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 2knx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEGKTcGPS SFScPGTHVc VPERWLcDGD KDcADGADES IAAGcLYNST 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 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 S N 1.446 117.163 115.700 0.028 0.000 3.681 2 S HA -0.130 4.367 4.470 0.045 0.000 0.473 2 S C -1.195 173.413 174.600 0.013 0.000 0.830 2 S CA 0.005 58.224 58.200 0.031 0.000 1.355 2 S CB 0.198 63.418 63.200 0.033 0.000 0.892 2 S HN -0.044 8.284 8.310 0.031 0.000 0.649 3 E N 1.779 121.988 120.200 0.015 0.000 2.259 3 E HA -0.052 4.298 4.350 -0.000 0.000 0.281 3 E C 1.045 177.646 176.600 0.000 0.000 1.037 3 E CA 0.099 56.502 56.400 0.006 0.000 0.854 3 E CB 0.126 29.831 29.700 0.009 0.000 1.051 3 E HN -0.020 8.353 8.360 0.023 0.000 0.409 4 G N 6.536 115.328 108.800 -0.013 0.000 2.258 4 G HA2 -0.360 3.581 3.960 -0.031 0.000 0.274 4 G HA3 -0.360 3.592 3.960 -0.013 0.000 0.274 4 G C 0.142 175.018 174.900 -0.039 0.000 1.021 4 G CA 1.016 46.102 45.100 -0.023 0.000 0.798 4 G HN 0.460 8.741 8.290 -0.015 0.000 0.507 5 K N -1.620 118.749 120.400 -0.052 0.000 2.019 5 K HA -0.059 4.223 4.320 -0.064 0.000 0.209 5 K C 0.137 176.603 176.600 -0.223 0.000 1.032 5 K CA 0.571 56.801 56.287 -0.095 0.000 0.947 5 K CB 0.216 32.690 32.500 -0.044 0.000 0.757 5 K HN -0.493 7.705 8.250 -0.040 0.028 0.444 6 T N -2.440 111.986 114.554 -0.214 0.000 2.867 6 T HA -0.185 3.921 4.350 -0.406 0.000 0.297 6 T C 0.371 174.960 174.700 -0.186 0.000 0.989 6 T CA 1.073 63.019 62.100 -0.257 0.000 1.159 6 T CB -0.548 68.215 68.868 -0.175 0.000 0.928 6 T HN -0.067 8.085 8.240 -0.147 0.000 0.538 7 c N 1.874 120.352 118.600 -0.204 0.000 3.442 7 c HA -0.376 4.122 4.570 -0.120 0.000 0.288 7 c C 0.507 174.540 174.090 -0.094 0.000 1.238 7 c CA 0.683 56.937 56.329 -0.125 0.000 2.320 7 c CB -2.899 39.559 42.510 -0.088 0.000 1.459 7 c HN 0.444 8.507 8.230 -0.280 0.000 0.544 8 G N 0.968 109.709 108.800 -0.098 0.000 2.468 8 G HA2 0.132 4.059 3.960 -0.055 0.000 0.264 8 G HA3 0.132 4.060 3.960 -0.054 0.000 0.264 8 G C -0.853 174.029 174.900 -0.029 0.000 1.460 8 G CA -0.669 44.396 45.100 -0.058 0.000 1.060 8 G HN -0.003 8.206 8.290 -0.133 0.000 0.543 9 P HA -0.165 4.251 4.420 -0.007 0.000 0.215 9 P C -0.186 177.116 177.300 0.003 0.000 1.153 9 P CA 1.518 64.615 63.100 -0.004 0.000 0.853 9 P CB -0.014 31.686 31.700 0.000 0.000 0.788 10 S N -0.702 115.005 115.700 0.011 0.000 2.514 10 S HA 0.242 4.730 4.470 0.029 0.000 0.179 10 S C -0.997 173.632 174.600 0.048 0.000 1.409 10 S CA -1.629 56.589 58.200 0.029 0.000 1.138 10 S CB -0.137 63.080 63.200 0.028 0.000 1.217 10 S HN -0.302 8.004 8.310 0.008 0.009 0.493 11 S N 2.959 118.678 115.700 0.032 0.000 2.474 11 S HA 0.011 4.638 