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 1ybk_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSIINETADD IVYRLTVIID DRYESLKNLI TLRADRLEMI INDNVSTILA DATA SEQUENCE SI 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.989 116.686 115.700 -0.005 0.000 2.595 2 S HA 0.475 4.945 4.470 0.000 0.000 0.270 2 S C 0.778 175.376 174.600 -0.004 0.000 1.145 2 S CA -0.682 57.515 58.200 -0.004 0.000 0.825 2 S CB 0.760 63.959 63.200 -0.003 0.000 1.107 2 S HN 0.581 nan 8.310 nan 0.000 0.461 3 I N 0.721 121.289 120.570 -0.003 0.000 2.286 3 I HA -0.120 4.050 4.170 0.000 0.000 0.248 3 I C 2.327 178.444 176.117 0.000 0.000 1.115 3 I CA 1.308 62.607 61.300 -0.002 0.000 1.392 3 I CB -0.356 37.643 38.000 -0.001 0.000 1.065 3 I HN 0.700 nan 8.210 nan 0.000 0.418 4 I N 1.318 121.889 120.570 0.001 0.000 2.179 4 I HA -0.298 3.873 4.170 0.000 0.000 0.242 4 I C 1.991 178.110 176.117 0.003 0.000 1.088 4 I CA 1.954 63.256 61.300 0.002 0.000 1.357 4 I CB -0.584 37.417 38.000 0.002 0.000 1.051 4 I HN 0.209 nan 8.210 nan 0.000 0.409 5 N N -0.143 118.558 118.700 0.001 0.000 2.216 5 N HA -0.150 4.590 4.740 0.000 0.000 0.183 5 N C 1.618 177.129 175.510 0.002 0.000 1.017 5 N CA 1.095 54.146 53.050 0.002 0.000 0.861 5 N CB -0.092 38.395 38.487 -0.001 0.000 0.986 5 N HN 0.494 nan 8.380 nan 0.000 0.428 6 E N 0.243 120.443 120.200 -0.001 0.000 2.106 6 E HA -0.105 4.245 4.350 0.000 0.000 0.192 6 E C 1.686 178.289 176.600 0.004 0.000 0.984 6 E CA 1.046 57.444 56.400 -0.004 0.000 0.806 6 E CB -0.003 29.692 29.700 -0.008 0.000 0.750 6 E HN 0.304 nan 8.360 nan 0.000 0.458 7 T N 0.961 115.519 114.554 0.007 0.000 2.737 7 T HA -0.137 4.213 4.350 0.000 0.000 0.265 7 T C 2.035 176.747 174.700 0.020 0.000 1.038 7 T CA 1.224 63.332 62.100 0.013 0.000 1.144 7 T CB -0.218 68.656 68.868 0.010 0.000 0.866 7 T HN 0.243 nan 8.240 nan 0.000 0.434 8 A N 2.033 124.863 122.820 0.016 0.000 1.877 8 A HA -0.169 4.151 4.320 0.000 0.000 0.216 8 A C 2.100 179.703 177.584 0.031 0.000 1.186 8 A CA 1.857 53.906 52.037 0.020 0.000 0.620 8 A CB -0.729 18.280 19.000 0.014 0.000 0.822 8 A HN 0.346 nan 8.150 nan 0.000 0.443 9 D N -0.338 120.079 120.400 0.028 0.000 2.144 9 D HA -0.136 4.505 4.640 0.000 0.000 0.199 9 D C 1.611 177.957 176.300 0.076 0.000 0.984 9 D CA 1.607 55.631 54.000 0.041 0.000 0.834 9 D CB -0.421 40.387 40.800 0.013 0.000 0.955 9 D HN 0.585 nan 8.370 nan 0.000 0.465 10 D N 0.209 120.645 120.400 0.060 0.000 2.084 10 D HA -0.105 4.536 4.640 0.000 0.000 0.194 10 D C 2.133 178.501 176.300 0.113 0.000 0.990 10 D CA 0.814 54.868 54.000 0.090 0.000 0.826 10 D CB -0.171 40.660 40.800 0.052 0.000 0.971 10 D HN 0.142 nan 8.370 nan 0.000 0.453 11 I N -0.229 120.382 120.570 0.068 0.000 2.179 11 I HA -0.240 3.930 4.170 0.000 0.000 0.242 11 I C 2.452 178.599 176.117 0.050 0.000 1.088 11 I CA 0.628 61.958 61.300 0.050 0.000 1.357 11 I CB -0.232 