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 3fxd_1_C DATA FIRST_RESID 4 DATA SEQUENCE QLSDEQKETI LKALNDAIEK GPWDKSNFLR VIGKKLIAIR DRFLKRIGAA 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.017 176.000 0.029 0.000 1.003 4 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 4 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 5 L N 3.025 124.272 121.223 0.039 0.000 2.312 5 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 5 L C 0.727 177.622 176.870 0.041 0.000 1.070 5 L CA -0.449 54.423 54.840 0.053 0.000 0.805 5 L CB 1.405 43.521 42.059 0.095 0.000 1.174 5 L HN 0.083 nan 8.230 nan 0.000 0.434 6 S N 0.139 115.862 115.700 0.039 0.000 2.652 6 S HA 0.157 4.627 4.470 -0.000 0.000 0.270 6 S C 0.542 175.163 174.600 0.036 0.000 1.243 6 S CA -0.789 57.428 58.200 0.029 0.000 0.999 6 S CB 1.454 64.668 63.200 0.024 0.000 0.973 6 S HN 0.585 nan 8.310 nan 0.000 0.544 7 D N 1.279 121.695 120.400 0.025 0.000 2.158 7 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 7 D C 2.014 178.337 176.300 0.038 0.000 0.995 7 D CA 1.605 55.621 54.000 0.026 0.000 0.846 7 D CB -0.183 40.626 40.800 0.015 0.000 0.941 7 D HN 0.813 nan 8.370 nan 0.000 0.456 8 E N 0.868 121.087 120.200 0.033 0.000 2.150 8 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 8 E C 1.916 178.542 176.600 0.043 0.000 0.985 8 E CA 0.700 57.120 56.400 0.033 0.000 0.814 8 E CB -0.591 29.123 29.700 0.023 0.000 0.752 8 E HN 0.445 nan 8.360 nan 0.000 0.466 9 Q N 0.773 120.603 119.800 0.050 0.000 2.123 9 Q HA -0.008 4.332 4.340 -0.000 0.000 0.199 9 Q C 2.129 178.192 176.000 0.104 0.000 0.966 9 Q CA 0.979 56.817 55.803 0.058 0.000 0.845 9 Q CB 0.002 28.773 28.738 0.055 0.000 0.907 9 Q HN 0.243 nan 8.270 nan 0.000 0.439 10 K N 0.503 120.990 120.400 0.145 0.000 2.057 10 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 10 K C 2.001 178.744 176.600 0.240 0.000 1.049 10 K CA 1.358 57.806 56.287 0.269 0.000 0.931 10 K CB 0.014 32.604 32.500 0.151 0.000 0.714 10 K HN 0.042 nan 8.250 nan 0.000 0.440 11 E N 0.771 121.048 120.200 0.127 0.000 2.051 11 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 11 E C 1.735 178.380 176.600 0.075 0.000 0.991 11 E CA 2.051 58.508 56.400 0.095 0.000 0.799 11 E CB -0.357 29.377 29.700 0.057 0.000 0.748 11 E HN 0.129 nan 8.360 nan 0.000 0.449 12 T N 0.931 115.516 114.554 0.052 0.000 2.684 12 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 12 T C 1.947 176.642 174.700 -0.008 0.000 1.036 12 T CA 1.660 63.772 62.100 0.020 0.000 1.148 12 T CB -0.328 68.546 68.868 0.010 0.000 0.863 12 T HN 0.168 nan 8.240 nan 0.000 0.436 13 I N 0.572 121.123 120.570 -0.032 0.000 2.179 13 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 13 I C 2.358 178.380 176.117 -0.159 0.000 1.088 13 I CA 0.898 62.093 61.300 -0.175 0.000 1.357 13 I CB -0.383 37.385 38.000 -0.387 0.000 1.051 13 I HN 0.173 nan 8.210 nan 0.000 0.409 14 L N 0.910 122.152 121.223 0.033 0.000 2.083 14 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 14 L C 2.387 179.288 176.870 0.052 0.000 1.083 14 L CA 1.920 56.836 54.840 0.127 0.000 0.752 14 L CB -0.723 41.484 42.059 0.248 0.000 0.899 14 L HN 0.033 nan 8.230 nan 0.000 0.433 15 K N -0.075 120.348 120.400 0.038 0.000 2.057 15 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 15 K C 2.049 178.655 176.600 0.010 0.000 1.049 15 K CA 1.388 57.691 56.287 0.026 0.000 0.931 15 K CB -0.482 32.032 32.500 0.023 0.000 0.714 15 K HN 0.465 nan 8.250 nan 0.000 0.440 16 A N 1.249 124.061 122.820 -0.013 0.000 1.908 16 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 16 