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_H 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 0.000 175.019 174.900 0.199 0.000 0.946 1 G CA 0.000 45.195 45.100 0.159 0.000 0.502 2 E N -0.336 120.020 120.200 0.260 0.000 2.349 2 E HA 0.460 4.809 4.350 -0.000 0.000 0.262 2 E C -1.337 175.368 176.600 0.174 0.000 1.088 2 E CA -0.511 56.032 56.400 0.238 0.000 0.899 2 E CB 1.098 30.941 29.700 0.238 0.000 1.044 2 E HN 0.323 nan 8.360 nan 0.000 0.420 3 W N 0.734 122.081 121.300 0.078 0.000 2.962 3 W HA 0.320 4.980 4.660 -0.000 0.000 0.341 3 W C -0.676 175.872 176.519 0.049 0.000 1.155 3 W CA -0.296 57.084 57.345 0.059 0.000 1.165 3 W CB 1.493 30.980 29.460 0.045 0.000 1.435 3 W HN 0.469 nan 8.180 nan 0.000 0.546 4 E N 0.641 121.023 120.200 0.303 0.000 2.389 4 E HA 0.413 4.763 4.350 -0.000 0.000 0.281 4 E C -1.536 175.164 176.600 0.167 0.000 1.072 4 E CA -0.938 55.574 56.400 0.187 0.000 0.845 4 E CB 1.244 31.017 29.700 0.122 0.000 1.239 4 E HN 0.307 nan 8.360 nan 0.000 0.434 5 I N 2.603 123.247 120.570 0.124 0.000 2.428 5 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 5 I C 0.382 176.552 176.117 0.087 0.000 1.019 5 I CA -0.796 60.567 61.300 0.105 0.000 1.351 5 I CB 0.489 38.536 38.000 0.079 0.000 1.412 5 I HN 0.503 nan 8.210 nan 0.000 0.513 6 I N 1.536 122.158 120.570 0.087 0.000 2.693 6 I HA 0.584 4.753 4.170 -0.000 0.000 0.303 6 I C -0.828 175.335 176.117 0.077 0.000 1.025 6 I CA -0.801 60.549 61.300 0.084 0.000 1.086 6 I CB 2.074 40.135 38.000 0.101 0.000 1.268 6 I HN 0.444 nan 8.210 nan 0.000 0.440 7 D N 4.141 124.586 120.400 0.075 0.000 2.225 7 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 7 D C 0.883 177.229 176.300 0.077 0.000 1.052 7 D CA -0.786 53.252 54.000 0.065 0.000 0.909 7 D CB 1.349 42.180 40.800 0.053 0.000 1.186 7 D HN 0.656 nan 8.370 nan 0.000 0.431 8 I N 0.920 121.528 120.570 0.064 0.000 3.264 8 I HA 0.251 4.421 4.170 -0.000 0.000 0.310 8 I C 0.776 176.940 176.117 0.077 0.000 1.072 8 I CA -0.611 60.729 61.300 0.067 0.000 1.422 8 I CB -1.232 36.797 38.000 0.049 0.000 1.068 8 I HN 0.185 nan 8.210 nan 0.000 0.635 9 G N 2.794 111.651 108.800 0.094 0.000 2.683 9 G HA2 0.204 4.164 3.960 -0.000 0.000 0.260 9 G HA3 0.204 4.164 3.960 -0.000 0.000 0.260 9 G C -1.093 173.879 174.900 0.120 0.000 1.238 9 G CA -0.774 44.383 45.100 0.095 0.000 0.934 9 G HN 0.264 nan 8.290 nan 0.000 0.534 10 P HA -0.229 nan 4.420 nan 0.000 0.217 10 P C 1.633 179.034 177.300 0.169 0.000 1.148 10 P CA 1.007 64.176 63.100 0.114 0.000 0.828 10 P CB 0.020 31.771 31.700 0.085 0.000 0.783 11 F N 1.611 121.563 119.950 0.004 0.000 2.095 11 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 11 F C 2.117 177.919 175.800 0.004 0.000 1.104 11 F CA 1.976 59.971 58.000 -0.008 0.000 1.232 11 F