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 2en1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KPFKCEECGK RFTQNSQLHS HQRVHTGEKP 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 45.098 45.100 -0.003 0.000 0.502 2 S N 2.384 118.082 115.700 -0.003 0.000 2.707 2 S HA 0.157 4.625 4.470 -0.003 0.000 0.312 2 S C 0.298 174.896 174.600 -0.004 0.000 1.116 2 S CA -0.361 57.837 58.200 -0.003 0.000 1.078 2 S CB 1.968 65.166 63.200 -0.003 0.000 0.997 2 S HN -0.105 8.203 8.310 -0.003 0.000 0.477 3 S N 3.586 119.283 115.700 -0.004 0.000 3.486 3 S HA -0.337 4.130 4.470 -0.006 0.000 0.371 3 S C 0.742 175.338 174.600 -0.006 0.000 1.001 3 S CA -0.351 57.846 58.200 -0.005 0.000 1.164 3 S CB -0.091 63.106 63.200 -0.005 0.000 0.911 3 S HN 0.661 8.969 8.310 -0.004 0.000 0.472 4 G N -0.553 108.243 108.800 -0.007 0.000 2.440 4 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.218 4 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.218 4 G C 0.244 175.138 174.900 -0.010 0.000 1.154 4 G CA 0.531 45.627 45.100 -0.008 0.000 0.767 4 G HN 0.081 8.357 8.290 -0.006 0.010 0.552 5 S N -0.027 115.667 115.700 -0.011 0.000 2.252 5 S HA 0.182 4.644 4.470 -0.014 0.000 0.187 5 S C -0.255 174.338 174.600 -0.012 0.000 1.587 5 S CA -0.616 57.576 58.200 -0.014 0.000 1.215 5 S CB 0.540 63.729 63.200 -0.018 0.000 1.085 5 S HN -0.384 7.920 8.310 -0.010 0.000 0.466 6 S N 3.561 119.255 115.700 -0.011 0.000 2.355 6 S HA -0.056 4.409 4.470 -0.008 0.000 0.222 6 S C 0.376 174.969 174.600 -0.010 0.000 1.031 6 S CA 1.323 59.517 58.200 -0.009 0.000 0.993 6 S CB 0.370 63.566 63.200 -0.008 0.000 0.859 6 S HN 0.062 8.366 8.310 -0.010 0.000 0.453 7 G N 0.523 109.316 108.800 -0.012 0.000 2.246 7 G HA2 -0.160 3.790 3.960 -0.016 0.000 0.196 7 G HA3 -0.160 3.793 3.960 -0.011 0.000 0.196 7 G C -1.631 173.262 174.900 -0.011 0.000 2.264 7 G CA -0.760 44.333 45.100 -0.013 0.000 1.089 7 G HN -0.347 7.936 8.290 -0.012 0.000 0.599 8 S N 1.926 117.618 115.700 -0.013 0.000 2.756 8 S HA 0.190 4.655 4.470 -0.009 0.000 0.303 8 S C -0.349 174.244 174.600 -0.011 0.000 1.135 8 S CA -0.053 58.141 58.200 -0.010 0.000 1.066 8 S CB 0.620 63.814 63.200 -0.009 0.000 1.008 8 S HN 0.176 8.477 8.310 -0.016 0.000 0.482 9 G N 4.022 112.818 108.800 -0.008 0.000 3.039 9 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.686 9 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.686 9 G C -1.516 173.380 174.900 -0.007 0.000 1.066 9 G CA -0.681 44.416 45.100 -0.005 0.000 0.774 9 G HN 0.098 8.384 8.290 -0.007 0.000 0.591 10 E N 