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 1m56_1_J DATA FIRST_RESID 10 DATA SEQUENCE GHVAGSMDIT QQEKTFAGFV RMVTWAAVVI VAALIFLALA NA 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.786 174.900 -0.190 0.000 0.946 10 G CA 0.000 44.997 45.100 -0.172 0.000 0.502 11 H N 0.106 119.174 119.070 -0.004 0.000 2.610 11 H HA 0.521 5.077 4.556 -0.000 0.000 0.336 11 H C -0.433 174.892 175.328 -0.004 0.000 1.087 11 H CA -0.176 55.869 56.048 -0.005 0.000 1.405 11 H CB 2.534 32.293 29.762 -0.005 0.000 1.460 11 H HN 0.073 nan 8.280 nan 0.000 0.538 12 V N 2.224 122.210 119.914 0.119 0.000 4.390 12 V HA 0.098 4.218 4.120 -0.000 0.000 0.446 12 V C 0.173 176.296 176.094 0.048 0.000 1.402 12 V CA -0.703 61.637 62.300 0.067 0.000 2.190 12 V CB 0.460 32.306 31.823 0.038 0.000 0.650 12 V HN 0.978 nan 8.190 nan 0.000 0.509 13 A N 0.793 123.647 122.820 0.056 0.000 2.520 13 A HA 0.553 4.873 4.320 -0.000 0.000 0.245 13 A C 1.635 179.229 177.584 0.016 0.000 1.072 13 A CA 1.303 53.359 52.037 0.032 0.000 0.761 13 A CB 0.067 19.081 19.000 0.024 0.000 1.004 13 A HN 2.124 nan 8.150 nan 0.000 0.499 14 G N 1.086 109.892 108.800 0.010 0.000 2.258 14 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.233 14 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.233 14 G C 1.203 176.106 174.900 0.005 0.000 1.006 14 G CA 0.783 45.886 45.100 0.004 0.000 0.620 14 G HN 1.479 nan 8.290 nan 0.000 0.511 15 S N 0.536 116.241 115.700 0.008 0.000 2.660 15 S HA 0.497 4.967 4.470 -0.000 0.000 0.227 15 S C 1.087 175.690 174.600 0.005 0.000 0.948 15 S CA 0.310 58.514 58.200 0.007 0.000 0.948 15 S CB -0.385 62.821 63.200 0.010 0.000 0.779 15 S HN 0.513 nan 8.310 nan 0.000 0.487 16 M N 1.752 121.354 119.600 0.003 0.000 2.255 16 M HA 0.189 4.669 4.480 -0.000 0.000 0.336 16 M C -0.357 175.944 176.300 0.001 0.000 1.135 16 M CA -0.190 55.110 55.300 0.001 0.000 1.145 16 M CB 0.672 33.271 32.600 -0.001 0.000 1.473 16 M HN 0.032 nan 8.290 nan 0.000 0.462 17 D N 3.377 123.777 120.400 0.001 0.000 2.317 17 D HA 0.215 4.855 4.640 -0.000 0.000 0.252 17 D C 0.034 176.335 176.300 0.002 0.000 1.174 17 D CA 0.094 54.095 54.000 0.003 0.000 0.866 17 D CB 0.326 41.127 40.800 0.003 0.000 1.127 17 D HN 0.568 nan 8.370 nan 0.000 0.467 18 I N 2.825 123.398 120.570 0.004 0.000 3.936 18 I HA -0.013 4.157 4.170 -0.000 0.000 0.330 18 I C 1.879 178.004 176.117 0.014 0.000 1.509 18 I CA -0.243 61.060 61.300 0.005 0.000 1.126 18 I CB 0.317 38.317 38.000 0.001 0.000 1.115 18 I HN 0.280 nan 8.210 nan 0.000 0.424 19 T N 1.020 115.583 114.554 0.014 0.000 2.635 19 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 19 T C 1.983 176.698 174.700 0.024 0.000 1.040 19 T CA 1.778 63.889 62.100 0.019 0.000 1.156 19 T CB -0.053 68.824 68.868 0.015 0.000 0.863 19 T HN 0.355 nan 8.240 nan 0.000 0.430 20 Q N 0.802 120.613 119.800 0.019 0.000 2.061 20 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 20 Q C 2.477 178.495 176.000 0.030 0.000 0.984 20 Q CA 1.616 57.431 55.803 0.021 