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 2q1k_1_C DATA FIRST_RESID 14 DATA SEQUENCE PVFARELHAQ LVQALGDVKR RLLRGGTQQQ YQQWQQEADA IEAGXNIIEK DATA SEQUENCE IK 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.315 177.300 0.025 0.000 1.155 14 P CA 0.000 63.127 63.100 0.045 0.000 0.800 14 P CB 0.000 31.722 31.700 0.036 0.000 0.726 15 V N -0.374 119.548 119.914 0.013 0.000 2.379 15 V HA -0.036 4.083 4.120 -0.001 0.000 0.243 15 V C 1.927 177.938 176.094 -0.138 0.000 1.035 15 V CA 1.487 63.729 62.300 -0.097 0.000 1.035 15 V CB -0.718 30.991 31.823 -0.191 0.000 0.673 15 V HN 0.087 nan 8.190 nan 0.000 0.457 16 F N 0.693 120.652 119.950 0.015 0.000 2.604 16 F HA 0.113 4.640 4.527 -0.001 0.000 0.298 16 F C 2.198 178.016 175.800 0.029 0.000 1.131 16 F CA 0.874 58.885 58.000 0.019 0.000 1.457 16 F CB -0.511 38.498 39.000 0.016 0.000 1.095 16 F HN 0.084 nan 8.300 nan 0.000 0.574 17 A N -0.267 122.656 122.820 0.171 0.000 1.903 17 A HA -0.056 4.263 4.320 -0.001 0.000 0.213 17 A C 2.323 179.974 177.584 0.112 0.000 1.185 17 A CA 0.662 52.779 52.037 0.133 0.000 0.628 17 A CB -0.394 18.666 19.000 0.101 0.000 0.830 17 A HN 0.182 nan 8.150 nan 0.000 0.446 18 R N -0.705 119.829 120.500 0.056 0.000 2.189 18 R HA -0.085 4.255 4.340 -0.001 0.000 0.223 18 R C 1.808 178.142 176.300 0.056 0.000 1.092 18 R CA 1.257 57.374 56.100 0.029 0.000 0.989 18 R CB -0.009 30.281 30.300 -0.017 0.000 0.876 18 R HN 0.534 nan 8.270 nan 0.000 0.457 19 E N 0.454 120.686 120.200 0.054 0.000 2.014 19 E HA -0.128 4.221 4.350 -0.001 0.000 0.190 19 E C 1.687 178.347 176.600 0.100 0.000 0.980 19 E CA 0.631 57.064 56.400 0.055 0.000 0.807 19 E CB -0.304 29.414 29.700 0.030 0.000 0.770 19 E HN 0.035 nan 8.360 nan 0.000 0.451 20 L N 1.082 122.383 121.223 0.129 0.000 1.971 20 L HA -0.249 4.090 4.340 -0.001 0.000 0.215 20 L C 2.353 179.285 176.870 0.103 0.000 1.072 20 L CA 2.120 57.027 54.840 0.111 0.000 0.758 20 L CB -0.976 41.150 42.059 0.111 0.000 0.889 20 L HN 0.407 nan 8.230 nan 0.000 0.433 21 H N -0.316 118.778 119.070 0.040 0.000 2.292 21 H HA -0.243 4.313 4.556 -0.001 0.000 0.292 21 H C 1.941 177.284 175.328 0.026 0.000 1.100 21 H CA 2.183 58.249 56.048 0.030 0.000 1.238 21 H CB -0.102 29.676 29.762 0.025 0.000 1.355 21 H HN 0.491 nan 8.280 nan 0.000 0.484 22 A N 1.115 124.068 122.820 0.222 0.000 1.972 22 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 22 A C 2.447 180.076 177.584 0.075 0.000 1.169 22 A CA 1.466 53.589 52.037 0.144 0.000 0.635 22 A CB -0.283 18.773 19.000 0.094 0.000 0.810 22 A HN 0.500 nan 8.150 nan 0.000 0.446 23 Q N -0.223 119.613 119.800 0.059 0.000 2.046 23 Q HA -0.064 4.276 4.340 -0.001 0.000 0.200 23 Q C 2.201 178.211 176.000 0.016 0.000 0.975 23 Q CA 1.207 57.032 55.803 0.037 0.000 0.836 23 Q CB -0.456 