4.470 0.027 -0.141 0.276 11 S C -0.682 173.977 174.600 0.098 0.000 1.227 11 S CA 0.018 58.236 58.200 0.031 0.000 1.050 11 S CB 0.597 63.781 63.200 -0.027 0.000 0.939 11 S HN -0.350 7.970 8.310 0.016 0.000 0.490 12 F N 7.415 127.355 119.950 -0.018 0.000 2.399 12 F HA 0.202 4.729 4.527 -0.000 0.000 0.334 12 F C -1.602 174.196 175.800 -0.003 0.000 1.097 12 F CA -1.195 56.805 58.000 -0.001 0.000 1.076 12 F CB 3.190 42.201 39.000 0.018 0.000 1.162 12 F HN 0.707 9.015 8.300 0.220 0.124 0.495 13 S N 5.804 120.897 115.700 -1.012 0.000 2.462 13 S HA 0.119 4.527 4.470 -0.483 -0.228 0.294 13 S C -0.324 173.596 174.600 -1.134 0.000 1.144 13 S CA -1.447 56.282 58.200 -0.785 0.000 1.088 13 S CB 1.167 64.128 63.200 -0.399 0.000 1.009 13 S HN -0.009 7.706 8.310 -0.993 0.000 0.484 14 c N 7.722 125.989 118.600 -0.556 0.000 2.632 14 c HA 0.302 4.720 4.570 -0.254 0.000 0.415 14 c C -1.411 172.574 174.090 -0.176 0.000 1.332 14 c CA -3.304 52.857 56.329 -0.280 0.000 1.874 14 c CB 0.110 42.565 42.510 -0.092 0.000 2.596 14 c HN 0.653 8.548 8.230 -0.374 0.110 0.590 15 P HA -0.107 4.289 4.420 -0.041 0.000 0.270 15 P C -0.069 177.223 177.300 -0.012 0.000 1.223 15 P CA 0.886 63.974 63.100 -0.021 0.000 0.785 15 P CB 0.950 32.676 31.700 0.044 0.000 0.923 16 G N -1.800 106.998 108.800 -0.003 0.000 2.203 16 G HA2 -0.292 3.673 3.960 0.009 0.000 0.263 16 G HA3 -0.292 3.673 3.960 0.008 0.000 0.263 16 G C -1.109 173.791 174.900 -0.000 0.000 1.012 16 G CA 0.520 45.622 45.100 0.004 0.000 0.749 16 G HN 0.536 8.826 8.290 -0.001 0.000 0.512 17 T N -1.621 112.927 114.554 -0.010 0.000 2.717 17 T HA -0.029 4.347 4.350 0.043 0.000 0.315 17 T C -1.645 173.049 174.700 -0.012 0.000 1.746 17 T CA -0.899 61.194 62.100 -0.012 0.000 1.001 17 T CB 1.106 69.931 68.868 -0.071 0.000 1.673 17 T HN -0.615 7.570 8.240 -0.020 0.044 0.498 18 H N 1.630 120.663 119.070 -0.062 0.000 2.421 18 H HA 0.298 4.794 4.556 -0.100 0.000 0.241 18 H C -1.208 174.071 175.328 -0.081 0.000 1.428 18 H CA -1.675 54.327 56.048 -0.077 0.000 1.136 18 H CB -1.303 28.424 29.762 -0.059 0.000 1.612 18 H HN 0.147 8.348 8.280 -0.132 0.000 0.537 19 V N 0.965 120.742 119.914 -0.229 0.000 2.384 19 V HA 0.354 4.338 4.120 -0.226 0.000 0.287 19 V C -1.820 174.177 176.094 -0.162 0.000 1.020 19 V CA -1.956 60.219 62.300 -0.208 0.000 0.850 19 V CB 1.931 33.649 31.823 -0.174 0.000 0.987 19 V HN -0.753 7.270 8.190 -0.188 0.055 0.436 20 c N 7.278 125.799 118.600 -0.131 0.000 2.422 20 c HA 0.777 5.447 4.570 -0.157 -0.194 0.364 20 c C -1.012 173.015 174.090 -0.105 0.000 1.251 20 c CA -3.129 53.125 56.329 -0.125 0.000 2.441 20 c CB 1.080 43.528 42.510 -0.104 0.000 2.393 20 c HN 0.513 8.672 8.230 -0.118 0.000 0.606 21 V N 1.476 121.356 119.914 -0.055 0.000 2.671 21 V HA 0.479 4.486 