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 2l0j_1_A DATA FIRST_RESID 22 DATA SEQUENCE SSDPLVVAAS IIGILHLILW ILDRLFFKSI YRFFEHGLKR G 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 22 S HA 0.000 4.471 4.470 0.001 0.000 0.327 22 S C 0.000 174.601 174.600 0.002 0.000 1.055 22 S CA 0.000 58.201 58.200 0.001 0.000 1.107 22 S CB 0.000 63.201 63.200 0.001 0.000 0.593 23 S N 2.256 117.957 115.700 0.002 0.000 2.646 23 S HA 0.267 4.738 4.470 0.002 0.000 0.217 23 S C -0.881 173.720 174.600 0.003 0.000 0.836 23 S CA -0.549 57.652 58.200 0.002 0.000 1.094 23 S CB 1.852 65.053 63.200 0.002 0.000 1.557 23 S HN -0.323 7.988 8.310 0.002 0.000 0.449 24 D N 4.429 124.831 120.400 0.003 0.000 2.117 24 D HA -0.091 4.551 4.640 0.004 0.000 0.197 24 D C 0.154 176.456 176.300 0.004 0.000 0.987 24 D CA 3.513 57.515 54.000 0.004 0.000 0.829 24 D CB -1.445 39.358 40.800 0.004 0.000 0.961 24 D HN 0.638 9.010 8.370 0.003 0.000 0.460 25 P HA -0.162 4.261 4.420 0.005 0.000 0.215 25 P C 1.820 179.123 177.300 0.004 0.000 1.157 25 P CA 2.327 65.430 63.100 0.004 0.000 0.874 25 P CB -0.219 31.483 31.700 0.003 0.000 0.790 26 L N -2.746 118.480 121.223 0.004 0.000 2.017 26 L HA -0.251 4.091 4.340 0.003 0.000 0.208 26 L C 1.758 178.631 176.870 0.005 0.000 1.073 26 L CA 2.920 57.763 54.840 0.003 0.000 0.745 26 L CB -0.144 41.917 42.059 0.002 0.000 0.894 26 L HN -0.377 7.855 8.230 0.003 0.000 0.432 27 V N -0.612 119.305 119.914 0.005 0.000 2.343 27 V HA -0.580 3.543 4.120 0.006 0.000 0.247 27 V C 2.204 178.303 176.094 0.007 0.000 1.051 27 V CA 4.437 66.741 62.300 0.006 0.000 1.036 27 V CB -0.132 31.694 31.823 0.005 0.000 0.654 27 V HN -0.274 7.919 8.190 0.004 0.000 0.451 28 V N 0.542 120.460 119.914 0.007 0.000 2.261 28 V HA -0.430 3.696 4.120 0.010 0.000 0.246 28 V C 1.715 177.815 176.094 0.010 0.000 1.047 28 V CA 4.077 66.382 62.300 0.009 0.000 1.015 28 V CB -0.570 31.258 31.823 0.008 0.000 0.642 28 V HN 0.139 8.332 8.190 0.006 0.000 0.446 29 A N -0.702 122.123 122.820 0.009 0.000 1.902 29 A HA -0.430 3.896 4.320 0.011 0.000 0.217 29 A C 1.532 179.122 177.584 0.011 0.000 1.181 29 A CA 3.317 55.360 52.037 0.009 0.000 0.623 29 A CB -0.900 18.104 19.000 0.006 0.000 0.818 29 A HN -0.032 8.123 8.150 0.007 0.000 0.443 30 A N -2.334 120.493 122.820 0.010 0.000 1.933 30 A HA -0.332 3.995 4.320 0.012 0.000 0.218 30 A C 2.118 179.713 177.584 0.019 0.000 1.175 30 A CA 3.135 55.179 52.037 0.013 0.000 0.628 30 A CB -0.818 18.188 19.000 0.010 0.000 0.814 30 A HN 0.245 8.400 8.150 0.008 0.000 0.444 31 S N 0.076 115.786 115.700 0.017 0.000 2.345 31 S HA -0.296 4.187 4.470 0.021 0.000 0.220 31 S C 2.183 176.798 174.600 0.026 0.000 1.031 31 S CA 3.344 61.556 58.200 0.020 0.000 0.996 31 S CB -0.453 62.756 63.200 0.015 0.000 0.882 31 S HN -0.450 7.781 8.310 0.014 0.087 0.445 32 I N 3.240 123.824 120.570 0.024 0.000 2.145 32 I HA -0.562 3.625 