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 1t9p_1_B DATA FIRST_RESID 101 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGAPKDQFE DATA SEQUENCE EVEE 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.354 176.300 0.090 0.000 1.140 101 M CA 0.000 55.350 55.300 0.083 0.000 0.988 101 M CB 0.000 32.650 32.600 0.083 0.000 1.302 102 K N 2.270 122.755 120.400 0.142 0.000 2.095 102 K HA 0.584 4.904 4.320 -0.001 0.000 0.252 102 K C -0.917 175.785 176.600 0.170 0.000 0.977 102 K CA -0.272 56.071 56.287 0.094 0.000 0.900 102 K CB 1.148 33.655 32.500 0.011 0.000 1.060 102 K HN 0.494 nan 8.250 nan 0.000 0.449 103 K N 1.959 122.392 120.400 0.055 0.000 2.270 103 K HA 0.176 4.496 4.320 -0.001 0.000 0.276 103 K C -0.800 175.827 176.600 0.045 0.000 1.023 103 K CA -0.178 56.160 56.287 0.084 0.000 0.955 103 K CB 0.443 32.937 32.500 -0.010 0.000 0.975 103 K HN 0.363 nan 8.250 nan 0.000 0.471 104 Y N 0.006 120.321 120.300 0.025 0.000 2.429 104 Y HA 0.256 4.805 4.550 -0.000 0.000 0.342 104 Y C 0.473 176.461 175.900 0.146 0.000 1.004 104 Y CA -0.633 57.441 58.100 -0.042 0.000 1.075 104 Y CB 2.374 40.539 38.460 -0.493 0.000 1.214 104 Y HN 0.479 nan 8.280 nan 0.000 0.455 105 T N 1.714 116.376 114.554 0.180 0.000 2.885 105 T HA 0.289 4.639 4.350 -0.001 0.000 0.285 105 T C -0.888 173.727 174.700 -0.141 0.000 1.019 105 T CA -0.537 61.617 62.100 0.090 0.000 1.010 105 T CB 0.462 69.320 68.868 -0.016 0.000 1.022 105 T HN 0.849 nan 8.240 nan 0.000 0.466 106 C N 5.157 124.208 119.300 -0.414 0.000 2.555 106 C HA 0.386 4.845 4.460 -0.001 0.000 0.385 106 C C 2.235 177.026 174.990 -0.332 0.000 1.296 106 C CA 0.325 58.847 59.018 -0.826 0.000 1.757 106 C CB -1.120 26.235 27.740 -0.641 0.000 2.445 106 C HN 1.050 nan 8.230 nan 0.000 0.571 107 T N 2.506 116.902 114.554 -0.262 0.000 3.118 107 T HA -0.056 4.293 4.350 -0.001 0.000 0.260 107 T C 1.326 175.970 174.700 -0.093 0.000 1.139 107 T CA 1.190 63.217 62.100 -0.122 0.000 1.085 107 T CB -0.143 68.685 68.868 -0.067 0.000 0.934 107 T HN 0.578 nan 8.240 nan 0.000 0.518 108 V N 1.030 120.875 119.914 -0.115 0.000 2.500 108 V HA 0.025 4.144 4.120 -0.001 0.000 0.243 108 V C 2.781 178.844 176.094 -0.051 0.000 1.039 108 V CA 1.239 63.498 62.300 -0.069 0.000 1.053 108 V CB 0.057 31.842 31.823 -0.064 0.000 0.695 108 V HN 0.925 nan 8.190 nan 0.000 0.463 109 C N -1.875 117.393 119.300 -0.054 0.000 3.882 109 C HA 0.692 5.152 4.460 -0.001 0.000 0.340 109 C C 1.794 176.792 174.990 0.013 0.000 1.563 109 C CA 0.166 59.177 59.018 -0.011 0.000 1.870 109 C CB 0.450 28.193 27.740 0.004 0.000 2.795 109 C HN 0.839 nan 8.230 nan 0.000 0.692 110 G N 0.399 109.195 108.800 -0.006 0.000 2.175 110 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.244 110 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.244 110 G C -0.073 174.866 174.900 0.066 0.000 0.982 110 G CA 0.273 45.377 45.100 0.008 0.000 0.641 110 G HN 1.184 nan 8.290 nan 0.000 0.527 111 Y N 1.651 121.954 120.300 0.005 0.000 2.904 111 