CB -1.351 37.641 39.000 -0.014 0.000 0.987 11 F HN -0.119 nan 8.300 nan 0.000 0.475 12 T N 0.531 115.100 114.554 0.024 0.000 2.881 12 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 12 T C 1.846 176.544 174.700 -0.004 0.000 1.068 12 T CA 1.301 63.357 62.100 -0.073 0.000 1.131 12 T CB -0.140 68.752 68.868 0.040 0.000 0.871 12 T HN 0.296 nan 8.240 nan 0.000 0.479 13 Q N 1.108 120.947 119.800 0.064 0.000 2.083 13 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 13 Q C 2.212 178.237 176.000 0.042 0.000 0.969 13 Q CA 0.998 56.885 55.803 0.140 0.000 0.838 13 Q CB -0.506 28.322 28.738 0.150 0.000 0.900 13 Q HN 0.453 nan 8.270 nan 0.000 0.436 14 N N 0.896 119.573 118.700 -0.038 0.000 2.142 14 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 14 N C 1.994 177.442 175.510 -0.102 0.000 1.023 14 N CA 0.666 53.653 53.050 -0.104 0.000 0.852 14 N CB -0.407 38.034 38.487 -0.076 0.000 0.998 14 N HN 0.172 nan 8.380 nan 0.000 0.424 15 L N 0.282 121.408 121.223 -0.162 0.000 2.043 15 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 15 L C 2.316 179.225 176.870 0.066 0.000 1.075 15 L CA 1.525 56.299 54.840 -0.110 0.000 0.752 15 L CB -0.894 41.028 42.059 -0.228 0.000 0.891 15 L HN 0.260 nan 8.230 nan 0.000 0.432 16 G N -0.551 108.314 108.800 0.110 0.000 2.422 16 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 16 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 16 G C 1.702 176.774 174.900 0.287 0.000 1.146 16 G CA 0.482 45.748 45.100 0.277 0.000 0.769 16 G HN 0.295 nan 8.290 nan 0.000 0.547 17 K N -0.554 119.802 120.400 -0.073 0.000 1.984 17 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 17 K C 2.140 178.731 176.600 -0.015 0.000 1.046 17 K CA 1.110 57.211 56.287 -0.310 0.000 0.934 17 K CB -0.423 31.805 32.500 -0.453 0.000 0.717 17 K HN 0.261 nan 8.250 nan 0.000 0.438 18 F N 2.047 121.929 119.950 -0.115 0.000 2.045 18 F HA -0.359 4.168 4.527 -0.000 0.000 0.297 18 F C 2.236 178.019 175.800 -0.029 0.000 1.114 18 F CA 1.836 59.795 58.000 -0.068 0.000 1.207 18 F CB -0.796 38.159 39.000 -0.074 0.000 0.964 18 F HN 0.077 nan 8.300 nan 0.000 0.486 19 A N -0.023 122.824 122.820 0.045 0.000 1.896 19 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 19 A C 2.317 179.862 177.584 -0.066 0.000 1.206 19 A CA 2.927 54.933 52.037 -0.051 0.000 0.647 19 A CB -1.567 17.467 19.000 0.058 0.000 0.828 19 A HN 0.358 nan 8.150 nan 0.000 0.455 20 V N 0.437 120.367 119.914 0.026 0.000 2.358 20 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 20 V C 2.097 178.180 176.094 -0.018 0.000 1.047 20 V CA 2.146 64.468 62.300 0.036 0.000 1.035 20 V CB -0.851 31.064 31.823 0.154 0.000 0.658 20 V HN 0.521 nan 8.190 nan 0.000 0.452 21 D N -0.283 120.087 120.400 -0.050 0.000 2.123 21 