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 1knt_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDIcKLPKDE GTcRDFILKW YYDPNTKScA RFWYGGcGGN ENKFGSQKEc DATA SEQUENCE EKVcA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.024 0.000 1.109 2 T CA 0.000 62.104 62.100 0.006 0.000 1.349 2 T CB 0.000 68.877 68.868 0.016 0.000 0.612 3 D N 1.368 121.785 120.400 0.028 0.000 2.265 3 D HA -0.121 4.520 4.640 0.002 0.000 0.208 3 D C 1.762 178.094 176.300 0.053 0.000 0.977 3 D CA 1.005 55.028 54.000 0.039 0.000 0.871 3 D CB 0.060 40.877 40.800 0.029 0.000 0.925 3 D HN 0.460 nan 8.370 nan 0.000 0.485 4 I N 0.610 121.211 120.570 0.051 0.000 2.194 4 I HA -0.287 3.885 4.170 0.002 0.000 0.246 4 I C 2.249 178.436 176.117 0.118 0.000 1.093 4 I CA 0.730 62.069 61.300 0.064 0.000 1.355 4 I CB -1.463 36.572 38.000 0.059 0.000 1.046 4 I HN 0.292 nan 8.210 nan 0.000 0.413 5 c N 0.416 119.094 118.600 0.130 0.000 2.449 5 c HA -0.078 4.494 4.570 0.002 0.000 0.283 5 c C 2.290 176.551 174.090 0.286 0.000 1.453 5 c CA 0.364 56.814 56.329 0.202 0.000 1.779 5 c CB -1.186 41.322 42.510 -0.002 0.000 1.779 5 c HN 0.435 nan 8.230 nan 0.000 0.546 6 K N 0.110 120.619 120.400 0.182 0.000 2.358 6 K HA 0.240 4.561 4.320 0.002 0.000 0.197 6 K C 0.185 176.854 176.600 0.114 0.000 1.025 6 K CA -0.092 56.292 56.287 0.163 0.000 1.104 6 K CB 0.161 32.730 32.500 0.115 0.000 0.855 6 K HN 0.457 nan 8.250 nan 0.000 0.531 7 L N 3.704 124.988 121.223 0.102 0.000 2.461 7 L HA 0.082 4.424 4.340 0.002 0.000 0.272 7 L C -1.862 175.030 176.870 0.036 0.000 1.197 7 L CA -1.618 53.253 54.840 0.051 0.000 0.836 7 L CB -0.014 42.064 42.059 0.031 0.000 1.105 7 L HN -0.045 nan 8.230 nan 0.000 0.477 8 P HA 0.037 nan 4.420 nan 0.000 0.274 8 P C -1.044 176.126 177.300 -0.217 0.000 1.237 8 P CA -0.655 62.400 63.100 -0.076 0.000 0.793 8 P CB 0.695 32.351 31.700 -0.072 0.000 0.977 9 K N 1.589 121.721 120.400 -0.445 0.000 2.484 9 K HA -0.037 4.285 4.320 0.002 0.000 0.280 9 K C -0.478 175.785 176.600 -0.561 0.000 1.013 9 K CA 0.430 56.173 56.287 -0.907 0.000 1.029 9 K CB -0.115 31.517 32.500 -1.447 0.000 0.902 9 K HN 0.335 nan 8.250 nan 0.000 0.481 10 D N 4.287 124.366 120.400 -0.536 0.000 2.421 10 D HA 0.114 4.755 4.640 0.002 0.000 0.254 10 D C -0.072 176.274 176.300 0.078 0.000 1.238 10 D CA -0.338 53.558 54.000 -0.173 0.000 0.919 10 D CB 1.174 41.926 40.800 -0.079 0.000 1.152 10 D HN 0.623 nan 8.370 nan 0.000 0.552 11 E N 1.779 122.082 120.200 0.171 0.000 2.409 11 E HA 0.126 4.478 4.350 0.002 0.000 