37.786 38.000 0.031 0.000 1.051 11 I HN 0.013 nan 8.210 nan 0.000 0.409 12 V N 0.169 120.119 119.914 0.060 0.000 2.343 12 V HA -0.321 3.799 4.120 0.000 0.000 0.247 12 V C 2.290 178.423 176.094 0.066 0.000 1.051 12 V CA 2.016 64.346 62.300 0.051 0.000 1.036 12 V CB -0.820 31.035 31.823 0.053 0.000 0.654 12 V HN 0.410 nan 8.190 nan 0.000 0.451 13 Y N 1.262 121.561 120.300 -0.002 0.000 2.114 13 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 13 Y C 2.762 178.663 175.900 0.001 0.000 1.143 13 Y CA 1.806 59.906 58.100 -0.001 0.000 1.135 13 Y CB -0.306 38.154 38.460 -0.000 0.000 0.980 13 Y HN 0.048 nan 8.280 nan 0.000 0.499 14 R N -0.121 120.361 120.500 -0.031 0.000 2.091 14 R HA -0.173 4.167 4.340 0.000 0.000 0.238 14 R C 2.301 178.518 176.300 -0.139 0.000 1.136 14 R CA 1.890 57.922 56.100 -0.113 0.000 0.959 14 R CB -0.600 29.716 30.300 0.026 0.000 0.856 14 R HN 0.403 nan 8.270 nan 0.000 0.437 15 L N -0.245 120.931 121.223 -0.079 0.000 2.217 15 L HA -0.099 4.241 4.340 0.000 0.000 0.211 15 L C 2.208 179.023 176.870 -0.091 0.000 1.107 15 L CA 0.987 55.788 54.840 -0.065 0.000 0.783 15 L CB -0.306 41.734 42.059 -0.031 0.000 0.919 15 L HN 0.203 nan 8.230 nan 0.000 0.442 16 T N -0.672 113.806 114.554 -0.127 0.000 2.821 16 T HA -0.135 4.215 4.350 0.000 0.000 0.267 16 T C 2.017 176.620 174.700 -0.161 0.000 1.046 16 T CA 1.109 63.132 62.100 -0.127 0.000 1.139 16 T CB -0.068 68.728 68.868 -0.120 0.000 0.871 16 T HN 0.049 nan 8.240 nan 0.000 0.454 17 V N 1.902 121.653 119.914 -0.270 0.000 2.295 17 V HA -0.147 3.973 4.120 0.000 0.000 0.246 17 V C 2.480 178.506 176.094 -0.114 0.000 1.049 17 V CA 1.240 63.400 62.300 -0.234 0.000 1.024 17 V CB -0.546 31.079 31.823 -0.330 0.000 0.648 17 V HN 0.430 nan 8.190 nan 0.000 0.447 18 I N -0.256 120.256 120.570 -0.097 0.000 2.179 18 I HA -0.227 3.943 4.170 0.000 0.000 0.242 18 I C 2.383 178.487 176.117 -0.022 0.000 1.088 18 I CA 1.939 63.210 61.300 -0.048 0.000 1.357 18 I CB -0.946 37.030 38.000 -0.040 0.000 1.051 18 I HN 0.262 nan 8.210 nan 0.000 0.409 19 I N 0.792 121.347 120.570 -0.026 0.000 2.163 19 I HA -0.320 3.851 4.170 0.000 0.000 0.243 19 I C 2.176 178.319 176.117 0.043 0.000 1.085 19 I CA 1.471 62.772 61.300 0.001 0.000 1.347 19 I CB -0.468 37.519 38.000 -0.022 0.000 1.044 19 I HN 0.191 nan 8.210 nan 0.000 0.408 20 D N 0.825 121.237 120.400 0.019 0.000 2.117 20 D HA -0.177 4.463 4.640 0.000 0.000 0.197 20 D C 1.826 178.197 176.300 0.119 0.000 0.987 20 D CA 1.233 55.281 54.000 0.080 0.000 0.829 20 D CB -0.376 40.437 40.800 0.022 0.000 0.961 20 D HN 0.305 nan 8.370 nan 0.000 0.460 21 D N 0.248 120.676 120.400 0.046 0.000 2.117 21 D HA -0.104 4.536 4.640 0.000 0.000 0.197 21 D C 2.159 178.476 176.300 0.027 0.000 0.987 21 D CA 0.696 54.712 54.000 0.027 0.000 0.829 21 D CB 0.043 40.844 40.800 0.001 0.000 0.961 21 D HN 0.110 nan 8.370 nan 0.000 0.460 22 R