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 2jy8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPPEADPRL IESLSQMLSM GFSDEGGWLT RLLQTKNYDI GAALDTIQYS DATA SEQUENCE KH 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 2.100 117.803 115.700 0.004 0.000 2.532 2 S HA 0.389 4.862 4.470 0.005 0.000 0.318 2 S C -2.207 172.396 174.600 0.005 0.000 1.083 2 S CA -0.952 57.252 58.200 0.005 0.000 1.131 2 S CB 0.585 63.790 63.200 0.008 0.000 0.973 2 S HN -0.239 8.074 8.310 0.004 0.000 0.468 3 P HA 0.406 4.829 4.420 0.005 0.000 0.294 3 P C -2.279 175.028 177.300 0.011 0.000 1.294 3 P CA -2.144 60.959 63.100 0.005 0.000 0.827 3 P CB 0.254 31.954 31.700 -0.000 0.000 0.992 4 P HA 0.120 4.551 4.420 0.017 0.000 0.282 4 P C -0.847 176.468 177.300 0.025 0.000 1.274 4 P CA 0.074 63.184 63.100 0.017 0.000 0.770 4 P CB 0.256 31.963 31.700 0.013 0.000 0.867 5 E N -0.718 119.502 120.200 0.033 0.000 4.202 5 E HA -0.352 4.026 4.350 0.047 0.000 0.388 5 E C -0.953 175.698 176.600 0.084 0.000 0.580 5 E CA 1.052 57.482 56.400 0.050 0.000 1.386 5 E CB -1.407 28.317 29.700 0.041 0.000 1.836 5 E HN 0.691 9.068 8.360 0.030 0.000 0.378 6 A N -2.045 120.808 122.820 0.055 0.000 2.631 6 A HA 0.180 4.544 4.320 0.074 0.000 0.294 6 A C -1.009 176.579 177.584 0.006 0.000 1.156 6 A CA -0.334 51.726 52.037 0.038 0.000 0.963 6 A CB 0.446 19.453 19.000 0.011 0.000 1.202 6 A HN -0.418 7.645 8.150 0.036 0.108 0.523 7 D N -2.278 118.135 120.400 0.022 0.000 2.410 7 D HA 0.076 4.714 4.640 -0.004 0.000 0.218 7 D C -1.273 175.042 176.300 0.024 0.000 1.359 7 D CA 2.373 56.380 54.000 0.011 0.000 1.348 7 D CB -0.927 39.878 40.800 0.009 0.000 1.797 7 D HN -0.336 7.989 8.370 0.040 0.069 0.409 8 P HA -0.084 4.352 4.420 0.027 0.000 0.208 8 P C 1.132 178.456 177.300 0.040 0.000 1.200 8 P CA 2.337 65.456 63.100 0.030 0.000 0.924 8 P CB 0.004 31.719 31.700 0.026 0.000 0.774 9 R N -3.058 117.471 120.500 0.049 0.000 2.261 9 R HA -0.250 4.115 4.340 0.041 0.000 0.236 9 R C 2.171 178.529 176.300 0.096 0.000 1.141 9 R CA 2.730 58.865 56.100 0.059 0.000 1.001 9 R CB -1.172 29.159 30.300 0.052 0.000 0.866 9 R HN 0.327 8.625 8.270 0.045 0.000 0.468 10 L N -1.197 120.086 121.223 0.100 0.000 2.200 10 L HA -0.013 4.426 4.340 0.164 0.000 0.200 10 L C 1.545 178.437 176.870 0.037 0.000 1.072 10 L CA 1.877 56.773 54.840 0.094 0.000 0.787 10 L CB 0.403 42.478 42.059 0.027 0.000 0.957 10 L HN -0.582 7.516 8.230 0.077 0.178 0.459 11 I N -1.766 118.819 120.570 0.025 0.000 3.083 11 I HA -0.416 3.760 4.170 0.010 0.000 0.273 11 I C 1.239 177.374 176.117 0.030 0.000 1.297 11 I CA 2.378 63.690 61.300 0.020 0.000 1.452 11 I CB 0.049 38.062 38.000 0.022 0.000 1.078 11 I HN 0.704 8.793 8.210 0.028 0.138 0.484 12 E N -0.488 119.733 120.200 0.035 0.000 2.030 12 E HA -0.167 4.204 4.350 0.035 0.000 0.189 12 E C 2.248 178.871 176.600 0.038 0.000 0.974 