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 2jo9_1_A DATA FIRST_RESID 5 DATA SEQUENCE PLPPGWEKRT DSNGRVYFVN HNTRITQWED P 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 5 P HA 0.000 4.482 4.420 0.103 0.000 0.216 5 P C 0.000 177.286 177.300 -0.024 0.000 1.155 5 P CA 0.000 63.127 63.100 0.045 0.000 0.800 5 P CB 0.000 31.710 31.700 0.016 0.000 0.726 6 L N 0.024 121.276 121.223 0.048 0.000 2.375 6 L HA 0.577 4.735 4.340 -0.304 0.000 0.271 6 L C -2.008 174.864 176.870 0.003 0.000 1.107 6 L CA -1.976 52.830 54.840 -0.056 0.000 0.806 6 L CB -0.583 41.576 42.059 0.167 0.000 1.146 6 L HN -0.049 8.271 8.230 0.150 0.000 0.447 7 P HA 0.455 4.911 4.420 0.060 0.000 0.294 7 P C -2.442 174.993 177.300 0.225 0.000 1.389 7 P CA -1.900 61.244 63.100 0.073 0.000 0.875 7 P CB -0.037 31.683 31.700 0.033 0.000 1.018 8 P HA 0.255 5.099 4.420 0.345 -0.217 0.251 8 P C -0.664 176.732 177.300 0.160 0.000 1.718 8 P CA -0.756 62.479 63.100 0.225 0.000 1.119 8 P CB -0.738 31.047 31.700 0.142 0.000 1.762 9 G N 0.516 109.425 108.800 0.182 0.000 2.744 9 G HA2 0.102 4.061 3.960 -0.002 0.000 0.211 9 G HA3 0.102 3.993 3.960 -0.114 0.000 0.211 9 G C -1.358 173.522 174.900 -0.034 0.000 1.146 9 G CA -0.065 45.031 45.100 -0.007 0.000 0.787 9 G HN 0.166 8.609 8.290 0.334 0.048 0.534 10 W N -0.645 120.712 121.300 0.095 0.000 2.303 10 W HA 0.341 5.198 4.660 0.158 -0.103 0.334 10 W C -0.752 175.862 176.519 0.159 0.000 1.197 10 W CA -1.067 56.366 57.345 0.147 0.000 1.262 10 W CB 1.133 30.690 29.460 0.161 0.000 1.153 10 W HN -0.806 7.620 8.180 0.499 0.053 0.596 11 E N -0.436 120.005 120.200 0.402 0.000 2.343 11 E HA 0.294 4.777 4.350 0.221 0.000 0.270 11 E C -1.597 175.105 176.600 0.169 0.000 0.895 11 E CA -2.123 54.427 56.400 0.249 0.000 0.767 11 E CB 3.081 32.912 29.700 0.220 0.000 1.248 11 E HN 0.466 9.077 8.360 0.445 0.015 0.440 12 K N 3.826 124.266 120.400 0.065 0.000 2.273 12 K HA 0.074 4.283 4.320 -0.184 0.000 0.287 12 K C -0.621 175.873 176.600 -0.177 0.000 1.089 12 K CA -0.471 55.761 56.287 -0.092 0.000 0.909 12 K CB -0.128 32.335 32.500 -0.062 0.000 1.123 12 K HN 0.368 8.665 8.250 0.079 0.000 0.473 13 R N 7.439 127.718 120.500 -0.369 0.000 2.437 13 R HA 0.287 4.467 4.340 -0.267 0.000 0.310 13 R C -1.211 174.648 176.300 -0.735 0.000 0.955 13 R CA -1.148 54.664 56.100 -0.480 0.000 0.851 13 R CB 2.915 32.933 30.300 -0.469 0.000 1.161 13 R HN -0.079 7.922 8.270 -0.449 0.000 0.446 14 T N 3.743 118.071 114.554 -0.376 0.000 2.909 14 T HA 0.617 4.929 4.350 -0.274 -0.126 0.289 14 T C 0.564 175.227 174.700 -0.063 0.000 1.005 14 T CA -1.757 60.204 62.100 -0.231 0.000 1.084 14 T CB 0.947 69.755 68.868 -0.099 0.000 0.975 14 T HN 0.466 8.562 8.240 -0.240 0.000 0.509 15 D N 2.228 122.727 120.400 0.164 0.000 2.283 15 D HA 0.135 4.949 4.640 0.289 0.000 0.248 15 D C 1.268 177.647 176.300 0.131 