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 2en9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAGK KLFKCNECKK TFTQSSSLTV 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 3.811 119.508 115.700 -0.005 0.000 2.464 2 S HA 0.373 4.839 4.470 -0.007 0.000 0.313 2 S C -0.225 174.371 174.600 -0.007 0.000 1.078 2 S CA -0.011 58.185 58.200 -0.007 0.000 1.096 2 S CB 0.742 63.938 63.200 -0.007 0.000 1.032 2 S HN 0.168 8.475 8.310 -0.005 0.000 0.498 3 S N 5.228 120.923 115.700 -0.008 0.000 2.484 3 S HA 0.152 4.617 4.470 -0.008 0.000 0.242 3 S C -0.307 174.287 174.600 -0.010 0.000 1.158 3 S CA -0.250 57.945 58.200 -0.008 0.000 1.162 3 S CB 0.418 63.613 63.200 -0.007 0.000 0.850 3 S HN 0.252 8.557 8.310 -0.008 0.000 0.477 4 G N 1.487 110.281 108.800 -0.011 0.000 2.239 4 G HA2 -0.103 3.848 3.960 -0.014 0.000 0.278 4 G HA3 -0.103 3.848 3.960 -0.014 0.000 0.278 4 G C -0.657 174.235 174.900 -0.014 0.000 1.071 4 G CA 0.614 45.706 45.100 -0.013 0.000 1.198 4 G HN -0.137 8.073 8.290 -0.010 0.073 0.410 5 S N 3.381 119.073 115.700 -0.014 0.000 2.641 5 S HA -0.037 4.425 4.470 -0.013 0.000 0.239 5 S C 1.459 176.049 174.600 -0.017 0.000 1.081 5 S CA 0.200 58.391 58.200 -0.014 0.000 0.904 5 S CB 0.707 63.900 63.200 -0.012 0.000 0.803 5 S HN 0.221 8.522 8.310 -0.015 0.000 0.510 6 S N 2.563 118.252 115.700 -0.019 0.000 2.355 6 S HA -0.017 4.440 4.470 -0.022 0.000 0.216 6 S C 0.927 175.510 174.600 -0.027 0.000 1.037 6 S CA 0.963 59.149 58.200 -0.023 0.000 0.955 6 S CB 0.101 63.286 63.200 -0.025 0.000 0.877 6 S HN 0.197 8.496 8.310 -0.018 0.000 0.488 7 G N 0.151 108.934 108.800 -0.028 0.000 3.481 7 G HA2 0.049 3.990 3.960 -0.031 0.000 0.180 7 G HA3 0.049 3.986 3.960 -0.037 0.000 0.180 7 G C -1.703 173.180 174.900 -0.028 0.000 1.345 7 G CA -0.142 44.939 45.100 -0.032 0.000 1.104 7 G HN -0.345 7.929 8.290 -0.026 0.000 0.749 8 A N -0.187 122.615 122.820 -0.030 0.000 3.002 8 A HA -0.138 4.167 4.320 -0.026 0.000 0.272 8 A C -0.446 177.121 177.584 -0.028 0.000 1.421 8 A CA 0.247 52.268 52.037 -0.026 0.000 0.766 8 A CB -1.194 17.794 19.000 -0.020 0.000 1.034 8 A HN 0.243 8.373 8.150 -0.034 0.000 0.541 9 G N -3.319 105.460 108.800 -0.035 0.000 2.623 9 G HA2 0.225 4.164 3.960 -0.035 0.000 0.290 9 G HA3 0.225 4.165 3.960 -0.033 0.000 0.290 9 G C -1.947 172.924 174.900 -0.049 0.000 1.437 9 G CA -0.269 44.809 45.100 -0.037 0.000 0.798 9 G HN -0.695 7.572 8.290 -0.039 0.000 0.488 10 K N -2.445 117.924 120.400 -0.052 0.000 3.100 10 K HA -0.387 3.892 4.320 -0.068 0.000 0.261 10 