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 1jo5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADKSDLGYTG LTDEQAQELH SVYMSGLWLF SAVAIVAHLA VYIWRPWF 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 1.694 122.097 120.400 0.006 0.000 2.417 2 D HA 0.020 4.665 4.640 0.008 0.000 0.250 2 D C 0.334 176.640 176.300 0.011 0.000 1.166 2 D CA 0.519 54.524 54.000 0.009 0.000 0.881 2 D CB 0.535 41.342 40.800 0.011 0.000 1.164 2 D HN 0.014 8.387 8.370 0.006 0.000 0.467 3 K N 2.502 122.908 120.400 0.011 0.000 2.350 3 K HA -0.050 4.276 4.320 0.010 0.000 0.196 3 K C 0.254 176.872 176.600 0.030 0.000 1.084 3 K CA -0.183 56.111 56.287 0.011 0.000 0.967 3 K CB 0.474 32.971 32.500 -0.004 0.000 0.950 3 K HN 0.266 8.522 8.250 0.010 0.000 0.512 4 S N -1.629 114.092 115.700 0.036 0.000 3.402 4 S HA -0.247 4.252 4.470 0.049 0.000 0.329 4 S C 0.075 174.739 174.600 0.105 0.000 1.194 4 S CA 0.775 59.010 58.200 0.058 0.000 0.951 4 S CB -0.275 62.958 63.200 0.056 0.000 0.975 4 S HN 0.067 8.392 8.310 0.026 0.000 0.574 5 D N -0.577 119.868 120.400 0.076 0.000 2.349 5 D HA -0.071 4.701 4.640 0.220 0.000 0.224 5 D C 0.945 177.330 176.300 0.142 0.000 1.029 5 D CA 1.484 55.531 54.000 0.080 0.000 0.879 5 D CB -0.165 40.570 40.800 -0.108 0.000 0.906 5 D HN 0.194 8.538 8.370 0.035 0.047 0.528 6 L N -0.677 120.610 121.223 0.107 0.000 2.465 6 L HA -0.115 4.271 4.340 0.078 0.000 0.224 6 L C 1.370 178.318 176.870 0.129 0.000 1.145 6 L CA 1.251 56.147 54.840 0.093 0.000 0.834 6 L CB -0.843 41.246 42.059 0.051 0.000 0.944 6 L HN -0.140 8.065 8.230 0.081 0.074 0.451 7 G N -1.770 107.134 108.800 0.172 0.000 2.509 7 G HA2 -0.257 3.733 3.960 0.051 0.000 0.218 7 G HA3 -0.257 3.736 3.960 0.055 0.000 0.218 7 G C 0.576 175.520 174.900 0.074 0.000 1.124 7 G CA 1.687 46.843 45.100 0.093 0.000 0.776 7 G HN -0.494 7.855 8.290 0.207 0.065 0.547 8 Y N -1.134 119.166 120.300 -0.001 0.000 2.263 8 Y HA -0.223 4.327 4.550 -0.001 0.000 0.292 8 Y C 2.343 178.241 175.900 -0.003 0.000 1.130 8 Y CA 3.090 61.189 58.100 -0.001 0.000 1.179 8 Y CB 0.110 38.569 38.460 -0.001 0.000 0.998 8 Y HN -0.641 7.946 8.280 0.583 0.042 0.532 9 T N -0.148 114.504 114.554 0.162 0.000 2.894 9 T HA -0.154 4.243 4.350 0.078 0.000 0.258 9 T C 1.890 176.618 174.700 0.046 0.000 1.043 9 T CA 2.179 64.329 62.100 0.083 0.000 1.141 9 T CB -0.141 68.763 68.868 0.061 0.000 0.873 9 T HN -0.716 7.636 8.240 0.187 0.000 0.449 10 G N 1.123 109.948 108.800 0.042 0.000 3.262 10 G HA2 -0.001 3.968 3.960 0.014 0.000 0.222 10 G HA3 -0.001 3.971 3.960 0.019 0.000 0.222 10 G C -0.145 174.757 174.900 0.004 0.000 1.269 10 G CA 0.144 45.256 45.100 0.019 0.000 1.032 10 G HN -0.360 7.966 8.290 0.060 0.000 0.502 11 L N -4.999 116.225 121.223 0.001 0.000 2.629 11 L HA 0.443 4.926 4.340 -0.025 -0.158 0.230 11 L C 0.776 177.637 176.870 -0.014 0.000 1.151 11 L CA -1.066 53.763 54.840 -0.018 0.000 0.924 11 L CB -1.462 40.577 42.059 -0.033 0.000 1.137 11 L HN -0.876 7.227 8.230 0.014 0.135 0.457 12 T N -1.215 113.334 114.554 -0.009 0.000 2.701 12 T HA -0.333 4.009 4.350 -0.014 0.000 0.263 12 T C 1.328 176.018 174.700 -0.017 0.000 1.040 12 T CA 3.646 65.739 62.100 -0.013 0.000 1.147 12 T CB -0.479 68.382 68.868 -0.011 0.000 0.865 12 T HN -0.595 7.550 8.240 -0.004 0.093 0.426 13 D N 1.378 121.768 120.400 -0.016 0.000 2.123 13 D HA -0.273 4.353 4.640 -0.022 0.000 0.196 13 D C 1.905 178.197 176.300 -0.015 0.000 0.992 13 D CA 3.201 57.191 54.000 -0.017 0.000 0.833 13 D CB -0.352 40.439 40.800 -0.015 0.000 0.954 13 D HN 0.316 8.678 8.370 -0.013 0.000 0.455 14 E N -1.113 119.079 120.200 -0.015 0.000 2.106 14 E HA -0.346 3.998 4.350 -0.009 0.000 0.192 14 E C 2.219 178.812 176.600 -0.011 0.000 0.984 14 E CA 2.623 59.015 56.400 -0.014 0.000 0.806 14 E CB -0.248 29.439 29.700 -0.022 0.000 0.750 14 E HN 0.100 8.444 8.360 -0.016 0.006 0.458 15 Q N 0.461 120.252 119.800 -0.015 0.000 2.050 15 Q HA -0.314 4.018 4.340 -0.014 0.000 0.202 15 Q C 2.220 178.214 176.000 -0.010 0.000 0.980 15 Q CA 3.081 58.876 55.803 -0.015 0.000 0.840 15 Q CB -0.125 28.602 28.738 -0.018 0.000 0.898 15 Q HN -0.093 7.957 8.270 -0.017 0.210 0.424 16 A N -0.463 122.348 122.820 -0.014 0.000 1.858 16 A HA -0.355 3.953 4.320 -0.021 0.000 0.216 16 A C 2.402 179.998 177.584 0.019 0.000 1.190 16 A CA 3.390 55.417 52.037 -0.016 0.000 0.617 16 A CB -0.930 18.047 19.000 -0.038 0.000 0.827 16 A HN 0.459 8.598 8.150 -0.018 0.000 0.443 17 Q N -2.960 116.851 119.800 0.019 0.000 2.084 17 Q HA -0.352 4.041 4.340 0.088 0.000 0.202 17 Q C 2.770 178.810 176.000 0.067 0.000 0.978 17 Q CA 2.599 58.434 55.803 0.054 0.000 0.844 17 Q CB -0.666 28.088 28.738 0.027 0.000 0.898 17 Q HN -0.160 8.110 8.270 0.000 0.000 0.426 18 E N 1.371 121.590 120.200 0.032 0.000 2.051 18 E HA -0.198 4.162 4.350 0.017 0.000 0.192 18 E C 2.684 179.302 176.600 0.029 0.000 0.991 18 E CA 2.397 58.809 56.400 0.020 0.000 0.799 18 E CB -0.466 29.236 29.700 0.004 0.000 0.748 18 E HN 0.161 8.417 8.360 0.018 0.114 0.449 19 L N -1.790 119.453 121.223 0.033 0.000 2.093 19 L HA -0.340 4.014 4.340 0.023 0.000 0.208 19 L C 2.190 179.111 176.870 0.085 0.000 1.085 19 L CA 3.001 57.860 54.840 0.032 0.000 0.755 19 L CB -0.392 41.662 42.059 -0.009 0.000 0.904 19 L HN 0.022 8.267 8.230 0.025 0.000 0.435 20 H N 0.552 119.623 119.070 0.002 0.000 2.293 20 H HA -0.357 