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 2fyu_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT ASLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE KFK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 0.820 122.050 121.223 0.012 0.000 2.627 2 L HA 0.166 4.506 4.340 0.000 0.000 0.232 2 L C 1.755 178.638 176.870 0.021 0.000 1.150 2 L CA 1.058 55.936 54.840 0.064 0.000 0.917 2 L CB -0.503 41.626 42.059 0.118 0.000 1.104 2 L HN 0.499 nan 8.230 nan 0.000 0.445 3 T N -3.388 111.148 114.554 -0.029 0.000 2.803 3 T HA -0.280 4.070 4.350 0.000 0.000 0.269 3 T C 2.019 176.654 174.700 -0.108 0.000 1.052 3 T CA 0.938 63.012 62.100 -0.043 0.000 1.136 3 T CB -0.314 68.535 68.868 -0.032 0.000 0.864 3 T HN 0.292 nan 8.240 nan 0.000 0.467 4 R N 0.722 121.087 120.500 -0.225 0.000 2.227 4 R HA -0.189 4.151 4.340 0.000 0.000 0.259 4 R C 0.919 176.835 176.300 -0.641 0.000 1.139 4 R CA 2.103 57.919 56.100 -0.474 0.000 0.969 4 R CB -0.617 29.217 30.300 -0.776 0.000 0.903 4 R HN 0.584 nan 8.270 nan 0.000 0.452 5 F N 0.280 120.010 119.950 -0.367 0.000 2.713 5 F HA 0.282 4.809 4.527 0.000 0.000 0.294 5 F C -0.287 175.279 175.800 -0.391 0.000 1.152 5 F CA -0.303 57.217 58.000 -0.801 0.000 1.385 5 F CB 0.446 39.051 39.000 -0.658 0.000 0.981 5 F HN -0.107 nan 8.300 nan 0.000 0.514 6 L N 0.627 121.852 121.223 0.004 0.000 2.343 6 L HA 0.862 5.202 4.340 0.000 0.000 0.278 6 L C 0.110 177.094 176.870 0.189 0.000 0.996 6 L CA -0.462 54.449 54.840 0.119 0.000 0.831 6 L CB 1.666 43.763 42.059 0.063 0.000 1.232 6 L HN 0.189 nan 8.230 nan 0.000 0.413 7 G N 2.811 111.751 108.800 0.234 0.000 2.358 7 G HA2 0.149 4.109 3.960 0.000 0.000 0.303 7 G HA3 0.149 4.109 3.960 0.000 0.000 0.303 7 G C -2.806 172.193 174.900 0.164 0.000 1.537 7 G CA -0.604 44.613 45.100 0.195 0.000 0.928 7 G HN 0.270 nan 8.290 nan 0.000 0.656 8 P HA -0.138 nan 4.420 nan 0.000 0.218 8 P C 1.616 178.928 177.300 0.019 0.000 1.148 8 P CA 0.766 63.896 63.100 0.050 0.000 0.822 8 P CB 0.231 31.945 31.700 0.025 0.000 0.784 9 R N -0.662 119.805 120.500 -0.055 0.000 2.073 9 R HA -0.158 4.182 4.340 0.000 0.000 0.234 9 R C 2.495 178.716 176.300 -0.131 0.000 1.134 9 R CA 1.525 57.528 56.100 -0.162 0.000 0.952 9 R CB -0.674 29.429 30.300 -0.328 0.000 0.850 9 R HN 0.211 nan 8.270 nan 0.000 0.433 10 Y N -0.507 119.852 120.300 0.099 0.000 2.314 10 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 10 Y C 2.536 178.497 175.900 0.102 0.000 1.129 10 Y CA 0.983 59.156 58.100 0.122 0.000 1.201 10 Y CB 0.002 38.559 38.460 0.161 0.000 0.999 10 Y HN 0.019 nan 8.280 nan 0.000 0.541 11 R N 0.096 120.727 120.500 0.218 0.000 2.075 11 R HA -0.176 4.164 4.340 0.000 0.000 0.232 11 R C 2.150 178.514 176.300 0.108 0.000 1.126 11 R CA 1.634 57.820 56.100 0.142 0.000 0.963 11 R CB -0.218 30.146 30.300 0.106 0.000 0.858 11 R HN 0.418 nan 8.270 nan 0.000 