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 2emh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE RPYICTVCGK AFTDRSNLIK HQKIHTGEKP SGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 2 S N -0.824 114.874 115.700 -0.004 0.000 2.706 2 S HA 0.127 4.595 4.470 -0.005 0.000 0.270 2 S C -1.003 173.593 174.600 -0.006 0.000 1.163 2 S CA 0.102 58.299 58.200 -0.004 0.000 1.042 2 S CB 1.125 64.323 63.200 -0.004 0.000 1.079 2 S HN -0.055 8.253 8.310 -0.004 0.000 0.474 3 S N 4.153 119.849 115.700 -0.007 0.000 2.720 3 S HA 0.165 4.628 4.470 -0.010 0.000 0.278 3 S C -0.654 173.939 174.600 -0.011 0.000 1.172 3 S CA 0.435 58.630 58.200 -0.010 0.000 1.019 3 S CB 1.547 64.741 63.200 -0.010 0.000 1.049 3 S HN 0.025 8.331 8.310 -0.007 0.000 0.483 4 G N 2.934 111.726 108.800 -0.012 0.000 2.574 4 G HA2 0.287 4.240 3.960 -0.012 0.000 0.306 4 G HA3 0.287 4.240 3.960 -0.011 0.000 0.306 4 G C -1.114 173.775 174.900 -0.017 0.000 1.334 4 G CA 0.185 45.278 45.100 -0.013 0.000 0.954 4 G HN 0.245 8.527 8.290 -0.013 0.000 0.500 5 S N 1.097 116.787 115.700 -0.018 0.000 2.627 5 S HA 0.218 4.673 4.470 -0.025 0.000 0.283 5 S C 0.485 175.074 174.600 -0.019 0.000 1.127 5 S CA -1.091 57.096 58.200 -0.022 0.000 0.863 5 S CB 2.870 66.054 63.200 -0.027 0.000 1.121 5 S HN -0.268 8.033 8.310 -0.015 0.000 0.479 6 S N 0.762 116.450 115.700 -0.021 0.000 2.441 6 S HA -0.196 4.266 4.470 -0.013 0.000 0.242 6 S C 0.592 175.183 174.600 -0.014 0.000 1.018 6 S CA 1.015 59.206 58.200 -0.016 0.000 0.988 6 S CB 0.468 63.658 63.200 -0.017 0.000 0.778 6 S HN 0.210 8.504 8.310 -0.026 0.000 0.498 7 G N 0.474 109.264 108.800 -0.016 0.000 2.301 7 G HA2 -0.126 3.826 3.960 -0.013 0.000 0.194 7 G HA3 -0.126 3.827 3.960 -0.011 0.000 0.194 7 G C -1.195 173.696 174.900 -0.015 0.000 1.266 7 G CA -0.658 44.434 45.100 -0.014 0.000 1.210 7 G HN -0.363 7.851 8.290 -0.019 0.065 0.524 8 T N 3.286 117.833 114.554 -0.013 0.000 2.882 8 T HA 0.125 4.467 4.350 -0.014 0.000 0.287 8 T C -0.374 174.318 174.700 -0.014 0.000 1.014 8 T CA 0.488 62.580 62.100 -0.013 0.000 1.049 8 T CB 0.475 69.336 68.868 -0.011 0.000 1.001 8 T HN 0.066 8.299 8.240 -0.011 0.000 0.525 9 G N 1.963 110.754 108.800 -0.015 0.000 2.653 9 G HA2 -0.110 3.841 3.960 -0.015 0.000 0.656 9 G HA3 -0.110 3.841 3.960 -0.014 0.000 0.656 9 G C -2.301 172.588 174.900 -0.019 0.000 1.419 9 G CA -0.648 44.443 45.100 -0.016 0.000 0.862 9 G HN -0.099 8.182 8.290 -0.016 0.000 0.639 10 E N 0.490 120.678 120.200 -0.020 0.000 2.285 10 E HA 0.279 4.614 4.350 -0.024 0.000 0.254 10 E C -0.530 176.056 176.600 -0.023 0.000 1.011 10 E CA -1.053 55.333 56.400 -0.023 0.000 0.873 10 E CB 1.382 31.067 29.700 -0.024 0.000 1.229 10 E HN -0.093 8.255 8.360 -0.020 0.000 0.422 11 R N -0.026 120.461 120.500 -0.022 0.000 2.803 11 R HA 0.234 4.563 4.340 -0.017 0.000 0.276 11 R C -1.670 174.594 176.300 -0.060 0.000 0.978 11 R CA -1.641 54.450 56.100 -0.015 0.000 0.939 11 R CB 1.476 31.795 30.300 0.031 0.000 1.179 11 R HN 0.326 8.584 8.270 -0.021 0.000 0.472 12 P HA -0.029 4.245 4.420 -0.244 0.000 0.214 12 P C -0.534 176.558 177.300 -0.346 0.000 1.162 12 P CA 1.130 64.016 63.100 -0.357 0.000 0.874 12 P CB 0.546 31.836 31.700 -0.683 0.000 0.784 13 Y N -2.282 118.058 120.300 0.066 0.000 2.308 13 Y HA 0.025 4.612 4.550 0.062 0.000 0.329 13 Y C -1.257 174.720 175.900 0.129 0.000 1.111 13 Y CA -0.311 57.842 58.100 0.088 0.000 1.179 13 Y CB 0.889 39.406 38.460 0.095 0.000 1.201 13 Y HN -0.752 7.406 8.280 -0.202 0.000 0.483 14 I N 1.642 122.364 120.570 0.254 0.000 2.571 14 I HA 0.205 4.656 4.170 0.270 -0.119 0.286 14 I C -0.661 175.573 176.117 0.195 0.000 1.134 14 I CA -1.471 59.955 61.300 0.210 0.000 1.052 14 I CB 2.929 40.992 38.000 0.105 0.000 1.237 14 I HN -0.089 8.257 8.210 0.228 0.000 0.435 15 C N 9.294 128.749 119.300 0.259 0.000 2.421 15 C HA -0.081 4.483 4.460 0.174 0.000 0.401 15 C C 1.341 176.403 174.990 0.120 0.000 1.493 15 C CA 0.614 59.758 59.018 0.210 0.000 1.416 15 C CB -0.266 27.668 27.740 0.323 0.000 2.451 15 C HN 0.642 9.024 8.230 0.385 0.079 0.624 16 T N 6.599 121.196 114.554 0.072 0.000 3.500 16 T HA -0.027 4.343 4.350 0.035 0.000 0.244 16 T C -0.769 173.918 174.700 -0.021 0.000 0.962 16 T CA 1.313 63.430 62.100 0.029 0.000 0.932 16 T CB -0.816 68.067 68.868 0.025 0.000 1.096 16 T HN 0.124 8.410 8.240 0.077 0.000 0.617 17 V N 1.463 121.344 119.914 -0.056 0.000 3.102 17 V HA 0.097 4.128 4.120 -0.148 0.000 0.225 17 V C 0.251 176.260 176.094 -0.141 0.000 1.301 17 V CA 1.481 63.662 62.300 -0.198 0.000 1.308 17 V CB 1.539 33.023 31.823 -0.564 0.000 1.129 17 V HN -0.443 7.625 8.190 0.005 0.124 0.502 18 C N -2.866 116.418 119.300 -0.027 0.000 2.464 18 C HA 0.479 4.970 4.460 0.052 0.000 0.348 18 C C 0.743 175.782 174.990 0.083 0.000 1.367 18 C CA -0.350 58.722 59.018 0.091 0.000 2.012 18 C CB 3.153 31.068 27.740 0.292 0.000 2.434 18 C HN 0.053 8.302 8.230 0.033 0.000 0.536 19 G N 2.060 110.914 108.800 0.091 0.000 2.189 19 G HA2 -0.264 3.726 3.960 0.050 0.000 0.113 19 G HA3 -0.264 3.721 3.960 0.041 0.000 