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 2eyd_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.364 4.350 0.023 0.000 0.228 1 T C 0.000 174.706 174.700 0.011 0.000 1.109 1 T CA 0.000 62.110 62.100 0.016 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 T N 8.234 122.803 114.554 0.025 0.000 2.762 2 T HA 0.448 4.944 4.350 -0.014 -0.155 0.303 2 T C -0.633 174.059 174.700 -0.014 0.000 0.977 2 T CA 0.379 62.489 62.100 0.017 0.000 0.961 2 T CB 0.432 69.360 68.868 0.099 0.000 0.944 2 T HN 0.247 8.510 8.240 0.038 0.000 0.481 3 c N 6.165 124.720 118.600 -0.076 0.000 2.771 3 c HA 0.346 4.903 4.570 -0.022 0.000 0.333 3 c C -1.947 172.053 174.090 -0.151 0.000 1.267 3 c CA -0.910 55.381 56.329 -0.063 0.000 1.721 3 c CB 3.962 46.463 42.510 -0.015 0.000 2.222 3 c HN 0.944 9.110 8.230 -0.106 0.000 0.485 4 c N -0.059 118.490 118.600 -0.084 0.000 3.113 4 c HA 0.429 4.898 4.570 -0.169 0.000 0.376 4 c C -2.538 171.556 174.090 0.007 0.000 1.077 4 c CA -1.324 54.937 56.329 -0.113 0.000 1.253 4 c CB 3.622 46.031 42.510 -0.170 0.000 1.637 4 c HN 0.856 9.082 8.230 -0.007 0.000 0.535 5 P HA 0.227 5.020 4.420 0.294 -0.197 0.257 5 P C -2.006 175.338 177.300 0.073 0.000 1.325 5 P CA 0.408 63.592 63.100 0.140 0.000 0.850 5 P CB -0.138 31.630 31.700 0.113 0.000 1.324 6 S N -5.029 110.688 115.700 0.028 0.000 2.543 6 S HA 0.159 4.642 4.470 0.022 0.000 0.274 6 S C -0.459 174.151 174.600 0.016 0.000 1.149 6 S CA -1.579 56.632 58.200 0.018 0.000 0.866 6 S CB 2.362 65.567 63.200 0.007 0.000 1.111 6 S HN -0.832 7.404 8.310 0.012 0.082 0.457 7 I N 2.547 123.128 120.570 0.018 0.000 2.394 7 I HA -0.281 3.909 4.170 0.032 0.000 0.251 7 I C 1.322 177.455 176.117 0.028 0.000 1.136 7 I CA 3.402 64.717 61.300 0.025 0.000 1.425 7 I CB -0.523 37.489 38.000 0.020 0.000 1.079 7 I HN 0.667 8.886 8.210 0.015 0.000 0.425 8 V N 0.153 120.077 119.914 0.017 0.000 2.295 8 V HA -0.454 3.678 4.120 0.020 0.000 0.246 8 V C 1.767 177.873 176.094 0.020 0.000 1.049 8 V CA 4.137 66.446 62.300 0.015 0.000 1.024 8 V CB -1.153 30.672 31.823 0.003 0.000 0.648 8 V HN -0.163 8.013 8.190 0.012 0.022 0.447 9 A N -0.341 122.484 122.820 0.008 0.000 1.855 9 A HA -0.331 3.988 4.320 -0.001 0.000 0.215 9 A C 1.663 179.289 177.584 0.069 0.000 1.191 9 A CA 3.035 55.075 52.037 0.005 0.000 0.613 9 A CB -0.573 18.401 19.000 -0.043 0.000 0.829 9 A HN -0.649 7.501 8.150 0.001 0.000 0.442 10 R N -1.105 119.433 120.500 0.064 0.000 2.119 10 R HA -0.340 4.108 4.340 0.180 0.000 0.246 10 