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 2pxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.955 175.800 0.258 0.000 0.967 1 F CA 0.000 58.092 58.000 0.153 0.000 1.383 1 F CB 0.000 39.079 39.000 0.132 0.000 1.145 2 D N 3.829 124.071 120.400 -0.263 0.000 2.592 2 D HA 0.351 4.991 4.640 -0.000 0.000 0.259 2 D C 0.869 176.819 176.300 -0.584 0.000 1.144 2 D CA -0.602 53.237 54.000 -0.270 0.000 1.080 2 D CB 0.751 41.451 40.800 -0.167 0.000 1.225 2 D HN 0.498 nan 8.370 nan 0.000 0.619 3 L N -0.211 120.601 121.223 -0.686 0.000 2.353 3 L HA -0.102 4.238 4.340 -0.000 0.000 0.220 3 L C 1.712 178.410 176.870 -0.286 0.000 1.133 3 L CA 0.654 55.113 54.840 -0.635 0.000 0.798 3 L CB -0.522 41.195 42.059 -0.570 0.000 0.922 3 L HN 0.348 nan 8.230 nan 0.000 0.445 4 N N -0.028 118.531 118.700 -0.236 0.000 2.142 4 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 4 N C 1.315 176.762 175.510 -0.105 0.000 1.023 4 N CA 1.330 54.300 53.050 -0.134 0.000 0.852 4 N CB -0.177 38.250 38.487 -0.100 0.000 0.998 4 N HN 0.389 nan 8.380 nan 0.000 0.424 5 D N 0.593 120.898 120.400 -0.160 0.000 2.075 5 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 5 D C 1.695 178.023 176.300 0.047 0.000 0.985 5 D CA 0.492 54.458 54.000 -0.058 0.000 0.834 5 D CB -0.659 40.086 40.800 -0.092 0.000 0.987 5 D HN 0.120 nan 8.370 nan 0.000 0.452 6 F N 1.654 121.478 119.950 -0.210 0.000 2.257 6 F HA -0.220 4.307 4.527 -0.000 0.000 0.302 6 F C 1.961 177.796 175.800 0.060 0.000 1.056 6 F CA 0.664 58.727 58.000 0.106 0.000 1.353 6 F CB -0.080 39.017 39.000 0.161 0.000 1.064 6 F HN -0.090 nan 8.300 nan 0.000 0.520 7 L N 0.271 121.465 121.223 -0.049 0.000 2.131 7 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 7 L C 2.251 179.055 176.870 -0.111 0.000 1.087 7 L CA 1.550 56.319 54.840 -0.119 0.000 0.767 7 L CB -1.002 41.017 42.059 -0.066 0.000 0.917 7 L HN -0.030 nan 8.230 nan 0.000 0.441 8 E N 0.434 120.605 120.200 -0.049 0.000 2.086 8 E HA -0.238 4.112 4.350 -0.000 0.000 0.205 8 E C 1.094 177.662 176.600 -0.055 0.000 1.027 8 E CA 1.121 57.505 56.400 -0.026 0.000 0.830 8 E CB -0.464 29.251 29.700 0.024 0.000 0.751 8 E HN 0.691 nan 8.360 nan 0.000 0.456 24 V N 0.655 120.571 119.914 0.004 0.000 3.644 24 V HA 0.614 4.734 4.120 -0.000 0.000 0.267 24 V C 2.589 178.688 176.094 0.009 0.000 1.277 24 V CA 1.409 63.715 62.300 0.011 0.000 1.096 24 V CB 0.192 32.025 31.823 0.017 0.000 0.828 24 V HN 0.892 nan 8.190 nan 0.000 0.446 25 L N -0.782 120.439 121.223 -0.003 0.000 2.395 25 L HA 0.416 4.756 4.340 -0.000 0.000 0.218 25 L C 2.596 179.455 176.870 -0.018 0.000 1.130 25 L CA 2.033 56.863 54.840 -0.017 0.000 0.826 25 L CB -1.471 40.567 42.059 -0.034 0.000 0.941 25 L HN 0.619 nan 8.230 nan 0.000 0.451 26 V N -0.092 119.816 119.914 -0.010 0.000 2.453 26 V HA 0.187 4.307 4.120 -0.000 0.000 0.247 26 V C 2.222 178.314 176.094 -0.003 0.000 1.048 26 V CA 2.186 64.480 62.300 -0.010 0.000 1.049 26 V CB -1.180 30.639 31.823 -0.007 0.000 0.672 26 V HN 0.815 nan 8.190 nan 0.000 0.457 30 A N 1.864 124.681 122.820 -0.005 0.000 1.954 30 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 30 A C 2.124 179.707 177.584 -0.000 0.000 1.199 30 A CA 2.094 54.130 52.037 -0.003 0.000 0.657 30 A CB -0.886 18.114 19.000 -0.000 0.000 0.823 30 A HN 0.301 nan 8.150 nan 0.000 0.463 31 I N -0.622 119.953 120.570 0.008 0.000 2.252 31 