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 4hir_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVYTDcTESG QNLcLcEGSN VcGQGNKcIL GSDGEKNQcV TGEGTPEPQ 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 V HA 0.000 3.986 4.120 -0.223 0.000 0.244 1 V C 0.000 175.970 176.094 -0.207 0.000 1.182 1 V CA 0.000 62.207 62.300 -0.155 0.000 1.235 1 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 2 V N -0.428 119.329 119.914 -0.262 0.000 2.975 2 V HA 0.271 4.355 4.120 -0.060 0.000 0.318 2 V C -1.394 174.448 176.094 -0.419 0.000 1.077 2 V CA -0.864 61.320 62.300 -0.194 0.000 1.000 2 V CB 1.401 33.174 31.823 -0.084 0.000 1.066 2 V HN -0.158 7.887 8.190 -0.241 0.000 0.452 3 Y N 1.473 121.773 120.300 -0.000 0.000 2.914 3 Y HA 0.525 5.075 4.550 -0.000 0.000 0.315 3 Y C -0.340 175.560 175.900 -0.000 0.000 1.345 3 Y CA -0.945 57.155 58.100 -0.000 0.000 1.121 3 Y CB 2.066 40.526 38.460 -0.000 0.000 1.363 3 Y HN -0.156 8.209 8.280 0.141 0.000 0.566 4 T N -0.506 114.174 114.554 0.209 0.000 2.922 4 T HA 0.251 4.645 4.350 0.073 0.000 0.281 4 T C -1.269 173.480 174.700 0.082 0.000 1.005 4 T CA -1.738 60.423 62.100 0.102 0.000 0.982 4 T CB 0.948 69.864 68.868 0.080 0.000 1.158 4 T HN 0.264 8.683 8.240 0.299 0.000 0.566 5 D N -0.698 119.731 120.400 0.050 0.000 2.329 5 D HA 0.105 4.845 4.640 0.035 -0.078 0.246 5 D C -0.050 176.264 176.300 0.023 0.000 1.111 5 D CA 0.034 54.053 54.000 0.033 0.000 0.941 5 D CB 0.915 41.729 40.800 0.024 0.000 1.169 5 D HN 0.067 8.463 8.370 0.042 0.000 0.441 6 c N 0.361 118.968 118.600 0.012 0.000 2.641 6 c HA 0.114 4.685 4.570 0.001 0.000 0.318 6 c C 0.967 175.060 174.090 0.004 0.000 1.490 6 c CA -0.060 56.271 56.329 0.003 0.000 2.260 6 c CB 0.458 42.965 42.510 -0.005 0.000 2.103 6 c HN 0.358 8.595 8.230 0.012 0.000 0.641 7 T N -4.296 110.258 114.554 0.001 0.000 2.954 7 T HA 0.129 4.481 4.350 0.003 0.000 0.252 7 T C -0.620 174.080 174.700 -0.001 0.000 0.983 7 T CA 1.157 63.258 62.100 0.002 0.000 0.941 7 T CB 1.036 69.905 68.868 0.002 0.000 1.141 7 T HN -0.182 8.056 8.240 -0.003 0.000 0.500 8 E N 0.313 120.511 120.200 -0.003 0.000 2.416 8 E HA 0.109 4.458 4.350 -0.003 0.000 0.280 8 E C -1.970 174.626 176.600 -0.007 0.000 1.055 8 E CA -0.990 55.408 56.400 -0.004 0.000 0.825 8 E CB 3.570 33.267 29.700 -0.004 0.000 1.312 8 E HN -0.496 7.861 8.360 -0.004 0.000 0.452 9 S N 1.084 116.780 115.700 -0.007 0.000 2.560 9 S HA -0.317 4.204 4.470 -0.009 -0.056 0.284 9 S C 0.586 175.180 174.600 -0.011 0.000 1.327 9 S CA 1.872 60.067 58.200 -0.008 0.000 1.055 9 S CB -0.049 63.148 63.200 -0.007 0.000 0.868 9 S HN 0.335 8.642 8.310 -0.005 0.000 0.506 10 G N 3.833 112.625 108.800 -0.014 0.000 2.284 10 G HA2 -0.441 3.704 3.960 -0.019 0.000 0.216 10 G HA3 -0.441 3.509 3.960 -0.016 0.000 