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 1n5g_1_A DATA FIRST_RESID 1 DATA SEQUENCE WLICEEPTCR NRTRHLPLQF SRTGPLCPAC MKATLQPE 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 W HA 0.000 4.656 4.660 -0.006 0.000 0.303 1 W C 0.000 176.514 176.519 -0.008 0.000 1.175 1 W CA 0.000 57.342 57.345 -0.006 0.000 1.226 1 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 2 L N 2.352 123.181 121.223 -0.657 0.000 2.043 2 L HA -0.394 3.523 4.340 -0.705 0.000 0.212 2 L C 1.716 178.442 176.870 -0.241 0.000 1.075 2 L CA 3.630 58.139 54.840 -0.551 0.000 0.752 2 L CB -1.049 40.715 42.059 -0.491 0.000 0.891 2 L HN -0.233 7.717 8.230 -0.467 0.000 0.432 3 I N -1.830 118.654 120.570 -0.143 0.000 2.248 3 I HA -0.369 3.757 4.170 -0.073 0.000 0.248 3 I C 1.515 177.616 176.117 -0.026 0.000 1.107 3 I CA 2.744 64.005 61.300 -0.066 0.000 1.373 3 I CB -0.356 37.620 38.000 -0.039 0.000 1.055 3 I HN 0.008 8.125 8.210 -0.156 0.000 0.418 4 C N -0.942 118.368 119.300 0.016 0.000 2.491 4 C HA -0.454 4.032 4.460 0.044 0.000 0.283 4 C C 1.802 176.820 174.990 0.046 0.000 1.238 4 C CA 3.769 62.827 59.018 0.066 0.000 1.735 4 C CB -0.787 27.049 27.740 0.160 0.000 2.080 4 C HN -0.749 7.242 8.230 -0.020 0.227 0.463 5 E N -0.277 119.957 120.200 0.057 0.000 2.021 5 E HA -0.362 4.045 4.350 0.095 0.000 0.200 5 E C 2.901 179.494 176.600 -0.012 0.000 1.015 5 E CA 2.915 59.345 56.400 0.049 0.000 0.824 5 E CB -0.865 28.876 29.700 0.068 0.000 0.762 5 E HN 0.171 8.580 8.360 0.081 0.000 0.454 6 E N -0.196 119.972 120.200 -0.054 0.000 2.001 6 E HA -0.095 4.231 4.350 -0.040 0.000 0.193 6 E C -0.469 176.107 176.600 -0.040 0.000 0.994 6 E CA 3.187 59.557 56.400 -0.051 0.000 0.815 6 E CB -1.638 28.020 29.700 -0.070 0.000 0.770 6 E HN -0.464 7.843 8.360 -0.088 0.000 0.453 7 P HA -0.063 4.338 4.420 -0.032 0.000 0.213 7 P C 1.629 178.910 177.300 -0.031 0.000 1.169 7 P CA 2.337 65.418 63.100 -0.032 0.000 0.885 7 P CB 0.138 31.821 31.700 -0.028 0.000 0.779 8 T N 0.331 114.870 114.554 -0.024 0.000 2.857 8 T HA -0.242 4.087 4.350 -0.036 0.000 0.266 8 T C 2.251 176.916 174.700 -0.059 0.000 1.048 8 T CA 4.418 66.501 62.100 -0.029 0.000 1.139 8 T CB -0.283 68.582 68.868 -0.005 0.000 0.874 8 T HN -0.529 7.699 8.240 -0.019 0.000 0.455 9 C N 0.317 119.592 119.300 -0.041 0.000 2.450 9 C HA -0.307 4.098 4.460 -0.091 0.000 0.279 9 C C 1.640 176.582 174.990 -0.081 0.000 1.335 9 C CA 3.805 62.789 59.018 -0.057 0.000 1.749 9 C CB -0.879 26.863 27.740 0.003 0.000 1.963 9 C HN 0.350 8.568 8.230 -0.020 0.000 0.501 10 R N 0.479 120.943 120.500 -0.061 0.000 2.096 10 R HA -0.326 3.980 4.340 -0.057 0.000 0.235 10 R C 1.875 178.123 176.300 -0.088 0.000 1.127 10 R CA 3.485 59.547 56.100 -0.063 0.000 0.968 10 R CB -0.384 29.890 30.300 -0.043 0.000 0.861 10 R HN -0.086 8.079 8.270 -0.053 0.073 0.440 11 N N -2.148 116.493 118.700 -0.098 0.000 2.289 11 N HA -0.231 4.454 4.740 -0.091 0.000 0.184 11 N C 1.973 177.305 175.510 -0.296 0.000 1.016 11 N CA 2.860 55.835 53.050 -0.124 0.000 0.872 11 N CB -0.300 38.143 38.487 -0.073 0.000 0.973 11 N HN -0.497 7.699 8.380 -0.086 0.133 0.433 12 R N -0.360 119.893 120.500 -0.412 0.000 2.148 12 R HA -0.102 3.322 4.340 -1.526 0.000 0.227 12 R C 1.961 178.042 176.300 -0.365 0.000 1.103 12 R CA 2.723 58.386 56.100 -0.728 0.000 0.983 12 R CB -0.582 29.378 30.300 -0.567 0.000 0.874 12 R HN -0.563 7.363 8.270 -0.243 0.198 0.451 13 T N 1.837 116.279 114.554 -0.186 0.000 2.881 13 T HA -0.274 4.028 4.350 -0.080 0.000 0.270 13 T C 1.459 176.117 174.700 -0.069 0.000 1.068 13 T CA 4.091 66.134 62.100 -0.096 0.000 1.131 13 T CB -0.582 68.250 68.868 -0.061 0.000 0.871 13 T HN -0.181 7.819 8.240 -0.177 0.134 0.479 14 R N -0.462 119.990 120.500 -0.080 0.000 2.189 14 R HA -0.199 4.134 4.340 -0.012 0.000 0.223 14 R C 1.163 177.492 176.300 0.049 0.000 1.092 14 R CA 2.248 58.337 56.100 -0.019 0.000 0.989 14 R CB -0.860 29.437 30.300 -0.006 0.000 0.876 14 R HN -0.625 7.325 8.270 -0.154 0.227 0.457 15 H N -1.068 117.944 119.070 -0.096 0.000 2.457 15 H HA -0.173 4.258 4.556 -0.209 0.000 0.294 15 H C 1.496 176.727 175.328 -0.161 0.000 1.064 15 H CA 1.122 57.071 56.048 -0.167 0.000 1.330 15 H CB 0.071 29.722 29.762 -0.185 0.000 1.395 15 H HN -0.451 7.552 8.280 -0.078 0.230 0.541 16 L N 0.582 121.806 121.223 0.002 0.000 2.093 16 L HA -0.131 4.196 4.340 -0.023 0.000 0.208 16 L C -0.912 175.945 176.870 -0.021 0.000 1.085 16 L CA 3.901 58.730 54.840 -0.018 0.000 0.755 16 L CB -1.610 40.438 42.059 -0.019 0.000 0.904 16 L HN -0.099 7.929 8.230 -0.005 0.199 0.435 17 P HA -0.239 4.178 4.420 -0.005 0.000 0.217 17 P C -0.239 177.049 177.300 -0.021 0.000 1.148 17 P CA 1.739 64.832 63.100 -0.013 0.000 0.834 17 P CB -0.029 31.667 31.700 -0.006 0.000 0.783 18 L N -5.942 115.241 121.223 -0.067 0.000 2.145 18 L HA 0.137 4.473 4.340 -0.005 0.000 0.201 18 L C 1.369 178.186 176.870 -0.088 0.000 1.075 18 L CA 0.827 55.606 54.840 -0.101 0.000 0.773 18 L CB 0.258 42.162 42.059 -0.258 0.000 0.936 18 L HN -0.502 7.502 8.230 -0.077 0.179 0.451 19 Q N -3.563 116.151 119.800 -0.145 0.000 2.460 19 Q HA -0.603 3.697 4.340 -0.067 0.000 0.248 19 Q C -0.023 175.983 176.000 0.009 0.000 0.847 19 Q CA 1.421 