0.435 12 Q N 0.081 119.930 119.800 0.082 0.000 2.119 12 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 12 Q C 2.033 178.078 176.000 0.075 0.000 0.972 12 Q CA 1.095 56.930 55.803 0.053 0.000 0.847 12 Q CB 0.004 28.754 28.738 0.021 0.000 0.903 12 Q HN 0.284 nan 8.270 nan 0.000 0.433 13 L N -0.060 121.238 121.223 0.124 0.000 2.093 13 L HA -0.149 4.191 4.340 0.000 0.000 0.208 13 L C 2.276 179.318 176.870 0.286 0.000 1.085 13 L CA 0.881 55.849 54.840 0.214 0.000 0.755 13 L CB -0.339 41.869 42.059 0.249 0.000 0.904 13 L HN 0.231 nan 8.230 nan 0.000 0.435 14 A N -0.097 122.855 122.820 0.220 0.000 1.883 14 A HA -0.256 4.064 4.320 0.000 0.000 0.217 14 A C 2.341 180.018 177.584 0.155 0.000 1.186 14 A CA 1.778 53.929 52.037 0.189 0.000 0.624 14 A CB -0.525 18.560 19.000 0.143 0.000 0.822 14 A HN 0.343 nan 8.150 nan 0.000 0.444 15 R N -0.399 120.162 120.500 0.102 0.000 2.096 15 R HA -0.128 4.212 4.340 0.000 0.000 0.235 15 R C 1.978 178.287 176.300 0.016 0.000 1.127 15 R CA 1.711 57.844 56.100 0.055 0.000 0.968 15 R CB -0.436 29.884 30.300 0.033 0.000 0.861 15 R HN 0.730 nan 8.270 nan 0.000 0.440 16 N N -0.895 117.793 118.700 -0.019 0.000 2.188 16 N HA -0.158 4.582 4.740 0.000 0.000 0.184 16 N C 1.002 176.335 175.510 -0.296 0.000 1.018 16 N CA 0.946 53.881 53.050 -0.191 0.000 0.858 16 N CB -0.013 38.301 38.487 -0.287 0.000 0.989 16 N HN 0.284 nan 8.380 nan 0.000 0.426 17 W N 0.113 121.441 121.300 0.046 0.000 3.077 17 W HA 0.209 4.869 4.660 0.000 0.000 0.266 17 W C 1.885 178.442 176.519 0.063 0.000 1.300 17 W CA -0.389 56.992 57.345 0.060 0.000 1.586 17 W CB -0.106 29.393 29.460 0.065 0.000 1.103 17 W HN -0.164 nan 8.180 nan 0.000 0.652 18 V N 2.215 122.256 119.914 0.212 0.000 2.343 18 V HA -0.212 3.908 4.120 0.000 0.000 0.247 18 V C -0.493 175.666 176.094 0.108 0.000 1.051 18 V CA 1.983 64.371 62.300 0.148 0.000 1.036 18 V CB -1.197 30.689 31.823 0.105 0.000 0.654 18 V HN -0.055 nan 8.190 nan 0.000 0.451 19 P HA -0.086 nan 4.420 nan 0.000 0.218 19 P C 1.705 179.029 177.300 0.039 0.000 1.149 19 P CA 1.585 64.701 63.100 0.026 0.000 0.817 19 P CB -0.165 31.523 31.700 -0.020 0.000 0.785 20 T N -0.478 114.140 114.554 0.105 0.000 2.770 20 T HA -0.077 4.273 4.350 0.000 0.000 0.263 20 T C 1.961 176.829 174.700 0.280 0.000 1.039 20 T CA 1.506 63.711 62.100 0.175 0.000 1.142 20 T CB -1.021 68.093 68.868 0.410 0.000 0.868 20 T HN 0.023 nan 8.240 nan 0.000 0.435 21 A N 2.028 125.052 122.820 0.339 0.000 1.940 21 A HA -0.144 4.176 4.320 0.000 0.000 0.219 21 A C 2.590 180.308 177.584 0.222 0.000 1.176 21 A CA 2.329 54.547 52.037 0.303 0.000 0.631 21 A CB -0.901 18.231 19.000 0.220 0.000 0.814 21 A HN 0.611 nan 8.150 nan 0.000 0.446 22 S N -0.481 115.307 115.700 0.146 0.000 2.395 22 S HA 0.013 4.483 4.470 0.000 0.000 0.225 22 S C 1.873 176.516 174.600 0.071 0.000 1.027 22 S CA 1.140 59.399 58.200 