1.993 122.192 120.200 -0.003 0.000 2.207 10 E HA 0.219 4.563 4.350 -0.009 0.000 0.270 10 E C -0.773 175.832 176.600 0.008 0.000 0.927 10 E CA -0.824 55.573 56.400 -0.004 0.000 0.799 10 E CB 1.820 31.514 29.700 -0.010 0.000 1.172 10 E HN 0.134 8.494 8.360 -0.000 0.000 0.404 11 K N 3.986 124.394 120.400 0.013 0.000 2.274 11 K HA 0.312 4.679 4.320 0.078 0.000 0.262 11 K C -1.223 175.392 176.600 0.025 0.000 0.961 11 K CA -2.270 54.050 56.287 0.057 0.000 0.833 11 K CB 0.717 33.262 32.500 0.076 0.000 1.102 11 K HN 0.248 8.499 8.250 0.002 0.000 0.436 12 P HA -0.054 4.240 4.420 -0.210 0.000 0.230 12 P C -0.742 176.280 177.300 -0.463 0.000 1.158 12 P CA 0.878 63.806 63.100 -0.288 0.000 0.769 12 P CB 0.378 31.807 31.700 -0.451 0.000 0.807 13 F N -0.305 119.697 119.950 0.087 0.000 2.482 13 F HA 0.175 4.764 4.527 0.103 0.000 0.331 13 F C -1.534 174.389 175.800 0.205 0.000 1.115 13 F CA -1.015 57.071 58.000 0.143 0.000 0.955 13 F CB 2.559 41.664 39.000 0.176 0.000 1.136 13 F HN -0.774 7.624 8.300 0.267 0.062 0.452 14 K N 3.993 124.596 120.400 0.339 0.000 2.507 14 K HA 0.367 5.030 4.320 0.278 -0.176 0.251 14 K C -1.703 175.074 176.600 0.294 0.000 0.943 14 K CA -1.646 54.800 56.287 0.266 0.000 0.794 14 K CB 3.661 36.236 32.500 0.125 0.000 1.188 14 K HN 0.202 8.627 8.250 0.293 0.000 0.428 15 C N 8.873 128.392 119.300 0.365 0.000 2.595 15 C HA 0.003 4.657 4.460 0.323 0.000 0.374 15 C C 0.726 175.824 174.990 0.180 0.000 1.250 15 C CA 0.675 59.899 59.018 0.343 0.000 1.595 15 C CB -1.189 26.871 27.740 0.533 0.000 2.257 15 C HN 0.686 9.003 8.230 0.379 0.140 0.568 16 E N 6.918 127.188 120.200 0.117 0.000 2.265 16 E HA -0.423 3.957 4.350 0.051 0.000 0.196 16 E C 0.677 177.265 176.600 -0.019 0.000 0.996 16 E CA 2.519 58.947 56.400 0.047 0.000 0.832 16 E CB -0.287 29.435 29.700 0.036 0.000 0.756 16 E HN 0.514 8.956 8.360 0.137 0.000 0.491 17 E N -1.963 118.186 120.200 -0.084 0.000 2.038 17 E HA -0.248 3.935 4.350 -0.278 0.000 0.195 17 E C 1.027 177.454 176.600 -0.288 0.000 1.000 17 E CA 2.065 58.256 56.400 -0.349 0.000 0.803 17 E CB 0.143 29.337 29.700 -0.843 0.000 0.750 17 E HN 0.176 8.487 8.360 -0.013 0.041 0.448 18 C N -6.371 112.889 119.300 -0.067 0.000 2.553 18 C HA 0.268 4.759 4.460 0.052 0.000 0.447 18 C C 0.801 175.846 174.990 0.093 0.000 1.351 18 C CA -1.366 57.711 59.018 0.098 0.000 2.354 18 C CB 2.674 30.613 27.740 0.331 0.000 2.905 18 C HN -0.435 7.819 8.230 0.041 0.000 0.554 19 G N 1.709 110.577 108.800 0.113 0.000 2.174 19 G HA2 -0.185 3.850 3.960 0.069 0.000 0.140 19 G HA3 -0.185 