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_A 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 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N -0.553 115.144 115.700 -0.005 0.000 2.596 2 S HA 0.310 4.780 4.470 0.000 0.000 0.260 2 S C 1.562 176.160 174.600 -0.003 0.000 1.336 2 S CA -0.417 57.781 58.200 -0.003 0.000 0.993 2 S CB 0.650 63.849 63.200 -0.002 0.000 0.923 2 S HN 0.493 nan 8.310 nan 0.000 0.567 3 I N 0.642 121.210 120.570 -0.002 0.000 2.163 3 I HA -0.132 4.038 4.170 0.000 0.000 0.243 3 I C 2.317 178.434 176.117 0.000 0.000 1.085 3 I CA 1.311 62.611 61.300 -0.001 0.000 1.347 3 I CB -1.372 36.627 38.000 -0.001 0.000 1.044 3 I HN 0.709 nan 8.210 nan 0.000 0.408 4 I N 1.348 121.919 120.570 0.001 0.000 2.315 4 I HA -0.268 3.902 4.170 0.000 0.000 0.248 4 I C 2.156 178.275 176.117 0.004 0.000 1.117 4 I CA 1.478 62.779 61.300 0.003 0.000 1.404 4 I CB -0.563 37.438 38.000 0.003 0.000 1.071 4 I HN 0.207 nan 8.210 nan 0.000 0.419 5 N N 0.335 119.036 118.700 0.002 0.000 2.142 5 N HA -0.185 4.556 4.740 0.000 0.000 0.186 5 N C 1.799 177.310 175.510 0.002 0.000 1.023 5 N CA 1.352 54.403 53.050 0.002 0.000 0.852 5 N CB -0.061 38.425 38.487 -0.000 0.000 0.998 5 N HN 0.249 nan 8.380 nan 0.000 0.424 6 E N -0.459 119.740 120.200 -0.001 0.000 2.110 6 E HA -0.093 4.257 4.350 0.000 0.000 0.193 6 E C 1.827 178.429 176.600 0.003 0.000 0.988 6 E CA 1.210 57.608 56.400 -0.004 0.000 0.804 6 E CB -0.623 29.072 29.700 -0.008 0.000 0.745 6 E HN 0.453 nan 8.360 nan 0.000 0.458 7 T N 1.282 115.840 114.554 0.006 0.000 2.777 7 T HA -0.083 4.267 4.350 0.000 0.000 0.266 7 T C 1.975 176.687 174.700 0.019 0.000 1.040 7 T CA 1.395 63.503 62.100 0.013 0.000 1.141 7 T CB -0.192 68.682 68.868 0.010 0.000 0.868 7 T HN 0.261 nan 8.240 nan 0.000 0.444 8 A N 2.053 124.883 122.820 0.016 0.000 1.902 8 A HA -0.166 4.154 4.320 0.000 0.000 0.217 8 A C 2.120 179.723 177.584 0.031 0.000 1.181 8 A CA 1.782 53.831 52.037 0.020 0.000 0.623 8 A CB -0.714 18.294 19.000 0.014 0.000 0.818 8 A HN 0.324 nan 8.150 nan 0.000 0.443 9 D N -0.396 120.021 120.400 0.028 0.000 2.144 9 D HA -0.138 4.502 4.640 0.000 0.000 0.199 9 D C 1.611 177.956 176.300 0.075 0.000 0.984 9 D CA 1.632 55.656 54.000 0.040 0.000 0.834 9 D CB -0.401 40.407 40.800 0.013 0.000 0.955 9 D HN 0.600 nan 8.370 nan 0.000 0.465 10 D N -0.082 120.354 120.400 0.058 0.000 2.097 10 D HA -0.086 4.554 4.640 0.000 0.000 0.197 10 D C 2.136 178.505 176.300 0.114 0.000 0.984 10 D CA 0.735 54.788 54.000 0.089 0.000 0.826 10 D CB -0.084 40.747 40.800 0.051 0.000 0.973 10 D HN 0.136 nan 8.370 nan 0.000 0.460 11 I N -0.261 120.351 120.570 0.070 0.000 2.179 11 I HA -0.234 3.936 4.170 0.000 0.000 0.242 11 I C 2.368 178.516 176.117 0.052 0.000 1.088 11 I CA 0.608 61.939 61.300 0.052 0.000 1.357 11 I CB -0.191 37.828 38.000 0.032 