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 2q7c_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 M N 1.074 120.674 119.600 -0.000 0.000 2.200 2 M HA 0.021 4.579 4.480 0.130 0.000 0.265 2 M C 1.633 177.933 176.300 -0.000 0.000 1.066 2 M CA 1.576 56.876 55.300 -0.000 0.000 1.127 2 M CB -0.035 32.565 32.600 -0.000 0.000 1.379 2 M HN 0.092 nan 8.290 nan 0.000 0.420 3 K N 0.394 120.793 120.400 -0.000 0.000 2.063 3 K HA -0.258 4.140 4.320 0.130 0.000 0.208 3 K C 2.050 178.649 176.600 -0.000 0.000 1.048 3 K CA 1.851 58.138 56.287 -0.000 0.000 0.928 3 K CB -0.346 32.154 32.500 -0.000 0.000 0.713 3 K HN 0.479 nan 8.250 nan 0.000 0.442 4 Q N 1.384 121.184 119.800 -0.000 0.000 2.046 4 Q HA -0.165 4.253 4.340 0.130 0.000 0.200 4 Q C 2.106 178.105 176.000 -0.000 0.000 0.975 4 Q CA 1.324 57.127 55.803 -0.000 0.000 0.836 4 Q CB -0.210 28.528 28.738 -0.000 0.000 0.896 4 Q HN 0.282 nan 8.270 nan 0.000 0.428 5 I N 1.240 121.810 120.570 -0.000 0.000 2.087 5 I HA -0.339 3.909 4.170 0.130 0.000 0.240 5 I C 2.353 178.469 176.117 -0.000 0.000 1.054 5 I CA 2.075 63.374 61.300 -0.000 0.000 1.311 5 I CB -0.410 37.589 38.000 -0.000 0.000 1.024 5 I HN 0.353 nan 8.210 nan 0.000 0.402 6 E N 0.578 120.778 120.200 -0.000 0.000 2.085 6 E HA -0.243 4.185 4.350 0.130 0.000 0.194 6 E C 1.777 178.377 176.600 -0.000 0.000 0.994 6 E CA 1.517 57.916 56.400 -0.000 0.000 0.801 6 E CB -0.108 29.592 29.700 -0.000 0.000 0.743 6 E HN 0.487 nan 8.360 nan 0.000 0.453 7 D N 0.473 120.873 120.400 -0.000 0.000 2.144 7 D HA -0.100 4.618 4.640 0.130 0.000 0.200 7 D C 1.684 177.984 176.300 -0.000 0.000 0.978 7 D CA 0.933 54.932 54.000 -0.000 0.000 0.833 7 D CB -0.051 40.749 40.800 -0.000 0.000 0.961 7 D HN 0.124 nan 8.370 nan 0.000 0.470 8 K N 0.410 120.809 120.400 -0.000 0.000 2.057 8 K HA -0.060 4.337 4.320 0.130 0.000 0.207 8 K C 2.313 178.913 176.600 -0.001 0.000 1.049 8 K CA 0.635 56.921 56.287 -0.001 0.000 0.931 8 K CB -0.065 32.434 32.500 -0.001 0.000 0.714 8 K HN 0.162 nan 8.250 nan 0.000 0.440 9 I N 1.375 121.944 120.570 -0.001 0.000 2.163 9 I HA -0.298 3.950 4.170 0.130 0.000 0.243 9 I C 2.693 178.810 176.117 -0.000 0.000 1.085 9 I CA 1.383 62.683 61.300 -0.001 0.000 1.347 9 I CB -0.244 37.755 38.000 -0.000 0.000 1.044 9 I HN 0.287 nan 8.210 nan 0.000 0.408 10 E N 1.084 121.284 120.200 -0.000 0.000 2.110 10 E HA -0.254 4.173 4.350 0.130 0.000 0.193 10 E C 1.997 178.597 176.600 -0.000 0.000 0.988 10 E CA 1.313 