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 1yva_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.399 4.350 0.082 0.000 0.228 1 T C 0.000 174.769 174.700 0.115 0.000 1.109 1 T CA 0.000 nan 62.100 nan 0.000 1.349 1 T CB 0.000 68.903 68.868 0.058 0.000 0.612 2 T N 2.533 117.184 114.554 0.162 0.000 2.817 2 T HA 0.174 4.683 4.350 0.266 0.000 0.293 2 T C -0.985 173.811 174.700 0.160 0.000 0.964 2 T CA 1.213 63.464 62.100 0.251 0.000 1.085 2 T CB 0.498 69.578 68.868 0.353 0.000 0.921 2 T HN -0.008 8.314 8.240 0.136 0.000 0.502 3 c N 6.772 125.450 118.600 0.130 0.000 2.801 3 c HA 0.432 5.077 4.570 0.125 0.000 0.296 3 c C -0.772 173.393 174.090 0.125 0.000 1.054 3 c CA -0.969 55.436 56.329 0.127 0.000 1.442 3 c CB -0.490 42.097 42.510 0.129 0.000 1.860 3 c HN 0.037 8.324 8.230 0.095 0.000 0.459 4 c N 3.453 122.129 118.600 0.128 0.000 2.401 4 c HA 0.556 5.125 4.570 -0.002 0.000 0.356 4 c C -0.911 173.264 174.090 0.141 0.000 1.192 4 c CA -2.336 54.044 56.329 0.085 0.000 2.028 4 c CB 1.192 43.758 42.510 0.094 0.000 2.344 4 c HN 0.647 8.956 8.230 0.131 0.000 0.525 5 P HA -0.001 4.793 4.420 0.292 -0.199 0.233 5 P C -0.686 176.675 177.300 0.100 0.000 1.167 5 P CA 1.088 64.303 63.100 0.193 0.000 0.770 5 P CB 0.512 32.315 31.700 0.172 0.000 0.837 6 S N -5.157 110.584 115.700 0.069 0.000 2.621 6 S HA -0.028 4.469 4.470 0.046 0.000 0.271 6 S C -0.587 174.033 174.600 0.034 0.000 1.131 6 S CA -1.127 57.100 58.200 0.045 0.000 0.962 6 S CB 1.737 64.958 63.200 0.035 0.000 1.199 6 S HN -0.958 7.332 8.310 0.067 0.060 0.474 7 I N 2.226 122.809 120.570 0.022 0.000 2.394 7 I HA -0.292 3.887 4.170 0.015 0.000 0.251 7 I C 1.934 178.056 176.117 0.008 0.000 1.136 7 I CA 3.207 64.515 61.300 0.014 0.000 1.425 7 I CB -0.817 37.187 38.000 0.008 0.000 1.079 7 I HN 0.464 8.686 8.210 0.020 0.000 0.425 8 V N 1.238 121.155 119.914 0.004 0.000 2.214 8 V HA -0.460 3.654 4.120 -0.010 0.000 0.247 8 V C 1.720 177.808 176.094 -0.009 0.000 1.051 8 V CA 4.418 66.713 62.300 -0.008 0.000 1.003 8 V CB -1.005 30.810 31.823 -0.013 0.000 0.635 8 V HN -0.271 7.907 8.190 0.007 0.016 0.447 9 A N -1.575 121.240 122.820 -0.007 0.000 1.845 9 A HA -0.112 4.190 4.320 -0.030 0.000 0.215 9 A C 2.604 180.223 177.584 0.059 0.000 1.195 9 A CA 2.800 54.837 52.037 -0.000 0.000 0.616 9 A CB -0.766 18.224 19.000 -0.017 0.000 0.832 9 A HN -0.105 8.042 8.150 -0.005 0.000 0.443 10 R N -1.667 118.874 120.500 0.068 0.000 2.153 10 R HA -0.362 4.070 4.340 0.153 0.000 0.252 10 R