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 1h7d_21_A DATA FIRST_RESID 1 DATA SEQUENCE MVAAAMLLRS CPVLSQGPTG LLGKVAKTYQ FLFSIGRCPI LATQGPTCS 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 1.088 121.002 119.914 -0.000 0.000 3.023 2 V HA 0.895 5.015 4.120 -0.000 0.000 0.294 2 V C -2.432 173.662 176.094 -0.000 0.000 1.324 2 V CA 0.182 62.482 62.300 -0.000 0.000 0.979 2 V CB 2.406 34.229 31.823 -0.000 0.000 1.093 2 V HN 0.256 8.446 8.190 -0.000 0.000 0.434 3 A N 5.281 128.101 122.820 -0.000 0.000 2.572 3 A HA 0.266 4.586 4.320 -0.000 0.000 0.303 3 A C -1.103 176.481 177.584 -0.000 0.000 1.059 3 A CA 0.195 52.232 52.037 -0.000 0.000 0.788 3 A CB 0.966 19.966 19.000 -0.000 0.000 1.282 3 A HN 0.267 8.417 8.150 -0.000 0.000 0.397 4 A N 2.749 125.568 122.820 -0.000 0.000 1.869 4 A HA -0.277 4.042 4.320 -0.000 0.000 0.218 4 A C -0.303 177.281 177.584 -0.000 0.000 1.203 4 A CA 2.199 54.236 52.037 -0.000 0.000 0.638 4 A CB -0.327 18.672 19.000 -0.000 0.000 0.831 4 A HN 0.557 8.707 8.150 -0.000 0.000 0.450 5 A N -5.773 117.047 122.820 -0.000 0.000 1.546 5 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 5 A C -0.550 177.033 177.584 -0.000 0.000 1.754 5 A CA 0.219 52.256 52.037 -0.000 0.000 1.318 5 A CB 0.306 19.306 19.000 -0.000 0.000 1.228 5 A HN -0.242 7.908 8.150 -0.000 0.000 0.426 6 M N -3.514 116.086 119.600 -0.000 0.000 1.676 6 M HA 0.283 4.763 4.480 -0.000 0.000 0.177 6 M C -0.599 175.701 176.300 -0.000 0.000 1.373 6 M CA 1.165 56.465 55.300 -0.000 0.000 0.824 6 M CB 1.519 34.119 32.600 -0.000 0.000 1.601 6 M HN 0.025 8.315 8.290 -0.000 0.000 0.602 7 L N -2.844 118.378 121.223 -0.000 0.000 2.376 7 L HA 0.194 4.534 4.340 -0.000 0.000 0.153 7 L C -0.926 175.944 176.870 -0.000 0.000 1.272 7 L CA 0.604 55.444 54.840 -0.000 0.000 1.005 7 L CB 1.405 43.463 42.059 -0.000 0.000 2.027 7 L HN -0.489 7.741 8.230 -0.000 0.000 0.495 8 L N -4.793 116.430 121.223 -0.000 0.000 2.434 8 L HA 0.276 4.616 4.340 -0.000 0.000 0.255 8 L C -0.790 176.080 176.870 -0.000 0.000 1.248 8 L CA 0.418 55.258 54.840 -0.000 0.000 0.870 8 L CB 0.900 42.958 42.059 -0.000 0.000 1.029 8 L HN -0.602 7.627 8.230 -0.000 0.000 0.514 9 R N 0.916 121.416 120.500 -0.000 0.000 2.559 9 R HA 0.147 4.487 4.340 -0.000 0.000 0.448 9 R C -0.051 176.249 176.300 -0.000 0.000 0.953 9 R CA -0.064 56.036 56.100 -0.000 0.000 1.086 9 R CB 0.438 30.738 30.300 -0.000 0.000 1.491 9 R HN 0.170 8.440 8.270 -0.000 0.000 0.597 10 S N 0.042 115.742 115.700 -0.000 0.000 2.602 10 S HA 0.134 4.604 4.470 -0.000 0.000 0.246 10 S C -0.350 174.250 174.600 -0.000 0.000 1.009 10 S CA -0.222 57.978 58.200 -0.000 0.000 1.052 10 S CB 0.363 63.563 63.200 -0.000 0.000 