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 31 I C 2.292 178.410 176.117 0.001 0.000 1.102 31 I CA 1.347 62.653 61.300 0.010 0.000 1.385 31 I CB -0.239 37.777 38.000 0.027 0.000 1.064 31 I HN 0.341 nan 8.210 nan 0.000 0.414 32 I N 0.666 121.238 120.570 0.002 0.000 2.394 32 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 32 I C 1.577 177.679 176.117 -0.026 0.000 1.136 32 I CA 0.995 62.285 61.300 -0.016 0.000 1.425 32 I CB -0.543 37.448 38.000 -0.014 0.000 1.079 32 I HN 0.290 nan 8.210 nan 0.000 0.425 33 N N 0.771 119.459 118.700 -0.020 0.000 2.609 33 N HA -0.008 4.732 4.740 -0.000 0.000 0.190 33 N C 0.539 176.038 175.510 -0.019 0.000 1.157 33 N CA 0.389 53.426 53.050 -0.021 0.000 0.918 33 N CB 0.063 38.539 38.487 -0.017 0.000 0.978 33 N HN 0.197 nan 8.380 nan 0.000 0.448 39 E N 1.705 121.874 120.200 -0.050 0.000 2.171 39 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 39 E C 1.763 178.301 176.600 -0.104 0.000 0.997 39 E CA 1.456 57.818 56.400 -0.063 0.000 0.810 39 E CB 0.058 29.725 29.700 -0.055 0.000 0.738 39 E HN 0.190 nan 8.360 nan 0.000 0.467 40 R N 0.214 120.644 120.500 -0.116 0.000 2.052 40 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 40 R C 2.477 178.668 176.300 -0.181 0.000 1.145 40 R CA 0.936 56.929 56.100 -0.179 0.000 0.952 40 R CB -0.389 29.821 30.300 -0.150 0.000 0.847 40 R HN 0.071 nan 8.270 nan 0.000 0.431 41 A N 1.410 124.162 122.820 -0.113 0.000 1.948 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 41 A C 1.425 178.976 177.584 -0.056 0.000 1.177 41 A CA 1.407 53.396 52.037 -0.079 0.000 0.636 41 A CB -0.120 18.851 19.000 -0.048 0.000 0.815 41 A HN 0.204 nan 8.150 nan 0.000 0.449 42 K N -1.036 119.332 120.400 -0.052 0.000 2.920 42 K HA 0.311 4.630 4.320 -0.000 0.000 0.175 42 K C -2.509 174.077 176.600 -0.023 0.000 1.099 42 K CA -1.574 54.702 56.287 -0.018 0.000 0.939 42 K CB 1.039 33.534 32.500 -0.007 0.000 1.148 42 K HN -0.016 nan 8.250 nan 0.000 0.613 43 P HA -0.277 nan 4.420 nan 0.000 0.216 43 P C 0.866 178.174 177.300 0.015 0.000 1.154 43 P CA 1.310 64.389 63.100 -0.035 0.000 0.865 43 P CB 0.165 31.842 31.700 -0.039 0.000 0.789 44 E N 0.757 120.983 120.200 0.044 0.000 2.448 44 E HA -0.197 4.153 4.350 -0.000 0.000 0.203 44 E C 1.542 178.153 176.600 0.018 0.000 1.046 44 E CA 1.129 57.551 56.400 0.037 0.000 0.871 44 E CB -1.219 28.504 29.700 0.039 0.000 0.790 44 E HN 0.455 nan 8.360 nan 0.000 0.545 45 I N -2.009 118.565 120.570 0.007 0.000 3.793 45 I HA 0.209 4.379 4.170 -0.000 0.000 0.315 45 I C 0.876 176.992 176.117 -0.002 0.000 1.275 45 I CA -0.285 61.016 61.300 0.001 0.000 1.214 45 I CB -0.135 37.862 38.000 -0.004 0.000 1.018 45 I HN -0.173 nan 8.210 nan 0.000 0.439 46 I N 3.873 124.442 120.570 -0.002 0.000 2.227 46 I HA 0.177 4.347 4.170 -0.000 0.000 0.297 46 I C 0.342 176.460 176.117 0.002 0.000 1.173 46 I CA -0.145 61.153 61.300 -0.004 0.000 1.356 46 I CB -0.299 37.695 38.000 -0.010 0.000 1.485 46 I HN 0.161 nan 8.210 nan 0.000 0.604 47 K N 3.068 123.469 120.400 0.001 0.000 2.760 47 K HA 0.409 4.729 4.320 -0.000 0.000 0.285 47 K C 1.451 178.053 176.600 0.002 0.000 1.016 47 K CA -0.189 56.100 56.287 0.003 0.000 1.087 47 K CB -0.236 32.265 32.500 0.003 0.000 1.427 47 K HN 0.382 nan 8.250 nan 0.000 0.524 48 G N 0.676 109.478 108.800 0.003 0.000 2.721 48 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 48 