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 2ay0_1_D DATA FIRST_RESID 3 DATA SEQUENCE TTTMGVMLDD ATRERIKSAA TRIDRTPHWL IKQAIFSYLE QLENS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 -0.001 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.872 68.868 0.007 0.000 0.612 4 T N 0.794 115.346 114.554 -0.004 0.000 2.940 4 T HA 0.805 5.154 4.350 -0.003 0.000 0.288 4 T C -0.507 174.186 174.700 -0.011 0.000 1.045 4 T CA -0.714 61.382 62.100 -0.007 0.000 1.018 4 T CB 1.927 70.790 68.868 -0.008 0.000 1.151 4 T HN 0.540 nan 8.240 nan 0.000 0.529 5 T N 2.887 117.434 114.554 -0.010 0.000 2.791 5 T HA 0.542 4.890 4.350 -0.003 0.000 0.288 5 T C 0.131 174.827 174.700 -0.007 0.000 0.999 5 T CA -0.762 61.331 62.100 -0.011 0.000 0.952 5 T CB 0.513 69.374 68.868 -0.012 0.000 0.938 5 T HN 0.751 nan 8.240 nan 0.000 0.444 6 M N 1.481 121.077 119.600 -0.007 0.000 2.573 6 M HA 0.823 5.301 4.480 -0.003 0.000 0.309 6 M C 0.334 176.636 176.300 0.003 0.000 1.202 6 M CA -1.043 54.254 55.300 -0.006 0.000 0.975 6 M CB 1.028 33.620 32.600 -0.013 0.000 1.600 6 M HN 0.546 nan 8.290 nan 0.000 0.479 7 G N 0.616 109.417 108.800 0.002 0.000 2.348 7 G HA2 0.569 4.527 3.960 -0.003 0.000 0.312 7 G HA3 0.569 4.527 3.960 -0.003 0.000 0.312 7 G C -1.124 173.778 174.900 0.002 0.000 1.126 7 G CA -0.603 44.502 45.100 0.008 0.000 0.865 7 G HN 0.570 nan 8.290 nan 0.000 0.474 8 V N 3.882 123.801 119.914 0.008 0.000 2.378 8 V HA 0.318 4.436 4.120 -0.003 0.000 0.288 8 V C 0.282 176.374 176.094 -0.004 0.000 1.016 8 V CA -0.508 61.790 62.300 -0.003 0.000 0.840 8 V CB 1.321 33.143 31.823 -0.002 0.000 0.994 8 V HN 0.753 nan 8.190 nan 0.000 0.431 9 M N 6.053 125.647 119.600 -0.009 0.000 2.185 9 M HA 0.489 4.968 4.480 -0.003 0.000 0.357 9 M C -0.907 175.384 176.300 -0.014 0.000 1.260 9 M CA 0.203 55.498 55.300 -0.009 0.000 1.124 9 M CB 0.655 33.249 32.600 -0.010 0.000 1.600 9 M HN 0.424 nan 8.290 nan 0.000 0.467 10 L N 3.374 124.589 121.223 -0.013 0.000 2.409 10 L HA 0.380 4.718 4.340 -0.003 0.000 0.272 10 L C -0.319 176.543 176.870 -0.013 0.000 0.980 10 L CA -1.097 53.734 54.840 -0.016 0.000 0.826 10 L CB 1.842 43.891 42.059 -0.018 0.000 1.268 10 L HN 0.657 nan 8.230 nan 0.000 0.407 11 D N 1.203 121.595 120.400 -0.014 0.000 2.357 11 D HA -0.017 4.622 4.640 -0.003 0.000 0.242 11 D C 0.307 176.600 176.300 -0.011 0.000 1.153 11 D CA -0.197 53.797 54.000 -0.011 0.000 0.918 11 D CB 1.263 42.056 40.800 -0.011 0.000 1.181 11 D HN 0.401 nan 8.370 nan 0.000 0.435 12 D N 