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 21 D C 2.248 178.470 176.300 -0.129 0.000 0.976 21 D CA 0.892 54.850 54.000 -0.069 0.000 0.831 21 D CB -0.168 40.599 40.800 -0.056 0.000 0.974 21 D HN 0.400 nan 8.370 nan 0.000 0.469 22 E N 0.569 120.613 120.200 -0.260 0.000 2.106 22 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 22 E C 1.923 178.430 176.600 -0.156 0.000 0.984 22 E CA 0.645 56.871 56.400 -0.290 0.000 0.806 22 E CB 0.080 29.450 29.700 -0.550 0.000 0.750 22 E HN 0.211 nan 8.360 nan 0.000 0.458 23 E N 1.284 121.417 120.200 -0.112 0.000 2.150 23 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 23 E C 1.611 178.208 176.600 -0.005 0.000 0.985 23 E CA 0.792 57.173 56.400 -0.032 0.000 0.814 23 E CB -0.188 29.509 29.700 -0.004 0.000 0.752 23 E HN 0.068 nan 8.360 nan 0.000 0.466 24 N N 0.538 119.228 118.700 -0.017 0.000 2.364 24 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 24 N C 1.167 176.672 175.510 -0.009 0.000 1.022 24 N CA 0.879 53.928 53.050 -0.001 0.000 0.883 24 N CB -0.025 38.460 38.487 -0.003 0.000 0.965 24 N HN 0.273 nan 8.380 nan 0.000 0.438 25 K N 0.310 120.693 120.400 -0.028 0.000 2.296 25 K HA 0.120 4.440 4.320 -0.000 0.000 0.200 25 K C 1.508 178.099 176.600 -0.014 0.000 1.048 25 K CA 0.553 56.826 56.287 -0.024 0.000 0.966 25 K CB 0.214 32.692 32.500 -0.038 0.000 0.754 25 K HN 0.260 nan 8.250 nan 0.000 0.466 26 I N -0.120 120.445 120.570 -0.008 0.000 3.684 26 I HA 0.093 4.263 4.170 -0.000 0.000 0.304 26 I C 1.299 177.421 176.117 0.007 0.000 1.278 26 I CA 0.248 61.548 61.300 -0.000 0.000 1.272 26 I CB -0.603 37.402 38.000 0.008 0.000 1.029 26 I HN 0.196 nan 8.210 nan 0.000 0.458 27 G N 2.071 110.882 108.800 0.018 0.000 2.271 27 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.277 27 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.277 27 G C 1.062 175.965 174.900 0.005 0.000 1.004 27 G CA 1.309 46.420 45.100 0.018 0.000 0.679 27 G HN 0.423 nan 8.290 nan 0.000 0.540 28 Q N -1.111 118.682 119.800 -0.012 0.000 2.248 28 Q HA -0.060 4.279 4.340 -0.000 0.000 0.208 28 Q C 1.227 177.043 176.000 -0.307 0.000 0.984 28 Q CA 1.709 57.411 55.803 -0.168 0.000 0.875 28 Q CB -0.208 28.399 28.738 -0.219 0.000 0.910 28 Q HN 0.795 nan 8.270 nan 0.000 0.433 29 Y N -1.620 118.675 120.300 -0.009 0.000 2.715 29 Y HA 0.414 4.964 4.550 -0.000 0.000 0.255 29 Y C 0.998 176.894 175.900 -0.006 0.000 1.139 29 Y CA -0.101 57.994 58.100 -0.007 0.000 1.151 29 Y CB 0.676 39.132 38.460 -0.007 0.000 1.201 29 Y HN 0.158 nan 8.280 nan 0.000 0.556 30 G N 1.408 110.258 108.800 0.084 0.000 2.527 30 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.268 30 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.268 30 G C -0.547 174.391 174.900 0.064 0.000 1.175 30 G CA -0.221 44.913 45.100 0.057 