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 1nfy_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TLE 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.300 176.300 0.000 0.000 0.893 -2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 -2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 -1 K N 1.855 122.255 120.400 0.000 0.000 2.281 -1 K HA 0.543 4.863 4.320 -0.000 0.000 0.242 -1 K C 0.407 177.009 176.600 0.003 0.000 0.971 -1 K CA -0.919 55.369 56.287 0.002 0.000 0.834 -1 K CB 1.098 33.599 32.500 0.002 0.000 1.181 -1 K HN -0.046 nan 8.250 nan 0.000 0.435 0 L N 0.249 121.475 121.223 0.006 0.000 4.677 0 L HA -0.428 3.912 4.340 -0.000 0.000 0.053 0 L C 1.890 178.767 176.870 0.011 0.000 3.012 0 L CA 1.803 56.650 54.840 0.010 0.000 1.654 0 L CB -2.169 39.897 42.059 0.013 0.000 2.807 0 L HN 1.111 nan 8.230 nan 0.000 0.810 1 c N -0.610 117.996 118.600 0.011 0.000 2.430 1 c HA -0.044 4.526 4.570 -0.000 0.000 0.288 1 c C 2.667 176.758 174.090 0.002 0.000 1.448 1 c CA 1.058 57.392 56.329 0.009 0.000 1.784 1 c CB -1.058 41.453 42.510 0.002 0.000 1.776 1 c HN 0.622 nan 8.230 nan 0.000 0.547 2 S N -0.466 115.233 115.700 -0.001 0.000 2.528 2 S HA 0.179 4.649 4.470 -0.000 0.000 0.219 2 S C 0.562 175.162 174.600 -0.000 0.000 0.985 2 S CA 0.201 58.399 58.200 -0.003 0.000 0.914 2 S CB -0.026 63.171 63.200 -0.005 0.000 0.776 2 S HN 0.557 nan 8.310 nan 0.000 0.526 3 L N 2.741 123.966 121.223 0.002 0.000 2.314 3 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 3 L C -0.542 176.330 176.870 0.003 0.000 1.068 3 L CA 0.108 54.950 54.840 0.002 0.000 0.894 3 L CB 0.150 42.211 42.059 0.003 0.000 1.275 3 L HN 0.102 nan 8.230 nan 0.000 0.432 4 D N 2.993 123.395 120.400 0.002 0.000 2.689 4 D HA -0.277 4.363 4.640 -0.000 0.000 0.237 4 D C 0.803 177.105 176.300 0.004 0.000 1.148 4 D CA 1.190 55.191 54.000 0.002 0.000 0.656 4 D CB -0.714 40.087 40.800 0.001 0.000 1.050 4 D HN 0.858 nan 8.370 nan 0.000 0.426 5 N N -0.835 117.869 118.700 0.007 0.000 2.714 5 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 5 N C 1.007 176.527 175.510 0.018 0.000 1.117 5 N CA 2.354 55.411 53.050 0.013 0.000 0.719 5 N CB -1.210 37.284 38.487 0.013 0.000 1.081 5 N HN 1.137 nan 8.380 nan 0.000 0.557 6 G N -0.331 108.477 108.800 0.015 0.000 2.187 6 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 6 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 6 G C 0.454 175.363 174.900 0.014 0.000 1.000 6 G CA 1.091 46.202 45.100 0.018 0.000 0.718 6 G HN 0.964 nan 8.290 nan 0.000 0.519 7 D N -2.911 117.494 120.400 0.008 0.000 3.070 7 D HA -0.194 4.446 4.640 -0.000 0.000 0.210 7 D C 0.823 177.122 176.300 -0.001 0.000 1.103 7 D CA 1.258 55.260 54.000 0.003 0.000 0.980 7 D CB -1.721 39.081 40.800 0.003 0.000 1.100 7 D HN 0.862 nan 8.370 nan 0.000 0.423 8 c N 0.019 118.621 118.600 0.004 0.000 2.534 8 c HA 0.318 4.888 4.570 -0.000 0.000 0.385 8 c C 1.931 176.003 