4.234 4.556 0.059 0.000 0.300 20 H C 2.029 177.387 175.328 0.050 0.000 1.082 20 H CA 4.268 60.336 56.048 0.034 0.000 1.308 20 H CB 0.162 29.927 29.762 0.005 0.000 1.375 20 H HN 0.331 8.712 8.280 0.169 0.000 0.495 21 S N -0.758 114.929 115.700 -0.020 0.000 2.368 21 S HA -0.265 4.087 4.470 -0.195 0.000 0.225 21 S C 2.237 176.770 174.600 -0.110 0.000 1.030 21 S CA 3.912 62.051 58.200 -0.101 0.000 0.999 21 S CB -0.462 62.724 63.200 -0.023 0.000 0.844 21 S HN -0.005 8.367 8.310 0.102 0.000 0.459 22 V N -0.802 119.082 119.914 -0.050 0.000 2.427 22 V HA -0.370 3.695 4.120 -0.092 0.000 0.248 22 V C 1.382 177.429 176.094 -0.078 0.000 1.051 22 V CA 3.556 65.820 62.300 -0.060 0.000 1.048 22 V CB -0.393 31.422 31.823 -0.015 0.000 0.666 22 V HN -0.354 7.829 8.190 -0.011 0.000 0.456 23 Y N 1.991 122.192 120.300 -0.165 0.000 2.128 23 Y HA -0.377 4.079 4.550 -0.156 0.000 0.284 23 Y C 1.151 176.909 175.900 -0.238 0.000 1.154 23 Y CA 3.196 61.190 58.100 -0.177 0.000 1.149 23 Y CB 0.156 38.532 38.460 -0.142 0.000 0.976 23 Y HN 0.042 8.264 8.280 0.090 0.112 0.505 24 M N -3.020 116.377 119.600 -0.338 0.000 2.123 24 M HA -0.501 3.657 4.480 -0.538 0.000 0.263 24 M C 2.638 178.694 176.300 -0.406 0.000 1.069 24 M CA 3.547 58.594 55.300 -0.422 0.000 1.133 24 M CB 0.093 32.482 32.600 -0.351 0.000 1.356 24 M HN -0.213 7.948 8.290 -0.214 0.000 0.415 25 S N -0.423 115.084 115.700 -0.322 0.000 2.400 25 S HA -0.241 4.064 4.470 -0.275 0.000 0.232 25 S C 1.169 175.463 174.600 -0.510 0.000 1.025 25 S CA 2.161 60.175 58.200 -0.310 0.000 0.993 25 S CB 0.180 63.264 63.200 -0.193 0.000 0.808 25 S HN 0.447 8.479 8.310 -0.265 0.119 0.478 26 G N -0.299 108.159 108.800 -0.570 0.000 4.740 26 G HA2 0.328 3.353 3.960 -1.560 0.000 0.290 26 G HA3 0.328 3.912 3.960 -0.627 0.000 0.290 26 G C -0.575 173.838 174.900 -0.811 0.000 1.333 26 G CA -0.481 44.073 45.100 -0.910 0.000 0.923 26 G HN 0.207 8.014 8.290 -0.425 0.227 0.559 27 L N 1.872 122.608 121.223 -0.813 0.000 2.129 27 L HA -0.206 3.712 4.340 -0.906 -0.121 0.212 27 L C 0.980 177.700 176.870 -0.250 0.000 1.087 27 L CA 2.740 57.198 54.840 -0.637 0.000 0.757 27 L CB 0.321 42.069 42.059 -0.519 0.000 0.896 27 L HN -0.789 6.933 8.230 -0.847 0.000 0.434 28 W N -5.865 115.406 121.300 -0.049 0.000 3.077 28 W HA -0.097 4.581 4.660 0.030 0.000 0.245 28 W C 1.041 177.599 176.519 0.066 0.000 1.316 28 W CA -0.988 56.365 57.345 0.014 0.000 1.537 28 W CB -1.266 28.189 29.460 -0.007 0.000 1.131 28 W HN -0.703 6.972 8.180 -0.795 0.028 0.695 29 L N 2.267 123.595 121.223 0.175 0.000 2.191 29 L HA -0.413 4.145 4.340 0.363 0.000 0.212 29 L C 0.856 177.920 176.870 0.325 0.000 1.103 29 L CA 2.516 57.506 