4.120 -0.189 0.000 0.292 21 V C -3.238 172.859 176.094 0.006 0.000 1.115 21 V CA -2.588 59.699 62.300 -0.022 0.000 0.918 21 V CB 2.656 34.589 31.823 0.183 0.000 1.036 21 V HN 0.288 8.533 8.190 -0.032 -0.074 0.445 22 P HA -0.002 4.392 4.420 -0.044 0.000 0.265 22 P C 0.176 177.528 177.300 0.086 0.000 1.187 22 P CA 0.027 63.079 63.100 -0.081 0.000 0.766 22 P CB 0.435 31.996 31.700 -0.231 0.000 0.820 23 E N 4.348 124.601 120.200 0.088 0.000 2.187 23 E HA -0.453 3.960 4.350 0.105 0.000 0.199 23 E C 1.334 178.027 176.600 0.153 0.000 1.004 23 E CA 3.162 59.624 56.400 0.104 0.000 0.813 23 E CB -0.310 29.426 29.700 0.059 0.000 0.736 23 E HN -0.013 8.381 8.360 0.056 0.000 0.468 24 R N -2.366 118.251 120.500 0.195 0.000 2.120 24 R HA -0.188 4.257 4.340 0.176 0.000 0.234 24 R C 1.251 177.773 176.300 0.370 0.000 1.123 24 R CA 1.937 58.195 56.100 0.263 0.000 0.975 24 R CB -0.637 29.845 30.300 0.303 0.000 0.866 24 R HN 0.062 8.397 8.270 0.155 0.028 0.446 25 W N -4.509 116.816 121.300 0.040 0.000 2.863 25 W HA 0.041 4.876 4.660 0.033 -0.155 0.258 25 W C -0.415 176.131 176.519 0.046 0.000 1.298 25 W CA -0.520 56.851 57.345 0.042 0.000 1.451 25 W CB 0.151 29.640 29.460 0.048 0.000 1.107 25 W HN 0.066 8.397 8.180 0.513 0.158 0.641 26 L N -0.383 120.998 121.223 0.263 0.000 2.615 26 L HA -0.230 4.204 4.340 0.157 0.000 0.271 26 L C -0.500 176.428 176.870 0.096 0.000 1.183 26 L CA 1.609 56.535 54.840 0.144 0.000 0.933 26 L CB -0.829 41.271 42.059 0.068 0.000 1.199 26 L HN -0.541 7.683 8.230 0.269 0.167 0.487 27 c N -0.750 117.890 118.600 0.066 0.000 4.056 27 c HA -0.264 4.320 4.570 0.023 0.000 0.302 27 c C -0.150 173.955 174.090 0.024 0.000 1.356 27 c CA -0.293 56.056 56.329 0.034 0.000 2.074 27 c CB -3.316 39.210 42.510 0.027 0.000 1.328 27 c HN 0.220 8.406 8.230 0.074 0.088 0.684 28 D N -0.260 120.151 120.400 0.018 0.000 2.389 28 D HA -0.044 4.586 4.640 -0.017 0.000 0.206 28 D C 0.922 177.188 176.300 -0.056 0.000 1.055 28 D CA -0.116 53.869 54.000 -0.026 0.000 0.856 28 D CB 1.218 41.978 40.800 -0.067 0.000 0.957 28 D HN -0.331 8.151 8.370 0.038 -0.089 0.509 29 G N -0.103 108.673 108.800 -0.040 0.000 2.352 29 G HA2 -0.307 3.712 3.960 -0.033 0.000 0.204 29 G HA3 -0.307 3.618 3.960 -0.059 0.000 0.204 29 G C -1.276 173.596 174.900 -0.047 0.000 1.004 29 G CA -0.239 44.833 45.100 -0.046 0.000 0.648 29 G HN -0.048 8.551 8.290 -0.016 -0.319 0.491 30 D N 3.063 123.423 120.400 -0.067 0.000 2.441 30 D HA 0.101 4.711 4.640 -0.050 0.000 0.221 30 D C -0.709 175.598 176.300 0.012 0.000 1.156 30 D CA -1.210 52.755 54.000 -0.059 0.000 0.896 30 D CB 0.418 41.128 40.800 -0.150 0.000 1.028 30 D HN -0.385 8.075 8.370 -0.088 -0.143 0.509 31 K N 5.821 126.235 120.400 0.023 0.000 2.046 31 K HA -0.238 4.122 4.320 0.067 0.000 