0.099 0.000 0.965 22 S CB -0.612 62.628 63.200 0.067 0.000 0.812 22 S HN 0.406 nan 8.310 nan 0.000 0.482 23 L N -0.614 120.620 121.223 0.018 0.000 2.093 23 L HA 0.041 4.381 4.340 0.000 0.000 0.208 23 L C 2.546 179.365 176.870 -0.086 0.000 1.085 23 L CA 1.329 56.119 54.840 -0.084 0.000 0.755 23 L CB -0.473 41.464 42.059 -0.203 0.000 0.904 23 L HN 0.378 nan 8.230 nan 0.000 0.435 24 W N -0.341 120.992 121.300 0.056 0.000 2.381 24 W HA -0.100 4.560 4.660 0.000 0.000 0.301 24 W C 2.500 179.045 176.519 0.045 0.000 1.205 24 W CA 0.699 58.073 57.345 0.049 0.000 1.285 24 W CB -0.610 28.880 29.460 0.050 0.000 1.133 24 W HN 0.135 nan 8.180 nan 0.000 0.521 25 G N 0.443 109.401 108.800 0.264 0.000 2.440 25 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 25 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 25 G C 1.615 176.597 174.900 0.136 0.000 1.154 25 G CA 1.456 46.657 45.100 0.169 0.000 0.767 25 G HN 0.320 nan 8.290 nan 0.000 0.552 26 A N 0.046 122.928 122.820 0.104 0.000 1.902 26 A HA 0.064 4.384 4.320 0.000 0.000 0.217 26 A C 2.622 180.257 177.584 0.085 0.000 1.181 26 A CA 1.866 53.946 52.037 0.073 0.000 0.623 26 A CB -0.629 18.387 19.000 0.028 0.000 0.818 26 A HN 0.272 nan 8.150 nan 0.000 0.443 27 V N -0.136 119.842 119.914 0.106 0.000 2.295 27 V HA -0.195 3.925 4.120 0.000 0.000 0.246 27 V C 2.817 179.013 176.094 0.170 0.000 1.049 27 V CA 2.075 64.457 62.300 0.138 0.000 1.024 27 V CB -1.436 30.526 31.823 0.231 0.000 0.648 27 V HN 0.613 nan 8.190 nan 0.000 0.447 28 G N -0.663 108.253 108.800 0.193 0.000 2.404 28 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 28 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 28 G C 1.768 176.763 174.900 0.158 0.000 1.174 28 G CA 1.034 46.234 45.100 0.166 0.000 0.780 28 G HN 0.605 nan 8.290 nan 0.000 0.537 29 A N 0.131 123.042 122.820 0.153 0.000 1.873 29 A HA 0.095 4.415 4.320 0.000 0.000 0.215 29 A C 2.582 180.279 177.584 0.189 0.000 1.186 29 A CA 1.835 53.972 52.037 0.167 0.000 0.616 29 A CB -0.653 18.431 19.000 0.141 0.000 0.823 29 A HN 0.259 nan 8.150 nan 0.000 0.442 30 V N -0.014 119.996 119.914 0.159 0.000 2.515 30 V HA -0.139 3.981 4.120 0.000 0.000 0.250 30 V C 2.756 178.988 176.094 0.230 0.000 1.058 30 V CA 1.748 64.147 62.300 0.165 0.000 1.064 30 V CB -1.392 30.490 31.823 0.099 0.000 0.675 30 V HN 0.612 nan 8.190 nan 0.000 0.461 31 G N -0.380 108.553 108.800 0.222 0.000 2.421 31 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 31 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 31 G C 1.642 176.751 174.900 0.349 0.000 1.171 31 G CA 0.967 46.252 45.100 0.309 0.000 0.775 31 G HN 0.445 nan 8.290 nan 0.000 0.543 32 L N 0.157 121.521 121.223 0.234 0.000 2.083 32 L HA -0.035 4.305 4.340 0.000 0.000 0.209 32 L C 2.996 179.986 176.870 0.201 0.000 1.083 32 L CA 0.722 55.660 54.840 0.164 0.000 0.752 32 L CB -0.122 42.004 