57.189 55.803 -0.058 0.000 1.214 19 Q CB -0.872 27.866 28.738 -0.001 0.000 1.523 19 Q HN 0.534 8.590 8.270 -0.176 0.109 0.602 20 F N -3.305 116.651 119.950 0.011 0.000 2.270 20 F HA 0.034 4.563 4.527 0.004 0.000 0.295 20 F C 0.358 176.159 175.800 0.003 0.000 1.087 20 F CA 0.644 58.644 58.000 -0.000 0.000 1.365 20 F CB -0.490 38.502 39.000 -0.014 0.000 1.056 20 F HN 0.019 7.974 8.300 -0.470 0.062 0.506 21 S N 0.831 116.478 115.700 -0.087 0.000 2.994 21 S HA 0.038 4.564 4.470 0.094 0.000 0.247 21 S C 0.960 175.593 174.600 0.056 0.000 1.323 21 S CA -1.443 56.765 58.200 0.014 0.000 1.246 21 S CB -0.947 62.200 63.200 -0.088 0.000 0.994 21 S HN 0.120 8.127 8.310 -0.504 0.000 0.484 22 R N 2.198 122.725 120.500 0.044 0.000 2.066 22 R HA -0.155 4.204 4.340 0.032 0.000 0.232 22 R C 1.267 177.591 176.300 0.040 0.000 1.131 22 R CA 2.017 58.140 56.100 0.039 0.000 0.955 22 R CB -1.121 29.199 30.300 0.033 0.000 0.851 22 R HN -0.634 7.556 8.270 0.055 0.113 0.432 23 T N -3.923 110.660 114.554 0.047 0.000 2.701 23 T HA -0.103 4.265 4.350 0.030 0.000 0.263 23 T C 0.794 175.522 174.700 0.046 0.000 1.040 23 T CA 0.472 62.596 62.100 0.041 0.000 1.147 23 T CB 0.415 69.306 68.868 0.040 0.000 0.865 23 T HN -0.267 8.007 8.240 0.056 0.000 0.426 24 G N 3.211 112.049 108.800 0.064 0.000 2.342 24 G HA2 -0.224 3.789 3.960 0.088 0.000 0.267 24 G HA3 -0.224 3.792 3.960 0.092 0.000 0.267 24 G C -1.707 173.226 174.900 0.055 0.000 0.922 24 G CA -0.518 44.628 45.100 0.076 0.000 1.342 24 G HN 0.360 8.693 8.290 0.071 0.000 0.430 25 P HA -0.037 4.397 4.420 0.023 0.000 0.238 25 P C -1.197 176.121 177.300 0.032 0.000 1.729 25 P CA 0.313 63.432 63.100 0.031 0.000 1.055 25 P CB -1.060 30.656 31.700 0.027 0.000 1.980 26 L N 1.064 122.306 121.223 0.033 0.000 2.664 26 L HA 0.207 4.566 4.340 0.032 0.000 0.198 26 L C -0.114 176.769 176.870 0.022 0.000 1.057 26 L CA 0.881 55.741 54.840 0.034 0.000 0.871 26 L CB 1.139 43.229 42.059 0.052 0.000 1.364 26 L HN 0.569 8.731 8.230 0.035 0.090 0.483 27 C N -2.001 117.308 119.300 0.015 0.000 2.698 27 C HA 0.538 4.991 4.460 -0.013 0.000 0.309 27 C C -2.231 172.736 174.990 -0.039 0.000 1.186 27 C CA -3.412 55.603 59.018 -0.004 0.000 1.474 27 C CB 1.576 29.333 27.740 0.029 0.000 2.020 27 C HN -0.149 8.092 8.230 0.019 0.000 0.474 28 P HA -0.060 4.320 4.420 -0.068 0.000 0.273 28 P C -0.771 176.453 177.300 -0.127 0.000 1.428 28 P CA 0.062 63.099 63.100 -0.104 0.000 0.995 28 P CB -1.277 30.345 31.700 -0.129 0.000 1.286 29 A N 4.100 126.876 122.820 -0.073 0.000 2.739 29 A HA -0.339 3.963 4.320 -0.029 0.000 0.296 29 A C -1.062 