0.216 10 G C -0.764 174.122 174.900 -0.023 0.000 1.009 10 G CA -0.137 44.953 45.100 -0.016 0.000 0.625 10 G HN 0.679 8.961 8.290 -0.014 0.000 0.501 11 Q N 0.168 119.953 119.800 -0.025 0.000 2.527 11 Q HA 0.042 4.474 4.340 -0.035 -0.113 0.189 11 Q C -0.479 175.491 176.000 -0.050 0.000 1.116 11 Q CA 0.743 56.524 55.803 -0.035 0.000 1.169 11 Q CB 1.232 29.951 28.738 -0.032 0.000 1.211 11 Q HN -0.867 7.391 8.270 -0.021 0.000 0.649 12 N N -2.826 115.828 118.700 -0.076 0.000 3.225 12 N HA 0.164 4.950 4.740 -0.080 -0.095 0.250 12 N C 1.058 176.468 175.510 -0.166 0.000 0.980 12 N CA 1.365 54.353 53.050 -0.103 0.000 1.117 12 N CB 1.736 40.160 38.487 -0.104 0.000 1.488 12 N HN -0.209 8.123 8.380 -0.080 0.000 0.833 13 L N 1.131 122.197 121.223 -0.261 0.000 2.803 13 L HA 0.021 4.055 4.340 -0.510 0.000 0.241 13 L C -1.602 175.063 176.870 -0.341 0.000 1.404 13 L CA -0.307 54.217 54.840 -0.528 0.000 1.211 13 L CB -2.504 38.986 42.059 -0.949 0.000 1.585 13 L HN 0.131 8.227 8.230 -0.225 0.000 0.430 14 c N -4.568 113.946 118.600 -0.143 0.000 3.188 14 c HA 1.020 5.783 4.570 0.027 -0.176 0.379 14 c C -1.503 172.591 174.090 0.006 0.000 2.263 14 c CA -4.155 52.159 56.329 -0.026 0.000 1.616 14 c CB 3.242 45.740 42.510 -0.020 0.000 2.632 14 c HN 0.131 8.156 8.230 -0.133 0.125 0.488 15 L N -2.298 118.939 121.223 0.022 0.000 2.305 15 L HA 0.585 5.103 4.340 0.025 -0.164 0.284 15 L C 0.164 177.040 176.870 0.010 0.000 1.013 15 L CA -0.909 53.945 54.840 0.023 0.000 0.819 15 L CB 0.785 42.864 42.059 0.033 0.000 1.227 15 L HN -0.010 8.317 8.230 0.024 -0.082 0.417 16 c N 4.551 123.154 118.600 0.005 0.000 3.276 16 c HA 0.214 4.785 4.570 0.002 0.000 0.512 16 c C -0.295 173.797 174.090 0.003 0.000 1.376 16 c CA -0.204 56.125 56.329 0.001 0.000 2.319 16 c CB 2.009 44.515 42.510 -0.006 0.000 3.330 16 c HN 0.506 8.740 8.230 0.006 0.000 0.596 17 E N 3.050 123.253 120.200 0.004 0.000 1.856 17 E HA 0.060 4.412 4.350 0.003 0.000 0.263 17 E C 0.809 177.413 176.600 0.008 0.000 1.137 17 E CA -0.833 55.570 56.400 0.005 0.000 1.007 17 E CB -1.417 28.286 29.700 0.005 0.000 1.117 17 E HN -0.597 7.767 8.360 0.005 0.000 0.438 18 G N 6.576 115.380 108.800 0.007 0.000 4.862 18 G HA2 -0.429 3.535 3.960 0.007 0.000 0.344 18 G HA3 -0.429 3.536 3.960 0.007 0.000 0.344 18 G C -0.254 174.652 174.900 0.011 0.000 1.365 18 G CA 1.950 47.055 45.100 0.008 0.000 1.066 18 G HN 0.160 8.427 8.290 0.005 0.026 0.808 19 S N 3.109 118.816 115.700 0.013 0.000 2.820 19 S HA 0.008 4.490 4.470 0.019 0.000 0.265 19 S C -0.743 173.872 174.600 0.024 0.000 1.043 19 S CA -0.644 57.567 58.200 0.018 0.000 1.245 19 S CB 1.567 64.777 63.200 0.015 0.000 1.187 19 S HN 0.179 8.479 8.310 0.012 0.017 0.673 20 N N 3.705 122.418 118.700 0.021 0.000 2.530 20 N HA 0.056 4.815 4.740 