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 2ifm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 V N 1.671 121.586 119.914 0.001 0.000 2.219 2 V HA -0.226 3.885 4.120 -0.015 0.000 0.248 2 V C 2.865 178.960 176.094 0.001 0.000 1.053 2 V CA 2.416 64.716 62.300 0.001 0.000 1.009 2 V CB -1.105 30.718 31.823 0.001 0.000 0.636 2 V HN 0.726 nan 8.190 nan 0.000 0.445 3 I N 0.581 121.152 120.570 0.001 0.000 2.118 3 I HA -0.280 3.881 4.170 -0.015 0.000 0.241 3 I C 2.412 178.529 176.117 0.001 0.000 1.070 3 I CA 1.966 63.267 61.300 0.001 0.000 1.327 3 I CB -0.828 37.172 38.000 0.001 0.000 1.034 3 I HN 0.354 nan 8.210 nan 0.000 0.405 4 D N 0.462 120.863 120.400 0.001 0.000 2.116 4 D HA -0.180 4.451 4.640 -0.015 0.000 0.193 4 D C 2.184 178.485 176.300 0.001 0.000 0.998 4 D CA 1.915 55.916 54.000 0.001 0.000 0.836 4 D CB -0.659 40.142 40.800 0.001 0.000 0.951 4 D HN 0.314 nan 8.370 nan 0.000 0.449 5 T N 0.484 115.039 114.554 0.001 0.000 2.904 5 T HA -0.063 4.278 4.350 -0.015 0.000 0.267 5 T C 2.192 176.893 174.700 0.001 0.000 1.059 5 T CA 0.936 63.037 62.100 0.001 0.000 1.137 5 T CB -0.073 68.795 68.868 0.001 0.000 0.879 5 T HN 0.043 nan 8.240 nan 0.000 0.467 6 S N 1.651 117.352 115.700 0.001 0.000 2.359 6 S HA -0.133 4.328 4.470 -0.015 0.000 0.224 6 S C 2.528 177.129 174.600 0.002 0.000 1.035 6 S CA 1.118 59.319 58.200 0.001 0.000 1.018 6 S CB -0.593 62.608 63.200 0.001 0.000 0.876 6 S HN 0.616 nan 8.310 nan 0.000 0.448 7 A N 0.847 123.668 122.820 0.002 0.000 2.139 7 A HA -0.064 4.247 4.320 -0.015 0.000 0.221 7 A C 2.223 179.809 177.584 0.002 0.000 1.159 7 A CA 1.250 53.289 52.037 0.002 0.000 0.662 7 A CB -0.768 18.233 19.000 0.002 0.000 0.796 7 A HN 0.349 nan 8.150 nan 0.000 0.463 8 V N -0.085 119.830 119.914 0.002 0.000 2.244 8 V HA -0.282 3.829 4.120 -0.015 0.000 0.244 8 V C 2.366 178.462 176.094 0.002 0.000 1.042 8 V CA 2.327 64.628 62.300 0.002 0.000 1.006 8 V CB -0.852 30.972 31.823 0.002 0.000 0.641 8 V HN 0.695 nan 8.190 nan 0.000 0.446 9 E N 0.335 120.537 120.200 0.002 0.000 2.114 9 E HA -0.242 4.099 4.350 -0.015 0.000 0.199 9 E C 2.307 178.909 176.600 0.003 0.000 1.008 9 E CA 1.790 58.192 56.400 0.002 0.000 0.810 9 E CB -0.322 29.379 29.700 0.002 0.000 0.739 9 E HN 0.565 nan 8.360 nan 0.000 0.456 10 S N 0.924 116.625 115.700 0.003 0.000 2.365 10 S HA -0.258 4.203 4.470 -0.015 0.000 0.221 10 S C 2.188 176.790 174.600 0.004 0.000 1.037 10 S CA 1.360 59.562 58.200 0.003 0.000 1.060 10 S CB -0.407 62.795 63.200 0.003 0.000 0.974 