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 2x7a_1_G DATA FIRST_RESID 88 DATA SEQUENCE AATCNHTVXA LXASLDAEKA QGQKKVEELE GEITTLNHKL QDASAEVERL DATA SEQUENCE RREN 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 88 A HA 0.000 nan 4.320 nan 0.000 0.244 88 A C 0.000 177.603 177.584 0.031 0.000 1.274 88 A CA 0.000 52.049 52.037 0.020 0.000 0.836 88 A CB 0.000 19.007 19.000 0.012 0.000 0.831 89 A N -0.077 122.775 122.820 0.052 0.000 1.972 89 A HA -0.013 4.307 4.320 0.000 0.000 0.219 89 A C 2.126 179.819 177.584 0.182 0.000 1.169 89 A CA 2.807 54.906 52.037 0.102 0.000 0.635 89 A CB -0.768 18.324 19.000 0.153 0.000 0.810 89 A HN 0.697 nan 8.150 nan 0.000 0.446 90 T N -0.915 113.713 114.554 0.124 0.000 2.684 90 T HA -0.242 4.108 4.350 0.000 0.000 0.267 90 T C 1.983 176.742 174.700 0.097 0.000 1.036 90 T CA 1.549 63.716 62.100 0.112 0.000 1.148 90 T CB -0.926 67.973 68.868 0.051 0.000 0.863 90 T HN 0.657 nan 8.240 nan 0.000 0.436 91 C N 2.332 121.666 119.300 0.057 0.000 2.413 91 C HA -0.124 4.336 4.460 0.000 0.000 0.276 91 C C 2.678 177.683 174.990 0.026 0.000 1.236 91 C CA 0.883 59.922 59.018 0.035 0.000 1.735 91 C CB -1.544 26.208 27.740 0.019 0.000 2.031 91 C HN 0.493 nan 8.230 nan 0.000 0.474 92 N N 0.146 118.848 118.700 0.003 0.000 2.061 92 N HA -0.164 4.576 4.740 0.000 0.000 0.193 92 N C 1.352 176.815 175.510 -0.079 0.000 1.030 92 N CA 2.011 55.025 53.050 -0.061 0.000 0.856 92 N CB -0.870 37.542 38.487 -0.125 0.000 1.023 92 N HN 0.725 nan 8.380 nan 0.000 0.424 93 H N -0.159 118.911 119.070 -0.000 0.000 2.389 93 H HA 0.011 4.567 4.556 0.000 0.000 0.299 93 H C 1.957 177.285 175.328 -0.000 0.000 1.081 93 H CA 1.749 57.797 56.048 -0.000 0.000 1.345 93 H CB -0.065 29.697 29.762 -0.000 0.000 1.393 93 H HN 0.189 nan 8.280 nan 0.000 0.520 94 T N 0.333 114.953 114.554 0.111 0.000 2.737 94 T HA -0.069 4.281 4.350 0.000 0.000 0.265 94 T C 1.313 176.034 174.700 0.035 0.000 1.038 94 T CA 0.645 62.782 62.100 0.062 0.000 1.144 94 T CB -0.282 68.612 68.868 0.044 0.000 0.866 94 T HN -0.015 nan 8.240 nan 0.000 0.434 101 S N 0.181 115.885 115.700 0.007 0.000 2.359 101 S HA -0.194 4.276 4.470 0.000 0.000 0.223 101 S C 1.860 176.463 174.600 0.004 0.000 1.039 101 S CA 1.982 60.186 58.200 0.006 0.000 1.042 101 S CB -0.398 62.806 63.200 0.007 0.000 0.915 101 S HN 0.675 nan 8.310 nan 0.000 0.439 102 L N 2.043 123.268 121.223 0.004 0.000 2.127 102 L HA -0.128 4.212 4.340 0.000 0.000 0.211 102 L C 1.598 178.470 176.870 0.002 0.000 1.089 102 L CA 1.788 56.630 54.840 0.003 0.000 0.757 102 L CB -0.743 41.318 42.059 0.002 0.000 0.899 102 L HN 0.142 nan 8.230 nan 0.000 0.434 103 D N -0.332 120.070 120.400 0.002 0.000 2.097 103 D HA -0.142 4.498 4.640 0.000 0.000 0.195 103 