0.198 11 E C 1.362 178.238 176.600 0.461 0.000 1.024 11 E CA 0.468 57.146 56.400 0.464 0.000 0.861 11 E CB 0.087 29.996 29.700 0.349 0.000 0.788 11 E HN 0.744 nan 8.360 nan 0.000 0.521 12 G N 0.464 109.457 108.800 0.321 0.000 2.575 12 G HA2 -0.336 3.626 3.960 0.002 0.000 0.267 12 G HA3 -0.336 3.626 3.960 0.002 0.000 0.267 12 G C 0.126 175.081 174.900 0.091 0.000 1.264 12 G CA 0.212 45.457 45.100 0.241 0.000 0.935 12 G HN 0.313 nan 8.290 nan 0.000 0.568 13 T N -2.893 111.643 114.554 -0.030 0.000 2.654 13 T HA 0.575 4.926 4.350 0.002 0.000 0.289 13 T C 0.087 174.647 174.700 -0.233 0.000 1.062 13 T CA 1.223 63.276 62.100 -0.078 0.000 1.041 13 T CB 0.631 69.481 68.868 -0.030 0.000 1.417 13 T HN 2.447 nan 8.240 nan 0.000 0.510 14 c N 0.368 118.838 118.600 -0.215 0.000 0.168 14 c HA 0.007 4.579 4.570 0.002 0.000 0.017 14 c C 0.485 174.268 174.090 -0.512 0.000 0.171 14 c CA -0.579 55.577 56.329 -0.288 0.000 0.499 14 c CB -0.657 41.679 42.510 -0.289 0.000 3.212 14 c HN 0.993 nan 8.230 nan 0.000 1.118 15 R N 0.207 120.411 120.500 -0.494 0.000 2.629 15 R HA 0.176 4.517 4.340 0.002 0.000 0.386 15 R C -0.742 175.203 176.300 -0.592 0.000 1.071 15 R CA -0.060 55.633 56.100 -0.678 0.000 1.104 15 R CB -0.046 30.168 30.300 -0.143 0.000 1.370 15 R HN 0.664 nan 8.270 nan 0.000 0.574 16 D N 1.268 121.344 120.400 -0.541 0.000 2.896 16 D HA 0.109 4.750 4.640 0.002 0.000 0.240 16 D C -0.259 175.887 176.300 -0.257 0.000 1.193 16 D CA -0.105 53.724 54.000 -0.285 0.000 0.983 16 D CB -0.540 40.143 40.800 -0.195 0.000 1.074 16 D HN -0.071 nan 8.370 nan 0.000 0.496 17 F N 1.267 121.215 119.950 -0.003 0.000 2.608 17 F HA 0.126 4.652 4.527 -0.002 0.000 0.380 17 F C 0.937 176.887 175.800 0.250 0.000 1.083 17 F CA -0.002 58.067 58.000 0.114 0.000 1.266 17 F CB 0.362 39.398 39.000 0.060 0.000 1.076 17 F HN 0.105 nan 8.300 nan 0.000 0.574 18 I N 4.570 125.401 120.570 0.434 0.000 2.656 18 I HA 0.335 4.506 4.170 0.002 0.000 0.292 18 I C -1.376 174.728 176.117 -0.021 0.000 1.144 18 I CA -0.809 60.628 61.300 0.227 0.000 1.038 18 I CB 1.410 39.485 38.000 0.125 0.000 1.244 18 I HN 0.379 nan 8.210 nan 0.000 0.420 19 L N 7.784 128.787 121.223 -0.366 0.000 2.418 19 L HA 0.300 4.642 4.340 0.002 0.000 0.274 19 L C -0.119 176.459 176.870 -0.487 0.000 1.135 19 L CA 0.095 54.480 54.840 -0.759 0.000 0.870 19 L CB 0.170 41.709 42.059 -0.867 0.000 1.154 19 L HN 0.550 nan 8.230 nan 0.000 0.462 20 K N 2.774 122.781 120.400 -0.654 0.000 2.349 20 K HA 0.507 4.829 4.320 0.002 0.000 0.243 20 K C -1.415 174.973 176.600 -0.353 0.000 1.058 20 K CA -0.677 55.359 56.287 -0.419 0.000 0.871 20 K CB 1.930 34.078 32.500 -0.587 0.000 1.337 20 K HN 0.288 nan 8.250 nan 0.000 0.469 21 W N 0.917 122.320 121.300 0.172 0.000 2.736 21 W HA 0.398 5.059 4.660 0.001 0.000 0.335 21 W C -0.465 176.450 176.519 0.660 0.000 1.059 21 W CA -0.476 57.087 57.345 0.364 0.000 1.226 21 W CB 0.991 30.572 29.460 0.202 0.000 1.416 21 W HN 0.468 nan 8.180 nan 0.000 0.505 22 Y N 0.399 121.092 120.300 0.655 0.000 2.576 22 Y HA 0.654 5.216 4.550 0.019 0.000 0.346 22 Y C -1.613 174.520 175.900 0.388 0.000 1.018 22 Y CA -2.683 55.707 58.100 0.483 0.000 1.050 22 Y CB 0.742 39.260 38.460 0.096 0.000 1.280 22 Y HN 0.450 nan 8.280 nan 0.000 0.474 23 Y N 2.606 122.992 120.300 0.144 0.000 2.313 23 Y HA 0.381 4.930 4.550 -0.002 0.000 0.332 23 Y C -0.661 175.205 175.900 -0.057 0.000 1.071 23 Y CA -0.647 57.434 58.100 -0.032 0.000 1.169 23 Y CB 0.870 39.369 38.460 0.064 0.000 1.192 23 Y HN 0.801 nan 8.280 nan 0.000 0.487 24 D N 8.726 128.648 120.400 -0.796 0.000 2.427 24 D HA 0.252 4.894 4.640 0.002 0.000 0.226 24 D C -1.997 173.877 176.300 -0.710 0.000 1.076 24 D CA -2.556 51.149 54.000 -0.493 0.000 0.849 24 D CB 1.833 42.417 40.800 -0.360 0.000 1.052 24 D HN 0.364 nan 8.370 nan 0.000 0.515 25 P HA -0.077 nan 4.420 nan 0.000 0.226 25 P C 0.652 177.886 177.300 -0.111 0.000 1.153 25 P CA 0.479 63.477 63.100 -0.169 0.000 0.777 25 P CB 0.639 32.391 31.700 0.086 0.000 0.794 26 N N -0.108 118.528 118.700 -0.107 0.000 2.300 26 N HA -0.056 4.685 4.740 0.002 0.000 0.179 26 N C 1.693 177.157 175.510 -0.076 0.000 1.016 26 N CA 1.911 54.925 53.050 -0.060 0.000 0.876 26 N CB -0.796 37.671 38.487 -0.033 0.000 0.979 26 N HN 0.326 nan 8.380 nan 0.000 0.432 27 T N -2.669 111.805 114.554 -0.132 0.000 3.040 27 T HA 0.251 4.602 4.350 0.002 0.000 0.250 27 T C 0.501 175.122 174.700 -0.131 0.000 1.058 27 T CA -0.183 61.850 62.100 -0.112 0.000 0.988 27 T CB 0.316 69.117 68.868 -0.111 0.000 0.993 27 T HN -0.086 nan 8.240 nan 0.000 0.519 28 K N 1.331 121.600 120.400 -0.217 0.000 3.096 28 K HA -0.148 4.174 4.320 0.002 0.000 0.266 28 K C -0.221 176.323 176.600 -0.093 0.000 1.043 28 K CA 0.721 56.929 56.287 -0.131 0.000 0.758 28 K CB -2.014 30.508 32.500 0.036 0.000 1.260 28 K HN 0.831 nan 8.250 nan 0.000 0.481 29 S N -2.459 113.053 115.700 -0.313 0.000 2.625 29 S HA 0.686 5.158 4.470 0.002 0.000 0.271 29 S C -0.186 174.279 174.600 -0.225 0.000 1.161 29 S CA -1.064 57.060 58.200 -0.126 0.000 0.820 29 S CB 