42.059 0.112 0.000 0.899 32 L HN 0.112 nan 8.230 nan 0.000 0.433 33 V N -1.237 118.862 119.914 0.308 0.000 2.295 33 V HA -0.322 3.798 4.120 0.000 0.000 0.246 33 V C 2.001 178.281 176.094 0.310 0.000 1.049 33 V CA 2.210 64.733 62.300 0.371 0.000 1.024 33 V CB -0.661 31.357 31.823 0.325 0.000 0.648 33 V HN 0.767 nan 8.190 nan 0.000 0.447 34 W N 1.118 122.492 121.300 0.123 0.000 2.355 34 W HA -0.194 4.466 4.660 0.000 0.000 0.309 34 W C 2.381 178.942 176.519 0.070 0.000 1.206 34 W CA 2.120 59.518 57.345 0.088 0.000 1.284 34 W CB -0.520 28.984 29.460 0.073 0.000 1.145 34 W HN 0.169 nan 8.180 nan 0.000 0.502 35 A N -0.368 122.342 122.820 -0.183 0.000 2.015 35 A HA -0.132 4.188 4.320 0.000 0.000 0.219 35 A C 1.892 179.297 177.584 -0.297 0.000 1.163 35 A CA 2.336 54.090 52.037 -0.472 0.000 0.646 35 A CB -1.419 17.455 19.000 -0.209 0.000 0.806 35 A HN 0.423 nan 8.150 nan 0.000 0.448 36 T N -4.021 110.446 114.554 -0.143 0.000 3.086 36 T HA 0.139 4.489 4.350 0.000 0.000 0.250 36 T C 0.086 174.760 174.700 -0.043 0.000 1.074 36 T CA 0.448 62.477 62.100 -0.118 0.000 0.988 36 T CB -0.205 68.557 68.868 -0.178 0.000 0.988 36 T HN 0.431 nan 8.240 nan 0.000 0.530 37 D N 0.771 121.160 120.400 -0.019 0.000 2.697 37 D HA -0.143 4.497 4.640 0.000 0.000 0.235 37 D C -0.997 175.409 176.300 0.176 0.000 1.167 37 D CA 0.429 54.461 54.000 0.054 0.000 0.656 37 D CB -1.195 39.605 40.800 -0.000 0.000 1.025 37 D HN 0.567 nan 8.370 nan 0.000 0.419 38 W N 2.410 123.712 121.300 0.003 0.000 2.429 38 W HA 0.121 4.781 4.660 0.000 0.000 0.431 38 W C 1.370 177.898 176.519 0.015 0.000 1.038 38 W CA -0.602 56.746 57.345 0.005 0.000 1.635 38 W CB -0.631 28.835 29.460 0.010 0.000 1.721 38 W HN 0.209 nan 8.180 nan 0.000 0.366 39 R N 1.778 122.401 120.500 0.206 0.000 2.379 39 R HA -0.379 3.961 4.340 0.000 0.000 0.183 39 R C 1.854 178.092 176.300 -0.103 0.000 0.862 39 R CA 2.888 59.029 56.100 0.068 0.000 0.196 39 R CB -1.531 28.845 30.300 0.127 0.000 0.592 39 R HN 0.500 nan 8.270 nan 0.000 0.225 40 L N -0.673 120.335 121.223 -0.359 0.000 2.046 40 L HA -0.133 4.207 4.340 0.000 0.000 0.208 40 L C 2.536 179.150 176.870 -0.426 0.000 1.077 40 L CA 1.493 56.050 54.840 -0.473 0.000 0.747 40 L CB -0.263 41.391 42.059 -0.676 0.000 0.896 40 L HN 0.216 nan 8.230 nan 0.000 0.432 41 I N -1.157 119.167 120.570 -0.411 0.000 2.400 41 I HA -0.177 3.993 4.170 0.000 0.000 0.248 41 I C 2.075 178.199 176.117 0.011 0.000 1.109 41 I CA 1.027 62.204 61.300 -0.206 0.000 1.425 41 I CB -0.064 37.806 38.000 -0.217 0.000 1.094 41 I HN 0.063 nan 8.210 nan 0.000 0.425 42 L N 0.031 121.272 121.223 0.030 0.000 2.418 42 L HA -0.057 4.283 4.340 0.000 0.000 0.218 42 L C 1.617 178.563 176.870 0.126 0.000 1.125 42 L CA 0.474 55.372 54.840 0.097 0.000 0.835 42 L CB -0.467 41.655 42.059 0.104 0.000 0.953 42 L HN 0.226 nan 8.230 nan 0.000 0.454 43 D N -0.318 120.181 