R C 2.454 178.866 176.300 0.186 0.000 1.146 10 R CA 2.623 58.806 56.100 0.140 0.000 0.962 10 R CB -0.624 29.729 30.300 0.088 0.000 0.863 10 R HN 0.201 8.488 8.270 0.028 0.000 0.442 11 S N -0.673 115.092 115.700 0.108 0.000 2.343 11 S HA -0.387 4.128 4.470 0.076 0.000 0.219 11 S C 1.950 176.603 174.600 0.089 0.000 1.033 11 S CA 4.531 62.780 58.200 0.082 0.000 1.014 11 S CB -0.398 62.832 63.200 0.051 0.000 0.915 11 S HN 0.352 8.596 8.310 0.079 0.113 0.435 12 N N 1.190 119.946 118.700 0.094 0.000 2.396 12 N HA -0.251 4.527 4.740 0.064 0.000 0.180 12 N C 1.980 177.571 175.510 0.134 0.000 1.028 12 N CA 2.447 55.552 53.050 0.091 0.000 0.893 12 N CB -0.347 38.185 38.487 0.076 0.000 0.967 12 N HN -0.640 7.791 8.380 0.085 0.000 0.440 13 F N 2.794 122.753 119.950 0.016 0.000 2.075 13 F HA -0.287 4.261 4.527 0.035 0.000 0.297 13 F C 1.925 177.740 175.800 0.025 0.000 1.113 13 F CA 3.116 61.130 58.000 0.023 0.000 1.218 13 F CB 0.266 39.273 39.000 0.011 0.000 0.984 13 F HN 0.416 8.861 8.300 0.278 0.022 0.472 14 N N -1.255 117.371 118.700 -0.123 0.000 2.309 14 N HA -0.290 4.179 4.740 -0.452 0.000 0.182 14 N C 1.725 177.150 175.510 -0.141 0.000 1.018 14 N CA 2.563 55.480 53.050 -0.221 0.000 0.876 14 N CB -0.295 38.158 38.487 -0.055 0.000 0.972 14 N HN -0.257 8.200 8.380 0.128 0.000 0.434 15 V N -0.845 119.035 119.914 -0.058 0.000 2.626 15 V HA -0.209 3.891 4.120 -0.034 0.000 0.252 15 V C 0.929 176.997 176.094 -0.044 0.000 1.067 15 V CA 3.134 65.415 62.300 -0.031 0.000 1.081 15 V CB -0.582 31.247 31.823 0.010 0.000 0.686 15 V HN -0.031 8.049 8.190 -0.012 0.102 0.468 16 c N -2.052 116.508 118.600 -0.066 0.000 2.539 16 c HA -0.070 4.490 4.570 -0.016 0.000 0.268 16 c C 1.022 175.045 174.090 -0.112 0.000 1.395 16 c CA 0.203 56.500 56.329 -0.054 0.000 1.757 16 c CB -1.016 41.496 42.510 0.003 0.000 1.851 16 c HN -0.441 7.581 8.230 -0.085 0.157 0.545 17 R N 0.453 120.844 120.500 -0.182 0.000 2.073 17 R HA -0.049 4.365 4.340 -0.174 -0.179 0.229 17 R C 2.863 179.104 176.300 -0.098 0.000 1.120 17 R CA 1.786 57.781 56.100 -0.176 0.000 0.967 17 R CB -0.823 29.338 30.300 -0.231 0.000 0.862 17 R HN -0.405 7.548 8.270 -0.210 0.191 0.436 18 L N 0.283 121.459 121.223 -0.078 0.000 2.081 18 L HA -0.083 4.228 4.340 -0.048 0.000 0.212 18 L C -1.195 175.652 176.870 -0.038 0.000 1.080 18 L CA 4.044 58.854 54.840 -0.050 0.000 0.754 18 L CB -2.720 39.316 42.059 -0.038 0.000 0.893 18 L HN -0.653 7.525 8.230 -0.087 0.000 0.433 19 P HA 0.055 4.462 4.420 -0.022 