0.000 1.072 15 D CA -0.775 53.392 54.000 0.279 0.000 0.929 15 D CB 1.183 42.228 40.800 0.408 0.000 1.182 15 D HN 0.447 8.812 8.370 0.176 0.111 0.433 16 S N 0.527 116.290 115.700 0.106 0.000 2.426 16 S HA -0.404 4.097 4.470 0.053 0.000 0.253 16 S C 0.634 175.258 174.600 0.040 0.000 1.104 16 S CA 3.306 61.543 58.200 0.060 0.000 1.158 16 S CB -0.305 62.927 63.200 0.052 0.000 1.043 16 S HN 0.430 8.815 8.310 0.125 0.000 0.443 17 N N -0.315 118.408 118.700 0.039 0.000 2.358 17 N HA 0.012 4.762 4.740 0.016 0.000 0.209 17 N C 1.162 176.682 175.510 0.016 0.000 1.033 17 N CA 1.262 54.325 53.050 0.022 0.000 1.021 17 N CB 0.948 39.445 38.487 0.017 0.000 1.244 17 N HN -0.358 8.041 8.380 0.051 0.012 0.523 18 G N -0.572 108.239 108.800 0.018 0.000 2.524 18 G HA2 0.036 3.996 3.960 -0.000 0.000 0.210 18 G HA3 0.036 3.998 3.960 0.003 0.000 0.210 18 G C -0.712 174.194 174.900 0.009 0.000 1.187 18 G CA -0.082 45.022 45.100 0.007 0.000 0.825 18 G HN 0.389 8.693 8.290 0.024 0.000 0.558 19 R N 1.471 121.994 120.500 0.039 0.000 2.308 19 R HA 0.119 4.471 4.340 0.020 0.000 0.305 19 R C -1.439 174.899 176.300 0.063 0.000 1.053 19 R CA -0.225 55.910 56.100 0.058 0.000 0.957 19 R CB 1.679 32.029 30.300 0.083 0.000 1.022 19 R HN -0.323 7.983 8.270 0.061 0.000 0.461 20 V N 5.477 125.374 119.914 -0.027 0.000 2.481 20 V HA 0.466 4.585 4.120 -0.318 -0.190 0.286 20 V C -1.017 175.003 176.094 -0.123 0.000 1.042 20 V CA -1.320 60.853 62.300 -0.211 0.000 0.928 20 V CB 2.067 33.691 31.823 -0.332 0.000 0.986 20 V HN 0.243 8.416 8.190 -0.028 0.000 0.462 21 Y N 4.366 124.589 120.300 -0.128 0.000 2.499 21 Y HA 0.401 4.890 4.550 -0.101 0.000 0.347 21 Y C -2.181 173.571 175.900 -0.246 0.000 0.987 21 Y CA -3.289 54.736 58.100 -0.125 0.000 1.044 21 Y CB 1.665 40.087 38.460 -0.064 0.000 1.245 21 Y HN 0.701 8.444 8.280 -0.895 0.000 0.461 22 F N 1.035 121.134 119.950 0.249 0.000 2.424 22 F HA 0.432 5.250 4.527 0.209 -0.166 0.356 22 F C -0.670 175.455 175.800 0.542 0.000 1.110 22 F CA -0.914 57.262 58.000 0.292 0.000 1.161 22 F CB 0.844 39.892 39.000 0.081 0.000 1.115 22 F HN 0.055 8.578 8.300 0.371 0.000 0.507 23 V N 3.156 123.411 119.914 0.568 0.000 2.487 23 V HA 0.725 5.198 4.120 0.302 -0.172 0.298 23 V C -2.158 174.018 176.094 0.136 0.000 1.028 23 V CA -2.856 59.635 62.300 0.319 0.000 0.860 23 V CB 3.499 35.447 31.823 0.210 0.000 0.991 23 V HN 0.234 8.702 8.190 0.464 0.000 0.427 24 N N 8.772 127.353 118.700 -0.198 0.000 2.421 24 N HA 0.402 5.196 4.740 -0.265 -0.213 0.285 24 N C 0.503 175.889 175.510 -0.208 0.000 1.027 24 N CA -1.563 51.252 53.050 -0.391 0.000 0.918 24 N CB 1.996 39.929 38.487 -0.925 0.000 1.152 24 N HN 0.089 8.337 8.380 -0.219 0.000 0.485 25 H N 5.952 124.920 119.070 -0.170 0.000 2.470 25 H HA -0.108 4.398 4.556 -0.083 0.000 0.289 25 H C 0.886 176.145 175.328 -0.115 0.000 1.033 25 H CA 