N 0.180 120.703 120.500 0.038 0.000 2.092 22 R HA -0.126 4.214 4.340 0.000 0.000 0.231 22 R C 2.299 178.624 176.300 0.042 0.000 1.119 22 R CA 0.512 56.629 56.100 0.030 0.000 0.970 22 R CB -1.218 29.102 30.300 0.033 0.000 0.864 22 R HN 0.388 nan 8.270 nan 0.000 0.440 23 Y N 2.621 122.910 120.300 -0.018 0.000 2.114 23 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 23 Y C 2.071 177.963 175.900 -0.012 0.000 1.143 23 Y CA 1.572 59.663 58.100 -0.015 0.000 1.135 23 Y CB -0.114 38.336 38.460 -0.016 0.000 0.980 23 Y HN -0.053 nan 8.280 nan 0.000 0.499 24 E N -0.182 119.881 120.200 -0.228 0.000 2.085 24 E HA -0.220 4.131 4.350 0.000 0.000 0.194 24 E C 2.472 178.933 176.600 -0.232 0.000 0.994 24 E CA 1.319 57.541 56.400 -0.296 0.000 0.801 24 E CB -0.694 28.966 29.700 -0.065 0.000 0.743 24 E HN 0.475 nan 8.360 nan 0.000 0.453 25 S N 0.372 115.991 115.700 -0.135 0.000 2.368 25 S HA -0.088 4.382 4.470 0.000 0.000 0.225 25 S C 2.105 176.635 174.600 -0.117 0.000 1.030 25 S CA 0.731 58.873 58.200 -0.097 0.000 0.999 25 S CB -0.127 63.041 63.200 -0.054 0.000 0.844 25 S HN 0.160 nan 8.310 nan 0.000 0.459 26 L N 1.111 122.251 121.223 -0.137 0.000 2.056 26 L HA -0.053 4.287 4.340 0.000 0.000 0.207 26 L C 2.722 179.493 176.870 -0.165 0.000 1.078 26 L CA 1.496 56.265 54.840 -0.119 0.000 0.749 26 L CB -0.501 41.510 42.059 -0.080 0.000 0.901 26 L HN 0.352 nan 8.230 nan 0.000 0.433 27 K N 0.366 120.584 120.400 -0.305 0.000 2.032 27 K HA -0.205 4.116 4.320 0.000 0.000 0.209 27 K C 1.908 178.405 176.600 -0.172 0.000 1.048 27 K CA 1.712 57.820 56.287 -0.299 0.000 0.927 27 K CB -0.002 32.181 32.500 -0.528 0.000 0.712 27 K HN 0.288 nan 8.250 nan 0.000 0.441 28 N N 1.186 119.791 118.700 -0.158 0.000 2.166 28 N HA -0.172 4.568 4.740 0.000 0.000 0.186 28 N C 1.771 177.239 175.510 -0.071 0.000 1.019 28 N CA 0.892 53.884 53.050 -0.097 0.000 0.856 28 N CB -0.340 38.098 38.487 -0.083 0.000 0.993 28 N HN 0.173 nan 8.380 nan 0.000 0.426 29 L N 1.321 122.501 121.223 -0.072 0.000 2.027 29 L HA 0.032 4.372 4.340 0.000 0.000 0.206 29 L C 1.992 178.836 176.870 -0.044 0.000 1.074 29 L CA 1.205 56.015 54.840 -0.050 0.000 0.745 29 L CB -0.543 41.489 42.059 -0.046 0.000 0.898 29 L HN 0.054 nan 8.230 nan 0.000 0.433 30 I N -0.956 119.584 120.570 -0.051 0.000 2.208 30 I HA -0.322 3.848 4.170 0.000 0.000 0.245 30 I C 2.215 178.313 176.117 -0.033 0.000 1.097 30 I CA 1.763 63.041 61.300 -0.038 0.000 1.363 30 I CB -0.701 37.275 38.000 -0.040 0.000 1.051 30 I HN 0.288 nan 8.210 nan 0.000 0.413 31 T N 1.160 115.689 114.554 -0.041 0.000 2.708 31 T HA -0.184 4.166 4.350 0.000 0.000 0.266 31 T C 1.853 176.538 174.700 -0.026 0.000 1.037 31 T CA 1.392 63.473 62.100 -0.032 0.000 1.146 31 T CB -0.354 68.492 68.868 -0.038 0.000 0.865 31 T HN 0.193 nan 8.240 nan 0.000 0.435 32 L N 1.283 122.489 121.223 -0.029 0.000 2.017 32 L HA -0.060 4.280 4.340 