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 2o00_1_A DATA FIRST_RESID 1 DATA SEQUENCE RQIKIWFQNR RMKWKKRVFN DARDIIQRMH LRQYELL 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 R HA 0.000 4.327 4.340 -0.022 0.000 0.208 1 R C 0.000 176.265 176.300 -0.059 0.000 0.893 1 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 1 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 2 Q N -0.333 119.419 119.800 -0.080 0.000 2.406 2 Q HA -0.197 4.055 4.340 -0.147 0.000 0.339 2 Q C 0.449 176.338 176.000 -0.184 0.000 1.337 2 Q CA 0.710 56.435 55.803 -0.129 0.000 0.985 2 Q CB -0.552 28.126 28.738 -0.101 0.000 1.216 2 Q HN 0.077 8.306 8.270 -0.068 0.000 0.415 3 I N -5.629 114.825 120.570 -0.193 0.000 3.793 3 I HA -0.087 3.969 4.170 -0.191 0.000 0.315 3 I C -0.424 175.340 176.117 -0.588 0.000 1.275 3 I CA 0.419 61.587 61.300 -0.220 0.000 1.214 3 I CB 0.013 37.983 38.000 -0.051 0.000 1.018 3 I HN -0.129 8.004 8.210 -0.146 -0.010 0.439 4 K N -1.424 118.519 120.400 -0.761 0.000 2.417 4 K HA 0.036 2.743 4.320 -2.688 0.000 0.196 4 K C -0.452 175.161 176.600 -1.646 0.000 1.023 4 K CA -0.207 55.110 56.287 -1.617 0.000 1.122 4 K CB -0.405 31.641 32.500 -0.756 0.000 0.850 4 K HN -0.279 7.617 8.250 -0.479 0.066 0.521 5 I N 0.910 120.945 120.570 -0.890 0.000 3.595 5 I HA 0.052 4.043 4.170 -0.299 0.000 0.336 5 I C 0.316 176.325 176.117 -0.179 0.000 1.402 5 I CA -1.582 59.483 61.300 -0.393 0.000 1.223 5 I CB -1.859 36.019 38.000 -0.203 0.000 1.455 5 I HN -0.749 6.967 8.210 -0.697 0.075 0.456 6 W N 0.517 121.905 121.300 0.147 0.000 2.331 6 W HA -0.311 4.372 4.660 0.037 0.000 0.291 6 W C 0.766 177.313 176.519 0.047 0.000 1.214 6 W CA 2.458 59.856 57.345 0.090 0.000 1.228 6 W CB -0.479 29.037 29.460 0.092 0.000 1.135 6 W HN -0.785 6.773 8.180 -0.899 0.083 0.537 7 F N -2.775 117.309 119.950 0.222 0.000 2.913 7 F HA -0.058 4.552 4.527 0.139 0.000 0.293 7 F C -0.334 175.501 175.800 0.059 0.000 1.223 7 F CA 0.487 58.569 58.000 0.136 0.000 1.393 7 F CB -1.310 37.772 39.000 0.138 0.000 1.102 7 F HN -0.439 8.276 8.300 0.715 0.015 0.524 8 Q N -2.125 117.757 119.800 0.137 0.000 2.438 8 Q HA 0.007 4.387 4.340 0.067 0.000 0.187 8 Q C -1.639 174.383 176.000 0.036 0.000 0.568 8 Q CA 0.408 56.255 55.803 0.073 0.000 1.053 8 Q CB 0.518 29.294 28.738 0.063 0.000 1.426 8 Q HN -0.684 7.553 8.270 0.115 0.102 0.328 9 N N 0.796 119.521 118.700 0.042 0.000 2.791 9 N HA 0.198 4.955 4.740 0.029 0.000 0.265 9 N C -0.774 174.766 175.510 0.051 0.000 1.580 9 N CA 0.452 53.524 53.050 0.036 0.000 0.809 9 N CB 0.518 39.022 38.487 0.028 0.000 1.178 9 N HN -0.282 8.128 8.380 0.050 0.000 0.499 10 R N 1.025 