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 2waq_1_Q DATA FIRST_RESID 38 DATA SEQUENCE IQIIELLMKN TEIWDNLLNG KISVDEAKRL FEDNYKDYEK RDSRR 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 38 I HA 0.000 nan 4.170 nan 0.000 0.288 38 I C 0.000 176.123 176.117 0.010 0.000 1.063 38 I CA 0.000 61.304 61.300 0.007 0.000 1.566 38 I CB 0.000 38.005 38.000 0.008 0.000 1.214 39 Q N 2.074 121.882 119.800 0.013 0.000 2.459 39 Q HA -0.136 4.204 4.340 0.000 0.000 0.314 39 Q C -0.126 175.890 176.000 0.026 0.000 1.432 39 Q CA 0.519 56.328 55.803 0.010 0.000 0.823 39 Q CB -1.315 27.422 28.738 -0.001 0.000 1.124 39 Q HN 0.663 nan 8.270 nan 0.000 0.392 40 I N -1.359 119.247 120.570 0.061 0.000 3.626 40 I HA 0.128 4.298 4.170 0.000 0.000 0.345 40 I C 1.289 177.518 176.117 0.186 0.000 1.502 40 I CA -0.197 61.158 61.300 0.093 0.000 1.135 40 I CB -0.136 37.908 38.000 0.075 0.000 1.456 40 I HN 0.284 nan 8.210 nan 0.000 0.460 41 I N 0.598 121.211 120.570 0.071 0.000 2.272 41 I HA -0.070 4.100 4.170 0.000 0.000 0.235 41 I C 2.072 178.168 176.117 -0.036 0.000 1.071 41 I CA 1.267 62.512 61.300 -0.091 0.000 1.374 41 I CB -0.097 37.770 38.000 -0.223 0.000 1.121 41 I HN 0.201 nan 8.210 nan 0.000 0.420 42 E N 0.505 120.699 120.200 -0.009 0.000 2.318 42 E HA -0.034 4.316 4.350 0.000 0.000 0.193 42 E C 2.002 178.647 176.600 0.074 0.000 0.998 42 E CA 0.475 56.893 56.400 0.030 0.000 0.859 42 E CB 0.137 29.845 29.700 0.014 0.000 0.812 42 E HN 0.225 nan 8.360 nan 0.000 0.492 43 L N -0.012 121.251 121.223 0.067 0.000 2.072 43 L HA -0.105 4.235 4.340 0.000 0.000 0.205 43 L C 1.848 178.761 176.870 0.071 0.000 1.079 43 L CA 1.159 56.034 54.840 0.058 0.000 0.752 43 L CB -0.185 41.895 42.059 0.036 0.000 0.906 43 L HN 0.143 nan 8.230 nan 0.000 0.436 44 L N -1.468 119.814 121.223 0.097 0.000 2.291 44 L HA -0.111 4.230 4.340 0.000 0.000 0.214 44 L C 2.297 179.273 176.870 0.176 0.000 1.120 44 L CA 1.320 56.216 54.840 0.094 0.000 0.799 44 L CB -0.431 41.671 42.059 0.071 0.000 0.925 44 L HN 0.245 nan 8.230 nan 0.000 0.446 45 M N -1.241 118.516 119.600 0.262 0.000 2.175 45 M HA -0.216 4.264 4.480 0.000 0.000 0.264 45 M C 2.264 178.748 176.300 0.306 0.000 1.063 45 M CA 1.513 57.097 55.300 0.473 0.000 1.119 45 M CB -0.302 32.596 32.600 0.496 0.000 1.377 45 M HN 0.116 nan 8.290 nan 0.000 0.415 46 K N 0.669 121.161 120.400 0.152 0.000 2.116 46 K HA -0.086 4.234 4.320 0.000 0.000 0.203 46 K C 1.361 177.984 176.600 0.039 0.000 1.052 46 K CA 1.280 57.606 56.287 0.065 0.000 0.952 46 K