4.170 0.029 0.000 0.244 32 I C 2.133 178.271 176.117 0.035 0.000 1.075 32 I CA 3.804 65.120 61.300 0.027 0.000 1.332 32 I CB -0.234 37.779 38.000 0.022 0.000 1.033 32 I HN -0.275 7.946 8.210 0.019 0.000 0.410 33 I N -1.373 119.216 120.570 0.031 0.000 2.264 33 I HA -0.560 3.629 4.170 0.031 0.000 0.248 33 I C 1.899 178.054 176.117 0.064 0.000 1.111 33 I CA 4.104 65.425 61.300 0.034 0.000 1.382 33 I CB -0.437 37.574 38.000 0.017 0.000 1.060 33 I HN 0.273 8.497 8.210 0.023 0.000 0.418 34 G N -1.056 107.783 108.800 0.064 0.000 2.422 34 G HA2 -0.306 3.728 3.960 0.123 0.000 0.218 34 G HA3 -0.306 3.689 3.960 0.058 0.000 0.218 34 G C 1.218 176.171 174.900 0.088 0.000 1.146 34 G CA 2.043 47.194 45.100 0.084 0.000 0.769 34 G HN -0.292 7.952 8.290 0.046 0.073 0.547 35 I N 2.260 122.871 120.570 0.068 0.000 2.202 35 I HA -0.481 3.727 4.170 0.063 0.000 0.242 35 I C 1.227 177.401 176.117 0.095 0.000 1.091 35 I CA 3.218 64.559 61.300 0.069 0.000 1.368 35 I CB -0.090 37.941 38.000 0.052 0.000 1.058 35 I HN -0.585 7.659 8.210 0.056 0.000 0.410 36 L N 0.097 121.375 121.223 0.093 0.000 2.043 36 L HA -0.491 3.902 4.340 0.089 0.000 0.212 36 L C 1.724 178.686 176.870 0.152 0.000 1.075 36 L CA 3.367 58.265 54.840 0.097 0.000 0.752 36 L CB -0.686 41.410 42.059 0.062 0.000 0.891 36 L HN -0.383 7.748 8.230 0.082 0.148 0.432 37 H N -0.986 118.117 119.070 0.055 0.000 2.353 37 H HA -0.247 4.357 4.556 0.079 0.000 0.300 37 H C 2.535 177.930 175.328 0.111 0.000 1.090 37 H CA 2.581 58.672 56.048 0.071 0.000 1.327 37 H CB -0.094 29.692 29.762 0.040 0.000 1.383 37 H HN -0.223 8.195 8.280 0.229 0.000 0.508 38 L N -0.823 120.518 121.223 0.196 0.000 2.042 38 L HA -0.354 4.048 4.340 0.104 0.000 0.210 38 L C 2.111 179.093 176.870 0.187 0.000 1.076 38 L CA 2.930 57.852 54.840 0.137 0.000 0.749 38 L CB -0.048 42.057 42.059 0.078 0.000 0.893 38 L HN -0.798 7.539 8.230 0.179 0.000 0.432 39 I N -1.534 119.131 120.570 0.158 0.000 2.208 39 I HA -0.441 3.803 4.170 0.123 0.000 0.245 39 I C 2.328 178.544 176.117 0.166 0.000 1.097 39 I CA 2.735 64.119 61.300 0.141 0.000 1.363 39 I CB -1.450 36.620 38.000 0.117 0.000 1.051 39 I HN -0.309 7.992 8.210 0.151 0.000 0.413 40 L N -0.197 121.148 121.223 0.204 0.000 2.046 40 L HA -0.305 4.139 4.340 0.173 0.000 0.208 40 L C 1.643 178.657 176.870 0.241 0.000 1.077 40 L CA 3.277 58.246 54.840 0.214 0.000 0.747 40 L CB -0.388 41.804 42.059 0.222 0.000 0.896 40 L HN -0.488 7.789 8.230 0.218 0.084 0.432 41 W N -0.924 120.437 121.300 0.102 0.000 2.363 41 W HA -0.387 4.312 4.660 0.065 0.000 0.296 41 W C 1.960 178.502 176.519 0.037 0.000 1.212 41 W CA 3.346 60.724 57.345 0.055 0.000 1.260 41 W CB 0.141 29.599 29.460 -0.003 0.000 1.131 41 W HN -0.270 8.178 8.180 0.446 0.000 0.530 42 I N -0.984 119.601 120.570 0.025 0.000 2.179 42 I HA -0.616 3.444 4.170 -0.184 0.000 0.242 42 I C 1.621 177.665 176.117 -0.122 0.000 