3.445 59.430 56.048 -0.105 0.000 1.331 25 H CB 0.953 30.675 29.762 -0.066 0.000 1.414 25 H HN -0.179 8.164 8.280 0.105 0.000 0.545 26 N N -2.433 116.245 118.700 -0.036 0.000 2.171 26 N HA -0.102 4.623 4.740 -0.025 0.000 0.184 26 N C 1.146 176.600 175.510 -0.093 0.000 1.021 26 N CA 2.184 55.197 53.050 -0.061 0.000 0.854 26 N CB 0.926 39.365 38.487 -0.081 0.000 0.994 26 N HN 0.183 8.844 8.380 -0.076 -0.327 0.426 27 T N -5.290 109.174 114.554 -0.151 0.000 3.067 27 T HA -0.020 4.267 4.350 -0.105 0.000 0.257 27 T C -0.182 174.438 174.700 -0.133 0.000 1.105 27 T CA 0.191 62.205 62.100 -0.143 0.000 1.104 27 T CB 1.370 70.126 68.868 -0.185 0.000 0.925 27 T HN -0.759 7.536 8.240 -0.207 -0.179 0.498 28 R N -0.765 119.642 120.500 -0.155 0.000 3.076 28 R HA -0.436 3.887 4.340 -0.192 -0.099 0.261 28 R C -1.841 174.373 176.300 -0.143 0.000 0.930 28 R CA 1.066 57.074 56.100 -0.153 0.000 0.649 28 R CB -2.694 27.538 30.300 -0.113 0.000 1.350 28 R HN -0.359 7.678 8.270 -0.171 0.130 0.453 29 I N -0.242 120.231 120.570 -0.162 0.000 2.827 29 I HA 0.306 4.402 4.170 -0.124 0.000 0.298 29 I C -2.295 173.763 176.117 -0.098 0.000 1.235 29 I CA -1.507 59.715 61.300 -0.130 0.000 1.021 29 I CB 4.182 42.115 38.000 -0.111 0.000 1.259 29 I HN -0.349 7.742 8.210 -0.199 0.000 0.427 30 T N 5.034 119.509 114.554 -0.131 0.000 2.772 30 T HA 0.284 4.654 4.350 0.033 0.000 0.288 30 T C -0.962 173.574 174.700 -0.273 0.000 0.994 30 T CA -1.230 60.770 62.100 -0.167 0.000 0.951 30 T CB 0.493 69.113 68.868 -0.413 0.000 0.933 30 T HN 0.184 8.322 8.240 -0.169 0.000 0.447 31 Q N 5.283 125.057 119.800 -0.044 0.000 2.377 31 Q HA 0.345 4.507 4.340 -0.297 0.000 0.271 31 Q C -0.573 175.415 176.000 -0.022 0.000 1.077 31 Q CA -1.470 54.293 55.803 -0.067 0.000 0.820 31 Q CB 3.609 32.494 28.738 0.245 0.000 1.347 31 Q HN 0.339 8.739 8.270 0.217 0.000 0.444 32 W N -0.338 121.075 121.300 0.189 0.000 3.256 32 W HA -0.019 4.774 4.660 0.221 0.000 0.269 32 W C -0.466 176.173 176.519 0.200 0.000 1.310 32 W CA -0.289 57.166 57.345 0.183 0.000 1.673 32 W CB 0.545 30.066 29.460 0.101 0.000 1.115 32 W HN 0.310 8.450 8.180 -0.066 0.000 0.686 33 E N -2.114 118.279 120.200 0.321 0.000 2.214 33 E HA 0.062 4.515 4.350 0.172 0.000 0.274 33 E C -1.094 175.474 176.600 -0.055 0.000 0.977 33 E CA -0.801 55.688 56.400 0.149 0.000 0.827 33 E CB 1.407 31.155 29.700 0.080 0.000 1.130 33 E HN -0.610 7.808 8.360 0.259 0.097 0.394 34 D N 2.149 122.429 120.400 -0.200 0.000 2.427 34 D HA 0.260 4.267 4.640 -1.054 0.000 0.226 34 D C -1.463 174.567 176.300 -0.451 0.000 1.076 34 D CA -3.279 50.356 54.000 -0.608 0.000 0.849 34 D CB 1.120 41.576 40.800 -0.573 0.000 1.052 34 D HN -0.120 8.208 8.370 -0.071 0.000 0.515 35 P HA 0.000 4.301 4.420 -0.199 0.000 0.216 35 P CA 0.000 62.908 63.100 -0.321 0.000 0.800 35 P CB 0.000 31.496 31.700 -0.340 0.000 0.726