C 2.652 178.963 176.300 0.018 0.000 1.158 10 R CA 2.984 59.131 56.100 0.078 0.000 0.975 10 R CB -0.285 30.044 30.300 0.049 0.000 0.871 10 R HN -0.153 8.149 8.270 0.053 0.000 0.450 11 S N -3.295 112.408 115.700 0.006 0.000 2.395 11 S HA -0.198 4.250 4.470 -0.038 0.000 0.225 11 S C 1.478 176.074 174.600 -0.008 0.000 1.027 11 S CA 3.274 61.464 58.200 -0.017 0.000 0.965 11 S CB -0.060 63.133 63.200 -0.011 0.000 0.812 11 S HN 0.157 8.265 8.310 0.013 0.209 0.482 12 N N 1.343 120.054 118.700 0.018 0.000 2.051 12 N HA -0.249 4.507 4.740 0.027 0.000 0.192 12 N C 2.244 177.822 175.510 0.113 0.000 1.049 12 N CA 2.592 55.664 53.050 0.037 0.000 0.845 12 N CB -0.463 38.016 38.487 -0.014 0.000 1.031 12 N HN -0.216 8.066 8.380 0.017 0.108 0.425 13 F N 1.993 121.926 119.950 -0.027 0.000 2.184 13 F HA -0.430 4.200 4.527 0.005 -0.100 0.301 13 F C 0.594 176.395 175.800 0.003 0.000 1.076 13 F CA 3.026 61.021 58.000 -0.009 0.000 1.295 13 F CB 0.115 39.101 39.000 -0.023 0.000 1.026 13 F HN 0.049 8.488 8.300 0.232 0.000 0.494 14 N N -3.577 114.942 118.700 -0.302 0.000 2.494 14 N HA -0.127 4.211 4.740 -0.670 0.000 0.182 14 N C 0.624 176.036 175.510 -0.164 0.000 1.076 14 N CA 1.822 54.630 53.050 -0.404 0.000 0.908 14 N CB 0.033 38.345 38.487 -0.292 0.000 0.967 14 N HN -0.630 7.657 8.380 -0.121 0.021 0.449 15 V N -1.741 118.140 119.914 -0.055 0.000 3.471 15 V HA -0.036 4.069 4.120 -0.025 0.000 0.258 15 V C 0.622 176.738 176.094 0.037 0.000 1.192 15 V CA 1.456 63.752 62.300 -0.006 0.000 1.116 15 V CB 0.917 32.749 31.823 0.014 0.000 0.792 15 V HN 0.068 8.022 8.190 -0.022 0.223 0.459 16 c N 0.704 119.355 118.600 0.084 0.000 2.590 16 c HA -0.038 4.593 4.570 0.103 0.000 0.272 16 c C 0.654 174.807 174.090 0.106 0.000 1.338 16 c CA 0.218 56.622 56.329 0.124 0.000 1.746 16 c CB -0.855 41.780 42.510 0.209 0.000 2.020 16 c HN 0.127 8.309 8.230 0.097 0.106 0.531 17 R N 0.190 120.744 120.500 0.089 0.000 2.297 17 R HA 0.025 4.638 4.340 0.106 -0.210 0.197 17 R C 1.366 177.675 176.300 0.014 0.000 0.943 17 R CA 0.983 57.127 56.100 0.073 0.000 1.038 17 R CB -0.635 29.705 30.300 0.067 0.000 0.957 17 R HN -0.743 7.560 8.270 0.054 0.000 0.484 18 L N -1.520 119.700 121.223 -0.006 0.000 2.017 18 L HA -0.204 4.120 4.340 -0.028 0.000 0.208 18 L C -0.194 176.677 176.870 0.001 0.000 1.073 18 L CA 3.086 57.917 54.840 -0.014 0.000 0.745 18 L CB -1.939 40.110 42.059 -0.016 0.000 0.894 18 L HN 0.051 8.223 8.230 -0.004 0.057 0.432 19 P HA -0.036 4.389 4.420 0.008 0.000 