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 1u2u_25_A DATA FIRST_RESID 1 DATA SEQUENCE EVAQLEKEVA QLEAENYQLE QEVAQLEHEG 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 E HA 0.000 4.351 4.350 0.001 0.000 0.291 1 E C 0.000 176.601 176.600 0.001 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 V N 2.429 122.343 119.914 0.001 0.000 2.233 2 V HA -0.366 3.754 4.120 0.000 0.000 0.252 2 V C 1.710 177.805 176.094 0.000 0.000 1.063 2 V CA 3.057 65.357 62.300 0.000 0.000 1.032 2 V CB -0.780 31.043 31.823 0.000 0.000 0.645 2 V HN -0.096 8.094 8.190 0.001 0.000 0.446 3 A N -3.311 119.510 122.820 0.001 0.000 2.024 3 A HA -0.104 4.473 4.320 0.000 -0.257 0.220 3 A C 2.466 180.051 177.584 0.001 0.000 1.164 3 A CA 2.640 54.677 52.037 0.001 0.000 0.643 3 A CB -0.791 18.210 19.000 0.001 0.000 0.806 3 A HN 0.247 8.398 8.150 0.001 0.000 0.451 4 Q N -1.792 118.009 119.800 0.001 0.000 2.488 4 Q HA -0.175 4.167 4.340 0.002 0.000 0.211 4 Q C 0.886 176.887 176.000 0.002 0.000 0.967 4 Q CA 2.188 57.992 55.803 0.002 0.000 0.926 4 Q CB -0.019 28.720 28.738 0.002 0.000 0.992 4 Q HN -0.234 7.887 8.270 0.001 0.150 0.506 5 L N -4.222 117.002 121.223 0.002 0.000 2.500 5 L HA 0.202 4.544 4.340 0.002 0.000 0.219 5 L C 1.456 178.327 176.870 0.001 0.000 1.057 5 L CA 0.815 55.656 54.840 0.002 0.000 0.854 5 L CB 1.118 43.178 42.059 0.001 0.000 1.078 5 L HN -0.137 7.892 8.230 0.001 0.201 0.480 6 E N -0.130 120.071 120.200 0.001 0.000 2.016 6 E HA -0.228 4.122 4.350 -0.001 0.000 0.190 6 E C 2.763 179.364 176.600 0.001 0.000 0.985 6 E CA 3.114 59.514 56.400 0.000 0.000 0.802 6 E CB -0.115 29.585 29.700 -0.001 0.000 0.762 6 E HN -0.303 8.058 8.360 0.001 0.000 0.448 7 K N -0.997 119.404 120.400 0.001 0.000 2.209 7 K HA -0.302 4.019 4.320 0.002 0.000 0.204 7 K C 1.944 178.546 176.600 0.004 0.000 1.048 7 K CA 2.946 59.235 56.287 0.002 0.000 0.940 7 K CB -0.420 32.082 32.500 0.003 0.000 0.729 7 K HN -0.403 7.848 8.250 0.001 0.000 0.451 8 E N -1.365 118.837 120.200 0.004 0.000 2.209 8 E HA -0.275 4.079 4.350 0.006 0.000 0.196 8 E C 2.072 178.676 176.600 0.007 0.000 0.993 8 E CA 2.720 59.123 56.400 0.005 0.000 0.819 8 E CB -0.172 29.531 29.700 0.005 0.000 0.745 8 E HN 0.006 8.341 8.360 0.003 0.027 0.477 9 V N 0.007 119.924 119.914 0.005 0.000 2.239 9 V HA -0.363 3.760 4.120 0.006 0.000 0.242 9 V C 1.604 177.701 176.094 0.006 0.000 1.038 9 V CA 3.491 65.793 62.300 0.004 0.000 1.002 9 V CB -0.603 31.221 31.823 0.000 0.000 0.641 9 V HN -0.368 7.668 8.190 0.003 0.156 0.449 10 A N -1.530 121.292 122.820 0.004 0.000 2.032 10 A HA -0.359 3.962 4.320 0.002 0.000 0.221 10 A C 2.092 179.684 177.584 0.013 0.000 1.165 10 A CA 2.701 54.741 52.037 0.005 0.000 0.645 10 A CB -0.860 18.142 19.000 0.003 0.000 0.807 10 A HN -0.257 7.894 8.150 0.002 0.000 0.453 