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 48 G C 1.667 176.567 174.900 0.001 0.000 1.265 48 G CA 2.013 47.114 45.100 0.002 0.000 0.796 48 G HN 0.513 nan 8.290 nan 0.000 0.620 49 S N 0.169 115.869 115.700 0.000 0.000 2.378 49 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 49 S C 2.509 177.107 174.600 -0.002 0.000 1.052 49 S CA 2.161 60.360 58.200 -0.001 0.000 1.084 49 S CB -0.283 62.916 63.200 -0.002 0.000 0.950 49 S HN 0.503 nan 8.310 nan 0.000 0.440 50 R N 0.547 121.045 120.500 -0.003 0.000 2.073 50 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 50 R C 2.619 178.916 176.300 -0.005 0.000 1.134 50 R CA 1.619 57.716 56.100 -0.006 0.000 0.952 50 R CB -0.320 29.975 30.300 -0.008 0.000 0.850 50 R HN 0.411 nan 8.270 nan 0.000 0.433 51 K N 0.333 120.732 120.400 -0.002 0.000 2.015 51 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 51 K C 2.209 178.810 176.600 0.001 0.000 1.052 51 K CA 1.577 57.864 56.287 0.001 0.000 0.937 51 K CB -0.201 32.302 32.500 0.004 0.000 0.719 51 K HN 0.128 nan 8.250 nan 0.000 0.446 52 R N 0.465 120.966 120.500 0.001 0.000 2.136 52 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 52 R C 2.464 178.763 176.300 -0.000 0.000 1.131 52 R CA 1.740 57.841 56.100 0.001 0.000 0.937 52 R CB -0.566 29.735 30.300 0.001 0.000 0.863 52 R HN 0.292 nan 8.270 nan 0.000 0.435 53 R N 0.815 121.313 120.500 -0.002 0.000 2.096 53 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 53 R C 2.393 178.691 176.300 -0.004 0.000 1.139 53 R CA 1.735 57.833 56.100 -0.003 0.000 0.952 53 R CB -0.362 29.935 30.300 -0.005 0.000 0.854 53 R HN 0.225 nan 8.270 nan 0.000 0.436 54 I N 0.625 121.193 120.570 -0.004 0.000 2.179 54 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 54 I C 2.606 178.722 176.117 -0.001 0.000 1.088 54 I CA 1.327 62.624 61.300 -0.005 0.000 1.357 54 I CB -0.426 37.570 38.000 -0.006 0.000 1.051 54 I HN 0.310 nan 8.210 nan 0.000 0.409 55 A N 0.904 123.726 122.820 0.002 0.000 1.824 55 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 55 A C 2.561 180.146 177.584 0.003 0.000 1.209 55 A CA 2.037 54.077 52.037 0.005 0.000 0.614 55 A CB -1.289 17.715 19.000 0.006 0.000 0.852 55 A HN 0.404 nan 8.150 nan 0.000 0.447 56 A N -0.818 122.003 122.820 0.002 0.000 1.997 56 A HA -0.018 4.302 4.320 -0.000 0.000 0.221 56 A C 2.333 179.917 177.584 0.000 0.000 1.172 56 A CA 2.287 54.325 52.037 0.001 0.000 0.645 56 A CB -1.412 17.588 19.000 0.000 0.000 0.813 56 A HN 0.900 nan 8.150 nan 0.000 0.454 57 G N -0.628 108.171 108.800 -0.001 0.000 2.403 57 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.216 57 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.216 57 G C 1.368 176.267 174.900 -0.002 0.000 1.154 57 G CA 1.269 46.367 45.100 -0.003 0.000 0.784 57 G HN 1.027 nan 8.290 nan 0.000 0.538 58 S N 0.349 116.048 115.700 -0.000 0.000 2.526 58 S HA 0.519 4.989 4.470 -0.000 0.000 0.247 58 S C 1.101 175.703 174.600 0.002 0.000 1.076 58 S CA 0.327 58.527 58.200 0.000 0.000 1.105 58 S CB -0.280 62.921 63.200 0.002 0.000 0.793 58 S HN 1.248 nan 8.310 nan 0.000 0.458 62 V N 1.627 121.547 119.914 0.010 0.000 2.332 62 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 62 V C 2.049 178.151 176.094 0.014 0.000 1.055 62 V CA 2.643 64.950 62.300 0.011 0.000 1.038 62 V CB -0.604 31.224 31.823 0.008 0.000 0.651 62 V HN 0.829 nan 8.190 nan 0.000 0.450 63 Q N -0.148 