1.285 121.680 120.400 -0.009 0.000 2.144 12 D HA -0.116 4.522 4.640 -0.003 0.000 0.199 12 D C 1.897 178.192 176.300 -0.009 0.000 0.984 12 D CA 2.013 56.008 54.000 -0.009 0.000 0.834 12 D CB -0.545 40.251 40.800 -0.007 0.000 0.955 12 D HN 0.604 nan 8.370 nan 0.000 0.465 13 A N 0.440 123.255 122.820 -0.008 0.000 1.883 13 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 13 A C 2.380 179.959 177.584 -0.008 0.000 1.186 13 A CA 2.405 54.437 52.037 -0.007 0.000 0.624 13 A CB -1.017 17.979 19.000 -0.007 0.000 0.822 13 A HN 0.252 nan 8.150 nan 0.000 0.444 14 T N -0.976 113.572 114.554 -0.010 0.000 2.777 14 T HA -0.116 4.232 4.350 -0.003 0.000 0.266 14 T C 2.044 176.737 174.700 -0.012 0.000 1.040 14 T CA 1.485 63.578 62.100 -0.012 0.000 1.141 14 T CB -0.214 68.645 68.868 -0.016 0.000 0.868 14 T HN 0.566 nan 8.240 nan 0.000 0.444 15 R N 1.211 121.702 120.500 -0.014 0.000 2.091 15 R HA -0.101 4.237 4.340 -0.003 0.000 0.238 15 R C 2.255 178.546 176.300 -0.015 0.000 1.136 15 R CA 1.569 57.658 56.100 -0.018 0.000 0.959 15 R CB -0.112 30.176 30.300 -0.020 0.000 0.856 15 R HN 0.479 nan 8.270 nan 0.000 0.437 16 E N -0.568 119.625 120.200 -0.011 0.000 2.150 16 E HA -0.212 4.137 4.350 -0.003 0.000 0.193 16 E C 2.075 178.672 176.600 -0.005 0.000 0.985 16 E CA 1.027 57.422 56.400 -0.009 0.000 0.814 16 E CB -0.013 29.683 29.700 -0.007 0.000 0.752 16 E HN 0.254 nan 8.360 nan 0.000 0.466 17 R N 0.684 121.182 120.500 -0.004 0.000 2.093 17 R HA -0.028 4.310 4.340 -0.003 0.000 0.224 17 R C 2.164 178.468 176.300 0.007 0.000 1.101 17 R CA 0.680 56.781 56.100 0.001 0.000 0.979 17 R CB -0.026 30.275 30.300 0.001 0.000 0.877 17 R HN 0.099 nan 8.270 nan 0.000 0.441 18 I N 0.343 120.916 120.570 0.004 0.000 2.142 18 I HA -0.335 3.834 4.170 -0.003 0.000 0.240 18 I C 2.556 178.681 176.117 0.014 0.000 1.078 18 I CA 1.568 62.876 61.300 0.013 0.000 1.343 18 I CB -0.305 37.696 38.000 0.001 0.000 1.046 18 I HN 0.088 nan 8.210 nan 0.000 0.405 19 K N 0.198 120.597 120.400 -0.001 0.000 2.057 19 K HA -0.186 4.132 4.320 -0.003 0.000 0.207 19 K C 2.356 178.955 176.600 -0.001 0.000 1.049 19 K CA 1.849 58.133 56.287 -0.006 0.000 0.931 19 K CB -0.579 31.912 32.500 -0.014 0.000 0.714 19 K HN 0.496 nan 8.250 nan 0.000 0.440 20 S N -0.360 115.341 115.700 0.000 0.000 2.355 20 S HA -0.025 4.443 4.470 -0.003 0.000 0.222 20 S C 2.176 176.778 174.600 0.005 0.000 1.031 20 S CA 1.408 59.608 58.200 0.000 0.000 0.993 20 S CB -0.619 62.581 63.200 0.000 0.000 0.859 20 S HN 0.652 nan 