1.088 42 I CA 3.771 65.020 61.300 -0.084 0.000 1.357 42 I CB -0.221 37.784 38.000 0.009 0.000 1.051 42 I HN -0.590 7.728 8.210 0.180 0.000 0.409 43 L N -0.221 121.004 121.223 0.003 0.000 2.042 43 L HA -0.565 3.848 4.340 0.121 0.000 0.210 43 L C 1.638 178.541 176.870 0.055 0.000 1.076 43 L CA 3.455 58.357 54.840 0.104 0.000 0.749 43 L CB -0.383 41.798 42.059 0.204 0.000 0.893 43 L HN -0.084 8.105 8.230 0.056 0.074 0.432 44 D N -2.071 118.301 120.400 -0.047 0.000 2.123 44 D HA -0.344 4.296 4.640 0.000 0.000 0.196 44 D C 1.898 178.127 176.300 -0.118 0.000 0.992 44 D CA 3.997 57.936 54.000 -0.102 0.000 0.833 44 D CB 0.115 40.776 40.800 -0.231 0.000 0.954 44 D HN -0.213 8.117 8.370 -0.066 0.000 0.455 45 R N -3.651 116.706 120.500 -0.238 0.000 2.282 45 R HA 0.017 4.365 4.340 0.013 0.000 0.195 45 R C 2.553 178.764 176.300 -0.147 0.000 0.909 45 R CA 0.915 56.921 56.100 -0.157 0.000 1.039 45 R CB 0.330 30.468 30.300 -0.271 0.000 1.015 45 R HN -0.563 7.479 8.270 -0.379 0.000 0.513 46 L N 1.117 122.198 121.223 -0.237 0.000 2.044 46 L HA -0.152 3.981 4.340 -0.345 0.000 0.205 46 L C 0.364 176.971 176.870 -0.437 0.000 1.075 46 L CA 2.796 57.386 54.840 -0.417 0.000 0.747 46 L CB 0.750 42.425 42.059 -0.640 0.000 0.903 46 L HN -0.017 8.068 8.230 -0.242 0.000 0.435 47 F N -2.048 117.926 119.950 0.038 0.000 2.550 47 F HA 0.231 4.799 4.527 0.069 0.000 0.312 47 F C -0.102 175.766 175.800 0.113 0.000 1.256 47 F CA -2.252 55.787 58.000 0.066 0.000 1.182 47 F CB -1.756 37.269 39.000 0.042 0.000 1.383 47 F HN -0.156 8.134 8.300 -0.016 0.000 0.541 48 F N 2.666 122.667 119.950 0.086 0.000 2.192 48 F HA -0.329 4.363 4.527 0.018 -0.154 0.301 48 F C 0.853 176.708 175.800 0.092 0.000 1.079 48 F CA 3.388 61.412 58.000 0.040 0.000 1.303 48 F CB 0.734 39.720 39.000 -0.024 0.000 1.024 48 F HN -0.468 7.980 8.300 0.335 0.053 0.494 49 K N -2.689 117.846 120.400 0.225 0.000 2.366 49 K HA -0.312 4.089 4.320 0.135 0.000 0.198 49 K C 2.078 178.745 176.600 0.111 0.000 1.044 49 K CA 2.362 58.744 56.287 0.159 0.000 0.973 49 K CB -0.592 32.012 32.500 0.174 0.000 0.767 49 K HN 0.060 8.464 8.250 0.310 0.032 0.475 50 S N 1.167 116.919 115.700 0.088 0.000 2.387 50 S HA -0.248 4.167 4.470 -0.092 0.000 0.226 50 S C 1.361 176.003 174.600 0.069 0.000 1.026 50 S CA 3.405 61.616 58.200 0.020 0.000 0.972 50 S CB -0.062 63.176 63.200 0.063 0.000 0.814 50 S HN -0.258 8.121 8.310 0.150 0.021 0.477 51 I N 0.245 120.866 120.570 0.085 0.000 2.546 51 I HA -0.265 4.028 4.170 0.204 0.000 0.255 51 I C 1.557 177.716 176.117 0.071 0.000 1.163 51 I CA 0.408 61.751 61.300 0.071 0.000 1.457 51 I CB -1.681 36.271 38.000 -0.080 0.000 1.092 51 I HN -0.788 7.453 8.210 0.051 0.000 0.434 52 Y N 1.676 121.867 120.300 -0.180 0.000 2.114 52 Y HA -0.528 3.961 4.550 -0.102 0.000 0.284 52 Y C 1.686 177.588 175.900 0.003 0.000 1.143 52 Y CA 3.891 61.925 58.100 -0.111 0.000 1.135 52 