Y HA 0.350 4.899 4.550 -0.001 0.000 0.336 111 Y C 0.668 176.676 175.900 0.180 0.000 1.263 111 Y CA 0.364 58.526 58.100 0.103 0.000 1.547 111 Y CB 0.243 38.800 38.460 0.162 0.000 1.272 111 Y HN 0.237 nan 8.280 nan 0.000 0.596 112 I N 8.436 128.644 120.570 -0.604 0.000 2.330 112 I HA 0.059 4.229 4.170 -0.001 0.000 0.289 112 I C -1.001 174.770 176.117 -0.576 0.000 1.001 112 I CA -0.895 60.182 61.300 -0.371 0.000 1.193 112 I CB 0.682 38.558 38.000 -0.206 0.000 1.345 112 I HN 0.618 nan 8.210 nan 0.000 0.461 113 Y N 7.897 128.152 120.300 -0.075 0.000 2.480 113 Y HA 0.191 4.741 4.550 -0.001 0.000 0.341 113 Y C 0.007 175.948 175.900 0.069 0.000 1.031 113 Y CA -0.099 58.080 58.100 0.131 0.000 1.295 113 Y CB 0.355 39.035 38.460 0.367 0.000 1.162 113 Y HN 0.491 nan 8.280 nan 0.000 0.523 114 N N 8.797 127.090 118.700 -0.677 0.000 2.476 114 N HA 0.322 5.062 4.740 -0.001 0.000 0.257 114 N C -2.344 172.757 175.510 -0.681 0.000 0.970 114 N CA -2.618 50.148 53.050 -0.473 0.000 0.938 114 N CB 1.928 40.259 38.487 -0.260 0.000 1.144 114 N HN 0.326 nan 8.380 nan 0.000 0.500 115 P HA -0.048 nan 4.420 nan 0.000 0.221 115 P C 0.630 177.846 177.300 -0.140 0.000 1.150 115 P CA 1.005 63.961 63.100 -0.241 0.000 0.800 115 P CB 0.562 32.288 31.700 0.045 0.000 0.787 116 E N -0.169 119.956 120.200 -0.124 0.000 2.171 116 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 116 E C 1.031 177.581 176.600 -0.082 0.000 0.997 116 E CA 1.220 57.573 56.400 -0.079 0.000 0.810 116 E CB -0.257 29.404 29.700 -0.066 0.000 0.738 116 E HN 0.357 nan 8.360 nan 0.000 0.467 117 D N -1.161 119.159 120.400 -0.133 0.000 2.380 117 D HA 0.110 4.750 4.640 -0.001 0.000 0.212 117 D C 1.108 177.370 176.300 -0.064 0.000 1.021 117 D CA 0.882 54.830 54.000 -0.086 0.000 0.884 117 D CB 0.342 41.093 40.800 -0.082 0.000 1.001 117 D HN 0.190 nan 8.370 nan 0.000 0.506 118 G N 1.451 110.168 108.800 -0.138 0.000 2.641 118 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.254 118 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.254 118 G C -0.540 174.461 174.900 0.169 0.000 1.315 118 G CA 0.141 45.258 45.100 0.028 0.000 0.907 118 G HN 0.280 nan 8.290 nan 0.000 0.572 119 D N 0.059 120.617 120.400 0.264 0.000 2.552 119 D HA 0.519 5.159 4.640 -0.001 0.000 0.285 119 D C -1.158 175.266 176.300 0.206 0.000 1.206 119 D CA -1.429 52.758 54.000 0.312 0.000 0.826 119 D CB 1.012 42.144 40.800 0.553 0.000 1.179 119 D HN 0.045 nan 8.370 nan 0.000 0.508 120 P HA -0.072 nan 4.420 nan 0.000 0.217 120 P C 0.481 177.835 177.300 0.090 0.000 1.150 120 P CA 1.081 64.236 63.100 0.090 0.000 0.832 120 P CB 0.286 32.026 31.700 0.066 0.000 0.787 121 D N -1.264 119.197 120.400 0.102 0.000 2.310 121 D HA -0.097 4.543 4.640 -0.001 0.000 0.212 121 D C 1.042 177.396 176.300 0.090 0.000 0.965 121 D CA 0.758 54.808 54.000 0.083 0.000 0.879 121 D CB -0.652 40.196 40.800 0.079 0.000 0.921 121 D HN 0.210 nan 8.370 nan 0.000 0.510 122 N N -0.246 118.537 118.700 0.138 0.000 2.282 122 N HA 0.185 