119.661 119.800 0.014 0.000 2.181 63 Q HA -0.266 4.074 4.340 -0.000 0.000 0.205 63 Q C 1.606 177.620 176.000 0.022 0.000 0.980 63 Q CA 2.092 57.904 55.803 0.016 0.000 0.862 63 Q CB -0.614 28.132 28.738 0.015 0.000 0.905 63 Q HN 0.609 nan 8.270 nan 0.000 0.429 64 D N 0.994 121.407 120.400 0.022 0.000 2.144 64 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 64 D C 2.150 178.471 176.300 0.035 0.000 0.978 64 D CA 1.280 55.298 54.000 0.029 0.000 0.833 64 D CB 0.063 40.878 40.800 0.025 0.000 0.961 64 D HN 0.168 nan 8.370 nan 0.000 0.470 65 V N 2.269 122.200 119.914 0.028 0.000 2.307 65 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 65 V C 2.193 178.308 176.094 0.034 0.000 1.045 65 V CA 1.368 63.685 62.300 0.030 0.000 1.024 65 V CB -0.493 31.341 31.823 0.018 0.000 0.651 65 V HN 0.153 nan 8.190 nan 0.000 0.449 66 N N 0.681 119.398 118.700 0.028 0.000 2.061 66 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 66 N C 2.118 177.649 175.510 0.035 0.000 1.030 66 N CA 2.475 55.541 53.050 0.028 0.000 0.856 66 N CB -0.517 37.983 38.487 0.021 0.000 1.023 66 N HN 0.587 nan 8.380 nan 0.000 0.424 67 R N 2.117 122.640 120.500 0.038 0.000 2.094 67 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 67 R C 2.275 178.614 176.300 0.064 0.000 1.137 67 R CA 1.475 57.602 56.100 0.045 0.000 0.943 67 R CB -1.559 28.768 30.300 0.046 0.000 0.850 67 R HN 0.185 nan 8.270 nan 0.000 0.433 68 L N 0.867 122.138 121.223 0.080 0.000 1.956 68 L HA -0.125 4.215 4.340 -0.000 0.000 0.216 68 L C 2.539 179.470 176.870 0.102 0.000 1.073 68 L CA 2.318 57.232 54.840 0.124 0.000 0.762 68 L CB -1.173 40.957 42.059 0.119 0.000 0.889 68 L HN 0.510 nan 8.230 nan 0.000 0.433 69 L N -0.134 121.135 121.223 0.076 0.000 2.081 69 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 69 L C 2.602 179.512 176.870 0.067 0.000 1.080 69 L CA 1.735 56.627 54.840 0.087 0.000 0.754 69 L CB -0.648 41.449 42.059 0.062 0.000 0.893 69 L HN 0.298 nan 8.230 nan 0.000 0.433 70 K N 0.335 120.757 120.400 0.036 0.000 2.026 70 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 70 K C 2.063 178.648 176.600 -0.025 0.000 1.048 70 K CA 1.621 57.912 56.287 0.006 0.000 0.929 70 K CB -0.205 32.304 32.500 0.014 0.000 0.713 70 K HN 0.310 nan 8.250 nan 0.000 0.439 71 Q N -0.876 118.927 119.800 0.004 0.000 2.030 71 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 71 Q C 2.026 177.897 176.000 -0.216 0.000 0.986 71 Q CA 1.881 57.681 55.803 -0.005 0.000 0.843 71 Q CB -0.414 28.416 28.738 0.153 0.000 0.904 71 Q HN 0.405 nan 8.270 nan 0.000 0.420 72 F N 2.061 121.673 119.950 -0.562 0.000 2.120 72 F HA -0.263 4.264 4.527 0.000 0.000 0.300 72 F C 1.639 177.218 175.800 -0.367 0.000 1.095 72 F CA 1.996 59.440 58.000 -0.925 0.000 1.249 72 F CB -0.389 38.177 39.000 -0.723 0.000 0.995 72 F HN 0.054 nan 8.300 nan 0.000 0.480 73 D N 0.329 120.435 120.400 -0.489 0.000 2.077 73 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 73 D C 0.836 176.918 176.300 -0.363 0.000 0.989 73 D CA 1.479 55.200 54.000 -0.465 0.000 0.831 73 D CB -0.435 40.256 40.800 -0.182 0.000 0.979 73 D HN 0.245 nan 8.370 nan 0.000 0.449 81 K N 0.000 120.364 120.400 -0.060 0.000 0.000 81 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 81 K CA 0.000 56.258 56.287 -0.048 0.000 0.000 81 K CB 0.000 32.469 32.500 -0.051 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000