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 2eor_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYNCEECGK AFIHDSQLQE HQRIHTGEKP 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 2.691 118.389 115.700 -0.004 0.000 2.393 2 S HA -0.215 4.253 4.470 -0.004 0.000 0.234 2 S C 0.573 175.170 174.600 -0.004 0.000 1.064 2 S CA 1.641 59.838 58.200 -0.004 0.000 1.088 2 S CB 0.244 63.441 63.200 -0.005 0.000 0.939 2 S HN 0.126 8.434 8.310 -0.004 0.000 0.448 3 S N -1.444 114.253 115.700 -0.005 0.000 3.682 3 S HA -0.201 4.266 4.470 -0.005 0.000 0.354 3 S C -0.574 174.023 174.600 -0.005 0.000 1.034 3 S CA 0.551 58.748 58.200 -0.005 0.000 1.084 3 S CB -0.613 62.585 63.200 -0.003 0.000 0.903 3 S HN -0.026 8.275 8.310 -0.005 0.005 0.470 4 G N -2.834 105.962 108.800 -0.006 0.000 2.470 4 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.286 4 G HA3 -0.184 3.771 3.960 -0.007 0.000 0.286 4 G C -0.220 174.677 174.900 -0.006 0.000 1.115 4 G CA -0.079 45.017 45.100 -0.007 0.000 1.122 4 G HN -0.267 8.013 8.290 -0.007 0.006 0.522 5 S N -0.569 115.128 115.700 -0.006 0.000 2.412 5 S HA -0.040 4.427 4.470 -0.005 0.000 0.223 5 S C 0.820 175.417 174.600 -0.005 0.000 1.048 5 S CA 0.765 58.962 58.200 -0.005 0.000 0.954 5 S CB 1.025 64.222 63.200 -0.004 0.000 0.840 5 S HN -0.176 8.131 8.310 -0.006 0.000 0.503 6 S N -0.453 115.244 115.700 -0.005 0.000 2.562 6 S HA 0.129 4.595 4.470 -0.005 0.000 0.274 6 S C -0.747 173.850 174.600 -0.006 0.000 1.160 6 S CA -0.466 57.731 58.200 -0.005 0.000 0.933 6 S CB 0.687 63.884 63.200 -0.005 0.000 1.100 6 S HN -0.317 7.990 8.310 -0.006 0.000 0.468 7 G N 4.547 113.343 108.800 -0.006 0.000 2.291 7 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.249 7 G HA3 -0.037 3.919 3.960 -0.007 0.000 0.249 7 G C -1.329 173.567 174.900 -0.007 0.000 1.340 7 G CA -0.075 45.022 45.100 -0.006 0.000 1.017 7 G HN 0.047 8.334 8.290 -0.006 0.000 0.470 8 T N -1.192 113.357 114.554 -0.007 0.000 3.053 8 T HA 0.155 4.501 4.350 -0.008 0.000 0.363 8 T C 0.167 174.861 174.700 -0.011 0.000 1.239 8 T CA -0.699 61.397 62.100 -0.008 0.000 1.071 8 T CB -0.302 68.562 68.868 -0.006 0.000 1.089 8 T HN 0.131 8.366 8.240 -0.008 0.000 0.527 9 G N 4.683 113.477 108.800 -0.011 0.000 3.948 9 G HA2 -0.024 3.926 3.960 -0.017 0.000 0.300 9 G HA3 -0.024 3.927 3.960 -0.014 0.000 0.300 9 G C -1.911 172.982 174.900 -0.013 0.000 1.318 9 G CA 0.781 45.873 45.100 -0.014 0.000 0.768 9 G HN 0.262 8.546 8.290 -0.010 0.000 0.504 10 E N 1.241 121.433 120.200 -0.012 0.000 