0.000 1.051 11 I HN 0.018 nan 8.210 nan 0.000 0.409 12 V N 0.142 120.093 119.914 0.061 0.000 2.343 12 V HA -0.318 3.802 4.120 0.000 0.000 0.247 12 V C 2.281 178.415 176.094 0.067 0.000 1.051 12 V CA 1.961 64.291 62.300 0.051 0.000 1.036 12 V CB -0.817 31.037 31.823 0.052 0.000 0.654 12 V HN 0.410 nan 8.190 nan 0.000 0.451 13 Y N 1.300 121.599 120.300 -0.002 0.000 2.114 13 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 13 Y C 2.759 178.660 175.900 0.002 0.000 1.143 13 Y CA 1.806 59.906 58.100 -0.000 0.000 1.135 13 Y CB -0.282 38.178 38.460 0.000 0.000 0.980 13 Y HN 0.054 nan 8.280 nan 0.000 0.499 14 R N -0.123 120.373 120.500 -0.007 0.000 2.091 14 R HA -0.169 4.171 4.340 0.000 0.000 0.238 14 R C 2.301 178.527 176.300 -0.124 0.000 1.136 14 R CA 1.875 57.921 56.100 -0.090 0.000 0.959 14 R CB -0.615 29.707 30.300 0.036 0.000 0.856 14 R HN 0.402 nan 8.270 nan 0.000 0.437 15 L N -0.188 120.993 121.223 -0.070 0.000 2.217 15 L HA -0.101 4.239 4.340 0.000 0.000 0.211 15 L C 2.224 179.042 176.870 -0.087 0.000 1.107 15 L CA 1.008 55.812 54.840 -0.060 0.000 0.783 15 L CB -0.325 41.718 42.059 -0.028 0.000 0.919 15 L HN 0.203 nan 8.230 nan 0.000 0.442 16 T N -0.685 113.795 114.554 -0.123 0.000 2.821 16 T HA -0.132 4.218 4.350 0.000 0.000 0.267 16 T C 2.004 176.606 174.700 -0.163 0.000 1.046 16 T CA 1.133 63.157 62.100 -0.128 0.000 1.139 16 T CB -0.066 68.728 68.868 -0.123 0.000 0.871 16 T HN 0.056 nan 8.240 nan 0.000 0.454 17 V N 1.832 121.584 119.914 -0.270 0.000 2.343 17 V HA -0.130 3.990 4.120 0.000 0.000 0.247 17 V C 2.471 178.496 176.094 -0.114 0.000 1.051 17 V CA 1.169 63.328 62.300 -0.235 0.000 1.036 17 V CB -0.545 31.078 31.823 -0.333 0.000 0.654 17 V HN 0.435 nan 8.190 nan 0.000 0.451 18 I N -0.247 120.265 120.570 -0.096 0.000 2.179 18 I HA -0.212 3.958 4.170 0.000 0.000 0.242 18 I C 2.377 178.481 176.117 -0.022 0.000 1.088 18 I CA 1.933 63.205 61.300 -0.047 0.000 1.357 18 I CB -0.843 37.135 38.000 -0.038 0.000 1.051 18 I HN 0.265 nan 8.210 nan 0.000 0.409 19 I N 0.786 121.340 120.570 -0.026 0.000 2.226 19 I HA -0.312 3.859 4.170 0.000 0.000 0.245 19 I C 2.158 178.300 176.117 0.042 0.000 1.100 19 I CA 1.427 62.728 61.300 0.001 0.000 1.374 19 I CB -0.441 37.546 38.000 -0.022 0.000 1.057 19 I HN 0.183 nan 8.210 nan 0.000 0.413 20 D N 0.835 121.245 120.400 0.018 0.000 2.117 20 D HA -0.176 4.465 4.640 0.000 0.000 0.197 20 D C 1.811 178.181 176.300 0.116 0.000 0.987 20 D CA 1.223 55.269 54.000 0.077 0.000 0.829 20 D CB -0.365 40.446 40.800 0.018 0.000 0.961 20 D HN 0.294 nan 8.370 nan 0.000 0.460 21 D N 0.240 120.666 120.400 0.043 0.000 2.097 21 D HA -0.102 4.538 4.640 0.000 0.000 0.195 21 D C 2.164 178.481 176.300 0.027 0.000 0.989 21 D CA 0.704 54.719 54.000 0.026 0.000 0.827 21 D CB 0.014 40.813 40.800 -0.000 0.000 0.966 21 D HN 0.102 nan 8.370 