D C 2.190 178.491 176.300 0.002 0.000 0.989 103 D CA 1.559 55.560 54.000 0.002 0.000 0.827 103 D CB -0.140 40.661 40.800 0.002 0.000 0.966 103 D HN 0.470 nan 8.370 nan 0.000 0.456 104 A N 0.770 123.592 122.820 0.003 0.000 1.898 104 A HA -0.190 4.130 4.320 0.000 0.000 0.216 104 A C 2.126 179.711 177.584 0.002 0.000 1.181 104 A CA 1.696 53.735 52.037 0.003 0.000 0.620 104 A CB -0.450 18.552 19.000 0.003 0.000 0.819 104 A HN 0.084 nan 8.150 nan 0.000 0.442 105 E N 0.523 120.724 120.200 0.002 0.000 2.038 105 E HA -0.174 4.176 4.350 0.000 0.000 0.195 105 E C 1.985 178.585 176.600 0.001 0.000 1.000 105 E CA 1.813 58.214 56.400 0.001 0.000 0.803 105 E CB -0.215 29.486 29.700 0.002 0.000 0.750 105 E HN 0.594 nan 8.360 nan 0.000 0.448 106 K N -0.184 120.217 120.400 0.001 0.000 2.026 106 K HA -0.115 4.205 4.320 0.000 0.000 0.208 106 K C 2.177 178.777 176.600 0.000 0.000 1.048 106 K CA 1.138 57.425 56.287 0.000 0.000 0.929 106 K CB -0.294 32.206 32.500 0.000 0.000 0.713 106 K HN 0.184 nan 8.250 nan 0.000 0.439 107 A N 2.185 125.005 122.820 0.001 0.000 1.865 107 A HA -0.290 4.030 4.320 0.000 0.000 0.217 107 A C 2.241 179.826 177.584 0.000 0.000 1.191 107 A CA 2.133 54.170 52.037 0.001 0.000 0.623 107 A CB -0.709 18.292 19.000 0.001 0.000 0.826 107 A HN 0.526 nan 8.150 nan 0.000 0.444 108 Q N -0.745 119.055 119.800 0.000 0.000 2.123 108 Q HA 0.120 4.460 4.340 0.000 0.000 0.199 108 Q C 1.917 177.917 176.000 -0.000 0.000 0.966 108 Q CA 1.728 57.531 55.803 0.000 0.000 0.845 108 Q CB -1.120 27.619 28.738 0.000 0.000 0.907 108 Q HN 0.372 nan 8.270 nan 0.000 0.439 109 G N 1.581 110.381 108.800 -0.000 0.000 2.513 109 G HA2 -0.407 3.553 3.960 0.000 0.000 0.219 109 G HA3 -0.407 3.553 3.960 0.000 0.000 0.219 109 G C 1.512 176.411 174.900 -0.001 0.000 1.160 109 G CA 1.220 46.319 45.100 -0.001 0.000 0.767 109 G HN 0.708 nan 8.290 nan 0.000 0.571 110 Q N -0.203 119.597 119.800 -0.001 0.000 2.331 110 Q HA 0.204 4.544 4.340 0.000 0.000 0.203 110 Q C 2.263 178.262 176.000 -0.002 0.000 0.944 110 Q CA 1.119 56.921 55.803 -0.002 0.000 0.892 110 Q CB -0.170 28.568 28.738 -0.001 0.000 0.983 110 Q HN 0.471 nan 8.270 nan 0.000 0.482 111 K N 0.796 121.196 120.400 -0.001 0.000 2.057 111 K HA -0.187 4.133 4.320 0.000 0.000 0.206 111 K C 2.004 178.603 176.600 -0.002 0.000 1.050 111 K CA 1.418 57.704 56.287 -0.001 0.000 0.935 111 K CB 0.136 32.635 32.500 -0.001 0.000 0.715 111 K HN 0.009 nan 8.250 nan 0.000 0.439 112 K N 0.637 121.036 120.400 -0.002 0.000 2.026 112 K HA -0.072 4.248 4.320 0.000 0.000 0.208 112 K C 1.787 178.384 176.600 -0.004 0.000 1.048 112 K CA 1.378 57.663 56.287 -0.003 0.000 0.929 112 K CB -0.485 32.014 32.500 -0.003 0.000 0.713 112 K HN -0.004 nan 8.250 nan 0.000 0.439 113 