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 2den_1_A DATA FIRST_RESID 63 DATA SEQUENCE GSQWQPQLQQ LRDMGIQDDE LSLRALQATG GDIQAALELI FAGGAP 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 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 63 G C 0.000 174.882 174.900 -0.029 0.000 0.946 63 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 64 S N -1.863 113.816 115.700 -0.035 0.000 2.569 64 S HA 0.157 4.572 4.470 -0.092 0.000 0.280 64 S C 0.372 174.892 174.600 -0.133 0.000 1.111 64 S CA -0.866 57.296 58.200 -0.063 0.000 0.887 64 S CB 1.633 64.845 63.200 0.021 0.000 1.095 64 S HN -0.184 8.112 8.310 -0.024 0.000 0.476 65 Q N 4.614 124.222 119.800 -0.320 0.000 2.291 65 Q HA -0.094 4.062 4.340 -0.306 0.000 0.205 65 Q C 0.076 175.823 176.000 -0.421 0.000 0.970 65 Q CA 2.410 57.921 55.803 -0.487 0.000 0.876 65 Q CB 0.246 28.465 28.738 -0.865 0.000 0.935 65 Q HN 0.678 8.721 8.270 -0.378 0.000 0.455 66 W N -2.980 118.322 121.300 0.003 0.000 2.966 66 W HA 0.562 5.454 4.660 0.003 -0.230 0.406 66 W C -0.374 176.147 176.519 0.003 0.000 1.027 66 W CA -2.271 55.076 57.345 0.003 0.000 1.930 66 W CB -0.188 29.274 29.460 0.004 0.000 1.144 66 W HN -0.623 7.458 8.180 -0.102 0.038 0.626 67 Q N 1.879 121.762 119.800 0.138 0.000 2.030 67 Q HA -0.293 4.112 4.340 0.108 0.000 0.204 67 Q C -0.983 175.066 176.000 0.082 0.000 0.986 67 Q CA 5.218 61.077 55.803 0.093 0.000 0.843 67 Q CB -1.948 26.815 28.738 0.041 0.000 0.904 67 Q HN -0.499 7.622 8.270 0.060 0.186 0.420 68 P HA -0.112 4.334 4.420 0.044 0.000 0.218 68 P C 1.674 179.016 177.300 0.070 0.000 1.149 68 P CA 2.461 65.594 63.100 0.056 0.000 0.817 68 P CB -0.518 31.208 31.700 0.044 0.000 0.785 69 Q N -2.023 117.841 119.800 0.107 0.000 2.084 69 Q HA -0.265 4.122 4.340 0.079 0.000 0.202 69 Q C 2.548 178.591 176.000 0.072 0.000 0.978 69 Q CA 3.579 59.443 55.803 0.103 0.000 0.844 69 Q CB -0.875 27.961 28.738 0.164 0.000 0.898 69 Q HN 0.164 8.412 8.270 0.138 0.106 0.426 70 L N -1.381 119.892 121.223 0.084 0.000 2.042 70 L HA -0.493 3.872 4.340 0.041 0.000 0.210 70 L C 2.189 179.083 176.870 0.040 0.000 1.076 70 L CA 3.379 58.253 54.840 0.056 0.000 0.749 70 L CB -1.008 41.091 42.059 0.067 0.000 0.893 70 L HN -0.174 8.125 8.230 0.117 0.000 0.432 71 Q N -2.897 116.928 119.800 0.042 0.000 2.084 71 Q HA -0.396 3.960 4.340 0.027 0.000 0.202 71 Q C 2.892 178.907 176.000 0.025 0.000 0.978 71 Q CA 2.862 58.683 55.803 0.030 0.000 0.844 71 Q CB -0.966 27.790 28.738 0.029 0.000 0.898 71 Q HN -0.522 7.779 8.270 0.051 0.000 0.426 72 Q N -0.480 119.337 119.800 0.028 0.000 2.124 72 Q HA -0.254 