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 3mon_1_D DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.848 174.900 -0.087 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.109 0.000 0.502 2 E N -0.331 119.752 120.200 -0.195 0.000 2.392 2 E HA 0.399 4.749 4.350 -0.000 0.000 0.259 2 E C -1.347 175.219 176.600 -0.057 0.000 1.108 2 E CA -0.252 56.107 56.400 -0.068 0.000 0.916 2 E CB 0.916 30.556 29.700 -0.099 0.000 0.989 2 E HN 0.312 nan 8.360 nan 0.000 0.432 3 W N 0.993 122.276 121.300 -0.030 0.000 3.032 3 W HA 0.265 4.925 4.660 -0.000 0.000 0.335 3 W C -0.484 176.029 176.519 -0.009 0.000 1.154 3 W CA -0.355 56.983 57.345 -0.012 0.000 1.204 3 W CB 1.406 30.858 29.460 -0.014 0.000 1.416 3 W HN 0.452 nan 8.180 nan 0.000 0.521 4 E N 1.015 121.354 120.200 0.232 0.000 2.423 4 E HA 0.545 4.895 4.350 -0.000 0.000 0.280 4 E C -1.682 174.990 176.600 0.121 0.000 1.030 4 E CA -0.980 55.507 56.400 0.144 0.000 0.812 4 E CB 1.638 31.388 29.700 0.084 0.000 1.313 4 E HN 0.363 nan 8.360 nan 0.000 0.456 5 I N 2.571 123.190 120.570 0.082 0.000 2.315 5 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 5 I C 0.168 176.306 176.117 0.035 0.000 1.006 5 I CA -0.809 60.526 61.300 0.060 0.000 1.265 5 I CB 0.632 38.658 38.000 0.043 0.000 1.387 5 I HN 0.448 nan 8.210 nan 0.000 0.475 6 I N 2.183 122.762 120.570 0.015 0.000 2.488 6 I HA 0.524 4.694 4.170 -0.000 0.000 0.299 6 I C -0.153 175.957 176.117 -0.012 0.000 0.984 6 I CA -0.681 60.613 61.300 -0.010 0.000 1.250 6 I CB 1.273 39.233 38.000 -0.066 0.000 1.389 6 I HN 0.370 nan 8.210 nan 0.000 0.488 7 D N 4.105 124.505 120.400 0.000 0.000 2.362 7 D HA 0.216 4.856 4.640 -0.000 0.000 0.242 7 D C 0.469 176.770 176.300 0.002 0.000 1.132 7 D CA -0.342 53.664 54.000 0.010 0.000 0.907 7 D CB 0.964 41.780 40.800 0.027 0.000 1.195 7 D HN 0.601 nan 8.370 nan 0.000 0.429 8 I N 0.470 121.047 120.570 0.011 0.000 3.078 8 I HA 0.398 4.568 4.170 -0.000 0.000 0.296 8 I C 0.860 177.000 176.117 0.039 0.000 1.195 8 I CA -0.837 60.474 61.300 0.017 0.000 1.542 8 I CB -0.451 37.560 38.000 0.018 0.000 1.414 8 I HN 0.124 nan 8.210 nan 0.000 0.598 9 G N 3.133 111.962 108.800 0.050 0.000 2.653 9 G HA2 0.245 4.205 3.960 -0.000 0.000 0.265 9 G HA3 0.245 4.205 3.960 -0.000 0.000 0.265 9 G C -1.222 173.740 174.900 0.103 0.000 1.237 9 G CA -0.900 44.247 45.100 0.078 0.000 0.946 9 G HN 0.328 nan 8.290 nan 0.000 0.522 10 P HA -0.127 nan 4.420 nan 0.000 0.223 10 P C 1.577 178.989 177.300 0.187 0.000 1.151 10 P CA 0.519 63.693 63.100 0.123 0.000 0.787 10 P CB 0.095 31.850 31.700 0.092 0.000 0.788 11 F N 2.276 122.238 119.950 0.020 0.000 2.069 11 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 11 F C 1.868 177.684 175.800 0.026 0.000 1.113 11 F CA 1.642 59.649 58.000 0.012 