V N 1.036 120.948 119.914 -0.004 0.000 2.490 113 V HA -0.221 3.899 4.120 0.000 0.000 0.250 113 V C 2.091 178.181 176.094 -0.007 0.000 1.061 113 V CA 2.024 64.321 62.300 -0.006 0.000 1.064 113 V CB -0.419 31.401 31.823 -0.005 0.000 0.670 113 V HN 0.402 nan 8.190 nan 0.000 0.461 114 E N -0.212 119.985 120.200 -0.005 0.000 2.046 114 E HA -0.199 4.151 4.350 0.000 0.000 0.190 114 E C 2.283 178.878 176.600 -0.007 0.000 0.982 114 E CA 1.297 57.694 56.400 -0.006 0.000 0.800 114 E CB -0.098 29.600 29.700 -0.003 0.000 0.756 114 E HN 0.665 nan 8.360 nan 0.000 0.449 115 E N 0.249 120.446 120.200 -0.006 0.000 2.097 115 E HA -0.229 4.121 4.350 0.000 0.000 0.196 115 E C 1.965 178.559 176.600 -0.010 0.000 1.000 115 E CA 0.816 57.212 56.400 -0.006 0.000 0.804 115 E CB -0.014 29.683 29.700 -0.005 0.000 0.740 115 E HN 0.106 nan 8.360 nan 0.000 0.454 116 L N 1.198 122.415 121.223 -0.010 0.000 2.056 116 L HA -0.145 4.195 4.340 0.000 0.000 0.207 116 L C 2.035 178.894 176.870 -0.018 0.000 1.078 116 L CA 1.663 56.495 54.840 -0.013 0.000 0.749 116 L CB -0.594 41.459 42.059 -0.011 0.000 0.901 116 L HN 0.090 nan 8.230 nan 0.000 0.433 117 E N -1.110 119.080 120.200 -0.018 0.000 2.150 117 E HA -0.153 4.197 4.350 0.000 0.000 0.193 117 E C 2.125 178.706 176.600 -0.032 0.000 0.985 117 E CA 0.813 57.199 56.400 -0.023 0.000 0.814 117 E CB -0.293 29.397 29.700 -0.018 0.000 0.752 117 E HN 0.573 nan 8.360 nan 0.000 0.466 118 G N 1.389 110.174 108.800 -0.025 0.000 2.480 118 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 118 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 118 G C 1.266 176.142 174.900 -0.039 0.000 1.200 118 G CA 0.856 45.939 45.100 -0.027 0.000 0.782 118 G HN 0.228 nan 8.290 nan 0.000 0.554 119 E N -0.076 120.106 120.200 -0.030 0.000 2.147 119 E HA -0.148 4.202 4.350 0.000 0.000 0.199 119 E C 2.491 179.062 176.600 -0.049 0.000 1.005 119 E CA 0.786 57.167 56.400 -0.032 0.000 0.810 119 E CB -0.178 29.509 29.700 -0.021 0.000 0.736 119 E HN 0.530 nan 8.360 nan 0.000 0.460 120 I N 0.466 121.003 120.570 -0.053 0.000 2.252 120 I HA -0.227 3.943 4.170 0.000 0.000 0.245 120 I C 2.419 178.465 176.117 -0.118 0.000 1.102 120 I CA 1.022 62.282 61.300 -0.067 0.000 1.385 120 I CB -0.303 37.667 38.000 -0.051 0.000 1.064 120 I HN 0.087 nan 8.210 nan 0.000 0.414 121 T N 0.177 114.644 114.554 -0.146 0.000 2.684 121 T HA -0.192 4.158 4.350 0.000 0.000 0.267 121 T C 1.899 176.333 174.700 -0.444 0.000 1.036 121 T CA 2.143 64.071 62.100 -0.287 0.000 1.148 121 T CB -0.343 68.398 68.868 -0.212 0.000 0.863 121 T HN 0.362 nan 8.240 nan 0.000 0.436 122 T N 2.589 117.012 114.554 -0.217 0.000 2.652 122 T HA -0.051 4.299 4.350 0.000 0.000 0.267 122 T C 1.915 176.566 174.700 -0.082 0.000 1.039 