1.718 64.875 63.200 -0.071 0.000 1.137 29 S HN 0.158 nan 8.310 nan 0.000 0.470 30 c N 1.505 120.082 118.600 -0.038 0.000 2.405 30 c HA 0.984 5.555 4.570 0.002 0.000 0.365 30 c C 0.837 174.990 174.090 0.105 0.000 1.233 30 c CA 0.146 56.479 56.329 0.006 0.000 2.230 30 c CB 0.281 42.859 42.510 0.114 0.000 2.443 30 c HN 1.134 nan 8.230 nan 0.000 0.556 31 A N 2.520 125.324 122.820 -0.027 0.000 2.527 31 A HA 0.803 5.124 4.320 0.002 0.000 0.293 31 A C -0.677 176.893 177.584 -0.024 0.000 1.117 31 A CA -0.700 51.341 52.037 0.006 0.000 0.723 31 A CB 0.965 19.869 19.000 -0.159 0.000 1.313 31 A HN 0.867 nan 8.150 nan 0.000 0.411 32 R N -0.413 119.867 120.500 -0.367 0.000 2.490 32 R HA 0.618 4.959 4.340 0.002 0.000 0.278 32 R C -1.130 175.162 176.300 -0.014 0.000 1.069 32 R CA 0.104 55.838 56.100 -0.610 0.000 1.080 32 R CB 0.751 30.493 30.300 -0.930 0.000 1.030 32 R HN 0.725 nan 8.270 nan 0.000 0.491 33 F N -1.000 118.787 119.950 -0.272 0.000 2.678 33 F HA 0.421 4.954 4.527 0.010 0.000 0.308 33 F C -1.992 173.713 175.800 -0.158 0.000 1.118 33 F CA -1.754 56.182 58.000 -0.106 0.000 0.959 33 F CB 0.708 39.722 39.000 0.023 0.000 1.305 33 F HN 0.399 nan 8.300 nan 0.000 0.443 34 W N 3.129 124.466 121.300 0.063 0.000 2.331 34 W HA 0.454 5.111 4.660 -0.005 0.000 0.306 34 W C -1.112 175.520 176.519 0.187 0.000 1.162 34 W CA -0.443 56.923 57.345 0.034 0.000 1.232 34 W CB 0.960 30.463 29.460 0.072 0.000 1.235 34 W HN 0.545 nan 8.180 nan 0.000 0.479 35 Y N 2.560 122.932 120.300 0.120 0.000 2.341 35 Y HA 0.484 5.026 4.550 -0.013 0.000 0.337 35 Y C 1.012 177.001 175.900 0.149 0.000 1.014 35 Y CA -1.033 57.142 58.100 0.125 0.000 1.111 35 Y CB 1.638 40.032 38.460 -0.109 0.000 1.194 35 Y HN 0.544 nan 8.280 nan 0.000 0.462 36 G N 2.095 110.628 108.800 -0.445 0.000 2.511 36 G HA2 0.280 4.241 3.960 0.002 0.000 0.217 36 G HA3 0.280 4.241 3.960 0.002 0.000 0.217 36 G C 1.011 175.367 174.900 -0.906 0.000 1.133 36 G CA 0.484 45.075 45.100 -0.849 0.000 0.792 36 G HN 1.584 nan 8.290 nan 0.000 0.539 37 G N -2.192 105.822 108.800 -1.310 0.000 2.255 37 G HA2 -0.199 3.763 3.960 0.002 0.000 0.196 37 G HA3 -0.199 3.763 3.960 0.002 0.000 0.196 37 G C 0.083 174.689 174.900 -0.491 0.000 0.998 37 G CA 0.063 44.687 45.100 -0.793 0.000 0.656 37 G HN 0.699 nan 8.290 nan 0.000 0.490 38 c N -0.418 117.897 118.600 -0.475 0.000 2.994 38 c HA 0.788 5.360 4.570 0.002 0.000 0.304 38 c C 1.506 175.639 174.090 0.071 0.000 1.273 38 c CA 0.208 56.479 56.329 -0.097 0.000 1.537 38 c CB 1.109 43.560 42.510 -0.098 0.000 2.001 38 c HN 2.111 nan 8.230 nan 0.000 0.471 39 G N 1.231 110.111 108.800 0.132 0.000 2.283 39 G HA2 -0.000 3.961 3.960 0.002 0.000 0.280 39 G HA3 -0.000 3.961 3.960 0.002 0.000 0.280 39 G C 0.382 175.407 174.900 0.209 0.000 1.029 39 G CA 0.577 45.757 45.100 0.134 0.000 0.840 39 G HN 1.375 nan 8.290 nan 0.000 0.505 40 G N -0.246 108.746 108.800 0.320 0.000 2.510 40 G HA2 0.674 4.635 3.960 0.002 0.000 0.280 40 G HA3 0.674 4.635 3.960 0.002 0.000 0.280 40 G C 0.179 175.086 174.900 0.011 0.000 1.386 40 G CA 0.130 45.327 45.100 0.160 0.000 1.047 40 G HN 1.103 nan 8.290 nan 0.000 0.527 41 N N -2.731 115.927 118.700 -0.070 0.000 3.091 41 N HA 0.266 5.007 4.740 0.002 0.000 0.329 41 N C 0.415 175.860 175.510 -0.108 0.000 1.430 41 N CA -0.758 52.253 53.050 -0.065 0.000 0.755 41 N CB 0.916 39.374 38.487 -0.047 0.000 1.626 41 N HN 0.304 nan 8.380 nan 0.000 0.614 42 E N -1.083 119.063 120.200 -0.091 0.000 2.435 42 E HA -0.067 4.285 4.350 0.002 0.000 0.195 42 E C -0.210 176.273 176.600 -0.195 0.000 1.029 42 E CA 0.350 56.667 56.400 -0.137 0.000 0.865 42 E CB -0.362 29.286 29.700 -0.088 0.000 0.833 42 E HN 0.507 nan 8.360 nan 0.000 0.510 43 N N 2.135 120.785 118.700 -0.084 0.000 3.050 43 N HA -0.013 4.728 4.740 0.002 0.000 0.289 43 N C -1.012 174.524 175.510 0.043 0.000 1.209 43 N CA 0.283 53.353 53.050 0.035 0.000 1.154 43 N CB -0.445 38.139 38.487 0.161 0.000 1.444 43 N HN -0.034 nan 8.380 nan 0.000 0.529 44 K N 2.119 122.346 120.400 -0.288 0.000 2.589 44 K HA 0.275 4.597 4.320 0.002 0.000 0.253 44 K C -1.766 174.570 176.600 -0.440 0.000 0.974 44 K CA -0.491 55.760 56.287 -0.060 0.000 0.835 44 K CB 0.508 32.967 32.500 -0.069 0.000 1.272 44 K HN -0.041 nan 8.250 nan 0.000 0.444 45 F N 0.892 120.975 119.950 0.222 0.000 2.593 45 F HA 0.429 4.960 4.527 0.007 0.000 0.320 45 F C 1.325 177.240 175.800 0.191 0.000 1.060 45 F CA -0.746 57.353 58.000 0.164 0.000 0.940 45 F CB 2.254 41.344 39.000 0.150 0.000 1.268 45 F HN 0.662 nan 8.300 nan 0.000 0.475 46 G N -0.222 108.763 108.800 0.308 0.000 2.623 46 G HA2 0.232 4.193 3.960 0.002 0.000 0.214 46 G HA3 0.232 4.193 3.960 0.002 0.000 0.214 46 G C -0.037 175.027 174.900 0.273 0.000 1.138 46 G CA 0.709 45.951 45.100 0.236 0.000 0.794 46 G HN 0.591 nan 8.290 nan 0.000 0.535 47 S N -2.068 113.732 115.700 0.167 0.000 2.579 47 S HA 0.387 4.858 4.470 0.002 0.000 0.272 47 S C 0.472 174.657 174.600 -0.691 0.000 1.141 47 S CA -0.450 57.657 58.200 -0.156 0.000 0.843 47 S CB 2.016 65.144 63.200 -0.120 0.000 1.122 