K C -1.473 175.070 176.600 -0.095 0.000 0.920 10 K CA 0.715 56.962 56.287 -0.067 0.000 0.683 10 K CB -0.869 31.597 32.500 -0.057 0.000 1.349 10 K HN -0.131 8.092 8.250 -0.044 0.000 0.473 11 K N 0.184 120.525 120.400 -0.098 0.000 2.159 11 K HA 0.046 4.283 4.320 -0.138 0.000 0.266 11 K C -0.467 176.017 176.600 -0.193 0.000 0.975 11 K CA -0.543 55.669 56.287 -0.125 0.000 0.865 11 K CB 0.789 33.246 32.500 -0.072 0.000 1.087 11 K HN -0.388 7.804 8.250 -0.077 0.012 0.446 12 L N -1.651 119.357 121.223 -0.358 0.000 2.806 12 L HA 0.251 4.399 4.340 -0.320 0.000 0.242 12 L C -0.468 176.100 176.870 -0.503 0.000 1.068 12 L CA -0.230 54.251 54.840 -0.599 0.000 0.923 12 L CB 0.606 42.002 42.059 -1.106 0.000 1.364 12 L HN 0.150 8.166 8.230 -0.357 0.000 0.511 13 F N -0.468 119.515 119.950 0.056 0.000 2.547 13 F HA 0.278 4.841 4.527 0.061 0.000 0.316 13 F C -1.550 174.304 175.800 0.091 0.000 1.121 13 F CA -1.520 56.526 58.000 0.076 0.000 0.911 13 F CB 2.328 41.386 39.000 0.097 0.000 1.179 13 F HN -0.764 7.329 8.300 -0.346 0.000 0.443 14 K N 2.718 123.273 120.400 0.257 0.000 2.482 14 K HA 0.457 5.073 4.320 0.178 -0.190 0.251 14 K C -1.419 175.286 176.600 0.174 0.000 0.936 14 K CA -1.348 55.043 56.287 0.174 0.000 0.791 14 K CB 3.336 35.894 32.500 0.096 0.000 1.213 14 K HN -0.074 8.333 8.250 0.262 0.000 0.428 15 C N 5.878 125.292 119.300 0.190 0.000 2.482 15 C HA 0.089 4.660 4.460 0.185 0.000 0.378 15 C C -1.093 173.950 174.990 0.087 0.000 1.284 15 C CA 0.175 59.307 59.018 0.189 0.000 1.826 15 C CB 0.219 28.165 27.740 0.343 0.000 2.473 15 C HN 0.487 8.830 8.230 0.188 0.000 0.562 16 N N 5.568 124.297 118.700 0.048 0.000 2.441 16 N HA -0.069 4.680 4.740 0.015 0.000 0.225 16 N C -0.900 174.583 175.510 -0.045 0.000 1.208 16 N CA 1.252 54.307 53.050 0.009 0.000 0.847 16 N CB -0.334 38.161 38.487 0.014 0.000 1.121 16 N HN 0.707 9.125 8.380 0.062 0.000 0.479 17 E N -3.263 116.877 120.200 -0.100 0.000 2.571 17 E HA 0.105 4.363 4.350 -0.154 0.000 0.204 17 E C -0.912 175.576 176.600 -0.186 0.000 0.851 17 E CA 1.090 57.351 56.400 -0.231 0.000 1.358 17 E CB 1.330 30.686 29.700 -0.574 0.000 1.327 17 E HN 0.170 8.368 8.360 -0.054 0.130 0.665 18 C N -2.656 116.585 119.300 -0.100 0.000 3.365 18 C HA 0.412 4.876 4.460 0.006 0.000 0.266 18 C C -0.982 174.038 174.990 0.050 0.000 1.631 18 C CA -2.418 56.615 59.018 0.024 0.000 1.789 18 C CB 0.023 27.863 27.740 0.168 0.000 3.088 18 C HN -0.228 7.965 8.230 -0.061 0.000 0.547 19 K N -0.959 119.461 120.400 0.034 0.000 3.311 19 K HA -0.440 4.014 4.320 