2.392 10 E HA 0.246 4.590 4.350 -0.009 0.000 0.279 10 E C -1.795 174.801 176.600 -0.006 0.000 0.964 10 E CA -0.834 55.560 56.400 -0.011 0.000 0.777 10 E CB 2.771 32.463 29.700 -0.014 0.000 1.249 10 E HN -0.208 8.145 8.360 -0.012 0.000 0.449 11 K N 2.612 123.012 120.400 0.001 0.000 2.523 11 K HA 0.338 4.664 4.320 0.010 0.000 0.257 11 K C -1.925 174.678 176.600 0.005 0.000 0.932 11 K CA -2.137 54.163 56.287 0.022 0.000 0.812 11 K CB 0.850 33.388 32.500 0.063 0.000 1.326 11 K HN 0.066 8.316 8.250 -0.001 0.000 0.433 12 P HA -0.059 4.244 4.420 -0.195 0.000 0.239 12 P C -1.497 175.554 177.300 -0.414 0.000 1.184 12 P CA 0.785 63.769 63.100 -0.194 0.000 0.760 12 P CB 0.487 32.070 31.700 -0.196 0.000 0.884 13 Y N -2.447 117.887 120.300 0.056 0.000 2.562 13 Y HA 0.169 4.761 4.550 0.070 0.000 0.345 13 Y C -1.966 174.037 175.900 0.172 0.000 1.045 13 Y CA -1.077 57.087 58.100 0.106 0.000 1.028 13 Y CB 4.568 43.108 38.460 0.133 0.000 1.297 13 Y HN -0.673 7.611 8.280 0.181 0.104 0.463 14 N N -0.259 118.647 118.700 0.343 0.000 2.636 14 N HA 0.224 5.358 4.740 0.397 -0.155 0.261 14 N C -2.096 173.581 175.510 0.278 0.000 1.195 14 N CA 0.102 53.333 53.050 0.301 0.000 0.902 14 N CB 3.862 42.441 38.487 0.154 0.000 1.627 14 N HN 0.091 8.665 8.380 0.322 0.000 0.491 15 C N 3.171 122.663 119.300 0.321 0.000 2.281 15 C HA 0.068 4.663 4.460 0.226 0.000 0.336 15 C C -0.020 175.063 174.990 0.155 0.000 1.217 15 C CA -0.450 58.733 59.018 0.276 0.000 1.730 15 C CB -0.413 27.605 27.740 0.463 0.000 2.338 15 C HN 0.587 8.915 8.230 0.352 0.113 0.521 16 E N 6.005 126.258 120.200 0.088 0.000 2.416 16 E HA -0.122 4.255 4.350 0.046 0.000 0.189 16 E C -0.197 176.395 176.600 -0.012 0.000 1.091 16 E CA 1.466 57.889 56.400 0.037 0.000 0.889 16 E CB -0.277 29.437 29.700 0.024 0.000 1.015 16 E HN 0.694 9.107 8.360 0.088 0.000 0.479 17 E N -2.952 117.220 120.200 -0.046 0.000 2.256 17 E HA 0.087 4.341 4.350 -0.159 0.000 0.198 17 E C -0.229 176.301 176.600 -0.117 0.000 0.908 17 E CA 1.525 57.804 56.400 -0.202 0.000 0.915 17 E CB 0.037 29.374 29.700 -0.605 0.000 0.890 17 E HN 0.307 8.557 8.360 0.022 0.123 0.484 18 C N -6.933 112.394 119.300 0.045 0.000 2.426 18 C HA 0.384 4.903 4.460 0.098 0.000 0.436 18 C C 0.192 175.250 174.990 0.113 0.000 1.380 18 C CA -0.350 58.754 59.018 0.144 0.000 2.446 18 C CB 1.854 29.798 27.740 0.341 0.000 2.794 18 C HN -0.273 8.025 8.230 0.113 0.000 0.559 19 G N 2.205 111.083 108.800 0.130 0.000 2.245 19 G HA2 -0.262 3.823 3.960 0.078 0.000 0.116 19 G HA3 -0.262 