0.000 1.214 11 F CB -1.576 37.429 39.000 0.007 0.000 0.978 11 F HN -0.111 nan 8.300 nan 0.000 0.474 12 T N 1.029 115.578 114.554 -0.009 0.000 2.881 12 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 12 T C 1.822 176.547 174.700 0.040 0.000 1.068 12 T CA 1.236 63.268 62.100 -0.113 0.000 1.131 12 T CB -0.137 68.671 68.868 -0.099 0.000 0.871 12 T HN 0.292 nan 8.240 nan 0.000 0.479 13 Q N 1.055 120.921 119.800 0.111 0.000 2.172 13 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 13 Q C 2.113 178.170 176.000 0.094 0.000 0.964 13 Q CA 0.836 56.746 55.803 0.179 0.000 0.855 13 Q CB -0.447 28.406 28.738 0.192 0.000 0.918 13 Q HN 0.444 nan 8.270 nan 0.000 0.444 14 N N 0.811 119.567 118.700 0.093 0.000 2.120 14 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 14 N C 1.900 177.452 175.510 0.069 0.000 1.024 14 N CA 0.777 53.862 53.050 0.059 0.000 0.852 14 N CB -0.309 38.260 38.487 0.138 0.000 1.003 14 N HN 0.200 nan 8.380 nan 0.000 0.424 15 L N -0.061 121.230 121.223 0.113 0.000 2.083 15 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 15 L C 2.343 179.308 176.870 0.158 0.000 1.083 15 L CA 1.244 56.176 54.840 0.152 0.000 0.752 15 L CB -0.813 41.286 42.059 0.067 0.000 0.899 15 L HN 0.219 nan 8.230 nan 0.000 0.433 16 G N -0.061 108.818 108.800 0.131 0.000 2.453 16 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 16 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 16 G C 1.644 176.536 174.900 -0.012 0.000 1.201 16 G CA 0.541 45.792 45.100 0.252 0.000 0.784 16 G HN 0.232 nan 8.290 nan 0.000 0.545 17 K N -0.434 119.647 120.400 -0.530 0.000 2.001 17 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 17 K C 2.204 178.717 176.600 -0.145 0.000 1.050 17 K CA 1.591 57.507 56.287 -0.619 0.000 0.934 17 K CB -0.551 31.634 32.500 -0.526 0.000 0.718 17 K HN 0.295 nan 8.250 nan 0.000 0.443 18 F N 1.821 121.686 119.950 -0.141 0.000 2.043 18 F HA -0.335 4.192 4.527 0.000 0.000 0.297 18 F C 2.285 178.071 175.800 -0.024 0.000 1.118 18 F CA 1.735 59.700 58.000 -0.059 0.000 1.202 18 F CB -0.878 38.106 39.000 -0.026 0.000 0.965 18 F HN 0.086 nan 8.300 nan 0.000 0.482 19 A N 0.145 122.842 122.820 -0.205 0.000 1.884 19 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 19 A C 2.364 179.829 177.584 -0.199 0.000 1.197 19 A CA 2.922 54.798 52.037 -0.267 0.000 0.637 19 A CB -1.562 17.417 19.000 -0.034 0.000 0.827 19 A HN 0.357 nan 8.150 nan 0.000 0.450 20 V N 0.318 120.194 119.914 -0.063 0.000 2.358 20 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 20 V C 2.144 178.210 176.094 -0.047 0.000 1.047 20 V CA 2.188 64.486 62.300 -0.004 0.000 1.035 20 V CB -0.826 31.076 31.823 0.132 0.000 0.658 20 V HN 0.500 nan 8.190 nan 0.000 0.452 21 D N -0.283 120.066 120.400 -0.084 0.000 2.144 21 