A C 2.410 179.985 177.584 -0.015 0.000 1.181 16 A CA 1.383 53.408 52.037 -0.020 0.000 0.627 16 A CB -0.605 18.367 19.000 -0.047 0.000 0.818 16 A HN 0.278 nan 8.150 nan 0.000 0.445 17 L N -0.399 120.801 121.223 -0.038 0.000 2.017 17 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 17 L C 2.365 179.243 176.870 0.014 0.000 1.073 17 L CA 1.314 56.136 54.840 -0.030 0.000 0.745 17 L CB -0.620 41.405 42.059 -0.056 0.000 0.894 17 L HN 0.352 nan 8.230 nan 0.000 0.432 18 N N -0.097 118.619 118.700 0.026 0.000 2.166 18 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 18 N C 1.448 176.992 175.510 0.056 0.000 1.019 18 N CA 1.315 54.391 53.050 0.042 0.000 0.856 18 N CB -0.355 38.157 38.487 0.042 0.000 0.993 18 N HN 0.298 nan 8.380 nan 0.000 0.426 19 D N 0.654 121.083 120.400 0.048 0.000 2.144 19 D HA -0.015 4.625 4.640 -0.000 0.000 0.200 19 D C 1.809 178.160 176.300 0.086 0.000 0.978 19 D CA 0.927 54.959 54.000 0.052 0.000 0.833 19 D CB -0.277 40.543 40.800 0.034 0.000 0.961 19 D HN 0.213 nan 8.370 nan 0.000 0.470 20 A N 0.653 123.536 122.820 0.104 0.000 1.902 20 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 20 A C 2.352 180.158 177.584 0.370 0.000 1.181 20 A CA 0.843 52.994 52.037 0.190 0.000 0.623 20 A CB -0.670 18.423 19.000 0.155 0.000 0.818 20 A HN 0.187 nan 8.150 nan 0.000 0.443 21 I N -0.707 120.024 120.570 0.267 0.000 2.252 21 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 21 I C 2.583 178.907 176.117 0.346 0.000 1.102 21 I CA 1.800 63.296 61.300 0.326 0.000 1.385 21 I CB -0.256 37.807 38.000 0.104 0.000 1.064 21 I HN 0.560 nan 8.210 nan 0.000 0.414 22 E N 1.888 122.196 120.200 0.180 0.000 2.072 22 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 22 E C 2.070 178.701 176.600 0.052 0.000 0.985 22 E CA 1.305 57.768 56.400 0.106 0.000 0.801 22 E CB 0.082 29.820 29.700 0.064 0.000 0.750 22 E HN 0.522 nan 8.360 nan 0.000 0.452 23 K N -0.252 120.168 120.400 0.033 0.000 2.379 23 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 23 K C 0.900 177.382 176.600 -0.198 0.000 1.031 23 K CA 0.380 56.635 56.287 -0.054 0.000 1.037 23 K CB 0.392 32.872 32.500 -0.032 0.000 0.824 23 K HN 0.038 nan 8.250 nan 0.000 0.516 24 G N 3.060 111.689 108.800 -0.285 0.000 2.614 24 G HA2 0.096 4.056 3.960 -0.000 0.000 0.239 24 G HA3 0.096 4.056 3.960 -0.000 0.000 0.239 24 G C -1.969 172.159 174.900 -1.287 0.000 1.240 24 G CA -1.149 43.328 45.100 -1.039 0.000 0.842 24 G HN 0.126 nan 8.290 nan 0.000 0.584 25 P HA 0.083 nan 4.420 nan 0.000 0.228 25 P C 0.136 177.152 177.300 -0.473 0.000 1.764 25 P CA -0.343 62.357 63.100 -0.666 0.000 0.929 25 P CB -0.383 31.055 31.700 -0.438 0.000 1.675 26 W N -0.320 120.962 121.300 -0.030 0.000 2.848 26 W HA 0.027 4.687 4.660 -0.000 0.000 0.241 26 W C 1.037 177.538 176.519 -0.031 0.000 1.289 26 W CA -0.257 57.061 57.345 -0.045 0.000 1.396 26 W CB -0.325 29.106 29.460 -0.047 0.000 1.138 26 W HN 0.076 nan 8.180 nan 0.000 0.677 27 D N -0.490 119.961 120.400 0.085 0.000 2.513 27 D HA 0.011 4.651 4.640 -0.000 0.000 0.222 27 D C 1.694 178.010 176.300 0.028 0.000 1.210 27 D CA 0.185 54.222 54.000 0.062 0.000 0.825 27 D CB 0.374 41.200 40.800 0.044 0.000 1.037 27 D HN 0.025 nan 8.370 nan 0.000 0.506 28 K N 0.392 120.798 120.400 0.011 0.000 2.400 28 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 28 K C 0.860 177.484 176.600 0.041 0.000 1.033 28 K CA 0.282 56.572 56.287 0.006 0.000 1.021 28 K CB 0.665 33.148 32.500 -0.029 0.000 0.808 28 K HN 0.163 nan 8.250 nan 0.000 0.505 29 S N -1.274 114.468 115.700 0.071 0.000 2.595 29 S HA 0.285 4.755 