10 S HN 0.464 nan 8.310 nan 0.000 0.427 11 A N 0.746 123.568 122.820 0.004 0.000 2.066 11 A HA 0.126 4.437 4.320 -0.015 0.000 0.218 11 A C 1.988 179.575 177.584 0.004 0.000 1.157 11 A CA 0.755 52.794 52.037 0.004 0.000 0.670 11 A CB -0.636 18.366 19.000 0.004 0.000 0.804 11 A HN 0.519 nan 8.150 nan 0.000 0.453 12 I N -0.507 120.065 120.570 0.004 0.000 2.761 12 I HA -0.143 4.018 4.170 -0.015 0.000 0.261 12 I C 2.248 178.368 176.117 0.005 0.000 1.198 12 I CA 1.246 62.549 61.300 0.004 0.000 1.482 12 I CB -0.518 37.484 38.000 0.004 0.000 1.100 12 I HN 0.222 nan 8.210 nan 0.000 0.445 13 T N 0.264 114.820 114.554 0.005 0.000 2.701 13 T HA -0.157 4.184 4.350 -0.015 0.000 0.263 13 T C 1.542 176.245 174.700 0.006 0.000 1.040 13 T CA 1.384 63.487 62.100 0.005 0.000 1.147 13 T CB -0.254 68.617 68.868 0.004 0.000 0.865 13 T HN 0.298 nan 8.240 nan 0.000 0.426 14 D N 1.027 121.431 120.400 0.007 0.000 2.116 14 D HA -0.092 4.539 4.640 -0.015 0.000 0.193 14 D C 2.392 178.698 176.300 0.009 0.000 0.998 14 D CA 1.470 55.474 54.000 0.008 0.000 0.836 14 D CB -0.870 39.934 40.800 0.008 0.000 0.951 14 D HN 0.461 nan 8.370 nan 0.000 0.449 15 G N 0.959 109.764 108.800 0.008 0.000 2.599 15 G HA2 -0.354 3.597 3.960 -0.015 0.000 0.219 15 G HA3 -0.354 3.597 3.960 -0.015 0.000 0.219 15 G C 1.550 176.456 174.900 0.010 0.000 1.193 15 G CA 1.217 46.322 45.100 0.008 0.000 0.778 15 G HN 0.355 nan 8.290 nan 0.000 0.589 16 Q N -0.050 119.755 119.800 0.009 0.000 2.167 16 Q HA 0.056 4.387 4.340 -0.015 0.000 0.202 16 Q C 2.841 178.848 176.000 0.011 0.000 0.970 16 Q CA 0.851 56.660 55.803 0.009 0.000 0.855 16 Q CB -0.321 28.421 28.738 0.007 0.000 0.911 16 Q HN 0.463 nan 8.270 nan 0.000 0.438 17 G N 1.101 109.907 108.800 0.011 0.000 2.422 17 G HA2 -0.224 3.727 3.960 -0.015 0.000 0.218 17 G HA3 -0.224 3.727 3.960 -0.015 0.000 0.218 17 G C 0.909 175.820 174.900 0.018 0.000 1.140 17 G CA 0.940 46.047 45.100 0.012 0.000 0.775 17 G HN 0.231 nan 8.290 nan 0.000 0.545 18 D N -0.080 120.332 120.400 0.019 0.000 2.271 18 D HA 0.081 4.712 4.640 -0.015 0.000 0.206 18 D C 2.521 178.839 176.300 0.030 0.000 0.967 18 D CA 0.299 54.315 54.000 0.025 0.000 0.867 18 D CB 0.006 40.819 40.800 0.021 0.000 0.960 18 D HN 0.305 nan 8.370 nan 0.000 0.509 19 M N 0.338 119.952 119.600 0.023 0.000 2.193 19 M HA -0.048 4.423 4.480 -0.015 0.000 0.265 19 M C 2.185 178.502 176.300 0.028 0.000 1.071 19 M CA 0.957 56.271 55.300 0.024 0.000 1.140 19 M CB 0.067 32.678 32.600 0.017 0.000 1.369 19 M HN -0.191 nan 