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_B 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 0.003 0.000 0.327 23 S C 0.000 174.602 174.600 0.003 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 2.179 122.581 120.400 0.003 0.000 3.453 24 D HA 0.201 4.843 4.640 0.003 0.000 0.312 24 D C -1.745 174.557 176.300 0.004 0.000 1.349 24 D CA -0.565 53.437 54.000 0.004 0.000 0.739 24 D CB 0.621 41.423 40.800 0.003 0.000 1.312 24 D HN -0.062 8.310 8.370 0.004 0.000 0.628 25 P HA -0.088 4.336 4.420 0.006 0.000 0.226 25 P C 1.201 178.505 177.300 0.006 0.000 1.146 25 P CA 0.784 63.887 63.100 0.006 0.000 0.773 25 P CB 0.158 31.862 31.700 0.006 0.000 0.772 26 L N -1.009 120.218 121.223 0.006 0.000 2.021 26 L HA -0.325 4.019 4.340 0.007 0.000 0.215 26 L C 1.680 178.555 176.870 0.007 0.000 1.074 26 L CA 3.017 57.861 54.840 0.006 0.000 0.760 26 L CB -0.378 41.684 42.059 0.005 0.000 0.889 26 L HN -0.163 7.997 8.230 0.005 0.074 0.433 27 V N -2.406 117.512 119.914 0.006 0.000 2.358 27 V HA -0.438 3.686 4.120 0.007 0.000 0.246 27 V C 2.012 178.111 176.094 0.009 0.000 1.047 27 V CA 3.776 66.080 62.300 0.007 0.000 1.035 27 V CB -1.042 30.784 31.823 0.005 0.000 0.658 27 V HN -0.706 7.488 8.190 0.006 -0.001 0.452 28 V N 1.030 120.949 119.914 0.008 0.000 2.278 28 V HA -0.524 3.601 4.120 0.010 0.000 0.251 28 V C 1.913 178.014 176.094 0.012 0.000 1.062 28 V CA 3.919 66.225 62.300 0.010 0.000 1.038 28 V CB -1.282 30.546 31.823 0.009 0.000 0.646 28 V HN -0.462 7.668 8.190 0.007 0.065 0.447 29 A N -2.141 120.686 122.820 0.012 0.000 1.972 29 A HA -0.317 4.012 4.320 0.015 0.000 0.219 29 A C 1.746 179.340 177.584 0.017 0.000 1.169 29 A CA 3.053 55.098 52.037 0.014 0.000 0.635 29 A CB -0.977 18.030 19.000 0.013 0.000 0.810 29 A HN 0.272 8.428 8.150 0.010 0.000 0.446 30 A N -1.018 121.811 122.820 0.015 0.000 1.841 30 A HA -0.332 3.999 4.320 0.019 0.000 0.214 30 A C 2.042 179.637 177.584 0.019 0.000 1.195 30 A CA 3.100 55.146 52.037 0.016 0.000 0.611 30 A CB -0.741 18.266 19.000 0.011 0.000 0.835 30 A HN -0.239 7.791 8.150 0.012 0.127 0.443 31 S N -0.222 115.487 115.700 0.016 0.000 2.387 31 S HA -0.406 4.073 4.470 0.016 0.000 0.230 31 S C 2.350 176.964 174.600 0.024 0.000 1.035 31 S CA 3.728 61.938 58.200 0.017 0.000 1.014 31 S CB -0.206 63.003 63.200 0.014 0.000 0.836 31 S HN 0.020 8.338 8.310 0.013 0.000 0.466 32 I N 1.905 122.489 120.570 0.024 0.000 2.286 32 I HA -0.436 3.751 4.170 0.029 0.000 0.245 32 I C 1.264 177.404 176.117 0.039 0.000 1.104 32 I CA 3.897 65.214 61.300 0.028 0.000 1.397 32 I CB 0.029 38.043 38.000 0.023 0.000 1.072 32 I HN -0.428 7.778 8.210 