121.563 120.500 0.063 0.000 2.470 10 R HA 0.142 4.526 4.340 0.072 0.000 0.210 10 R C 0.662 177.063 176.300 0.169 0.000 0.873 10 R CA 1.410 57.563 56.100 0.087 0.000 1.015 10 R CB -0.480 29.861 30.300 0.068 0.000 1.348 10 R HN 0.000 8.305 8.270 0.059 0.000 0.650 11 R N 0.917 121.508 120.500 0.152 0.000 2.293 11 R HA -0.110 4.415 4.340 0.309 0.000 0.219 11 R C 1.706 178.251 176.300 0.408 0.000 1.091 11 R CA 1.853 58.095 56.100 0.236 0.000 1.004 11 R CB -0.447 29.876 30.300 0.038 0.000 0.865 11 R HN 0.250 8.572 8.270 0.087 0.000 0.469 12 M N -1.380 118.355 119.600 0.225 0.000 2.659 12 M HA -0.139 4.451 4.480 0.184 0.000 0.243 12 M C -0.598 175.755 176.300 0.088 0.000 1.111 12 M CA 0.918 56.311 55.300 0.155 0.000 1.070 12 M CB -0.295 32.349 32.600 0.073 0.000 1.525 12 M HN -0.518 7.801 8.290 0.153 0.062 0.517 13 K N -1.303 119.170 120.400 0.123 0.000 2.393 13 K HA 0.065 4.176 4.320 -0.348 0.000 0.257 13 K C -1.309 175.261 176.600 -0.050 0.000 1.657 13 K CA 0.301 56.519 56.287 -0.116 0.000 0.811 13 K CB -0.174 32.242 32.500 -0.140 0.000 1.403 13 K HN -0.361 7.884 8.250 0.294 0.181 0.424 14 W N 1.384 122.664 121.300 -0.035 0.000 1.564 14 W HA 0.085 4.727 4.660 -0.030 0.000 0.448 14 W C -0.633 175.874 176.519 -0.021 0.000 0.601 14 W CA -2.014 55.317 57.345 -0.024 0.000 2.326 14 W CB -1.115 28.343 29.460 -0.004 0.000 1.355 14 W HN 0.382 8.603 8.180 0.068 0.000 0.382 15 K N 1.387 121.664 120.400 -0.206 0.000 6.088 15 K HA -0.470 3.555 4.320 -0.492 0.000 0.624 15 K C -1.018 175.435 176.600 -0.246 0.000 1.685 15 K CA 1.519 57.647 56.287 -0.265 0.000 1.516 15 K CB -0.847 31.633 32.500 -0.033 0.000 1.815 15 K HN 0.078 8.122 8.250 -0.203 0.084 0.319 16 K N 0.378 120.592 120.400 -0.310 0.000 1.302 16 K HA -0.072 4.388 4.320 0.235 0.000 0.079 16 K C -0.419 176.114 176.600 -0.112 0.000 2.369 16 K CA 0.182 56.401 56.287 -0.114 0.000 1.020 16 K CB 0.543 32.810 32.500 -0.388 0.000 2.630 16 K HN 0.239 8.175 8.250 -0.523 0.000 0.345 17 R N -0.276 120.047 120.500 -0.294 0.000 2.316 17 R HA 0.091 4.368 4.340 -0.105 0.000 0.201 17 R C 1.163 177.336 176.300 -0.212 0.000 0.888 17 R CA 0.540 56.518 56.100 -0.203 0.000 1.041 17 R CB 0.723 30.884 30.300 -0.232 0.000 1.115 17 R HN -0.111 7.902 8.270 -0.428 0.000 0.559 18 V N 2.253 121.933 119.914 -0.391 0.000 2.252 18 V HA -0.389 3.579 4.120 -0.253 0.000 0.249 18 V C 0.501 176.419 176.094 -0.293 0.000 1.056 18 V CA 3.633 65.691 62.300 -0.403 0.000 1.022 18 V CB -0.463 31.016 31.823 -0.574 0.000 0.641 18 V HN 0.099 7.986 8.190 -0.504 0.000 0.445 19 F N -4.680 115.232 119.950 -0.065 0.000 2.271 19 F HA -0.330 4.174 4.527 -0.038 0.000 0.302 19 