12 E CA 1.809 58.230 56.400 0.036 0.000 0.807 12 E CB -0.789 28.931 29.700 0.033 0.000 0.771 12 E HN -0.168 8.142 8.360 0.041 0.075 0.451 13 S N 0.739 116.463 115.700 0.040 0.000 2.428 13 S HA -0.287 4.207 4.470 0.040 0.000 0.240 13 S C 2.291 176.916 174.600 0.040 0.000 1.036 13 S CA 2.784 61.008 58.200 0.039 0.000 1.009 13 S CB -0.309 62.914 63.200 0.039 0.000 0.803 13 S HN -0.397 7.940 8.310 0.045 0.000 0.486 14 L N 0.415 121.658 121.223 0.033 0.000 2.240 14 L HA -0.112 4.253 4.340 0.042 0.000 0.211 14 L C 1.559 178.467 176.870 0.063 0.000 1.106 14 L CA 1.725 56.589 54.840 0.040 0.000 0.793 14 L CB -0.555 41.516 42.059 0.020 0.000 0.927 14 L HN -0.542 7.666 8.230 0.029 0.039 0.446 15 S N -1.232 114.500 115.700 0.054 0.000 2.444 15 S HA -0.364 4.139 4.470 0.056 0.000 0.244 15 S C 0.943 175.584 174.600 0.068 0.000 1.025 15 S CA 3.177 61.410 58.200 0.056 0.000 0.995 15 S CB -0.058 63.170 63.200 0.046 0.000 0.781 15 S HN 0.496 8.662 8.310 0.046 0.172 0.496 16 Q N -2.088 117.760 119.800 0.080 0.000 2.163 16 Q HA -0.068 4.319 4.340 0.078 0.000 0.198 16 Q C 1.526 177.605 176.000 0.132 0.000 0.954 16 Q CA 1.924 57.785 55.803 0.096 0.000 0.851 16 Q CB -0.021 28.778 28.738 0.103 0.000 0.928 16 Q HN -0.606 7.644 8.270 0.076 0.065 0.459 17 M N 0.440 120.141 119.600 0.167 0.000 2.556 17 M HA 0.035 4.665 4.480 0.251 0.000 0.259 17 M C 1.464 177.871 176.300 0.178 0.000 1.175 17 M CA -0.205 55.239 55.300 0.241 0.000 1.202 17 M CB -0.050 32.770 32.600 0.367 0.000 1.298 17 M HN 0.095 8.342 8.290 0.139 0.126 0.492 18 L N 0.715 122.014 121.223 0.127 0.000 2.456 18 L HA -0.259 4.146 4.340 0.109 0.000 0.225 18 L C 0.780 177.708 176.870 0.096 0.000 1.142 18 L CA 1.948 56.849 54.840 0.101 0.000 0.796 18 L CB -0.892 41.210 42.059 0.072 0.000 0.920 18 L HN 0.247 8.431 8.230 0.110 0.112 0.446 19 S N -4.292 111.465 115.700 0.094 0.000 2.528 19 S HA -0.249 4.261 4.470 0.066 0.000 0.244 19 S C 0.625 175.269 174.600 0.074 0.000 0.982 19 S CA 2.190 60.435 58.200 0.075 0.000 0.953 19 S CB -0.160 63.080 63.200 0.066 0.000 0.754 19 S HN -0.217 8.071 8.310 0.102 0.083 0.529 20 M N 0.020 119.678 119.600 0.097 0.000 2.669 20 M HA 0.143 4.661 4.480 0.063 0.000 0.248 20 M C -0.516 175.840 176.300 0.095 0.000 1.382 20 M CA 0.692 56.046 55.300 0.090 0.000 1.158 20 M CB 2.734 35.397 32.600 0.104 0.000 1.371 20 M HN -0.402 7.861 8.290 0.121 0.100 0.540 21 G N 0.152 109.026 108.800 0.125 0.000 2.455 21 G HA2 -0.325 3.675 3.960 0.067 0.000 0.169 21 G HA3 -0.325 3.664 3.960 0.048 0.000 0.169 21 G C -1.567 173.444 174.900 0.185 0.000 1.074 21 G CA -0.435 44.723 45.100 0.095 0.000 0.796 21 G HN -0.303 7.999 8.290 0.147 0.076 0.489 22 F N -0.940 119.044 119.950 0.056 0.000 2.619 22 F HA 0.343 4.894 4.527 0.040 0.000 0.308 22 F C -2.563 173.335 175.800 0.164 0.000 1.097 22 F CA -2.224 55.828 58.000 0.087 0.000 0.953 22 