174.090 -0.030 0.000 1.264 8 c CA -0.708 55.617 56.329 -0.005 0.000 2.342 8 c CB 1.015 43.537 42.510 0.020 0.000 2.564 8 c HN 0.225 nan 8.230 nan 0.000 0.603 9 D N -0.479 119.883 120.400 -0.063 0.000 2.123 9 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 9 D C 1.557 177.774 176.300 -0.138 0.000 0.976 9 D CA 1.477 55.418 54.000 -0.098 0.000 0.831 9 D CB 0.317 41.039 40.800 -0.129 0.000 0.974 9 D HN 0.704 nan 8.370 nan 0.000 0.469 10 Q N -1.388 118.305 119.800 -0.177 0.000 3.016 10 Q HA 0.245 4.585 4.340 -0.000 0.000 0.209 10 Q C -0.425 175.565 176.000 -0.015 0.000 1.139 10 Q CA -0.744 54.917 55.803 -0.237 0.000 0.342 10 Q CB 0.232 28.592 28.738 -0.630 0.000 5.522 10 Q HN -0.044 nan 8.270 nan 0.000 0.305 11 F N 1.245 121.197 119.950 0.002 0.000 2.572 11 F HA 0.163 4.690 4.527 0.000 0.000 0.370 11 F C 0.246 176.117 175.800 0.118 0.000 1.103 11 F CA -1.141 56.903 58.000 0.073 0.000 1.286 11 F CB 0.173 39.266 39.000 0.155 0.000 1.105 11 F HN 0.233 nan 8.300 nan 0.000 0.583 12 c N 4.502 123.286 118.600 0.306 0.000 2.431 12 c HA 0.694 5.264 4.570 -0.000 0.000 0.321 12 c C -0.796 173.375 174.090 0.134 0.000 1.202 12 c CA -0.368 56.089 56.329 0.212 0.000 1.398 12 c CB -0.304 42.262 42.510 0.092 0.000 2.047 12 c HN 0.824 nan 8.230 nan 0.000 0.465 13 H N 2.027 121.125 119.070 0.046 0.000 2.690 13 H HA 0.504 5.060 4.556 -0.000 0.000 0.368 13 H C -0.761 174.578 175.328 0.018 0.000 1.150 13 H CA -0.440 55.622 56.048 0.024 0.000 1.174 13 H CB 1.307 31.082 29.762 0.023 0.000 1.684 13 H HN 0.612 nan 8.280 nan 0.000 0.538 14 E N 2.030 122.292 120.200 0.103 0.000 2.092 14 E HA 0.226 4.576 4.350 -0.000 0.000 0.271 14 E C -0.676 175.962 176.600 0.063 0.000 0.919 14 E CA -0.668 55.770 56.400 0.064 0.000 0.760 14 E CB 1.315 31.032 29.700 0.028 0.000 1.106 14 E HN 0.616 nan 8.360 nan 0.000 0.408 15 E N 2.587 122.822 120.200 0.058 0.000 2.222 15 E HA 0.265 4.615 4.350 -0.000 0.000 0.267 15 E C -0.418 176.199 176.600 0.028 0.000 0.884 15 E CA -0.975 55.451 56.400 0.043 0.000 0.764 15 E CB 1.385 31.110 29.700 0.042 0.000 1.169 15 E HN 0.263 nan 8.360 nan 0.000 0.413 16 Q N 2.190 122.003 119.800 0.021 0.000 2.435 16 Q HA -0.325 4.015 4.340 -0.000 0.000 0.286 16 Q C -0.073 175.936 176.000 0.015 0.000 1.229 16 Q CA 1.145 56.957 55.803 0.015 0.000 0.884 16 Q CB -1.780 26.966 28.738 0.013 0.000 1.245 16 Q HN 0.958 nan 8.270 nan 0.000 0.488 17 N N -2.409 116.301 118.700 0.016 0.000 2.909 17 N HA -0.199 4.541 4.740 -0.000 0.000 0.242 17 N C -0.760 174.760 175.510 0.016 0.000 0.975 17 N CA 0.899 53.958 53.050 0.014 0.000 0.921 17 N CB -0.581 37.912 38.487 0.010 0.000 1.112 17 N HN 0.351 nan 8.380 nan 0.000 0.581 18 S N -0.482 115.230 115.700 0.020 0.000 2.621 18 S HA 0.611 5.081 4.470 -0.000 0.000 0.302 18 S C -0.058 174.561 174.600 0.032 0.000 1.093 18 S CA -0.544 57.669 58.200 0.022 0.000 1.017 18 S CB 2.316 65.528 63.200 0.019 0.000 1.077 18 S HN 