4.925 4.740 -0.001 0.000 0.240 122 N C 0.769 176.378 175.510 0.166 0.000 1.182 122 N CA 0.395 53.540 53.050 0.158 0.000 0.874 122 N CB 1.518 40.142 38.487 0.229 0.000 1.126 122 N HN 0.233 nan 8.380 nan 0.000 0.516 123 G N 0.385 109.249 108.800 0.106 0.000 2.132 123 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.228 123 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.228 123 G C -0.261 174.653 174.900 0.024 0.000 1.000 123 G CA -0.168 44.967 45.100 0.058 0.000 0.693 123 G HN 0.171 nan 8.290 nan 0.000 0.515 124 V N 1.432 121.364 119.914 0.030 0.000 2.326 124 V HA 0.401 4.520 4.120 -0.001 0.000 0.281 124 V C 0.009 176.114 176.094 0.018 0.000 1.015 124 V CA -1.323 60.950 62.300 -0.046 0.000 0.823 124 V CB 1.221 32.934 31.823 -0.184 0.000 1.009 124 V HN 0.326 nan 8.190 nan 0.000 0.436 125 N N 6.078 124.779 118.700 0.001 0.000 2.525 125 N HA 0.346 5.086 4.740 -0.001 0.000 0.271 125 N C -2.614 172.909 175.510 0.021 0.000 1.194 125 N CA -1.695 51.364 53.050 0.015 0.000 0.964 125 N CB 0.439 38.927 38.487 0.002 0.000 1.126 125 N HN 0.300 nan 8.380 nan 0.000 0.452 126 P HA 0.002 nan 4.420 nan 0.000 0.263 126 P C 0.751 178.052 177.300 0.002 0.000 1.168 126 P CA 0.934 64.035 63.100 0.002 0.000 0.759 126 P CB 0.215 31.914 31.700 -0.001 0.000 0.782 127 G N 1.373 110.173 108.800 -0.000 0.000 2.157 127 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.239 127 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.239 127 G C 0.100 175.011 174.900 0.018 0.000 0.982 127 G CA -0.047 45.057 45.100 0.006 0.000 0.650 127 G HN 0.605 nan 8.290 nan 0.000 0.527 128 T N 1.903 116.480 114.554 0.039 0.000 2.729 128 T HA 0.407 4.756 4.350 -0.001 0.000 0.296 128 T C 0.128 174.879 174.700 0.085 0.000 0.928 128 T CA -0.312 61.803 62.100 0.025 0.000 1.045 128 T CB 1.548 70.401 68.868 -0.026 0.000 0.902 128 T HN 0.268 nan 8.240 nan 0.000 0.500 129 D N 1.487 121.907 120.400 0.033 0.000 2.472 129 D HA -0.042 4.598 4.640 -0.001 0.000 0.237 129 D C 0.873 177.146 176.300 -0.046 0.000 1.141 129 D CA 0.057 54.091 54.000 0.057 0.000 0.875 129 D CB 0.507 41.319 40.800 0.020 0.000 1.192 129 D HN 0.437 nan 8.370 nan 0.000 0.450 130 F N 3.371 123.187 119.950 -0.223 0.000 2.120 130 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 130 F C 2.317 177.798 175.800 -0.531 0.000 1.095 130 F CA 1.749 59.368 58.000 -0.634 0.000 1.249 130 F CB 0.032 38.369 39.000 -1.105 0.000 0.995 130 F HN 0.468 nan 8.300 nan 0.000 0.480 131 K N -1.102 119.150 120.400 -0.247 0.000 2.362 131 K HA -0.128 4.191 4.320 -0.001 0.000 0.200 131 K C 0.797 177.232 176.600 -0.275 0.000 1.046 131 K CA 1.718 57.864 56.287 -0.235 0.000 0.952 131 K CB -0.329 32.134 32.500 -0.062 0.000 0.753 131 K HN 0.199 nan 8.250 nan 0.000 0.466 132 D N 0.896 121.130 120.400 -0.277 0.000 2.369 132 D HA 0.176 4.816 4.640 -0.001 0.000 0.211 132 D C 0.370 176.476 176.300 -0.323 0.000 1.077 132 D CA -0.079 53.781 54.000 -0.234 0.000 0.842 132 D CB 0.165 40.876 40.800 -0.149 0.000 0.947 