0.000 0.962 30 G HN 0.310 nan 8.290 nan 0.000 0.560 31 R N -0.343 120.187 120.500 0.050 0.000 2.494 31 R HA 0.790 5.130 4.340 -0.000 0.000 0.305 31 R C -0.592 175.731 176.300 0.039 0.000 0.959 31 R CA -0.624 55.500 56.100 0.041 0.000 0.864 31 R CB 0.949 31.266 30.300 0.028 0.000 1.159 31 R HN 0.622 nan 8.270 nan 0.000 0.446 32 L N 1.639 122.883 121.223 0.036 0.000 2.354 32 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 32 L C -0.046 176.848 176.870 0.041 0.000 1.005 32 L CA -0.971 53.886 54.840 0.027 0.000 0.819 32 L CB 2.296 44.361 42.059 0.009 0.000 1.311 32 L HN 0.561 nan 8.230 nan 0.000 0.423 33 T N 1.281 115.857 114.554 0.038 0.000 2.794 33 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 33 T C -0.629 174.119 174.700 0.081 0.000 0.987 33 T CA -0.383 61.758 62.100 0.067 0.000 0.993 33 T CB 0.406 69.303 68.868 0.048 0.000 0.939 33 T HN 0.309 nan 8.240 nan 0.000 0.449 34 F N 5.144 125.087 119.950 -0.012 0.000 2.529 34 F HA 0.304 4.830 4.527 -0.000 0.000 0.365 34 F C 0.852 176.646 175.800 -0.010 0.000 1.102 34 F CA 0.519 58.511 58.000 -0.013 0.000 1.271 34 F CB 0.494 39.490 39.000 -0.006 0.000 1.120 34 F HN 0.814 nan 8.300 nan 0.000 0.579 35 N N 2.425 120.607 118.700 -0.863 0.000 3.046 35 N HA 0.230 4.970 4.740 -0.000 0.000 0.240 35 N C -1.341 173.658 175.510 -0.852 0.000 1.017 35 N CA -0.405 52.270 53.050 -0.626 0.000 1.126 35 N CB 0.364 38.654 38.487 -0.329 0.000 1.642 35 N HN 0.557 nan 8.380 nan 0.000 0.548 36 K N -0.180 119.748 120.400 -0.786 0.000 2.622 36 K HA 0.382 4.702 4.320 -0.000 0.000 0.273 36 K C -1.912 174.548 176.600 -0.233 0.000 0.957 36 K CA -0.744 55.288 56.287 -0.424 0.000 0.861 36 K CB 1.516 33.907 32.500 -0.183 0.000 1.405 36 K HN -0.210 nan 8.250 nan 0.000 0.406 37 V N 3.356 123.232 119.914 -0.063 0.000 2.481 37 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 37 V C 0.265 176.354 176.094 -0.009 0.000 1.042 37 V CA -0.531 61.760 62.300 -0.014 0.000 0.928 37 V CB 0.841 32.693 31.823 0.048 0.000 0.986 37 V HN 0.763 nan 8.190 nan 0.000 0.462 38 I N 1.467 122.030 120.570 -0.013 0.000 2.957 38 I HA 0.701 4.871 4.170 -0.000 0.000 0.310 38 I C -0.065 176.055 176.117 0.006 0.000 1.063 38 I CA -1.322 59.974 61.300 -0.008 0.000 1.033 38 I CB 1.870 39.858 38.000 -0.021 0.000 1.230 38 I HN 0.435 nan 8.210 nan 0.000 0.447 39 R N 2.421 122.927 120.500 0.010 0.000 2.643 39 R HA 0.382 4.722 4.340 -0.000 0.000 0.270 39 R C -2.158 174.150 176.300 0.014 0.000 1.061 39 R CA -1.099 55.011 56.100 0.018 0.000 1.107 39 R CB -0.271 30.040 30.300 0.017 0.000 0.999 39 R HN 0.547 nan 8.270 nan 0.000 0.460 40 P HA 0.284 nan 4.420 nan 0.000 0.281 40 P C -0.905 176.420 177.300 0.042 0.000 1.281 40 P CA -0.627 62.493 63.100 0.033 0.000 0.811 40 P CB 1.187 32.907 31.700 0.033 0.000 