3.731 3.960 0.056 0.000 0.116 19 G C -1.806 173.125 174.900 0.053 0.000 1.054 19 G CA -0.247 44.901 45.100 0.080 0.000 0.728 19 G HN -0.157 8.246 8.290 0.189 0.000 0.483 20 K N 0.637 121.086 120.400 0.082 0.000 2.265 20 K HA 0.271 4.508 4.320 -0.138 0.000 0.267 20 K C -1.544 175.008 176.600 -0.080 0.000 0.994 20 K CA -1.620 54.614 56.287 -0.088 0.000 0.860 20 K CB 1.885 34.238 32.500 -0.245 0.000 1.099 20 K HN -0.556 7.806 8.250 0.187 0.000 0.448 21 A N 5.784 128.482 122.820 -0.204 0.000 2.316 21 A HA 0.144 4.734 4.320 0.132 -0.190 0.284 21 A C -1.190 176.187 177.584 -0.346 0.000 1.115 21 A CA -0.832 51.152 52.037 -0.088 0.000 0.812 21 A CB 1.203 20.171 19.000 -0.053 0.000 1.064 21 A HN 0.487 8.503 8.150 -0.223 0.000 0.489 22 F N 0.132 120.125 119.950 0.071 0.000 2.556 22 F HA 0.285 4.833 4.527 0.035 0.000 0.314 22 F C -0.303 175.570 175.800 0.122 0.000 1.106 22 F CA -0.472 57.572 58.000 0.074 0.000 0.911 22 F CB 3.500 42.533 39.000 0.054 0.000 1.190 22 F HN 0.353 8.756 8.300 0.372 0.121 0.448 23 I N 0.320 121.031 120.570 0.235 0.000 2.439 23 I HA -0.219 4.002 4.170 0.085 0.000 0.251 23 I C -0.590 175.544 176.117 0.028 0.000 1.139 23 I CA 1.890 63.265 61.300 0.124 0.000 1.438 23 I CB 0.346 38.420 38.000 0.123 0.000 1.085 23 I HN 0.297 8.633 8.210 0.210 0.000 0.427 24 H N -3.293 115.876 119.070 0.166 0.000 2.908 24 H HA 0.261 4.921 4.556 0.174 0.000 0.350 24 H C -0.291 174.677 175.328 -0.601 0.000 1.217 24 H CA -0.824 55.212 56.048 -0.021 0.000 1.168 24 H CB 2.963 32.717 29.762 -0.014 0.000 1.891 24 H HN -0.766 7.700 8.280 0.311 0.000 0.566 25 D N 0.920 120.835 120.400 -0.808 0.000 2.087 25 D HA -0.202 3.364 4.640 -1.790 0.000 0.201 25 D C 1.755 177.785 176.300 -0.451 0.000 0.980 25 D CA 3.237 56.603 54.000 -1.058 0.000 0.849 25 D CB 0.232 40.677 40.800 -0.592 0.000 1.001 25 D HN 0.355 8.529 8.370 -0.328 0.000 0.452 26 S N 0.685 116.248 115.700 -0.228 0.000 2.414 26 S HA -0.499 3.890 4.470 -0.135 0.000 0.241 26 S C 1.989 176.507 174.600 -0.136 0.000 1.079 26 S CA 3.817 61.932 58.200 -0.141 0.000 1.087 26 S CB -0.972 62.176 63.200 -0.087 0.000 0.927 26 S HN 0.513 8.717 8.310 -0.178 0.000 0.456 27 Q N 1.009 120.750 119.800 -0.098 0.000 1.993 27 Q HA -0.324 4.050 4.340 0.056 0.000 0.202 27 Q C 1.857 177.701 176.000 -0.260 0.000 0.984 27 Q CA 2.439 58.255 55.803 0.021 0.000 0.837 27 Q CB -0.573 28.325 28.738 0.267 0.000 0.902 27 Q HN -0.073 8.131 8.270 -0.082 0.017 0.423 28 L N -0.728 120.032 121.223 -0.771 0.000 1.989 28 L HA -0.335 1.706 4.340 -3.833 0.000 0.211 28 L C 1.752 178.216 176.870 -0.676 0.000 1.071 28 L CA 3.131 56.981 54.840 -1.650 0.000 0.749 28 L CB -0.355 41.061 42.059 -1.071 0.000 0.890 28 L HN -0.392 7.476 8.230 -0.500 0.062 0.431 29 Q N -2.274 117.292 119.800 -0.391 0.000 2.077 29 Q HA -0.447 3.788 4.340 -0.174 0.000 0.206 29 Q C 2.602 178.514 176.000 -0.146 0.000 0.989 29 Q CA 2.873 58.552 55.803 -0.207 0.000 0.853 29 Q CB -0.752 27.892 28.738 -0.156 0.000 0.907 29 Q HN 0.240 8.262 8.270 -0.413 0.000 0.418 30 E N -2.635 117.492 120.200 -0.123 0.000 2.463 30 E HA -0.271 4.048 4.350 -0.051 0.000 0.201 30 E C 1.041 177.641 176.600 -0.000 0.000 1.045 30 E CA 1.771 58.142 56.400 -0.048 0.000 0.872 30 E CB -0.033 29.659 29.700 -0.014 0.000 0.797 30 E HN -0.422 7.846 8.360 -0.154 0.000 0.538 31 H N -1.030 117.960 119.070 -0.133 0.000 2.430 31 H HA 0.134 4.683 4.556 -0.013 0.000 0.297 31 H C 1.726 177.013 175.328 -0.070 0.000 1.016 31 H CA 1.803 57.819 56.048 -0.054 0.000 1.294 31 H CB 1.423 31.233 29.762 0.080 0.000 1.465 31 H HN -0.197 7.793 8.280 -0.094 0.234 0.547 32 Q N 0.649 120.303 119.800 -0.244 0.000 2.308 32 Q HA -0.390 3.896 4.340 -0.091 0.000 0.209 32 Q C 2.042 177.948 176.000 -0.155 0.000 0.985 32 Q CA 3.471 59.182 55.803 -0.153 0.000 0.881 32 Q CB -0.203 28.514 28.738 -0.034 0.000 0.917 32 Q HN 0.427 8.513 8.270 -0.128 0.107 0.443 33 R N -1.910 118.492 120.500 -0.164 0.000 2.120 33 R HA -0.253 4.041 4.340 -0.076 0.000 0.234 33 R C 2.334 178.543 176.300 -0.152 0.000 1.123 33 R CA 2.704 58.734 56.100 -0.116 0.000 0.975 33 R CB -0.725 29.523 30.300 -0.087 0.000 0.866 33 R HN -0.660 7.458 8.270 -0.159 0.057 0.446 34 I N -4.251 116.152 120.570 -0.278 0.000 2.361 34 I HA -0.465 3.595 4.170 -0.183 0.000 0.251 34 I C 0.593 176.533 176.117 -0.295 0.000 1.133 34 I CA 3.181 64.296 61.300 -0.307 0.000 1.413 34 I CB -0.052 37.695 38.000 -0.422 0.000 1.073 34 I HN 0.176 8.042 8.210 -0.351 0.133 0.424 35 H N -1.175 117.804 119.070 -0.153 0.000 2.343 35 H HA -0.073 4.441 4.556 -0.069 0.000 0.303 35 H C 2.319 177.609 175.328 -0.063 0.000 1.068 35 H CA 2.598 58.589 56.048 -0.094 0.000 1.359 35 H CB 0.515 30.220 29.762 -0.096 0.000 1.402 35 H HN -0.565 7.360 8.280 -0.363 0.138 0.515 36 T N -1.515 113.071 114.554 0.055 0.000 2.721 36 T HA -0.359 4.009 4.350 0.029 0.000 0.268 36 T C 1.538 176.240 174.700 0.005 0.000 1.038 36 T CA 2.646 64.758 62.100 0.019 0.000 1.145 36 T CB 0.184 69.049 68.868 -0.004 0.000 0.858 36 T HN -0.568 7.696 8.240 0.039 0.000 0.459 37 G N 1.622 110.414 