0.020 0.016 0.417 33 I N -0.352 120.241 120.570 0.039 0.000 2.264 33 I HA -0.575 3.626 4.170 0.052 0.000 0.248 33 I C 1.778 177.942 176.117 0.079 0.000 1.111 33 I CA 4.487 65.819 61.300 0.054 0.000 1.382 33 I CB -0.464 37.564 38.000 0.047 0.000 1.060 33 I HN 0.318 8.365 8.210 0.031 0.182 0.418 34 G N -0.835 108.002 108.800 0.062 0.000 2.394 34 G HA2 -0.270 3.739 3.960 0.081 0.000 0.215 34 G HA3 -0.270 3.712 3.960 0.036 0.000 0.215 34 G C 0.880 175.828 174.900 0.081 0.000 1.165 34 G CA 1.999 47.137 45.100 0.064 0.000 0.784 34 G HN -0.350 7.953 8.290 0.044 0.013 0.535 35 I N 2.710 123.318 120.570 0.062 0.000 2.335 35 I HA -0.528 3.679 4.170 0.061 0.000 0.251 35 I C 1.474 177.640 176.117 0.082 0.000 1.129 35 I CA 3.428 64.765 61.300 0.062 0.000 1.402 35 I CB -0.085 37.941 38.000 0.044 0.000 1.069 35 I HN -0.468 7.701 8.210 0.050 0.070 0.424 36 L N -0.147 121.128 121.223 0.087 0.000 1.982 36 L HA -0.499 3.882 4.340 0.068 0.000 0.206 36 L C 1.506 178.459 176.870 0.139 0.000 1.078 36 L CA 3.592 58.484 54.840 0.086 0.000 0.749 36 L CB -0.321 41.775 42.059 0.062 0.000 0.894 36 L HN -0.183 7.985 8.230 0.079 0.110 0.436 37 H N -0.466 118.636 119.070 0.053 0.000 2.394 37 H HA -0.370 4.232 4.556 0.077 0.000 0.297 37 H C 2.447 177.841 175.328 0.111 0.000 1.113 37 H CA 3.468 59.559 56.048 0.072 0.000 1.277 37 H CB 0.126 29.916 29.762 0.048 0.000 1.370 37 H HN -0.586 7.821 8.280 0.211 0.000 0.506 38 L N -0.199 121.198 121.223 0.289 0.000 1.961 38 L HA -0.252 4.256 4.340 0.279 0.000 0.209 38 L C 1.627 178.622 176.870 0.209 0.000 1.075 38 L CA 3.131 58.110 54.840 0.232 0.000 0.749 38 L CB -0.259 41.877 42.059 0.129 0.000 0.890 38 L HN 0.078 8.427 8.230 0.221 0.014 0.433 39 I N -1.498 119.152 120.570 0.133 0.000 2.381 39 I HA -0.614 3.595 4.170 0.064 0.000 0.255 39 I C 2.200 178.369 176.117 0.087 0.000 1.140 39 I CA 3.876 65.227 61.300 0.085 0.000 1.404 39 I CB -0.299 37.737 38.000 0.061 0.000 1.075 39 I HN -0.552 7.729 8.210 0.118 0.000 0.433 40 L N 0.123 121.424 121.223 0.130 0.000 1.993 40 L HA -0.396 3.983 4.340 0.065 0.000 0.206 40 L C 1.446 178.414 176.870 0.164 0.000 1.074 40 L CA 3.427 58.333 54.840 0.111 0.000 0.746 40 L CB 0.058 42.159 42.059 0.070 0.000 0.896 40 L HN 0.278 8.468 8.230 0.162 0.137 0.435 41 W N 0.128 121.486 121.300 0.096 0.000 2.304 41 W HA -0.438 4.411 4.660 0.057 -0.154 0.315 41 W C 2.208 178.757 176.519 0.050 0.000 1.233 41 W CA 2.607 60.002 57.345 0.084 0.000 1.261 41 W CB 0.158 29.695 29.460 0.130 0.000 1.150 41 W HN -0.180 8.285 8.180 0.476 0.000 0.494 42 I N -1.746 118.650 120.570 -0.291 0.000 2.113 42 I HA -0.638 3.063 4.170 -0.783 0.000 