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 2pxu_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 0.000 175.942 175.800 0.237 0.000 0.967 1 F CA 0.000 58.079 58.000 0.132 0.000 1.383 1 F CB 0.000 39.060 39.000 0.099 0.000 1.145 2 D N 3.875 124.105 120.400 -0.283 0.000 2.616 2 D HA 0.348 4.988 4.640 -0.000 0.000 0.260 2 D C 0.823 176.814 176.300 -0.516 0.000 1.158 2 D CA -0.537 53.294 54.000 -0.281 0.000 1.085 2 D CB 0.642 41.351 40.800 -0.152 0.000 1.222 2 D HN 0.505 nan 8.370 nan 0.000 0.626 3 L N -0.294 120.575 121.223 -0.590 0.000 2.376 3 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 3 L C 1.788 178.532 176.870 -0.209 0.000 1.133 3 L CA 0.493 55.005 54.840 -0.546 0.000 0.816 3 L CB -0.477 41.231 42.059 -0.585 0.000 0.933 3 L HN 0.336 nan 8.230 nan 0.000 0.449 4 N N 0.072 118.672 118.700 -0.168 0.000 2.188 4 N HA -0.167 4.572 4.740 -0.000 0.000 0.184 4 N C 1.222 176.712 175.510 -0.032 0.000 1.018 4 N CA 1.321 54.323 53.050 -0.079 0.000 0.858 4 N CB -0.123 38.330 38.487 -0.057 0.000 0.989 4 N HN 0.397 nan 8.380 nan 0.000 0.426 5 D N 0.740 121.118 120.400 -0.036 0.000 2.075 5 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 5 D C 1.728 178.146 176.300 0.196 0.000 0.985 5 D CA 0.483 54.544 54.000 0.101 0.000 0.834 5 D CB -0.718 40.190 40.800 0.180 0.000 0.987 5 D HN 0.108 nan 8.370 nan 0.000 0.452 6 F N 1.731 121.677 119.950 -0.007 0.000 2.214 6 F HA -0.231 4.296 4.527 -0.000 0.000 0.302 6 F C 2.037 177.890 175.800 0.089 0.000 1.063 6 F CA 0.758 58.857 58.000 0.164 0.000 1.319 6 F CB -0.251 38.844 39.000 0.159 0.000 1.046 6 F HN -0.090 nan 8.300 nan 0.000 0.505 7 L N 0.609 121.811 121.223 -0.035 0.000 2.027 7 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 7 L C 2.257 179.063 176.870 -0.107 0.000 1.074 7 L CA 1.821 56.587 54.840 -0.124 0.000 0.745 7 L CB -1.135 40.889 42.059 -0.059 0.000 0.898 7 L HN 0.039 nan 8.230 nan 0.000 0.433 8 E N 0.121 120.303 120.200 -0.030 0.000 2.273 8 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 8 E C 0.850 177.435 176.600 -0.026 0.000 1.002 8 E CA 0.651 57.046 56.400 -0.009 0.000 0.828 8 E CB -0.066 29.657 29.700 0.039 0.000 0.747 8 E HN 0.684 nan 8.360 nan 0.000 0.491 24 V N 0.879 120.796 119.914 0.006 0.000 3.660 24 V HA 0.673 4.793 4.120 -0.000 0.000 0.276 24 V C 2.478 178.578 176.094 0.009 0.000 1.317 24 V CA 1.475 63.782 62.300 0.013 0.000 1.097 24 V CB 0.336 32.170 31.823 0.018 0.000 0.863 24 V HN 0.927 nan 8.190 nan 0.000 0.438 25 L N -1.130 120.091 121.223 -0.003 0.000 2.286 25 L HA 0.520 4.860 4.340 -0.000 0.000 0.203 25 L C 2.679 179.536 176.870 -0.022 0.000 1.068 25 L CA 1.876 56.705 54.840 -0.019 0.000 0.811 25 L CB -1.027 41.016 42.059 -0.026 0.000 0.989 25 L HN 0.541 nan 8.230 nan 0.000 0.467 26 V N 0.530 120.435 119.914 -0.014 0.000 2.490 26 V HA 0.161 4.281 4.120 -0.000 0.000 0.250 26 V C 2.109 178.198 176.094 -0.009 0.000 1.061 26 V CA 2.545 64.837 62.300 -0.014 0.000 1.064 26 V CB -1.392 30.425 31.823 -0.009 0.000 0.670 26 V HN 0.894 nan 8.190 nan 0.000 0.461 30 A N 1.756 124.571 122.820 -0.008 0.000 1.903 30 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 30 A C 2.119 179.701 177.584 -0.003 0.000 1.191 30 A CA 1.807 53.840 52.037 -0.005 0.000 0.638 30 A CB -0.732 18.267 19.000 -0.001 0.000 0.823 30 A HN 0.246 nan 8.150 nan 0.000 0.451 31 I N -0.513 120.060 120.570 0.005 0.000 2.113 31 