Y CB -0.388 37.988 38.460 -0.141 0.000 0.980 52 Y HN -0.250 8.010 8.280 -0.034 0.000 0.499 53 R N -2.334 118.113 120.500 -0.088 0.000 2.092 53 R HA -0.392 3.750 4.340 -0.329 0.000 0.231 53 R C 2.897 179.128 176.300 -0.116 0.000 1.119 53 R CA 3.532 59.498 56.100 -0.224 0.000 0.970 53 R CB -0.199 29.944 30.300 -0.262 0.000 0.864 53 R HN -0.472 7.807 8.270 0.016 0.000 0.440 54 F N -0.457 119.504 119.950 0.017 0.000 2.163 54 F HA -0.242 4.326 4.527 0.069 0.000 0.297 54 F C 1.850 177.748 175.800 0.163 0.000 1.094 54 F CA 2.075 60.123 58.000 0.079 0.000 1.290 54 F CB -0.345 38.703 39.000 0.080 0.000 1.017 54 F HN -0.440 7.888 8.300 0.047 0.000 0.483 55 F N 0.034 120.076 119.950 0.154 0.000 2.259 55 F HA -0.338 4.242 4.527 0.087 0.000 0.298 55 F C 1.655 177.465 175.800 0.017 0.000 1.088 55 F CA 2.407 60.451 58.000 0.072 0.000 1.358 55 F CB 0.276 39.303 39.000 0.045 0.000 1.040 55 F HN -0.065 8.468 8.300 0.389 0.000 0.505 56 E N -0.883 119.323 120.200 0.010 0.000 2.058 56 E HA -0.476 3.774 4.350 -0.167 0.000 0.194 56 E C 2.291 178.850 176.600 -0.067 0.000 0.997 56 E CA 3.514 59.836 56.400 -0.129 0.000 0.801 56 E CB -0.676 28.860 29.700 -0.274 0.000 0.746 56 E HN -0.181 8.192 8.360 0.022 0.000 0.450 57 H N 0.173 119.207 119.070 -0.060 0.000 2.387 57 H HA -0.232 4.294 4.556 -0.050 0.000 0.299 57 H C 2.159 177.468 175.328 -0.033 0.000 1.090 57 H CA 3.369 59.403 56.048 -0.024 0.000 1.332 57 H CB 0.021 29.815 29.762 0.054 0.000 1.386 57 H HN -0.635 7.737 8.280 0.154 0.000 0.516 58 G N -1.904 106.872 108.800 -0.039 0.000 2.421 58 G HA2 -0.263 3.612 3.960 -0.142 0.000 0.217 58 G HA3 -0.263 3.665 3.960 -0.052 0.000 0.217 58 G C 0.762 175.527 174.900 -0.226 0.000 1.143 58 G CA 1.398 46.425 45.100 -0.123 0.000 0.784 58 G HN -0.401 7.943 8.290 0.089 0.000 0.541 59 L N 0.412 121.448 121.223 -0.311 0.000 2.027 59 L HA -0.363 3.797 4.340 -0.301 0.000 0.206 59 L C 2.696 179.442 176.870 -0.207 0.000 1.074 59 L CA 2.642 57.300 54.840 -0.303 0.000 0.745 59 L CB -0.109 41.738 42.059 -0.354 0.000 0.898 59 L HN -0.259 7.775 8.230 -0.327 0.000 0.433 60 K N -1.407 118.876 120.400 -0.195 0.000 2.057 60 K HA -0.261 3.981 4.320 -0.129 0.000 0.207 60 K C 1.648 178.143 176.600 -0.175 0.000 1.049 60 K CA 2.642 58.831 56.287 -0.163 0.000 0.931 60 K CB 0.212 32.629 32.500 -0.138 0.000 0.714 60 K HN 0.005 8.137 8.250 -0.197 0.000 0.440 61 R N -4.389 115.962 120.500 -0.247 0.000 2.427 61 R HA 0.191 4.436 4.340 -0.158 0.000 0.262 61 R C -0.413 175.794 176.300 -0.156 0.000 0.943 61 R CA -1.041 54.929 56.100 -0.217 0.000 1.081 61 R CB -0.231 29.868 30.300 -0.334 0.000 1.166 61 R HN -0.379 7.694 8.270 -0.328 0.000 0.534 62 G N 0.000 108.715 108.800 -0.142 0.000 0.000 62 G HA2 0.000 nan 3.960 nan 0.000 0.000 62 G HA3 0.000 3.900 3.960 -0.101 0.000 0.000 62 G CA 0.000 45.038 45.100 -0.103 0.000 0.000 62 G HN 0.000 8.126 8.290 -0.159 0.068 0.000