CB -0.013 32.520 32.500 0.055 0.000 0.729 46 K HN 0.387 nan 8.250 nan 0.000 0.446 47 N N -0.306 118.407 118.700 0.022 0.000 2.025 47 N HA -0.181 4.559 4.740 0.000 0.000 0.194 47 N C 1.723 177.181 175.510 -0.086 0.000 1.044 47 N CA 2.072 55.078 53.050 -0.073 0.000 0.851 47 N CB -0.297 38.098 38.487 -0.152 0.000 1.036 47 N HN 0.098 nan 8.380 nan 0.000 0.422 48 T N -0.074 114.465 114.554 -0.025 0.000 2.995 48 T HA -0.073 4.277 4.350 0.000 0.000 0.269 48 T C 1.593 176.341 174.700 0.080 0.000 1.091 48 T CA 0.936 63.052 62.100 0.027 0.000 1.128 48 T CB -0.109 68.802 68.868 0.072 0.000 0.891 48 T HN 0.231 nan 8.240 nan 0.000 0.492 49 E N -0.275 119.934 120.200 0.016 0.000 2.158 49 E HA 0.047 4.397 4.350 0.000 0.000 0.191 49 E C 1.958 178.571 176.600 0.023 0.000 0.982 49 E CA 0.602 56.968 56.400 -0.055 0.000 0.823 49 E CB -0.032 29.518 29.700 -0.249 0.000 0.766 49 E HN 0.576 nan 8.360 nan 0.000 0.468 50 I N -0.588 120.037 120.570 0.091 0.000 2.406 50 I HA -0.167 4.003 4.170 0.000 0.000 0.249 50 I C 1.474 177.729 176.117 0.231 0.000 1.122 50 I CA 0.472 61.857 61.300 0.142 0.000 1.431 50 I CB -0.210 37.890 38.000 0.167 0.000 1.087 50 I HN 0.257 nan 8.210 nan 0.000 0.424 51 W N 1.683 122.979 121.300 -0.007 0.000 2.525 51 W HA -0.172 4.488 4.660 -0.000 0.000 0.259 51 W C 2.154 178.672 176.519 -0.003 0.000 1.253 51 W CA 1.292 58.637 57.345 -0.000 0.000 1.262 51 W CB -0.667 28.799 29.460 0.009 0.000 1.122 51 W HN 0.278 nan 8.180 nan 0.000 0.607 52 D N -0.162 120.350 120.400 0.186 0.000 2.123 52 D HA -0.178 4.462 4.640 0.000 0.000 0.200 52 D C 1.554 177.880 176.300 0.044 0.000 0.976 52 D CA 1.433 55.489 54.000 0.094 0.000 0.831 52 D CB -0.306 40.531 40.800 0.061 0.000 0.974 52 D HN -0.129 nan 8.370 nan 0.000 0.469 53 N N -0.282 118.438 118.700 0.034 0.000 2.573 53 N HA -0.006 4.734 4.740 0.000 0.000 0.187 53 N C 0.766 176.266 175.510 -0.016 0.000 1.107 53 N CA 0.335 53.388 53.050 0.005 0.000 0.918 53 N CB -0.063 38.426 38.487 0.003 0.000 0.966 53 N HN 0.344 nan 8.380 nan 0.000 0.448 54 L N -0.345 120.858 121.223 -0.032 0.000 2.653 54 L HA 0.182 4.522 4.340 0.000 0.000 0.232 54 L C 0.523 177.358 176.870 -0.058 0.000 1.169 54 L CA 0.023 54.819 54.840 -0.074 0.000 0.951 54 L CB 0.130 42.094 42.059 -0.159 0.000 1.181 54 L HN 0.064 nan 8.230 nan 0.000 0.460 55 L N -0.650 120.557 121.223 -0.025 0.000 3.569 55 L HA 0.236 4.576 4.340 0.000 0.000 0.178 55 L C 1.192 178.056 176.870 -0.010 0.000 1.286 55 L CA 0.759 55.591 54.840 -0.014 0.000 0.952 55 L CB -0.089 41.973 