F C 1.939 177.713 175.800 -0.043 0.000 1.063 19 F CA 2.847 60.819 58.000 -0.048 0.000 1.362 19 F CB -1.566 37.403 39.000 -0.051 0.000 1.060 19 F HN 0.054 7.667 8.300 -1.146 0.000 0.521 20 N N -1.368 117.380 118.700 0.080 0.000 2.062 20 N HA -0.243 4.532 4.740 0.060 0.000 0.191 20 N C 2.120 177.638 175.510 0.013 0.000 1.042 20 N CA 2.471 55.543 53.050 0.037 0.000 0.845 20 N CB -0.028 38.458 38.487 -0.001 0.000 1.024 20 N HN -0.376 7.817 8.380 0.014 0.196 0.424 21 D N 0.993 121.382 120.400 -0.018 0.000 2.103 21 D HA -0.307 4.432 4.640 -0.010 -0.105 0.190 21 D C 0.766 177.066 176.300 0.000 0.000 0.997 21 D CA 2.944 56.934 54.000 -0.016 0.000 0.833 21 D CB -0.611 40.167 40.800 -0.037 0.000 0.961 21 D HN -0.559 7.783 8.370 -0.046 0.000 0.447 22 A N -3.951 118.871 122.820 0.002 0.000 2.131 22 A HA -0.181 4.147 4.320 0.014 0.000 0.220 22 A C 1.316 178.921 177.584 0.036 0.000 1.158 22 A CA 1.559 53.609 52.037 0.021 0.000 0.665 22 A CB -0.072 18.948 19.000 0.033 0.000 0.795 22 A HN -0.412 7.728 8.150 -0.017 0.000 0.460 23 R N -1.967 118.557 120.500 0.040 0.000 4.518 23 R HA 0.057 4.419 4.340 0.036 0.000 0.243 23 R C -1.148 175.165 176.300 0.021 0.000 1.720 23 R CA -0.024 56.097 56.100 0.037 0.000 1.526 23 R CB -1.994 28.334 30.300 0.047 0.000 1.425 23 R HN -0.367 7.788 8.270 0.039 0.138 0.787 24 D N -1.084 119.326 120.400 0.017 0.000 2.887 24 D HA 0.103 4.749 4.640 0.010 0.000 0.162 24 D C -0.437 175.868 176.300 0.008 0.000 1.495 24 D CA 1.536 55.542 54.000 0.010 0.000 1.531 24 D CB 2.877 43.682 40.800 0.009 0.000 1.459 24 D HN -0.284 8.032 8.370 0.019 0.065 0.256 25 I N -4.409 116.167 120.570 0.010 0.000 3.560 25 I HA -0.002 4.171 4.170 0.006 0.000 0.267 25 I C -1.139 174.991 176.117 0.021 0.000 1.051 25 I CA 1.525 62.829 61.300 0.008 0.000 1.433 25 I CB 0.950 38.947 38.000 -0.006 0.000 1.972 25 I HN -0.196 8.022 8.210 0.013 0.000 0.362 26 I N 0.793 121.381 120.570 0.030 0.000 2.913 26 I HA 0.236 4.432 4.170 0.044 0.000 0.334 26 I C -0.635 175.505 176.117 0.039 0.000 1.449 26 I CA -0.676 60.654 61.300 0.051 0.000 0.867 26 I CB -0.619 37.445 38.000 0.107 0.000 1.918 26 I HN -0.496 7.729 8.210 0.024 0.000 0.556 27 Q N 0.057 119.870 119.800 0.022 0.000 2.348 27 Q HA -0.405 4.069 4.340 0.004 -0.132 0.221 27 Q C -1.244 174.762 176.000 0.010 0.000 0.735 27 Q CA 1.887 57.696 55.803 0.010 0.000 1.351 27 Q CB -0.473 28.267 28.738 0.003 0.000 1.640 27 Q HN 0.369 8.651 8.270 0.020 0.000 0.667 28 R N -6.011 114.501 120.500 0.019 0.000 3.157 28 R HA -0.251 4.099 4.340 0.017 0.000 0.259 28 R C -1.160 175.156 176.300 0.027 0.000 1.018 28 R CA 0.754 56.864 56.100 0.018 0.000 0.678 