0.000 0.846 20 Q CB -0.545 28.201 28.738 0.013 0.000 0.902 20 Q HN 0.619 nan 8.270 nan 0.000 0.421 21 Q N 0.932 120.746 119.800 0.024 0.000 2.061 21 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 21 Q C 1.990 178.033 176.000 0.072 0.000 0.984 21 Q CA 1.615 57.435 55.803 0.028 0.000 0.846 21 Q CB -0.182 28.554 28.738 -0.004 0.000 0.902 21 Q HN 0.488 nan 8.270 nan 0.000 0.421 22 E N 0.666 120.911 120.200 0.075 0.000 2.085 22 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 22 E C 1.912 178.586 176.600 0.123 0.000 0.994 22 E CA 1.274 57.748 56.400 0.123 0.000 0.801 22 E CB -0.158 29.595 29.700 0.088 0.000 0.743 22 E HN 0.267 nan 8.360 nan 0.000 0.453 23 K N 0.642 121.088 120.400 0.077 0.000 2.057 23 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 23 K C 2.181 178.826 176.600 0.075 0.000 1.049 23 K CA 1.746 58.067 56.287 0.058 0.000 0.931 23 K CB -0.075 32.447 32.500 0.037 0.000 0.714 23 K HN -0.031 nan 8.250 nan 0.000 0.440 24 T N 0.845 115.453 114.554 0.090 0.000 2.684 24 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 24 T C 1.343 176.165 174.700 0.202 0.000 1.036 24 T CA 1.506 63.675 62.100 0.115 0.000 1.148 24 T CB -0.397 68.524 68.868 0.088 0.000 0.863 24 T HN 0.303 nan 8.240 nan 0.000 0.436 25 F N 2.295 122.267 119.950 0.036 0.000 2.171 25 F HA 0.094 4.621 4.527 -0.000 0.000 0.300 25 F C 2.360 178.245 175.800 0.142 0.000 1.090 25 F CA 0.482 58.519 58.000 0.061 0.000 1.293 25 F CB -0.954 38.044 39.000 -0.003 0.000 1.013 25 F HN 0.143 nan 8.300 nan 0.000 0.486 26 A N 0.344 123.164 122.820 0.000 0.000 1.908 26 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 26 A C 2.556 180.104 177.584 -0.060 0.000 1.181 26 A CA 1.824 53.790 52.037 -0.118 0.000 0.627 26 A CB -1.733 17.241 19.000 -0.044 0.000 0.818 26 A HN 0.489 nan 8.150 nan 0.000 0.445 27 G N -1.267 107.548 108.800 0.026 0.000 2.414 27 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 27 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 27 G C 1.451 176.389 174.900 0.064 0.000 1.188 27 G CA 1.029 46.148 45.100 0.031 0.000 0.783 27 G HN 0.508 nan 8.290 nan 0.000 0.537 28 F N 1.482 121.433 119.950 0.002 0.000 2.045 28 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 28 F C 2.698 178.500 175.800 0.004 0.000 1.114 28 F CA 2.238 60.263 58.000 0.041 0.000 1.207 28 F CB -0.634 38.451 39.000 0.142 0.000 0.964 28 F HN 0.020 nan 8.300 nan 0.000 0.486 29 V N 1.035 120.982 119.914 0.055 0.000 2.252 29 V HA -0.384 3.736 4.120 -0.000 0.000 0.249 29 V C 2.544 178.554 176.094 -0.139 0.000 1.056 29 V CA 2.636 64.867 62.300 -0.115 0.000 1.022 29 V CB -0.701 30.965 31.823 -0.261 0.000 0.641 29 V HN 0.371 nan 8.190 nan 0.000 0.445 30 R N -0.926 119.518 120.500 -0.094 0.000 2.070 30 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 30 R C 2.366 178.652 176.300 -0.024 0.000 1.137 30 R CA 1.937 58.007 56.100 -0.050 0.000 0.945 30 R CB -0.440 29.835 30.300 -0.042 0.000 0.845 30 R HN 0.427 nan 8.270 nan 0.000 0.430 31 M N 0.667 