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 2qfa_1_C DATA FIRST_RESID 3 DATA SEQUENCE TTAPGPIHLL ELCDQKLMEF LCNMDNKDLV WLEEIQEEAE RMFTR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.660 174.700 -0.067 0.000 1.109 3 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 3 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 4 T N -0.845 113.631 114.554 -0.130 0.000 2.903 4 T HA 0.849 5.199 4.350 -0.001 0.000 0.299 4 T C 0.165 174.745 174.700 -0.201 0.000 1.093 4 T CA -0.554 61.425 62.100 -0.203 0.000 1.002 4 T CB 1.593 70.172 68.868 -0.483 0.000 1.127 4 T HN 1.545 nan 8.240 nan 0.000 0.488 5 A N 2.492 125.229 122.820 -0.139 0.000 2.425 5 A HA 0.656 4.976 4.320 -0.001 0.000 0.249 5 A C -2.266 175.256 177.584 -0.104 0.000 1.084 5 A CA -1.276 50.711 52.037 -0.084 0.000 0.781 5 A CB -0.939 18.049 19.000 -0.020 0.000 1.019 5 A HN 0.718 nan 8.150 nan 0.000 0.490 6 P HA 0.416 nan 4.420 nan 0.000 0.268 6 P C 0.456 177.792 177.300 0.061 0.000 1.208 6 P CA 1.524 64.616 63.100 -0.014 0.000 0.777 6 P CB 0.476 32.173 31.700 -0.005 0.000 0.875 7 G N 2.799 111.669 108.800 0.117 0.000 2.587 7 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.686 7 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.686 7 G C -2.408 172.610 174.900 0.198 0.000 1.236 7 G CA -0.510 44.665 45.100 0.125 0.000 0.820 7 G HN 0.330 nan 8.290 nan 0.000 0.645 8 P HA 0.067 nan 4.420 nan 0.000 0.227 8 P C 1.988 179.199 177.300 -0.149 0.000 1.161 8 P CA 0.700 63.763 63.100 -0.062 0.000 0.788 8 P CB 0.249 31.921 31.700 -0.046 0.000 0.822 9 I N 1.884 122.433 120.570 -0.034 0.000 2.335 9 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 9 I C 2.345 178.428 176.117 -0.057 0.000 1.129 9 I CA 1.638 62.917 61.300 -0.035 0.000 1.402 9 I CB -1.033 36.975 38.000 0.014 0.000 1.069 9 I HN 0.066 nan 8.210 nan 0.000 0.424 10 H N -0.932 118.138 119.070 0.000 0.000 2.543 10 H HA -0.087 4.469 4.556 -0.001 0.000 0.286 10 H C 1.871 177.199 175.328 0.001 0.000 1.037 10 H CA 1.408 57.457 56.048 0.001 0.000 1.250 10 H CB -0.977 28.786 29.762 0.002 0.000 1.373 10 H HN 0.399 nan 8.280 nan 0.000 0.580 11 L N 0.116 120.990 121.223 -0.580 0.000 2.127 11 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 11 L C 2.341 179.136 176.870 -0.125 0.000 1.089 11 L CA 0.996 55.625 54.840 -0.351 0.000 0.757 11 L CB -0.353 41.525 42.059 -0.302 0.000 0.899 11 L HN 0.371 nan 8.230 nan 0.000 0.434 12 L N -0.549 120.621 121.223 -0.088 0.000 1.976 12 L HA -0.245 4.095 4.340 -0.001 0.000 0.209 12 L C 2.631 179.497 176.870 -0.008 0.000 1.071 12 L CA 1.623 56.440 54.840 -0.038 0.000 0.746 12 L CB -0.555 41.488 42.059 -0.028 0.000 0.890 12 L HN 0.305 nan 8.230 nan 0.000 0.432 13 E N 0.258 120.466 120.200 0.013 0.000 2.077 13 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 13 E C 2.208 178.835 176.600 0.044 0.000 0.989 13 E CA 1.133 57.553 56.400 0.033 0.000 0.800 13 E CB 0.020 29.750 29.700 0.050 0.000 0.746 13 E HN 0.255 nan 8.360 nan 0.000 0.452 14 L N 0.439 121.701 121.223 0.065 0.000 2.056 14 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 14 L C 2.229 179.125 176.870 0.043 0.000 1.078 14 L CA 1.548 56.435 