0.090 nan 8.310 nan 0.000 0.517 19 V N 2.852 122.785 119.914 0.032 0.000 2.465 19 V HA 0.506 4.626 4.120 -0.000 0.000 0.279 19 V C -0.232 175.892 176.094 0.049 0.000 1.045 19 V CA -0.275 62.051 62.300 0.044 0.000 0.938 19 V CB 1.484 33.328 31.823 0.036 0.000 0.986 19 V HN 0.581 nan 8.190 nan 0.000 0.467 20 V N 6.313 126.272 119.914 0.075 0.000 2.482 20 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 20 V C -0.198 175.950 176.094 0.091 0.000 1.026 20 V CA -0.360 61.977 62.300 0.062 0.000 0.856 20 V CB 1.330 33.177 31.823 0.040 0.000 1.001 20 V HN 1.062 nan 8.190 nan 0.000 0.424 21 c N 5.090 123.727 118.600 0.063 0.000 2.382 21 c HA 0.940 5.509 4.570 -0.000 0.000 0.363 21 c C 0.648 174.768 174.090 0.051 0.000 1.213 21 c CA -0.154 56.220 56.329 0.075 0.000 2.363 21 c CB 0.736 43.266 42.510 0.033 0.000 2.397 21 c HN 1.056 nan 8.230 nan 0.000 0.573 22 S N -0.096 115.649 115.700 0.075 0.000 2.656 22 S HA 0.818 5.288 4.470 -0.000 0.000 0.273 22 S C -1.107 173.439 174.600 -0.091 0.000 1.168 22 S CA -0.665 57.565 58.200 0.050 0.000 0.817 22 S CB 0.644 63.914 63.200 0.117 0.000 1.146 22 S HN 0.854 nan 8.310 nan 0.000 0.475 23 c N 0.618 119.131 118.600 -0.144 0.000 3.108 23 c HA 0.988 5.558 4.570 -0.000 0.000 0.321 23 c C 0.934 174.817 174.090 -0.346 0.000 1.357 23 c CA -0.490 55.571 56.329 -0.446 0.000 1.562 23 c CB 0.991 43.360 42.510 -0.235 0.000 2.003 23 c HN 1.249 nan 8.230 nan 0.000 0.460 24 A N 0.633 123.177 122.820 -0.461 0.000 2.346 24 A HA 0.526 4.846 4.320 -0.000 0.000 0.252 24 A C 0.242 177.935 177.584 0.182 0.000 1.089 24 A CA -0.162 51.874 52.037 -0.002 0.000 0.797 24 A CB 0.128 19.127 19.000 -0.002 0.000 1.047 24 A HN 0.863 nan 8.150 nan 0.000 0.494 25 R N -0.418 120.201 120.500 0.199 0.000 2.538 25 R HA 0.324 4.664 4.340 -0.000 0.000 0.282 25 R C 1.218 177.610 176.300 0.153 0.000 1.009 25 R CA 1.550 57.741 56.100 0.151 0.000 1.063 25 R CB 0.084 30.454 30.300 0.117 0.000 0.945 25 R HN 1.474 nan 8.270 nan 0.000 0.414 26 G N 1.776 110.624 108.800 0.080 0.000 2.179 26 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 26 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 26 G C -0.707 174.076 174.900 -0.195 0.000 0.990 26 G CA -0.467 44.601 45.100 -0.053 0.000 0.646 26 G HN 0.543 nan 8.290 nan 0.000 0.517 27 Y N 0.711 120.995 120.300 -0.027 0.000 2.536 27 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 27 Y C 0.540 176.417 175.900 -0.039 0.000 1.000 27 Y CA -0.098 57.975 58.100 -0.044 0.000 1.051 27 Y CB 2.322 40.734 38.460 -0.080 0.000 1.259 27 Y HN 0.289 nan 8.280 nan 0.000 0.468 28 T N 0.109 114.739 114.554 0.127 0.000 2.861 28 T HA 0.495 4.845 4.350 -0.000 0.000 0.287 28 T C -1.034 173.695 174.700 0.049 0.000 1.003 28 T CA -0.859 61.279 62.100 0.063 0.000 0.977 28 T CB 1.554 70.440 68.868 0.030 0.000 0.996 28 T HN 0.430 nan 8.240 nan 0.000 0.448 29 L N 2.945 124.182 121.223 0.024 0.000 2.499 29 