F CB 2.570 41.629 39.000 0.098 0.000 1.287 22 F HN -0.863 7.586 8.300 0.247 0.000 0.446 23 S N 2.157 117.369 115.700 -0.814 0.000 2.690 23 S HA 0.223 4.461 4.470 -0.388 0.000 0.291 23 S C -1.489 172.426 174.600 -1.141 0.000 1.138 23 S CA -1.004 56.804 58.200 -0.652 0.000 1.013 23 S CB 2.022 65.163 63.200 -0.098 0.000 1.053 23 S HN 0.264 8.182 8.310 -0.654 0.000 0.539 24 D N -0.559 119.447 120.400 -0.657 0.000 2.393 24 D HA 0.001 4.604 4.640 -0.062 0.000 0.232 24 D C -0.971 175.141 176.300 -0.314 0.000 1.192 24 D CA 0.071 53.691 54.000 -0.633 0.000 0.882 24 D CB -0.395 39.420 40.800 -1.642 0.000 1.038 24 D HN 0.072 8.107 8.370 -0.559 0.000 0.499 25 E N 3.707 123.928 120.200 0.035 0.000 2.452 25 E HA -0.007 4.352 4.350 0.013 0.000 0.197 25 E C 0.732 177.421 176.600 0.148 0.000 1.022 25 E CA 0.780 57.248 56.400 0.113 0.000 0.890 25 E CB 0.573 30.421 29.700 0.247 0.000 0.918 25 E HN -0.083 8.442 8.360 0.275 0.000 0.496 26 G N -1.998 106.959 108.800 0.260 0.000 3.284 26 G HA2 0.025 4.096 3.960 0.185 0.000 0.236 26 G HA3 0.025 4.221 3.960 0.394 0.000 0.236 26 G C 0.208 175.206 174.900 0.162 0.000 1.158 26 G CA -0.473 44.785 45.100 0.265 0.000 0.774 26 G HN -0.146 8.329 8.290 0.387 0.048 0.545 27 G N -0.464 108.326 108.800 -0.016 0.000 2.189 27 G HA2 -0.322 3.579 3.960 -0.167 0.000 0.267 27 G HA3 -0.322 3.628 3.960 -0.017 0.000 0.267 27 G C 1.044 175.897 174.900 -0.079 0.000 0.975 27 G CA 0.305 45.355 45.100 -0.084 0.000 0.644 27 G HN -0.149 8.012 8.290 -0.084 0.078 0.537 28 W N -1.741 119.575 121.300 0.025 0.000 2.332 28 W HA -0.365 4.311 4.660 0.026 0.000 0.321 28 W C 0.079 176.608 176.519 0.017 0.000 1.219 28 W CA 2.081 59.444 57.345 0.029 0.000 1.277 28 W CB -1.011 28.479 29.460 0.051 0.000 1.161 28 W HN -0.106 8.090 8.180 0.193 0.100 0.476 29 L N 0.349 120.858 121.223 -1.189 0.000 2.056 29 L HA -0.317 3.754 4.340 -0.448 0.000 0.207 29 L C 1.688 178.270 176.870 -0.480 0.000 1.078 29 L CA 2.537 56.721 54.840 -1.093 0.000 0.749 29 L CB -0.263 40.611 42.059 -1.974 0.000 0.901 29 L HN -0.793 5.907 8.230 -2.661 -0.067 0.433 30 T N 0.534 114.808 114.554 -0.466 0.000 2.635 30 T HA -0.527 3.673 4.350 -0.250 0.000 0.265 30 T C 1.574 176.194 174.700 -0.134 0.000 1.058 30 T CA 4.347 66.296 62.100 -0.252 0.000 1.162 30 T CB -0.381 68.367 68.868 -0.200 0.000 0.859 30 T HN 0.445 8.942 8.240 -0.632 -0.636 0.449 31 R N 0.398 120.845 120.500 -0.088 0.000 2.113 31 R HA -0.321 4.006 4.340 -0.022 0.000 0.244 31 R C 1.731 178.021 176.300 -0.016 0.000 1.142 31 R CA 2.557 58.642 56.100 -0.026 0.000 0.953 31 R CB -0.703 29.606 30.300 0.015 0.000 0.860 31 R HN -0.765 7.450 8.270 -0.099 -0.005 0.438 32 L N -1.650 119.563 121.223 -0.017 0.000 1.932 32 L HA -0.318 4.037 4.340 0.026 0.000 0.217 32 L C 2.273 179.138 176.870 -0.009 0.000 1.077 32 L CA 2.829 57.673 54.840 0.005 0.000 0.765 32 L CB -0.322 