57.713 56.400 -0.000 0.000 0.804 10 E CB 0.052 29.752 29.700 -0.000 0.000 0.745 10 E HN 0.508 nan 8.360 nan 0.000 0.458 11 E N 0.288 120.487 120.200 -0.000 0.000 2.077 11 E HA -0.170 4.258 4.350 0.130 0.000 0.193 11 E C 2.189 178.789 176.600 -0.001 0.000 0.989 11 E CA 1.159 57.559 56.400 -0.000 0.000 0.800 11 E CB -0.043 29.656 29.700 -0.001 0.000 0.746 11 E HN 0.387 nan 8.360 nan 0.000 0.452 12 I N 1.183 121.752 120.570 -0.001 0.000 2.252 12 I HA -0.251 3.996 4.170 0.130 0.000 0.245 12 I C 2.246 178.363 176.117 -0.001 0.000 1.102 12 I CA 1.184 62.484 61.300 -0.001 0.000 1.385 12 I CB -0.234 37.765 38.000 -0.001 0.000 1.064 12 I HN 0.101 nan 8.210 nan 0.000 0.414 13 E N 0.143 120.343 120.200 -0.001 0.000 2.110 13 E HA -0.226 4.202 4.350 0.130 0.000 0.193 13 E C 2.278 178.878 176.600 -0.001 0.000 0.988 13 E CA 1.581 57.981 56.400 -0.001 0.000 0.804 13 E CB -0.109 29.591 29.700 -0.000 0.000 0.745 13 E HN 0.348 nan 8.360 nan 0.000 0.458 14 S N 0.711 116.411 115.700 -0.000 0.000 2.355 14 S HA -0.152 4.396 4.470 0.130 0.000 0.222 14 S C 1.838 176.438 174.600 -0.001 0.000 1.031 14 S CA 1.286 59.486 58.200 -0.000 0.000 0.993 14 S CB 0.046 63.246 63.200 -0.000 0.000 0.859 14 S HN 0.033 nan 8.310 nan 0.000 0.453 15 K N 0.801 121.200 120.400 -0.001 0.000 2.147 15 K HA -0.057 4.341 4.320 0.130 0.000 0.205 15 K C 2.444 179.043 176.600 -0.001 0.000 1.049 15 K CA 1.340 57.627 56.287 -0.001 0.000 0.936 15 K CB -0.191 32.308 32.500 -0.001 0.000 0.722 15 K HN 0.490 nan 8.250 nan 0.000 0.446 16 Q N 0.757 120.557 119.800 -0.001 0.000 2.119 16 Q HA -0.209 4.209 4.340 0.130 0.000 0.201 16 Q C 1.885 177.884 176.000 -0.001 0.000 0.972 16 Q CA 1.517 57.319 55.803 -0.002 0.000 0.847 16 Q CB 0.093 28.831 28.738 -0.002 0.000 0.903 16 Q HN 0.005 nan 8.270 nan 0.000 0.433 17 K N 0.765 121.165 120.400 -0.001 0.000 2.097 17 K HA -0.115 4.282 4.320 0.130 0.000 0.205 17 K C 1.687 178.286 176.600 -0.001 0.000 1.050 17 K CA 1.497 57.783 56.287 -0.001 0.000 0.938 17 K CB 0.080 32.580 32.500 -0.000 0.000 0.718 17 K HN 0.079 nan 8.250 nan 0.000 0.442 18 K N 0.129 120.529 120.400 -0.001 0.000 2.097 18 K HA -0.055 4.343 4.320 0.130 0.000 0.206 18 K C 2.084 178.683 176.600 -0.002 0.000 1.049 18 K CA 1.582 57.869 56.287 -0.001 0.000 0.933 18 K CB -0.209 32.291 32.500 -0.001 0.000 0.717 18 K HN 0.173 nan 8.250 nan 0.000 0.442 19 I N 1.359 121.927 120.570 -0.002 0.000 2.179 19 I HA -0.285 3.962 4.170 0.130 0.000 0.242 19 I