28.306 28.738 0.041 0.000 0.896 23 Q HN 0.704 nan 8.270 nan 0.000 0.428 24 L N 0.112 121.327 121.223 -0.014 0.000 2.093 24 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 24 L C 2.492 179.332 176.870 -0.050 0.000 1.085 24 L CA 0.557 55.368 54.840 -0.049 0.000 0.755 24 L CB -0.487 41.505 42.059 -0.112 0.000 0.904 24 L HN 0.023 nan 8.230 nan 0.000 0.435 25 V N -0.405 119.478 119.914 -0.052 0.000 2.332 25 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 25 V C 2.598 178.701 176.094 0.015 0.000 1.055 25 V CA 1.580 63.876 62.300 -0.007 0.000 1.038 25 V CB -0.465 31.398 31.823 0.067 0.000 0.651 25 V HN 0.497 nan 8.190 nan 0.000 0.450 26 Q N -0.518 119.295 119.800 0.022 0.000 2.167 26 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 26 Q C 2.419 178.434 176.000 0.025 0.000 0.970 26 Q CA 1.734 57.552 55.803 0.024 0.000 0.855 26 Q CB -0.658 28.096 28.738 0.026 0.000 0.911 26 Q HN 0.669 nan 8.270 nan 0.000 0.438 27 A N 1.039 123.873 122.820 0.023 0.000 1.858 27 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 27 A C 2.227 179.840 177.584 0.049 0.000 1.190 27 A CA 1.060 53.119 52.037 0.036 0.000 0.617 27 A CB -0.885 18.131 19.000 0.026 0.000 0.827 27 A HN 0.336 nan 8.150 nan 0.000 0.443 28 L N -0.634 120.609 121.223 0.033 0.000 2.051 28 L HA -0.238 4.102 4.340 -0.001 0.000 0.214 28 L C 2.697 179.591 176.870 0.041 0.000 1.076 28 L CA 1.454 56.319 54.840 0.041 0.000 0.758 28 L CB -0.725 41.348 42.059 0.024 0.000 0.890 28 L HN 0.542 nan 8.230 nan 0.000 0.433 29 G N -1.151 107.666 108.800 0.028 0.000 2.432 29 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 29 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 29 G C 1.167 176.072 174.900 0.008 0.000 1.135 29 G CA 0.728 45.838 45.100 0.016 0.000 0.767 29 G HN 0.347 nan 8.290 nan 0.000 0.550 30 D N 0.253 120.667 120.400 0.024 0.000 2.097 30 D HA -0.074 4.566 4.640 -0.001 0.000 0.197 30 D C 2.803 179.100 176.300 -0.004 0.000 0.984 30 D CA 0.729 54.739 54.000 0.017 0.000 0.826 30 D CB -0.291 40.544 40.800 0.059 0.000 0.973 30 D HN 0.181 nan 8.370 nan 0.000 0.460 31 V N 1.848 121.805 119.914 0.072 0.000 2.343 31 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 31 V C 2.421 178.503 176.094 -0.019 0.000 1.051 31 V CA 1.437 63.800 62.300 0.104 0.000 1.036 31 V CB -0.321 31.645 31.823 0.240 0.000 0.654 31 V HN 0.175 nan 8.190 nan 0.000 0.451 32 K N 0.061 120.461 120.400 0.000 0.000 2.009 32 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 32 K C 2.343 178.902 176.600 -0.069 0.000 1.049 32 K CA 1.548 57.826 56.287 -0.016 0.000 0.929 32 K CB -0.351 32.151 32.500 0.004 0.000 0.714 32 K HN 0.374 nan 8.250 nan 0.000 0.440 33 R N 0.693 121.144 120.500 -0.081 0.000 2.096 33 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 33 R C 2.410 