4.470 -0.000 0.000 0.270 29 S C 0.215 174.883 174.600 0.114 0.000 1.145 29 S CA -0.878 57.380 58.200 0.097 0.000 0.825 29 S CB 0.752 64.033 63.200 0.136 0.000 1.107 29 S HN -0.118 nan 8.310 nan 0.000 0.461 30 N N 0.315 119.086 118.700 0.119 0.000 2.166 30 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 30 N C 1.239 176.842 175.510 0.155 0.000 1.019 30 N CA 1.568 54.686 53.050 0.114 0.000 0.856 30 N CB -0.627 37.921 38.487 0.102 0.000 0.993 30 N HN 0.618 nan 8.380 nan 0.000 0.426 31 F N 1.928 121.909 119.950 0.051 0.000 2.113 31 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 31 F C 2.101 177.956 175.800 0.092 0.000 1.103 31 F CA 0.898 58.932 58.000 0.057 0.000 1.248 31 F CB -0.508 38.522 39.000 0.050 0.000 0.999 31 F HN -0.113 nan 8.300 nan 0.000 0.475 32 L N -0.112 121.093 121.223 -0.030 0.000 2.265 32 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 32 L C 2.518 179.441 176.870 0.089 0.000 1.117 32 L CA 1.004 55.836 54.840 -0.013 0.000 0.782 32 L CB -0.568 41.574 42.059 0.138 0.000 0.914 32 L HN 0.096 nan 8.230 nan 0.000 0.441 33 R N -0.116 120.418 120.500 0.056 0.000 2.075 33 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 33 R C 2.131 178.410 176.300 -0.034 0.000 1.126 33 R CA 1.201 57.336 56.100 0.058 0.000 0.963 33 R CB -0.548 29.785 30.300 0.054 0.000 0.858 33 R HN 0.068 nan 8.270 nan 0.000 0.435 34 V N 0.805 120.667 119.914 -0.086 0.000 2.295 34 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 34 V C 2.178 178.140 176.094 -0.219 0.000 1.049 34 V CA 1.591 63.815 62.300 -0.127 0.000 1.024 34 V CB -0.465 31.295 31.823 -0.106 0.000 0.648 34 V HN 0.261 nan 8.190 nan 0.000 0.447 35 I N 1.102 121.476 120.570 -0.328 0.000 2.226 35 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 35 I C 2.672 178.462 176.117 -0.545 0.000 1.100 35 I CA 1.974 63.036 61.300 -0.396 0.000 1.374 35 I CB -2.054 35.726 38.000 -0.368 0.000 1.057 35 I HN 0.382 nan 8.210 nan 0.000 0.413 36 G N 0.990 109.503 108.800 -0.478 0.000 2.446 36 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 36 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 36 G C 1.774 176.410 174.900 -0.439 0.000 1.168 36 G CA 0.812 45.505 45.100 -0.678 0.000 0.771 36 G HN 0.246 nan 8.290 nan 0.000 0.551 37 K N 0.341 120.597 120.400 -0.241 0.000 2.097 37 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 37 K C 2.279 178.768 176.600 -0.185 0.000 1.049 37 K CA 1.238 57.425 56.287 -0.166 0.000 0.933 37 K CB -0.141 32.299 32.500 -0.100 0.000 0.717 37 K HN 0.304 nan 8.250 nan 0.000 0.442 38 K N 0.649 120.915 120.400 -0.224 0.000 2.097 38 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 38 K C 1.785 178.251 176.600 -0.224 0.000 1.050 38 K CA 0.931 57.101 56.287 -0.194 0.000 0.938 38 K CB -0.419 31.966 32.500 -0.192 0.000 0.718 38 K HN 0.055 nan 8.250 nan 0.000 0.442 39 L N 0.752 121.766 121.223 -0.349 0.000 2.046 39 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 39 L C 1.955 178.690 176.870 -0.226 0.000 1.077 39 L CA 1.590 56.224 54.840 -0.345 0.000 0.747 39 L CB -0.342 41.358 42.059 -0.597 0.000 0.896 39 L HN 0.284 nan 8.230 nan 0.000 0.432 40 I N -0.519 119.919 120.570 -0.219 0.000 2.226 40 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 40 I C 2.549 178.619 176.117 -0.079 0.000 1.100 40 I CA 1.146 62.373 61.300 -0.123 0.000 1.374 40 I CB -0.615 37.323 38.000 -0.103 0.000 1.057 40 I HN 0.361 nan 8.210 nan 0.000 0.413 41 A N 1.005 123.773 122.820 -0.087 0.000 1.933 41 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 41 A C 2.275 179.836 177.584 -0.037 0.000 1.175 