47 S HN 0.059 nan 8.310 nan 0.000 0.468 48 Q N 0.953 119.896 119.800 -1.429 0.000 2.119 48 Q HA -0.127 4.214 4.340 0.002 0.000 0.201 48 Q C 1.891 177.483 176.000 -0.680 0.000 0.972 48 Q CA 1.768 56.664 55.803 -1.511 0.000 0.847 48 Q CB -0.226 27.406 28.738 -1.844 0.000 0.903 48 Q HN 0.793 nan 8.270 nan 0.000 0.433 49 K N 0.356 120.465 120.400 -0.484 0.000 2.063 49 K HA -0.251 4.070 4.320 0.002 0.000 0.208 49 K C 1.910 178.347 176.600 -0.272 0.000 1.048 49 K CA 1.789 57.894 56.287 -0.304 0.000 0.928 49 K CB -0.089 32.285 32.500 -0.211 0.000 0.713 49 K HN 0.089 nan 8.250 nan 0.000 0.442 50 E N 0.296 120.347 120.200 -0.248 0.000 2.072 50 E HA -0.177 4.174 4.350 0.002 0.000 0.191 50 E C 1.955 178.275 176.600 -0.467 0.000 0.985 50 E CA 1.387 57.663 56.400 -0.208 0.000 0.801 50 E CB -0.613 29.071 29.700 -0.027 0.000 0.750 50 E HN 0.452 nan 8.360 nan 0.000 0.452 51 c N 0.837 119.047 118.600 -0.651 0.000 2.413 51 c HA -0.095 4.476 4.570 0.002 0.000 0.276 51 c C 2.366 176.062 174.090 -0.657 0.000 1.248 51 c CA 1.207 56.855 56.329 -1.135 0.000 1.742 51 c CB -0.916 41.274 42.510 -0.534 0.000 2.017 51 c HN 0.433 nan 8.230 nan 0.000 0.481 52 E N 0.690 120.650 120.200 -0.401 0.000 2.072 52 E HA -0.158 4.194 4.350 0.002 0.000 0.191 52 E C 2.229 178.676 176.600 -0.255 0.000 0.985 52 E CA 1.097 57.341 56.400 -0.260 0.000 0.801 52 E CB -0.397 29.180 29.700 -0.205 0.000 0.750 52 E HN 0.695 nan 8.360 nan 0.000 0.452 53 K N 0.415 120.663 120.400 -0.253 0.000 2.026 53 K HA -0.098 4.223 4.320 0.002 0.000 0.208 53 K C 2.240 178.720 176.600 -0.200 0.000 1.048 53 K CA 1.286 57.459 56.287 -0.190 0.000 0.929 53 K CB -0.093 32.316 32.500 -0.152 0.000 0.713 53 K HN -0.044 nan 8.250 nan 0.000 0.439 54 V N 0.177 119.932 119.914 -0.264 0.000 2.453 54 V HA -0.223 3.898 4.120 0.002 0.000 0.247 54 V C 2.012 177.954 176.094 -0.254 0.000 1.048 54 V CA 1.390 63.570 62.300 -0.200 0.000 1.049 54 V CB -0.058 31.686 31.823 -0.131 0.000 0.672 54 V HN 0.421 nan 8.190 nan 0.000 0.457 55 c N -1.279 117.068 118.600 -0.422 0.000 3.123 55 c HA 0.624 5.195 4.570 0.002 0.000 0.399 55 c C 1.640 175.273 174.090 -0.761 0.000 1.320 55 c CA -0.484 55.451 56.329 -0.657 0.000 1.949 55 c CB -0.415 41.503 42.510 -0.986 0.000 2.692 55 c HN 0.518 nan 8.230 nan 0.000 0.623 56 A N 0.000 122.554 122.820 -0.444 0.000 2.254 56 A HA 0.000 4.321 4.320 0.002 0.000 0.244 56 A CA 0.000 51.930 52.037 -0.179 0.000 0.836 56 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 56 A HN 0.000 nan 8.150 nan 0.000 0.486