8.290 nan 0.000 0.423 20 K N 0.449 120.863 120.400 0.022 0.000 2.152 20 K HA -0.158 4.153 4.320 -0.015 0.000 0.206 20 K C 1.884 178.501 176.600 0.029 0.000 1.048 20 K CA 1.432 57.731 56.287 0.019 0.000 0.933 20 K CB -0.032 32.474 32.500 0.010 0.000 0.721 20 K HN 0.302 nan 8.250 nan 0.000 0.447 21 A N 1.408 124.252 122.820 0.040 0.000 1.832 21 A HA -0.146 4.165 4.320 -0.015 0.000 0.214 21 A C 2.068 179.726 177.584 0.123 0.000 1.200 21 A CA 1.371 53.448 52.037 0.066 0.000 0.610 21 A CB -0.637 18.407 19.000 0.073 0.000 0.842 21 A HN 0.234 nan 8.150 nan 0.000 0.444 22 I N -0.126 120.506 120.570 0.104 0.000 2.091 22 I HA -0.255 3.906 4.170 -0.015 0.000 0.239 22 I C 2.746 178.926 176.117 0.106 0.000 1.061 22 I CA 1.446 62.809 61.300 0.105 0.000 1.317 22 I CB -0.802 37.228 38.000 0.051 0.000 1.031 22 I HN 0.413 nan 8.210 nan 0.000 0.401 23 G N 0.240 109.081 108.800 0.069 0.000 2.418 23 G HA2 -0.179 3.772 3.960 -0.015 0.000 0.217 23 G HA3 -0.179 3.772 3.960 -0.015 0.000 0.217 23 G C 1.713 176.653 174.900 0.067 0.000 1.158 23 G CA 0.851 45.984 45.100 0.056 0.000 0.771 23 G HN 0.525 nan 8.290 nan 0.000 0.545 24 G N -0.422 108.416 108.800 0.064 0.000 2.418 24 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.217 24 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.217 24 G C 1.670 176.621 174.900 0.085 0.000 1.158 24 G CA 0.890 46.017 45.100 0.044 0.000 0.771 24 G HN 0.337 nan 8.290 nan 0.000 0.545 25 Y N 0.938 121.240 120.300 0.002 0.000 2.352 25 Y HA 0.065 4.605 4.550 -0.016 0.000 0.292 25 Y C 2.555 178.456 175.900 0.003 0.000 1.136 25 Y CA 0.109 58.211 58.100 0.002 0.000 1.227 25 Y CB -0.131 38.330 38.460 0.002 0.000 0.991 25 Y HN 0.170 nan 8.280 nan 0.000 0.545 26 I N -1.795 118.889 120.570 0.191 0.000 2.315 26 I HA -0.257 3.904 4.170 -0.015 0.000 0.248 26 I C 2.284 178.457 176.117 0.093 0.000 1.117 26 I CA 0.707 62.069 61.300 0.103 0.000 1.404 26 I CB -0.467 37.568 38.000 0.058 0.000 1.071 26 I HN -0.110 nan 8.210 nan 0.000 0.419 27 V N 1.030 120.995 119.914 0.084 0.000 2.469 27 V HA -0.272 3.839 4.120 -0.015 0.000 0.251 27 V C 2.578 178.711 176.094 0.064 0.000 1.064 27 V CA 2.157 64.492 62.300 0.057 0.000 1.066 27 V CB -1.401 30.444 31.823 0.037 0.000 0.667 27 V HN 0.609 nan 8.190 nan 0.000 0.461 28 G N -0.383 108.477 108.800 0.099 0.000 2.503 28 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.221 28 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.221 28 G C 1.641 176.594 174.900 0.087 0.000 1.131 28 G CA 1.130 46.290 