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 2rlf_1_C DATA FIRST_RESID 23 DATA SEQUENCE SDPLVVAASI IGILHLILWI LDRLFFKSIY RFFEHGLK 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 23 S HA 0.000 4.472 4.470 0.004 0.000 0.327 23 S C 0.000 174.602 174.600 0.004 0.000 1.055 23 S CA 0.000 58.202 58.200 0.003 0.000 1.107 23 S CB 0.000 63.202 63.200 0.003 0.000 0.593 24 D N 1.827 122.229 120.400 0.004 0.000 2.956 24 D HA -0.069 4.574 4.640 0.004 0.000 0.240 24 D C -1.460 174.843 176.300 0.005 0.000 1.141 24 D CA 0.036 54.038 54.000 0.004 0.000 0.820 24 D CB -0.699 40.103 40.800 0.003 0.000 0.988 24 D HN 0.096 8.468 8.370 0.004 0.000 0.417 25 P HA -0.250 4.174 4.420 0.006 0.000 0.223 25 P C 0.676 177.980 177.300 0.007 0.000 1.140 25 P CA 1.465 64.569 63.100 0.006 0.000 0.783 25 P CB 0.064 31.768 31.700 0.006 0.000 0.759 26 L N -2.011 119.216 121.223 0.006 0.000 2.021 26 L HA -0.337 4.008 4.340 0.007 0.000 0.215 26 L C 1.614 178.488 176.870 0.007 0.000 1.074 26 L CA 3.024 57.868 54.840 0.007 0.000 0.760 26 L CB -0.358 41.705 42.059 0.006 0.000 0.889 26 L HN -0.227 7.904 8.230 0.006 0.102 0.433 27 V N -2.605 117.313 119.914 0.006 0.000 2.307 27 V HA -0.495 3.628 4.120 0.007 0.000 0.245 27 V C 1.807 177.906 176.094 0.008 0.000 1.045 27 V CA 4.419 66.722 62.300 0.007 0.000 1.024 27 V CB -0.620 31.206 31.823 0.005 0.000 0.651 27 V HN -0.520 7.674 8.190 0.006 -0.000 0.449 28 V N 0.914 120.833 119.914 0.008 0.000 2.252 28 V HA -0.528 3.598 4.120 0.010 0.000 0.249 28 V C 2.079 178.180 176.094 0.012 0.000 1.056 28 V CA 4.390 66.696 62.300 0.010 0.000 1.022 28 V CB -0.877 30.951 31.823 0.009 0.000 0.641 28 V HN -0.365 7.763 8.190 0.007 0.066 0.445 29 A N -1.974 120.854 122.820 0.012 0.000 1.972 29 A HA -0.343 3.986 4.320 0.016 0.000 0.219 29 A C 1.665 179.259 177.584 0.017 0.000 1.169 29 A CA 3.108 55.154 52.037 0.015 0.000 0.635 29 A CB -0.891 18.117 19.000 0.013 0.000 0.810 29 A HN 0.395 8.552 8.150 0.011 0.000 0.446 30 A N -1.099 121.730 122.820 0.015 0.000 1.841 30 A HA -0.336 3.995 4.320 0.019 0.000 0.214 30 A C 2.078 179.673 177.584 0.018 0.000 1.195 30 A CA 3.086 55.133 52.037 0.016 0.000 0.611 30 A CB -0.767 18.239 19.000 0.011 0.000 0.835 30 A HN -0.237 7.795 8.150 0.012 0.126 0.443 31 S N -0.090 115.619 115.700 0.015 0.000 2.383 31 S HA -0.414 4.064 4.470 0.013 0.000 0.229 31 S C 2.389 177.002 174.600 0.022 0.000 1.030 31 S CA 3.541 61.750 58.200 0.015 0.000 1.002 31 S CB -0.179 63.028 63.200 0.012 0.000 0.829 31 S HN -0.049 8.269 8.310 0.012 0.000 0.467 32 I N 2.099 122.683 120.570 0.023 0.000 2.286 32 I HA -0.430 3.757 4.170 0.029 0.000 0.245 32 I C 1.308 177.448 176.117 0.039 0.000 1.104 