11 Q N -0.874 118.934 119.800 0.013 0.000 2.016 11 Q HA -0.326 4.024 4.340 0.017 0.000 0.200 11 Q C 2.353 178.367 176.000 0.023 0.000 0.978 11 Q CA 3.224 59.036 55.803 0.016 0.000 0.833 11 Q CB -0.015 28.730 28.738 0.012 0.000 0.895 11 Q HN -0.399 7.836 8.270 0.010 0.041 0.427 12 L N -1.679 119.557 121.223 0.022 0.000 2.179 12 L HA -0.251 4.107 4.340 0.030 0.000 0.208 12 L C 2.419 179.315 176.870 0.043 0.000 1.096 12 L CA 2.284 57.142 54.840 0.029 0.000 0.779 12 L CB -0.346 41.727 42.059 0.023 0.000 0.922 12 L HN -0.669 7.571 8.230 0.017 0.000 0.443 13 E N -0.427 119.794 120.200 0.034 0.000 2.209 13 E HA -0.349 4.027 4.350 0.042 0.000 0.196 13 E C 1.287 177.931 176.600 0.073 0.000 0.993 13 E CA 2.999 59.421 56.400 0.036 0.000 0.819 13 E CB -0.239 29.464 29.700 0.004 0.000 0.745 13 E HN 0.610 8.875 8.360 0.023 0.109 0.477 14 A N -2.467 120.395 122.820 0.071 0.000 1.943 14 A HA 0.070 4.471 4.320 0.135 0.000 0.213 14 A C 1.572 179.222 177.584 0.109 0.000 1.181 14 A CA 2.097 54.194 52.037 0.099 0.000 0.653 14 A CB 0.226 19.263 19.000 0.061 0.000 0.833 14 A HN -0.524 7.619 8.150 0.050 0.037 0.451 15 E N -1.102 119.142 120.200 0.072 0.000 2.057 15 E HA -0.182 4.191 4.350 0.038 0.000 0.190 15 E C 1.799 178.431 176.600 0.053 0.000 0.969 15 E CA 1.995 58.423 56.400 0.048 0.000 0.812 15 E CB 0.171 29.889 29.700 0.030 0.000 0.777 15 E HN -0.643 7.670 8.360 0.060 0.083 0.455 16 N N -0.325 118.414 118.700 0.066 0.000 2.184 16 N HA -0.320 4.446 4.740 0.042 0.000 0.190 16 N C 1.761 177.335 175.510 0.106 0.000 1.011 16 N CA 3.105 56.196 53.050 0.068 0.000 0.867 16 N CB -0.107 38.419 38.487 0.066 0.000 0.993 16 N HN 0.426 8.726 8.380 0.061 0.116 0.433 17 Y N -1.505 118.796 120.300 0.001 0.000 2.286 17 Y HA -0.203 4.348 4.550 0.002 0.000 0.293 17 Y C 1.506 177.407 175.900 0.001 0.000 1.124 17 Y CA 2.707 60.807 58.100 0.001 0.000 1.178 17 Y CB -0.106 38.355 38.460 0.001 0.000 1.010 17 Y HN -0.315 8.072 8.280 0.222 0.026 0.536 18 Q N -0.557 119.162 119.800 -0.136 0.000 2.234 18 Q HA -0.289 3.828 4.340 -0.370 0.000 0.206 18 Q C 1.695 177.587 176.000 -0.181 0.000 0.980 18 Q CA 3.060 58.734 55.803 -0.215 0.000 0.869 18 Q CB -0.626 28.065 28.738 -0.078 0.000 0.912 18 Q HN -0.496 7.692 8.270 0.032 0.101 0.436 19 L N -2.553 118.608 121.223 -0.104 0.000 2.189 19 L HA -0.014 4.281 4.340 -0.074 0.000 0.199 19 L C 1.745 178.573 176.870 -0.070 0.000 1.074 19 L CA 1.817 56.615 54.840 -0.070 0.000 0.783 19 L CB 0.285 42.327 42.059 -0.029 0.000 0.955 19 L HN -0.508 7.657 8.230 -0.064 0.027 0.460 20 E N -0.563 119.612 120.200 -0.042 0.000 2.233 20 E HA -0.438 3.913 4.350 0.000 0.000 0.199 20 E C 2.612 179.187 176.600 -0.042 0.000 1.004 20 E CA 3.426 59.821 56.400 -0.009 0.000 0.819 20 E CB -0.399 29.335 29.700 0.056 0.000 0.738 20 E HN -0.415 