132 D HN 0.205 nan 8.370 nan 0.000 0.509 133 I N 2.727 122.977 120.570 -0.534 0.000 2.710 133 I HA -0.005 4.164 4.170 -0.001 0.000 0.286 133 I C -1.939 173.927 176.117 -0.419 0.000 1.181 133 I CA -1.356 59.569 61.300 -0.625 0.000 1.430 133 I CB 0.198 37.514 38.000 -1.141 0.000 1.367 133 I HN -0.300 nan 8.210 nan 0.000 0.577 134 P HA -0.018 nan 4.420 nan 0.000 0.265 134 P C -0.255 176.977 177.300 -0.113 0.000 1.193 134 P CA 0.059 63.071 63.100 -0.148 0.000 0.765 134 P CB 0.468 32.120 31.700 -0.080 0.000 0.823 135 D N 1.138 121.482 120.400 -0.094 0.000 2.363 135 D HA -0.086 4.554 4.640 -0.001 0.000 0.226 135 D C 0.847 177.135 176.300 -0.019 0.000 1.020 135 D CA 0.815 54.768 54.000 -0.078 0.000 0.892 135 D CB -0.144 40.613 40.800 -0.071 0.000 0.900 135 D HN 0.492 nan 8.370 nan 0.000 0.531 136 D N -1.185 119.216 120.400 0.001 0.000 2.349 136 D HA -0.087 4.553 4.640 -0.001 0.000 0.214 136 D C 0.569 176.894 176.300 0.042 0.000 1.063 136 D CA -0.597 53.410 54.000 0.012 0.000 0.847 136 D CB -0.796 40.004 40.800 -0.001 0.000 0.933 136 D HN 0.139 nan 8.370 nan 0.000 0.513 137 W N 2.261 123.478 121.300 -0.140 0.000 2.193 137 W HA 0.320 4.980 4.660 -0.000 0.000 0.338 137 W C -0.128 176.317 176.519 -0.123 0.000 1.310 137 W CA -0.128 57.129 57.345 -0.148 0.000 1.243 137 W CB 0.746 30.068 29.460 -0.230 0.000 1.165 137 W HN -0.080 nan 8.180 nan 0.000 0.566 138 V N 4.210 123.596 119.914 -0.879 0.000 3.102 138 V HA 0.442 4.562 4.120 -0.001 0.000 0.312 138 V C -0.225 175.035 176.094 -1.390 0.000 1.135 138 V CA -1.919 59.873 62.300 -0.846 0.000 1.022 138 V CB 0.612 32.208 31.823 -0.379 0.000 1.056 138 V HN 0.836 nan 8.190 nan 0.000 0.436 139 C N 4.669 123.554 119.300 -0.692 0.000 2.523 139 C HA 0.267 4.727 4.460 -0.001 0.000 0.406 139 C C -0.185 174.489 174.990 -0.527 0.000 1.449 139 C CA 0.187 58.928 59.018 -0.460 0.000 1.588 139 C CB 0.128 27.857 27.740 -0.019 0.000 2.514 139 C HN 0.908 nan 8.230 nan 0.000 0.606 140 P HA -0.082 nan 4.420 nan 0.000 0.223 140 P C 1.245 178.392 177.300 -0.254 0.000 1.151 140 P CA 1.520 64.397 63.100 -0.371 0.000 0.787 140 P CB 0.035 31.567 31.700 -0.279 0.000 0.788 141 L N -0.708 120.357 121.223 -0.262 0.000 2.221 141 L HA 0.062 4.402 4.340 -0.001 0.000 0.202 141 L C 2.538 179.354 176.870 -0.090 0.000 1.074 141 L CA 1.375 56.147 54.840 -0.113 0.000 0.795 141 L CB -0.656 41.384 42.059 -0.031 0.000 0.960 141 L HN 0.105 nan 8.230 nan 0.000 0.458 142 C N -2.436 116.802 119.300 -0.102 0.000 3.392 142 C HA 0.612 5.071 4.460 -0.001 0.000 0.301 142 C C 1.566 176.505 174.990 -0.086 0.000 1.354 142 C CA -0.043 58.931 59.018 -0.073 0.000 1.732 142 C CB 0.068 27.778 27.740 -0.051 0.000 2.269 142 C HN 0.699 nan 8.230 nan 0.000 0.673 143 G N 1.170 109.892 108.800 -0.130 0.000 2.176 143 G HA2 0.104 4.064 3.960 -0.001 0.000 0.253 143 G HA3 0.104 4.064 3.960 -0.001 0.000 0.253 143 G C 0.274 175.115 174.900 -0.098 0.000 0.979 143 G CA 0.260 45.281 45.100 -0.132 0.000 0.641 143 G HN 1.641 nan 8.290 nan 0.000 