0.113 19 G C -1.769 173.154 174.900 0.038 0.000 1.038 19 G CA -0.281 44.852 45.100 0.056 0.000 0.704 19 G HN -0.125 8.240 8.290 0.125 0.000 0.490 20 K N -0.194 120.240 120.400 0.056 0.000 2.118 20 K HA 0.269 4.524 4.320 -0.107 0.000 0.254 20 K C -1.986 174.585 176.600 -0.048 0.000 0.961 20 K CA -1.297 54.950 56.287 -0.065 0.000 0.876 20 K CB 2.508 34.903 32.500 -0.176 0.000 1.077 20 K HN -0.535 7.790 8.250 0.125 0.000 0.440 21 A N 1.473 124.142 122.820 -0.252 0.000 2.311 21 A HA 0.265 4.742 4.320 0.087 -0.105 0.334 21 A C -1.247 176.066 177.584 -0.453 0.000 1.139 21 A CA -1.011 50.941 52.037 -0.142 0.000 0.830 21 A CB 2.178 21.119 19.000 -0.098 0.000 1.234 21 A HN 0.131 8.075 8.150 -0.343 0.000 0.483 22 F N -0.649 119.332 119.950 0.052 0.000 2.596 22 F HA 0.251 4.795 4.527 0.030 0.000 0.311 22 F C -0.153 175.751 175.800 0.173 0.000 1.116 22 F CA -0.028 58.015 58.000 0.071 0.000 0.957 22 F CB 3.955 42.979 39.000 0.040 0.000 1.250 22 F HN 0.453 8.927 8.300 0.290 0.000 0.444 23 T N 2.989 117.706 114.554 0.271 0.000 2.732 23 T HA -0.292 4.192 4.350 0.222 0.000 0.261 23 T C -0.856 174.059 174.700 0.358 0.000 1.040 23 T CA 3.271 65.519 62.100 0.247 0.000 1.145 23 T CB 0.309 69.257 68.868 0.133 0.000 0.866 23 T HN 0.101 8.459 8.240 0.198 0.000 0.427 24 D N -0.449 120.082 120.400 0.218 0.000 2.177 24 D HA 0.051 4.785 4.640 0.156 0.000 0.247 24 D C 0.710 176.857 176.300 -0.256 0.000 1.063 24 D CA -1.464 52.575 54.000 0.064 0.000 0.867 24 D CB 1.681 42.501 40.800 0.035 0.000 1.168 24 D HN -0.370 8.119 8.370 0.199 0.000 0.445 25 R N 6.889 126.939 120.500 -0.750 0.000 2.094 25 R HA -0.410 3.044 4.340 -1.476 0.000 0.239 25 R C 1.212 177.243 176.300 -0.449 0.000 1.137 25 R CA 3.774 59.260 56.100 -1.024 0.000 0.943 25 R CB -0.238 29.532 30.300 -0.883 0.000 0.850 25 R HN 0.626 8.556 8.270 -0.567 0.000 0.433 26 S N -1.262 114.276 115.700 -0.270 0.000 2.368 26 S HA -0.363 4.009 4.470 -0.163 0.000 0.226 26 S C 1.830 176.330 174.600 -0.166 0.000 1.044 26 S CA 4.860 62.959 58.200 -0.168 0.000 1.062 26 S CB -1.149 61.993 63.200 -0.097 0.000 0.931 26 S HN 0.331 8.494 8.310 -0.244 0.000 0.440 27 N N -0.409 118.217 118.700 -0.123 0.000 2.060 27 N HA -0.265 4.459 4.740 -0.027 0.000 0.195 27 N C 2.082 177.381 175.510 -0.352 0.000 1.028 27 N CA 2.787 55.796 53.050 -0.069 0.000 0.861 27 N CB -0.704 37.870 38.487 0.146 0.000 1.029 27 N HN 0.158 8.479 8.380 -0.098 0.000 0.428 28 L N 0.733 121.600 121.223 -0.594 0.000 1.989 28 L HA -0.312 2.581 4.340 -2.412 0.000 0.211 28 