nan 0.000 0.456 22 R N 0.149 120.671 120.500 0.037 0.000 2.092 22 R HA -0.127 4.214 4.340 0.000 0.000 0.231 22 R C 2.307 178.632 176.300 0.041 0.000 1.119 22 R CA 0.524 56.641 56.100 0.029 0.000 0.970 22 R CB -1.219 29.100 30.300 0.032 0.000 0.864 22 R HN 0.388 nan 8.270 nan 0.000 0.440 23 Y N 2.614 122.903 120.300 -0.019 0.000 2.145 23 Y HA -0.182 4.369 4.550 0.000 0.000 0.286 23 Y C 2.067 177.960 175.900 -0.013 0.000 1.145 23 Y CA 1.582 59.673 58.100 -0.015 0.000 1.148 23 Y CB -0.104 38.346 38.460 -0.017 0.000 0.981 23 Y HN -0.048 nan 8.280 nan 0.000 0.507 24 E N 0.044 120.121 120.200 -0.206 0.000 2.110 24 E HA -0.169 4.181 4.350 0.000 0.000 0.193 24 E C 2.387 178.853 176.600 -0.224 0.000 0.988 24 E CA 1.414 57.648 56.400 -0.277 0.000 0.804 24 E CB -0.430 29.236 29.700 -0.058 0.000 0.745 24 E HN 0.500 nan 8.360 nan 0.000 0.458 25 S N 1.033 116.654 115.700 -0.132 0.000 2.368 25 S HA -0.079 4.391 4.470 0.000 0.000 0.225 25 S C 2.169 176.698 174.600 -0.118 0.000 1.030 25 S CA 0.747 58.889 58.200 -0.097 0.000 0.999 25 S CB -0.204 62.964 63.200 -0.054 0.000 0.844 25 S HN 0.185 nan 8.310 nan 0.000 0.459 26 L N 1.300 122.439 121.223 -0.139 0.000 2.056 26 L HA -0.099 4.241 4.340 0.000 0.000 0.207 26 L C 2.593 179.360 176.870 -0.171 0.000 1.078 26 L CA 1.224 55.990 54.840 -0.123 0.000 0.749 26 L CB -0.457 41.551 42.059 -0.086 0.000 0.901 26 L HN 0.287 nan 8.230 nan 0.000 0.433 27 K N 0.344 120.555 120.400 -0.316 0.000 2.032 27 K HA -0.201 4.119 4.320 0.000 0.000 0.209 27 K C 1.908 178.403 176.600 -0.176 0.000 1.048 27 K CA 1.669 57.771 56.287 -0.308 0.000 0.927 27 K CB 0.002 32.174 32.500 -0.547 0.000 0.712 27 K HN 0.285 nan 8.250 nan 0.000 0.441 28 N N 1.202 119.805 118.700 -0.161 0.000 2.166 28 N HA -0.172 4.568 4.740 0.000 0.000 0.186 28 N C 1.767 177.233 175.510 -0.072 0.000 1.019 28 N CA 0.893 53.884 53.050 -0.098 0.000 0.856 28 N CB -0.331 38.106 38.487 -0.083 0.000 0.993 28 N HN 0.175 nan 8.380 nan 0.000 0.426 29 L N 1.263 122.442 121.223 -0.073 0.000 2.027 29 L HA 0.030 4.371 4.340 0.000 0.000 0.206 29 L C 1.985 178.828 176.870 -0.045 0.000 1.074 29 L CA 1.213 56.022 54.840 -0.051 0.000 0.745 29 L CB -0.538 41.492 42.059 -0.047 0.000 0.898 29 L HN 0.049 nan 8.230 nan 0.000 0.433 30 I N -0.908 119.630 120.570 -0.053 0.000 2.208 30 I HA -0.318 3.852 4.170 0.000 0.000 0.245 30 I C 2.199 178.295 176.117 -0.034 0.000 1.097 30 I CA 1.790 63.066 61.300 -0.040 0.000 1.363 30 I CB -0.687 37.288 38.000 -0.042 0.000 1.051 30 I HN 0.288 nan 8.210 nan 0.000 0.413 31 T N 1.068 115.596 114.554 -0.042 0.000 2.746 31 T HA -0.170 4.180 4.350 0.000 0.000 0.267 31 T C 1.850 176.534 174.700 -0.026 0.000 1.039 31 T CA 1.284 63.364 62.100 -0.033 0.000 1.142 31 T CB -0.330 68.515 68.868 -0.039 0.000 0.866 31 T HN 0.192 nan 8.240 nan 0.000 0.444 32 L N 1.204 122.410 