122 T CA 0.754 62.787 62.100 -0.112 0.000 1.153 122 T CB -0.409 68.442 68.868 -0.027 0.000 0.863 122 T HN 0.060 nan 8.240 nan 0.000 0.428 123 L N 2.017 123.197 121.223 -0.072 0.000 2.013 123 L HA -0.119 4.221 4.340 0.000 0.000 0.212 123 L C 2.358 179.201 176.870 -0.045 0.000 1.073 123 L CA 1.675 56.490 54.840 -0.041 0.000 0.753 123 L CB -1.668 40.370 42.059 -0.036 0.000 0.890 123 L HN 0.271 nan 8.230 nan 0.000 0.432 124 N N -0.430 118.209 118.700 -0.102 0.000 2.061 124 N HA -0.223 4.517 4.740 0.000 0.000 0.193 124 N C 1.800 177.319 175.510 0.016 0.000 1.030 124 N CA 1.597 54.601 53.050 -0.076 0.000 0.856 124 N CB -0.436 37.973 38.487 -0.130 0.000 1.023 124 N HN 0.579 nan 8.380 nan 0.000 0.424 125 H N 0.401 119.471 119.070 0.000 0.000 2.352 125 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 125 H C 1.939 177.267 175.328 0.000 0.000 1.097 125 H CA 1.129 57.177 56.048 0.000 0.000 1.311 125 H CB 0.194 29.956 29.762 0.000 0.000 1.377 125 H HN 0.223 nan 8.280 nan 0.000 0.504 126 K N 0.246 120.718 120.400 0.119 0.000 2.097 126 K HA -0.112 4.208 4.320 0.000 0.000 0.205 126 K C 2.054 178.680 176.600 0.044 0.000 1.050 126 K CA 0.781 57.107 56.287 0.065 0.000 0.938 126 K CB -0.037 32.488 32.500 0.042 0.000 0.718 126 K HN 0.077 nan 8.250 nan 0.000 0.442 127 L N 1.722 122.967 121.223 0.037 0.000 2.109 127 L HA -0.156 4.184 4.340 0.000 0.000 0.207 127 L C 2.482 179.371 176.870 0.031 0.000 1.086 127 L CA 1.592 56.447 54.840 0.025 0.000 0.760 127 L CB -0.440 41.627 42.059 0.015 0.000 0.910 127 L HN 0.187 nan 8.230 nan 0.000 0.437 128 Q N -0.665 119.163 119.800 0.047 0.000 2.112 128 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 128 Q C 1.571 177.590 176.000 0.032 0.000 0.987 128 Q CA 2.307 58.138 55.803 0.047 0.000 0.858 128 Q CB -0.068 28.716 28.738 0.077 0.000 0.905 128 Q HN 0.587 nan 8.270 nan 0.000 0.420 129 D N -0.047 120.374 120.400 0.034 0.000 2.091 129 D HA -0.093 4.547 4.640 0.000 0.000 0.199 129 D C 1.827 178.136 176.300 0.016 0.000 0.980 129 D CA 1.317 55.329 54.000 0.021 0.000 0.831 129 D CB -0.503 40.309 40.800 0.021 0.000 0.987 129 D HN 0.385 nan 8.370 nan 0.000 0.460 130 A N 0.782 123.612 122.820 0.017 0.000 1.927 130 A HA -0.232 4.088 4.320 0.000 0.000 0.220 130 A C 2.420 180.010 177.584 0.011 0.000 1.185 130 A CA 2.276 54.320 52.037 0.012 0.000 0.639 130 A CB -0.877 18.130 19.000 0.012 0.000 0.820 130 A HN 0.196 nan 8.150 nan 0.000 0.451 131 S N -1.074 114.633 115.700 0.012 0.000 2.382 131 S HA -0.021 4.449 4.470 0.000 0.000 0.228 131 S C 2.175 176.780 174.600 0.009 0.000 1.027 131 S CA 1.393 59.599 58.200 0.010 0.000 0.991 131 S CB -0.390 62.817 63.200 0.012 0.000 0.823 131 S HN 0.805 nan 8.310 nan 0.000 0.469 132 A N 0.996 123.821 