0.206 19 P C -0.313 176.996 177.300 0.016 0.000 1.212 19 P CA 0.749 63.856 63.100 0.013 0.000 0.919 19 P CB 0.366 32.076 31.700 0.017 0.000 0.755 20 G N -1.791 107.023 108.800 0.024 0.000 5.371 20 G HA2 0.167 4.142 3.960 0.025 0.000 0.208 20 G HA3 0.167 4.138 3.960 0.018 0.000 0.208 20 G C -0.864 174.056 174.900 0.034 0.000 0.815 20 G CA 0.243 45.357 45.100 0.025 0.000 0.735 20 G HN 0.106 8.413 8.290 0.029 0.000 0.284 21 T N 4.535 119.119 114.554 0.049 0.000 2.882 21 T HA 0.351 4.727 4.350 0.042 0.000 0.287 21 T C -1.903 172.848 174.700 0.085 0.000 0.992 21 T CA -2.299 59.838 62.100 0.061 0.000 1.076 21 T CB 0.813 69.727 68.868 0.077 0.000 0.961 21 T HN -0.764 7.507 8.240 0.052 0.000 0.490 22 P HA 0.155 4.624 4.420 0.082 0.000 0.276 22 P C 0.066 177.418 177.300 0.085 0.000 1.253 22 P CA -0.556 62.586 63.100 0.070 0.000 0.766 22 P CB 0.347 32.067 31.700 0.033 0.000 0.845 23 E N 5.079 125.373 120.200 0.156 0.000 2.312 23 E HA -0.606 3.980 4.350 0.393 0.000 0.209 23 E C 1.498 177.973 176.600 -0.209 0.000 1.047 23 E CA 3.401 59.853 56.400 0.087 0.000 0.840 23 E CB -1.366 28.396 29.700 0.103 0.000 0.738 23 E HN 0.611 9.086 8.360 0.191 0.000 0.478 24 A N -1.892 120.865 122.820 -0.105 0.000 1.883 24 A HA -0.230 3.991 4.320 -0.165 0.000 0.217 24 A C 2.155 179.692 177.584 -0.077 0.000 1.186 24 A CA 2.741 54.711 52.037 -0.112 0.000 0.624 24 A CB -0.590 18.377 19.000 -0.055 0.000 0.822 24 A HN -0.026 8.048 8.150 -0.039 0.053 0.444 25 L N -3.971 117.240 121.223 -0.020 0.000 2.291 25 L HA -0.229 4.118 4.340 0.012 0.000 0.214 25 L C 1.840 178.752 176.870 0.070 0.000 1.120 25 L CA 2.939 57.791 54.840 0.019 0.000 0.799 25 L CB 0.158 42.231 42.059 0.024 0.000 0.925 25 L HN 0.179 8.319 8.230 -0.005 0.087 0.446 26 c N -2.331 116.305 118.600 0.060 0.000 2.533 26 c HA -0.119 4.590 4.570 0.232 0.000 0.272 26 c C 1.311 175.398 174.090 -0.005 0.000 1.371 26 c CA 1.554 57.974 56.329 0.151 0.000 1.758 26 c CB -1.803 40.932 42.510 0.376 0.000 1.972 26 c HN -0.539 7.542 8.230 0.019 0.160 0.522 27 A N -1.235 121.446 122.820 -0.231 0.000 2.348 27 A HA 0.184 4.353 4.320 -0.252 0.000 0.224 27 A C 0.273 177.748 177.584 -0.181 0.000 1.227 27 A CA 1.989 53.841 52.037 -0.308 0.000 0.885 27 A CB -0.329 18.340 19.000 -0.553 0.000 0.933 27 A HN 0.430 8.240 8.150 -0.251 0.190 0.506 28 T N -1.780 112.720 114.554 -0.089 0.000 3.040 28 T HA -0.059 4.245 4.350 -0.077 0.000 0.252 28 T C 0.501 175.230 174.700 0.050 0.000 1.064 28 T CA 2.672 64.749 62.100 -0.038 