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 2qdo_1_B DATA FIRST_RESID 11 DATA SEQUENCE DLSFEQEFQM RVMEEQVSAM SLQEARELLL QASRLLMMKD NVIRSLVKRA DATA SEQUENCE AR 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.318 176.300 0.030 0.000 2.045 11 D CA 0.000 54.015 54.000 0.024 0.000 0.868 11 D CB 0.000 40.815 40.800 0.025 0.000 0.688 12 L N 2.367 123.609 121.223 0.031 0.000 2.410 12 L HA 0.183 4.521 4.340 -0.003 0.000 0.273 12 L C 1.409 178.314 176.870 0.057 0.000 1.152 12 L CA 0.459 55.320 54.840 0.035 0.000 0.855 12 L CB 1.092 43.167 42.059 0.026 0.000 1.129 12 L HN 0.385 nan 8.230 nan 0.000 0.463 13 S N 3.299 119.037 115.700 0.065 0.000 2.626 13 S HA 0.042 4.511 4.470 -0.003 0.000 0.257 13 S C 1.218 175.903 174.600 0.142 0.000 1.288 13 S CA -0.015 58.248 58.200 0.104 0.000 0.980 13 S CB 0.018 63.278 63.200 0.099 0.000 0.975 13 S HN 0.552 nan 8.310 nan 0.000 0.577 14 F N 1.170 121.142 119.950 0.036 0.000 2.134 14 F HA -0.037 4.489 4.527 -0.002 0.000 0.299 14 F C 2.185 178.034 175.800 0.081 0.000 1.097 14 F CA 1.958 59.984 58.000 0.044 0.000 1.264 14 F CB -0.274 38.736 39.000 0.016 0.000 1.001 14 F HN 0.637 nan 8.300 nan 0.000 0.479 15 E N 0.293 120.444 120.200 -0.082 0.000 2.072 15 E HA -0.168 4.180 4.350 -0.003 0.000 0.190 15 E C 2.179 178.773 176.600 -0.010 0.000 0.982 15 E CA 1.279 57.611 56.400 -0.114 0.000 0.803 15 E CB -0.352 29.359 29.700 0.018 0.000 0.755 15 E HN 0.550 nan 8.360 nan 0.000 0.453 16 Q N 0.354 120.159 119.800 0.009 0.000 2.020 16 Q HA -0.167 4.172 4.340 -0.003 0.000 0.202 16 Q C 2.009 178.001 176.000 -0.014 0.000 0.982 16 Q CA 1.140 56.946 55.803 0.006 0.000 0.838 16 Q CB -0.090 28.658 28.738 0.017 0.000 0.899 16 Q HN 0.213 nan 8.270 nan 0.000 0.423 17 E N 0.325 120.521 120.200 -0.006 0.000 2.118 17 E HA -0.192 4.157 4.350 -0.003 0.000 0.195 17 E C 1.696 178.279 176.600 -0.029 0.000 0.992 17 E CA 0.875 57.269 56.400 -0.009 0.000 0.804 17 E CB -0.252 29.463 29.700 0.025 0.000 0.741 17 E HN 0.347 nan 8.360 nan 0.000 0.458 18 F N 2.284 122.103 119.950 -0.218 0.000 2.134 18 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 18 F C 2.412 178.130 175.800 -0.137 0.000 1.097 18 F CA 1.572 59.435 58.000 -0.227 0.000 1.264 18 F CB 0.083 38.863 39.000 -0.367 0.000 1.001 18 F HN 0.002 nan 8.300 nan 0.000 0.479 19 Q N -0.579 119.074 119.800 -0.246 0.000 2.167 19 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 19 Q C 2.115 177.962 176.000 -0.255 0.000 0.970 19 Q CA 1.140 56.753 55.803 -0.317 0.000 0.855 19 Q CB -0.477 28.181 28.738 -0.134 0.000 0.911 19 Q HN 0.376 nan 8.270 nan 0.000 0.438 20 M N 1.078 120.580 119.600 -0.163 0.000 2.089 20 M HA -0.174 4.305 4.480 -0.003 0.000 0.257 20 M C 2.021 178.228 176.300 -0.154 0.000 1.071 20 M CA 1.651 56.880 55.300 -0.119 0.000 1.096 20 M CB -0.745 31.811 32.600 -0.072 0.000 1.330 20 M HN 0.065 nan 8.290 nan 0.000 0.403 21 R N -0.533 119.842 120.500 -0.208 0.000 2.091 21 