45.100 0.101 0.000 0.756 28 G HN 0.654 nan 8.290 nan 0.000 0.572 29 A N -0.256 122.616 122.820 0.087 0.000 2.072 29 A HA 0.373 4.684 4.320 -0.015 0.000 0.216 29 A C 2.289 179.898 177.584 0.041 0.000 1.156 29 A CA 0.667 52.738 52.037 0.056 0.000 0.701 29 A CB -0.124 18.901 19.000 0.043 0.000 0.816 29 A HN 0.337 nan 8.150 nan 0.000 0.458 30 L N -0.982 120.265 121.223 0.041 0.000 2.270 30 L HA -0.033 4.298 4.340 -0.015 0.000 0.210 30 L C 2.308 179.196 176.870 0.030 0.000 1.104 30 L CA 0.356 55.215 54.840 0.032 0.000 0.804 30 L CB -0.094 41.983 42.059 0.029 0.000 0.937 30 L HN 0.201 nan 8.230 nan 0.000 0.450 31 V N -0.084 119.848 119.914 0.031 0.000 2.323 31 V HA -0.261 3.850 4.120 -0.015 0.000 0.244 31 V C 2.309 178.421 176.094 0.029 0.000 1.041 31 V CA 1.657 63.973 62.300 0.027 0.000 1.025 31 V CB -0.199 31.639 31.823 0.024 0.000 0.656 31 V HN 0.281 nan 8.190 nan 0.000 0.451 32 I N -0.339 120.250 120.570 0.032 0.000 2.151 32 I HA -0.307 3.854 4.170 -0.015 0.000 0.243 32 I C 2.412 178.548 176.117 0.031 0.000 1.080 32 I CA 1.684 63.002 61.300 0.030 0.000 1.339 32 I CB -0.352 37.667 38.000 0.031 0.000 1.039 32 I HN 0.281 nan 8.210 nan 0.000 0.409 33 L N 0.438 121.680 121.223 0.032 0.000 1.989 33 L HA -0.268 4.063 4.340 -0.015 0.000 0.211 33 L C 2.945 179.841 176.870 0.043 0.000 1.071 33 L CA 1.848 56.710 54.840 0.037 0.000 0.749 33 L CB -1.104 40.975 42.059 0.034 0.000 0.890 33 L HN 0.289 nan 8.230 nan 0.000 0.431 34 A N -0.012 122.829 122.820 0.036 0.000 1.859 34 A HA -0.193 4.118 4.320 -0.015 0.000 0.217 34 A C 2.327 179.934 177.584 0.038 0.000 1.198 34 A CA 2.320 54.377 52.037 0.034 0.000 0.629 34 A CB -1.006 18.009 19.000 0.025 0.000 0.830 34 A HN 0.225 nan 8.150 nan 0.000 0.446 35 V N -0.153 119.782 119.914 0.034 0.000 2.261 35 V HA -0.244 3.867 4.120 -0.015 0.000 0.246 35 V C 3.050 179.171 176.094 0.046 0.000 1.047 35 V CA 2.012 64.333 62.300 0.034 0.000 1.015 35 V CB -1.427 30.411 31.823 0.026 0.000 0.642 35 V HN 0.643 nan 8.190 nan 0.000 0.446 36 A N 0.557 123.405 122.820 0.046 0.000 2.084 36 A HA -0.145 4.166 4.320 -0.015 0.000 0.221 36 A C 2.322 179.964 177.584 0.098 0.000 1.161 36 A CA 1.949 54.017 52.037 0.052 0.000 0.653 36 A CB -1.073 17.948 19.000 0.036 0.000 0.802 36 A HN 0.581 nan 8.150 nan 0.000 0.457 37 G N -0.682 108.180 108.800 0.103 0.000 2.421 37 G HA2 -0.034 3.917 3.960 -0.015 0.000 0.217 37 G HA3 -0.034 3.917 3.960 -0.015 0.000 0.217 37 G C 1.423 176.389 174.900 0.111 0.000 1.143 37 G CA 0.764 45.950 45.100 0.142 