120.400 0.165 0.000 2.218 43 D HA -0.214 4.426 4.640 0.000 0.000 0.204 43 D C 1.777 178.294 176.300 0.361 0.000 0.976 43 D CA 1.202 55.360 54.000 0.263 0.000 0.853 43 D CB 0.011 41.011 40.800 0.333 0.000 0.939 43 D HN 0.454 nan 8.370 nan 0.000 0.481 44 W N 1.058 122.338 121.300 -0.033 0.000 3.290 44 W HA 0.108 4.768 4.660 0.000 0.000 0.287 44 W C -0.233 176.285 176.519 -0.003 0.000 1.288 44 W CA -0.155 57.175 57.345 -0.025 0.000 1.725 44 W CB 0.959 30.391 29.460 -0.046 0.000 1.103 44 W HN -0.312 nan 8.180 nan 0.000 0.670 45 V N 2.427 122.433 119.914 0.153 0.000 2.364 45 V HA 0.063 4.183 4.120 0.000 0.000 0.272 45 V C -1.396 174.740 176.094 0.069 0.000 1.036 45 V CA -1.136 61.224 62.300 0.101 0.000 0.880 45 V CB 1.092 32.978 31.823 0.105 0.000 0.991 45 V HN -0.159 nan 8.190 nan 0.000 0.460 46 P HA -0.045 nan 4.420 nan 0.000 0.220 46 P C -0.043 177.335 177.300 0.129 0.000 1.152 46 P CA 0.819 63.949 63.100 0.049 0.000 0.812 46 P CB 0.174 31.892 31.700 0.030 0.000 0.792 47 Y N 0.428 120.740 120.300 0.021 0.000 2.453 47 Y HA 0.438 4.988 4.550 0.000 0.000 0.326 47 Y C 0.561 176.492 175.900 0.052 0.000 1.186 47 Y CA -1.178 56.941 58.100 0.033 0.000 1.200 47 Y CB 0.485 38.959 38.460 0.023 0.000 1.247 47 Y HN -0.236 nan 8.280 nan 0.000 0.482 48 I N 3.301 123.496 120.570 -0.625 0.000 6.579 48 I HA -0.339 3.831 4.170 0.000 0.000 0.126 48 I C -1.156 174.890 176.117 -0.119 0.000 1.827 48 I CA 0.450 61.548 61.300 -0.338 0.000 2.040 48 I CB -1.273 36.649 38.000 -0.131 0.000 3.510 48 I HN 0.570 nan 8.210 nan 0.000 0.170 49 N N 2.474 121.111 118.700 -0.105 0.000 2.914 49 N HA 0.357 5.097 4.740 0.000 0.000 0.304 49 N C 0.897 176.436 175.510 0.049 0.000 1.727 49 N CA 0.349 53.416 53.050 0.028 0.000 0.986 49 N CB 1.533 40.087 38.487 0.112 0.000 1.297 49 N HN 0.609 nan 8.380 nan 0.000 0.490 50 G N 0.201 108.993 108.800 -0.012 0.000 3.782 50 G HA2 0.087 4.047 3.960 0.000 0.000 0.288 50 G HA3 0.087 4.047 3.960 0.000 0.000 0.288 50 G C 0.970 175.899 174.900 0.048 0.000 1.300 50 G CA -0.132 44.971 45.100 0.006 0.000 1.261 50 G HN 0.161 nan 8.290 nan 0.000 0.591 51 K N -0.894 119.561 120.400 0.093 0.000 2.312 51 K HA 0.386 4.706 4.320 0.000 0.000 0.206 51 K C 1.178 177.889 176.600 0.184 0.000 1.121 51 K CA -0.319 56.030 56.287 0.103 0.000 0.923 51 K CB 0.171 32.715 32.500 0.074 0.000 1.162 51 K HN 0.111 nan 8.250 nan 0.000 0.478 52 F N 0.445 120.398 119.950 0.004 0.000 2.566 52 F HA -0.529 3.998 4.527 0.000 0.000 0.684 52 F C 0.251 176.057 175.800 0.010 0.000 0.489 52 F CA 2.188 60.191 58.000 0.005 0.000 0.703 52 F CB -0.360 38.640 39.000 0.001 0.000 1.588 52 F HN 0.031 nan 8.300 nan 0.000 0.263 53 K N 0.000 120.527 120.400 0.211 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.343 56.287 0.094 0.000 0.000 53 K CB 0.000 32.561 32.500 0.102 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000