C 2.108 178.222 176.117 -0.004 0.000 1.088 19 I CA 1.445 62.743 61.300 -0.003 0.000 1.357 19 I CB -0.249 37.749 38.000 -0.004 0.000 1.051 19 I HN 0.209 nan 8.210 nan 0.000 0.409 20 E N 0.779 120.977 120.200 -0.003 0.000 2.085 20 E HA -0.232 4.196 4.350 0.130 0.000 0.194 20 E C 1.931 178.530 176.600 -0.002 0.000 0.994 20 E CA 1.368 57.766 56.400 -0.003 0.000 0.801 20 E CB -0.162 29.537 29.700 -0.002 0.000 0.743 20 E HN 0.474 nan 8.360 nan 0.000 0.453 21 N N 0.837 119.536 118.700 -0.001 0.000 2.084 21 N HA -0.192 4.626 4.740 0.130 0.000 0.190 21 N C 1.813 177.322 175.510 -0.002 0.000 1.030 21 N CA 1.107 54.157 53.050 -0.000 0.000 0.849 21 N CB -0.338 38.150 38.487 0.000 0.000 1.012 21 N HN 0.108 nan 8.380 nan 0.000 0.423 22 E N 0.901 121.099 120.200 -0.003 0.000 2.085 22 E HA -0.014 4.414 4.350 0.130 0.000 0.194 22 E C 2.020 178.616 176.600 -0.006 0.000 0.994 22 E CA 0.700 57.097 56.400 -0.004 0.000 0.801 22 E CB -0.268 29.430 29.700 -0.004 0.000 0.743 22 E HN 0.342 nan 8.360 nan 0.000 0.453 23 I N -0.000 120.565 120.570 -0.007 0.000 2.226 23 I HA -0.290 3.958 4.170 0.130 0.000 0.245 23 I C 2.281 178.392 176.117 -0.011 0.000 1.100 23 I CA 1.037 62.331 61.300 -0.010 0.000 1.374 23 I CB -0.322 37.672 38.000 -0.010 0.000 1.057 23 I HN 0.174 nan 8.210 nan 0.000 0.413 24 A N 0.833 123.649 122.820 -0.007 0.000 1.908 24 A HA -0.220 4.178 4.320 0.130 0.000 0.218 24 A C 2.389 179.970 177.584 -0.005 0.000 1.181 24 A CA 1.576 53.610 52.037 -0.005 0.000 0.627 24 A CB -0.563 18.437 19.000 -0.000 0.000 0.818 24 A HN 0.324 nan 8.150 nan 0.000 0.445 25 R N -0.652 119.846 120.500 -0.003 0.000 2.075 25 R HA -0.027 4.391 4.340 0.130 0.000 0.232 25 R C 2.040 178.336 176.300 -0.008 0.000 1.126 25 R CA 1.477 57.576 56.100 -0.002 0.000 0.963 25 R CB -0.556 29.744 30.300 0.000 0.000 0.858 25 R HN 0.572 nan 8.270 nan 0.000 0.435 26 I N 1.384 121.946 120.570 -0.012 0.000 2.151 26 I HA -0.352 3.896 4.170 0.130 0.000 0.243 26 I C 2.136 178.234 176.117 -0.032 0.000 1.080 26 I CA 1.669 62.957 61.300 -0.020 0.000 1.339 26 I CB -0.260 37.728 38.000 -0.020 0.000 1.039 26 I HN 0.140 nan 8.210 nan 0.000 0.409 27 K N 0.837 121.218 120.400 -0.033 0.000 2.057 27 K HA -0.168 4.230 4.320 0.130 0.000 0.207 27 K C 2.080 178.645 176.600 -0.058 0.000 1.049 27 K CA 1.290 57.547 56.287 -0.049 0.000 0.931 27 K CB -0.162 32.313 32.500 -0.042 0.000 0.714 27 K HN 0.306 nan 8.250 nan 0.000 0.440 28 K N 0.966 121.349 120.400 -0.029 