32 I CA 4.037 65.354 61.300 0.029 0.000 1.397 32 I CB 0.005 38.019 38.000 0.024 0.000 1.072 32 I HN -0.335 7.876 8.210 0.020 0.011 0.417 33 I N -0.200 120.393 120.570 0.038 0.000 2.264 33 I HA -0.586 3.615 4.170 0.051 0.000 0.248 33 I C 1.810 177.972 176.117 0.075 0.000 1.111 33 I CA 4.517 65.848 61.300 0.052 0.000 1.382 33 I CB -0.513 37.514 38.000 0.044 0.000 1.060 33 I HN 0.377 8.428 8.210 0.031 0.178 0.418 34 G N -0.869 107.966 108.800 0.058 0.000 2.404 34 G HA2 -0.296 3.706 3.960 0.070 0.000 0.215 34 G HA3 -0.296 3.682 3.960 0.030 0.000 0.215 34 G C 0.966 175.909 174.900 0.071 0.000 1.174 34 G CA 2.029 47.163 45.100 0.057 0.000 0.780 34 G HN -0.322 7.981 8.290 0.042 0.012 0.537 35 I N 2.686 123.291 120.570 0.058 0.000 2.208 35 I HA -0.485 3.719 4.170 0.058 0.000 0.245 35 I C 1.381 177.551 176.117 0.088 0.000 1.097 35 I CA 3.523 64.861 61.300 0.062 0.000 1.363 35 I CB -0.083 37.944 38.000 0.045 0.000 1.051 35 I HN -0.531 7.635 8.210 0.047 0.072 0.413 36 L N 0.076 121.352 121.223 0.089 0.000 1.943 36 L HA -0.492 3.894 4.340 0.078 0.000 0.215 36 L C 1.875 178.837 176.870 0.152 0.000 1.074 36 L CA 3.692 58.589 54.840 0.094 0.000 0.759 36 L CB -1.683 40.417 42.059 0.067 0.000 0.888 36 L HN 0.388 8.658 8.230 0.075 0.005 0.433 37 H N -0.797 118.309 119.070 0.061 0.000 2.400 37 H HA -0.381 4.235 4.556 0.100 0.000 0.295 37 H C 2.396 177.798 175.328 0.123 0.000 1.118 37 H CA 3.464 59.561 56.048 0.083 0.000 1.256 37 H CB 0.142 29.931 29.762 0.046 0.000 1.365 37 H HN -0.473 7.933 8.280 0.210 0.000 0.502 38 L N -0.092 121.296 121.223 0.274 0.000 1.948 38 L HA -0.302 4.167 4.340 0.216 0.000 0.212 38 L C 1.717 178.730 176.870 0.239 0.000 1.074 38 L CA 3.161 58.128 54.840 0.212 0.000 0.753 38 L CB -0.304 41.820 42.059 0.110 0.000 0.888 38 L HN -0.332 7.938 8.230 0.210 0.085 0.432 39 I N -1.433 119.234 120.570 0.161 0.000 2.185 39 I HA -0.666 3.568 4.170 0.106 0.000 0.246 39 I C 2.121 178.321 176.117 0.138 0.000 1.088 39 I CA 4.363 65.737 61.300 0.122 0.000 1.347 39 I CB -0.224 37.827 38.000 0.085 0.000 1.041 39 I HN -0.247 8.043 8.210 0.134 0.000 0.415 40 L N -0.642 120.682 121.223 0.167 0.000 1.994 40 L HA -0.461 3.934 4.340 0.093 0.000 0.208 40 L C 1.631 178.627 176.870 0.210 0.000 1.071 40 L CA 3.492 58.420 54.840 0.148 0.000 0.745 40 L CB -0.043 42.080 42.059 0.107 0.000 0.892 40 L HN 0.352 8.679 8.230 0.178 0.009 0.431 41 W N -0.398 120.991 121.300 0.148 0.000 2.301 41 W HA -0.473 4.275 4.660 0.146 0.000 0.325 41 W C 2.203 178.775 176.519 0.089 0.000 1.250 41 W CA 3.020 60.451 57.345 0.144 0.000 1.261 41 W CB 0.150 29.706 29.460 0.160 0.000 1.157 41 W HN 0.184 8.581 8.180 0.548 0.111 0.473 42 I N -1.748 