7.933 8.360 -0.020 0.000 0.478 21 Q N -3.973 115.738 119.800 -0.150 0.000 2.339 21 Q HA 0.003 4.294 4.340 -0.081 0.000 0.205 21 Q C 1.277 177.197 176.000 -0.133 0.000 0.925 21 Q CA 1.714 57.410 55.803 -0.178 0.000 0.898 21 Q CB 0.798 29.274 28.738 -0.436 0.000 1.013 21 Q HN -0.622 7.475 8.270 -0.224 0.039 0.504 22 E N -0.902 119.221 120.200 -0.129 0.000 2.190 22 E HA -0.064 4.233 4.350 -0.088 0.000 0.191 22 E C 2.250 178.820 176.600 -0.050 0.000 0.978 22 E CA 2.224 58.571 56.400 -0.088 0.000 0.839 22 E CB 0.863 30.510 29.700 -0.088 0.000 0.787 22 E HN -0.317 7.822 8.360 -0.146 0.133 0.473 23 V N -0.187 119.703 119.914 -0.039 0.000 2.594 23 V HA -0.360 3.753 4.120 -0.012 0.000 0.253 23 V C 1.447 177.542 176.094 0.001 0.000 1.069 23 V CA 3.262 65.553 62.300 -0.015 0.000 1.082 23 V CB -1.404 30.414 31.823 -0.009 0.000 0.680 23 V HN 0.913 8.948 8.190 -0.051 0.124 0.469 24 A N -2.906 119.913 122.820 -0.003 0.000 2.024 24 A HA -0.320 4.018 4.320 0.030 0.000 0.220 24 A C 1.252 178.856 177.584 0.033 0.000 1.164 24 A CA 2.889 54.937 52.037 0.018 0.000 0.643 24 A CB -0.689 18.318 19.000 0.011 0.000 0.806 24 A HN 0.119 8.231 8.150 -0.019 0.027 0.451 25 Q N -3.829 115.972 119.800 0.000 0.000 2.349 25 Q HA -0.009 4.317 4.340 -0.022 0.000 0.209 25 Q C 2.413 178.423 176.000 0.017 0.000 0.920 25 Q CA 1.552 57.343 55.803 -0.020 0.000 0.901 25 Q CB 0.442 29.137 28.738 -0.071 0.000 1.021 25 Q HN -0.694 7.424 8.270 -0.017 0.143 0.519 26 L N -0.300 120.930 121.223 0.012 0.000 1.989 26 L HA -0.338 4.009 4.340 0.012 0.000 0.211 26 L C 1.663 178.561 176.870 0.046 0.000 1.071 26 L CA 2.828 57.679 54.840 0.019 0.000 0.749 26 L CB 0.223 42.285 42.059 0.005 0.000 0.890 26 L HN -0.331 7.811 8.230 -0.001 0.087 0.431 27 E N -3.858 116.371 120.200 0.049 0.000 2.325 27 E HA -0.065 4.310 4.350 0.040 0.000 0.295 27 E C -0.379 176.270 176.600 0.081 0.000 1.461 27 E CA -0.632 55.798 56.400 0.049 0.000 1.698 27 E CB -1.660 28.056 29.700 0.026 0.000 1.496 27 E HN -0.544 7.839 8.360 0.039 0.000 0.474 28 H N 2.098 121.164 119.070 -0.006 0.000 2.370 28 H HA -0.009 4.545 4.556 -0.004 0.000 0.304 28 H C 1.039 176.365 175.328 -0.004 0.000 1.055 28 H CA 2.185 58.230 56.048 -0.005 0.000 1.373 28 H CB 1.140 30.899 29.762 -0.006 0.000 1.423 28 H HN -0.329 7.978 8.280 0.170 0.075 0.533 29 E N -0.421 119.787 120.200 0.014 0.000 2.014 29 E HA -0.125 4.158 4.350 -0.111 0.000 0.190 29 E C 1.280 177.851 176.600 -0.049 0.000 0.980 29 E CA 0.852 57.225 56.400 -0.044 0.000 0.807 29 E CB -0.131 29.576 29.700 0.012 0.000 0.770 29 E HN 0.415 8.838 8.360 0.104 0.000 0.451 30 G N 0.000 108.790 108.800 -0.017 0.000 5.446 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 30 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 30 G HN 0.000 8.292 8.290 0.003 0.000 0.925