0.778 10 S HN -0.209 8.101 8.310 -0.000 0.000 0.455 11 C N 1.904 121.204 119.300 -0.000 0.000 2.370 11 C HA 0.330 4.789 4.460 -0.000 0.000 0.354 11 C C -2.027 172.963 174.990 -0.000 0.000 1.218 11 C CA -2.684 56.334 59.018 -0.000 0.000 2.154 11 C CB 0.866 28.606 27.740 -0.001 0.000 2.391 11 C HN -0.434 7.705 8.230 -0.000 0.091 0.540 12 P HA 0.147 4.567 4.420 -0.000 0.000 0.275 12 P C -1.285 176.014 177.300 -0.001 0.000 1.227 12 P CA -0.488 62.611 63.100 -0.000 0.000 0.781 12 P CB 0.575 32.275 31.700 -0.001 0.000 0.906 13 V N 2.406 122.319 119.914 -0.001 0.000 3.219 13 V HA -0.011 4.108 4.120 -0.001 0.000 0.377 13 V C -0.640 175.454 176.094 -0.001 0.000 1.275 13 V CA -0.334 61.966 62.300 -0.001 0.000 1.366 13 V CB -0.096 31.726 31.823 -0.001 0.000 1.282 13 V HN 0.033 8.223 8.190 -0.000 0.000 0.487 14 L N 0.440 121.663 121.223 -0.001 0.000 3.634 14 L HA -0.224 4.115 4.340 -0.001 0.000 0.647 14 L C 1.091 177.960 176.870 -0.001 0.000 1.199 14 L CA 0.241 55.081 54.840 -0.001 0.000 1.027 14 L CB -1.604 40.455 42.059 -0.001 0.000 1.511 14 L HN -0.230 7.895 8.230 -0.001 0.104 0.855 15 S N 0.341 116.040 115.700 -0.001 0.000 2.345 15 S HA -0.167 4.302 4.470 -0.000 0.000 0.220 15 S C 1.417 176.016 174.600 -0.001 0.000 1.031 15 S CA 2.292 60.492 58.200 -0.001 0.000 0.996 15 S CB 0.047 63.247 63.200 -0.000 0.000 0.882 15 S HN 0.113 8.422 8.310 -0.001 0.000 0.445 16 Q N 0.378 120.178 119.800 -0.001 0.000 2.923 16 Q HA 0.111 4.450 4.340 -0.001 0.000 0.363 16 Q C -0.563 175.436 176.000 -0.001 0.000 1.159 16 Q CA -0.505 55.298 55.803 -0.001 0.000 1.073 16 Q CB -0.402 28.336 28.738 -0.001 0.000 1.364 16 Q HN 0.087 8.356 8.270 -0.001 0.000 0.466 17 G N 0.398 109.197 108.800 -0.001 0.000 2.451 17 G HA2 0.349 4.308 3.960 -0.001 0.000 0.188 17 G HA3 0.349 4.308 3.960 -0.001 0.000 0.188 17 G C -2.004 172.895 174.900 -0.001 0.000 1.512 17 G CA 0.307 45.406 45.100 -0.001 0.000 0.679 17 G HN -0.182 8.060 8.290 -0.001 0.048 0.640 18 P HA 0.196 4.615 4.420 -0.002 0.000 0.274 18 P C -1.368 175.932 177.300 -0.001 0.000 1.256 18 P CA -0.529 62.570 63.100 -0.002 0.000 0.795 18 P CB 0.374 32.073 31.700 -0.002 0.000 1.038 19 T N -3.838 110.716 114.554 -0.002 0.000 3.135 19 T HA 0.141 4.490 4.350 -0.001 0.000 0.357 19 T C 0.700 175.399 174.700 -0.001 0.000 1.112 19 T CA -0.150 61.950 62.100 -0.001 0.000 1.290 19 T CB 0.436 69.303 68.868 -0.002 0.000 1.018 19 T HN -0.098 8.141 8.240 -0.002 0.000 0.527 20 G N 5.223 114.023 108.800 -0.001 0.000 3.943 20 G HA2 0.128 4.088 3.960 -0.000 0.000 0.275 20 G HA3 0.128 4.088 3.960 -0.001 0.000 0.275 20 G C -0.792 174.109 174.900 0.001 0.000 1.234 20 G CA -0.137 44.963 45.100 -0.000 0.000 1.522 20 G