122.820 0.009 0.000 1.854 132 A HA -0.046 4.274 4.320 0.000 0.000 0.214 132 A C 1.916 179.503 177.584 0.005 0.000 1.192 132 A CA 1.810 53.851 52.037 0.006 0.000 0.611 132 A CB -0.911 18.092 19.000 0.006 0.000 0.832 132 A HN 0.579 nan 8.150 nan 0.000 0.442 133 E N -0.097 120.106 120.200 0.005 0.000 2.130 133 E HA -0.164 4.186 4.350 0.000 0.000 0.196 133 E C 1.712 178.314 176.600 0.003 0.000 0.998 133 E CA 1.619 58.022 56.400 0.004 0.000 0.806 133 E CB -0.388 29.315 29.700 0.004 0.000 0.738 133 E HN 0.217 nan 8.360 nan 0.000 0.459 134 V N 1.565 121.482 119.914 0.004 0.000 2.255 134 V HA -0.327 3.793 4.120 0.000 0.000 0.247 134 V C 2.345 178.441 176.094 0.003 0.000 1.051 134 V CA 2.498 64.800 62.300 0.004 0.000 1.018 134 V CB -0.771 31.055 31.823 0.004 0.000 0.641 134 V HN 0.604 nan 8.190 nan 0.000 0.445 135 E N 0.855 121.057 120.200 0.003 0.000 2.204 135 E HA -0.298 4.052 4.350 0.000 0.000 0.195 135 E C 2.227 178.828 176.600 0.002 0.000 0.990 135 E CA 1.575 57.977 56.400 0.003 0.000 0.821 135 E CB -0.460 29.242 29.700 0.003 0.000 0.750 135 E HN 0.643 nan 8.360 nan 0.000 0.477 136 R N 1.009 121.510 120.500 0.002 0.000 2.153 136 R HA 0.017 4.357 4.340 0.000 0.000 0.218 136 R C 2.051 178.352 176.300 0.001 0.000 1.072 136 R CA 0.684 56.785 56.100 0.001 0.000 0.990 136 R CB -0.044 30.257 30.300 0.001 0.000 0.889 136 R HN 0.265 nan 8.270 nan 0.000 0.452 137 L N -0.012 121.212 121.223 0.001 0.000 2.249 137 L HA 0.100 4.440 4.340 0.000 0.000 0.207 137 L C 2.360 179.231 176.870 0.001 0.000 1.090 137 L CA 0.638 55.479 54.840 0.001 0.000 0.802 137 L CB -0.217 41.843 42.059 0.002 0.000 0.947 137 L HN 0.185 nan 8.230 nan 0.000 0.453 138 R N 0.064 120.565 120.500 0.001 0.000 2.193 138 R HA -0.129 4.211 4.340 0.000 0.000 0.229 138 R C 2.117 178.417 176.300 0.001 0.000 1.110 138 R CA 0.985 57.085 56.100 0.001 0.000 0.988 138 R CB -0.056 30.245 30.300 0.002 0.000 0.871 138 R HN 0.275 nan 8.270 nan 0.000 0.458 139 R N 0.329 120.830 120.500 0.001 0.000 2.223 139 R HA 0.037 4.377 4.340 0.000 0.000 0.198 139 R C 0.237 176.537 176.300 0.000 0.000 0.984 139 R CA 0.315 56.416 56.100 0.001 0.000 1.018 139 R CB 0.362 30.662 30.300 0.000 0.000 0.945 139 R HN 0.143 nan 8.270 nan 0.000 0.479 140 E N 1.355 121.555 120.200 0.000 0.000 1.774 140 E HA 0.145 4.495 4.350 0.000 0.000 0.265 140 E C -0.256 176.344 176.600 0.001 0.000 1.207 140 E CA 0.077 56.477 56.400 0.000 0.000 1.054 140 E CB -0.300 29.401 29.700 0.000 0.000 1.074 140 E HN 0.441 nan 8.360 nan 0.000 0.433 141 N N 0.000 118.700 118.700 0.001 0.000 1.763 141 N HA 0.000 4.740 4.740 0.000 0.000 0.220 141 N CA 0.000 53.050 53.050 0.001 0.000 0.885 141 N CB 0.000 38.487 38.487 0.001 0.000 1.341 141 N HN 0.000 nan 8.380 nan 0.000 0.667