118.844 120.570 0.036 0.000 2.163 42 I HA -0.640 3.374 4.170 -0.261 0.000 0.243 42 I C 2.012 178.056 176.117 -0.122 0.000 1.085 42 I CA 3.625 64.857 61.300 -0.113 0.000 1.347 42 I CB -0.217 37.795 38.000 0.020 0.000 1.044 42 I HN -0.526 7.845 8.210 0.268 0.000 0.408 43 L N -1.140 120.064 121.223 -0.031 0.000 2.189 43 L HA -0.417 3.917 4.340 -0.009 0.000 0.214 43 L C 1.253 178.104 176.870 -0.031 0.000 1.097 43 L CA 3.171 58.004 54.840 -0.011 0.000 0.764 43 L CB -0.075 42.003 42.059 0.031 0.000 0.900 43 L HN 0.025 8.111 8.230 0.027 0.160 0.436 44 D N -2.231 118.110 120.400 -0.100 0.000 2.277 44 D HA 0.034 4.663 4.640 -0.019 0.000 0.209 44 D C 2.138 178.322 176.300 -0.193 0.000 0.970 44 D CA 2.485 56.418 54.000 -0.112 0.000 0.874 44 D CB 0.049 40.773 40.800 -0.127 0.000 0.982 44 D HN -0.054 8.085 8.370 -0.128 0.154 0.504 45 R N -1.037 119.239 120.500 -0.374 0.000 2.313 45 R HA -0.041 4.175 4.340 -0.207 0.000 0.199 45 R C 1.509 177.744 176.300 -0.108 0.000 0.958 45 R CA -0.416 55.496 56.100 -0.313 0.000 1.047 45 R CB -0.789 29.154 30.300 -0.595 0.000 0.955 45 R HN -0.119 7.776 8.270 -0.476 0.090 0.481 46 L N -1.560 119.589 121.223 -0.122 0.000 2.198 46 L HA -0.363 3.875 4.340 -0.169 0.000 0.218 46 L C 0.064 176.849 176.870 -0.142 0.000 1.084 46 L CA 1.926 56.659 54.840 -0.178 0.000 0.779 46 L CB 0.014 41.915 42.059 -0.262 0.000 0.890 46 L HN -0.523 7.546 8.230 -0.126 0.085 0.439 47 F N -4.198 115.574 119.950 -0.297 0.000 2.145 47 F HA -0.328 4.100 4.527 -0.166 0.000 0.458 47 F C -0.726 174.856 175.800 -0.364 0.000 1.218 47 F CA 0.393 58.243 58.000 -0.250 0.000 1.489 47 F CB -0.398 38.475 39.000 -0.212 0.000 2.341 47 F HN -0.612 7.665 8.300 0.019 0.035 0.736 48 F N 5.504 125.272 119.950 -0.305 0.000 2.450 48 F HA 0.165 4.623 4.527 -0.115 0.000 0.328 48 F C 0.466 176.076 175.800 -0.317 0.000 1.068 48 F CA -0.735 57.128 58.000 -0.229 0.000 1.007 48 F CB 1.511 40.388 39.000 -0.205 0.000 1.251 48 F HN -0.382 7.761 8.300 -0.260 0.000 0.492 49 K N 0.239 120.660 120.400 0.036 0.000 2.842 49 K HA 0.213 4.448 4.320 -0.141 0.000 0.310 49 K C -1.200 175.324 176.600 -0.126 0.000 0.992 49 K CA -0.402 55.845 56.287 -0.067 0.000 1.207 49 K CB 0.511 33.016 32.500 0.009 0.000 1.478 49 K HN 0.028 8.394 8.250 0.195 0.000 0.601 50 S N -1.137 114.522 115.700 -0.068 0.000 3.349 50 S HA -0.216 4.346 4.470 0.154 0.000 0.437 50 S C -0.113 174.240 174.600 -0.412 0.000 0.771 50 S CA 0.270 58.395 58.200 -0.125 0.000 1.354 50 S CB -0.016 63.080 63.200 -0.174 0.000 1.126 50 S HN -0.013 8.295 8.310 -0.003 0.000 0.687 51 I N 1.714 122.101 120.570 -0.304 0.000 2.867 51 I HA -0.110 3.771 4.170 -0.482 0.000 0.265 51 I C 1.064 176.958 