0.000 0.242 19 P C -0.709 176.575 177.300 -0.028 0.000 1.197 19 P CA 0.221 63.305 63.100 -0.027 0.000 0.765 19 P CB -0.095 31.592 31.700 -0.022 0.000 0.936 20 G N -1.012 107.767 108.800 -0.035 0.000 2.204 20 G HA2 -0.317 3.622 3.960 -0.035 0.000 0.244 20 G HA3 -0.317 3.628 3.960 -0.025 0.000 0.244 20 G C -0.747 174.134 174.900 -0.031 0.000 1.062 20 G CA -0.073 45.008 45.100 -0.032 0.000 0.798 20 G HN 0.141 8.187 8.290 -0.044 0.218 0.496 21 T N 2.048 116.578 114.554 -0.040 0.000 2.829 21 T HA 0.340 4.678 4.350 -0.020 0.000 0.282 21 T C -2.097 172.581 174.700 -0.037 0.000 0.990 21 T CA -2.402 59.679 62.100 -0.031 0.000 1.028 21 T CB 0.669 69.522 68.868 -0.026 0.000 0.951 21 T HN -0.669 7.539 8.240 -0.053 0.000 0.460 22 P HA 0.153 4.569 4.420 -0.007 0.000 0.271 22 P C 0.258 177.576 177.300 0.030 0.000 1.226 22 P CA -0.203 62.900 63.100 0.005 0.000 0.765 22 P CB 0.297 32.009 31.700 0.020 0.000 0.835 23 E N 5.187 125.406 120.200 0.032 0.000 2.169 23 E HA -0.574 3.822 4.350 0.078 0.000 0.202 23 E C 2.151 178.916 176.600 0.275 0.000 1.016 23 E CA 4.216 60.722 56.400 0.177 0.000 0.817 23 E CB -1.092 28.779 29.700 0.286 0.000 0.736 23 E HN 0.726 9.083 8.360 -0.005 0.000 0.462 24 A N -1.308 121.602 122.820 0.149 0.000 1.892 24 A HA -0.284 4.102 4.320 0.110 0.000 0.218 24 A C 1.790 179.443 177.584 0.115 0.000 1.188 24 A CA 3.214 55.318 52.037 0.111 0.000 0.631 24 A CB -0.786 18.254 19.000 0.067 0.000 0.822 24 A HN 0.334 8.530 8.150 0.108 0.019 0.447 25 L N -2.559 118.726 121.223 0.103 0.000 2.044 25 L HA -0.363 4.026 4.340 0.082 0.000 0.205 25 L C 1.914 178.882 176.870 0.163 0.000 1.075 25 L CA 2.802 57.701 54.840 0.097 0.000 0.747 25 L CB 0.029 42.121 42.059 0.055 0.000 0.903 25 L HN -0.284 7.901 8.230 0.086 0.097 0.435 26 c N -2.430 116.296 118.600 0.209 0.000 2.446 26 c HA -0.323 4.420 4.570 0.287 0.000 0.277 26 c C 2.196 176.526 174.090 0.400 0.000 1.275 26 c CA 2.640 59.156 56.329 0.313 0.000 1.727 26 c CB -2.227 40.421 42.510 0.231 0.000 2.010 26 c HN -0.333 7.937 8.230 0.172 0.063 0.486 27 A N 0.150 123.205 122.820 0.393 0.000 1.933 27 A HA -0.340 3.909 4.320 -0.118 0.000 0.218 27 A C 1.764 179.367 177.584 0.032 0.000 1.175 27 A CA 3.497 55.572 52.037 0.064 0.000 0.628 27 A CB -0.902 18.067 19.000 -0.052 0.000 0.814 27 A HN 0.946 9.251 8.150 0.461 0.121 0.444 28 T N -1.149 113.462 114.554 0.095 0.000 2.962 28 T HA -0.247 4.120 4.350 0.028 0.000 0.270 28 T C 0.430 175.204 174.700 0.125 0.000 1.088 28 T CA 4.304 66.451 62.100 