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 4mon_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 0.000 174.796 174.900 -0.174 0.000 0.946 1 G CA 0.000 44.952 45.100 -0.247 0.000 0.502 2 E N 0.188 120.222 120.200 -0.277 0.000 2.231 2 E HA 0.490 4.840 4.350 0.000 0.000 0.277 2 E C -0.894 175.493 176.600 -0.355 0.000 0.999 2 E CA -0.475 55.854 56.400 -0.120 0.000 0.827 2 E CB 1.985 31.672 29.700 -0.022 0.000 1.101 2 E HN 0.374 nan 8.360 nan 0.000 0.393 3 W N 1.535 122.833 121.300 -0.003 0.000 2.587 3 W HA 0.264 4.924 4.660 -0.000 0.000 0.324 3 W C 0.068 176.592 176.519 0.007 0.000 1.040 3 W CA -0.507 56.837 57.345 -0.002 0.000 1.222 3 W CB 1.241 30.701 29.460 -0.000 0.000 1.381 3 W HN 0.387 nan 8.180 nan 0.000 0.483 4 E N 1.874 122.181 120.200 0.179 0.000 2.356 4 E HA 0.657 5.007 4.350 0.000 0.000 0.275 4 E C -1.171 175.508 176.600 0.132 0.000 0.904 4 E CA -1.029 55.448 56.400 0.128 0.000 0.757 4 E CB 2.064 31.800 29.700 0.061 0.000 1.232 4 E HN 0.301 nan 8.360 nan 0.000 0.442 5 I N 3.167 123.803 120.570 0.110 0.000 2.532 5 I HA 0.335 4.505 4.170 0.000 0.000 0.292 5 I C 0.374 176.539 176.117 0.081 0.000 1.014 5 I CA -0.670 60.690 61.300 0.099 0.000 1.340 5 I CB 0.711 38.758 38.000 0.079 0.000 1.422 5 I HN 0.564 nan 8.210 nan 0.000 0.528 6 I N 1.334 121.957 120.570 0.088 0.000 3.466 6 I HA 0.531 4.701 4.170 0.000 0.000 0.311 6 I C -1.080 175.088 176.117 0.085 0.000 1.155 6 I CA -0.907 60.442 61.300 0.081 0.000 0.959 6 I CB 1.506 39.563 38.000 0.095 0.000 1.332 6 I HN 0.578 nan 8.210 nan 0.000 0.483 7 D N 0.941 121.391 120.400 0.084 0.000 2.362 7 D HA 0.134 4.774 4.640 0.000 0.000 0.238 7 D C 0.036 176.401 176.300 0.108 0.000 1.212 7 D CA 0.037 54.087 54.000 0.083 0.000 0.902 7 D CB 0.890 41.733 40.800 0.072 0.000 1.180 7 D HN 0.422 nan 8.370 nan 0.000 0.445 8 I N 0.866 121.490 120.570 0.089 0.000 3.654 8 I HA 0.363 4.533 4.170 0.000 0.000 0.337 8 I C 0.911 177.085 176.117 0.096 0.000 1.568 8 I CA -0.213 61.142 61.300 0.092 0.000 1.115 8 I CB 0.315 38.357 38.000 0.070 0.000 1.300 8 I HN 0.599 nan 8.210 nan 0.000 0.471 9 G N 0.892 109.756 108.800 0.107 0.000 2.582 9 G HA2 0.300 4.260 3.960 0.000 0.000 0.232 9 G HA3 0.300 4.260 3.960 0.000 0.000 0.232 9 G C -1.719 173.251 174.900 0.118 0.000 1.458 9 G CA -0.359 44.800 45.100 0.098 0.000 1.062 9 G HN 0.106 nan 8.290 nan 0.000 0.566 10 P HA -0.069 nan 4.420 nan 0.000 0.212 10 P C 1.825 179.209 177.300 0.140 0.000 1.180 10 P CA 1.024 64.184 63.100 0.100 0.000 0.906 10 P CB -0.142 31.603 31.700 0.076 0.000 0.782 11 F N 0.060 120.005 119.950 -0.007 0.000 2.115 11 F HA -0.255 4.272 4.527 0.000 0.000 0.300 11 F C 2.038 177.836 175.800 -0.004 0.000 1.092 11 F CA 2.169 