4.097 4.340 0.019 0.000 0.202 72 Q C 2.938 178.948 176.000 0.017 0.000 0.977 72 Q CA 2.565 58.381 55.803 0.022 0.000 0.850 72 Q CB -0.384 28.370 28.738 0.025 0.000 0.901 72 Q HN -0.457 7.758 8.270 0.036 0.077 0.429 73 L N -1.218 120.015 121.223 0.017 0.000 2.072 73 L HA -0.334 4.011 4.340 0.008 0.000 0.205 73 L C 2.125 179.002 176.870 0.012 0.000 1.079 73 L CA 3.131 57.978 54.840 0.011 0.000 0.752 73 L CB -0.487 41.577 42.059 0.008 0.000 0.906 73 L HN -0.210 7.940 8.230 0.023 0.093 0.436 74 R N -0.828 119.681 120.500 0.015 0.000 2.083 74 R HA -0.345 4.153 4.340 0.013 -0.150 0.237 74 R C 3.218 179.525 176.300 0.013 0.000 1.137 74 R CA 3.321 59.429 56.100 0.014 0.000 0.951 74 R CB -0.405 29.905 30.300 0.016 0.000 0.851 74 R HN 0.212 8.423 8.270 0.018 0.070 0.434 75 D N -0.896 119.511 120.400 0.013 0.000 2.144 75 D HA -0.205 4.441 4.640 0.010 0.000 0.199 75 D C 1.596 177.902 176.300 0.009 0.000 0.984 75 D CA 2.687 56.694 54.000 0.011 0.000 0.834 75 D CB 0.031 40.837 40.800 0.011 0.000 0.955 75 D HN -0.145 8.234 8.370 0.014 0.000 0.465 76 M N -1.767 117.838 119.600 0.009 0.000 2.132 76 M HA -0.195 4.288 4.480 0.006 0.000 0.263 76 M C 0.791 177.096 176.300 0.008 0.000 1.065 76 M CA 1.689 56.993 55.300 0.007 0.000 1.122 76 M CB 1.621 34.224 32.600 0.005 0.000 1.365 76 M HN -0.793 7.401 8.290 0.010 0.102 0.411 77 G N -2.643 106.163 108.800 0.010 0.000 4.154 77 G HA2 -0.020 3.947 3.960 0.012 0.000 0.228 77 G HA3 -0.020 3.948 3.960 0.014 0.000 0.228 77 G C -1.690 173.219 174.900 0.015 0.000 2.157 77 G CA -0.294 44.814 45.100 0.013 0.000 1.088 77 G HN -0.321 7.975 8.290 0.011 0.000 0.506 78 I N -0.711 119.867 120.570 0.013 0.000 2.608 78 I HA 0.350 4.529 4.170 0.015 0.000 0.295 78 I C -1.064 175.060 176.117 0.012 0.000 1.049 78 I CA -1.929 59.379 61.300 0.013 0.000 1.063 78 I CB 2.674 40.681 38.000 0.012 0.000 1.248 78 I HN -0.326 7.766 8.210 0.012 0.125 0.424 79 Q N 3.921 123.728 119.800 0.011 0.000 2.581 79 Q HA -0.074 4.272 4.340 0.011 0.000 0.222 79 Q C -1.019 174.987 176.000 0.010 0.000 0.904 79 Q CA 0.792 56.602 55.803 0.010 0.000 0.923 79 Q CB 1.207 29.950 28.738 0.008 0.000 1.117 79 Q HN 0.406 8.682 8.270 0.011 0.000 0.618 80 D N 1.063 121.468 120.400 0.008 0.000 2.342 80 D HA -0.035 4.611 4.640 0.009 0.000 0.260 80 D C 0.217 176.523 176.300 0.010 0.000 1.278 80 D CA 0.613 54.617 54.000 0.008 0.000 0.910 80 D CB 0.023 40.825 40.800 0.004 0.000 1.079 80 D HN -0.360 8.014 8.370 0.008 0.000 0.496 81 D N 4.244 124.653 120.400 0.014 0.000 2.277 81 D HA -0.289 4.362 4.640 0.018 0.000 0.208 81 D C 1.339 177.650 176.300 