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 31 I C 2.364 178.480 176.117 -0.002 0.000 1.070 31 I CA 1.631 62.935 61.300 0.007 0.000 1.332 31 I CB -0.363 37.651 38.000 0.023 0.000 1.044 31 I HN 0.322 nan 8.210 nan 0.000 0.402 32 I N 0.765 121.335 120.570 -0.000 0.000 2.264 32 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 32 I C 2.020 178.121 176.117 -0.026 0.000 1.111 32 I CA 1.208 62.497 61.300 -0.018 0.000 1.382 32 I CB -0.674 37.318 38.000 -0.015 0.000 1.060 32 I HN 0.321 nan 8.210 nan 0.000 0.418 33 N N 0.552 119.239 118.700 -0.020 0.000 2.430 33 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 33 N C 0.946 176.445 175.510 -0.019 0.000 1.032 33 N CA 0.610 53.648 53.050 -0.021 0.000 0.893 33 N CB -0.037 38.440 38.487 -0.017 0.000 0.957 33 N HN 0.230 nan 8.380 nan 0.000 0.442 39 E N 1.506 121.673 120.200 -0.055 0.000 2.204 39 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 39 E C 1.573 178.105 176.600 -0.114 0.000 0.989 39 E CA 0.949 57.307 56.400 -0.070 0.000 0.824 39 E CB 0.138 29.802 29.700 -0.061 0.000 0.756 39 E HN 0.162 nan 8.360 nan 0.000 0.477 40 R N 0.000 120.429 120.500 -0.119 0.000 2.200 40 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 40 R C 2.006 178.200 176.300 -0.175 0.000 1.033 40 R CA 0.835 56.831 56.100 -0.174 0.000 1.000 40 R CB 0.114 30.334 30.300 -0.134 0.000 0.906 40 R HN 0.038 nan 8.270 nan 0.000 0.462 41 A N 0.807 123.562 122.820 -0.108 0.000 2.081 41 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 41 A C 0.900 178.450 177.584 -0.056 0.000 1.158 41 A CA 0.668 52.659 52.037 -0.077 0.000 0.724 41 A CB 0.387 19.359 19.000 -0.046 0.000 0.826 41 A HN 0.046 nan 8.150 nan 0.000 0.463 42 K N -0.843 119.521 120.400 -0.061 0.000 3.350 42 K HA 0.209 4.529 4.320 -0.000 0.000 0.167 42 K C -2.430 174.150 176.600 -0.033 0.000 1.058 42 K CA -1.342 54.928 56.287 -0.028 0.000 0.783 42 K CB 1.353 33.845 32.500 -0.014 0.000 0.872 42 K HN -0.016 nan 8.250 nan 0.000 0.561 43 P HA -0.327 nan 4.420 nan 0.000 0.222 43 P C 1.233 178.533 177.300 -0.000 0.000 1.154 43 P CA 1.527 64.591 63.100 -0.060 0.000 0.874 43 P CB 0.221 31.880 31.700 -0.069 0.000 0.787 44 E N 0.575 120.791 120.200 0.028 0.000 2.209 44 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 44 E C 1.865 178.470 176.600 0.009 0.000 0.993 44 E CA 1.462 57.878 56.400 0.025 0.000 0.819 44 E CB -1.475 28.242 29.700 0.029 0.000 0.745 44 E HN 0.441 nan 8.360 nan 0.000 0.477 45 I N -0.982 119.588 120.570 -0.001 0.000 3.083 45 I HA 0.056 4.226 4.170 -0.000 0.000 0.273 45 I C 1.059 177.171 176.117 -0.009 0.000 1.297 45 I CA 0.258 61.555 61.300 -0.006 0.000 1.452 45 I CB -0.404 37.590 38.000 -0.011 0.000 1.078 45 I HN -0.161 nan 8.210 nan 0.000 0.484 46 I N 3.648 124.211 120.570 -0.011 0.000 2.311 46 I HA 0.189 4.359 4.170 -0.000 0.000 0.297 46 I C 0.273 176.387 176.117 -0.005 0.000 1.131 46 I CA -0.103 61.190 61.300 -0.012 0.000 1.289 46 I CB -0.058 37.930 38.000 -0.020 0.000 1.446 46 I HN 0.139 nan 8.210 nan 0.000 0.524 47 K N 4.011 124.409 120.400 -0.004 0.000 2.651 47 K HA 0.461 4.781 4.320 -0.000 0.000 0.283 47 K C 1.384 177.983 176.600 -0.002 0.000 1.018 47 K CA -0.399 55.887 56.287 -0.001 0.000 1.127 47 K CB -0.215 32.284 32.500 -0.001 0.000 1.501 47 K HN 0.461 nan 8.250 nan 0.000 0.608 48 G N 0.533 109.332 108.800 -0.000 0.000 2.514 48 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 48 