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 3cw2_1_L DATA FIRST_RESID 2 DATA SEQUENCE SSEKEYVEML DRLYSKLPEK G 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 S N 1.790 117.473 115.700 -0.028 0.000 3.364 3 S HA 0.246 4.716 4.470 -0.000 0.000 0.257 3 S C 0.228 174.816 174.600 -0.021 0.000 1.098 3 S CA 0.550 58.742 58.200 -0.013 0.000 0.888 3 S CB -0.262 62.942 63.200 0.008 0.000 0.925 3 S HN 0.980 nan 8.310 nan 0.000 0.442 4 E N 0.869 121.051 120.200 -0.030 0.000 2.504 4 E HA 0.588 4.938 4.350 -0.000 0.000 0.253 4 E C 0.049 176.445 176.600 -0.339 0.000 1.151 4 E CA -0.506 55.859 56.400 -0.057 0.000 0.972 4 E CB 0.588 30.354 29.700 0.111 0.000 1.247 4 E HN 0.044 nan 8.360 nan 0.000 0.519 5 K N -0.854 119.020 120.400 -0.876 0.000 3.529 5 K HA -0.269 4.051 4.320 -0.000 0.000 0.313 5 K C 0.663 176.790 176.600 -0.788 0.000 1.316 5 K CA 2.012 57.747 56.287 -0.920 0.000 0.988 5 K CB -1.340 30.976 32.500 -0.307 0.000 1.252 5 K HN 0.691 nan 8.250 nan 0.000 0.438 6 E N -1.177 118.624 120.200 -0.665 0.000 2.400 6 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 6 E C 1.061 177.532 176.600 -0.215 0.000 1.012 6 E CA 0.671 56.882 56.400 -0.314 0.000 0.875 6 E CB -0.078 29.525 29.700 -0.160 0.000 0.859 6 E HN 0.646 nan 8.360 nan 0.000 0.498 7 Y N -0.868 119.441 120.300 0.015 0.000 2.483 7 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 7 Y C 1.907 177.825 175.900 0.030 0.000 1.143 7 Y CA 0.083 58.196 58.100 0.021 0.000 1.289 7 Y CB -1.107 37.366 38.460 0.021 0.000 0.983 7 Y HN -0.196 nan 8.280 nan 0.000 0.556 8 V N 1.868 121.846 119.914 0.105 0.000 2.261 8 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 8 V C 2.540 178.690 176.094 0.093 0.000 1.047 8 V CA 2.482 64.864 62.300 0.138 0.000 1.015 8 V CB -0.547 31.289 31.823 0.021 0.000 0.642 8 V HN 0.612 nan 8.190 nan 0.000 0.446 9 E N -0.618 119.606 120.200 0.039 0.000 2.452 9 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 9 E C 1.974 178.602 176.600 0.046 0.000 1.022 9 E CA 0.472 56.896 56.400 0.040 0.000 0.890 9 E CB -0.089 29.618 29.700 0.012 0.000 0.918 9 E HN 0.583 nan 8.360 nan 0.000 0.496 10 M N 0.410 120.038 119.600 0.047 0.000 2.236 10 M HA 0.028 4.508 4.480 -0.000 0.000 0.266 10 M C 1.870 178.203 176.300 0.055 0.000 1.070 10 M CA 0.696 56.021 55.300 0.042 0.000 1.137 10 M CB 0.088 32.710 32.600 0.037 0.000 1.378 10 M HN 0.175 nan 8.290 nan 0.000 0.426 11 L N 0.556 121.840 121.223 0.102 0.000 2.376 11 L HA -0.115 4.225 4.340 -0.000 0.000 0.219 11 L C 1.558 178.527 176.870 0.165 0.000 1.133 11 L CA 1.824 56.737 54.840 0.122 0.000 0.816 11 L CB -0.691 41.483 42.059 0.192 0.000 0.933 11 L HN 0.362 nan 8.230 nan 0.000 0.449 12 D N -0.133 120.356 120.400 0.148 0.000 2.137 12 D HA -0.195 4.445 4.640 -0.000 0.000 0.202 12 D C 1.654 