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 2ifn_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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 V N -0.882 119.032 119.914 0.001 0.000 3.131 2 V HA 0.627 4.753 4.120 0.009 0.000 0.276 2 V C -1.782 174.312 176.094 0.001 0.000 1.961 2 V CA -0.363 61.937 62.300 0.001 0.000 0.937 2 V CB 1.251 33.074 31.823 0.001 0.000 1.272 2 V HN 1.418 nan 8.190 nan 0.000 0.445 3 I N 2.057 122.627 120.570 0.001 0.000 2.733 3 I HA 0.171 4.347 4.170 0.009 0.000 0.267 3 I C -1.380 174.737 176.117 0.001 0.000 1.506 3 I CA -0.346 60.954 61.300 0.001 0.000 1.231 3 I CB 1.380 39.381 38.000 0.001 0.000 1.596 3 I HN 0.625 nan 8.210 nan 0.000 0.413 4 D N 5.620 126.021 120.400 0.001 0.000 2.498 4 D HA 0.100 4.745 4.640 0.009 0.000 0.229 4 D C 0.463 176.763 176.300 0.001 0.000 1.188 4 D CA 0.312 54.312 54.000 0.001 0.000 1.028 4 D CB 0.745 41.545 40.800 0.001 0.000 1.087 4 D HN 0.366 nan 8.370 nan 0.000 0.510 5 T N 0.709 115.264 114.554 0.001 0.000 3.607 5 T HA 0.065 4.420 4.350 0.009 0.000 0.225 5 T C 1.492 176.193 174.700 0.001 0.000 0.904 5 T CA -0.084 62.016 62.100 0.001 0.000 0.962 5 T CB 0.123 68.992 68.868 0.001 0.000 1.221 5 T HN 0.117 nan 8.240 nan 0.000 0.641 6 S N 1.030 116.731 115.700 0.001 0.000 2.499 6 S HA 0.175 4.650 4.470 0.009 0.000 0.225 6 S C 2.427 177.028 174.600 0.002 0.000 1.050 6 S CA 0.149 58.349 58.200 0.001 0.000 0.928 6 S CB 0.070 63.271 63.200 0.001 0.000 0.803 6 S HN 0.637 nan 8.310 nan 0.000 0.506 7 A N 1.273 124.094 122.820 0.002 0.000 2.119 7 A HA 0.111 4.437 4.320 0.009 0.000 0.217 7 A C 2.095 179.680 177.584 0.002 0.000 1.153 7 A CA 0.741 52.780 52.037 0.002 0.000 0.692 7 A CB -0.568 18.433 19.000 0.002 0.000 0.799 7 A HN 0.305 nan 8.150 nan 0.000 0.458 8 V N 0.099 120.014 119.914 0.002 0.000 2.255 8 V HA -0.249 3.876 4.120 0.009 0.000 0.243 8 V C 2.328 178.423 176.094 0.002 0.000 1.038 8 V CA 2.143 64.444 62.300 0.002 0.000 1.008 8 V CB -0.828 30.996 31.823 0.002 0.000 0.645 8 V HN 0.656 nan 8.190 nan 0.000 0.449 9 E N 0.953 121.154 120.200 0.002 0.000 2.113 9 E HA -0.312 4.043 4.350 0.009 0.000 0.210 9 E C 2.305 178.907 176.600 0.002 0.000 1.040 9 E CA 2.261 58.663 56.400 0.002 0.000 0.847 9 E CB -0.391 29.310 29.700 0.002 0.000 0.755 9 E HN 0.757 nan 8.360 nan 0.000 0.459 10 S N 1.152 116.854 115.700 0.002 0.000 2.335 10 S HA -0.075 4.401 4.470 0.009 0.000 0.216 10 S C 2.369 176.971 174.600 0.004 0.000 1.032 10 S CA 0.886 59.088 58.200 0.003 0.000 1.000 10 S CB -0.534 62.668 63.200 0.003 0.000 0.928 10 S HN 0.337 nan 8.310 nan 0.000 0.434 11 A N 1.863 124.686 122.820 0.004 0.000 1.948 11 A HA 0.014 4.339 4.320 0.009 0.000 0.220 11 A C 2.276 179.863 177.584 0.005 0.000 1.177 11 A CA 1.597 53.636 52.037 0.004 0.000 0.636 11 A CB -1.000 18.002 19.000 