54.840 0.079 0.000 0.749 14 L CB -0.587 41.566 42.059 0.157 0.000 0.901 14 L HN 0.288 nan 8.230 nan 0.000 0.433 15 C N -0.434 118.876 119.300 0.018 0.000 2.440 15 C HA -0.108 4.352 4.460 -0.001 0.000 0.278 15 C C 2.437 177.431 174.990 0.007 0.000 1.295 15 C CA 0.837 59.857 59.018 0.003 0.000 1.738 15 C CB -1.008 26.721 27.740 -0.018 0.000 1.987 15 C HN 0.660 nan 8.230 nan 0.000 0.492 16 D N 0.100 120.506 120.400 0.010 0.000 2.117 16 D HA -0.183 4.457 4.640 -0.001 0.000 0.197 16 D C 2.305 178.621 176.300 0.027 0.000 0.987 16 D CA 1.231 55.240 54.000 0.015 0.000 0.829 16 D CB -0.304 40.504 40.800 0.014 0.000 0.961 16 D HN 0.554 nan 8.370 nan 0.000 0.460 17 Q N 0.051 119.870 119.800 0.032 0.000 2.084 17 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 17 Q C 1.906 177.935 176.000 0.048 0.000 0.978 17 Q CA 1.294 57.120 55.803 0.039 0.000 0.844 17 Q CB 0.068 28.829 28.738 0.039 0.000 0.898 17 Q HN 0.221 nan 8.270 nan 0.000 0.426 18 K N 0.092 120.520 120.400 0.047 0.000 2.097 18 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 18 K C 2.117 178.766 176.600 0.080 0.000 1.050 18 K CA 0.894 57.216 56.287 0.059 0.000 0.938 18 K CB -0.127 32.400 32.500 0.044 0.000 0.718 18 K HN 0.163 nan 8.250 nan 0.000 0.442 19 L N 0.956 122.211 121.223 0.053 0.000 2.027 19 L HA -0.134 4.206 4.340 -0.001 0.000 0.206 19 L C 2.014 178.959 176.870 0.125 0.000 1.074 19 L CA 1.705 56.581 54.840 0.060 0.000 0.745 19 L CB -0.319 41.746 42.059 0.010 0.000 0.898 19 L HN 0.130 nan 8.230 nan 0.000 0.433 20 M N -0.595 119.057 119.600 0.087 0.000 2.159 20 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 20 M C 2.160 178.516 176.300 0.093 0.000 1.063 20 M CA 1.512 56.862 55.300 0.083 0.000 1.110 20 M CB -1.152 31.480 32.600 0.054 0.000 1.374 20 M HN 0.388 nan 8.290 nan 0.000 0.411 21 E N -0.510 119.747 120.200 0.095 0.000 2.077 21 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 21 E C 1.850 178.510 176.600 0.101 0.000 0.989 21 E CA 1.168 57.617 56.400 0.080 0.000 0.800 21 E CB -0.340 29.402 29.700 0.070 0.000 0.746 21 E HN 0.423 nan 8.360 nan 0.000 0.452 22 F N 1.520 121.474 119.950 0.007 0.000 2.095 22 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 22 F C 1.886 177.690 175.800 0.008 0.000 1.104 22 F CA 1.397 59.401 58.000 0.006 0.000 1.232 22 F CB -0.061 38.942 39.000 0.005 0.000 0.987 22 F HN -0.084 nan 8.300 nan 0.000 0.475 23 L N -0.715 120.656 121.223 0.246 0.000 2.017 23 L HA -0.258 4.082 4.340 -0.001 0.000 0.208 23 L C 2.832 179.702 176.870 0.001 0.000 1.073 23 L CA 1.316 56.236 54.840 0.133 0.000 0.745 23 L CB -1.160 40.996 42.059 0.162 0.000 0.894 23 L HN 0.412 nan 8.230 nan 0.000 0.432 24 C N 0.550 119.857 119.300 0.011 0.000 2.429 24 C HA -0.178 4.282 4.460 -0.001 0.000 0.277 24 C C 2.710 177.672 174.990 -0.047 0.000 1.262 24 C CA 1.491 60.504 59.018 -0.008 0.000 1.733 24 C CB -0.980 26.765 27.740 0.008 0.000 2.010 24 C HN 0.646 nan 8.230 nan 0.000 0.483 25 N N -0.068 118.580 118.700 -0.087 0.000 2.120 25 N HA -0.121 4.619 4.740 -0.001 0.000 0.188 25 N C 1.860 177.276 175.510 -0.157 0.000 1.024 25 N CA 2.107 55.084 53.050 -0.123 0.000 0.852 25 N CB -0.324 