41.757 42.059 0.033 0.000 0.888 32 L HN 0.064 8.189 8.230 -0.032 0.087 0.433 33 L N -0.918 120.281 121.223 -0.039 0.000 2.103 33 L HA -0.409 3.945 4.340 0.023 0.000 0.215 33 L C 2.678 179.579 176.870 0.051 0.000 1.080 33 L CA 2.719 57.559 54.840 0.001 0.000 0.764 33 L CB -1.614 40.418 42.059 -0.046 0.000 0.890 33 L HN -0.315 7.859 8.230 -0.093 0.000 0.435 34 Q N -1.244 118.568 119.800 0.020 0.000 2.325 34 Q HA -0.287 4.104 4.340 0.085 0.000 0.211 34 Q C 2.948 178.950 176.000 0.003 0.000 0.988 34 Q CA 2.914 58.737 55.803 0.033 0.000 0.887 34 Q CB -0.550 28.191 28.738 0.005 0.000 0.915 34 Q HN 0.410 8.570 8.270 -0.017 0.100 0.440 35 T N 2.792 117.343 114.554 -0.006 0.000 2.822 35 T HA -0.419 3.914 4.350 -0.028 0.000 0.270 35 T C 1.128 175.781 174.700 -0.078 0.000 1.064 35 T CA 3.504 65.588 62.100 -0.028 0.000 1.131 35 T CB -0.233 68.627 68.868 -0.012 0.000 0.858 35 T HN 0.575 8.613 8.240 0.004 0.204 0.483 36 K N -1.008 119.329 120.400 -0.105 0.000 2.283 36 K HA -0.110 4.058 4.320 -0.254 0.000 0.202 36 K C -0.525 175.788 176.600 -0.479 0.000 1.048 36 K CA 0.644 56.738 56.287 -0.322 0.000 0.948 36 K CB 0.200 32.449 32.500 -0.418 0.000 0.742 36 K HN 0.041 8.122 8.250 -0.022 0.155 0.458 37 N N -7.875 110.670 118.700 -0.260 0.000 2.984 37 N HA -0.346 4.367 4.740 -0.092 -0.028 0.199 37 N C -0.994 174.474 175.510 -0.069 0.000 0.934 37 N CA 1.454 54.398 53.050 -0.176 0.000 1.043 37 N CB -1.200 37.162 38.487 -0.209 0.000 1.015 37 N HN 0.556 8.661 8.380 -0.130 0.197 0.557 38 Y N -3.055 117.222 120.300 -0.039 0.000 2.915 38 Y HA 0.419 4.945 4.550 -0.040 0.000 0.244 38 Y C -1.484 174.381 175.900 -0.058 0.000 1.600 38 Y CA -2.142 55.931 58.100 -0.045 0.000 1.161 38 Y CB 0.011 38.445 38.460 -0.043 0.000 1.151 38 Y HN -0.516 7.674 8.280 -0.050 0.060 0.603 39 D N -0.687 119.786 120.400 0.122 0.000 2.732 39 D HA 0.322 4.964 4.640 0.003 0.000 0.229 39 D C -0.090 176.074 176.300 -0.226 0.000 1.152 39 D CA -1.384 52.573 54.000 -0.072 0.000 0.854 39 D CB 3.497 44.228 40.800 -0.114 0.000 1.590 39 D HN -0.144 8.110 8.370 -0.192 0.000 0.468 40 I N 3.772 124.240 120.570 -0.170 0.000 2.761 40 I HA -0.071 3.978 4.170 -0.201 0.000 0.261 40 I C 0.887 176.844 176.117 -0.267 0.000 1.198 40 I CA 0.840 62.011 61.300 -0.215 0.000 1.482 40 I CB 0.344 38.207 38.000 -0.228 0.000 1.100 40 I HN 0.505 8.635 8.210 -0.132 0.000 0.445 41 G N -0.626 108.018 108.800 -0.260 0.000 2.547 41 G HA2 -0.432 3.333 3.960 -0.325 0.000 0.221 41 G HA3 -0.432 3.378 3.960 -0.250 0.000 0.221 41 G C 0.526 175.238 174.900 -0.313 0.000 1.140 41 G CA 2.524 47.451 45.100 -0.289 0.000 0.760 41 G HN -0.403 7.891 8.290 -0.223 -0.138 0.583 42 A N 0.177 122.814 122.820 -0.304 0.000 1.929 42 A HA -0.065 4.107 4.320 -0.247 0.000 0.216 42 A C 0.396 177.827 177.584 -0.255 0.000 1.176 42 A CA 1.927 53.789 52.037 -0.290 0.000 0.628 42 A CB -0.501 18.279 