R HA -0.072 4.266 4.340 -0.003 0.000 0.238 21 R C 2.187 178.336 176.300 -0.251 0.000 1.136 21 R CA 1.152 57.126 56.100 -0.210 0.000 0.959 21 R CB -1.103 29.067 30.300 -0.216 0.000 0.856 21 R HN 0.296 nan 8.270 nan 0.000 0.437 22 V N 0.073 119.761 119.914 -0.377 0.000 2.379 22 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 22 V C 2.215 178.202 176.094 -0.178 0.000 1.044 22 V CA 1.741 63.860 62.300 -0.301 0.000 1.036 22 V CB -0.399 31.203 31.823 -0.369 0.000 0.664 22 V HN 0.278 nan 8.190 nan 0.000 0.453 23 M N -0.476 119.027 119.600 -0.161 0.000 2.213 23 M HA -0.195 4.283 4.480 -0.003 0.000 0.263 23 M C 2.137 178.387 176.300 -0.084 0.000 1.062 23 M CA 1.756 56.994 55.300 -0.104 0.000 1.105 23 M CB -0.301 32.245 32.600 -0.089 0.000 1.385 23 M HN 0.376 nan 8.290 nan 0.000 0.417 24 E N -0.583 119.563 120.200 -0.090 0.000 2.106 24 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 24 E C 1.856 178.421 176.600 -0.060 0.000 0.984 24 E CA 0.994 57.354 56.400 -0.066 0.000 0.806 24 E CB -0.013 29.649 29.700 -0.064 0.000 0.750 24 E HN 0.362 nan 8.360 nan 0.000 0.458 25 E N 1.043 121.200 120.200 -0.072 0.000 2.106 25 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 25 E C 1.923 178.494 176.600 -0.049 0.000 0.984 25 E CA 1.228 57.593 56.400 -0.057 0.000 0.806 25 E CB 0.119 29.781 29.700 -0.064 0.000 0.750 25 E HN 0.238 nan 8.360 nan 0.000 0.458 26 Q N -0.565 119.201 119.800 -0.056 0.000 2.016 26 Q HA -0.096 4.243 4.340 -0.003 0.000 0.200 26 Q C 2.281 178.259 176.000 -0.036 0.000 0.978 26 Q CA 1.590 57.366 55.803 -0.045 0.000 0.833 26 Q CB -0.138 28.571 28.738 -0.049 0.000 0.895 26 Q HN 0.172 nan 8.270 nan 0.000 0.427 27 V N 1.628 121.519 119.914 -0.038 0.000 2.380 27 V HA -0.264 3.854 4.120 -0.003 0.000 0.251 27 V C 2.339 178.418 176.094 -0.025 0.000 1.063 27 V CA 2.047 64.329 62.300 -0.030 0.000 1.055 27 V CB -0.759 31.045 31.823 -0.032 0.000 0.657 27 V HN 0.488 nan 8.190 nan 0.000 0.455 28 S N -0.002 115.682 115.700 -0.027 0.000 2.603 28 S HA 0.184 4.653 4.470 -0.003 0.000 0.229 28 S C 1.404 175.993 174.600 -0.019 0.000 0.972 28 S CA 0.764 58.951 58.200 -0.022 0.000 0.935 28 S CB 0.028 63.215 63.200 -0.022 0.000 0.769 28 S HN 0.584 nan 8.310 nan 0.000 0.536 29 A N 0.199 123.007 122.820 -0.020 0.000 2.508 29 A HA 0.570 4.889 4.320 -0.003 0.000 0.257 29 A C 0.447 178.021 177.584 -0.016 0.000 1.226 29 A CA -0.512 51.514 52.037 -0.017 0.000 0.947 29 A CB -0.080 18.909 19.000 -0.018 0.000 1.079 29 A HN 0.541 nan 8.150 nan 0.000 0.531 30 M N 1.825 121.415 119.600 -0.017 0.000 2.235 30 M HA 0.263 4.742 4.480 -0.003 0.000 0.351 30 M C 0.823 177.116 176.300 -0.012 0.000 1.178 30 M CA -0.182 55.109 55.300 -0.015 0.000 1.143 30 M CB 1.253 33.843 32.600 -0.017 0.000 1.530 30 M HN 0.463 nan 8.290 nan 0.000 0.461 31 S N 2.759 118.453 115.700 -0.011 0.000 2.614 31 S HA 0.147 4.615 4.470 -0.003 0.000 0.265 31 S C 0.708 175.302 174.600 -0.009 0.000 