178.597 176.300 -0.188 0.000 1.127 33 R CA 1.278 57.315 56.100 -0.106 0.000 0.968 33 R CB -0.187 30.064 30.300 -0.083 0.000 0.861 33 R HN 0.043 nan 8.270 nan 0.000 0.440 34 R N 1.327 121.649 120.500 -0.296 0.000 2.096 34 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 34 R C 1.803 177.810 176.300 -0.488 0.000 1.127 34 R CA 1.469 57.265 56.100 -0.507 0.000 0.968 34 R CB -0.705 29.000 30.300 -0.990 0.000 0.861 34 R HN 0.215 nan 8.270 nan 0.000 0.440 35 L N 0.226 121.223 121.223 -0.377 0.000 2.265 35 L HA -0.090 4.250 4.340 -0.001 0.000 0.215 35 L C 2.001 178.766 176.870 -0.175 0.000 1.117 35 L CA 0.757 55.425 54.840 -0.287 0.000 0.782 35 L CB -0.303 41.696 42.059 -0.100 0.000 0.914 35 L HN 0.240 nan 8.230 nan 0.000 0.441 36 L N -0.650 120.492 121.223 -0.136 0.000 2.376 36 L HA -0.079 4.260 4.340 -0.001 0.000 0.219 36 L C 2.145 178.962 176.870 -0.088 0.000 1.133 36 L CA 0.464 55.260 54.840 -0.074 0.000 0.816 36 L CB -0.293 41.729 42.059 -0.062 0.000 0.933 36 L HN 0.239 nan 8.230 nan 0.000 0.449 37 R N 0.498 120.906 120.500 -0.154 0.000 2.310 37 R HA 0.186 4.526 4.340 -0.001 0.000 0.202 37 R C 0.936 177.149 176.300 -0.146 0.000 0.933 37 R CA 0.597 56.612 56.100 -0.142 0.000 1.054 37 R CB -0.137 30.058 30.300 -0.176 0.000 0.985 37 R HN 0.329 nan 8.270 nan 0.000 0.489 38 G N 0.334 109.031 108.800 -0.171 0.000 2.740 38 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.250 38 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.250 38 G C 0.126 174.873 174.900 -0.256 0.000 1.358 38 G CA -0.283 44.720 45.100 -0.162 0.000 0.897 38 G HN 0.655 nan 8.290 nan 0.000 0.567 39 G N -2.898 105.831 108.800 -0.119 0.000 2.345 39 G HA2 0.704 4.664 3.960 -0.001 0.000 0.285 39 G HA3 0.704 4.664 3.960 -0.001 0.000 0.285 39 G C -0.030 174.931 174.900 0.102 0.000 1.297 39 G CA 0.672 45.733 45.100 -0.066 0.000 0.875 39 G HN 2.617 nan 8.290 nan 0.000 0.506 40 T N -1.463 113.155 114.554 0.107 0.000 2.874 40 T HA 0.428 4.777 4.350 -0.001 0.000 0.281 40 T C 1.286 176.145 174.700 0.264 0.000 0.994 40 T CA 0.277 62.474 62.100 0.161 0.000 1.015 40 T CB 1.553 70.480 68.868 0.099 0.000 1.028 40 T HN 0.453 nan 8.240 nan 0.000 0.523 41 Q N 0.298 120.228 119.800 0.216 0.000 2.173 41 Q HA -0.231 4.108 4.340 -0.001 0.000 0.208 41 Q C 2.197 178.316 176.000 0.199 0.000 0.989 41 Q CA 2.122 58.049 55.803 0.206 0.000 0.872 41 Q CB -0.660 28.132 28.738 0.090 0.000 0.909 41 Q HN 0.921 nan 8.270 nan 0.000 0.420 42 Q N 0.992 120.875 119.800 0.138 0.000 2.029 42 Q HA -0.243 4.096 4.340 -0.001 0.000 0.209 42 Q C 1.979 178.056 176.000 0.129 0.000 0.999 42 Q CA 2.396 58.261 55.803 0.104 0.000 0.857 42 Q CB -0.204 28.580 28.738 0.076 0.000 0.926 42 Q HN 0.484 nan 8.270 nan 0.000 0.415 43 Q N -1.565 118.324 119.800 0.148 0.000 2.084 43 