38.068 38.487 -0.159 0.000 1.003 25 N HN 0.527 nan 8.380 nan 0.000 0.424 26 M N -0.015 119.443 119.600 -0.236 0.000 2.117 26 M HA -0.142 4.338 4.480 -0.001 0.000 0.262 26 M C 1.229 177.483 176.300 -0.076 0.000 1.065 26 M CA 1.324 56.508 55.300 -0.194 0.000 1.114 26 M CB -0.335 32.118 32.600 -0.245 0.000 1.361 26 M HN 0.188 nan 8.290 nan 0.000 0.408 27 D N 0.617 120.987 120.400 -0.049 0.000 2.106 27 D HA -0.156 4.484 4.640 -0.001 0.000 0.191 27 D C 1.412 177.711 176.300 -0.002 0.000 0.997 27 D CA 1.472 55.465 54.000 -0.011 0.000 0.834 27 D CB -0.631 40.167 40.800 -0.003 0.000 0.956 27 D HN 0.506 nan 8.370 nan 0.000 0.448 28 N N -0.369 118.323 118.700 -0.014 0.000 2.409 28 N HA -0.027 4.713 4.740 -0.001 0.000 0.179 28 N C 1.582 177.097 175.510 0.009 0.000 1.032 28 N CA 0.549 53.598 53.050 -0.001 0.000 0.898 28 N CB 0.515 38.996 38.487 -0.009 0.000 0.971 28 N HN 0.126 nan 8.380 nan 0.000 0.441 29 K N 0.183 120.581 120.400 -0.005 0.000 2.290 29 K HA 0.107 4.427 4.320 -0.001 0.000 0.225 29 K C 0.941 177.576 176.600 0.058 0.000 1.060 29 K CA 0.370 56.661 56.287 0.006 0.000 0.903 29 K CB 0.199 32.669 32.500 -0.049 0.000 1.158 29 K HN -0.004 nan 8.250 nan 0.000 0.460 30 D N 1.540 121.954 120.400 0.024 0.000 2.097 30 D HA -0.097 4.543 4.640 -0.001 0.000 0.197 30 D C 2.094 178.502 176.300 0.179 0.000 0.984 30 D CA 1.124 55.176 54.000 0.087 0.000 0.826 30 D CB 0.034 40.839 40.800 0.009 0.000 0.973 30 D HN 0.079 nan 8.370 nan 0.000 0.460 31 L N 0.795 122.077 121.223 0.098 0.000 2.093 31 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 31 L C 2.647 179.569 176.870 0.087 0.000 1.085 31 L CA 0.450 55.342 54.840 0.088 0.000 0.755 31 L CB -0.309 41.778 42.059 0.046 0.000 0.904 31 L HN -0.099 nan 8.230 nan 0.000 0.435 32 V N -0.934 119.033 119.914 0.088 0.000 2.343 32 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 32 V C 2.105 178.264 176.094 0.108 0.000 1.051 32 V CA 1.907 64.252 62.300 0.074 0.000 1.036 32 V CB -0.554 31.307 31.823 0.064 0.000 0.654 32 V HN 0.644 nan 8.190 nan 0.000 0.451 33 W N 0.454 121.746 121.300 -0.013 0.000 2.338 33 W HA -0.188 4.472 4.660 0.001 0.000 0.304 33 W C 2.106 178.623 176.519 -0.003 0.000 1.212 33 W CA 1.658 58.997 57.345 -0.009 0.000 1.264 33 W CB -0.253 29.200 29.460 -0.012 0.000 1.142 33 W HN 0.161 nan 8.180 nan 0.000 0.512 34 L N 0.769 121.984 121.223 -0.013 0.000 2.083 34 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 34 L C 2.717 179.454 176.870 -0.222 0.000 1.083 34 L CA 2.125 56.830 54.840 -0.225 0.000 0.752 34 L CB -1.140 40.912 42.059 -0.012 0.000 0.899 34 L HN 0.227 nan 8.230 nan 0.000 0.433 35 E N 0.566 120.698 120.200 -0.113 0.000 2.077 35 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 35 E C 1.738 178.258 176.600 -0.133 0.000 0.989 35 E CA 1.481 57.825 56.400 -0.094 0.000 0.800 35 E CB -0.272 29.403 29.700 -0.041 0.000 0.746 35 E HN 0.541 nan 8.360 nan 0.000 0.452 36 E N 0.463 120.562 120.200 -0.168 0.000 2.150 36 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 36 E C 2.175 178.618 176.600 -0.263 0.000 0.985 36 E CA 0.861 57.155 56.400 -0.178 0.000 0.814 36 E CB 0.002 29.617 29.700 -0.141 0.000 