121.223 -0.029 0.000 2.017 32 L HA -0.046 4.294 4.340 0.000 0.000 0.208 32 L C 2.436 179.295 176.870 -0.019 0.000 1.073 32 L CA 1.720 56.546 54.840 -0.023 0.000 0.745 32 L CB -0.321 41.724 42.059 -0.025 0.000 0.894 32 L HN -0.045 nan 8.230 nan 0.000 0.432 33 R N 0.055 120.543 120.500 -0.020 0.000 2.075 33 R HA 0.029 4.369 4.340 0.000 0.000 0.232 33 R C 2.233 178.526 176.300 -0.013 0.000 1.126 33 R CA 1.326 57.416 56.100 -0.015 0.000 0.963 33 R CB -1.512 28.779 30.300 -0.016 0.000 0.858 33 R HN 0.532 nan 8.270 nan 0.000 0.435 34 A N 1.483 124.295 122.820 -0.014 0.000 1.898 34 A HA -0.149 4.171 4.320 0.000 0.000 0.216 34 A C 1.668 179.246 177.584 -0.009 0.000 1.181 34 A CA 1.658 53.688 52.037 -0.010 0.000 0.620 34 A CB -0.343 18.650 19.000 -0.010 0.000 0.819 34 A HN 0.138 nan 8.150 nan 0.000 0.442 35 D N -0.771 119.622 120.400 -0.011 0.000 2.144 35 D HA -0.139 4.501 4.640 0.000 0.000 0.199 35 D C 2.079 178.374 176.300 -0.008 0.000 0.984 35 D CA 1.142 55.136 54.000 -0.009 0.000 0.834 35 D CB -0.284 40.510 40.800 -0.011 0.000 0.955 35 D HN 0.479 nan 8.370 nan 0.000 0.465 36 R N 0.172 120.667 120.500 -0.009 0.000 2.092 36 R HA -0.014 4.327 4.340 0.000 0.000 0.231 36 R C 2.378 178.674 176.300 -0.006 0.000 1.119 36 R CA 0.516 56.611 56.100 -0.008 0.000 0.970 36 R CB -0.209 30.086 30.300 -0.008 0.000 0.864 36 R HN 0.184 nan 8.270 nan 0.000 0.440 37 L N 0.531 121.750 121.223 -0.007 0.000 2.046 37 L HA -0.173 4.168 4.340 0.000 0.000 0.208 37 L C 2.243 179.110 176.870 -0.004 0.000 1.077 37 L CA 1.533 56.370 54.840 -0.005 0.000 0.747 37 L CB -0.348 41.708 42.059 -0.005 0.000 0.896 37 L HN 0.282 nan 8.230 nan 0.000 0.432 38 E N -0.413 119.784 120.200 -0.005 0.000 2.106 38 E HA -0.268 4.082 4.350 0.000 0.000 0.192 38 E C 2.194 178.792 176.600 -0.004 0.000 0.984 38 E CA 1.216 57.614 56.400 -0.004 0.000 0.806 38 E CB -0.116 29.582 29.700 -0.004 0.000 0.750 38 E HN 0.456 nan 8.360 nan 0.000 0.458 39 M N 0.686 120.284 119.600 -0.004 0.000 2.086 39 M HA -0.174 4.307 4.480 0.000 0.000 0.261 39 M C 2.133 178.431 176.300 -0.003 0.000 1.067 39 M CA 1.499 56.796 55.300 -0.004 0.000 1.116 39 M CB 0.001 32.598 32.600 -0.004 0.000 1.348 39 M HN 0.072 nan 8.290 nan 0.000 0.407 40 I N 0.142 120.710 120.570 -0.004 0.000 2.179 40 I HA -0.332 3.838 4.170 0.000 0.000 0.242 40 I C 2.215 178.330 176.117 -0.003 0.000 1.088 40 I CA 1.358 62.656 61.300 -0.003 0.000 1.357 40 I CB -0.392 37.606 38.000 -0.004 0.000 1.051 40 I HN 0.317 nan 8.210 nan 0.000 0.409 41 I N 0.787 121.356 120.570 -0.003 0.000 2.208 41 I HA -0.316 3.854 4.170 0.000 0.000 0.245 41 I C 2.267 178.383 176.117 -0.002 0.000 1.097 41 I CA 1.281 62.580 61.300 -0.002 0.000 1.363 41 I CB -0.588 37.410 38.000 -0.002 0.000 1.051 41 I HN 0.326 nan 8.210 nan 0.000 0.413 42 N N 0.729 119.428 118.700 -0.002 0.000 2.069 42 N HA -0.242 4.498 4.740 0.000 0.000 0.191 42 N C 1.572 177.081 175.510 -0.002 0.000 1.031 42 N CA 1.899 54.948 53.050 -0.002 0.000 0.852 42 N CB -0.508 37.977 38.487 -0.002 0.000 1.018 42 N HN 0.395 nan 8.380 nan 0.000 0.423 43 D N 0.662 121.060 120.400 -0.002 0.000 2.117 43 D HA -0.067 4.573 4.640 0.000 0.000 0.198 43 D C 1.415 177.714 176.300 -0.002 0.000 0.982 43 D CA 0.964 54.963 54.000 -0.002 0.000 0.828 43 D CB -0.082 40.716 40.800 -0.002 0.000 0.967 43 D HN 0.091 nan 8.370 nan 0.000 0.464 44 N N -0.167 118.532 118.700 -0.002 0.000 2.120 44 N HA -0.115 4.625 4.740 0.000 0.000 0.188 44 N C 1.960 177.469 175.510 -0.001 0.000 1.024 44 N CA 0.755 53.804 53.050 -0.002 0.000 0.852 44 N CB -0.457 38.029 38.487 -0.002 0.000 1.003 44 N HN 0.156 nan 8.380 nan 0.000 0.424 45 V N 0.859 120.773 119.914 -0.001 0.000 2.343 45 V HA -0.175 3.945 4.120 0.000 0.000 0.247 45 V C 2.226 178.319 176.094 -0.001 0.000 1.051 45 V CA 1.496 63.795 62.300 -0.001 0.000 1.036 45 V CB -0.634 31.188 31.823 -0.001 0.000 0.654 45 V HN 0.268 nan 8.190 nan 0.000 0.451 46 S N -0.262 115.437 115.700 -0.001 0.000 2.368 46 S HA -0.208 4.262 4.470 0.000 0.000 0.225 46 S C 2.095 176.694 174.600 -0.001 0.000 1.030 46 S CA 2.009 60.208 58.200 -0.001 0.000 0.999 46 S CB -0.428 62.771 63.200 -0.001 0.000 0.844 46 S HN 0.691 nan 8.310 nan 0.000 0.459 47 T N 2.510 117.063 114.554 -0.001 0.000 2.746 47 T HA 0.044 4.394 4.350 0.000 0.000 0.267 47 T C 1.746 176.445 174.700 -0.001 0.000 1.039 47 T CA 1.023 63.123 62.100 -0.001 0.000 1.142 47 T CB -0.374 68.493 68.868 -0.001 0.000 0.866 47 T HN 0.302 nan 8.240 nan 0.000 0.444 48 I N 0.701 121.271 120.570 -0.001 0.000 2.179 48 I HA -0.125 4.046 4.170 0.000 0.000 0.242 48 I C 2.240 178.356 176.117 -0.001 0.000 1.088 48 I CA 1.214 62.513 61.300 -0.001 0.000 1.357 48 I CB -0.375 37.625 38.000 -0.001 0.000 1.051 48 I HN 0.191 nan 8.210 nan 0.000 0.409 49 L N 0.445 121.668 121.223 -0.001 0.000 2.131 49 L HA -0.172 4.168 4.340 0.000 0.000 0.210 49 L C 2.638 179.507 176.870 -0.001 0.000 1.092 49 L CA 1.137 55.977 54.840 -0.001 0.000 0.759 49 L CB -0.590 41.468 42.059 -0.001 0.000 0.903 49 L HN 0.245 nan 8.230 nan 0.000 0.435 50 A N -1.443 121.377 122.820 -0.001 0.000 2.119 50 A HA -0.042 4.278 4.320 0.000 0.000 0.216 50 A C 2.323 179.906 177.584 -0.001 0.000 1.152 50 A CA 1.242 53.279 52.037 -0.001 0.000 0.708 50 A CB -0.132 18.867 19.000 -0.001 0.000 0.805 50 A HN 0.343 nan 8.150 nan 0.000 0.460 51 S N -1.829 113.870 115.700 -0.001 0.000 2.492 51 S HA 0.484 4.954 4.470 0.000 0.000 0.218 51 S C 0.619 175.218 174.600 -0.001 0.000 1.016 51 S CA 0.949 59.148 58.200 -0.001 0.000 0.916 51 S CB -0.070 63.130 63.200 -0.001 0.000 0.791 51 S HN 1.556 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 -0.001 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