1.303 31 S CA -0.849 57.346 58.200 -0.009 0.000 1.000 31 S CB 0.912 64.107 63.200 -0.008 0.000 0.935 31 S HN 0.779 nan 8.310 nan 0.000 0.551 32 L N 1.296 122.514 121.223 -0.008 0.000 2.083 32 L HA -0.057 4.281 4.340 -0.003 0.000 0.209 32 L C 2.483 179.348 176.870 -0.008 0.000 1.083 32 L CA 1.901 56.736 54.840 -0.008 0.000 0.752 32 L CB -1.365 40.690 42.059 -0.007 0.000 0.899 32 L HN 0.852 nan 8.230 nan 0.000 0.433 33 Q N -0.237 119.558 119.800 -0.007 0.000 1.975 33 Q HA -0.243 4.095 4.340 -0.003 0.000 0.205 33 Q C 2.256 178.252 176.000 -0.008 0.000 0.990 33 Q CA 2.301 58.100 55.803 -0.007 0.000 0.845 33 Q CB -0.472 28.262 28.738 -0.006 0.000 0.913 33 Q HN 0.551 nan 8.270 nan 0.000 0.420 34 E N -0.086 120.109 120.200 -0.009 0.000 2.033 34 E HA -0.274 4.075 4.350 -0.003 0.000 0.199 34 E C 1.973 178.566 176.600 -0.011 0.000 1.011 34 E CA 1.075 57.469 56.400 -0.010 0.000 0.815 34 E CB -0.237 29.456 29.700 -0.011 0.000 0.755 34 E HN 0.385 nan 8.360 nan 0.000 0.451 35 A N 1.105 123.919 122.820 -0.011 0.000 1.892 35 A HA -0.277 4.042 4.320 -0.003 0.000 0.218 35 A C 2.104 179.682 177.584 -0.011 0.000 1.188 35 A CA 1.952 53.982 52.037 -0.012 0.000 0.631 35 A CB -0.585 18.408 19.000 -0.012 0.000 0.822 35 A HN 0.158 nan 8.150 nan 0.000 0.447 36 R N -1.005 119.490 120.500 -0.009 0.000 2.073 36 R HA -0.055 4.284 4.340 -0.003 0.000 0.234 36 R C 2.632 178.927 176.300 -0.008 0.000 1.134 36 R CA 1.879 57.974 56.100 -0.008 0.000 0.952 36 R CB -0.630 29.666 30.300 -0.007 0.000 0.850 36 R HN 0.701 nan 8.270 nan 0.000 0.433 37 E N 1.071 121.267 120.200 -0.008 0.000 2.021 37 E HA -0.202 4.146 4.350 -0.003 0.000 0.200 37 E C 1.835 178.430 176.600 -0.008 0.000 1.015 37 E CA 1.626 58.021 56.400 -0.008 0.000 0.824 37 E CB -0.856 28.840 29.700 -0.007 0.000 0.762 37 E HN 0.086 nan 8.360 nan 0.000 0.454 38 L N 0.377 121.594 121.223 -0.010 0.000 2.187 38 L HA -0.045 4.294 4.340 -0.003 0.000 0.213 38 L C 2.616 179.479 176.870 -0.011 0.000 1.100 38 L CA 1.374 56.207 54.840 -0.011 0.000 0.765 38 L CB -0.648 41.403 42.059 -0.014 0.000 0.904 38 L HN 0.440 nan 8.230 nan 0.000 0.437 39 L N -1.482 119.734 121.223 -0.010 0.000 2.093 39 L HA -0.219 4.120 4.340 -0.003 0.000 0.208 39 L C 2.359 179.224 176.870 -0.008 0.000 1.085 39 L CA 1.279 56.113 54.840 -0.010 0.000 0.755 39 L CB -0.024 42.030 42.059 -0.009 0.000 0.904 39 L HN 0.269 nan 8.230 nan 0.000 0.435 40 L N -0.672 120.546 121.223 -0.007 0.000 2.005 40 L HA -0.264 4.075 4.340 -0.003 0.000 0.207 40 L C 2.646 179.512 176.870 -0.006 0.000 1.072 40 L CA 1.460 56.296 54.840 -0.006 0.000 0.744 40 L CB -0.627 41.428 42.059 -0.006 0.000 0.895 40 L HN 0.387 nan 8.230 nan 0.000 0.433 41 Q N 0.343 120.139 119.800 -0.007 0.000 2.112 41 Q HA -0.271 4.068 4.340 -0.003 0.000 0.206 41 Q C 2.230 178.226 176.000 -0.007 0.000 0.987 41 Q CA 2.094 57.893 55.803 -0.006 0.000 0.858 41 Q CB -0.126 28.608 28.738 -0.007 0.000 0.905 41 Q HN 0.501 nan 