8.310 nan 0.000 0.453 21 A N 1.588 124.417 122.820 0.015 0.000 1.902 21 A HA 0.207 4.525 4.320 -0.003 0.000 0.217 21 A C 2.519 180.121 177.584 0.029 0.000 1.181 21 A CA 1.941 53.995 52.037 0.027 0.000 0.623 21 A CB -1.488 17.538 19.000 0.043 0.000 0.818 21 A HN 0.855 nan 8.150 nan 0.000 0.443 22 A N -1.043 121.799 122.820 0.036 0.000 1.902 22 A HA -0.084 4.235 4.320 -0.003 0.000 0.217 22 A C 2.293 179.860 177.584 -0.029 0.000 1.181 22 A CA 2.275 54.328 52.037 0.028 0.000 0.623 22 A CB -1.260 17.771 19.000 0.052 0.000 0.818 22 A HN 0.431 nan 8.150 nan 0.000 0.443 23 T N -0.656 113.885 114.554 -0.021 0.000 2.788 23 T HA -0.116 4.232 4.350 -0.003 0.000 0.268 23 T C 2.148 176.824 174.700 -0.040 0.000 1.044 23 T CA 1.451 63.531 62.100 -0.033 0.000 1.139 23 T CB -0.272 68.584 68.868 -0.021 0.000 0.867 23 T HN 0.476 nan 8.240 nan 0.000 0.454 24 R N 1.742 122.226 120.500 -0.027 0.000 2.096 24 R HA 0.037 4.376 4.340 -0.003 0.000 0.235 24 R C 2.195 178.468 176.300 -0.044 0.000 1.127 24 R CA 1.305 57.389 56.100 -0.026 0.000 0.968 24 R CB -1.044 29.250 30.300 -0.010 0.000 0.861 24 R HN 0.828 nan 8.270 nan 0.000 0.440 25 I N -2.324 118.207 120.570 -0.065 0.000 3.861 25 I HA 0.347 4.516 4.170 -0.003 0.000 0.329 25 I C -0.008 175.996 176.117 -0.187 0.000 1.321 25 I CA 0.434 61.667 61.300 -0.111 0.000 1.126 25 I CB -0.038 37.898 38.000 -0.107 0.000 1.018 25 I HN 0.158 nan 8.210 nan 0.000 0.407 26 D N 2.244 122.554 120.400 -0.150 0.000 2.723 26 D HA -0.171 4.468 4.640 -0.003 0.000 0.236 26 D C -0.045 176.103 176.300 -0.254 0.000 1.138 26 D CA 0.722 54.625 54.000 -0.162 0.000 0.676 26 D CB -0.060 40.657 40.800 -0.137 0.000 1.069 26 D HN 0.483 nan 8.370 nan 0.000 0.430 27 R N -1.055 119.278 120.500 -0.279 0.000 3.045 27 R HA 0.766 5.104 4.340 -0.003 0.000 0.245 27 R C 0.391 176.627 176.300 -0.106 0.000 1.333 27 R CA -0.104 55.781 56.100 -0.359 0.000 1.036 27 R CB 0.309 30.112 30.300 -0.828 0.000 1.340 27 R HN 0.246 nan 8.270 nan 0.000 0.488 28 T N -2.517 112.052 114.554 0.025 0.000 2.942 28 T HA 0.399 4.748 4.350 -0.003 0.000 0.289 28 T C -2.062 172.732 174.700 0.157 0.000 1.044 28 T CA -1.914 60.241 62.100 0.091 0.000 1.023 28 T CB 2.187 71.128 68.868 0.122 0.000 1.123 28 T HN 0.073 nan 8.240 nan 0.000 0.512 29 P HA -0.138 nan 4.420 nan 0.000 0.215 29 P C 1.159 178.494 177.300 0.058 0.000 1.157 29 P CA 1.543 64.651 63.100 0.013 0.000 0.874 29 P CB -0.148 31.477 31.700 -0.123 0.000 0.790 30 H N -3.333 115.811 119.070 0.124 0.000 2.353 30 H HA -0.166 4.388 4.556 -0.002 0.000 0.300 30 H C 1.970 177.387 175.328 0.147 0.000 1.090 30 H CA 1.269 57.383 56.048 0.109 0.000 1.327 30 H CB -0.604 29.215 29.762 0.095 0.000 1.383 30 H HN 0.188 nan 8.280 nan 0.000 0.508 31 W N 1.301 122.689 121.300 0.148 0.000 2.335 31 W HA -0.244 4.416 4.660 0.000 0.000 0.311 31 W C 2.260 178.833 176.519 0.089 0.000 1.213 31 W CA 1.606 59.011 57.345 0.101 0.000 1.274 31 W CB -0.479 29.021 29.460 0.068 0.000 1.148 31 W HN 0.195 nan 8.180 nan 0.000 0.498 32 L N 0.253 121.710 121.223 0.390 0.000 2.046 32 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 32 L C 2.322 179.214 176.870 0.036 0.000 1.077 32 L CA 1.765 56.752 54.840 0.246 0.000 0.747 32 L CB -0.534 41.686 42.059 0.267 0.000 0.896 32 L HN 0.059 nan 8.230 nan 0.000 0.432 33 I N -0.327 120.274 120.570 0.052 0.000 2.226 33 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 33 I C 2.422 178.526 176.117 -0.023 0.000 1.100 33 I CA 0.874 62.183 61.300 0.015 0.000 1.374 33 I CB -0.354 37.672 38.000 0.043 0.000 1.057 33 I HN 0.217 nan 8.210 nan 0.000 0.413 34 K N 0.361 120.746 120.400 -0.025 0.000 2.057 34 K HA -0.211 4.108 4.320 -0.003 0.000 0.207 34 K C 2.054 178.657 176.600 0.005 0.000 1.049 34 K CA 1.321 57.608 56.287 -0.000 0.000 0.931 34 K CB -0.525 31.998 32.500 0.039 0.000 0.714 34 K HN 0.204 nan 8.250 nan 0.000 0.440 35 Q N 0.788 120.450 119.800 -0.230 0.000 2.061 35 Q HA -0.082 4.257 4.340 -0.003 0.000 0.204 35 Q C 1.932 177.895 176.000 -0.062 0.000 0.984 35 Q CA 2.080 57.719 55.803 -0.273 0.000 0.846 35 Q CB -0.455 27.886 28.738 -0.661 0.000 0.902 35 Q HN 0.306 nan 8.270 nan 0.000 0.421 36 A N 0.018 122.807 122.820 -0.051 0.000 1.883 36 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 36 A C 2.149 179.742 177.584 0.015 0.000 1.186 36 A CA 1.721 53.754 52.037 -0.007 0.000 0.624 36 A CB -0.852 18.131 19.000 -0.028 0.000 0.822 36 A HN 0.468 nan 8.150 nan 0.000 0.444 37 I N -2.085 118.461 120.570 -0.039 0.000 2.179 37 I HA -0.245 3.924 4.170 -0.003 0.000 0.242 37 I C 2.358 178.415 176.117 -0.101 0.000 1.088 37 I CA 1.489 62.730 61.300 -0.099 0.000 1.357 37 I CB -0.376 37.478 38.000 -0.244 0.000 1.051 37 I HN 0.344 nan 8.210 nan 0.000 0.409 38 F N 1.003 120.942 119.950 -0.017 0.000 2.102 38 F HA -0.260 4.265 4.527 -0.003 0.000 0.298 38 F C 2.987 178.784 175.800 -0.006 0.000 1.105 38 F CA 1.813 59.798 58.000 -0.025 0.000 1.239 38 F CB -0.487 38.471 39.000 -0.070 0.000 0.991 38 F HN 0.129 nan 8.300 nan 0.000 0.474 39 S N -0.688 