0.077 0.000 1.127 28 T CB 0.119 69.036 68.868 0.083 0.000 0.883 28 T HN -0.418 7.882 8.240 0.138 0.022 0.493 29 Y N 0.068 120.388 120.300 0.034 0.000 2.422 29 Y HA 0.068 4.629 4.550 0.017 0.000 0.291 29 Y C 0.364 176.282 175.900 0.030 0.000 1.144 29 Y CA 1.659 59.777 58.100 0.030 0.000 1.208 29 Y CB 1.452 39.936 38.460 0.040 0.000 1.195 29 Y HN -0.634 7.646 8.280 0.258 0.155 0.535 30 T N -0.873 113.611 114.554 -0.117 0.000 2.746 30 T HA -0.259 3.862 4.350 -0.381 0.000 0.267 30 T C 0.653 175.243 174.700 -0.183 0.000 1.039 30 T CA 3.382 65.369 62.100 -0.190 0.000 1.142 30 T CB 0.911 69.812 68.868 0.055 0.000 0.866 30 T HN 0.189 8.407 8.240 0.140 0.105 0.444 31 G N -2.087 106.631 108.800 -0.137 0.000 2.336 31 G HA2 -0.158 3.731 3.960 -0.117 0.000 0.194 31 G HA3 -0.158 3.721 3.960 -0.135 0.000 0.194 31 G C -0.220 174.576 174.900 -0.173 0.000 0.999 31 G CA -0.435 44.582 45.100 -0.138 0.000 0.669 31 G HN -0.117 8.006 8.290 -0.097 0.109 0.482 32 c N 0.542 118.988 118.600 -0.255 0.000 2.705 32 c HA 0.314 4.703 4.570 -0.301 0.000 0.382 32 c C 0.295 174.196 174.090 -0.316 0.000 1.322 32 c CA 0.700 56.795 56.329 -0.389 0.000 2.290 32 c CB 0.207 42.203 42.510 -0.856 0.000 2.650 32 c HN -0.217 7.807 8.230 -0.243 0.060 0.695 33 I N -3.955 116.442 120.570 -0.289 0.000 2.647 33 I HA 0.509 4.585 4.170 -0.156 0.000 0.295 33 I C -2.008 174.022 176.117 -0.146 0.000 1.078 33 I CA -1.430 59.758 61.300 -0.187 0.000 1.048 33 I CB 3.547 41.447 38.000 -0.167 0.000 1.239 33 I HN 0.902 8.807 8.210 -0.313 0.117 0.421 34 I N 4.277 124.799 120.570 -0.080 0.000 2.405 34 I HA 0.406 4.700 4.170 -0.031 -0.143 0.280 34 I C -0.088 176.015 176.117 -0.024 0.000 1.027 34 I CA -1.038 60.244 61.300 -0.031 0.000 1.161 34 I CB 0.568 38.577 38.000 0.016 0.000 1.300 34 I HN 0.234 8.402 8.210 -0.070 0.000 0.463 35 I N 4.259 124.814 120.570 -0.024 0.000 2.441 35 I HA 0.510 4.668 4.170 -0.020 0.000 0.295 35 I C -1.662 174.451 176.117 -0.006 0.000 0.994 35 I CA -3.804 57.484 61.300 -0.020 0.000 1.144 35 I CB 1.069 39.050 38.000 -0.032 0.000 1.314 35 I HN 0.328 8.523 8.210 -0.025 0.000 0.445 36 P HA -0.164 4.260 4.420 0.006 0.000 0.216 36 P C -0.734 176.568 177.300 0.004 0.000 1.150 36 P CA 1.455 64.556 63.100 0.003 0.000 0.837 36 P CB 0.371 32.072 31.700 0.002 0.000 0.786 37 G N -2.372 106.429 108.800 0.002 0.000 3.302 37 G HA2 0.025 3.989 3.960 0.007 0.000 0.170 37 G HA3 0.025 3.988 3.960 0.004 0.000 0.170 37 G C -2.212 172.691 174.900 0.005 0.000 1.119 37 G CA -1.072 44.031 45.100 0.005 0.000 0.826 37 G HN -0.672 7.606 8.290 -0.002 0.011 0.646 38 A N -1.251 121.574 122.820 0.009 0.000 1.940 38 A HA -0.156 4.174 4.320 0.017 0.000 0.245 38 A C -0.954 176.644 177.584 0.025 0.000 1.356 38 A CA 0.225 52.270 52.037 0.014 0.000 0.699 38 A CB -0.698 18.305 19.000 0.005 0.000 1.180 38 A HN 0.018 8.173 8.150 0.008 0.000 0.272 39 T N 3.062 117.633 114.554 0.027 0.000 2.800 39 T HA -0.198 4.169 4.350 0.029 0.000 0.266 39 T C 0.041 174.772 174.700 0.051 0.000 0.939 39 T CA 0.460 62.579 62.100 0.031 0.000 1.199 39 T CB -1.156 67.725 68.868 0.023 0.000 0.899 39 T HN -0.094 8.160 8.240 0.022 0.000 0.555 40 c N 7.390 126.031 118.600 0.067 0.000 2.596 40 c HA -0.060 4.622 4.570 0.187 0.000 0.414 40 c C -0.446 173.691 174.090 0.078 0.000 1.396 40 c CA -1.910 54.493 56.329 0.125 0.000 1.698 40 c CB -1.161 41.430 42.510 0.136 0.000 2.572 40 c HN -0.001 8.261 8.230 0.053 0.000 0.604 41 P HA 0.010 4.411 4.420 -0.033 0.000 0.275 41 P C 0.369 177.613 177.300 -0.092 0.000 1.270 41 P CA -0.586 62.480 63.100 -0.056 0.000 0.791 41 P CB 0.961 32.574 31.700 -0.146 0.000 1.089 42 G N -3.892 104.844 108.800 -0.107 0.000 2.776 42 G HA2 -0.208 3.723 3.960 -0.048 0.000 0.209 42 G HA3 -0.208 3.709 3.960 -0.073 0.000 0.209 42 G C -0.542 174.285 174.900 -0.120 0.000 1.145 42 G CA 0.717 45.766 45.100 -0.085 0.000 0.791 42 G HN 0.216 8.442 8.290 -0.106 0.000 0.530 43 D N -5.170 115.084 120.400 -0.244 0.000 2.441 43 D HA 0.027 4.583 4.640 -0.140 0.000 0.210 43 D C -0.447 175.736 176.300 -0.196 0.000 1.102 43 D CA 0.307 54.143 54.000 -0.274 0.000 0.840 43 D CB 0.299 40.859 40.800 -0.400 0.000 0.990 43 D HN -0.213 7.861 8.370 -0.337 0.094 0.505 44 Y N -0.641 119.645 120.300 -0.024 0.000 2.426 44 Y HA 0.196 4.808 4.550 -0.041 -0.086 0.249 44 Y C -0.477 175.403 175.900 -0.034 0.000 1.103 44 Y CA -1.505 56.574 58.100 -0.034 0.000 1.256 44 Y CB 1.195 39.634 38.460 -0.035 0.000 1.208 44 Y HN -0.342 7.719 8.280 -0.170 0.116 0.519 45 A N -2.098 120.778 122.820 0.094 0.000 2.684 45 A HA 0.168 4.523 4.320 0.058 0.000 0.288 45 A C -1.087 176.517 177.584 0.033 0.000 1.337 45 A CA -0.930 51.139 52.037 0.054 0.000 0.946 45 A CB -0.617 18.405 19.000 0.036 0.000 1.093 45 A HN -0.020 8.156 8.150 0.043 0.000 0.543 46 N N 0.000 118.721 118.700 0.035 0.000 1.763 46 N HA 0.000 4.751 4.740 0.018 0.000 0.220 46 N CA 0.000 53.065 53.050 0.024 0.000 0.885 46 N CB 0.000 38.496 38.487 0.015 0.000 1.341 46 N HN 0.000 8.311 8.380 0.054 0.102 0.667