0.000 2.032 28 K HA -0.135 4.263 4.320 0.130 0.000 0.209 28 K C 2.176 178.765 176.600 -0.018 0.000 1.048 28 K CA 1.343 57.623 56.287 -0.012 0.000 0.927 28 K CB -0.337 32.174 32.500 0.017 0.000 0.712 28 K HN 0.101 nan 8.250 nan 0.000 0.441 29 L N 0.731 121.944 121.223 -0.017 0.000 2.046 29 L HA -0.194 4.224 4.340 0.130 0.000 0.208 29 L C 2.508 179.351 176.870 -0.045 0.000 1.077 29 L CA 0.494 55.325 54.840 -0.015 0.000 0.747 29 L CB -0.466 41.586 42.059 -0.011 0.000 0.896 29 L HN 0.132 nan 8.230 nan 0.000 0.432 30 L N -0.057 121.123 121.223 -0.071 0.000 2.017 30 L HA -0.245 4.172 4.340 0.130 0.000 0.208 30 L C 2.586 179.340 176.870 -0.193 0.000 1.073 30 L CA 1.802 56.578 54.840 -0.107 0.000 0.745 30 L CB -0.585 41.413 42.059 -0.101 0.000 0.894 30 L HN 0.236 nan 8.230 nan 0.000 0.432 31 Q N -0.959 118.686 119.800 -0.258 0.000 2.135 31 Q HA -0.209 4.209 4.340 0.130 0.000 0.204 31 Q C 2.217 177.909 176.000 -0.514 0.000 0.981 31 Q CA 1.979 57.454 55.803 -0.547 0.000 0.856 31 Q CB -0.280 28.143 28.738 -0.525 0.000 0.902 31 Q HN 0.523 nan 8.270 nan 0.000 0.425 32 L N 0.043 121.197 121.223 -0.116 0.000 2.093 32 L HA -0.153 4.265 4.340 0.130 0.000 0.208 32 L C 2.752 179.649 176.870 0.044 0.000 1.085 32 L CA 1.520 56.415 54.840 0.092 0.000 0.755 32 L CB -1.044 41.083 42.059 0.114 0.000 0.904 32 L HN 0.407 nan 8.230 nan 0.000 0.435 33 T N -2.754 111.783 114.554 -0.028 0.000 2.821 33 T HA -0.111 4.317 4.350 0.130 0.000 0.267 33 T C 1.829 176.506 174.700 -0.038 0.000 1.046 33 T CA 1.197 63.285 62.100 -0.019 0.000 1.139 33 T CB -0.588 68.264 68.868 -0.027 0.000 0.871 33 T HN 0.070 nan 8.240 nan 0.000 0.454 34 V N -0.136 119.697 119.914 -0.135 0.000 2.307 34 V HA -0.093 4.105 4.120 0.130 0.000 0.245 34 V C 2.633 178.682 176.094 -0.075 0.000 1.045 34 V CA 1.465 63.659 62.300 -0.176 0.000 1.024 34 V CB -0.862 30.761 31.823 -0.333 0.000 0.651 34 V HN 0.563 nan 8.190 nan 0.000 0.449 35 W N 0.769 122.069 121.300 -0.000 0.000 2.338 35 W HA -0.096 4.564 4.660 -0.000 0.000 0.304 35 W C 2.537 179.056 176.519 -0.000 0.000 1.212 35 W CA 1.479 58.824 57.345 -0.000 0.000 1.264 35 W CB -1.586 27.874 29.460 -0.000 0.000 1.142 35 W HN 0.381 nan 8.180 nan 0.000 0.512 36 G N 0.482 109.402 108.800 0.200 0.000 2.421 36 G HA2 -0.243 3.794 3.960 0.130 0.000 0.216 36 G HA3 -0.243 3.794 3.960 0.130 0.000 0.216 36 G C 1.615 176.563 174.900 0.080 0.000 1.171 36 G CA 1.216 46.385 45.100 0.115 0.000 0.775 36 G HN 0.196 nan 8.290 