0.000 1.110 28 T CB 0.863 69.719 68.868 -0.019 0.000 0.921 28 T HN -0.520 7.514 8.240 -0.060 0.170 0.480 29 Y N 0.920 121.185 120.300 -0.059 0.000 2.436 29 Y HA 0.047 4.578 4.550 -0.033 0.000 0.288 29 Y C 0.466 176.347 175.900 -0.031 0.000 1.112 29 Y CA 1.415 59.495 58.100 -0.034 0.000 1.220 29 Y CB 0.886 39.337 38.460 -0.015 0.000 1.073 29 Y HN -0.626 7.749 8.280 0.159 0.000 0.552 30 T N -0.870 113.521 114.554 -0.272 0.000 3.057 30 T HA -0.101 3.925 4.350 -0.541 0.000 0.254 30 T C 0.161 174.730 174.700 -0.219 0.000 1.094 30 T CA 0.890 62.783 62.100 -0.345 0.000 1.088 30 T CB 0.375 69.128 68.868 -0.191 0.000 0.934 30 T HN -0.557 7.633 8.240 -0.084 0.000 0.497 31 G N -0.493 108.194 108.800 -0.188 0.000 2.397 31 G HA2 -0.257 3.583 3.960 -0.201 0.000 0.211 31 G HA3 -0.257 3.576 3.960 -0.212 0.000 0.211 31 G C -0.158 174.551 174.900 -0.320 0.000 1.077 31 G CA -0.058 44.908 45.100 -0.224 0.000 0.649 31 G HN -0.096 8.008 8.290 -0.159 0.090 0.511 32 c N 1.947 120.391 118.600 -0.260 0.000 2.893 32 c HA -0.212 4.167 4.570 -0.317 0.000 0.388 32 c C 0.102 173.987 174.090 -0.341 0.000 1.244 32 c CA 1.228 57.392 56.329 -0.275 0.000 1.923 32 c CB -0.242 42.202 42.510 -0.110 0.000 2.654 32 c HN -0.059 7.990 8.230 -0.185 0.071 0.717 33 I N -2.540 117.856 120.570 -0.290 0.000 2.827 33 I HA 0.435 4.440 4.170 -0.276 0.000 0.298 33 I C -2.170 173.851 176.117 -0.161 0.000 1.235 33 I CA -1.347 59.811 61.300 -0.237 0.000 1.021 33 I CB 3.801 41.694 38.000 -0.179 0.000 1.259 33 I HN 0.045 8.132 8.210 -0.205 0.000 0.427 34 I N 2.909 123.377 120.570 -0.169 0.000 2.707 34 I HA 0.751 5.064 4.170 -0.040 -0.167 0.309 34 I C -0.270 175.830 176.117 -0.030 0.000 1.001 34 I CA -1.632 59.615 61.300 -0.088 0.000 1.129 34 I CB 2.817 40.738 38.000 -0.132 0.000 1.308 34 I HN -0.080 8.014 8.210 -0.193 0.000 0.466 35 I N 0.215 120.789 120.570 0.005 0.000 2.802 35 I HA 0.579 4.752 4.170 0.004 0.000 0.298 35 I C -2.272 173.856 176.117 0.018 0.000 1.176 35 I CA -3.699 57.608 61.300 0.013 0.000 1.025 35 I CB 2.577 40.593 38.000 0.026 0.000 1.243 35 I HN 0.095 8.318 8.210 0.021 0.000 0.424 36 P HA 0.192 4.622 4.420 0.018 0.000 0.231 36 P C -1.428 175.882 177.300 0.017 0.000 1.756 36 P CA -0.064 63.045 63.100 0.015 0.000 0.990 36 P CB -1.927 29.779 31.700 0.011 0.000 1.973 37 G N 0.135 108.947 108.800 0.021 0.000 2.619 37 G HA2 -0.042 3.929 3.960 0.018 0.000 0.146 37 G HA3 -0.042 3.929 3.960 0.019 0.000 0.146 37 G C -2.787 172.127 174.900 0.025 0.000 1.192 37 G