42.059 0.006 0.000 1.540 55 L HN 0.273 nan 8.230 nan 0.000 0.661 56 N N -2.726 115.973 118.700 -0.002 0.000 2.216 56 N HA 0.180 4.920 4.740 0.000 0.000 0.282 56 N C 1.011 176.521 175.510 0.000 0.000 0.914 56 N CA 0.566 53.614 53.050 -0.002 0.000 0.805 56 N CB 0.293 38.780 38.487 0.000 0.000 1.883 56 N HN 0.297 nan 8.380 nan 0.000 0.871 57 G N 0.317 109.120 108.800 0.005 0.000 2.176 57 G HA2 -0.208 3.752 3.960 0.000 0.000 0.252 57 G HA3 -0.208 3.752 3.960 0.000 0.000 0.252 57 G C -0.800 174.102 174.900 0.005 0.000 1.024 57 G CA 0.537 45.639 45.100 0.005 0.000 0.755 57 G HN 0.427 nan 8.290 nan 0.000 0.507 58 K N -0.813 119.591 120.400 0.007 0.000 2.513 58 K HA 0.626 4.946 4.320 0.000 0.000 0.251 58 K C 1.324 177.930 176.600 0.009 0.000 0.939 58 K CA -0.392 55.898 56.287 0.006 0.000 0.793 58 K CB 1.661 34.163 32.500 0.003 0.000 1.241 58 K HN 0.423 nan 8.250 nan 0.000 0.431 59 I N 0.225 120.801 120.570 0.010 0.000 4.172 59 I HA -0.483 3.687 4.170 0.000 0.000 0.099 59 I C 1.502 177.629 176.117 0.017 0.000 0.511 59 I CA 2.097 63.404 61.300 0.012 0.000 1.179 59 I CB -1.293 36.713 38.000 0.010 0.000 1.046 59 I HN 0.696 nan 8.210 nan 0.000 0.184 60 S N 0.096 115.807 115.700 0.018 0.000 2.558 60 S HA 0.168 4.638 4.470 0.000 0.000 0.217 60 S C 1.412 176.029 174.600 0.028 0.000 0.975 60 S CA 0.658 58.873 58.200 0.025 0.000 0.912 60 S CB 0.784 64.000 63.200 0.026 0.000 0.776 60 S HN 0.407 nan 8.310 nan 0.000 0.526 61 V N 2.136 122.064 119.914 0.022 0.000 3.041 61 V HA -0.058 4.062 4.120 0.000 0.000 0.260 61 V C 1.406 177.517 176.094 0.028 0.000 1.105 61 V CA 1.703 64.016 62.300 0.022 0.000 1.125 61 V CB -0.474 31.357 31.823 0.013 0.000 0.730 61 V HN 0.462 nan 8.190 nan 0.000 0.479 62 D N -0.271 120.144 120.400 0.026 0.000 2.317 62 D HA -0.091 4.549 4.640 0.000 0.000 0.211 62 D C 1.825 178.147 176.300 0.036 0.000 0.966 62 D CA 1.016 55.033 54.000 0.028 0.000 0.876 62 D CB 0.362 41.175 40.800 0.021 0.000 0.927 62 D HN 0.650 nan 8.370 nan 0.000 0.519 63 E N 0.729 120.953 120.200 0.039 0.000 2.152 63 E HA 0.146 4.496 4.350 0.000 0.000 0.195 63 E C 2.109 178.746 176.600 0.063 0.000 0.934 63 E CA 0.313 56.740 56.400 0.045 0.000 0.869 63 E CB 0.034 29.758 29.700 0.040 0.000 0.842 63 E HN 0.050 nan 8.360 nan 0.000 0.472 64 A N 1.888 124.746 122.820 0.064 0.000 1.972 64 A HA -0.193 4.127 4.320 0.000 0.000 0.219 64 A C 1.936 179.588 177.584 0.114 0.000 1.169 64 A CA 1.411 53.497 52.037 0.081 0.000 0.635 64 A CB -0.270 18.766 19.000 0.061 0.000 0.810 64 A HN 0.010 