3.804 3.960 0.049 0.000 0.140 19 G C -1.072 173.855 174.900 0.045 0.000 1.031 19 G CA -0.350 44.793 45.100 0.071 0.000 0.728 19 G HN 0.306 8.630 8.290 0.166 0.065 0.496 20 K N -0.430 120.008 120.400 0.065 0.000 2.181 20 K HA -0.089 4.124 4.320 -0.180 0.000 0.239 20 K C -0.443 176.045 176.600 -0.186 0.000 1.073 20 K CA 0.558 56.763 56.287 -0.136 0.000 0.839 20 K CB 0.803 33.132 32.500 -0.285 0.000 1.116 20 K HN -0.688 7.666 8.250 0.172 0.000 0.518 21 R N -4.501 115.623 120.500 -0.627 0.000 2.739 21 R HA 0.740 5.268 4.340 -0.018 -0.198 0.271 21 R C -0.963 174.757 176.300 -0.966 0.000 1.010 21 R CA -1.337 54.506 56.100 -0.428 0.000 0.897 21 R CB 3.779 33.963 30.300 -0.193 0.000 1.236 21 R HN -0.019 7.677 8.270 -0.956 0.000 0.466 22 F N -1.679 118.328 119.950 0.095 0.000 2.654 22 F HA 0.286 4.827 4.527 0.022 0.000 0.308 22 F C -0.551 175.354 175.800 0.175 0.000 1.108 22 F CA -0.499 57.540 58.000 0.066 0.000 0.957 22 F CB 2.908 41.896 39.000 -0.020 0.000 1.309 22 F HN 0.557 8.961 8.300 0.329 0.093 0.446 23 T N -0.178 114.537 114.554 0.269 0.000 3.088 23 T HA -0.153 4.381 4.350 0.306 0.000 0.259 23 T C -0.542 174.307 174.700 0.248 0.000 1.122 23 T CA 1.179 63.431 62.100 0.254 0.000 1.095 23 T CB -0.112 68.835 68.868 0.131 0.000 0.930 23 T HN 0.171 8.537 8.240 0.210 0.000 0.508 24 Q N -1.695 118.033 119.800 -0.119 0.000 2.416 24 Q HA 0.154 4.107 4.340 -0.645 0.000 0.281 24 Q C -0.967 174.092 176.000 -1.567 0.000 1.067 24 Q CA -1.219 54.151 55.803 -0.722 0.000 0.809 24 Q CB 2.297 30.856 28.738 -0.299 0.000 1.418 24 Q HN -0.522 7.676 8.270 -0.027 0.056 0.411 25 N N 2.021 119.519 118.700 -2.003 0.000 2.084 25 N HA -0.352 3.536 4.740 -1.419 0.000 0.190 25 N C 1.241 176.322 175.510 -0.714 0.000 1.030 25 N CA 3.910 56.167 53.050 -1.321 0.000 0.849 25 N CB -0.402 37.679 38.487 -0.677 0.000 1.012 25 N HN 0.599 8.027 8.380 -1.586 0.000 0.423 26 S N -1.231 114.173 115.700 -0.493 0.000 2.392 26 S HA -0.398 3.942 4.470 -0.217 0.000 0.232 26 S C 1.881 176.320 174.600 -0.269 0.000 1.041 26 S CA 3.733 61.765 58.200 -0.281 0.000 1.026 26 S CB -0.810 62.278 63.200 -0.187 0.000 0.845 26 S HN 0.324 8.344 8.310 -0.484 0.000 0.465 27 Q N 0.252 119.839 119.800 -0.354 0.000 2.020 27 Q HA -0.267 3.958 4.340 -0.192 0.000 0.198 27 Q C 2.175 177.685 176.000 -0.817 0.000 0.974 27 Q CA 2.597 58.191 55.803 -0.349 0.000 0.829 27 Q CB 0.028 28.703 28.738 -0.104 0.000 0.894 27 Q HN -0.769 7.135 8.270 -0.413 0.119 0.433 28 L N 0.519 121.010 121.223 -1.219 0.000 1.989 28 L HA -0.415 2.102 4.340 -3.040 