CA 0.759 45.872 45.100 0.020 0.000 1.063 37 G HN -0.140 8.097 8.290 0.025 0.068 0.538 38 A N -1.570 121.265 122.820 0.024 0.000 2.665 38 A HA 0.506 4.846 4.320 0.032 0.000 0.268 38 A C -0.913 176.686 177.584 0.026 0.000 1.044 38 A CA 0.323 52.376 52.037 0.026 0.000 0.993 38 A CB 1.618 20.631 19.000 0.021 0.000 1.229 38 A HN 0.159 8.321 8.150 0.020 0.000 0.576 39 T N 1.427 115.995 114.554 0.024 0.000 2.842 39 T HA 0.221 4.583 4.350 0.020 0.000 0.308 39 T C -0.559 174.158 174.700 0.027 0.000 1.041 39 T CA -0.836 61.276 62.100 0.021 0.000 0.964 39 T CB 0.137 69.014 68.868 0.013 0.000 0.972 39 T HN -0.468 7.786 8.240 0.024 0.000 0.460 40 c N 6.913 125.533 118.600 0.034 0.000 2.649 40 c HA 0.089 4.697 4.570 0.063 0.000 0.377 40 c C -0.963 173.142 174.090 0.023 0.000 1.321 40 c CA -1.725 54.634 56.329 0.049 0.000 2.368 40 c CB -1.540 41.009 42.510 0.065 0.000 2.597 40 c HN 0.459 8.709 8.230 0.033 0.000 0.678 41 P HA 0.029 4.419 4.420 -0.049 0.000 0.302 41 P C -1.198 176.041 177.300 -0.102 0.000 1.301 41 P CA -0.573 62.490 63.100 -0.062 0.000 0.745 41 P CB 1.211 32.836 31.700 -0.125 0.000 1.331 42 G N -3.704 104.993 108.800 -0.172 0.000 2.656 42 G HA2 -0.017 3.891 3.960 -0.088 0.000 0.211 42 G HA3 -0.017 3.869 3.960 -0.125 0.000 0.211 42 G C 1.341 176.116 174.900 -0.207 0.000 1.137 42 G CA 0.704 45.719 45.100 -0.142 0.000 0.802 42 G HN 0.030 8.195 8.290 -0.210 0.000 0.527 43 D N -1.238 118.900 120.400 -0.437 0.000 2.305 43 D HA -0.109 4.385 4.640 -0.243 0.000 0.206 43 D C -0.423 175.686 176.300 -0.319 0.000 0.974 43 D CA 1.477 55.165 54.000 -0.519 0.000 0.871 43 D CB 0.225 40.470 40.800 -0.925 0.000 0.947 43 D HN 0.278 8.318 8.370 -0.551 0.000 0.516 44 Y N -4.797 115.503 120.300 -0.001 0.000 2.699 44 Y HA 0.180 4.814 4.550 0.003 -0.083 0.282 44 Y C -1.625 174.281 175.900 0.009 0.000 1.058 44 Y CA -2.384 55.717 58.100 0.002 0.000 1.194 44 Y CB -0.709 37.749 38.460 -0.003 0.000 1.193 44 Y HN -0.413 7.532 8.280 -0.511 0.028 0.562 45 A N -0.802 122.066 122.820 0.080 0.000 2.346 45 A HA 0.004 4.361 4.320 0.063 0.000 0.242 45 A C -0.879 176.741 177.584 0.059 0.000 1.323 45 A CA 0.191 52.260 52.037 0.053 0.000 0.940 45 A CB -0.464 18.541 19.000 0.009 0.000 0.943 45 A HN -0.145 7.954 8.150 0.024 0.064 0.501 46 N N 0.000 118.750 118.700 0.084 0.000 1.763 46 N HA 0.000 4.770 4.740 0.050 0.000 0.220 46 N CA 0.000 53.089 53.050 0.065 0.000 0.885 46 N CB 0.000 38.521 38.487 0.057 0.000 1.341 46 N HN 0.000 8.334 8.380 0.120 0.118 0.667