108.800 -0.013 0.000 2.624 37 G HA2 0.018 3.971 3.960 -0.011 0.000 0.217 37 G HA3 0.018 3.962 3.960 -0.027 0.000 0.217 37 G C -1.590 173.307 174.900 -0.006 0.000 1.506 37 G CA -1.124 43.967 45.100 -0.015 0.000 1.072 37 G HN -0.601 7.657 8.290 -0.031 0.013 0.568 38 E N 1.293 121.487 120.200 -0.010 0.000 2.028 38 E HA -0.001 4.352 4.350 0.006 0.000 0.266 38 E C -0.530 176.067 176.600 -0.005 0.000 0.962 38 E CA -0.968 55.431 56.400 -0.002 0.000 0.784 38 E CB -0.536 29.163 29.700 -0.003 0.000 1.114 38 E HN 0.051 8.402 8.360 -0.016 0.000 0.414 39 K N 7.450 127.854 120.400 0.006 0.000 2.561 39 K HA -0.098 4.209 4.320 -0.022 0.000 0.280 39 K C -1.082 175.521 176.600 0.004 0.000 0.975 39 K CA -0.893 55.397 56.287 0.006 0.000 1.024 39 K CB -1.382 31.145 32.500 0.045 0.000 0.883 39 K HN -0.074 8.188 8.250 0.020 0.000 0.496 40 P HA 0.032 4.452 4.420 0.000 0.000 0.306 40 P C -1.372 175.935 177.300 0.011 0.000 1.301 40 P CA -0.512 62.589 63.100 0.002 0.000 0.744 40 P CB 0.683 32.383 31.700 -0.001 0.000 1.400 41 S N -2.503 113.203 115.700 0.010 0.000 2.512 41 S HA 0.133 4.612 4.470 0.015 0.000 0.291 41 S C -0.399 174.210 174.600 0.015 0.000 1.151 41 S CA -0.898 57.309 58.200 0.013 0.000 1.120 41 S CB -0.589 62.616 63.200 0.009 0.000 1.029 41 S HN -0.062 8.252 8.310 0.008 0.000 0.485 42 G N 5.699 114.511 108.800 0.021 0.000 4.338 42 G HA2 -0.095 3.877 3.960 0.020 0.000 0.195 42 G HA3 -0.095 3.878 3.960 0.021 0.000 0.195 42 G C -2.074 172.845 174.900 0.032 0.000 1.164 42 G CA 0.324 45.438 45.100 0.023 0.000 0.872 42 G HN -0.084 8.220 8.290 0.024 0.000 0.301 43 P HA 0.013 4.469 4.420 0.060 0.000 0.239 43 P C -0.148 177.192 177.300 0.066 0.000 1.184 43 P CA 0.455 63.591 63.100 0.061 0.000 0.760 43 P CB -0.083 31.662 31.700 0.076 0.000 0.884 44 S N 0.236 115.965 115.700 0.049 0.000 3.544 44 S HA 0.006 4.509 4.470 0.055 0.000 0.227 44 S C -0.433 174.189 174.600 0.036 0.000 1.387 44 S CA 1.075 59.302 58.200 0.044 0.000 1.182 44 S CB -1.643 61.577 63.200 0.033 0.000 1.243 44 S HN 0.076 8.298 8.310 0.040 0.113 0.467 45 S N -0.090 115.634 115.700 0.041 0.000 2.891 45 S HA 0.256 4.742 4.470 0.025 0.000 0.247 45 S C -0.316 174.302 174.600 0.030 0.000 1.063 45 S CA 0.561 58.779 58.200 0.031 0.000 0.857 45 S CB 1.430 64.648 63.200 0.030 0.000 0.800 45 S HN 0.320 8.566 8.310 0.053 0.096 0.540 46 G N 0.000 108.823 108.800 0.038 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 46 G CA 0.000 45.117 45.100 0.029 0.000 0.502 46 G HN 0.000 8.320 8.290 0.049 0.000 0.925