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 48 G C 1.676 176.575 174.900 -0.002 0.000 1.198 48 G CA 1.753 46.853 45.100 -0.000 0.000 0.780 48 G HN 0.491 nan 8.290 nan 0.000 0.565 49 S N 0.230 115.928 115.700 -0.002 0.000 2.368 49 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 49 S C 2.538 177.135 174.600 -0.005 0.000 1.044 49 S CA 1.962 60.160 58.200 -0.003 0.000 1.062 49 S CB -0.237 62.961 63.200 -0.003 0.000 0.931 49 S HN 0.474 nan 8.310 nan 0.000 0.440 50 R N 0.621 121.117 120.500 -0.006 0.000 2.075 50 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 50 R C 2.598 178.894 176.300 -0.008 0.000 1.126 50 R CA 1.533 57.628 56.100 -0.009 0.000 0.963 50 R CB -0.252 30.041 30.300 -0.012 0.000 0.858 50 R HN 0.390 nan 8.270 nan 0.000 0.435 51 K N 0.357 120.753 120.400 -0.006 0.000 2.015 51 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 51 K C 2.173 178.771 176.600 -0.002 0.000 1.052 51 K CA 1.672 57.957 56.287 -0.003 0.000 0.937 51 K CB -0.174 32.326 32.500 -0.000 0.000 0.719 51 K HN 0.143 nan 8.250 nan 0.000 0.446 52 R N 0.398 120.897 120.500 -0.002 0.000 2.113 52 R HA -0.197 4.143 4.340 -0.000 0.000 0.244 52 R C 2.484 178.783 176.300 -0.003 0.000 1.142 52 R CA 1.581 57.680 56.100 -0.001 0.000 0.953 52 R CB -0.462 29.837 30.300 -0.001 0.000 0.860 52 R HN 0.272 nan 8.270 nan 0.000 0.438 53 R N 0.926 121.423 120.500 -0.004 0.000 2.091 53 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 53 R C 2.297 178.593 176.300 -0.006 0.000 1.136 53 R CA 1.583 57.679 56.100 -0.005 0.000 0.959 53 R CB -0.262 30.033 30.300 -0.007 0.000 0.856 53 R HN 0.194 nan 8.270 nan 0.000 0.437 54 I N 0.562 121.128 120.570 -0.007 0.000 2.252 54 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 54 I C 2.593 178.709 176.117 -0.003 0.000 1.102 54 I CA 1.177 62.473 61.300 -0.007 0.000 1.385 54 I CB -0.333 37.661 38.000 -0.009 0.000 1.064 54 I HN 0.266 nan 8.210 nan 0.000 0.414 55 A N 0.856 123.676 122.820 -0.000 0.000 1.841 55 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 55 A C 2.553 180.138 177.584 0.001 0.000 1.199 55 A CA 2.147 54.186 52.037 0.002 0.000 0.621 55 A CB -1.189 17.814 19.000 0.004 0.000 0.835 55 A HN 0.405 nan 8.150 nan 0.000 0.445 56 A N -0.691 122.129 122.820 0.000 0.000 1.940 56 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 56 A C 2.413 179.996 177.584 -0.001 0.000 1.176 56 A CA 2.058 54.094 52.037 -0.000 0.000 0.631 56 A CB -1.475 17.525 19.000 -0.001 0.000 0.814 56 A HN 0.896 nan 8.150 nan 0.000 0.446 57 G N -0.514 108.284 108.800 -0.003 0.000 2.448 57 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.219 57 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.219 57 G C 1.327 176.225 174.900 -0.004 0.000 1.127 57 G CA 1.515 46.613 45.100 -0.004 0.000 0.766 57 G HN 1.068 nan 8.290 nan 0.000 0.552 58 S N -0.538 115.161 115.700 -0.002 0.000 2.651 58 S HA 0.531 5.001 4.470 -0.000 0.000 0.246 58 S C 1.018 175.619 174.600 0.001 0.000 1.039 58 S CA 0.457 58.657 58.200 -0.001 0.000 1.013 58 S CB 0.146 63.346 63.200 -0.001 0.000 0.861 58 S HN 1.376 nan 8.310 nan 0.000 0.485 62 V N 2.323 122.242 119.914 0.008 0.000 2.380 62 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 62 V C 2.033 178.134 176.094 0.012 0.000 1.063 62 V CA 2.616 64.921 62.300 0.009 0.000 1.055 62 V CB -0.809 31.017 31.823 0.006 0.000 0.657 62 V HN 0.845 nan 8.190 nan 0.000 0.455 63 Q N -0.078 119.729 119.800 0.012 0.000 2.096 63 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 63 Q C 1.767 177.778 176.000 0.019 0.000 0.982 63 Q CA 2.153 57.965 55.803 0.014 0.000 0.850 63 Q CB -0.657 28.089 28.738 0.013 0.000 0.901 63 Q HN 0.559 nan 8.270 nan 0.000 0.422 64 D N 1.002 121.414 120.400 0.020 0.000 2.092 64 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 64 D C 2.216 178.535 176.300 0.032 0.000 0.994 64 D CA 1.738 55.754 54.000 0.026 0.000 0.828 64 D CB -0.163 40.651 40.800 0.022 0.000 0.963 64 D HN 0.169 nan 8.370 nan 0.000 0.450 65 V N 2.093 122.022 119.914 0.025 0.000 2.231 65 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 65 V C 2.257 178.369 176.094 0.030 0.000 1.054 65 V CA 1.633 63.949 62.300 0.026 0.000 1.015 65 V CB -0.601 31.231 31.823 0.015 0.000 0.638 65 V HN 0.199 nan 8.190 nan 0.000 0.444 66 N N 0.137 118.851 118.700 0.024 0.000 2.094 66 N HA -0.266 4.474 4.740 -0.000 0.000 0.191 66 N C 2.120 177.650 175.510 0.032 0.000 1.023 66 N CA 2.431 55.495 53.050 0.024 0.000 0.857 66 N CB -0.299 38.199 38.487 0.018 0.000 1.013 66 N HN 0.625 nan 8.380 nan 0.000 0.426 67 R N 2.037 122.559 120.500 0.037 0.000 2.080 67 R HA -0.063 4.277 4.340 -0.000 0.000 0.236 67 R C 2.251 178.591 176.300 0.067 0.000 1.137 67 R CA 1.427 57.555 56.100 0.046 0.000 0.943 67 R CB -1.565 28.763 30.300 0.047 0.000 0.846 67 R HN 0.244 nan 8.270 nan 0.000 0.431 68 L N 0.613 121.885 121.223 0.081 0.000 2.083 68 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 68 L C 2.352 179.278 176.870 0.094 0.000 1.083 68 L CA 1.961 56.879 54.840 0.129 0.000 0.752 68 L CB -0.789 41.349 42.059 0.130 0.000 0.899 68 L HN 0.487 nan 8.230 nan 0.000 0.433 69 L N -0.004 121.253 121.223 0.058 0.000 2.093 69 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 69 L C 2.602 179.503 176.870 0.052 0.000 1.085 69 L CA 1.130 56.002 54.840 0.053 0.000 0.755 69 L CB -0.519 41.562 42.059 0.037 0.000 0.904 69 L HN 0.231 nan 8.230 nan 0.000 0.435 70 K N 0.289 120.709 120.400 0.034 0.000 2.026 70 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 70 K C 2.121 178.716 176.600 -0.008 0.000 1.048 70 K CA 1.514 57.809 56.287 0.014 0.000 0.929 70 K CB -0.094 32.418 32.500 0.021 0.000 0.713 70 K HN 0.258 nan 8.250 nan 0.000 0.439 71 Q N -0.874 118.932 119.800 0.010 0.000 1.993 71 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 71 Q C 2.038 177.924 176.000 -0.190 0.000 0.984 71 Q CA 1.851 57.651 55.803 -0.006 0.000 0.837 71 Q CB -0.390 28.437 28.738 0.148 0.000 0.902 71 Q HN 0.377 nan 8.270 nan 0.000 0.423 72 F N 2.225 121.829 119.950 -0.577 0.000 2.120 72 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 72 F C 1.705 177.321 175.800 -0.306 0.000 1.095 72 F CA 2.067 59.583 58.000 -0.807 0.000 1.249 72 F CB -0.354 38.195 39.000 -0.751 0.000 0.995 72 F HN 0.085 nan 8.300 nan 0.000 0.480 73 D N 0.235 120.442 120.400 -0.322 0.000 2.092 73 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 73 D C 0.831 176.966 176.300 -0.275 0.000 0.994 73 D CA 1.439 55.253 54.000 -0.309 0.000 0.828 73 D CB -0.369 40.368 40.800 -0.105 0.000 0.963 73 D HN 0.280 nan 8.370 nan 0.000 0.450 81 K N 0.000 120.369 120.400 -0.052 0.000 0.000 81 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 81 K CA 0.000 56.261 56.287 -0.044 0.000 0.000 81 K CB 0.000 32.472 32.500 -0.046 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000