HN 0.279 8.568 8.290 -0.001 0.000 0.636 21 L N 0.958 122.181 121.223 0.001 0.000 2.470 21 L HA 0.391 4.734 4.340 0.004 0.000 0.256 21 L C -1.435 175.436 176.870 0.001 0.000 1.357 21 L CA 0.470 55.311 54.840 0.002 0.000 0.902 21 L CB -0.588 41.472 42.059 0.001 0.000 1.121 21 L HN -0.500 7.664 8.230 -0.000 0.066 0.507 22 L N 2.829 124.054 121.223 0.002 0.000 1.276 22 L HA 0.100 4.439 4.340 -0.002 0.000 0.093 22 L C 0.184 177.058 176.870 0.006 0.000 1.433 22 L CA 1.647 56.488 54.840 0.001 0.000 1.166 22 L CB 0.527 42.584 42.059 -0.003 0.000 2.405 22 L HN -0.491 7.742 8.230 0.005 0.000 0.460 23 G N -0.877 107.928 108.800 0.007 0.000 2.625 23 G HA2 -0.267 3.697 3.960 0.007 0.000 0.214 23 G HA3 -0.267 3.701 3.960 0.014 0.000 0.214 23 G C 0.530 175.441 174.900 0.018 0.000 1.132 23 G CA 1.734 46.841 45.100 0.011 0.000 0.782 23 G HN 0.332 8.624 8.290 0.004 0.000 0.538 24 K N -0.719 119.692 120.400 0.018 0.000 2.361 24 K HA -0.041 4.291 4.320 0.020 0.000 0.196 24 K C 0.156 176.780 176.600 0.041 0.000 1.039 24 K CA 1.493 57.794 56.287 0.023 0.000 1.001 24 K CB 0.257 32.766 32.500 0.016 0.000 0.795 24 K HN 0.050 8.329 8.250 0.013 -0.021 0.495 25 V N -1.064 118.874 119.914 0.041 0.000 3.523 25 V HA -0.074 4.093 4.120 0.078 0.000 0.255 25 V C 1.284 177.428 176.094 0.083 0.000 1.226 25 V CA 0.967 63.301 62.300 0.057 0.000 1.092 25 V CB 0.153 31.989 31.823 0.023 0.000 0.817 25 V HN -0.286 7.752 8.190 0.028 0.168 0.458 26 A N 1.992 124.849 122.820 0.062 0.000 1.835 26 A HA -0.318 4.049 4.320 0.077 0.000 0.213 26 A C 1.321 178.983 177.584 0.130 0.000 1.210 26 A CA 3.658 55.743 52.037 0.079 0.000 0.605 26 A CB -0.522 18.501 19.000 0.039 0.000 0.860 26 A HN 0.186 8.265 8.150 0.041 0.096 0.447 27 K N -1.879 118.573 120.400 0.087 0.000 2.034 27 K HA -0.323 4.048 4.320 0.085 0.000 0.214 27 K C 2.252 178.934 176.600 0.136 0.000 1.051 27 K CA 3.293 59.629 56.287 0.082 0.000 0.931 27 K CB -0.530 31.985 32.500 0.025 0.000 0.715 27 K HN -0.491 7.794 8.250 0.057 0.000 0.446 28 T N 0.283 114.916 114.554 0.131 0.000 2.592 28 T HA -0.370 4.066 4.350 0.143 0.000 0.267 28 T C 1.878 176.726 174.700 0.247 0.000 1.060 28 T CA 5.011 67.211 62.100 0.167 0.000 1.167 28 T CB -0.303 68.650 68.868 0.142 0.000 0.863 28 T HN -0.354 7.946 8.240 0.100 0.000 0.431 29 Y N 1.601 121.976 120.300 0.125 0.000 2.181 29 Y HA -0.407 4.240 4.550 0.161 0.000 0.288 29 Y C 1.787 177.805 175.900 0.196 0.000 1.146 29 Y CA 3.759 61.953 58.100 0.157 0.000 1.164 29 Y CB -0.043 38.494 38.460 0.128 0.000 0.982 29 Y HN -0.753 7.743 8.280 0.360 0.000 0.515 30 Q N -1.599 118.377 119.800 0.293 0.000 2.308 30 Q HA -0.350 4.072 4.340 0.136 0.000 0.209 30 Q C 1.394 177.530 