28 R CB -2.628 27.676 30.300 0.008 0.000 1.225 28 R HN 0.319 8.606 8.270 0.024 -0.003 0.408 29 M N -5.122 114.506 119.600 0.047 0.000 1.905 29 M HA 0.106 4.614 4.480 0.046 0.000 0.222 29 M C -0.514 175.856 176.300 0.116 0.000 1.280 29 M CA 0.567 55.904 55.300 0.062 0.000 0.985 29 M CB 1.056 33.685 32.600 0.048 0.000 1.689 29 M HN -0.506 7.820 8.290 0.059 0.000 0.600 30 H N 1.593 120.660 119.070 -0.006 0.000 2.529 30 H HA 0.070 4.622 4.556 -0.007 0.000 0.277 30 H C 0.277 175.597 175.328 -0.012 0.000 1.004 30 H CA -0.424 55.619 56.048 -0.009 0.000 1.167 30 H CB 0.877 30.632 29.762 -0.011 0.000 1.445 30 H HN -0.273 8.110 8.280 0.170 0.000 0.554 31 L N -2.758 118.454 121.223 -0.017 0.000 2.247 31 L HA -0.010 4.268 4.340 -0.103 0.000 0.174 31 L C 0.108 176.916 176.870 -0.103 0.000 0.990 31 L CA 1.028 55.826 54.840 -0.070 0.000 0.956 31 L CB 1.095 43.142 42.059 -0.020 0.000 1.315 31 L HN -0.491 7.758 8.230 0.035 0.002 0.522 32 R N -3.900 116.562 120.500 -0.063 0.000 2.535 32 R HA -0.039 4.285 4.340 -0.026 0.000 0.050 32 R C -0.937 175.376 176.300 0.021 0.000 0.816 32 R CA 0.445 56.521 56.100 -0.041 0.000 2.949 32 R CB 0.770 31.013 30.300 -0.096 0.000 1.256 32 R HN -0.049 8.197 8.270 -0.039 0.000 0.520 33 Q N 0.334 120.151 119.800 0.028 0.000 2.434 33 Q HA -0.194 4.216 4.340 0.118 0.000 0.366 33 Q C -0.469 175.646 176.000 0.192 0.000 1.398 33 Q CA 0.366 56.229 55.803 0.100 0.000 1.074 33 Q CB -0.370 28.404 28.738 0.059 0.000 1.236 33 Q HN -0.016 8.243 8.270 -0.017 0.000 0.329 34 Y N -2.947 117.340 120.300 -0.022 0.000 2.740 34 Y HA 0.133 4.673 4.550 -0.016 0.000 0.356 34 Y C -0.880 175.012 175.900 -0.013 0.000 1.101 34 Y CA -2.817 55.272 58.100 -0.018 0.000 1.477 34 Y CB -1.829 36.619 38.460 -0.021 0.000 1.296 34 Y HN 0.055 8.613 8.280 0.464 0.000 0.507 35 E N 1.524 121.756 120.200 0.054 0.000 3.271 35 E HA -0.185 4.060 4.350 -0.176 0.000 0.332 35 E C 1.292 177.783 176.600 -0.180 0.000 1.505 35 E CA 0.131 56.472 56.400 -0.099 0.000 1.676 35 E CB 0.598 30.295 29.700 -0.006 0.000 1.053 35 E HN -0.780 7.561 8.360 0.139 0.103 0.687 36 L N -0.319 120.830 121.223 -0.124 0.000 2.211 36 L HA -0.241 4.016 4.340 -0.138 0.000 0.216 36 L C -0.467 176.350 176.870 -0.088 0.000 1.092 36 L CA 2.249 57.024 54.840 -0.108 0.000 0.767 36 L CB -1.579 40.440 42.059 -0.066 0.000 0.894 36 L HN 0.217 8.394 8.230 -0.088 0.000 0.437 37 L N 0.000 121.186 121.223 -0.062 0.000 2.949 37 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 37 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 37 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 37 L HN 0.000 8.168 8.230 -0.052 0.031 0.502