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 21 D C 2.265 178.502 176.300 -0.106 0.000 0.984 21 D CA 0.966 54.925 54.000 -0.069 0.000 0.834 21 D CB -0.075 40.699 40.800 -0.043 0.000 0.955 21 D HN 0.452 nan 8.370 nan 0.000 0.465 22 E N 0.287 120.346 120.200 -0.236 0.000 2.158 22 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 22 E C 1.841 178.360 176.600 -0.135 0.000 0.982 22 E CA 0.480 56.733 56.400 -0.245 0.000 0.823 22 E CB 0.221 29.602 29.700 -0.531 0.000 0.766 22 E HN 0.188 nan 8.360 nan 0.000 0.468 23 E N 1.650 121.785 120.200 -0.109 0.000 2.028 23 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 23 E C 1.715 178.319 176.600 0.006 0.000 0.988 23 E CA 1.105 57.491 56.400 -0.024 0.000 0.799 23 E CB -0.326 29.381 29.700 0.011 0.000 0.755 23 E HN 0.061 nan 8.360 nan 0.000 0.447 24 N N 0.671 119.373 118.700 0.003 0.000 2.258 24 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 24 N C 1.494 177.008 175.510 0.008 0.000 1.012 24 N CA 1.137 54.198 53.050 0.018 0.000 0.870 24 N CB -0.093 38.404 38.487 0.016 0.000 0.977 24 N HN 0.279 nan 8.380 nan 0.000 0.434 25 K N 0.554 120.950 120.400 -0.007 0.000 2.026 25 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 25 K C 2.047 178.646 176.600 -0.003 0.000 1.048 25 K CA 0.975 57.259 56.287 -0.005 0.000 0.929 25 K CB -0.108 32.385 32.500 -0.011 0.000 0.713 25 K HN 0.219 nan 8.250 nan 0.000 0.439 26 I N 0.092 120.660 120.570 -0.004 0.000 2.546 26 I HA -0.061 4.109 4.170 -0.000 0.000 0.255 26 I C 1.530 177.645 176.117 -0.004 0.000 1.163 26 I CA 0.828 62.126 61.300 -0.003 0.000 1.457 26 I CB -0.575 37.425 38.000 0.000 0.000 1.092 26 I HN 0.391 nan 8.210 nan 0.000 0.434 27 G N 1.007 109.814 108.800 0.011 0.000 2.186 27 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.266 27 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.266 27 G C 0.879 175.763 174.900 -0.027 0.000 0.982 27 G CA 0.892 45.997 45.100 0.008 0.000 0.670 27 G HN 0.324 nan 8.290 nan 0.000 0.533 28 Q N -0.822 118.935 119.800 -0.072 0.000 2.142 28 Q HA -0.162 4.178 4.340 -0.000 0.000 0.213 28 Q C 1.676 177.424 176.000 -0.419 0.000 1.004 28 Q CA 2.337 57.974 55.803 -0.277 0.000 0.883 28 Q CB -0.341 28.158 28.738 -0.399 0.000 0.939 28 Q HN 0.808 nan 8.270 nan 0.000 0.413 29 Y N -1.004 119.293 120.300 -0.005 0.000 2.625 29 Y HA 0.385 4.934 4.550 -0.001 0.000 0.285 29 Y C 1.251 177.150 175.900 -0.001 0.000 1.168 29 Y CA 0.096 58.194 58.100 -0.003 0.000 1.250 29 Y CB 0.283 38.741 38.460 -0.002 0.000 1.130 29 Y HN 0.244 nan 8.280 nan 0.000 0.526 30 G N 0.977 109.812 108.800 0.058 0.000 2.528 30 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.262 30 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.262 30 G C -0.395 174.546 174.900 0.067 0.000 1.200 30 G CA -0.132 44.998 45.100 0.049 0.000 0.951 30 G HN 0.366 nan 8.290 nan 0.000 0.566 31 R N -0.684 119.850 120.500 0.057 0.000 2.720 31 R HA 0.865 5.205 4.340 -0.000 0.000 0.272 31 R C -0.660 175.674 176.300 0.057 0.000 0.991 31 R CA -0.636 55.495 56.100 0.051 0.000 1.010 31 R CB 0.940 31.262 30.300 0.036 0.000 1.141 31 R HN 0.699 nan 8.270 nan 0.000 0.494 32 L N 0.680 121.935 121.223 0.054 0.000 2.445 32 L HA 0.430 4.770 4.340 -0.000 0.000 0.262 32 L C -0.554 176.352 176.870 0.061 0.000 0.974 32 L CA -0.875 53.995 54.840 0.051 0.000 0.822 32 L CB 2.456 44.543 42.059 0.047 0.000 1.339 32 L HN 0.581 nan 8.230 nan 0.000 0.409 33 T N 1.972 116.558 114.554 0.055 0.000 2.743 33 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 33 T C -0.354 174.409 174.700 0.106 0.000 0.945 33 T CA -0.218 61.928 62.100 0.077 0.000 1.030 33 T CB 0.071 68.967 68.868 0.047 0.000 0.912 33 T HN 0.324 nan 8.240 nan 0.000 0.483 34 F N 5.382 125.331 119.950 -0.002 0.000 2.485 34 F HA 0.313 4.840 4.527 0.000 0.000 0.327 34 F C 0.821 176.620 175.800 -0.002 0.000 1.203 34 F CA 0.442 58.440 58.000 -0.004 0.000 1.295 34 F CB 0.647 39.649 39.000 0.004 0.000 1.191 34 F HN 0.784 nan 8.300 nan 0.000 0.588 35 N N 0.165 118.282 118.700 -0.972 0.000 3.192 35 N HA 0.177 4.917 4.740 -0.000 0.000 0.293 35 N C -1.567 173.295 175.510 -1.080 0.000 1.008 35 N CA -0.386 52.238 53.050 -0.710 0.000 1.375 35 N CB 0.235 38.521 38.487 -0.336 0.000 1.032 35 N HN 0.582 nan 8.380 nan 0.000 1.227 36 K N 0.280 120.185 120.400 -0.824 0.000 2.536 36 K HA 0.647 4.967 4.320 -0.000 0.000 0.269 36 K C -1.829 174.607 176.600 -0.273 0.000 0.965 36 K CA -0.758 55.236 56.287 -0.489 0.000 0.860 36 K CB 2.204 34.568 32.500 -0.227 0.000 1.423 36 K HN -0.137 nan 8.250 nan 0.000 0.438 37 V N 3.831 123.703 119.914 -0.070 0.000 2.483 37 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 37 V C 0.012 176.097 176.094 -0.014 0.000 1.035 37 V CA -0.748 61.553 62.300 0.002 0.000 0.896 37 V CB 1.226 33.099 31.823 0.083 0.000 0.986 37 V HN 0.745 nan 8.190 nan 0.000 0.447 38 I N 1.868 122.427 120.570 -0.019 0.000 2.846 38 I HA 0.669 4.839 4.170 -0.000 0.000 0.307 38 I C -0.035 176.077 176.117 -0.007 0.000 1.053 38 I CA -1.120 60.169 61.300 -0.017 0.000 1.050 38 I CB 1.992 39.975 38.000 -0.028 0.000 1.239 38 I HN 0.543 nan 8.210 nan 0.000 0.439 39 R N 2.806 123.303 120.500 -0.005 0.000 2.784 39 R HA 0.338 4.678 4.340 -0.000 0.000 0.266 39 R C -2.081 174.218 176.300 -0.002 0.000 1.044 39 R CA -0.932 55.168 56.100 -0.001 0.000 1.151 39 R CB -0.362 29.938 30.300 0.000 0.000 1.037 39 R HN 0.562 nan 8.270 nan 0.000 0.478 40 P HA 0.164 nan 4.420 nan 0.000 0.279 40 P C -0.798 176.511 177.300 0.015 0.000 1.252 40 P CA -0.572 62.534 63.100 0.009 0.000 0.811 40 P CB 1.136 32.842 