0.000 0.784 37 G HN 0.446 nan 8.290 nan 0.000 0.541 38 L N 0.041 121.306 121.223 0.070 0.000 2.313 38 L HA 0.165 4.496 4.340 -0.015 0.000 0.214 38 L C 2.641 179.549 176.870 0.063 0.000 1.119 38 L CA 0.254 55.123 54.840 0.047 0.000 0.809 38 L CB -0.200 41.876 42.059 0.028 0.000 0.933 38 L HN 0.221 nan 8.230 nan 0.000 0.449 39 I N -1.342 119.279 120.570 0.085 0.000 2.286 39 I HA -0.308 3.853 4.170 -0.015 0.000 0.245 39 I C 2.554 178.754 176.117 0.140 0.000 1.104 39 I CA 0.946 62.296 61.300 0.084 0.000 1.397 39 I CB -0.430 37.608 38.000 0.063 0.000 1.072 39 I HN 0.173 nan 8.210 nan 0.000 0.417 40 Y N 1.784 122.086 120.300 0.002 0.000 2.139 40 Y HA -0.299 4.252 4.550 0.001 0.000 0.282 40 Y C 2.629 178.530 175.900 0.002 0.000 1.179 40 Y CA 1.408 59.509 58.100 0.002 0.000 1.161 40 Y CB -0.618 37.843 38.460 0.002 0.000 0.970 40 Y HN 0.082 nan 8.280 nan 0.000 0.511 41 S N -0.656 115.110 115.700 0.111 0.000 2.496 41 S HA -0.060 4.401 4.470 -0.015 0.000 0.224 41 S C 1.937 176.553 174.600 0.027 0.000 0.996 41 S CA 0.594 58.796 58.200 0.003 0.000 0.927 41 S CB -0.100 63.071 63.200 -0.048 0.000 0.774 41 S HN 0.325 nan 8.310 nan 0.000 0.524 42 M N 1.063 120.693 119.600 0.050 0.000 2.193 42 M HA 0.191 4.662 4.480 -0.015 0.000 0.265 42 M C 1.717 178.042 176.300 0.042 0.000 1.071 42 M CA 1.143 56.464 55.300 0.036 0.000 1.140 42 M CB -1.159 31.461 32.600 0.033 0.000 1.369 42 M HN 0.286 nan 8.290 nan 0.000 0.423 43 L N -1.029 120.233 121.223 0.064 0.000 2.027 43 L HA -0.201 4.130 4.340 -0.015 0.000 0.206 43 L C 2.502 179.410 176.870 0.063 0.000 1.074 43 L CA 1.146 56.023 54.840 0.063 0.000 0.745 43 L CB -0.663 41.441 42.059 0.075 0.000 0.898 43 L HN 0.220 nan 8.230 nan 0.000 0.433 44 R N 0.115 120.665 120.500 0.082 0.000 2.103 44 R HA -0.230 4.101 4.340 -0.015 0.000 0.242 44 R C 2.355 178.671 176.300 0.027 0.000 1.142 44 R CA 1.790 57.924 56.100 0.058 0.000 0.960 44 R CB -0.207 30.106 30.300 0.022 0.000 0.858 44 R HN 0.268 nan 8.270 nan 0.000 0.439 45 K N -0.080 120.332 120.400 0.020 0.000 1.991 45 K HA -0.008 4.303 4.320 -0.015 0.000 0.207 45 K C 0.638 177.246 176.600 0.013 0.000 1.045 45 K CA 1.199 57.492 56.287 0.010 0.000 0.937 45 K CB 0.027 32.531 32.500 0.007 0.000 0.720 45 K HN 0.154 nan 8.250 nan 0.000 0.438 46 A N 0.000 122.830 122.820 0.017 0.000 2.254 46 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 46 A CA 0.000 52.046 52.037 0.014 0.000 0.836 46 A CB 0.000 19.008 19.000 0.013 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486