nan 0.000 0.543 37 I N 0.458 121.064 120.570 0.061 0.000 2.163 37 I HA -0.201 4.047 4.170 0.130 0.000 0.243 37 I C 2.828 178.978 176.117 0.055 0.000 1.085 37 I CA 1.431 62.756 61.300 0.041 0.000 1.347 37 I CB -0.129 37.883 38.000 0.019 0.000 1.044 37 I HN 0.111 nan 8.210 nan 0.000 0.408 38 K N 0.166 120.616 120.400 0.084 0.000 2.147 38 K HA -0.201 4.197 4.320 0.130 0.000 0.205 38 K C 2.151 178.799 176.600 0.080 0.000 1.049 38 K CA 1.155 57.498 56.287 0.094 0.000 0.936 38 K CB -0.146 32.447 32.500 0.155 0.000 0.722 38 K HN 0.435 nan 8.250 nan 0.000 0.446 39 Q N 0.677 120.529 119.800 0.087 0.000 2.030 39 Q HA -0.154 4.264 4.340 0.130 0.000 0.204 39 Q C 2.255 178.279 176.000 0.040 0.000 0.986 39 Q CA 1.342 57.179 55.803 0.057 0.000 0.843 39 Q CB -0.182 28.591 28.738 0.058 0.000 0.904 39 Q HN 0.317 nan 8.270 nan 0.000 0.420 40 L N 0.468 121.715 121.223 0.039 0.000 2.046 40 L HA -0.247 4.171 4.340 0.130 0.000 0.208 40 L C 2.558 179.443 176.870 0.024 0.000 1.077 40 L CA 1.278 56.135 54.840 0.028 0.000 0.747 40 L CB -0.347 41.727 42.059 0.025 0.000 0.896 40 L HN 0.286 nan 8.230 nan 0.000 0.432 41 Q N -0.456 119.361 119.800 0.029 0.000 2.030 41 Q HA -0.250 4.168 4.340 0.130 0.000 0.204 41 Q C 2.442 178.455 176.000 0.023 0.000 0.986 41 Q CA 1.867 57.685 55.803 0.025 0.000 0.843 41 Q CB -0.345 28.410 28.738 0.029 0.000 0.904 41 Q HN 0.574 nan 8.270 nan 0.000 0.420 42 A N 1.143 123.979 122.820 0.027 0.000 1.892 42 A HA -0.275 4.123 4.320 0.130 0.000 0.218 42 A C 2.011 179.604 177.584 0.015 0.000 1.188 42 A CA 1.748 53.798 52.037 0.021 0.000 0.631 42 A CB -0.518 18.494 19.000 0.021 0.000 0.822 42 A HN 0.238 nan 8.150 nan 0.000 0.447 43 R N -0.509 120.000 120.500 0.016 0.000 2.062 43 R HA -0.053 4.365 4.340 0.130 0.000 0.231 43 R C 2.214 178.520 176.300 0.010 0.000 1.136 43 R CA 1.582 57.689 56.100 0.012 0.000 0.948 43 R CB -0.629 29.678 30.300 0.012 0.000 0.845 43 R HN 0.801 nan 8.270 nan 0.000 0.430 44 I N -0.271 120.306 120.570 0.011 0.000 3.241 44 I HA -0.026 4.222 4.170 0.130 0.000 0.280 44 I C 0.037 176.160 176.117 0.009 0.000 1.320 44 I CA 0.827 62.133 61.300 0.010 0.000 1.413 44 I CB 0.004 38.010 38.000 0.009 0.000 1.060 44 I HN -0.056 nan 8.210 nan 0.000 0.500 45 L N 0.000 121.229 121.223 0.010 0.000 2.949 45 L HA 0.000 4.418 4.340 0.130 0.000 0.249 45 L CA 0.000 54.845 54.840 0.009 0.000 0.813 45 L CB 0.000 42.065 42.059 0.010 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502