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 43 Q C 2.021 178.168 176.000 0.245 0.000 0.978 43 Q CA 1.546 57.461 55.803 0.187 0.000 0.844 43 Q CB -0.260 28.553 28.738 0.124 0.000 0.898 43 Q HN 0.476 nan 8.270 nan 0.000 0.426 44 Y N 1.200 121.599 120.300 0.166 0.000 2.097 44 Y HA -0.315 4.234 4.550 -0.001 0.000 0.282 44 Y C 2.625 178.614 175.900 0.148 0.000 1.152 44 Y CA 1.892 60.082 58.100 0.151 0.000 1.136 44 Y CB -0.267 38.242 38.460 0.081 0.000 0.975 44 Y HN 0.190 nan 8.280 nan 0.000 0.498 45 Q N 0.044 120.004 119.800 0.266 0.000 2.061 45 Q HA -0.313 4.026 4.340 -0.001 0.000 0.204 45 Q C 2.296 178.350 176.000 0.090 0.000 0.984 45 Q CA 1.972 57.864 55.803 0.148 0.000 0.846 45 Q CB -0.184 28.613 28.738 0.099 0.000 0.902 45 Q HN 0.576 nan 8.270 nan 0.000 0.421 46 Q N -0.717 119.117 119.800 0.056 0.000 2.030 46 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 46 Q C 1.630 177.522 176.000 -0.180 0.000 0.986 46 Q CA 2.059 57.807 55.803 -0.092 0.000 0.843 46 Q CB -0.184 28.461 28.738 -0.156 0.000 0.904 46 Q HN 0.488 nan 8.270 nan 0.000 0.420 47 W N 0.481 121.780 121.300 -0.002 0.000 2.402 47 W HA -0.128 4.531 4.660 -0.000 0.000 0.286 47 W C 2.330 178.856 176.519 0.013 0.000 1.221 47 W CA 0.892 58.231 57.345 -0.010 0.000 1.257 47 W CB -0.088 29.346 29.460 -0.044 0.000 1.120 47 W HN 0.280 nan 8.180 nan 0.000 0.551 48 Q N -0.004 119.929 119.800 0.221 0.000 2.096 48 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 48 Q C 2.232 178.277 176.000 0.074 0.000 0.982 48 Q CA 1.747 57.641 55.803 0.152 0.000 0.850 48 Q CB -0.369 28.455 28.738 0.143 0.000 0.901 48 Q HN 0.382 nan 8.270 nan 0.000 0.422 49 Q N -0.142 119.673 119.800 0.025 0.000 2.181 49 Q HA -0.202 4.138 4.340 -0.001 0.000 0.205 49 Q C 1.913 177.889 176.000 -0.038 0.000 0.980 49 Q CA 0.793 56.586 55.803 -0.017 0.000 0.862 49 Q CB 0.029 28.737 28.738 -0.049 0.000 0.905 49 Q HN 0.282 nan 8.270 nan 0.000 0.429 50 E N 0.661 120.822 120.200 -0.066 0.000 2.051 50 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 50 E C 1.871 178.478 176.600 0.012 0.000 0.991 50 E CA 1.304 57.659 56.400 -0.075 0.000 0.799 50 E CB -0.173 29.451 29.700 -0.127 0.000 0.748 50 E HN 0.331 nan 8.360 nan 0.000 0.449 51 A N 1.325 124.185 122.820 0.067 0.000 1.972 51 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 51 A C 1.815 179.418 177.584 0.032 0.000 1.169 51 A CA 1.722 53.798 52.037 0.066 0.000 0.635 51 A CB -0.384 18.671 19.000 0.092 0.000 0.810 51 A HN 0.154 nan 8.150 nan 0.000 0.446 52 D N 0.001 120.415 120.400 0.023 0.000 2.264 52 D HA 0.002 4.641 4.640 -0.001 0.000 0.208 52 D C 2.109 178.408 176.300 -0.002 0.000 0.966 52 D CA 1.205 55.212 54.000 0.011 0.000 0.864 52 D CB -0.136 40.670 40.800 0.009 0.000 0.933 52 D HN 0.474 nan 8.370 nan 0.000 0.499 53 A N 0.860 