0.031 0.000 0.277 20 N C -1.389 174.139 175.510 0.030 0.000 1.168 20 N CA 0.998 54.064 53.050 0.026 0.000 0.979 20 N CB 1.818 40.316 38.487 0.019 0.000 1.141 20 N HN -0.179 8.110 8.380 0.016 0.101 0.459 21 V N 0.556 120.497 119.914 0.044 0.000 2.843 21 V HA 0.067 4.434 4.120 0.041 -0.222 0.305 21 V C 0.220 176.320 176.094 0.010 0.000 1.065 21 V CA 1.494 63.819 62.300 0.042 0.000 1.116 21 V CB 0.717 32.591 31.823 0.085 0.000 0.968 21 V HN 0.123 8.343 8.190 0.051 0.000 0.487 22 c N 6.632 125.224 118.600 -0.014 0.000 2.679 22 c HA 0.134 4.694 4.570 -0.016 0.000 0.354 22 c C -1.466 172.596 174.090 -0.048 0.000 1.067 22 c CA -0.508 55.807 56.329 -0.023 0.000 1.317 22 c CB 0.368 42.869 42.510 -0.014 0.000 1.843 22 c HN 0.320 8.536 8.230 -0.024 0.000 0.459 23 G N 4.035 112.803 108.800 -0.054 0.000 4.003 23 G HA2 -0.108 4.017 3.960 -0.051 0.000 0.204 23 G HA3 -0.108 3.846 3.960 -0.102 -0.055 0.204 23 G C -1.602 173.252 174.900 -0.076 0.000 1.077 23 G CA 0.654 45.711 45.100 -0.073 0.000 0.872 23 G HN -0.138 8.193 8.290 -0.040 -0.065 0.350 24 Q N 3.475 123.221 119.800 -0.091 0.000 2.264 24 Q HA -0.211 4.078 4.340 -0.085 0.000 0.296 24 Q C 0.625 176.600 176.000 -0.040 0.000 1.103 24 Q CA 2.063 57.823 55.803 -0.072 0.000 0.967 24 Q CB -0.516 28.186 28.738 -0.059 0.000 1.090 24 Q HN 0.032 8.239 8.270 -0.105 0.000 0.379 25 G N 5.861 114.640 108.800 -0.036 0.000 2.284 25 G HA2 -0.335 3.612 3.960 -0.020 0.000 0.261 25 G HA3 -0.335 3.614 3.960 -0.017 0.000 0.261 25 G C -1.206 173.681 174.900 -0.022 0.000 0.997 25 G CA 0.498 45.584 45.100 -0.023 0.000 0.621 25 G HN 0.411 8.676 8.290 -0.042 0.000 0.534 26 N N -0.186 118.498 118.700 -0.028 0.000 3.100 26 N HA 0.598 5.326 4.740 -0.019 0.000 0.344 26 N C -1.662 173.831 175.510 -0.029 0.000 1.413 26 N CA -1.015 52.021 53.050 -0.024 0.000 0.752 26 N CB 2.254 40.728 38.487 -0.021 0.000 1.519 26 N HN -0.088 8.006 8.380 -0.035 0.265 0.620 27 K N -0.998 119.387 120.400 -0.025 0.000 2.619 27 K HA 0.218 4.517 4.320 -0.034 0.000 0.251 27 K C -1.916 174.671 176.600 -0.022 0.000 0.987 27 K CA -0.741 55.530 56.287 -0.027 0.000 0.844 27 K CB 2.927 35.413 32.500 -0.023 0.000 1.237 27 K HN 0.572 8.695 8.250 -0.020 0.114 0.447 28 c N 4.961 123.547 118.600 -0.024 0.000 2.480 28 c HA 0.223 4.867 4.570 -0.015 -0.083 0.358 28 c C -0.997 173.085 174.090 -0.014 0.000 1.309 28 c CA -0.131 56.187 56.329 -0.017 0.000 2.465 28 c CB 1.793 44.292 42.510 -0.017 0.000 2.379 28 c HN 0.166 8.378 8.230 -0.030 0.000 0.642 29 I N 3.699 124.263 120.570 -0.011 0.000 2.563 29 I HA 0.276 4.441 4.170 -0.010 0.000 0.276 29 I C -1.713 174.400 176.117 -0.007 0.000 1.074 29 I CA -1.401 59.894 61.300 -0.009 0.000 1.124 29 I CB -0.052 37.944 38.000 -0.007 0.000 1.225 29 I HN 0.800 9.004 8.210 -0.010 0.000 