L C 1.320 177.873 176.870 -0.527 0.000 1.071 28 L CA 2.973 57.185 54.840 -1.047 0.000 0.749 28 L CB -0.286 41.423 42.059 -0.585 0.000 0.890 28 L HN -0.777 7.147 8.230 -0.377 0.080 0.431 29 I N -2.389 117.995 120.570 -0.310 0.000 2.194 29 I HA -0.694 3.390 4.170 -0.143 0.000 0.246 29 I C 2.088 178.118 176.117 -0.146 0.000 1.093 29 I CA 4.127 65.320 61.300 -0.179 0.000 1.355 29 I CB -0.528 37.388 38.000 -0.139 0.000 1.046 29 I HN -0.409 7.613 8.210 -0.314 0.000 0.413 30 K N -2.147 118.163 120.400 -0.149 0.000 2.147 30 K HA -0.343 3.929 4.320 -0.081 0.000 0.205 30 K C 2.508 179.058 176.600 -0.083 0.000 1.049 30 K CA 2.991 59.222 56.287 -0.093 0.000 0.936 30 K CB -0.165 32.302 32.500 -0.055 0.000 0.722 30 K HN -0.237 7.812 8.250 -0.180 0.093 0.446 31 H N 1.088 120.018 119.070 -0.232 0.000 2.357 31 H HA -0.139 4.374 4.556 -0.072 0.000 0.301 31 H C 2.160 177.393 175.328 -0.158 0.000 1.082 31 H CA 3.250 59.198 56.048 -0.167 0.000 1.342 31 H CB 0.092 29.706 29.762 -0.246 0.000 1.389 31 H HN -0.372 7.652 8.280 -0.194 0.139 0.511 32 Q N -1.419 118.288 119.800 -0.154 0.000 2.308 32 Q HA -0.377 4.002 4.340 0.065 0.000 0.209 32 Q C 1.584 177.470 176.000 -0.190 0.000 0.985 32 Q CA 2.915 58.669 55.803 -0.082 0.000 0.881 32 Q CB -0.422 28.329 28.738 0.020 0.000 0.917 32 Q HN -0.118 8.103 8.270 -0.081 0.000 0.443 33 K N -1.229 119.054 120.400 -0.196 0.000 2.362 33 K HA -0.281 3.976 4.320 -0.105 0.000 0.202 33 K C 2.495 178.970 176.600 -0.209 0.000 1.045 33 K CA 2.764 58.957 56.287 -0.156 0.000 0.936 33 K CB -0.353 32.075 32.500 -0.120 0.000 0.747 33 K HN -0.592 7.386 8.250 -0.179 0.165 0.467 34 I N -7.436 112.898 120.570 -0.393 0.000 2.703 34 I HA -0.064 3.951 4.170 -0.257 0.000 0.259 34 I C 0.955 176.856 176.117 -0.360 0.000 1.151 34 I CA 2.410 63.456 61.300 -0.424 0.000 1.470 34 I CB 0.415 38.043 38.000 -0.620 0.000 1.112 34 I HN 0.219 7.924 8.210 -0.536 0.183 0.437 35 H N -1.452 117.534 119.070 -0.140 0.000 2.482 35 H HA 0.088 4.610 4.556 -0.057 0.000 0.286 35 H C 1.390 176.686 175.328 -0.053 0.000 1.017 35 H CA 2.187 58.190 56.048 -0.075 0.000 1.322 35 H CB 0.468 30.197 29.762 -0.054 0.000 1.426 35 H HN -0.082 7.757 8.280 -0.537 0.119 0.546 36 T N -0.482 114.088 114.554 0.027 0.000 3.035 36 T HA -0.053 4.312 4.350 0.026 0.000 0.259 36 T C 0.095 174.786 174.700 -0.015 0.000 1.078 36 T CA 1.910 64.014 62.100 0.008 0.000 1.132 36 T CB 0.793 69.657 68.868 -0.006 0.000 0.900 36 T HN -0.151 8.073 8.240 -0.026 0.000 0.480 37 G N 1.456 110.231 108.800 -0.042 