0.238 42 I C 1.888 177.834 176.117 -0.285 0.000 1.070 42 I CA 3.375 64.412 61.300 -0.438 0.000 1.332 42 I CB -0.344 37.561 38.000 -0.157 0.000 1.044 42 I HN -0.492 7.745 8.210 0.044 -0.001 0.402 43 L N -0.407 120.753 121.223 -0.104 0.000 2.051 43 L HA -0.476 3.872 4.340 0.014 0.000 0.214 43 L C 1.361 178.230 176.870 -0.002 0.000 1.076 43 L CA 3.326 58.158 54.840 -0.014 0.000 0.758 43 L CB -0.493 41.582 42.059 0.026 0.000 0.890 43 L HN -0.164 7.926 8.230 -0.051 0.109 0.433 44 D N -3.830 116.532 120.400 -0.062 0.000 2.178 44 D HA -0.177 4.519 4.640 0.094 0.000 0.202 44 D C 2.989 179.205 176.300 -0.141 0.000 0.974 44 D CA 2.701 56.688 54.000 -0.020 0.000 0.841 44 D CB -0.708 40.106 40.800 0.022 0.000 0.953 44 D HN 0.241 8.555 8.370 -0.079 0.008 0.478 45 R N -1.257 118.983 120.500 -0.433 0.000 2.236 45 R HA -0.102 3.971 4.340 -0.444 0.000 0.208 45 R C 1.475 177.637 176.300 -0.230 0.000 1.036 45 R CA 0.971 56.779 56.100 -0.487 0.000 1.001 45 R CB -0.366 29.436 30.300 -0.830 0.000 0.896 45 R HN -0.082 7.714 8.270 -0.551 0.143 0.464 46 L N -3.609 117.525 121.223 -0.148 0.000 2.554 46 L HA -0.095 4.123 4.340 -0.203 0.000 0.226 46 L C 0.062 176.774 176.870 -0.265 0.000 1.137 46 L CA 0.917 55.660 54.840 -0.162 0.000 0.863 46 L CB 0.210 42.216 42.059 -0.089 0.000 0.985 46 L HN -0.656 7.348 8.230 -0.127 0.149 0.451 47 F N -1.107 118.843 119.950 0.001 0.000 2.659 47 F HA 0.108 4.662 4.527 0.044 0.000 0.342 47 F C -1.631 174.278 175.800 0.181 0.000 1.168 47 F CA 0.051 58.087 58.000 0.060 0.000 1.003 47 F CB 2.127 41.154 39.000 0.044 0.000 1.267 47 F HN -0.818 7.390 8.300 0.144 0.178 0.463 48 F N 3.090 123.082 119.950 0.070 0.000 3.301 48 F HA 0.043 4.602 4.527 0.054 0.000 0.381 48 F C -1.165 174.616 175.800 -0.032 0.000 1.186 48 F CA 0.215 58.226 58.000 0.019 0.000 0.840 48 F CB 1.221 40.207 39.000 -0.024 0.000 1.710 48 F HN 0.302 8.692 8.300 0.150 0.000 0.489 49 K N 1.108 121.504 120.400 -0.006 0.000 3.063 49 K HA 0.021 4.309 4.320 -0.053 0.000 0.353 49 K C -0.499 176.038 176.600 -0.105 0.000 1.008 49 K CA 0.060 56.312 56.287 -0.058 0.000 1.228 49 K CB 0.334 32.817 32.500 -0.029 0.000 1.165 49 K HN -0.270 8.005 8.250 0.043 0.000 0.495 50 S N -1.799 113.891 115.700 -0.017 0.000 3.430 50 S HA -0.197 4.328 4.470 0.092 0.000 0.442 50 S C -0.488 174.131 174.600 0.031 0.000 0.845 50 S CA 0.677 58.911 58.200 0.057 0.000 1.357 50 S CB -0.972 62.302 63.200 0.123 0.000 0.925 50 S HN 0.044 8.353 8.310 -0.002 0.000 0.642 51 I N 0.173 120.735 120.570 -0.013 0.000 3.081 51 I HA -0.048 4.022 4.170 -0.167 0.000 0.274 51 I C 0.996 177.153 176.117 0.067 0.000 1.178 51 I CA 1.272 