60.158 58.000 -0.017 0.000 1.245 11 F CB -1.471 37.518 39.000 -0.019 0.000 0.995 11 F HN -0.119 nan 8.300 nan 0.000 0.481 12 T N -0.090 114.589 114.554 0.208 0.000 2.857 12 T HA -0.133 4.217 4.350 0.000 0.000 0.266 12 T C 1.838 176.550 174.700 0.019 0.000 1.048 12 T CA 1.352 63.479 62.100 0.045 0.000 1.139 12 T CB -0.152 68.848 68.868 0.220 0.000 0.874 12 T HN 0.368 nan 8.240 nan 0.000 0.455 13 Q N 0.798 120.641 119.800 0.071 0.000 2.369 13 Q HA 0.064 4.404 4.340 0.000 0.000 0.206 13 Q C 1.950 177.903 176.000 -0.079 0.000 0.963 13 Q CA 0.743 56.609 55.803 0.105 0.000 0.894 13 Q CB -0.282 28.529 28.738 0.122 0.000 0.965 13 Q HN 0.671 nan 8.270 nan 0.000 0.475 14 N N 0.595 119.224 118.700 -0.118 0.000 2.216 14 N HA -0.055 4.685 4.740 0.000 0.000 0.183 14 N C 1.803 177.211 175.510 -0.169 0.000 1.017 14 N CA 0.622 53.566 53.050 -0.178 0.000 0.861 14 N CB 0.041 38.441 38.487 -0.145 0.000 0.986 14 N HN 0.235 nan 8.380 nan 0.000 0.428 15 L N -1.858 119.239 121.223 -0.210 0.000 2.554 15 L HA 0.315 4.655 4.340 0.000 0.000 0.226 15 L C 1.966 178.881 176.870 0.076 0.000 1.137 15 L CA 0.478 55.253 54.840 -0.108 0.000 0.863 15 L CB -0.637 41.265 42.059 -0.263 0.000 0.985 15 L HN -0.012 nan 8.230 nan 0.000 0.451 16 G N 0.969 109.832 108.800 0.104 0.000 2.404 16 G HA2 -0.194 3.766 3.960 0.000 0.000 0.213 16 G HA3 -0.194 3.766 3.960 0.000 0.000 0.213 16 G C 1.618 176.722 174.900 0.341 0.000 1.189 16 G CA 0.591 45.923 45.100 0.387 0.000 0.796 16 G HN 0.295 nan 8.290 nan 0.000 0.532 17 K N -0.273 119.978 120.400 -0.249 0.000 2.001 17 K HA -0.187 4.133 4.320 0.000 0.000 0.214 17 K C 2.205 178.787 176.600 -0.029 0.000 1.050 17 K CA 1.673 57.703 56.287 -0.428 0.000 0.934 17 K CB -0.451 31.692 32.500 -0.596 0.000 0.718 17 K HN 0.220 nan 8.250 nan 0.000 0.443 18 F N 1.454 121.324 119.950 -0.133 0.000 2.043 18 F HA -0.301 4.226 4.527 0.000 0.000 0.297 18 F C 2.129 177.917 175.800 -0.020 0.000 1.118 18 F CA 2.012 59.967 58.000 -0.075 0.000 1.202 18 F CB -0.911 38.036 39.000 -0.088 0.000 0.965 18 F HN 0.194 nan 8.300 nan 0.000 0.482 19 A N 0.211 123.061 122.820 0.051 0.000 1.881 19 A HA -0.268 4.052 4.320 0.000 0.000 0.219 19 A C 2.320 179.855 177.584 -0.080 0.000 1.215 19 A CA 2.870 54.884 52.037 -0.038 0.000 0.648 19 A CB -1.602 17.460 19.000 0.103 0.000 0.832 19 A HN 0.346 nan 8.150 nan 0.000 0.455 20 V N 0.208 120.150 119.914 0.046 0.000 2.626 20 V HA -0.187 3.933 4.120 0.000 0.000 0.252 20 V C 1.980 178.062 176.094 -0.020 0.000 1.067 20 V CA 2.190 64.522 62.300 0.052 0.000 1.081 20 V CB -0.708 31.224 31.823 0.182 0.000 0.686 20 V HN 0.508 nan 8.190 nan 0.000 0.468 21 D N -0.613 119.740 120.400 -0.080 0.000 2.183 21 D HA -0.076 4.564 4.640 0.000 