115.123 115.700 0.185 0.000 2.368 39 S HA -0.306 4.163 4.470 -0.003 0.000 0.225 39 S C 1.921 176.591 174.600 0.117 0.000 1.030 39 S CA 1.189 59.461 58.200 0.120 0.000 0.999 39 S CB -1.366 61.886 63.200 0.088 0.000 0.844 39 S HN 0.500 nan 8.310 nan 0.000 0.459 40 Y N 2.341 122.642 120.300 0.002 0.000 2.224 40 Y HA 0.057 4.605 4.550 -0.002 0.000 0.289 40 Y C 2.010 177.900 175.900 -0.016 0.000 1.146 40 Y CA 1.228 59.320 58.100 -0.013 0.000 1.182 40 Y CB -0.418 38.024 38.460 -0.031 0.000 0.983 40 Y HN 0.214 nan 8.280 nan 0.000 0.524 41 L N -0.178 121.025 121.223 -0.032 0.000 2.056 41 L HA -0.205 4.133 4.340 -0.003 0.000 0.207 41 L C 2.394 179.208 176.870 -0.094 0.000 1.078 41 L CA 1.708 56.485 54.840 -0.106 0.000 0.749 41 L CB -0.551 41.479 42.059 -0.047 0.000 0.901 41 L HN 0.246 nan 8.230 nan 0.000 0.433 42 E N -0.214 119.975 120.200 -0.018 0.000 2.038 42 E HA -0.330 4.018 4.350 -0.003 0.000 0.195 42 E C 2.114 178.680 176.600 -0.056 0.000 1.000 42 E CA 1.541 57.934 56.400 -0.012 0.000 0.803 42 E CB -0.165 29.553 29.700 0.029 0.000 0.750 42 E HN 0.458 nan 8.360 nan 0.000 0.448 43 Q N 0.955 120.710 119.800 -0.075 0.000 2.062 43 Q HA -0.243 4.095 4.340 -0.003 0.000 0.209 43 Q C 2.273 178.179 176.000 -0.157 0.000 0.996 43 Q CA 1.584 57.328 55.803 -0.099 0.000 0.859 43 Q CB -0.188 28.496 28.738 -0.090 0.000 0.920 43 Q HN 0.283 nan 8.270 nan 0.000 0.415 44 L N 0.175 121.234 121.223 -0.275 0.000 1.994 44 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 44 L C 2.497 179.281 176.870 -0.144 0.000 1.071 44 L CA 1.790 56.471 54.840 -0.265 0.000 0.745 44 L CB -0.439 41.391 42.059 -0.381 0.000 0.892 44 L HN 0.306 nan 8.230 nan 0.000 0.431 45 E N 0.049 120.179 120.200 -0.116 0.000 2.070 45 E HA -0.243 4.105 4.350 -0.003 0.000 0.197 45 E C 1.959 178.528 176.600 -0.052 0.000 1.004 45 E CA 1.590 57.950 56.400 -0.067 0.000 0.805 45 E CB -0.105 29.568 29.700 -0.045 0.000 0.744 45 E HN 0.407 nan 8.360 nan 0.000 0.451 46 N N 0.432 119.102 118.700 -0.051 0.000 2.149 46 N HA -0.103 4.635 4.740 -0.003 0.000 0.188 46 N C 1.036 176.525 175.510 -0.036 0.000 1.019 46 N CA 1.137 54.166 53.050 -0.036 0.000 0.857 46 N CB -0.370 38.099 38.487 -0.029 0.000 0.997 46 N HN 0.156 nan 8.380 nan 0.000 0.426 47 S N 0.000 115.671 115.700 -0.049 0.000 2.498 47 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 47 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 47 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 47 S HN 0.000 nan 8.310 nan 0.000 0.517