62.532 61.300 -0.068 0.000 1.460 51 I CB 0.508 38.393 38.000 -0.192 0.000 1.137 51 I HN -0.238 7.971 8.210 -0.000 0.000 0.443 52 Y N 1.601 121.882 120.300 -0.031 0.000 2.274 52 Y HA -0.210 4.287 4.550 -0.088 0.000 0.290 52 Y C 0.772 176.774 175.900 0.169 0.000 1.145 52 Y CA 2.852 60.957 58.100 0.008 0.000 1.203 52 Y CB -1.042 37.408 38.460 -0.017 0.000 0.984 52 Y HN -0.148 8.228 8.280 0.160 0.000 0.533 53 R N -2.838 117.397 120.500 -0.442 0.000 2.120 53 R HA -0.310 3.424 4.340 -1.010 0.000 0.234 53 R C 2.208 178.388 176.300 -0.200 0.000 1.123 53 R CA 3.268 59.053 56.100 -0.526 0.000 0.975 53 R CB -0.844 29.314 30.300 -0.237 0.000 0.866 53 R HN 0.317 8.525 8.270 -0.075 0.018 0.446 54 F N -0.597 119.302 119.950 -0.086 0.000 2.187 54 F HA -0.223 4.287 4.527 -0.029 0.000 0.295 54 F C 2.402 178.301 175.800 0.165 0.000 1.091 54 F CA 2.958 60.978 58.000 0.034 0.000 1.308 54 F CB -0.405 38.634 39.000 0.065 0.000 1.030 54 F HN -0.638 7.888 8.300 0.575 0.118 0.487 55 F N -1.155 118.881 119.950 0.144 0.000 2.126 55 F HA -0.451 4.148 4.527 0.119 0.000 0.299 55 F C 1.963 177.806 175.800 0.073 0.000 1.096 55 F CA 3.197 61.266 58.000 0.114 0.000 1.255 55 F CB -0.446 38.644 39.000 0.150 0.000 0.997 55 F HN -0.107 8.612 8.300 0.697 0.000 0.479 56 E N -0.689 119.625 120.200 0.189 0.000 2.005 56 E HA -0.361 4.075 4.350 0.143 0.000 0.191 56 E C 1.925 178.551 176.600 0.043 0.000 0.987 56 E CA 2.406 58.860 56.400 0.090 0.000 0.814 56 E CB 0.087 29.778 29.700 -0.015 0.000 0.772 56 E HN -0.452 7.966 8.360 0.107 0.006 0.453 57 H N -0.698 118.305 119.070 -0.112 0.000 2.437 57 H HA -0.250 4.242 4.556 -0.107 0.000 0.296 57 H C 1.612 176.890 175.328 -0.082 0.000 1.121 57 H CA 2.209 58.182 56.048 -0.126 0.000 1.255 57 H CB 0.233 29.860 29.762 -0.226 0.000 1.366 57 H HN -0.304 7.971 8.280 -0.009 0.000 0.512 58 G N -2.642 106.255 108.800 0.162 0.000 2.551 58 G HA2 -0.177 3.880 3.960 0.162 0.000 0.214 58 G HA3 -0.177 3.810 3.960 0.045 0.000 0.214 58 G C -0.127 174.787 174.900 0.025 0.000 1.250 58 G CA 0.169 45.328 45.100 0.099 0.000 0.825 58 G HN -0.509 7.824 8.290 0.131 0.036 0.549 59 L N 1.847 123.071 121.223 0.001 0.000 2.505 59 L HA -0.159 4.170 4.340 -0.018 0.000 0.275 59 L C -1.085 175.781 176.870 -0.007 0.000 1.264 59 L CA 0.655 55.491 54.840 -0.007 0.000 1.148 59 L CB -1.511 40.549 42.059 0.002 0.000 1.377 59 L HN -0.606 7.624 8.230 0.001 0.000 0.442 60 K N 0.000 120.384 120.400 -0.026 0.000 0.000 60 K HA 0.000 4.301 4.320 -0.032 0.000 0.000 60 K CA 0.000 56.258 56.287 -0.048 0.000 0.000 60 K CB 0.000 32.434 32.500 -0.110 0.000 0.000 60 K HN 0.000 8.217 8.250 -0.023 0.019 0.000