0.482 30 L N 3.615 124.835 121.223 -0.006 0.000 2.361 30 L HA 0.202 4.540 4.340 -0.004 0.000 0.278 30 L C 0.204 177.073 176.870 -0.003 0.000 1.113 30 L CA -0.021 54.817 54.840 -0.004 0.000 0.849 30 L CB -0.195 41.862 42.059 -0.004 0.000 1.155 30 L HN 0.035 8.260 8.230 -0.008 0.000 0.452 31 G N 3.679 112.478 108.800 -0.002 0.000 2.434 31 G HA2 -0.432 3.617 3.960 -0.001 0.000 0.224 31 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.224 31 G C 0.184 175.082 174.900 -0.002 0.000 0.807 31 G CA 0.207 45.306 45.100 -0.002 0.000 1.113 31 G HN 0.322 8.803 8.290 -0.002 -0.192 0.327 32 S N 4.686 120.385 115.700 -0.002 0.000 2.110 32 S HA -0.116 4.352 4.470 -0.003 0.000 0.152 32 S C 0.614 175.213 174.600 -0.002 0.000 1.404 32 S CA 2.507 60.705 58.200 -0.003 0.000 2.390 32 S CB 0.590 63.788 63.200 -0.003 0.000 0.276 32 S HN 0.206 8.515 8.310 -0.002 0.000 0.349 33 D N 1.938 122.337 120.400 -0.002 0.000 2.662 33 D HA -0.102 4.537 4.640 -0.002 0.000 0.228 33 D C 0.202 176.501 176.300 -0.001 0.000 1.093 33 D CA 0.847 54.846 54.000 -0.002 0.000 1.075 33 D CB -1.607 39.193 40.800 -0.002 0.000 1.122 33 D HN 0.116 8.485 8.370 -0.002 0.000 0.475 34 G N 0.912 109.711 108.800 -0.001 0.000 2.198 34 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 34 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 34 G C -0.747 174.153 174.900 -0.001 0.000 1.025 34 G CA 0.634 45.733 45.100 -0.001 0.000 0.769 34 G HN 0.372 8.600 8.290 -0.001 0.061 0.507 35 E N -1.138 119.061 120.200 -0.001 0.000 3.846 35 E HA 0.119 4.469 4.350 -0.001 0.000 0.262 35 E C 0.322 176.921 176.600 -0.001 0.000 0.786 35 E CA -0.954 55.445 56.400 -0.001 0.000 1.620 35 E CB 1.478 31.177 29.700 -0.001 0.000 1.928 35 E HN -0.162 8.177 8.360 -0.001 0.020 0.410 36 K N -0.491 119.908 120.400 -0.001 0.000 2.209 36 K HA 0.140 4.460 4.320 -0.000 0.000 0.238 36 K C -0.959 175.640 176.600 -0.001 0.000 1.028 36 K CA -0.718 55.569 56.287 -0.001 0.000 0.935 36 K CB 0.992 33.492 32.500 -0.000 0.000 1.162 36 K HN 0.076 8.326 8.250 -0.001 0.000 0.485 37 N N -0.441 118.258 118.700 -0.001 0.000 2.466 37 N HA 0.573 5.576 4.740 -0.002 -0.264 0.294 37 N C -0.822 174.687 175.510 -0.002 0.000 1.129 37 N CA -1.141 51.908 53.050 -0.002 0.000 0.931 37 N CB 1.388 39.875 38.487 -0.001 0.000 1.193 37 N HN 0.099 8.479 8.380 -0.000 0.000 0.500 38 Q N 0.290 120.088 119.800 -0.003 0.000 2.578 38 Q HA 0.271 4.610 4.340 -0.002 0.000 0.284 38 Q C -2.889 173.108 176.000 -0.005 0.000 0.960 38 Q CA -0.146 55.655 55.803 -0.003 0.000 0.809 38 Q CB 3.620 32.356 28.738 -0.003 0.000 1.462 38 Q HN 0.080 8.347 8.270 -0.004 0.000 0.392 39 c N 3.959 122.556 118.600 -0.005 0.000 2.273 39 c HA 0.312 4.877 4.570 -0.010 0.000 0.328 39 c C -0.906 173.179 174.090 -0.007 0.000 1.275 39 c CA -0.195 