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 29 L C 0.769 177.645 176.870 0.009 0.000 1.195 29 L CA 0.278 55.122 54.840 0.007 0.000 0.882 29 L CB -0.376 41.683 42.059 0.001 0.000 1.133 29 L HN 1.041 nan 8.230 nan 0.000 0.483 30 A N 3.584 126.407 122.820 0.005 0.000 2.327 30 A HA 0.189 4.509 4.320 -0.000 0.000 0.255 30 A C 1.017 178.602 177.584 0.003 0.000 1.099 30 A CA -0.119 51.922 52.037 0.005 0.000 0.801 30 A CB 0.017 19.020 19.000 0.004 0.000 1.062 30 A HN 0.846 nan 8.150 nan 0.000 0.496 31 D N 0.370 120.771 120.400 0.002 0.000 2.182 31 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 31 D C 1.347 177.648 176.300 0.001 0.000 0.986 31 D CA 1.892 55.893 54.000 0.001 0.000 0.847 31 D CB -0.202 40.599 40.800 0.001 0.000 0.942 31 D HN 0.723 nan 8.370 nan 0.000 0.467 32 N N -0.043 118.657 118.700 0.000 0.000 2.521 32 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 32 N C 1.362 176.872 175.510 0.000 0.000 1.146 32 N CA 1.015 54.065 53.050 -0.000 0.000 0.893 32 N CB -0.383 38.103 38.487 -0.001 0.000 0.975 32 N HN 0.126 nan 8.380 nan 0.000 0.451 33 G N -0.229 108.571 108.800 0.000 0.000 2.180 33 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.263 33 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.263 33 G C 0.756 175.656 174.900 -0.001 0.000 0.989 33 G CA 1.140 46.241 45.100 0.001 0.000 0.692 33 G HN 0.569 nan 8.290 nan 0.000 0.526 34 K N -0.732 119.665 120.400 -0.006 0.000 2.485 34 K HA 0.569 4.889 4.320 -0.000 0.000 0.200 34 K C 1.473 178.057 176.600 -0.027 0.000 1.344 34 K CA 0.341 56.621 56.287 -0.011 0.000 0.948 34 K CB 0.401 32.898 32.500 -0.006 0.000 1.454 34 K HN 0.529 nan 8.250 nan 0.000 0.502 35 A N 1.141 123.948 122.820 -0.022 0.000 2.366 35 A HA 0.321 4.641 4.320 -0.000 0.000 0.249 35 A C -0.276 177.289 177.584 -0.032 0.000 1.084 35 A CA -0.126 51.894 52.037 -0.029 0.000 0.794 35 A CB 0.207 19.200 19.000 -0.013 0.000 1.034 35 A HN 0.418 nan 8.150 nan 0.000 0.491 36 c N 2.570 121.143 118.600 -0.045 0.000 2.319 36 c HA 0.524 5.094 4.570 -0.000 0.000 0.323 36 c C -0.237 173.933 174.090 0.134 0.000 1.277 36 c CA -0.634 55.684 56.329 -0.018 0.000 1.517 36 c CB -0.284 42.093 42.510 -0.222 0.000 2.206 36 c HN 0.577 nan 8.230 nan 0.000 0.486 37 I N 4.896 125.563 120.570 0.162 0.000 2.336 37 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 37 I C -2.257 173.923 176.117 0.104 0.000 0.991 37 I CA -2.785 58.597 61.300 0.137 0.000 1.227 37 I CB 1.027 39.056 38.000 0.047 0.000 1.366 37 I HN 0.243 nan 8.210 nan 0.000 0.466 38 P HA 0.107 nan 4.420 nan 0.000 0.265 38 P C 0.826 177.993 177.300 -0.220 0.000 1.193 38 P CA 0.210 63.071 63.100 -0.398 0.000 0.765 38 P CB 0.751 32.231 31.700 -0.367 0.000 0.823 39 T N 0.877 115.291 114.554 -0.234 0.000 2.851 39 T HA 0.119 4.469 4.350 -0.000 0.000 0.262 39 T C 0.964 175.599 174.700 -0.109 0.000 1.043 39 T CA 1.624 63.651 62.100 -0.123 0.000 1.140 39 T CB -0.211 68.602 