0.000 0.205 21 D C 2.272 178.473 176.300 -0.164 0.000 0.962 21 D CA 0.674 54.615 54.000 -0.098 0.000 0.849 21 D CB 0.012 40.763 40.800 -0.082 0.000 0.978 21 D HN 0.392 nan 8.370 nan 0.000 0.488 22 E N 0.566 120.575 120.200 -0.318 0.000 2.150 22 E HA -0.164 4.186 4.350 0.000 0.000 0.193 22 E C 1.799 178.295 176.600 -0.173 0.000 0.985 22 E CA 0.603 56.814 56.400 -0.315 0.000 0.814 22 E CB 0.201 29.550 29.700 -0.584 0.000 0.752 22 E HN 0.226 nan 8.360 nan 0.000 0.466 23 E N 1.227 121.344 120.200 -0.138 0.000 2.107 23 E HA -0.131 4.219 4.350 0.000 0.000 0.191 23 E C 1.632 178.215 176.600 -0.029 0.000 0.982 23 E CA 1.089 57.453 56.400 -0.062 0.000 0.809 23 E CB -0.072 29.607 29.700 -0.035 0.000 0.756 23 E HN 0.037 nan 8.360 nan 0.000 0.459 24 N N 0.238 118.917 118.700 -0.035 0.000 2.331 24 N HA -0.070 4.670 4.740 0.000 0.000 0.180 24 N C 1.310 176.807 175.510 -0.021 0.000 1.019 24 N CA 0.686 53.727 53.050 -0.014 0.000 0.881 24 N CB -0.030 38.450 38.487 -0.011 0.000 0.972 24 N HN 0.161 nan 8.380 nan 0.000 0.435 25 K N 0.829 121.202 120.400 -0.045 0.000 1.979 25 K HA 0.040 4.360 4.320 0.000 0.000 0.213 25 K C 1.634 178.214 176.600 -0.034 0.000 1.036 25 K CA 0.909 57.170 56.287 -0.044 0.000 0.954 25 K CB -0.164 32.295 32.500 -0.068 0.000 0.743 25 K HN 0.191 nan 8.250 nan 0.000 0.443 26 I N -1.034 119.511 120.570 -0.043 0.000 3.810 26 I HA 0.241 4.411 4.170 0.000 0.000 0.322 26 I C 0.506 176.613 176.117 -0.016 0.000 1.288 26 I CA -0.456 60.826 61.300 -0.029 0.000 1.143 26 I CB 0.026 38.007 38.000 -0.033 0.000 1.012 26 I HN -0.054 nan 8.210 nan 0.000 0.423 27 G N 1.909 110.706 108.800 -0.004 0.000 2.364 27 G HA2 0.194 4.154 3.960 0.000 0.000 0.267 27 G HA3 0.194 4.154 3.960 0.000 0.000 0.267 27 G C 0.562 175.481 174.900 0.031 0.000 1.233 27 G CA -0.410 44.711 45.100 0.036 0.000 0.885 27 G HN 0.447 nan 8.290 nan 0.000 0.490 28 Q N 1.776 121.588 119.800 0.019 0.000 2.466 28 Q HA 0.066 4.406 4.340 0.000 0.000 0.210 28 Q C -0.346 175.497 176.000 -0.263 0.000 0.961 28 Q CA 0.655 56.380 55.803 -0.129 0.000 0.953 28 Q CB 0.052 28.658 28.738 -0.220 0.000 1.011 28 Q HN 0.739 nan 8.270 nan 0.000 0.516 29 Y N -0.085 120.206 120.300 -0.013 0.000 3.257 29 Y HA 0.534 5.084 4.550 -0.000 0.000 0.292 29 Y C 1.025 176.917 175.900 -0.012 0.000 1.790 29 Y CA -1.207 56.886 58.100 -0.012 0.000 1.007 29 Y CB -0.199 38.254 38.460 -0.011 0.000 1.436 29 Y HN -0.059 nan 8.280 nan 0.000 0.592 30 G N 1.178 110.105 108.800 0.212 0.000 2.398 30 G HA2 0.341 4.301 3.960 0.000 0.000 0.246 30 G HA3 0.341 4.301 3.960 0.000 0.000 0.246 30 G C -0.579 174.358 174.900 0.061 0.000 1.289 30 G CA -0.599 44.559 45.100 0.095 0.000 0.869 30 G HN 0.324 nan 8.290 nan 0.000 