8.270 nan 0.000 0.420 42 A N 0.265 123.080 122.820 -0.008 0.000 1.908 42 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 42 A C 2.242 179.822 177.584 -0.007 0.000 1.181 42 A CA 1.890 53.922 52.037 -0.008 0.000 0.627 42 A CB -0.672 18.322 19.000 -0.011 0.000 0.818 42 A HN 0.492 nan 8.150 nan 0.000 0.445 43 S N -0.895 114.801 115.700 -0.006 0.000 2.423 43 S HA -0.129 4.339 4.470 -0.003 0.000 0.231 43 S C 1.988 176.586 174.600 -0.004 0.000 1.014 43 S CA 1.188 59.385 58.200 -0.005 0.000 0.965 43 S CB -0.290 62.907 63.200 -0.005 0.000 0.785 43 S HN 0.698 nan 8.310 nan 0.000 0.495 44 R N 1.246 121.744 120.500 -0.004 0.000 2.062 44 R HA 0.074 4.412 4.340 -0.003 0.000 0.229 44 R C 2.128 178.426 176.300 -0.003 0.000 1.128 44 R CA 0.939 57.037 56.100 -0.003 0.000 0.960 44 R CB -0.389 29.909 30.300 -0.003 0.000 0.855 44 R HN 0.330 nan 8.270 nan 0.000 0.432 45 L N 0.951 122.172 121.223 -0.004 0.000 2.079 45 L HA -0.208 4.131 4.340 -0.003 0.000 0.210 45 L C 2.510 179.378 176.870 -0.003 0.000 1.081 45 L CA 1.164 56.002 54.840 -0.003 0.000 0.752 45 L CB -0.384 41.672 42.059 -0.004 0.000 0.896 45 L HN 0.315 nan 8.230 nan 0.000 0.433 46 L N -1.085 120.136 121.223 -0.003 0.000 2.012 46 L HA -0.291 4.047 4.340 -0.003 0.000 0.210 46 L C 2.693 179.562 176.870 -0.002 0.000 1.073 46 L CA 1.544 56.383 54.840 -0.002 0.000 0.748 46 L CB -0.359 41.698 42.059 -0.003 0.000 0.891 46 L HN 0.315 nan 8.230 nan 0.000 0.431 47 M N -1.282 118.317 119.600 -0.002 0.000 2.108 47 M HA -0.269 4.209 4.480 -0.003 0.000 0.261 47 M C 2.391 178.691 176.300 -0.001 0.000 1.066 47 M CA 1.877 57.177 55.300 -0.001 0.000 1.107 47 M CB -0.265 32.334 32.600 -0.001 0.000 1.356 47 M HN 0.262 nan 8.290 nan 0.000 0.406 48 M N -0.369 119.230 119.600 -0.001 0.000 2.117 48 M HA -0.231 4.247 4.480 -0.003 0.000 0.262 48 M C 2.023 178.323 176.300 0.000 0.000 1.065 48 M CA 1.763 57.063 55.300 -0.000 0.000 1.114 48 M CB -0.412 32.187 32.600 -0.001 0.000 1.361 48 M HN 0.131 nan 8.290 nan 0.000 0.408 49 K N 0.051 120.451 120.400 0.000 0.000 2.097 49 K HA -0.136 4.182 4.320 -0.003 0.000 0.205 49 K C 1.544 178.144 176.600 0.001 0.000 1.050 49 K CA 1.109 57.397 56.287 0.001 0.000 0.938 49 K CB -0.202 32.299 32.500 0.001 0.000 0.718 49 K HN 0.323 nan 8.250 nan 0.000 0.442 50 D N 0.766 121.167 120.400 0.001 0.000 2.178 50 D HA -0.115 4.524 4.640 -0.003 0.000 0.201 50 D C 1.546 177.846 176.300 0.001 0.000 0.980 50 D CA 0.882 54.882 54.000 0.001 0.000 0.842 50 D CB -0.088 40.712 40.800 0.000 0.000 0.948 50 D HN 0.169 nan 8.370 nan 0.000 0.472 51 N N 0.468 119.168 118.700 0.001 0.000 2.106 51 N HA -0.104 4.634 4.740 -0.003 0.000 0.188 51 N C 2.124 177.635 175.510 0.001 0.000 1.029 51 N CA 0.426 53.476 53.050 0.001 0.000 0.848 51 N CB -0.552 37.935 38.487 0.001 0.000 1.007 51 N HN 0.053 nan 8.380 nan 0.000 0.423 52 V N 1.850 121.765 119.914 0.001 0.000 2.332 52 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 