54.840 0.250 0.000 0.769 29 L CB -0.306 41.810 42.059 0.095 0.000 0.908 29 L HN 0.468 8.370 8.230 -0.175 0.223 0.438 30 F N -0.557 119.481 119.950 0.146 0.000 2.161 30 F HA -0.362 4.245 4.527 0.134 0.000 0.300 30 F C 1.448 177.319 175.800 0.119 0.000 1.089 30 F CA 0.984 59.069 58.000 0.142 0.000 1.282 30 F CB -0.906 38.193 39.000 0.166 0.000 1.010 30 F HN -0.591 7.913 8.300 0.396 0.034 0.485 31 S N -0.516 115.284 115.700 0.168 0.000 2.370 31 S HA -0.417 3.954 4.470 -0.165 0.000 0.226 31 S C 1.937 176.575 174.600 0.063 0.000 1.033 31 S CA 3.807 62.012 58.200 0.009 0.000 1.011 31 S CB -0.477 62.752 63.200 0.048 0.000 0.852 31 S HN -0.247 8.107 8.310 0.263 0.113 0.457 32 A N 1.827 124.735 122.820 0.147 0.000 1.898 32 A HA -0.185 4.193 4.320 0.097 0.000 0.216 32 A C 2.015 179.684 177.584 0.142 0.000 1.181 32 A CA 2.814 54.930 52.037 0.132 0.000 0.620 32 A CB -0.801 18.290 19.000 0.152 0.000 0.819 32 A HN -0.669 7.500 8.150 0.206 0.105 0.442 33 V N -0.397 119.640 119.914 0.205 0.000 2.392 33 V HA -0.598 3.627 4.120 0.176 0.000 0.249 33 V C 1.724 177.943 176.094 0.208 0.000 1.059 33 V CA 4.573 67.013 62.300 0.233 0.000 1.051 33 V CB -0.183 31.855 31.823 0.358 0.000 0.658 33 V HN -0.188 8.080 8.190 0.249 0.072 0.455 34 A N 0.020 122.927 122.820 0.145 0.000 1.873 34 A HA -0.296 4.085 4.320 0.102 0.000 0.215 34 A C 1.869 179.502 177.584 0.083 0.000 1.186 34 A CA 3.386 55.446 52.037 0.038 0.000 0.616 34 A CB -0.926 17.952 19.000 -0.203 0.000 0.823 34 A HN 0.330 8.347 8.150 0.127 0.209 0.442 35 I N -1.226 119.389 120.570 0.077 0.000 2.163 35 I HA -0.594 3.661 4.170 0.142 0.000 0.243 35 I C 1.815 178.018 176.117 0.143 0.000 1.085 35 I CA 4.368 65.738 61.300 0.116 0.000 1.347 35 I CB -0.239 37.813 38.000 0.086 0.000 1.044 35 I HN -0.355 7.889 8.210 0.055 0.000 0.408 36 V N 0.151 120.137 119.914 0.120 0.000 2.255 36 V HA -0.551 3.629 4.120 0.099 0.000 0.247 36 V C 1.902 178.064 176.094 0.114 0.000 1.051 36 V CA 4.146 66.511 62.300 0.108 0.000 1.018 36 V CB -1.378 30.504 31.823 0.098 0.000 0.641 36 V HN 0.059 8.318 8.190 0.115 0.000 0.445 37 A N -1.030 121.865 122.820 0.125 0.000 1.877 37 A HA -0.371 4.002 4.320 0.089 0.000 0.216 37 A C 1.821 179.486 177.584 0.136 0.000 1.186 37 A CA 3.369 55.475 52.037 0.116 0.000 0.620 37 A CB -0.943 18.130 19.000 0.121 0.000 0.822 37 A HN -0.098 8.132 8.150 0.134 0.000 0.443 38 H N 0.019 119.126 119.070 0.062 0.000 2.290 38 H HA -0.287 4.298 4.556 0.048 0.000 0.298 38 H C 2.460 177.859 175.328 0.118 0.000 1.087 38 H CA 3.550 59.636 56.048 0.062 0.000 1.291 38 H CB 0.046 29.829 29.762 0.036 0.000 1.369 38 H HN 0.047 8.362 8.280 0.240 0.109 0.492 39 L N -2.215 