0.248 31 K C -0.145 176.502 176.600 0.078 0.000 1.123 31 K CA 1.248 57.567 56.287 0.053 0.000 1.145 31 K CB -1.076 31.446 32.500 0.037 0.000 1.028 31 K HN 0.094 8.347 8.250 0.006 0.000 0.354 32 D N 0.499 120.976 120.400 0.128 0.000 2.194 32 D HA -0.061 4.665 4.640 0.143 0.000 0.204 32 D C 0.122 176.486 176.300 0.106 0.000 0.964 32 D CA 1.988 56.081 54.000 0.156 0.000 0.846 32 D CB 0.550 41.508 40.800 0.264 0.000 0.962 32 D HN -0.114 8.544 8.370 0.146 -0.201 0.490 33 c N -0.087 118.579 118.600 0.111 0.000 2.536 33 c HA 0.101 4.700 4.570 0.049 0.000 0.396 33 c C 1.746 175.869 174.090 0.055 0.000 1.279 33 c CA -1.536 54.842 56.329 0.081 0.000 2.148 33 c CB 1.116 43.704 42.510 0.130 0.000 2.584 33 c HN -0.364 8.273 8.230 0.135 -0.326 0.579 34 A N 7.204 130.042 122.820 0.029 0.000 1.958 34 A HA -0.298 4.033 4.320 0.019 0.000 0.221 34 A C 0.638 178.240 177.584 0.030 0.000 1.178 34 A CA 2.978 55.028 52.037 0.022 0.000 0.642 34 A CB -0.144 18.861 19.000 0.008 0.000 0.816 34 A HN 0.634 8.793 8.150 0.015 0.000 0.453 35 D N -4.850 115.575 120.400 0.042 0.000 2.593 35 D HA 0.079 4.739 4.640 0.033 0.000 0.241 35 D C 0.211 176.544 176.300 0.054 0.000 1.257 35 D CA -0.600 53.426 54.000 0.043 0.000 0.828 35 D CB 0.682 41.507 40.800 0.041 0.000 1.049 35 D HN -0.746 7.635 8.370 0.048 0.018 0.490 36 G N 0.002 108.840 108.800 0.063 0.000 2.321 36 G HA2 -0.412 3.595 3.960 0.078 0.000 0.287 36 G HA3 -0.412 3.578 3.960 0.051 0.000 0.287 36 G C 0.274 175.227 174.900 0.089 0.000 1.018 36 G CA 0.826 45.968 45.100 0.070 0.000 0.855 36 G HN 0.540 8.681 8.290 0.060 0.184 0.507 37 A N 0.474 123.372 122.820 0.130 0.000 1.883 37 A HA -0.310 4.082 4.320 0.120 0.000 0.217 37 A C 1.128 178.809 177.584 0.162 0.000 1.186 37 A CA 2.769 54.911 52.037 0.175 0.000 0.624 37 A CB -0.295 18.869 19.000 0.274 0.000 0.822 37 A HN -0.494 7.706 8.150 0.126 0.026 0.444 38 D N -4.598 115.950 120.400 0.247 0.000 2.221 38 D HA -0.286 4.298 4.640 -0.094 0.000 0.204 38 D C 0.911 177.224 176.300 0.022 0.000 0.982 38 D CA 2.402 56.480 54.000 0.130 0.000 0.857 38 D CB -1.148 39.816 40.800 0.274 0.000 0.934 38 D HN 0.517 9.065 8.370 0.296 0.000 0.475 39 E N -2.438 117.792 120.200 0.049 0.000 2.444 39 E HA 0.078 4.436 4.350 0.013 0.000 0.191 39 E C -0.552 176.050 176.600 0.003 0.000 1.041 39 E CA -0.258 56.154 56.400 0.021 0.000 0.883 39 E CB 0.252 29.968 29.700 0.027 0.000 1.024 39 E HN -0.415 7.837 8.360 0.079 0.155 0.470 40 S N -0.586 115.113 115.700 -0.002 0.000 2.745 40 S HA 0.283 4.749 4.470 -0.007 0.000 0.306 40 S C 0.154 174.738 174.600 -0.026 0.000 1.137 40 S CA -1.931 56.266 58.200 -0.004 0.000 0.900 40 S CB 2.296 65.507 63.200 0.018 0.000 1.176 40 S HN 0.175 8.271 8.310 -0.003 0.212 0.520 41 I N 2.072 122.635 120.570 -0.012 