176.117 -0.371 0.000 1.162 51 I CA 1.657 62.723 61.300 -0.389 0.000 1.471 51 I CB 0.289 38.076 38.000 -0.355 0.000 1.123 51 I HN 0.025 8.172 8.210 -0.104 0.000 0.440 52 Y N -0.706 119.465 120.300 -0.214 0.000 2.139 52 Y HA -0.477 3.939 4.550 -0.224 0.000 0.282 52 Y C 1.337 177.247 175.900 0.018 0.000 1.179 52 Y CA 1.969 59.993 58.100 -0.128 0.000 1.161 52 Y CB -2.231 36.179 38.460 -0.084 0.000 0.970 52 Y HN -0.148 8.185 8.280 0.089 0.000 0.511 53 R N -1.247 118.634 120.500 -1.031 0.000 2.112 53 R HA -0.465 3.710 4.340 -0.275 0.000 0.242 53 R C 2.261 178.284 176.300 -0.462 0.000 1.137 53 R CA 3.654 59.394 56.100 -0.599 0.000 0.944 53 R CB -0.732 29.165 30.300 -0.672 0.000 0.857 53 R HN 0.114 6.990 8.270 -2.319 0.002 0.435 54 F N -1.181 118.449 119.950 -0.533 0.000 2.134 54 F HA -0.274 3.935 4.527 -0.530 0.000 0.299 54 F C 2.177 178.003 175.800 0.043 0.000 1.097 54 F CA 2.442 60.262 58.000 -0.300 0.000 1.264 54 F CB -0.566 38.372 39.000 -0.104 0.000 1.001 54 F HN -0.572 7.742 8.300 0.023 0.000 0.479 55 F N -1.450 118.526 119.950 0.043 0.000 2.171 55 F HA -0.408 4.157 4.527 0.063 0.000 0.300 55 F C 2.212 178.050 175.800 0.064 0.000 1.090 55 F CA 2.719 60.754 58.000 0.059 0.000 1.293 55 F CB -0.589 38.455 39.000 0.074 0.000 1.013 55 F HN -0.434 8.089 8.300 0.504 0.079 0.486 56 E N -1.748 118.613 120.200 0.269 0.000 2.107 56 E HA -0.209 4.260 4.350 0.198 0.000 0.191 56 E C 2.204 178.957 176.600 0.255 0.000 0.982 56 E CA 2.104 58.648 56.400 0.239 0.000 0.809 56 E CB -0.306 29.558 29.700 0.273 0.000 0.756 56 E HN -0.105 8.291 8.360 0.242 0.109 0.459 57 H N -1.367 117.699 119.070 -0.007 0.000 2.353 57 H HA -0.167 4.340 4.556 -0.081 0.000 0.300 57 H C 2.047 177.322 175.328 -0.088 0.000 1.090 57 H CA 2.156 58.147 56.048 -0.094 0.000 1.327 57 H CB -0.127 29.495 29.762 -0.232 0.000 1.383 57 H HN -0.043 8.272 8.280 0.199 0.084 0.508 58 G N -1.751 107.085 108.800 0.060 0.000 2.464 58 G HA2 -0.138 3.803 3.960 -0.031 0.000 0.214 58 G HA3 -0.138 3.786 3.960 -0.060 0.000 0.214 58 G C 0.261 175.150 174.900 -0.019 0.000 1.218 58 G CA 0.555 45.642 45.100 -0.021 0.000 0.794 58 G HN -0.468 7.864 8.290 0.077 0.005 0.542 59 L N -0.403 120.815 121.223 -0.009 0.000 2.928 59 L HA 0.051 4.381 4.340 -0.017 0.000 0.162 59 L C -0.547 176.337 176.870 0.023 0.000 1.540 59 L CA -0.673 54.166 54.840 -0.002 0.000 1.836 59 L CB 0.470 42.529 42.059 0.000 0.000 2.626 59 L HN -0.566 7.661 8.230 -0.004 0.000 0.549 60 K N 0.000 120.418 120.400 0.030 0.000 0.000 60 K HA 0.000 4.331 4.320 0.018 0.000 0.000 60 K CA 0.000 56.307 56.287 0.033 0.000 0.000 60 K CB 0.000 32.516 32.500 0.026 0.000 0.000 60 K HN 0.000 8.267 8.250 0.028 0.000 0.000