178.016 176.300 0.103 0.000 0.970 12 D CA 0.720 54.819 54.000 0.166 0.000 0.837 12 D CB -0.111 40.754 40.800 0.107 0.000 0.981 12 D HN 0.197 nan 8.370 nan 0.000 0.475 13 R N 0.231 120.758 120.500 0.045 0.000 4.576 13 R HA 0.184 4.524 4.340 -0.000 0.000 0.185 13 R C 0.371 176.648 176.300 -0.037 0.000 1.837 13 R CA 0.120 56.226 56.100 0.011 0.000 1.520 13 R CB -0.589 29.714 30.300 0.005 0.000 1.403 13 R HN 0.382 nan 8.270 nan 0.000 0.831 14 L N -0.699 120.480 121.223 -0.073 0.000 2.459 14 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 14 L C 0.163 176.875 176.870 -0.263 0.000 1.104 14 L CA -0.100 54.617 54.840 -0.205 0.000 1.393 14 L CB 0.169 42.029 42.059 -0.331 0.000 2.603 14 L HN 0.239 nan 8.230 nan 0.000 0.550 15 Y N -0.049 120.258 120.300 0.010 0.000 2.517 15 Y HA 0.033 4.583 4.550 0.000 0.000 0.281 15 Y C 2.574 178.478 175.900 0.007 0.000 1.125 15 Y CA 1.001 59.106 58.100 0.009 0.000 1.283 15 Y CB 0.116 38.582 38.460 0.010 0.000 1.042 15 Y HN 0.312 nan 8.280 nan 0.000 0.547 16 S N -0.294 115.480 115.700 0.122 0.000 2.496 16 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 16 S C 1.092 175.714 174.600 0.035 0.000 0.996 16 S CA 0.259 58.502 58.200 0.072 0.000 0.927 16 S CB -0.110 63.124 63.200 0.057 0.000 0.774 16 S HN 0.329 nan 8.310 nan 0.000 0.524 17 K N 0.530 120.936 120.400 0.010 0.000 2.593 17 K HA 0.391 4.711 4.320 -0.000 0.000 0.208 17 K C -0.739 175.851 176.600 -0.016 0.000 1.051 17 K CA -0.348 55.934 56.287 -0.009 0.000 1.111 17 K CB 0.339 32.823 32.500 -0.026 0.000 0.849 17 K HN 0.198 nan 8.250 nan 0.000 0.479 18 L N 1.421 122.648 121.223 0.007 0.000 2.454 18 L HA 0.297 4.637 4.340 -0.000 0.000 0.256 18 L C -2.231 174.652 176.870 0.023 0.000 1.136 18 L CA -2.236 52.613 54.840 0.015 0.000 0.804 18 L CB 0.169 42.274 42.059 0.077 0.000 1.181 18 L HN -0.071 nan 8.230 nan 0.000 0.469 19 P HA 0.008 nan 4.420 nan 0.000 0.253 19 P C -0.712 176.602 177.300 0.023 0.000 1.170 19 P CA 0.692 63.803 63.100 0.019 0.000 0.806 19 P CB 0.274 31.986 31.700 0.020 0.000 0.775 20 E N 2.171 122.382 120.200 0.018 0.000 2.905 20 E HA 0.118 4.468 4.350 -0.000 0.000 0.197 20 E C -0.287 176.320 176.600 0.013 0.000 1.016 20 E CA -0.355 56.056 56.400 0.018 0.000 1.307 20 E CB 0.138 29.849 29.700 0.019 0.000 1.255 20 E HN 0.271 nan 8.360 nan 0.000 0.527 21 K N -0.915 119.491 120.400 0.010 0.000 1.814 21 K HA -0.037 4.283 4.320 -0.000 0.000 0.820 21 K C -0.181 176.423 176.600 0.007 0.000 2.437 21 K CA 0.476 56.767 56.287 0.008 0.000 1.524 21 K CB -0.973 31.531 32.500 0.007 0.000 2.773 21 K HN 0.454 nan 8.250 nan 0.000 0.164 22 G N 0.000 108.803 108.800 0.006 0.000 5.446 22 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G CA 0.000 45.103 45.100 0.005 0.000 0.502 22 G HN 0.000 nan 8.290 nan 0.000 0.925