123.674 122.820 -0.010 0.000 1.874 53 A HA -0.050 4.270 4.320 -0.001 0.000 0.214 53 A C 2.312 179.886 177.584 -0.017 0.000 1.189 53 A CA 0.504 52.529 52.037 -0.019 0.000 0.615 53 A CB -0.499 18.482 19.000 -0.032 0.000 0.830 53 A HN 0.116 nan 8.150 nan 0.000 0.443 54 I N -0.356 120.207 120.570 -0.012 0.000 2.252 54 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 54 I C 2.468 178.567 176.117 -0.029 0.000 1.102 54 I CA 1.446 62.735 61.300 -0.018 0.000 1.385 54 I CB -0.466 37.531 38.000 -0.004 0.000 1.064 54 I HN 0.417 nan 8.210 nan 0.000 0.414 55 E N 1.079 121.269 120.200 -0.016 0.000 2.077 55 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 55 E C 2.393 178.983 176.600 -0.017 0.000 0.989 55 E CA 1.312 57.702 56.400 -0.017 0.000 0.800 55 E CB -0.182 29.519 29.700 0.001 0.000 0.746 55 E HN 0.510 nan 8.360 nan 0.000 0.452 56 A N 1.780 124.593 122.820 -0.011 0.000 1.883 56 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 56 A C 1.708 179.284 177.584 -0.013 0.000 1.186 56 A CA 1.423 53.455 52.037 -0.009 0.000 0.624 56 A CB -1.334 17.661 19.000 -0.008 0.000 0.822 56 A HN 0.311 nan 8.150 nan 0.000 0.444 60 I N 1.373 121.954 120.570 0.018 0.000 2.252 60 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 60 I C 1.684 177.822 176.117 0.036 0.000 1.102 60 I CA 0.796 62.108 61.300 0.021 0.000 1.385 60 I CB -0.222 37.785 38.000 0.011 0.000 1.064 60 I HN 0.167 nan 8.210 nan 0.000 0.414 61 I N 1.213 121.812 120.570 0.048 0.000 2.076 61 I HA -0.339 3.830 4.170 -0.001 0.000 0.237 61 I C 2.586 178.756 176.117 0.088 0.000 1.059 61 I CA 1.759 63.108 61.300 0.081 0.000 1.317 61 I CB -1.140 36.938 38.000 0.130 0.000 1.037 61 I HN 0.401 nan 8.210 nan 0.000 0.398 62 E N 1.433 121.695 120.200 0.104 0.000 2.072 62 E HA -0.365 3.984 4.350 -0.001 0.000 0.218 62 E C 2.293 178.924 176.600 0.051 0.000 1.051 62 E CA 2.667 59.116 56.400 0.083 0.000 0.880 62 E CB -0.346 29.402 29.700 0.080 0.000 0.783 62 E HN 0.334 nan 8.360 nan 0.000 0.473 63 K N 0.071 120.496 120.400 0.042 0.000 2.173 63 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 63 K C 2.225 178.842 176.600 0.029 0.000 1.046 63 K CA 1.815 58.120 56.287 0.030 0.000 0.929 63 K CB -0.216 32.299 32.500 0.024 0.000 0.720 63 K HN 0.321 nan 8.250 nan 0.000 0.453 64 I N 1.285 121.876 120.570 0.035 0.000 2.193 64 I HA -0.211 3.959 4.170 -0.001 0.000 0.240 64 I C 1.376 177.515 176.117 0.037 0.000 1.084 64 I CA 0.862 62.183 61.300 0.035 0.000 1.365 64 I CB -0.178 37.847 38.000 0.042 0.000 1.064 64 I HN 0.247 nan 8.210 nan 0.000 0.410 65 K N 0.000 120.426 120.400 0.043 0.000 2.780 65 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 65 K CA 0.000 56.309 56.287 0.037 0.000 0.838 65 K CB 0.000 32.524 32.500 0.040 0.000 1.064 65 K HN 0.000 nan 8.250 nan 0.000 0.543