0.543 31 R N 1.176 121.699 120.500 0.038 0.000 2.390 31 R HA 0.354 4.694 4.340 0.000 0.000 0.291 31 R C -0.269 176.041 176.300 0.017 0.000 1.070 31 R CA -0.366 55.748 56.100 0.025 0.000 1.014 31 R CB 0.891 31.202 30.300 0.019 0.000 1.007 31 R HN 0.358 nan 8.270 nan 0.000 0.466 32 L N 0.498 121.731 121.223 0.016 0.000 2.335 32 L HA 0.557 4.897 4.340 0.000 0.000 0.268 32 L C 0.262 177.149 176.870 0.029 0.000 1.016 32 L CA -0.777 54.070 54.840 0.012 0.000 0.805 32 L CB 1.511 43.571 42.059 0.002 0.000 1.311 32 L HN 0.442 nan 8.230 nan 0.000 0.456 33 T N 0.547 115.119 114.554 0.030 0.000 2.815 33 T HA 0.366 4.716 4.350 0.000 0.000 0.289 33 T C -0.639 174.107 174.700 0.077 0.000 1.000 33 T CA -0.276 61.859 62.100 0.060 0.000 0.958 33 T CB 0.506 69.398 68.868 0.040 0.000 0.944 33 T HN 0.292 nan 8.240 nan 0.000 0.442 34 F N 3.556 123.502 119.950 -0.007 0.000 2.563 34 F HA 0.183 4.710 4.527 -0.000 0.000 0.363 34 F C 0.943 176.743 175.800 -0.001 0.000 1.123 34 F CA 0.630 58.627 58.000 -0.005 0.000 1.307 34 F CB 0.424 39.423 39.000 -0.002 0.000 1.115 34 F HN 0.667 nan 8.300 nan 0.000 0.592 35 N N 2.699 120.996 118.700 -0.672 0.000 2.979 35 N HA 0.259 4.999 4.740 0.000 0.000 0.247 35 N C -1.137 174.132 175.510 -0.401 0.000 1.012 35 N CA -0.496 52.356 53.050 -0.330 0.000 1.061 35 N CB 0.495 38.835 38.487 -0.246 0.000 1.677 35 N HN 0.389 nan 8.380 nan 0.000 0.558 36 K N 0.487 120.430 120.400 -0.762 0.000 2.597 36 K HA 0.420 4.740 4.320 0.000 0.000 0.282 36 K C -1.845 174.579 176.600 -0.293 0.000 0.975 36 K CA -0.554 55.549 56.287 -0.307 0.000 0.867 36 K CB 3.222 35.662 32.500 -0.099 0.000 1.465 36 K HN -0.233 nan 8.250 nan 0.000 0.417 37 V N 3.377 123.307 119.914 0.027 0.000 2.347 37 V HA 0.378 4.498 4.120 0.000 0.000 0.280 37 V C -0.130 175.989 176.094 0.042 0.000 1.021 37 V CA -0.624 61.712 62.300 0.061 0.000 0.847 37 V CB 0.580 32.496 31.823 0.156 0.000 0.990 37 V HN 0.606 nan 8.190 nan 0.000 0.444 38 I N 3.095 123.671 120.570 0.010 0.000 3.204 38 I HA 0.702 4.872 4.170 0.000 0.000 0.313 38 I C 0.256 176.390 176.117 0.029 0.000 1.082 38 I CA -1.014 60.295 61.300 0.015 0.000 1.033 38 I CB 0.759 38.755 38.000 -0.007 0.000 1.304 38 I HN 0.319 nan 8.210 nan 0.000 0.536 39 R N 1.409 121.925 120.500 0.026 0.000 2.404 39 R HA 0.549 4.889 4.340 0.000 0.000 0.291 39 R C -2.279 174.034 176.300 0.022 0.000 1.025 39 R CA -1.318 54.801 56.100 0.031 0.000 0.991 39 R CB 0.430 30.748 30.300 0.030 0.000 1.053 39 R HN 0.600 nan 8.270 nan 0.000 0.479 40 P HA 0.246 nan 4.420 nan 0.000 0.290 40 P C -1.116 176.215 177.300 0.052 0.000 1.275 40 P CA -0.669 62.454 63.100 0.039 0.000 0.841 40 P CB 1.341 33.062 31.700 0.035 0.000 1.042 41 C N 4.724 124.064 