41 A CA 1.431 53.435 52.037 -0.055 0.000 0.628 41 A CB -0.749 18.215 19.000 -0.060 0.000 0.814 41 A HN 0.389 nan 8.150 nan 0.000 0.444 42 I N -1.070 119.466 120.570 -0.057 0.000 2.226 42 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 42 I C 2.752 178.876 176.117 0.012 0.000 1.100 42 I CA 1.310 62.590 61.300 -0.033 0.000 1.374 42 I CB -0.344 37.614 38.000 -0.070 0.000 1.057 42 I HN 0.306 nan 8.210 nan 0.000 0.413 43 R N 1.303 121.801 120.500 -0.003 0.000 2.073 43 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 43 R C 1.646 178.003 176.300 0.095 0.000 1.134 43 R CA 2.011 58.142 56.100 0.051 0.000 0.952 43 R CB -0.631 29.678 30.300 0.015 0.000 0.850 43 R HN 0.305 nan 8.270 nan 0.000 0.433 44 D N 0.098 120.523 120.400 0.041 0.000 2.144 44 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 44 D C 1.979 178.301 176.300 0.037 0.000 0.984 44 D CA 0.966 54.984 54.000 0.030 0.000 0.834 44 D CB -0.275 40.527 40.800 0.004 0.000 0.955 44 D HN 0.271 nan 8.370 nan 0.000 0.465 45 R N -0.437 120.092 120.500 0.048 0.000 2.081 45 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 45 R C 2.208 178.557 176.300 0.081 0.000 1.131 45 R CA 0.821 56.950 56.100 0.048 0.000 0.960 45 R CB -0.436 29.892 30.300 0.046 0.000 0.856 45 R HN 0.130 nan 8.270 nan 0.000 0.436 46 F N 1.255 121.191 119.950 -0.022 0.000 2.171 46 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 46 F C 1.775 177.566 175.800 -0.014 0.000 1.090 46 F CA 1.238 59.228 58.000 -0.018 0.000 1.293 46 F CB -0.217 38.772 39.000 -0.018 0.000 1.013 46 F HN -0.010 nan 8.300 nan 0.000 0.486 47 L N 0.044 121.237 121.223 -0.051 0.000 2.017 47 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 47 L C 2.461 179.227 176.870 -0.174 0.000 1.073 47 L CA 1.722 56.479 54.840 -0.139 0.000 0.745 47 L CB -0.627 41.416 42.059 -0.026 0.000 0.894 47 L HN 0.076 nan 8.230 nan 0.000 0.432 48 K N -0.680 119.656 120.400 -0.107 0.000 2.057 48 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 48 K C 2.220 178.743 176.600 -0.128 0.000 1.049 48 K CA 0.879 57.111 56.287 -0.092 0.000 0.931 48 K CB -0.098 32.372 32.500 -0.050 0.000 0.714 48 K HN 0.176 nan 8.250 nan 0.000 0.440 49 R N 1.195 121.598 120.500 -0.162 0.000 2.091 49 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 49 R C 2.259 178.419 176.300 -0.233 0.000 1.136 49 R CA 1.365 57.363 56.100 -0.169 0.000 0.959 49 R CB -0.784 29.425 30.300 -0.152 0.000 0.856 49 R HN 0.460 nan 8.270 nan 0.000 0.437 50 I N -2.710 117.632 120.570 -0.380 0.000 3.646 50 I HA 0.272 4.442 4.170 -0.000 0.000 0.301 50 I C 0.752 176.757 176.117 -0.186 0.000 1.276 50 I CA 0.804 61.910 61.300 -0.324 0.000 1.254 50 I CB -0.015 37.704 38.000 -0.468 0.000 1.020 50 I HN 0.205 nan 8.210 nan 0.000 0.473 51 G N 1.003 109.714 108.800 -0.148 0.000 2.163 51 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.213 51 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.213 51 G C 1.011 175.864 174.900 -0.078 0.000 0.991 51 G CA 0.148 45.191 45.100 -0.095 0.000 0.653 51 G HN 0.661 nan 8.290 nan 0.000 0.518 52 A N -0.624 122.143 122.820 -0.089 0.000 2.076 52 A HA 0.543 4.863 4.320 -0.000 0.000 0.220 52 A C 1.728 179.286 177.584 -0.044 0.000 1.160 52 A CA 2.387 54.387 52.037 -0.062 0.000 0.653 52 A CB -0.211 18.752 19.000 -0.061 0.000 0.801 52 A HN 2.184 nan 8.150 nan 0.000 0.455 53 A N 0.000 122.793 122.820 -0.044 0.000 0.000 53 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 A CA 0.000 52.017 52.037 -0.032 0.000 0.000 53 A CB 0.000 18.983 19.000 -0.029 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000