120.228 119.600 -0.065 0.000 2.108 31 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 31 M C 2.023 178.326 176.300 0.005 0.000 1.066 31 M CA 1.544 56.823 55.300 -0.034 0.000 1.107 31 M CB 0.064 32.613 32.600 -0.085 0.000 1.356 31 M HN 0.027 nan 8.290 nan 0.000 0.406 32 V N -0.182 119.627 119.914 -0.175 0.000 2.261 32 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 32 V C 2.247 178.313 176.094 -0.047 0.000 1.047 32 V CA 2.397 64.594 62.300 -0.172 0.000 1.015 32 V CB -1.233 30.370 31.823 -0.366 0.000 0.642 32 V HN 0.529 nan 8.190 nan 0.000 0.446 33 T N -1.385 113.149 114.554 -0.033 0.000 2.635 33 T HA -0.313 4.037 4.350 -0.000 0.000 0.267 33 T C 1.382 176.110 174.700 0.047 0.000 1.040 33 T CA 2.317 64.418 62.100 0.002 0.000 1.156 33 T CB -0.445 68.427 68.868 0.006 0.000 0.863 33 T HN 0.681 nan 8.240 nan 0.000 0.430 34 W N 1.806 123.060 121.300 -0.076 0.000 2.301 34 W HA -0.239 4.421 4.660 0.000 0.000 0.325 34 W C 2.576 179.062 176.519 -0.055 0.000 1.250 34 W CA 2.019 59.329 57.345 -0.059 0.000 1.261 34 W CB -0.845 28.580 29.460 -0.058 0.000 1.157 34 W HN 0.292 nan 8.180 nan 0.000 0.473 35 A N 0.617 123.530 122.820 0.155 0.000 1.834 35 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 35 A C 2.171 179.664 177.584 -0.151 0.000 1.203 35 A CA 3.286 55.310 52.037 -0.022 0.000 0.621 35 A CB -1.830 17.222 19.000 0.087 0.000 0.841 35 A HN 0.642 nan 8.150 nan 0.000 0.446 36 A N -0.960 121.810 122.820 -0.084 0.000 1.906 36 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 36 A C 2.248 179.762 177.584 -0.117 0.000 1.282 36 A CA 2.818 54.805 52.037 -0.083 0.000 0.675 36 A CB -1.417 17.550 19.000 -0.056 0.000 0.838 36 A HN 0.717 nan 8.150 nan 0.000 0.469 37 V N -0.813 119.013 119.914 -0.146 0.000 2.515 37 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 37 V C 2.486 178.446 176.094 -0.224 0.000 1.058 37 V CA 1.694 63.900 62.300 -0.156 0.000 1.064 37 V CB -0.429 31.307 31.823 -0.146 0.000 0.675 37 V HN 0.399 nan 8.190 nan 0.000 0.461 38 V N -0.306 119.392 119.914 -0.359 0.000 2.515 38 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 38 V C 2.080 178.020 176.094 -0.257 0.000 1.058 38 V CA 1.890 63.931 62.300 -0.431 0.000 1.064 38 V CB -0.271 31.072 31.823 -0.799 0.000 0.675 38 V HN 0.445 nan 8.190 nan 0.000 0.461 39 I N -0.672 119.784 120.570 -0.191 0.000 2.193 39 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 39 I C 2.340 178.411 176.117 -0.077 0.000 1.084 39 I CA 1.056 62.289 61.300 -0.112 0.000 1.365 39 I CB -0.308 37.644 38.000 -0.081 0.000 1.064 39 I HN 0.116 nan 8.210 nan 0.000 0.410 40 V N 1.221 121.090 119.914 -0.075 0.000 2.287 40 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 40 V C 2.668 178.740 176.094 -0.037 0.000 1.053 40 V CA 2.123 64.394 62.300 -0.048 0.000 1.027 40 V CB -1.241 30.553 31.823 -0.048 0.000 0.646 40 V HN 0.518 nan 8.190 nan 0.000 0.447 41 A N -0.383 122.403 122.820 -0.056 0.000 2.070 41 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 41 