nan 8.150 nan 0.000 0.446 65 K N -0.994 119.468 120.400 0.103 0.000 2.116 65 K HA -0.051 4.269 4.320 0.000 0.000 0.203 65 K C 2.326 179.038 176.600 0.186 0.000 1.052 65 K CA 1.037 57.419 56.287 0.158 0.000 0.952 65 K CB -0.099 32.460 32.500 0.098 0.000 0.729 65 K HN 0.504 nan 8.250 nan 0.000 0.446 66 R N 1.248 121.815 120.500 0.111 0.000 2.073 66 R HA -0.121 4.219 4.340 0.000 0.000 0.234 66 R C 2.081 178.430 176.300 0.082 0.000 1.134 66 R CA 1.193 57.341 56.100 0.079 0.000 0.952 66 R CB -0.303 30.028 30.300 0.051 0.000 0.850 66 R HN 0.001 nan 8.270 nan 0.000 0.433 67 L N 0.207 121.488 121.223 0.097 0.000 2.127 67 L HA -0.149 4.191 4.340 0.000 0.000 0.211 67 L C 2.202 179.149 176.870 0.128 0.000 1.089 67 L CA 1.474 56.369 54.840 0.091 0.000 0.757 67 L CB -0.520 41.592 42.059 0.089 0.000 0.899 67 L HN 0.254 nan 8.230 nan 0.000 0.434 68 F N 0.474 120.446 119.950 0.038 0.000 2.128 68 F HA -0.132 4.395 4.527 0.000 0.000 0.295 68 F C 2.365 178.220 175.800 0.091 0.000 1.100 68 F CA 1.336 59.371 58.000 0.059 0.000 1.260 68 F CB -0.105 38.927 39.000 0.053 0.000 1.009 68 F HN -0.036 nan 8.300 nan 0.000 0.476 69 E N 0.582 120.687 120.200 -0.159 0.000 2.338 69 E HA -0.131 4.219 4.350 0.000 0.000 0.197 69 E C 1.699 178.240 176.600 -0.099 0.000 1.007 69 E CA 1.051 57.308 56.400 -0.238 0.000 0.849 69 E CB -0.390 29.257 29.700 -0.088 0.000 0.774 69 E HN 0.431 nan 8.360 nan 0.000 0.506 70 D N -0.058 120.310 120.400 -0.055 0.000 2.097 70 D HA -0.110 4.530 4.640 0.000 0.000 0.197 70 D C 1.342 177.605 176.300 -0.061 0.000 0.984 70 D CA 0.825 54.805 54.000 -0.034 0.000 0.826 70 D CB -0.336 40.453 40.800 -0.018 0.000 0.973 70 D HN 0.142 nan 8.370 nan 0.000 0.460 71 N N -0.072 118.573 118.700 -0.091 0.000 2.223 71 N HA -0.173 4.568 4.740 0.000 0.000 0.185 71 N C 1.590 177.013 175.510 -0.146 0.000 1.016 71 N CA 0.472 53.434 53.050 -0.147 0.000 0.863 71 N CB -0.519 37.907 38.487 -0.102 0.000 0.983 71 N HN 0.309 nan 8.380 nan 0.000 0.429 72 Y N 1.344 121.544 120.300 -0.166 0.000 2.293 72 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 72 Y C 1.005 176.952 175.900 0.080 0.000 1.137 72 Y CA 1.123 59.236 58.100 0.022 0.000 1.202 72 Y CB 0.298 38.649 38.460 -0.182 0.000 0.990 72 Y HN -0.107 nan 8.280 nan 0.000 0.537 73 K N 0.336 120.810 120.400 0.122 0.000 2.520 73 K HA 0.057 4.377 4.320 0.000 0.000 0.205 73 K C -0.154 176.431 176.600 -0.024 0.000 1.035 73 K CA 0.476 56.804 56.287 0.069 0.000 1.188 73 K CB 0.221 32.752 32.500 0.052 0.000 0.894 73 K HN 0.401 nan 