0.752 36 E HN 0.358 nan 8.360 nan 0.000 0.466 37 I N 1.176 121.474 120.570 -0.453 0.000 2.252 37 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 37 I C 2.599 178.582 176.117 -0.225 0.000 1.102 37 I CA 1.419 62.457 61.300 -0.437 0.000 1.385 37 I CB -0.912 36.670 38.000 -0.697 0.000 1.064 37 I HN 0.222 nan 8.210 nan 0.000 0.414 38 Q N 0.907 120.596 119.800 -0.185 0.000 2.084 38 Q HA -0.262 4.077 4.340 -0.001 0.000 0.202 38 Q C 2.201 178.163 176.000 -0.063 0.000 0.978 38 Q CA 1.972 57.717 55.803 -0.097 0.000 0.844 38 Q CB -0.081 28.610 28.738 -0.079 0.000 0.898 38 Q HN 0.491 nan 8.270 nan 0.000 0.426 39 E N -0.041 120.113 120.200 -0.077 0.000 2.077 39 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 39 E C 1.812 178.382 176.600 -0.050 0.000 0.989 39 E CA 1.465 57.833 56.400 -0.053 0.000 0.800 39 E CB -0.016 29.651 29.700 -0.055 0.000 0.746 39 E HN 0.357 nan 8.360 nan 0.000 0.452 40 E N 0.456 120.613 120.200 -0.073 0.000 2.077 40 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 40 E C 1.756 178.325 176.600 -0.052 0.000 0.989 40 E CA 1.515 57.873 56.400 -0.070 0.000 0.800 40 E CB -0.314 29.333 29.700 -0.088 0.000 0.746 40 E HN 0.335 nan 8.360 nan 0.000 0.452 41 A N 0.642 123.461 122.820 -0.002 0.000 1.930 41 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 41 A C 2.023 179.699 177.584 0.154 0.000 1.175 41 A CA 1.621 53.737 52.037 0.132 0.000 0.627 41 A CB -0.556 18.558 19.000 0.190 0.000 0.815 41 A HN 0.372 nan 8.150 nan 0.000 0.443 42 E N -0.712 119.528 120.200 0.067 0.000 2.077 42 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 42 E C 2.288 178.901 176.600 0.022 0.000 0.989 42 E CA 1.299 57.733 56.400 0.056 0.000 0.800 42 E CB -0.190 29.521 29.700 0.018 0.000 0.746 42 E HN 0.655 nan 8.360 nan 0.000 0.452 43 R N 0.885 121.372 120.500 -0.023 0.000 2.081 43 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 43 R C 2.361 178.597 176.300 -0.107 0.000 1.131 43 R CA 1.511 57.579 56.100 -0.054 0.000 0.960 43 R CB -0.177 30.086 30.300 -0.061 0.000 0.856 43 R HN 0.172 nan 8.270 nan 0.000 0.436 44 M N -0.620 118.858 119.600 -0.203 0.000 2.229 44 M HA -0.068 4.412 4.480 -0.001 0.000 0.264 44 M C 0.465 176.442 176.300 -0.538 0.000 1.063 44 M CA 1.668 56.697 55.300 -0.451 0.000 1.114 44 M CB 0.235 32.405 32.600 -0.717 0.000 1.387 44 M HN 0.185 nan 8.290 nan 0.000 0.420 45 F N -0.830 119.109 119.950 -0.019 0.000 2.752 45 F HA 0.217 4.743 4.527 -0.001 0.000 0.310 45 F C 1.316 177.107 175.800 -0.015 0.000 1.097 45 F CA 0.137 58.128 58.000 -0.016 0.000 1.238 45 F CB -0.083 38.906 39.000 -0.018 0.000 1.061 45 F HN 0.098 nan 8.300 nan 0.000 0.591 46 T N -1.537 113.096 114.554 0.132 0.000 2.922 46 T HA 0.735 5.085 4.350 -0.001 0.000 0.281 46 T C 0.112 174.833 174.700 0.034 0.000 1.005 46 T CA -0.782 61.363 62.100 0.075 0.000 0.982 46 T CB 2.040 70.944 68.868 0.059 0.000 1.158 46 T HN -0.219 nan 8.240 nan 0.000 0.566 47 R N 0.000 120.514 120.500 0.023 0.000 2.786 47 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 47 R CA 0.000 56.114 56.100 0.023 0.000 0.921 47 R CB 0.000 30.307 30.300 0.012 0.000 0.687 47 R HN 0.000 nan 8.270 nan 0.000 0.535