31.700 0.009 0.000 1.035 41 C N 2.722 122.031 119.300 0.014 0.000 2.435 41 C HA 0.778 5.238 4.460 -0.000 0.000 0.333 41 C C -0.272 174.742 174.990 0.041 0.000 1.202 41 C CA -0.379 58.647 59.018 0.014 0.000 1.830 41 C CB 0.372 28.099 27.740 -0.021 0.000 2.326 41 C HN 0.732 nan 8.230 nan 0.000 0.507 42 M N 4.943 124.587 119.600 0.073 0.000 2.204 42 M HA 0.501 4.981 4.480 -0.000 0.000 0.293 42 M C -1.041 175.327 176.300 0.113 0.000 0.994 42 M CA -0.183 55.213 55.300 0.160 0.000 0.925 42 M CB 1.103 33.846 32.600 0.239 0.000 1.577 42 M HN 0.691 nan 8.290 nan 0.000 0.439 43 K N 3.978 124.414 120.400 0.060 0.000 2.376 43 K HA 0.621 4.941 4.320 -0.000 0.000 0.257 43 K C -1.649 174.833 176.600 -0.197 0.000 0.939 43 K CA -0.611 55.633 56.287 -0.072 0.000 0.809 43 K CB 1.714 34.177 32.500 -0.061 0.000 1.121 43 K HN 0.613 nan 8.250 nan 0.000 0.425 44 K N 2.510 122.621 120.400 -0.482 0.000 2.221 44 K HA 0.394 4.714 4.320 -0.000 0.000 0.258 44 K C -1.127 175.228 176.600 -0.409 0.000 0.944 44 K CA -0.562 55.236 56.287 -0.816 0.000 0.823 44 K CB 1.696 33.208 32.500 -1.646 0.000 1.113 44 K HN 0.777 nan 8.250 nan 0.000 0.431 45 T N 4.523 118.919 114.554 -0.264 0.000 2.794 45 T HA 0.421 4.771 4.350 -0.000 0.000 0.280 45 T C 0.105 174.837 174.700 0.053 0.000 0.987 45 T CA -0.630 61.451 62.100 -0.032 0.000 0.993 45 T CB 0.587 69.529 68.868 0.123 0.000 0.939 45 T HN 0.415 nan 8.240 nan 0.000 0.449 46 I N 2.260 122.897 120.570 0.111 0.000 2.577 46 I HA 0.334 4.504 4.170 -0.000 0.000 0.305 46 I C -0.066 176.255 176.117 0.341 0.000 0.986 46 I CA -0.638 60.749 61.300 0.144 0.000 1.189 46 I CB 1.570 39.587 38.000 0.027 0.000 1.355 46 I HN 0.702 nan 8.210 nan 0.000 0.476 47 Y N 0.849 121.129 120.300 -0.034 0.000 2.494 47 Y HA 0.250 4.800 4.550 -0.000 0.000 0.271 47 Y C 0.561 176.454 175.900 -0.013 0.000 1.113 47 Y CA -0.081 58.006 58.100 -0.021 0.000 1.240 47 Y CB 0.829 39.280 38.460 -0.015 0.000 1.268 47 Y HN 0.414 nan 8.280 nan 0.000 0.510 48 E N 1.339 121.602 120.200 0.105 0.000 2.850 48 E HA 0.198 4.548 4.350 -0.000 0.000 0.368 48 E C -1.504 175.120 176.600 0.039 0.000 1.116 48 E CA 0.034 56.467 56.400 0.054 0.000 0.787 48 E CB -0.114 29.628 29.700 0.070 0.000 1.561 48 E HN 0.253 nan 8.360 nan 0.000 0.381 49 N N 0.525 119.239 118.700 0.025 0.000 2.431 49 N HA 0.406 5.146 4.740 -0.000 0.000 0.289 49 N C -0.109 175.410 175.510 0.015 0.000 1.277 49 N CA -0.276 52.787 53.050 0.022 0.000 0.972 49 N CB 0.694 39.191 38.487 0.017 0.000 1.143 49 N HN 0.203 nan 8.380 nan 0.000 0.578 50 E N 0.000 120.208 120.200 0.014 0.000 0.000 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 50 E CA 0.000 56.406 56.400 0.010 0.000 0.000 50 E CB 0.000 29.707 29.700 0.012 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000