0.000 2.567 41 I HA -0.402 3.757 4.170 -0.018 0.000 0.257 41 I C 1.131 177.233 176.117 -0.025 0.000 1.184 41 I CA 1.529 62.820 61.300 -0.014 0.000 1.451 41 I CB -0.491 37.511 38.000 0.003 0.000 1.089 41 I HN 0.512 8.721 8.210 -0.002 0.000 0.441 42 A N -1.126 121.694 122.820 0.000 0.000 1.986 42 A HA -0.273 4.084 4.320 0.061 0.000 0.220 42 A C 0.751 178.327 177.584 -0.014 0.000 1.171 42 A CA 2.445 54.512 52.037 0.050 0.000 0.640 42 A CB -0.814 18.257 19.000 0.120 0.000 0.811 42 A HN -0.021 8.088 8.150 0.011 0.048 0.451 43 A N -4.673 117.978 122.820 -0.282 0.000 2.081 43 A HA -0.041 3.301 4.320 -1.630 0.000 0.214 43 A C 0.097 177.371 177.584 -0.517 0.000 1.158 43 A CA 0.009 51.461 52.037 -0.975 0.000 0.724 43 A CB 0.924 19.194 19.000 -1.218 0.000 0.826 43 A HN -0.404 7.606 8.150 -0.191 0.026 0.463 44 G N -3.936 104.730 108.800 -0.224 0.000 2.151 44 G HA2 -0.227 3.736 3.960 -0.060 0.000 0.156 44 G HA3 -0.227 3.656 3.960 -0.128 0.000 0.156 44 G C -0.618 174.258 174.900 -0.040 0.000 1.017 44 G CA -0.522 44.511 45.100 -0.111 0.000 0.686 44 G HN -0.569 7.449 8.290 -0.170 0.171 0.503 45 c N 1.909 120.506 118.600 -0.005 0.000 2.560 45 c HA 0.210 4.954 4.570 0.290 0.000 0.506 45 c C 0.403 174.576 174.090 0.137 0.000 1.116 45 c CA -0.176 56.235 56.329 0.138 0.000 1.425 45 c CB -2.774 39.780 42.510 0.073 0.000 1.543 45 c HN -0.178 8.018 8.230 -0.057 0.000 0.586 46 L N 0.590 121.918 121.223 0.175 0.000 2.102 46 L HA 0.022 4.397 4.340 0.058 0.000 0.202 46 L C 0.016 176.977 176.870 0.151 0.000 1.076 46 L CA 0.799 55.709 54.840 0.116 0.000 0.761 46 L CB 0.040 42.147 42.059 0.079 0.000 0.921 46 L HN -0.766 7.512 8.230 0.173 0.056 0.444 47 Y N -2.627 117.659 120.300 -0.023 0.000 2.804 47 Y HA -0.246 4.295 4.550 -0.015 0.000 0.338 47 Y C -0.340 175.550 175.900 -0.017 0.000 1.252 47 Y CA -0.928 57.162 58.100 -0.018 0.000 1.576 47 Y CB -0.594 37.856 38.460 -0.017 0.000 1.223 47 Y HN -0.535 8.064 8.280 0.531 0.000 0.536 48 N N 4.615 123.223 118.700 -0.153 0.000 3.192 48 N HA 0.010 4.515 4.740 -0.392 0.000 0.293 48 N C -0.790 174.648 175.510 -0.120 0.000 1.008 48 N CA 0.197 53.113 53.050 -0.225 0.000 1.375 48 N CB 0.995 39.390 38.487 -0.154 0.000 1.032 48 N HN 0.035 8.400 8.380 -0.026 0.000 1.227 49 S N 0.812 116.475 115.700 -0.063 0.000 3.394 49 S HA -0.180 4.274 4.470 -0.027 0.000 0.490 49 S C -0.570 174.003 174.600 -0.044 0.000 0.702 49 S CA 0.822 59.001 58.200 -0.037 0.000 1.358 49 S CB -0.179 63.012 63.200 -0.016 0.000 1.128 49 S HN -0.081 8.197 8.310 -0.053 0.000 0.775 50 T N 0.000 114.531 114.554 -0.039 0.000 0.000 50 T HA 0.000 4.331 4.350 -0.032 0.000 0.000 50 T CA 0.000 62.078 62.100 -0.037 0.000 0.000 50 T CB 0.000 68.852 68.868 -0.027 0.000 0.000 50 T HN 0.000 8.220 8.240 -0.034 0.000 0.000