A C 2.336 179.929 177.584 0.015 0.000 1.159 41 A CA 1.870 53.891 52.037 -0.026 0.000 0.656 41 A CB -0.530 18.438 19.000 -0.052 0.000 0.800 41 A HN 0.580 nan 8.150 nan 0.000 0.453 42 A N -0.140 122.670 122.820 -0.016 0.000 1.855 42 A HA 0.110 4.430 4.320 -0.000 0.000 0.213 42 A C 2.103 179.732 177.584 0.077 0.000 1.195 42 A CA 1.093 53.137 52.037 0.011 0.000 0.610 42 A CB -0.597 18.373 19.000 -0.050 0.000 0.837 42 A HN 0.411 nan 8.150 nan 0.000 0.444 43 L N -0.147 121.092 121.223 0.027 0.000 1.963 43 L HA -0.283 4.057 4.340 -0.000 0.000 0.220 43 L C 2.600 179.501 176.870 0.052 0.000 1.076 43 L CA 2.008 56.867 54.840 0.032 0.000 0.772 43 L CB -0.769 41.293 42.059 0.005 0.000 0.892 43 L HN 0.414 nan 8.230 nan 0.000 0.435 44 I N -0.891 119.702 120.570 0.038 0.000 2.113 44 I HA -0.424 3.746 4.170 -0.000 0.000 0.242 44 I C 2.534 178.679 176.117 0.047 0.000 1.057 44 I CA 1.862 63.178 61.300 0.028 0.000 1.314 44 I CB -0.525 37.487 38.000 0.020 0.000 1.022 44 I HN 0.210 nan 8.210 nan 0.000 0.408 45 F N 1.468 121.398 119.950 -0.033 0.000 2.015 45 F HA -0.340 4.187 4.527 -0.000 0.000 0.297 45 F C 2.332 178.118 175.800 -0.023 0.000 1.141 45 F CA 1.985 59.968 58.000 -0.028 0.000 1.192 45 F CB -0.680 38.302 39.000 -0.031 0.000 0.957 45 F HN -0.085 nan 8.300 nan 0.000 0.491 46 L N 0.903 122.327 121.223 0.334 0.000 2.010 46 L HA -0.293 4.047 4.340 -0.000 0.000 0.219 46 L C 2.616 179.485 176.870 -0.003 0.000 1.077 46 L CA 2.349 57.295 54.840 0.177 0.000 0.773 46 L CB -1.675 40.467 42.059 0.138 0.000 0.892 46 L HN 0.366 nan 8.230 nan 0.000 0.436 47 A N -0.801 122.014 122.820 -0.009 0.000 1.870 47 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 47 A C 2.282 179.812 177.584 -0.091 0.000 1.224 47 A CA 2.538 54.551 52.037 -0.039 0.000 0.650 47 A CB -1.175 17.807 19.000 -0.030 0.000 0.836 47 A HN 0.509 nan 8.150 nan 0.000 0.454 48 L N -1.127 120.005 121.223 -0.151 0.000 2.012 48 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 48 L C 3.028 179.754 176.870 -0.241 0.000 1.073 48 L CA 1.422 56.142 54.840 -0.201 0.000 0.748 48 L CB -0.506 41.394 42.059 -0.265 0.000 0.891 48 L HN 0.477 nan 8.230 nan 0.000 0.431 49 A N -1.090 121.519 122.820 -0.353 0.000 2.016 49 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 49 A C 1.911 179.425 177.584 -0.116 0.000 1.162 49 A CA 1.906 53.776 52.037 -0.278 0.000 0.662 49 A CB -0.307 18.465 19.000 -0.381 0.000 0.812 49 A HN 0.498 nan 8.150 nan 0.000 0.450 50 N N -2.315 116.340 118.700 -0.076 0.000 2.166 50 N HA 0.343 5.083 4.740 -0.000 0.000 0.222 50 N C 0.623 176.117 175.510 -0.026 0.000 1.282 50 N CA 0.519 53.551 53.050 -0.030 0.000 0.890 50 N CB 0.368 38.858 38.487 0.004 0.000 1.114 50 N HN 0.367 nan 8.380 nan 0.000 0.494 51 A N 0.000 122.801 122.820 -0.032 0.000 2.254 51 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 51 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 51 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 51 A HN 0.000 nan 8.150 nan 0.000 0.486