119.300 0.067 0.000 2.417 41 C HA 0.774 5.234 4.460 0.000 0.000 0.324 41 C C -0.462 174.590 174.990 0.103 0.000 1.240 41 C CA -0.548 58.520 59.018 0.083 0.000 1.632 41 C CB -0.031 27.761 27.740 0.087 0.000 2.241 41 C HN 0.559 nan 8.230 nan 0.000 0.499 42 M N 4.968 124.642 119.600 0.124 0.000 2.591 42 M HA 0.525 5.005 4.480 0.000 0.000 0.306 42 M C -0.766 175.620 176.300 0.143 0.000 1.190 42 M CA -0.452 54.946 55.300 0.163 0.000 0.889 42 M CB 2.273 35.021 32.600 0.246 0.000 1.728 42 M HN 0.634 nan 8.290 nan 0.000 0.458 43 K N 2.555 123.024 120.400 0.114 0.000 2.471 43 K HA 0.428 4.748 4.320 0.000 0.000 0.252 43 K C -1.357 175.144 176.600 -0.167 0.000 0.938 43 K CA -0.488 55.802 56.287 0.005 0.000 0.796 43 K CB 2.013 34.528 32.500 0.024 0.000 1.161 43 K HN 0.561 nan 8.250 nan 0.000 0.425 44 K N 1.846 122.002 120.400 -0.407 0.000 2.358 44 K HA 0.347 4.667 4.320 0.000 0.000 0.260 44 K C -1.048 175.185 176.600 -0.612 0.000 0.956 44 K CA -0.220 55.512 56.287 -0.924 0.000 0.834 44 K CB 1.387 32.915 32.500 -1.621 0.000 1.102 44 K HN 0.341 nan 8.250 nan 0.000 0.431 45 T N 5.254 119.470 114.554 -0.564 0.000 2.856 45 T HA 0.526 4.876 4.350 0.000 0.000 0.292 45 T C 0.072 174.359 174.700 -0.688 0.000 0.980 45 T CA -0.294 61.527 62.100 -0.466 0.000 1.091 45 T CB 0.177 68.855 68.868 -0.316 0.000 0.936 45 T HN 0.538 nan 8.240 nan 0.000 0.503 46 I N 2.225 122.388 120.570 -0.677 0.000 2.934 46 I HA 0.651 4.821 4.170 0.000 0.000 0.306 46 I C -1.117 174.583 176.117 -0.695 0.000 1.110 46 I CA -1.046 59.828 61.300 -0.711 0.000 1.019 46 I CB 1.957 39.762 38.000 -0.326 0.000 1.227 46 I HN 0.592 nan 8.210 nan 0.000 0.434 47 Y N 0.194 120.470 120.300 -0.041 0.000 2.967 47 Y HA 0.335 4.885 4.550 0.000 0.000 0.311 47 Y C 0.712 176.604 175.900 -0.013 0.000 1.555 47 Y CA -0.993 57.093 58.100 -0.025 0.000 1.084 47 Y CB 0.356 38.803 38.460 -0.022 0.000 1.508 47 Y HN 0.545 nan 8.280 nan 0.000 0.457 48 E N 0.404 120.715 120.200 0.185 0.000 2.162 48 E HA 0.042 4.392 4.350 0.000 0.000 0.193 48 E C -0.540 176.121 176.600 0.102 0.000 0.953 48 E CA 0.773 57.233 56.400 0.099 0.000 0.849 48 E CB -0.026 29.713 29.700 0.066 0.000 0.810 48 E HN 0.804 nan 8.360 nan 0.000 0.470 49 N N 2.596 121.366 118.700 0.117 0.000 2.714 49 N HA -0.168 4.572 4.740 0.000 0.000 0.253 49 N C -1.043 174.502 175.510 0.058 0.000 1.024 49 N CA 0.567 53.672 53.050 0.091 0.000 0.726 49 N CB -0.811 37.758 38.487 0.137 0.000 0.908 49 N HN 0.406 nan 8.380 nan 0.000 0.542 50 E N 0.000 120.225 120.200 0.042 0.000 0.000 50 E HA 0.000 4.350 4.350 0.000 0.000 0.000 50 E CA 0.000 56.418 56.400 0.030 0.000 0.000 50 E CB 0.000 29.713 29.700 0.022 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000