0.000 0.000 0.208 32 L C 2.379 179.238 176.870 -0.018 0.000 1.073 32 L CA 1.767 56.594 54.840 -0.023 0.000 0.745 32 L CB -0.390 41.654 42.059 -0.024 0.000 0.894 32 L HN -0.038 nan 8.230 nan 0.000 0.432 33 R N 0.083 120.572 120.500 -0.019 0.000 2.092 33 R HA 0.049 4.389 4.340 0.000 0.000 0.231 33 R C 2.234 178.527 176.300 -0.012 0.000 1.119 33 R CA 1.268 57.359 56.100 -0.015 0.000 0.970 33 R CB -1.524 28.767 30.300 -0.015 0.000 0.864 33 R HN 0.541 nan 8.270 nan 0.000 0.440 34 A N 1.465 124.277 122.820 -0.013 0.000 1.898 34 A HA -0.148 4.172 4.320 0.000 0.000 0.216 34 A C 1.641 179.220 177.584 -0.009 0.000 1.181 34 A CA 1.651 53.682 52.037 -0.010 0.000 0.620 34 A CB -0.330 18.664 19.000 -0.010 0.000 0.819 34 A HN 0.139 nan 8.150 nan 0.000 0.442 35 D N -0.389 120.005 120.400 -0.010 0.000 2.117 35 D HA -0.125 4.516 4.640 0.000 0.000 0.197 35 D C 2.188 178.483 176.300 -0.008 0.000 0.987 35 D CA 1.124 55.119 54.000 -0.009 0.000 0.829 35 D CB -0.326 40.468 40.800 -0.010 0.000 0.961 35 D HN 0.425 nan 8.370 nan 0.000 0.460 36 R N 0.004 120.499 120.500 -0.009 0.000 2.081 36 R HA -0.032 4.308 4.340 0.000 0.000 0.235 36 R C 2.546 178.843 176.300 -0.006 0.000 1.131 36 R CA 0.608 56.703 56.100 -0.007 0.000 0.960 36 R CB -0.354 29.941 30.300 -0.008 0.000 0.856 36 R HN 0.220 nan 8.270 nan 0.000 0.436 37 L N 0.639 121.859 121.223 -0.006 0.000 2.046 37 L HA -0.191 4.149 4.340 0.000 0.000 0.208 37 L C 2.276 179.143 176.870 -0.004 0.000 1.077 37 L CA 1.443 56.280 54.840 -0.005 0.000 0.747 37 L CB -0.356 41.700 42.059 -0.005 0.000 0.896 37 L HN 0.257 nan 8.230 nan 0.000 0.432 38 E N -0.304 119.893 120.200 -0.004 0.000 2.077 38 E HA -0.294 4.057 4.350 0.000 0.000 0.193 38 E C 2.170 178.768 176.600 -0.003 0.000 0.989 38 E CA 1.516 57.914 56.400 -0.004 0.000 0.800 38 E CB -0.166 29.532 29.700 -0.004 0.000 0.746 38 E HN 0.465 nan 8.360 nan 0.000 0.452 39 M N 0.809 120.406 119.600 -0.004 0.000 2.086 39 M HA -0.189 4.292 4.480 0.000 0.000 0.261 39 M C 2.118 178.416 176.300 -0.003 0.000 1.067 39 M CA 1.634 56.932 55.300 -0.004 0.000 1.116 39 M CB -0.066 32.532 32.600 -0.004 0.000 1.348 39 M HN 0.058 nan 8.290 nan 0.000 0.407 40 I N 0.333 120.901 120.570 -0.004 0.000 2.226 40 I HA -0.306 3.864 4.170 0.000 0.000 0.245 40 I C 2.280 178.395 176.117 -0.003 0.000 1.100 40 I CA 1.248 62.546 61.300 -0.003 0.000 1.374 40 I CB -0.366 37.632 38.000 -0.003 0.000 1.057 40 I HN 0.358 nan 8.210 nan 0.000 0.413 41 I N 0.749 121.317 120.570 -0.003 0.000 2.202 41 I HA -0.285 3.885 4.170 0.000 0.000 0.242 41 I C 2.225 178.340 176.117 -0.002 0.000 1.091 41 I CA 1.222 62.520 61.300 -0.002 0.000 1.368 41 I CB -0.529 37.470 38.000 -0.002 0.000 1.058 41 I HN 0.299 nan 8.210 nan 0.000 0.410 42 N N 0.925 119.623 118.700 -0.002 0.000 2.084 42 N HA -0.194 4.546 4.740 0.000 0.000 0.190 42 N C 1.487 176.996 175.510 -0.002 0.000 1.030 42 N CA 