0.019 0.000 0.962 81 D CA 2.619 56.631 54.000 0.020 0.000 0.865 81 D CB 0.205 41.022 40.800 0.028 0.000 0.939 81 D HN 0.323 8.702 8.370 0.015 0.000 0.510 82 E N 0.865 121.074 120.200 0.015 0.000 2.031 82 E HA -0.241 4.122 4.350 0.023 0.000 0.193 82 E C 2.153 178.753 176.600 0.000 0.000 0.994 82 E CA 2.919 59.327 56.400 0.013 0.000 0.800 82 E CB -0.185 29.521 29.700 0.011 0.000 0.752 82 E HN 0.268 8.601 8.360 0.014 0.035 0.447 83 L N -2.913 118.307 121.223 -0.005 0.000 2.083 83 L HA -0.218 4.110 4.340 -0.019 0.000 0.209 83 L C 2.749 179.601 176.870 -0.030 0.000 1.083 83 L CA 2.851 57.681 54.840 -0.016 0.000 0.752 83 L CB -1.141 40.912 42.059 -0.010 0.000 0.899 83 L HN 0.116 8.345 8.230 -0.001 0.000 0.433 84 S N -0.236 115.451 115.700 -0.022 0.000 2.368 84 S HA -0.294 4.150 4.470 -0.044 0.000 0.225 84 S C 2.161 176.718 174.600 -0.072 0.000 1.030 84 S CA 3.991 62.170 58.200 -0.036 0.000 0.999 84 S CB -0.375 62.820 63.200 -0.009 0.000 0.844 84 S HN -0.691 7.518 8.310 -0.008 0.096 0.459 85 L N 2.127 123.328 121.223 -0.036 0.000 2.017 85 L HA -0.294 4.018 4.340 -0.047 0.000 0.208 85 L C 1.323 178.110 176.870 -0.138 0.000 1.073 85 L CA 2.899 57.715 54.840 -0.039 0.000 0.745 85 L CB -0.609 41.488 42.059 0.063 0.000 0.894 85 L HN 0.289 8.337 8.230 -0.006 0.178 0.432 86 R N -1.889 118.559 120.500 -0.086 0.000 2.091 86 R HA -0.430 3.859 4.340 -0.085 0.000 0.238 86 R C 2.224 178.431 176.300 -0.155 0.000 1.136 86 R CA 3.865 59.907 56.100 -0.096 0.000 0.959 86 R CB -0.381 29.889 30.300 -0.049 0.000 0.856 86 R HN 0.275 8.516 8.270 -0.048 0.000 0.437 87 A N -0.235 122.495 122.820 -0.149 0.000 1.898 87 A HA -0.267 3.978 4.320 -0.124 0.000 0.216 87 A C 2.053 179.475 177.584 -0.271 0.000 1.181 87 A CA 3.158 55.100 52.037 -0.158 0.000 0.620 87 A CB -0.492 18.445 19.000 -0.105 0.000 0.819 87 A HN 0.106 8.186 8.150 -0.116 0.000 0.442 88 L N -0.806 120.176 121.223 -0.402 0.000 2.083 88 L HA -0.200 3.830 4.340 -0.516 0.000 0.209 88 L C 2.439 178.669 176.870 -1.068 0.000 1.083 88 L CA 2.867 57.275 54.840 -0.720 0.000 0.752 88 L CB -1.229 40.291 42.059 -0.899 0.000 0.899 88 L HN 0.246 8.281 8.230 -0.326 0.000 0.433 89 Q N -0.580 118.633 119.800 -0.977 0.000 2.079 89 Q HA -0.333 3.246 4.340 -1.269 0.000 0.200 89 Q C 2.420 178.232 176.000 -0.313 0.000 0.974 89 Q CA 3.159 58.504 55.803 -0.763 0.000 0.840 89 Q CB 0.055 28.601 28.738 -0.319 0.000 0.898 89 Q HN 0.332 8.060 8.270 -0.710 0.116 0.430 90 A N -1.659 121.020 122.820 -0.234 0.000 1.930 90 A HA -0.151 4.123 4.320 -0.078 0.000 0.217 90 A C 1.925 179.444 177.584 -0.108 0.000 1.175 90 A CA 2.656 