8.250 nan 0.000 0.497 74 D N -0.963 119.362 120.400 -0.126 0.000 2.423 74 D HA 0.026 4.666 4.640 0.000 0.000 0.212 74 D C 1.226 177.392 176.300 -0.223 0.000 1.060 74 D CA 0.284 54.155 54.000 -0.215 0.000 0.872 74 D CB 0.043 40.645 40.800 -0.330 0.000 1.012 74 D HN 0.111 nan 8.370 nan 0.000 0.503 75 Y N 1.859 122.087 120.300 -0.119 0.000 2.333 75 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 75 Y C 1.699 177.544 175.900 -0.092 0.000 1.144 75 Y CA 0.886 58.910 58.100 -0.127 0.000 1.228 75 Y CB -0.088 38.251 38.460 -0.201 0.000 0.985 75 Y HN 0.033 nan 8.280 nan 0.000 0.542 76 E N 1.349 121.584 120.200 0.059 0.000 2.335 76 E HA 0.064 4.414 4.350 0.000 0.000 0.191 76 E C -0.287 176.315 176.600 0.003 0.000 1.077 76 E CA -0.047 56.369 56.400 0.026 0.000 1.010 76 E CB -0.094 29.619 29.700 0.023 0.000 1.141 76 E HN 0.164 nan 8.360 nan 0.000 0.452 77 K N 0.824 121.217 120.400 -0.012 0.000 7.055 77 K HA -0.175 4.145 4.320 0.000 0.000 0.623 77 K C -1.282 175.304 176.600 -0.023 0.000 2.571 77 K CA 0.480 56.754 56.287 -0.021 0.000 1.982 77 K CB 0.031 32.524 32.500 -0.012 0.000 2.344 77 K HN 0.412 nan 8.250 nan 0.000 0.202 78 R N 1.464 121.947 120.500 -0.029 0.000 2.939 78 R HA 0.567 4.907 4.340 0.000 0.000 0.254 78 R C -0.427 175.860 176.300 -0.021 0.000 1.123 78 R CA -0.930 55.154 56.100 -0.026 0.000 1.020 78 R CB 1.094 31.374 30.300 -0.033 0.000 1.206 78 R HN 0.629 nan 8.270 nan 0.000 0.491 79 D N -1.083 119.306 120.400 -0.018 0.000 2.798 79 D HA 0.236 4.876 4.640 0.000 0.000 0.308 79 D C -0.929 175.362 176.300 -0.014 0.000 1.187 79 D CA -0.480 53.511 54.000 -0.015 0.000 1.033 79 D CB 1.894 42.687 40.800 -0.011 0.000 1.445 79 D HN 0.250 nan 8.370 nan 0.000 0.550 80 S N -0.750 114.943 115.700 -0.012 0.000 2.713 80 S HA 0.313 4.783 4.470 0.000 0.000 0.283 80 S C -0.083 174.511 174.600 -0.009 0.000 1.161 80 S CA -0.655 57.538 58.200 -0.011 0.000 0.999 80 S CB 1.051 64.245 63.200 -0.010 0.000 1.039 80 S HN 0.396 nan 8.310 nan 0.000 0.548 81 R N 2.153 122.649 120.500 -0.008 0.000 2.494 81 R HA 0.052 4.392 4.340 0.000 0.000 0.291 81 R C 0.435 176.731 176.300 -0.005 0.000 0.953 81 R CA 0.656 56.752 56.100 -0.006 0.000 1.098 81 R CB -0.162 30.134 30.300 -0.006 0.000 0.911 81 R HN 0.808 nan 8.270 nan 0.000 0.407 82 R N 0.000 120.497 120.500 -0.005 0.000 2.786 82 R HA 0.000 4.340 4.340 0.000 0.000 0.208 82 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 82 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 82 R HN 0.000 nan 8.270 nan 0.000 0.535