52 V C 2.242 178.337 176.094 0.002 0.000 1.055 52 V CA 1.247 63.548 62.300 0.002 0.000 1.038 52 V CB -0.376 31.448 31.823 0.002 0.000 0.651 52 V HN 0.237 nan 8.190 nan 0.000 0.450 53 I N -0.706 119.866 120.570 0.002 0.000 2.315 53 I HA -0.218 3.951 4.170 -0.003 0.000 0.248 53 I C 2.699 178.817 176.117 0.002 0.000 1.117 53 I CA 1.423 62.725 61.300 0.003 0.000 1.404 53 I CB -0.368 37.633 38.000 0.003 0.000 1.071 53 I HN 0.186 nan 8.210 nan 0.000 0.419 54 R N 0.393 120.894 120.500 0.002 0.000 2.105 54 R HA -0.154 4.185 4.340 -0.003 0.000 0.239 54 R C 2.399 178.700 176.300 0.002 0.000 1.135 54 R CA 1.677 57.779 56.100 0.002 0.000 0.967 54 R CB -0.026 30.275 30.300 0.001 0.000 0.861 54 R HN 0.236 nan 8.270 nan 0.000 0.442 55 S N 0.555 116.256 115.700 0.002 0.000 2.343 55 S HA -0.108 4.360 4.470 -0.003 0.000 0.212 55 S C 1.736 176.337 174.600 0.002 0.000 1.033 55 S CA 0.984 59.185 58.200 0.002 0.000 1.004 55 S CB -0.318 62.883 63.200 0.002 0.000 0.977 55 S HN 0.152 nan 8.310 nan 0.000 0.427 56 L N 1.637 122.861 121.223 0.002 0.000 2.113 56 L HA -0.173 4.165 4.340 -0.003 0.000 0.221 56 L C 2.329 179.200 176.870 0.003 0.000 1.084 56 L CA 1.459 56.301 54.840 0.003 0.000 0.787 56 L CB -1.750 40.311 42.059 0.003 0.000 0.893 56 L HN 0.178 nan 8.230 nan 0.000 0.440 57 V N -0.680 119.235 119.914 0.002 0.000 2.358 57 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 57 V C 2.544 178.639 176.094 0.002 0.000 1.047 57 V CA 1.667 63.969 62.300 0.002 0.000 1.035 57 V CB -0.518 31.307 31.823 0.002 0.000 0.658 57 V HN 0.412 nan 8.190 nan 0.000 0.452 58 K N 1.849 122.250 120.400 0.002 0.000 2.228 58 K HA -0.181 4.138 4.320 -0.003 0.000 0.205 58 K C 1.396 177.997 176.600 0.002 0.000 1.045 58 K CA 1.663 57.951 56.287 0.002 0.000 0.931 58 K CB -0.475 32.026 32.500 0.002 0.000 0.727 58 K HN 0.454 nan 8.250 nan 0.000 0.458 59 R N 0.329 120.830 120.500 0.002 0.000 4.154 59 R HA 0.472 4.810 4.340 -0.003 0.000 0.186 59 R C 0.782 177.083 176.300 0.002 0.000 1.750 59 R CA 0.569 56.670 56.100 0.002 0.000 1.431 59 R CB -0.844 29.458 30.300 0.002 0.000 1.383 59 R HN 0.397 nan 8.270 nan 0.000 0.788 60 A N -0.068 122.754 122.820 0.002 0.000 2.431 60 A HA 0.600 4.918 4.320 -0.003 0.000 0.239 60 A C 1.317 178.901 177.584 0.002 0.000 1.230 60 A CA 0.546 52.584 52.037 0.002 0.000 0.928 60 A CB 0.382 19.383 19.000 0.002 0.000 1.006 60 A HN 1.088 nan 8.150 nan 0.000 0.520 61 A N 1.320 124.140 122.820 0.002 0.000 2.671 61 A HA 0.650 4.968 4.320 -0.003 0.000 0.306 61 A C 0.454 178.038 177.584 0.001 0.000 1.473 61 A CA -0.063 51.975 52.037 0.001 0.000 1.155 61 A CB -0.219 18.782 19.000 0.001 0.000 1.123 61 A HN 0.320 nan 8.150 nan 0.000 0.545 62 R N 0.000 120.501 120.500 0.001 0.000 2.786 62 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 62 R CA 0.000 56.101 56.100 0.001 0.000 0.921 62 R CB 0.000 30.301 30.300 0.002 0.000 0.687 62 R HN 0.000 nan 8.270 nan 0.000 0.535