54.619 52.037 -0.122 0.000 0.627 90 A CB -0.328 18.616 19.000 -0.094 0.000 0.815 90 A HN -0.095 7.897 8.150 -0.264 0.000 0.443 91 T N -5.126 109.334 114.554 -0.157 0.000 3.043 91 T HA -0.097 4.212 4.350 -0.068 0.000 0.263 91 T C 1.571 176.229 174.700 -0.071 0.000 1.094 91 T CA 0.710 62.745 62.100 -0.107 0.000 1.127 91 T CB 0.988 69.783 68.868 -0.121 0.000 0.905 91 T HN -0.301 7.801 8.240 -0.231 0.000 0.490 92 G N 2.343 111.087 108.800 -0.094 0.000 2.157 92 G HA2 -0.270 3.779 3.960 0.149 0.000 0.239 92 G HA3 -0.270 3.733 3.960 0.072 0.000 0.239 92 G C -0.361 174.638 174.900 0.164 0.000 0.982 92 G CA -0.222 44.917 45.100 0.065 0.000 0.650 92 G HN -0.263 7.766 8.290 -0.217 0.130 0.527 93 G N -0.428 108.367 108.800 -0.008 0.000 2.629 93 G HA2 -0.292 3.655 3.960 -0.021 0.000 0.154 93 G HA3 -0.292 3.905 3.960 0.395 0.000 0.154 93 G C -1.922 173.007 174.900 0.048 0.000 1.077 93 G CA -0.428 44.755 45.100 0.137 0.000 0.831 93 G HN -0.428 7.686 8.290 -0.203 0.054 0.495 94 D N 0.089 120.458 120.400 -0.052 0.000 2.863 94 D HA 0.297 4.940 4.640 0.006 0.000 0.245 94 D C -0.150 176.119 176.300 -0.052 0.000 1.211 94 D CA -1.297 52.687 54.000 -0.027 0.000 0.888 94 D CB 2.353 43.139 40.800 -0.024 0.000 1.483 94 D HN -0.708 7.578 8.370 -0.140 0.000 0.533 95 I N 4.440 124.995 120.570 -0.026 0.000 2.162 95 I HA -0.378 3.767 4.170 -0.042 0.000 0.238 95 I C 1.582 177.678 176.117 -0.034 0.000 1.076 95 I CA 2.136 63.419 61.300 -0.029 0.000 1.353 95 I CB -0.033 37.963 38.000 -0.008 0.000 1.063 95 I HN 0.469 8.675 8.210 -0.006 0.000 0.408 96 Q N -1.193 118.590 119.800 -0.029 0.000 2.084 96 Q HA -0.379 3.937 4.340 -0.039 0.000 0.202 96 Q C 2.800 178.775 176.000 -0.041 0.000 0.978 96 Q CA 2.891 58.672 55.803 -0.036 0.000 0.844 96 Q CB -0.818 27.900 28.738 -0.033 0.000 0.898 96 Q HN -0.073 8.224 8.270 -0.022 -0.040 0.426 97 A N -1.760 121.037 122.820 -0.039 0.000 1.969 97 A HA -0.227 4.072 4.320 -0.035 0.000 0.218 97 A C 1.630 179.187 177.584 -0.044 0.000 1.169 97 A CA 2.600 54.613 52.037 -0.039 0.000 0.635 97 A CB -0.708 18.270 19.000 -0.037 0.000 0.810 97 A HN 0.523 9.090 8.150 -0.035 -0.438 0.445 98 A N -1.191 121.594 122.820 -0.058 0.000 1.969 98 A HA -0.251 4.024 4.320 -0.077 0.000 0.218 98 A C 1.729 179.294 177.584 -0.032 0.000 1.169 98 A CA 2.517 54.514 52.037 -0.067 0.000 0.635 98 A CB -0.762 18.178 19.000 -0.100 0.000 0.810 98 A HN -0.512 7.496 8.150 -0.061 0.106 0.445 99 L N -3.497 117.711 121.223 -0.025 0.000 2.083 99 L HA -0.427 3.921 4.340 0.013 0.000 0.209 99 L C 2.178 179.065 176.870 0.028 0.000 1.083 99 L CA 3.152 57.989 54.840 -0.005 0.000 0.752 99 L CB -0.436 41.600 42.059 -0.037 0.000 0.899 99 L HN -0.329 7.756 8.230 -0.036 0.122 0.433 100 E N -1.517 118.685 120.200 0.004 0.000 2.158 100 E HA -0.290 4.098 4.350 0.062 0.000 0.191 100 E C 2.418 179.071 176.600 0.088 0.000 0.982 100 E CA 2.529 58.955 56.400 0.042 0.000 0.823 100 E CB -0.402 29.296 29.700 -0.003 0.000 0.766 100 E HN -0.801 7.436 8.360 -0.021 0.110 0.468 101 L N 1.348 122.592 121.223 0.035 0.000 1.989 101 L HA -0.239 4.112 4.340 0.017 0.000 0.211 101 L C 1.953 178.844 176.870 0.035 0.000 1.071 101 L CA 3.204 58.054 54.840 0.017 0.000 0.749 101 L CB -0.278 41.766 42.059 -0.026 0.000 0.890 101 L HN -0.357 7.760 8.230 0.008 0.118 0.431 102 I N -1.919 118.678 120.570 0.045 0.000 2.252 102 I HA -0.524 3.653 4.170 0.012 0.000 0.245 102 I C 2.441 178.603 176.117 0.076 0.000 1.102 102 I CA 3.641 64.968 61.300 0.044 0.000 1.385 102 I CB -0.152 37.873 38.000 0.042 0.000 1.064 102 I HN -0.384 7.849 8.210 0.038 0.000 0.414 103 F N 0.726 120.661 119.950 -0.024 0.000 2.202 103 F HA -0.392 4.125 4.527 -0.017 0.000 0.301 103 F C 0.899 176.688 175.800 -0.018 0.000 1.082 103 F CA 2.797 60.786 58.000 -0.019 0.000 1.313 103 F CB 0.402 39.392 39.000 -0.018 0.000 1.024 103 F HN -0.488 7.965 8.300 0.256 0.000 0.495 104 A N -4.624 118.261 122.820 0.109 0.000 2.147 104 A HA 0.145 4.462 4.320 -0.005 0.000 0.211 104 A C 0.277 177.848 177.584 -0.022 0.000 1.160 104 A CA 0.227 52.283 52.037 0.032 0.000 0.781 104 A CB 0.922 19.963 19.000 0.069 0.000 0.842 104 A HN -0.306 7.921 8.150 0.157 0.017 0.475 105 G N -1.229 107.559 108.800 -0.019 0.000 2.204 105 G HA2 -0.278 3.664 3.960 -0.030 0.000 0.244 105 G HA3 -0.278 3.655 3.960 -0.044 0.000 0.244 105 G C -0.353 174.536 174.900 -0.018 0.000 1.062 105 G CA 0.015 45.097 45.100 -0.030 0.000 0.798 105 G HN -0.447 7.685 8.290 0.004 0.161 0.496 106 G N -1.566 107.229 108.800 -0.009 0.000 2.295 106 G HA2 -0.291 3.659 3.960 -0.017 0.000 0.195 106 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.195 106 G C -2.532 172.365 174.900 -0.005 0.000 1.269 106 G CA -0.320 44.773 45.100 -0.012 0.000 1.170 106 G HN -0.000 8.289 8.290 -0.001 0.000 0.511 107 A N 1.009 123.825 122.820 -0.007 0.000 2.294 107 A HA 0.479 4.799 4.320 -0.001 0.000 0.316 107 A C -1.656 175.928 177.584 -0.000 0.000 1.359 107 A CA -3.190 48.845 52.037 -0.003 0.000 0.956 107 A CB -0.315 18.682 19.000 -0.006 0.000 1.155 107 A HN 0.182 8.327 8.150 -0.009 0.000 0.544 108 P HA 0.000 4.421 4.420 0.002 0.000 0.216 108 P CA 0.000 63.103 63.100 0.005 0.000 0.800 108 P CB 0.000 31.708 31.700 0.013 0.000 0.726