0.530 144 A N 1.186 123.973 122.820 -0.054 0.000 2.488 144 A HA 0.652 4.971 4.320 -0.001 0.000 0.249 144 A C -1.059 176.581 177.584 0.093 0.000 1.083 144 A CA -0.451 51.601 52.037 0.024 0.000 0.768 144 A CB 0.299 19.319 19.000 0.033 0.000 1.017 144 A HN 0.226 nan 8.150 nan 0.000 0.496 145 P HA 0.093 nan 4.420 nan 0.000 0.271 145 P C 0.432 177.921 177.300 0.315 0.000 1.244 145 P CA -0.188 62.988 63.100 0.127 0.000 0.793 145 P CB 0.483 32.233 31.700 0.083 0.000 0.984 146 K N 0.581 121.141 120.400 0.267 0.000 2.209 146 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 146 K C 1.256 178.159 176.600 0.506 0.000 1.048 146 K CA 1.690 58.207 56.287 0.383 0.000 0.940 146 K CB -0.431 32.089 32.500 0.032 0.000 0.729 146 K HN 0.598 nan 8.250 nan 0.000 0.451 147 D N 0.415 121.003 120.400 0.314 0.000 2.371 147 D HA -0.156 4.484 4.640 -0.001 0.000 0.221 147 D C 1.225 177.685 176.300 0.267 0.000 0.986 147 D CA 0.820 54.980 54.000 0.266 0.000 0.899 147 D CB -0.001 40.895 40.800 0.159 0.000 0.902 147 D HN 0.058 nan 8.370 nan 0.000 0.530 148 Q N -0.688 119.300 119.800 0.313 0.000 2.403 148 Q HA 0.132 4.471 4.340 -0.001 0.000 0.203 148 Q C -0.252 175.833 176.000 0.143 0.000 0.932 148 Q CA 0.030 55.939 55.803 0.177 0.000 0.945 148 Q CB -0.015 28.774 28.738 0.085 0.000 1.045 148 Q HN 0.324 nan 8.270 nan 0.000 0.511 149 F N 1.646 121.725 119.950 0.214 0.000 2.377 149 F HA 0.237 4.764 4.527 -0.000 0.000 0.328 149 F C 0.848 176.724 175.800 0.127 0.000 1.094 149 F CA -0.745 57.364 58.000 0.182 0.000 1.093 149 F CB 1.037 40.152 39.000 0.191 0.000 1.214 149 F HN -0.074 nan 8.300 nan 0.000 0.518 150 E N 0.373 120.692 120.200 0.198 0.000 2.433 150 E HA 0.333 4.682 4.350 -0.001 0.000 0.278 150 E C -1.638 174.821 176.600 -0.234 0.000 0.976 150 E CA -1.111 55.332 56.400 0.072 0.000 0.793 150 E CB 1.619 31.328 29.700 0.016 0.000 1.311 150 E HN 0.462 nan 8.360 nan 0.000 0.460 151 E N 1.209 121.070 120.200 -0.565 0.000 2.392 151 E HA 0.178 4.528 4.350 -0.001 0.000 0.264 151 E C 0.038 176.369 176.600 -0.448 0.000 1.024 151 E CA -0.512 55.282 56.400 -1.010 0.000 0.903 151 E CB 1.010 30.199 29.700 -0.852 0.000 0.963 151 E HN 0.288 nan 8.360 nan 0.000 0.432 152 V N 2.894 122.591 119.914 -0.361 0.000 2.583 152 V HA -0.027 4.092 4.120 -0.001 0.000 0.287 152 V C 1.148 177.153 176.094 -0.148 0.000 1.051 152 V CA 0.159 62.349 62.300 -0.185 0.000 1.010 152 V CB 0.346 32.095 31.823 -0.123 0.000 0.988 152 V HN 0.952 nan 8.190 nan 0.000 0.478 153 E N 2.521 122.659 120.200 -0.103 0.000 2.389 153 E HA -0.211 4.138 4.350 -0.001 0.000 0.243 153 E C 0.055 176.607 176.600 -0.080 0.000 1.154 153 E CA 1.185 57.539 56.400 -0.077 0.000 0.723 153 E CB -0.451 29.212 29.700 -0.062 0.000 1.261 153 E HN 1.010 nan 8.360 nan 0.000 0.390 154 E N 0.000 120.143 120.200 -0.095 0.000 2.725 154 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 154 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 154 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440