0.034 -0.114 0.270 19 K C -1.002 175.607 176.600 0.014 0.000 0.927 19 K CA 1.075 57.377 56.287 0.026 0.000 0.706 19 K CB -2.689 29.816 32.500 0.008 0.000 1.418 19 K HN -0.232 8.029 8.250 0.017 0.000 0.459 20 K N -1.506 118.916 120.400 0.037 0.000 2.238 20 K HA 0.208 4.452 4.320 -0.126 0.000 0.239 20 K C -1.380 175.176 176.600 -0.074 0.000 0.987 20 K CA -1.294 54.945 56.287 -0.079 0.000 0.857 20 K CB 2.782 35.192 32.500 -0.149 0.000 1.154 20 K HN -0.607 7.705 8.250 0.104 0.000 0.439 21 T N -1.630 112.752 114.554 -0.287 0.000 2.896 21 T HA 0.455 5.000 4.350 0.121 -0.122 0.297 21 T C -0.901 173.521 174.700 -0.464 0.000 1.108 21 T CA -1.476 60.536 62.100 -0.147 0.000 1.004 21 T CB 2.659 71.476 68.868 -0.086 0.000 1.159 21 T HN -0.059 7.909 8.240 -0.453 0.000 0.499 22 F N 1.393 121.371 119.950 0.047 0.000 2.562 22 F HA 0.250 4.786 4.527 0.015 0.000 0.319 22 F C 0.497 176.350 175.800 0.090 0.000 1.154 22 F CA -0.434 57.601 58.000 0.057 0.000 0.931 22 F CB 2.664 41.707 39.000 0.072 0.000 1.198 22 F HN 0.069 8.579 8.300 0.349 0.000 0.444 23 T N 1.520 116.173 114.554 0.165 0.000 2.774 23 T HA -0.340 4.035 4.350 0.042 0.000 0.264 23 T C 0.006 174.807 174.700 0.167 0.000 1.037 23 T CA 2.394 64.557 62.100 0.106 0.000 1.152 23 T CB 0.192 69.105 68.868 0.074 0.000 0.842 23 T HN 0.176 8.478 8.240 0.103 0.000 0.483 24 Q N -2.572 117.391 119.800 0.271 0.000 2.496 24 Q HA 0.280 4.843 4.340 0.372 0.000 0.286 24 Q C -0.308 175.932 176.000 0.400 0.000 1.103 24 Q CA -1.355 54.641 55.803 0.322 0.000 0.813 24 Q CB 2.578 31.426 28.738 0.183 0.000 1.444 24 Q HN -0.607 7.810 8.270 0.299 0.032 0.443 25 S N 1.571 117.440 115.700 0.281 0.000 2.345 25 S HA -0.230 4.034 4.470 -0.343 0.000 0.219 25 S C 1.886 176.388 174.600 -0.164 0.000 1.031 25 S CA 4.010 62.070 58.200 -0.233 0.000 0.984 25 S CB -0.085 62.736 63.200 -0.632 0.000 0.874 25 S HN 0.357 8.867 8.310 0.334 0.000 0.451 26 S N 2.663 118.307 115.700 -0.092 0.000 2.381 26 S HA -0.391 4.009 4.470 -0.117 0.000 0.230 26 S C 1.883 176.406 174.600 -0.129 0.000 1.052 26 S CA 3.480 61.624 58.200 -0.093 0.000 1.068 26 S CB -0.622 62.554 63.200 -0.040 0.000 0.918 26 S HN 0.434 8.717 8.310 -0.045 0.000 0.448 27 S N -0.198 115.445 115.700 -0.094 0.000 2.359 27 S HA -0.241 4.158 4.470 -0.117 0.000 0.224 27 S C 1.994 176.177 174.600 -0.694 0.000 1.035 27 S CA 2.971 61.067 58.200 -0.173 0.000 1.018 27 S CB -0.324 62.941 63.200 0.110 0.000 0.876 27 S HN 0.088 8.388 8.310 -0.009 0.005 0.448 28 L N 1.641 122.409 121.223 -0.759 0.000 2.056 28 