0.000 2.990 37 G HA2 0.465 4.409 3.960 -0.026 0.000 0.300 37 G HA3 0.465 4.397 3.960 -0.046 0.000 0.300 37 G C -1.575 173.295 174.900 -0.049 0.000 1.498 37 G CA -0.380 44.695 45.100 -0.041 0.000 1.074 37 G HN -0.702 7.450 8.290 -0.069 0.097 0.542 38 E N 1.215 121.396 120.200 -0.031 0.000 2.354 38 E HA 0.138 4.462 4.350 -0.043 0.000 0.203 38 E C -0.151 176.437 176.600 -0.019 0.000 0.841 38 E CA 0.322 56.705 56.400 -0.029 0.000 1.046 38 E CB 0.511 30.202 29.700 -0.015 0.000 1.040 38 E HN 0.310 8.658 8.360 -0.019 0.000 0.504 39 K N -0.004 120.388 120.400 -0.012 0.000 2.375 39 K HA 0.473 4.787 4.320 -0.010 0.000 0.249 39 K C -1.873 174.721 176.600 -0.009 0.000 0.942 39 K CA -2.235 54.046 56.287 -0.009 0.000 0.806 39 K CB 0.725 33.222 32.500 -0.004 0.000 1.227 39 K HN -0.118 8.126 8.250 -0.011 0.000 0.430 40 P HA 0.119 4.533 4.420 -0.010 0.000 0.274 40 P C -0.724 176.573 177.300 -0.006 0.000 1.260 40 P CA -0.726 62.369 63.100 -0.008 0.000 0.793 40 P CB 0.625 32.320 31.700 -0.008 0.000 1.048 41 S N -1.458 114.239 115.700 -0.006 0.000 2.962 41 S HA -0.146 4.321 4.470 -0.004 0.000 0.320 41 S C -0.293 174.304 174.600 -0.004 0.000 1.186 41 S CA 0.184 58.382 58.200 -0.004 0.000 1.180 41 S CB -0.787 62.410 63.200 -0.005 0.000 1.491 41 S HN 0.135 8.441 8.310 -0.007 0.000 0.556 42 G N 4.501 113.300 108.800 -0.003 0.000 3.135 42 G HA2 0.380 4.339 3.960 -0.002 0.000 0.278 42 G HA3 0.380 4.339 3.960 -0.002 0.000 0.278 42 G C -2.382 172.517 174.900 -0.001 0.000 1.302 42 G CA -0.554 44.544 45.100 -0.002 0.000 0.880 42 G HN -0.523 7.750 8.290 -0.003 0.014 0.574 43 P HA -0.009 4.410 4.420 -0.000 0.000 0.234 43 P C -0.142 177.158 177.300 0.000 0.000 1.167 43 P CA 0.107 63.207 63.100 -0.000 0.000 0.763 43 P CB 0.294 31.994 31.700 -0.000 0.000 0.835 44 S N 0.440 116.140 115.700 0.000 0.000 2.558 44 S HA -0.143 4.328 4.470 0.002 0.000 0.288 44 S C 0.228 174.829 174.600 0.002 0.000 1.318 44 S CA 0.128 58.328 58.200 0.001 0.000 1.056 44 S CB 0.623 63.823 63.200 0.001 0.000 0.853 44 S HN -0.225 8.009 8.310 -0.000 0.076 0.505 45 S N 5.187 120.889 115.700 0.003 0.000 2.525 45 S HA 0.171 4.642 4.470 0.002 0.000 0.242 45 S C 0.022 174.625 174.600 0.004 0.000 1.164 45 S CA -0.242 57.959 58.200 0.003 0.000 1.154 45 S CB -0.340 62.862 63.200 0.003 0.000 0.875 45 S HN 0.463 8.775 8.310 0.003 0.000 0.482 46 G N 0.000 108.803 108.800 0.005 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 46 G CA 0.000 45.105 45.100 0.008 0.000 0.502 46 G HN 0.000 8.225 8.290 0.004 0.067 0.925