0.000 0.211 28 L C 1.569 178.197 176.870 -0.403 0.000 1.071 28 L CA 3.189 57.188 54.840 -1.400 0.000 0.749 28 L CB -0.295 41.446 42.059 -0.531 0.000 0.890 28 L HN -0.648 7.048 8.230 -0.890 0.000 0.431 29 H N -2.997 115.867 119.070 -0.342 0.000 2.456 29 H HA -0.252 4.237 4.556 -0.111 0.000 0.296 29 H C 2.407 177.646 175.328 -0.148 0.000 1.079 29 H CA 2.399 58.344 56.048 -0.172 0.000 1.322 29 H CB -0.067 29.617 29.762 -0.131 0.000 1.388 29 H HN 0.471 8.628 8.280 -0.204 0.000 0.538 30 S N -3.758 111.901 115.700 -0.069 0.000 2.470 30 S HA -0.154 4.296 4.470 -0.033 0.000 0.225 30 S C 0.667 175.253 174.600 -0.023 0.000 1.006 30 S CA 1.140 59.309 58.200 -0.052 0.000 0.934 30 S CB 0.272 63.436 63.200 -0.060 0.000 0.778 30 S HN -0.453 7.607 8.310 -0.165 0.151 0.517 31 H N 1.587 120.568 119.070 -0.148 0.000 2.418 31 H HA 0.032 4.593 4.556 0.008 0.000 0.300 31 H C 2.105 177.451 175.328 0.031 0.000 1.041 31 H CA 2.640 58.673 56.048 -0.025 0.000 1.364 31 H CB 1.149 30.966 29.762 0.091 0.000 1.439 31 H HN -0.508 7.537 8.280 -0.114 0.166 0.540 32 Q N 0.105 119.867 119.800 -0.063 0.000 2.268 32 Q HA -0.393 4.084 4.340 0.109 -0.071 0.210 32 Q C 2.542 178.492 176.000 -0.083 0.000 0.988 32 Q CA 3.490 59.286 55.803 -0.011 0.000 0.883 32 Q CB -0.473 28.286 28.738 0.036 0.000 0.911 32 Q HN 0.494 8.789 8.270 0.042 0.000 0.430 33 R N -1.346 119.083 120.500 -0.118 0.000 2.139 33 R HA -0.325 3.971 4.340 -0.072 0.000 0.243 33 R C 2.497 178.716 176.300 -0.135 0.000 1.145 33 R CA 2.659 58.699 56.100 -0.100 0.000 0.976 33 R CB -0.497 29.754 30.300 -0.081 0.000 0.866 33 R HN -0.191 7.972 8.270 -0.108 0.043 0.449 34 V N -5.029 114.732 119.914 -0.255 0.000 2.568 34 V HA -0.385 3.760 4.120 -0.201 -0.146 0.253 34 V C 1.002 176.901 176.094 -0.324 0.000 1.072 34 V CA 3.086 65.197 62.300 -0.315 0.000 1.084 34 V CB -0.192 31.353 31.823 -0.464 0.000 0.676 34 V HN 0.202 8.057 8.190 -0.325 0.139 0.469 35 H N -3.272 115.713 119.070 -0.142 0.000 2.525 35 H HA 0.104 4.624 4.556 -0.061 0.000 0.275 35 H C 1.837 177.128 175.328 -0.060 0.000 0.984 35 H CA 1.863 57.862 56.048 -0.081 0.000 1.264 35 H CB 0.426 30.149 29.762 -0.065 0.000 1.432 35 H HN 0.143 8.155 8.280 -0.164 0.170 0.549 36 T N -1.002 113.569 114.554 0.027 0.000 3.535 36 T HA -0.082 4.277 4.350 0.015 0.000 0.238 36 T C 0.010 174.701 174.700 -0.015 0.000 0.909 36 T CA -0.546 61.555 62.100 0.001 0.000 0.928 36 T CB -1.536 67.319 68.868 -0.021 0.000 1.134 36 T HN -0.483 7.583 8.240 -0.007 0.170 0.627 37 G N 1.915 110.707 108.800 -0.012 0.000 2.505 37 G HA2 -0.357 3.592 3.960 -0.020 0.000 0.191 37 G HA3 -0.357 3.596 3.960 -0.012 0.000 0.191 37 G C -0.703 174.179 174.900 -0.030 0.000 0.542 37 G CA 0.322 45.411 45.100 -0.019 0.000 0.917 37 G HN -0.420 7.758 8.290 0.001 0.112 0.336 38 E N 2.860 123.036 120.200 -0.040 0.000 2.969 38 E HA 0.112 4.441 4.350 -0.035 0.000 0.213 38 E C -0.675 175.907 176.600 -0.031 0.000 1.107 38 E CA -0.352 56.024 56.400 -0.040 0.000 1.007 38 E CB -0.007 29.659 29.700 -0.056 0.000 1.326 38 E HN 0.324 8.657 8.360 -0.046 0.000 0.432 39 K N 1.664 122.050 120.400 -0.023 0.000 2.498 39 K HA 0.321 4.630 4.320 -0.018 0.000 0.254 39 K C -2.613 173.979 176.600 -0.014 0.000 0.933 39 K CA -2.510 53.767 56.287 -0.017 0.000 0.806 39 K CB 1.444 33.935 32.500 -0.015 0.000 1.301 39 K HN -0.145 8.092 8.250 -0.021 0.000 0.432 40 P HA 0.028 4.442 4.420 -0.010 0.000 0.271 40 P C -0.495 176.800 177.300 -0.008 0.000 1.233 40 P CA -0.172 62.922 63.100 -0.010 0.000 0.764 40 P CB 0.463 32.157 31.700 -0.009 0.000 0.825 41 S N 2.252 117.947 115.700 -0.008 0.000 2.596 41 S HA -0.142 4.324 4.470 -0.007 0.000 0.298 41 S C 0.495 175.092 174.600 -0.006 0.000 1.255 41 S CA 0.613 58.809 58.200 -0.007 0.000 1.083 41 S CB 0.429 63.625 63.200 -0.006 0.000 0.837 41 S HN 0.116 8.421 8.310 -0.008 0.000 0.499 42 G N 5.126 113.923 108.800 -0.005 0.000 4.034 42 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.243 42 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.243 42 G C -2.806 172.092 174.900 -0.004 0.000 3.856 42 G CA -0.391 44.707 45.100 -0.004 0.000 0.558 42 G HN 0.010 8.297 8.290 -0.005 0.000 0.231 43 P HA 0.211 4.629 4.420 -0.003 0.000 0.269 43 P C -1.154 176.145 177.300 -0.002 0.000 1.252 43 P CA -0.149 62.949 63.100 -0.003 0.000 0.780 43 P CB -0.059 31.639 31.700 -0.002 0.000 0.829 44 S N 2.726 118.425 115.700 -0.002 0.000 2.560 44 S HA 0.092 4.561 4.470 -0.001 0.000 0.283 44 S C 0.171 174.770 174.600 -0.001 0.000 1.141 44 S CA -0.170 58.029 58.200 -0.002 0.000 0.902 44 S CB 1.088 64.287 63.200 -0.002 0.000 1.104 44 S HN 0.117 8.426 8.310 -0.002 0.000 0.454 45 S N 3.554 119.253 115.700 -0.001 0.000 2.339 45 S HA 0.146 4.616 4.470 -0.001 0.000 0.213 45 S C 0.649 175.248 174.600 -0.001 0.000 1.033 45 S CA 0.684 58.884 58.200 -0.001 0.000 0.950 45 S CB -0.218 62.982 63.200 -0.001 0.000 0.893 45 S HN 0.770 9.079 8.310 -0.001 0.000 0.492 46 G N 0.000 108.800 108.800 -0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 46 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 46 G HN 0.000 8.290 8.290 -0.001 0.000 0.925