L HA -0.198 2.618 4.340 -2.541 0.000 0.207 28 L C 1.354 177.955 176.870 -0.447 0.000 1.078 28 L CA 2.777 57.002 54.840 -1.024 0.000 0.749 28 L CB -0.435 41.491 42.059 -0.221 0.000 0.901 28 L HN -0.412 7.547 8.230 -0.310 0.086 0.433 29 T N 1.768 116.150 114.554 -0.288 0.000 2.597 29 T HA -0.533 3.730 4.350 -0.145 0.000 0.267 29 T C 2.165 176.767 174.700 -0.164 0.000 1.053 29 T CA 4.801 66.791 62.100 -0.183 0.000 1.165 29 T CB -0.707 68.066 68.868 -0.158 0.000 0.863 29 T HN 0.286 8.248 8.240 -0.285 0.107 0.427 30 V N -1.147 118.664 119.914 -0.172 0.000 2.688 30 V HA -0.421 3.635 4.120 -0.107 0.000 0.256 30 V C 0.617 176.635 176.094 -0.127 0.000 1.084 30 V CA 3.069 65.292 62.300 -0.129 0.000 1.103 30 V CB 0.144 31.906 31.823 -0.102 0.000 0.688 30 V HN -0.528 7.548 8.190 -0.190 0.000 0.480 31 H N -2.245 116.649 119.070 -0.293 0.000 2.497 31 H HA -0.015 4.448 4.556 -0.156 0.000 0.282 31 H C 1.626 176.861 175.328 -0.156 0.000 1.003 31 H CA 2.574 58.486 56.048 -0.227 0.000 1.307 31 H CB 0.400 29.964 29.762 -0.330 0.000 1.437 31 H HN -0.432 7.522 8.280 -0.236 0.185 0.544 32 Q N 0.339 120.006 119.800 -0.221 0.000 2.079 32 Q HA -0.269 4.008 4.340 -0.106 0.000 0.200 32 Q C 2.162 178.052 176.000 -0.184 0.000 0.974 32 Q CA 2.810 58.524 55.803 -0.149 0.000 0.840 32 Q CB -0.332 28.387 28.738 -0.030 0.000 0.898 32 Q HN -0.085 7.978 8.270 -0.127 0.131 0.430 33 R N -1.068 119.332 120.500 -0.165 0.000 2.140 33 R HA -0.392 3.893 4.340 -0.091 0.000 0.250 33 R C 2.334 178.534 176.300 -0.167 0.000 1.150 33 R CA 3.481 59.502 56.100 -0.131 0.000 0.966 33 R CB -0.312 29.922 30.300 -0.110 0.000 0.869 33 R HN -0.702 7.476 8.270 -0.153 0.000 0.445 34 I N -3.559 116.840 120.570 -0.285 0.000 2.118 34 I HA -0.449 3.599 4.170 -0.203 0.000 0.241 34 I C 2.201 178.148 176.117 -0.283 0.000 1.070 34 I CA 3.502 64.606 61.300 -0.327 0.000 1.327 34 I CB -0.464 37.236 38.000 -0.499 0.000 1.034 34 I HN -0.590 7.415 8.210 -0.329 0.007 0.405 35 H N -3.707 115.268 119.070 -0.159 0.000 2.423 35 H HA -0.096 4.416 4.556 -0.074 0.000 0.297 35 H C 1.496 176.783 175.328 -0.068 0.000 1.075 35 H CA 1.990 57.977 56.048 -0.101 0.000 1.342 35 H CB 0.104 29.803 29.762 -0.106 0.000 1.395 35 H HN -0.407 7.481 8.280 -0.654 0.000 0.530 36 T N -5.477 109.089 114.554 0.020 0.000 3.260 36 T HA 0.147 4.508 4.350 0.018 0.000 0.254 36 T C 0.054 174.741 174.700 -0.022 0.000 0.951 36 T CA -0.351 61.750 62.100 0.003 0.000 0.918 36 T CB -0.680 68.185 68.868 -0.006 0.000 1.098 36 T HN -0.089 8.021 8.240 -0.031 0.110 0.563 