119.051 121.223 0.072 0.000 2.083 39 L HA -0.441 3.938 4.340 0.064 0.000 0.209 39 L C 2.242 179.164 176.870 0.086 0.000 1.083 39 L CA 2.738 57.621 54.840 0.072 0.000 0.752 39 L CB -0.582 41.543 42.059 0.111 0.000 0.899 39 L HN 0.383 8.610 8.230 0.179 0.110 0.433 40 A N -0.568 122.305 122.820 0.088 0.000 1.883 40 A HA -0.344 4.034 4.320 0.096 0.000 0.217 40 A C 2.188 179.859 177.584 0.144 0.000 1.186 40 A CA 3.325 55.423 52.037 0.102 0.000 0.624 40 A CB -0.839 18.215 19.000 0.090 0.000 0.822 40 A HN 0.315 8.329 8.150 0.092 0.192 0.444 41 V N -1.150 118.827 119.914 0.105 0.000 2.343 41 V HA -0.449 3.763 4.120 0.154 0.000 0.247 41 V C 1.465 177.687 176.094 0.212 0.000 1.051 41 V CA 4.165 66.536 62.300 0.118 0.000 1.036 41 V CB -0.687 31.150 31.823 0.023 0.000 0.654 41 V HN -0.178 8.053 8.190 0.068 0.000 0.451 42 Y N 0.780 121.053 120.300 -0.046 0.000 2.256 42 Y HA -0.300 4.236 4.550 -0.023 0.000 0.288 42 Y C 1.489 177.428 175.900 0.064 0.000 1.155 42 Y CA 2.098 60.176 58.100 -0.037 0.000 1.203 42 Y CB -0.301 38.077 38.460 -0.137 0.000 0.980 42 Y HN -0.469 7.794 8.280 0.102 0.078 0.530 43 I N -2.130 118.530 120.570 0.151 0.000 2.716 43 I HA -0.332 3.816 4.170 -0.036 0.000 0.259 43 I C 0.918 177.172 176.117 0.227 0.000 1.172 43 I CA 1.782 63.138 61.300 0.092 0.000 1.478 43 I CB 0.057 38.106 38.000 0.081 0.000 1.104 43 I HN -0.383 7.779 8.210 0.173 0.152 0.439 44 W N 1.329 122.676 121.300 0.078 0.000 2.476 44 W HA -0.105 4.601 4.660 0.077 0.000 0.281 44 W C 1.306 177.914 176.519 0.147 0.000 1.230 44 W CA 2.715 60.105 57.345 0.074 0.000 1.287 44 W CB 0.340 29.795 29.460 -0.008 0.000 1.108 44 W HN -0.933 7.311 8.180 0.381 0.165 0.567 45 R N -0.765 120.020 120.500 0.475 0.000 2.094 45 R HA -0.219 4.401 4.340 0.465 0.000 0.239 45 R C -0.912 175.583 176.300 0.325 0.000 1.137 45 R CA 3.492 59.831 56.100 0.399 0.000 0.943 45 R CB -3.014 27.482 30.300 0.326 0.000 0.850 45 R HN -0.038 8.488 8.270 0.426 0.000 0.433 46 P HA -0.025 4.524 4.420 0.214 0.000 0.245 46 P C -1.246 176.014 177.300 -0.066 0.000 1.212 46 P CA 0.291 63.472 63.100 0.135 0.000 0.774 46 P CB -0.179 31.551 31.700 0.051 0.000 0.999 47 W N -0.989 120.107 121.300 -0.340 0.000 2.574 47 W HA -0.122 4.031 4.660 -0.845 0.000 0.282 47 W C -0.214 175.565 176.519 -1.232 0.000 1.197 47 W CA 0.537 57.418 57.345 -0.773 0.000 1.376 47 W CB 1.241 30.291 29.460 -0.684 0.000 1.091 47 W HN -0.299 7.747 8.180 0.140 0.218 0.569 48 F N 0.000 120.028 119.950 0.130 0.000 2.286 48 F HA 0.000 4.676 4.527 0.249 0.000 0.279 48 F CA 0.000 58.087 58.000 0.146 0.000 1.383 48 F CB 0.000 39.079 39.000 0.132 0.000 1.145 48 F HN 0.000 8.351 8.300 0.085 0.000 0.574