56.129 56.329 -0.007 0.000 1.704 39 c CB -1.164 41.342 42.510 -0.007 0.000 2.326 39 c HN 0.532 8.760 8.230 -0.004 0.000 0.517 40 V N 7.480 127.388 119.914 -0.009 0.000 3.040 40 V HA 0.566 4.682 4.120 -0.007 0.000 0.312 40 V C -1.878 174.209 176.094 -0.011 0.000 1.115 40 V CA -3.073 59.222 62.300 -0.009 0.000 0.998 40 V CB 4.145 35.964 31.823 -0.008 0.000 1.042 40 V HN 0.383 8.566 8.190 -0.011 0.000 0.433 41 T N 3.525 118.073 114.554 -0.010 0.000 2.897 41 T HA 0.113 4.454 4.350 -0.013 0.000 0.294 41 T C -0.353 174.341 174.700 -0.011 0.000 1.004 41 T CA 0.132 62.225 62.100 -0.011 0.000 1.106 41 T CB 0.209 69.072 68.868 -0.009 0.000 0.949 41 T HN 0.054 8.289 8.240 -0.008 0.000 0.520 42 G N 4.895 113.687 108.800 -0.013 0.000 2.649 42 G HA2 0.135 4.088 3.960 -0.012 0.000 0.078 42 G HA3 0.135 4.087 3.960 -0.015 0.000 0.078 42 G C -2.243 172.649 174.900 -0.013 0.000 1.110 42 G CA 0.439 45.531 45.100 -0.012 0.000 1.269 42 G HN 0.039 8.320 8.290 -0.015 0.000 0.581 43 E N 2.843 123.034 120.200 -0.014 0.000 2.279 43 E HA 0.289 4.630 4.350 -0.014 0.000 0.252 43 E C -1.249 175.341 176.600 -0.016 0.000 0.894 43 E CA -0.896 55.495 56.400 -0.014 0.000 0.785 43 E CB 1.346 31.040 29.700 -0.011 0.000 1.237 43 E HN 0.154 8.506 8.360 -0.013 0.000 0.418 44 G N 1.326 110.114 108.800 -0.020 0.000 2.731 44 G HA2 0.396 4.344 3.960 -0.019 0.000 0.309 44 G HA3 0.396 4.593 3.960 -0.026 -0.254 0.309 44 G C -1.922 172.962 174.900 -0.026 0.000 1.273 44 G CA 0.464 45.550 45.100 -0.023 0.000 0.798 44 G HN 0.003 8.280 8.290 -0.021 0.000 0.509 45 T N 0.719 115.254 114.554 -0.031 0.000 2.883 45 T HA 0.408 4.738 4.350 -0.033 0.000 0.301 45 T C -2.691 171.981 174.700 -0.048 0.000 1.158 45 T CA -2.567 59.513 62.100 -0.033 0.000 1.007 45 T CB 1.619 70.473 68.868 -0.023 0.000 1.186 45 T HN -0.063 8.158 8.240 -0.031 0.000 0.499 46 P HA 0.019 4.364 4.420 -0.126 0.000 0.266 46 P C -1.322 175.946 177.300 -0.053 0.000 1.193 46 P CA -0.145 62.906 63.100 -0.081 0.000 0.770 46 P CB 0.614 32.274 31.700 -0.066 0.000 0.836 47 E N 0.606 120.770 120.200 -0.061 0.000 2.122 47 E HA -0.108 4.331 4.350 -0.020 -0.101 0.190 47 E C -1.355 175.248 176.600 0.005 0.000 0.977 47 E CA 0.988 57.374 56.400 -0.024 0.000 0.820 47 E CB -0.856 28.832 29.700 -0.020 0.000 0.770 47 E HN 0.274 8.572 8.360 -0.102 0.000 0.462 48 P HA -0.010 4.442 4.420 0.053 0.000 0.268 48 P C -0.114 177.206 177.300 0.033 0.000 1.205 48 P CA 0.373 63.504 63.100 0.053 0.000 0.771 48 P CB 0.218 31.983 31.700 0.107 0.000 0.858 49 Q N 0.000 119.817 119.800 0.029 0.000 2.315 49 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 49 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 49 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 49 Q HN 0.000 8.289 8.270 0.032 0.000 0.481