176.000 0.227 0.000 0.985 30 Q CA 3.073 58.991 55.803 0.192 0.000 0.881 30 Q CB -0.367 28.462 28.738 0.151 0.000 0.917 30 Q HN 0.475 8.736 8.270 0.298 0.188 0.443 31 F N -3.701 116.276 119.950 0.044 0.000 2.514 31 F HA 0.068 4.612 4.527 0.029 0.000 0.281 31 F C 1.287 177.093 175.800 0.009 0.000 1.060 31 F CA 1.030 59.047 58.000 0.028 0.000 1.397 31 F CB 2.121 41.136 39.000 0.025 0.000 1.129 31 F HN -0.565 7.757 8.300 0.328 0.175 0.620 32 L N 0.443 121.730 121.223 0.105 0.000 2.079 32 L HA -0.427 3.895 4.340 -0.030 0.000 0.210 32 L C 2.119 178.884 176.870 -0.174 0.000 1.081 32 L CA 3.013 57.827 54.840 -0.043 0.000 0.752 32 L CB -1.093 40.956 42.059 -0.017 0.000 0.896 32 L HN 0.717 8.877 8.230 0.189 0.184 0.433 33 F N -0.677 119.031 119.950 -0.402 0.000 2.087 33 F HA -0.386 3.823 4.527 -0.530 0.000 0.299 33 F C 0.414 176.060 175.800 -0.257 0.000 1.100 33 F CA 3.112 60.860 58.000 -0.420 0.000 1.226 33 F CB 0.342 39.129 39.000 -0.354 0.000 0.983 33 F HN 0.292 8.403 8.300 -0.107 0.125 0.479 34 S N -3.057 112.650 115.700 0.011 0.000 2.279 34 S HA 0.128 4.521 4.470 -0.128 0.000 0.176 34 S C -0.485 173.952 174.600 -0.271 0.000 1.554 34 S CA -0.845 57.304 58.200 -0.084 0.000 1.242 34 S CB 0.484 63.711 63.200 0.045 0.000 1.163 34 S HN -0.649 7.587 8.310 0.007 0.079 0.449 35 I N 3.472 123.869 120.570 -0.289 0.000 2.126 35 I HA -0.177 3.670 4.170 -0.677 -0.083 0.200 35 I C 1.345 177.258 176.117 -0.340 0.000 1.014 35 I CA 0.819 61.886 61.300 -0.390 0.000 1.339 35 I CB 0.206 38.082 38.000 -0.207 0.000 1.086 35 I HN -0.357 7.722 8.210 -0.218 0.000 0.393 36 G N -0.574 108.113 108.800 -0.188 0.000 2.694 36 G HA2 -0.237 3.648 3.960 -0.125 0.000 0.247 36 G HA3 -0.237 3.669 3.960 -0.090 0.000 0.247 36 G C -0.518 174.324 174.900 -0.096 0.000 0.989 36 G CA 0.157 45.181 45.100 -0.125 0.000 1.252 36 G HN 0.067 8.267 8.290 -0.150 0.000 0.483 37 R N 0.018 120.486 120.500 -0.054 0.000 1.620 37 R HA -0.053 4.282 4.340 -0.008 0.000 0.033 37 R C -0.481 175.820 176.300 0.002 0.000 0.788 37 R CA 0.883 56.976 56.100 -0.012 0.000 3.210 37 R CB 0.011 30.322 30.300 0.019 0.000 0.770 37 R HN 0.364 8.603 8.270 -0.051 0.000 0.569 38 C N 1.892 121.188 119.300 -0.007 0.000 2.707 38 C HA 0.456 4.920 4.460 0.007 0.000 0.313 38 C C -2.297 172.687 174.990 -0.011 0.000 1.209 38 C CA -2.877 56.142 59.018 0.002 0.000 1.635 38 C CB 1.793 29.545 27.740 0.020 0.000 2.206 38 C HN -0.344 7.870 8.230 -0.027 0.000 0.485 39 P HA 0.110 4.520 4.420 -0.017 0.000 0.276 39 P C -1.338 175.955 177.300 -0.013 0.000 1.235 39 P CA -0.246 62.847 63.100 -0.012 0.000 0.772 39 P CB 0.543 32.239 31.700 -0.008 0.000 0.871 40 I N 3.176 123.734 120.570 -0.021 0.000 3.265 40 I HA 