37 G N -0.032 108.751 108.800 -0.029 0.000 5.068 37 G HA2 0.101 4.046 3.960 -0.024 0.000 0.218 37 G HA3 0.101 4.085 3.960 -0.046 -0.052 0.218 37 G C -1.077 173.805 174.900 -0.031 0.000 0.891 37 G CA 0.395 45.475 45.100 -0.034 0.000 0.776 37 G HN -0.657 7.527 8.290 -0.024 0.091 0.284 38 E N 0.430 120.619 120.200 -0.019 0.000 2.222 38 E HA 0.296 4.634 4.350 -0.020 0.000 0.267 38 E C -0.179 176.420 176.600 -0.002 0.000 0.963 38 E CA -0.829 55.564 56.400 -0.012 0.000 0.837 38 E CB 2.276 31.974 29.700 -0.003 0.000 1.183 38 E HN -0.196 8.159 8.360 -0.009 0.000 0.403 39 K N 1.582 121.982 120.400 -0.001 0.000 2.611 39 K HA -0.104 4.216 4.320 -0.001 0.000 0.280 39 K C -1.263 175.340 176.600 0.005 0.000 0.964 39 K CA -0.234 56.054 56.287 0.001 0.000 1.029 39 K CB -0.931 31.570 32.500 0.002 0.000 0.862 39 K HN 0.195 8.443 8.250 -0.003 0.000 0.501 40 P HA 0.079 4.503 4.420 0.006 0.000 0.266 40 P C -1.125 176.179 177.300 0.006 0.000 1.419 40 P CA -0.102 63.001 63.100 0.005 0.000 1.112 40 P CB -0.855 30.846 31.700 0.002 0.000 1.438 41 S N 3.778 119.484 115.700 0.009 0.000 2.427 41 S HA -0.043 4.432 4.470 0.008 0.000 0.224 41 S C 0.391 174.995 174.600 0.008 0.000 1.047 41 S CA 0.301 58.507 58.200 0.010 0.000 0.953 41 S CB 0.818 64.027 63.200 0.014 0.000 0.824 41 S HN 0.303 8.620 8.310 0.011 0.000 0.502 42 G N 1.173 109.978 108.800 0.008 0.000 2.704 42 G HA2 0.328 4.291 3.960 0.005 0.000 0.293 42 G HA3 0.328 4.292 3.960 0.006 0.000 0.293 42 G C -2.931 171.971 174.900 0.005 0.000 1.421 42 G CA -0.791 44.312 45.100 0.006 0.000 0.870 42 G HN -0.289 8.007 8.290 0.010 0.000 0.492 43 P HA 0.220 4.641 4.420 0.002 0.000 0.264 43 P C -0.380 176.921 177.300 0.002 0.000 1.537 43 P CA -0.248 62.854 63.100 0.002 0.000 1.189 43 P CB 0.056 31.757 31.700 0.002 0.000 1.687 44 S N 6.019 121.720 115.700 0.002 0.000 2.354 44 S HA -0.257 4.213 4.470 -0.001 0.000 0.219 44 S C 0.540 175.140 174.600 0.000 0.000 1.035 44 S CA 1.481 59.681 58.200 0.001 0.000 1.037 44 S CB 0.168 63.370 63.200 0.004 0.000 0.956 44 S HN 0.025 8.337 8.310 0.004 0.000 0.428 45 S N -1.139 114.562 115.700 0.001 0.000 3.682 45 S HA -0.119 4.352 4.470 0.001 0.000 0.354 45 S C -0.161 174.439 174.600 0.001 0.000 1.034 45 S CA -0.564 57.637 58.200 0.001 0.000 1.084 45 S CB 0.117 63.318 63.200 0.001 0.000 0.903 45 S HN 0.026 8.337 8.310 0.002 0.000 0.470 46 G N 0.000 108.801 108.800 0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 46 G CA 0.000 45.101 45.100 0.002 0.000 0.502 46 G HN 0.000 8.285 8.290 0.002 0.006 0.925