19.000 -0.366 0.000 0.816 42 A HN -0.714 7.242 8.150 -0.320 0.003 0.444 43 A N -2.092 120.571 122.820 -0.262 0.000 1.832 43 A HA -0.218 4.017 4.320 -0.142 0.000 0.214 43 A C 1.624 179.116 177.584 -0.155 0.000 1.204 43 A CA 2.045 53.975 52.037 -0.178 0.000 0.606 43 A CB 0.204 19.116 19.000 -0.148 0.000 0.849 43 A HN -0.706 7.122 8.150 -0.303 0.140 0.445 44 L N -2.532 118.566 121.223 -0.208 0.000 2.197 44 L HA -0.372 3.893 4.340 -0.125 0.000 0.215 44 L C 1.626 178.418 176.870 -0.129 0.000 1.095 44 L CA 2.903 57.633 54.840 -0.185 0.000 0.764 44 L CB -0.516 41.373 42.059 -0.282 0.000 0.897 44 L HN 0.628 8.592 8.230 -0.242 0.120 0.436 45 D N -2.939 117.286 120.400 -0.293 0.000 2.351 45 D HA -0.165 4.103 4.640 -0.619 0.000 0.216 45 D C 0.976 177.330 176.300 0.089 0.000 0.968 45 D CA 2.426 56.274 54.000 -0.252 0.000 0.899 45 D CB -0.245 40.384 40.800 -0.285 0.000 0.907 45 D HN -0.383 7.764 8.370 -0.314 0.034 0.514 46 T N -3.668 110.909 114.554 0.038 0.000 3.051 46 T HA -0.057 4.331 4.350 0.063 0.000 0.255 46 T C 1.046 175.793 174.700 0.078 0.000 1.085 46 T CA 1.472 63.604 62.100 0.053 0.000 1.109 46 T CB 0.942 69.816 68.868 0.010 0.000 0.921 46 T HN -0.070 7.947 8.240 -0.027 0.206 0.488 47 I N -0.888 119.736 120.570 0.089 0.000 2.756 47 I HA -0.390 3.806 4.170 0.044 0.000 0.262 47 I C -0.075 176.059 176.117 0.029 0.000 1.225 47 I CA 1.650 62.986 61.300 0.059 0.000 1.472 47 I CB -0.429 37.594 38.000 0.039 0.000 1.094 47 I HN -0.504 7.644 8.210 0.092 0.117 0.454 48 Q N -5.308 114.537 119.800 0.076 0.000 1.541 48 Q HA 0.016 4.310 4.340 -0.077 0.000 0.162 48 Q C -1.530 174.482 176.000 0.020 0.000 0.396 48 Q CA -0.659 55.096 55.803 -0.079 0.000 0.696 48 Q CB 0.306 28.833 28.738 -0.351 0.000 0.765 48 Q HN -0.968 7.383 8.270 0.230 0.057 0.145 49 Y N 1.134 121.418 120.300 -0.026 0.000 3.093 49 Y HA -0.289 4.253 4.550 -0.015 0.000 0.232 49 Y C 0.020 175.909 175.900 -0.017 0.000 0.963 49 Y CA 0.825 58.911 58.100 -0.023 0.000 0.735 49 Y CB -2.281 36.157 38.460 -0.036 0.000 1.008 49 Y HN 0.215 7.872 8.280 -1.037 0.000 0.396 50 S N 0.591 116.343 115.700 0.087 0.000 6.977 50 S HA -0.022 4.485 4.470 0.062 0.000 0.096 50 S C -1.527 173.102 174.600 0.048 0.000 1.510 50 S CA 0.189 58.429 58.200 0.066 0.000 0.924 50 S CB 1.033 64.275 63.200 0.070 0.000 1.182 50 S HN -0.302 8.036 8.310 0.035 -0.006 0.535 51 K N 1.703 122.138 120.400 0.058 0.000 2.523 51 K HA 0.282 4.642 4.320 0.067 0.000 0.257 51 K C -0.586 176.090 176.600 0.125 0.000 0.932 51 K CA 0.265 56.596 56.287 0.072 0.000 0.812 51 K CB 0.896 33.427 32.500 0.053 0.000 1.326 51 K HN 0.004 8.292 8.250 0.063 0.000 0.433 52 H N 0.000 119.073 119.070 0.005 0.000 2.539 52 H HA 0.000 4.562 4.556 0.010 0.000 0.296 52 H CA 0.000 56.052 56.048 0.007 0.000 1.023 52 H CB 0.000 29.764 29.762 0.004 0.000 1.292 52 H HN 0.000 8.390 8.280 0.183 0.000 0.496