 0.042 4.540 4.470 0.048 0.000 0.264 14 S C -2.123 172.583 174.600 0.177 0.000 1.131 14 S CA -0.126 58.098 58.200 0.040 0.000 0.846 14 S CB 1.368 64.533 63.200 -0.058 0.000 1.151 14 S HN -0.370 8.027 8.310 0.146 0.000 0.486 15 D N 1.996 122.470 120.400 0.123 0.000 2.493 15 D HA 0.457 5.214 4.640 0.196 0.000 0.235 15 D C -1.239 175.141 176.300 0.133 0.000 1.117 15 D CA -0.655 53.430 54.000 0.142 0.000 0.930 15 D CB -0.878 39.969 40.800 0.078 0.000 1.010 15 D HN 0.003 8.412 8.370 0.066 0.000 0.514 16 I N -1.230 119.477 120.570 0.229 0.000 3.421 16 I HA 0.232 4.463 4.170 0.101 0.000 0.319 16 I C -1.676 174.568 176.117 0.212 0.000 1.258 16 I CA -0.347 61.054 61.300 0.169 0.000 0.913 16 I CB 2.263 40.323 38.000 0.101 0.000 1.328 16 I HN -0.440 8.015 8.210 0.409 0.000 0.480 17 E N 0.228 120.511 120.200 0.138 0.000 2.168 17 E HA 0.135 4.554 4.350 0.114 0.000 0.285 17 E C -1.648 174.996 176.600 0.073 0.000 1.062 17 E CA 0.146 56.598 56.400 0.086 0.000 2.154 17 E CB 0.880 30.581 29.700 0.001 0.000 2.636 17 E HN 0.265 8.687 8.360 0.103 0.000 1.146 18 V N 2.001 121.961 119.914 0.076 0.000 2.803 18 V HA 0.056 4.228 4.120 0.086 0.000 0.244 18 V C -2.542 173.619 176.094 0.112 0.000 1.813 18 V CA -0.131 62.235 62.300 0.110 0.000 0.835 18 V CB 1.021 32.946 31.823 0.171 0.000 1.279 18 V HN -0.231 7.994 8.190 0.058 0.000 0.496 19 D N 6.602 127.057 120.400 0.092 0.000 2.819 19 D HA 0.384 5.056 4.640 0.053 0.000 0.232 19 D C -1.672 174.675 176.300 0.078 0.000 1.160 19 D CA -0.343 53.696 54.000 0.065 0.000 0.858 19 D CB 1.072 41.890 40.800 0.030 0.000 1.610 19 D HN -0.115 8.305 8.370 0.082 0.000 0.481 20 L N -2.709 118.557 121.223 0.072 0.000 2.596 20 L HA 0.418 4.793 4.340 0.058 0.000 0.265 20 L C -0.523 176.372 176.870 0.043 0.000 0.962 20 L CA 0.011 54.896 54.840 0.075 0.000 0.891 20 L CB 0.466 42.604 42.059 0.133 0.000 1.248 20 L HN 0.051 8.307 8.230 0.044 0.000 0.410 21 L N 1.905 123.145 121.223 0.027 0.000 2.354 21 L HA 0.076 4.420 4.340 0.006 0.000 0.212 21 L C 0.860 177.741 176.870 0.019 0.000 1.091 21 L CA 0.266 55.114 54.840 0.014 0.000 0.828 21 L CB 0.315 42.379 42.059 0.008 0.000 0.973 21 L HN 0.266 8.513 8.230 0.028 0.000 0.461 22 K N 0.000 120.415 120.400 0.025 0.000 2.780 22 K HA 0.000 4.335 4.320 0.025 0.000 0.191 22 K CA 0.000 56.301 56.287 0.024 0.000 0.838 22 K CB 0.000 32.517 32.500 0.029 0.000 1.064 22 K HN 0.000 8.267 8.250 0.028 0.000 0.543