0.001 4.161 4.170 -0.017 0.000 0.282 40 I C 0.076 176.183 176.117 -0.018 0.000 1.207 40 I CA 0.312 61.599 61.300 -0.022 0.000 1.449 40 I CB 0.475 38.454 38.000 -0.034 0.000 1.121 40 I HN 0.205 8.400 8.210 -0.025 0.000 0.442 41 L N -0.668 120.545 121.223 -0.017 0.000 2.376 41 L HA 0.147 4.480 4.340 -0.011 0.000 0.274 41 L C -2.573 174.289 176.870 -0.013 0.000 1.418 41 L CA 0.866 55.697 54.840 -0.014 0.000 0.658 41 L CB 0.394 42.444 42.059 -0.016 0.000 0.914 41 L HN -0.837 7.381 8.230 -0.019 0.000 0.522 42 A N 0.812 123.625 122.820 -0.012 0.000 2.913 42 A HA 0.418 4.732 4.320 -0.010 0.000 0.284 42 A C -1.182 176.398 177.584 -0.008 0.000 1.273 42 A CA 0.352 52.383 52.037 -0.010 0.000 0.899 42 A CB 0.524 19.516 19.000 -0.013 0.000 1.444 42 A HN 0.041 8.185 8.150 -0.010 0.000 0.586 43 T N -1.886 112.664 114.554 -0.006 0.000 3.176 43 T HA 0.131 4.478 4.350 -0.004 0.000 0.259 43 T C 0.666 175.364 174.700 -0.003 0.000 0.978 43 T CA 0.758 62.856 62.100 -0.004 0.000 1.050 43 T CB 1.319 70.186 68.868 -0.002 0.000 1.136 43 T HN 0.115 8.352 8.240 -0.006 0.000 0.465 44 Q N 1.303 121.101 119.800 -0.003 0.000 2.219 44 Q HA 0.071 4.410 4.340 -0.003 0.000 0.169 44 Q C -0.456 175.542 176.000 -0.003 0.000 0.701 44 Q CA 0.501 56.302 55.803 -0.003 0.000 0.871 44 Q CB 1.517 30.254 28.738 -0.002 0.000 1.215 44 Q HN -0.204 8.064 8.270 -0.004 0.000 0.373 45 G N 1.824 110.623 108.800 -0.003 0.000 3.205 45 G HA2 0.506 4.464 3.960 -0.003 0.000 0.343 45 G HA3 0.506 4.464 3.960 -0.003 0.000 0.343 45 G C -1.256 173.642 174.900 -0.004 0.000 1.305 45 G CA -1.145 43.953 45.100 -0.003 0.000 1.120 45 G HN 0.008 8.296 8.290 -0.003 0.000 0.472 46 P HA 0.007 4.422 4.420 -0.007 0.000 0.215 46 P C 0.354 177.650 177.300 -0.006 0.000 1.157 46 P CA 0.876 63.972 63.100 -0.007 0.000 0.856 46 P CB 0.637 32.332 31.700 -0.008 0.000 0.786 47 T N -1.476 113.074 114.554 -0.006 0.000 2.781 47 T HA -0.155 4.191 4.350 -0.006 0.000 0.252 47 T C -0.215 174.483 174.700 -0.004 0.000 1.039 47 T CA 0.961 63.058 62.100 -0.005 0.000 1.147 47 T CB 0.345 69.210 68.868 -0.005 0.000 0.865 47 T HN 0.015 8.252 8.240 -0.005 0.000 0.423 48 C N 0.014 119.312 119.300 -0.003 0.000 0.168 48 C HA -0.151 4.308 4.460 -0.002 0.000 0.017 48 C C -0.205 174.784 174.990 -0.002 0.000 0.171 48 C CA -0.141 58.875 59.018 -0.003 0.000 0.499 48 C CB 0.476 28.215 27.740 -0.002 0.000 3.212 48 C HN -0.434 7.793 8.230 -0.004 0.000 1.118 49 S N 0.000 115.699 115.700 -0.002 0.000 2.498 49 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 49 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 49 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 49 S HN 0.000 8.309 8.310 -0.002 0.000 0.517