176.495 177.584 -0.044 0.000 1.488 29 A CA 0.656 52.659 52.037 -0.056 0.000 0.746 29 A CB -2.012 16.951 19.000 -0.062 0.000 1.047 29 A HN 0.330 8.450 8.150 -0.049 0.000 0.477 30 C N -2.650 116.645 119.300 -0.009 0.000 2.780 30 C HA -0.105 4.425 4.460 0.116 0.000 0.267 30 C C 0.824 175.878 174.990 0.106 0.000 1.266 30 C CA -0.326 58.740 59.018 0.080 0.000 1.709 30 C CB 0.455 28.251 27.740 0.093 0.000 1.975 30 C HN 0.120 8.338 8.230 -0.020 0.000 0.582 31 M N 0.940 120.569 119.600 0.048 0.000 2.200 31 M HA -0.213 4.284 4.480 0.027 0.000 0.265 31 M C 1.107 177.428 176.300 0.034 0.000 1.066 31 M CA 2.812 58.129 55.300 0.028 0.000 1.127 31 M CB 0.010 32.609 32.600 -0.000 0.000 1.379 31 M HN 0.104 8.412 8.290 0.029 0.000 0.420 32 K N -0.856 119.566 120.400 0.036 0.000 2.103 32 K HA -0.280 4.056 4.320 0.027 0.000 0.207 32 K C 1.493 178.130 176.600 0.062 0.000 1.048 32 K CA 2.442 58.752 56.287 0.038 0.000 0.930 32 K CB -1.448 31.068 32.500 0.026 0.000 0.716 32 K HN -0.188 8.081 8.250 0.031 0.000 0.444 33 A N -0.844 122.042 122.820 0.110 0.000 1.908 33 A HA -0.156 4.429 4.320 0.138 -0.183 0.218 33 A C 2.563 180.197 177.584 0.084 0.000 1.181 33 A CA 2.506 54.636 52.037 0.155 0.000 0.627 33 A CB -1.012 18.201 19.000 0.356 0.000 0.818 33 A HN 0.308 8.527 8.150 0.115 0.000 0.445 34 T N 1.105 115.698 114.554 0.064 0.000 2.721 34 T HA -0.388 3.963 4.350 0.002 0.000 0.268 34 T C 1.449 176.154 174.700 0.009 0.000 1.038 34 T CA 4.805 66.916 62.100 0.019 0.000 1.145 34 T CB -0.347 68.527 68.868 0.009 0.000 0.858 34 T HN -0.424 7.867 8.240 0.086 0.000 0.459 35 L N -1.239 119.994 121.223 0.017 0.000 2.217 35 L HA -0.193 4.215 4.340 0.004 -0.066 0.211 35 L C 1.282 178.160 176.870 0.013 0.000 1.107 35 L CA 2.487 57.334 54.840 0.011 0.000 0.783 35 L CB -0.343 41.722 42.059 0.010 0.000 0.919 35 L HN -0.569 7.510 8.230 0.030 0.168 0.442 36 Q N -0.363 119.451 119.800 0.023 0.000 2.096 36 Q HA -0.280 4.070 4.340 0.017 0.000 0.208 36 Q C -0.212 175.790 176.000 0.003 0.000 0.993 36 Q CA 2.932 58.746 55.803 0.019 0.000 0.862 36 Q CB -1.592 27.166 28.738 0.034 0.000 0.915 36 Q HN -0.332 7.836 8.270 0.034 0.123 0.416 37 P HA -0.085 4.326 4.420 -0.015 0.000 0.215 37 P C -0.287 177.007 177.300 -0.010 0.000 1.157 37 P CA 0.396 63.488 63.100 -0.014 0.000 0.856 37 P CB 0.121 31.805 31.700 -0.026 0.000 0.786 38 E N 0.000 120.195 120.200 -0.008 0.000 0.000 38 E HA 0.000 4.344 4.350 -0.010 0.000 0.000 38 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 38 E CB 0.000 29.695 29.700 -0.009 0.000 0.000 38 E HN 0.000 8.245 8.360 -0.006 0.112 0.000