1.154 41 C N 1.008 120.343 119.300 0.058 0.000 2.888 41 C HA 0.830 5.290 4.460 -0.000 0.000 0.308 41 C C -1.122 173.925 174.990 0.095 0.000 1.213 41 C CA -0.412 58.646 59.018 0.066 0.000 1.461 41 C CB 0.753 28.524 27.740 0.053 0.000 1.934 41 C HN 0.740 nan 8.230 nan 0.000 0.474 42 M N 4.982 124.657 119.600 0.124 0.000 2.271 42 M HA 0.575 5.055 4.480 -0.000 0.000 0.285 42 M C -1.311 175.082 176.300 0.154 0.000 1.059 42 M CA -0.131 55.287 55.300 0.198 0.000 0.940 42 M CB 1.392 34.148 32.600 0.260 0.000 1.636 42 M HN 0.763 nan 8.290 nan 0.000 0.460 43 K N 3.934 124.393 120.400 0.098 0.000 2.345 43 K HA 0.634 4.954 4.320 -0.000 0.000 0.255 43 K C -1.643 174.854 176.600 -0.172 0.000 0.934 43 K CA -0.679 55.586 56.287 -0.037 0.000 0.801 43 K CB 1.853 34.352 32.500 -0.002 0.000 1.137 43 K HN 0.625 nan 8.250 nan 0.000 0.424 44 K N 2.648 122.768 120.400 -0.466 0.000 2.164 44 K HA 0.371 4.691 4.320 -0.000 0.000 0.258 44 K C -1.118 175.236 176.600 -0.411 0.000 0.951 44 K CA -0.507 55.322 56.287 -0.765 0.000 0.844 44 K CB 1.622 33.130 32.500 -1.654 0.000 1.099 44 K HN 0.812 nan 8.250 nan 0.000 0.435 45 T N 4.097 118.480 114.554 -0.286 0.000 2.824 45 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 45 T C -0.035 174.612 174.700 -0.087 0.000 0.995 45 T CA -0.610 61.358 62.100 -0.221 0.000 1.009 45 T CB 0.796 69.478 68.868 -0.309 0.000 0.955 45 T HN 0.469 nan 8.240 nan 0.000 0.452 46 I N 3.287 123.791 120.570 -0.111 0.000 2.410 46 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 46 I C -1.067 175.081 176.117 0.052 0.000 1.009 46 I CA -0.959 60.369 61.300 0.048 0.000 1.111 46 I CB 0.962 38.950 38.000 -0.021 0.000 1.262 46 I HN 0.556 nan 8.210 nan 0.000 0.443 47 Y N 3.276 123.559 120.300 -0.028 0.000 2.419 47 Y HA 0.226 4.776 4.550 -0.000 0.000 0.328 47 Y C 0.752 176.644 175.900 -0.012 0.000 1.162 47 Y CA -1.865 56.224 58.100 -0.019 0.000 1.174 47 Y CB 0.515 38.968 38.460 -0.012 0.000 1.228 47 Y HN 0.514 nan 8.280 nan 0.000 0.473 48 E N 2.204 122.481 120.200 0.130 0.000 3.622 48 E HA -0.251 4.099 4.350 -0.000 0.000 0.240 48 E C -0.818 175.822 176.600 0.066 0.000 0.889 48 E CA 0.118 56.562 56.400 0.073 0.000 0.938 48 E CB -0.212 29.523 29.700 0.059 0.000 0.871 48 E HN 0.498 nan 8.360 nan 0.000 0.576 49 N N 5.393 124.123 118.700 0.049 0.000 2.868 49 N HA 0.131 4.871 4.740 -0.000 0.000 0.252 49 N C -0.981 174.545 175.510 0.027 0.000 1.130 49 N CA 0.153 53.225 53.050 0.038 0.000 1.026 49 N CB 0.320 38.828 38.487 0.034 0.000 1.335 49 N HN 0.686 nan 8.380 nan 0.000 0.516 50 E N 0.000 120.215 120.200 0.025 0.000 0.000 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 50 E CA 0.000 56.411 56.400 0.019 0.000 0.000 50 E CB 0.000 29.710 29.700 0.016 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000