68.868 -0.092 0.000 0.872 39 T HN 0.644 nan 8.240 nan 0.000 0.446 40 G N 0.591 109.309 108.800 -0.137 0.000 2.976 40 G HA2 0.577 4.537 3.960 -0.000 0.000 0.276 40 G HA3 0.577 4.537 3.960 -0.000 0.000 0.276 40 G C -2.923 171.903 174.900 -0.123 0.000 1.207 40 G CA -0.883 44.157 45.100 -0.100 0.000 0.803 40 G HN 0.017 nan 8.290 nan 0.000 0.572 41 P HA 0.398 nan 4.420 nan 0.000 0.275 41 P C -1.222 176.051 177.300 -0.045 0.000 1.228 41 P CA -0.047 62.969 63.100 -0.139 0.000 0.786 41 P CB 0.090 31.765 31.700 -0.041 0.000 0.927 42 Y N -0.583 119.683 120.300 -0.056 0.000 3.027 42 Y HA -0.173 4.377 4.550 0.000 0.000 0.195 42 Y C -1.366 174.493 175.900 -0.068 0.000 1.381 42 Y CA -0.404 57.669 58.100 -0.046 0.000 1.015 42 Y CB -2.519 35.925 38.460 -0.027 0.000 1.329 42 Y HN 0.403 nan 8.280 nan 0.000 0.462 43 P HA 0.250 nan 4.420 nan 0.000 0.272 43 P C 0.509 177.819 177.300 0.018 0.000 1.230 43 P CA -0.166 62.834 63.100 -0.166 0.000 0.788 43 P CB 0.733 32.129 31.700 -0.508 0.000 0.949 44 C N -0.982 118.371 119.300 0.088 0.000 2.703 44 C HA 0.537 4.996 4.460 -0.000 0.000 0.411 44 C C 1.702 176.826 174.990 0.223 0.000 1.290 44 C CA 0.535 59.655 59.018 0.169 0.000 2.054 44 C CB -1.045 26.801 27.740 0.177 0.000 2.732 44 C HN 1.008 nan 8.230 nan 0.000 0.650 45 G N 1.485 110.373 108.800 0.146 0.000 2.168 45 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 45 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 45 G C -0.126 174.837 174.900 0.105 0.000 0.977 45 G CA 0.649 45.818 45.100 0.114 0.000 0.659 45 G HN 0.871 nan 8.290 nan 0.000 0.533 46 K N 0.804 121.276 120.400 0.119 0.000 2.206 46 K HA 0.426 4.746 4.320 -0.000 0.000 0.264 46 K C 0.595 177.246 176.600 0.085 0.000 0.967 46 K CA -0.509 55.835 56.287 0.095 0.000 0.844 46 K CB 1.369 33.924 32.500 0.092 0.000 1.099 46 K HN 0.503 nan 8.250 nan 0.000 0.441 47 Q N 0.954 120.793 119.800 0.065 0.000 2.364 47 Q HA 0.083 4.423 4.340 -0.000 0.000 0.267 47 Q C 0.094 176.139 176.000 0.075 0.000 0.999 47 Q CA 0.170 56.011 55.803 0.064 0.000 0.886 47 Q CB 0.471 29.236 28.738 0.045 0.000 1.243 47 Q HN 0.569 nan 8.270 nan 0.000 0.415 48 T N -0.502 114.113 114.554 0.101 0.000 2.817 48 T HA 0.355 4.705 4.350 -0.000 0.000 0.293 48 T C 0.665 175.416 174.700 0.086 0.000 0.964 48 T CA -0.609 61.573 62.100 0.137 0.000 1.085 48 T CB 0.401 69.406 68.868 0.230 0.000 0.921 48 T HN 0.530 nan 8.240 nan 0.000 0.502 49 L N 1.154 122.412 121.223 0.059 0.000 2.693 49 L HA 0.403 4.743 4.340 -0.000 0.000 0.235 49 L C 0.735 177.629 176.870 0.040 0.000 1.127 49 L CA -0.401 54.459 54.840 0.035 0.000 0.914 49 L CB -0.501 41.563 42.059 0.008 0.000 1.193 49 L HN 0.883 nan 8.230 nan 0.000 0.502 50 E N 0.000 120.244 120.200 0.073 0.000 0.000 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 50 E CA 0.000 56.448 56.400 0.081 0.000 0.000 50 E CB 0.000 29.721 29.700 0.036 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000