1.540 54.589 53.050 -0.002 0.000 0.849 42 N CB -0.580 37.906 38.487 -0.002 0.000 1.012 42 N HN 0.286 nan 8.380 nan 0.000 0.423 43 D N 0.892 121.291 120.400 -0.002 0.000 2.092 43 D HA -0.090 4.550 4.640 0.000 0.000 0.193 43 D C 1.598 177.897 176.300 -0.002 0.000 0.994 43 D CA 0.923 54.922 54.000 -0.002 0.000 0.828 43 D CB -0.403 40.396 40.800 -0.002 0.000 0.963 43 D HN 0.206 nan 8.370 nan 0.000 0.450 44 N N -0.083 118.616 118.700 -0.002 0.000 2.120 44 N HA -0.098 4.642 4.740 0.000 0.000 0.188 44 N C 1.961 177.471 175.510 -0.001 0.000 1.024 44 N CA 0.438 53.487 53.050 -0.002 0.000 0.852 44 N CB -0.354 38.132 38.487 -0.002 0.000 1.003 44 N HN 0.094 nan 8.380 nan 0.000 0.424 45 V N 0.524 120.437 119.914 -0.001 0.000 2.358 45 V HA -0.153 3.968 4.120 0.000 0.000 0.246 45 V C 2.501 178.594 176.094 -0.001 0.000 1.047 45 V CA 1.607 63.906 62.300 -0.001 0.000 1.035 45 V CB -0.620 31.202 31.823 -0.001 0.000 0.658 45 V HN 0.324 nan 8.190 nan 0.000 0.452 46 S N -0.523 115.177 115.700 -0.001 0.000 2.382 46 S HA -0.209 4.261 4.470 0.000 0.000 0.228 46 S C 2.075 176.675 174.600 -0.001 0.000 1.027 46 S CA 2.245 60.444 58.200 -0.001 0.000 0.991 46 S CB -0.334 62.865 63.200 -0.001 0.000 0.823 46 S HN 0.704 nan 8.310 nan 0.000 0.469 47 T N 2.344 116.898 114.554 -0.001 0.000 2.708 47 T HA 0.034 4.385 4.350 0.000 0.000 0.266 47 T C 1.715 176.414 174.700 -0.001 0.000 1.037 47 T CA 1.494 63.594 62.100 -0.001 0.000 1.146 47 T CB -0.348 68.519 68.868 -0.001 0.000 0.865 47 T HN 0.392 nan 8.240 nan 0.000 0.435 48 I N 0.798 121.367 120.570 -0.001 0.000 2.179 48 I HA -0.141 4.029 4.170 0.000 0.000 0.242 48 I C 2.262 178.379 176.117 -0.001 0.000 1.088 48 I CA 1.286 62.585 61.300 -0.001 0.000 1.357 48 I CB -0.406 37.594 38.000 -0.001 0.000 1.051 48 I HN 0.189 nan 8.210 nan 0.000 0.409 49 L N 0.440 121.663 121.223 -0.001 0.000 2.131 49 L HA -0.177 4.163 4.340 0.000 0.000 0.210 49 L C 2.623 179.492 176.870 -0.001 0.000 1.092 49 L CA 1.159 55.998 54.840 -0.001 0.000 0.759 49 L CB -0.640 41.419 42.059 -0.001 0.000 0.903 49 L HN 0.250 nan 8.230 nan 0.000 0.435 50 A N -1.403 121.417 122.820 -0.001 0.000 2.169 50 A HA -0.029 4.292 4.320 0.000 0.000 0.212 50 A C 2.275 179.859 177.584 -0.001 0.000 1.153 50 A CA 1.101 53.137 52.037 -0.001 0.000 0.756 50 A CB -0.137 18.862 19.000 -0.001 0.000 0.813 50 A HN 0.333 nan 8.150 nan 0.000 0.471 51 S N -1.741 113.958 115.700 -0.001 0.000 2.517 51 S HA 0.486 4.957 4.470 0.000 0.000 0.214 51 S C 0.539 175.138 174.600 -0.001 0.000 0.991 51 S CA 0.895 59.095 58.200 -0.001 0.000 0.906 51 S CB -0.308 62.892 63.200 -0.001 0.000 0.789 51 S HN 1.550 nan 8.310 nan 0.000 0.513 52 I N 0.000 120.570 120.570 -0.001 0.000 2.984 52 I HA 0.000 4.170 4.170 0.000 0.000 0.288 52 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 52 I CB 0.000 nan 38.000 nan 0.000 1.214 52 I HN 0.000 nan 8.210 nan 0.000 0.494