0.004 0.000 0.815 11 A HN 0.608 nan 8.150 nan 0.000 0.449 12 I N -0.577 119.996 120.570 0.004 0.000 2.286 12 I HA -0.216 3.960 4.170 0.009 0.000 0.248 12 I C 2.504 178.624 176.117 0.005 0.000 1.115 12 I CA 1.671 62.974 61.300 0.004 0.000 1.392 12 I CB -0.597 37.405 38.000 0.004 0.000 1.065 12 I HN 0.281 nan 8.210 nan 0.000 0.418 13 T N 0.412 114.968 114.554 0.004 0.000 2.699 13 T HA -0.199 4.156 4.350 0.009 0.000 0.268 13 T C 1.435 176.139 174.700 0.006 0.000 1.036 13 T CA 1.673 63.775 62.100 0.004 0.000 1.147 13 T CB -0.310 68.560 68.868 0.003 0.000 0.862 13 T HN 0.379 nan 8.240 nan 0.000 0.446 14 D N 0.798 121.202 120.400 0.007 0.000 2.144 14 D HA -0.021 4.624 4.640 0.009 0.000 0.200 14 D C 2.392 178.699 176.300 0.011 0.000 0.978 14 D CA 1.088 55.093 54.000 0.009 0.000 0.833 14 D CB -0.745 40.061 40.800 0.009 0.000 0.961 14 D HN 0.489 nan 8.370 nan 0.000 0.470 15 G N 1.104 109.909 108.800 0.009 0.000 2.440 15 G HA2 -0.310 3.655 3.960 0.009 0.000 0.218 15 G HA3 -0.310 3.655 3.960 0.009 0.000 0.218 15 G C 1.590 176.497 174.900 0.011 0.000 1.154 15 G CA 0.638 45.744 45.100 0.010 0.000 0.767 15 G HN 0.297 nan 8.290 nan 0.000 0.552 16 Q N -0.007 119.798 119.800 0.008 0.000 2.050 16 Q HA -0.027 4.318 4.340 0.009 0.000 0.202 16 Q C 2.902 178.907 176.000 0.008 0.000 0.980 16 Q CA 1.092 56.900 55.803 0.007 0.000 0.840 16 Q CB -0.531 28.210 28.738 0.004 0.000 0.898 16 Q HN 0.441 nan 8.270 nan 0.000 0.424 17 G N 1.440 110.245 108.800 0.009 0.000 2.476 17 G HA2 -0.298 3.667 3.960 0.009 0.000 0.218 17 G HA3 -0.298 3.667 3.960 0.009 0.000 0.218 17 G C 1.001 175.913 174.900 0.019 0.000 1.164 17 G CA 1.339 46.445 45.100 0.011 0.000 0.768 17 G HN 0.257 nan 8.290 nan 0.000 0.560 18 D N 0.078 120.493 120.400 0.025 0.000 2.194 18 D HA 0.019 4.665 4.640 0.009 0.000 0.204 18 D C 2.576 178.900 176.300 0.041 0.000 0.964 18 D CA 0.509 54.532 54.000 0.039 0.000 0.846 18 D CB -0.146 40.674 40.800 0.035 0.000 0.962 18 D HN 0.299 nan 8.370 nan 0.000 0.490 19 M N 0.482 120.099 119.600 0.028 0.000 2.358 19 M HA -0.100 4.386 4.480 0.009 0.000 0.264 19 M C 1.802 178.115 176.300 0.022 0.000 1.064 19 M CA 0.968 56.283 55.300 0.025 0.000 1.093 19 M CB 0.194 32.804 32.600 0.017 0.000 1.401 19 M HN -0.194 nan 8.290 nan 0.000 0.440 20 K N -0.068 120.340 120.400 0.014 0.000 2.155 20 K HA 0.070 4.396 4.320 0.009 0.000 0.203 20 K C 2.066 178.660 176.600 -0.011 0.000 1.052 20 K CA 1.372 57.657 56.287 -0.004 0.000 0.948 20 K CB -0.512 31.981 32.500 -0.012 0.000 0.728 20 K HN 0.319 nan 8.250 nan 0.000 0.448 21 A N 1.469 124.307 122.820 0.029 0.000 1.854 21 A HA -0.085 4.240 4.320 0.009 0.000 0.214 21 A C 2.300 179.992 177.584 0.180 0.000 1.192 21 A CA 1.131 53.218 52.037 0.083 0.000 0.611 21 A CB -0.577 18.534 19.000 0.185 0.000 0.832 21 A HN 0.143 nan 8.150 nan 0.000 0.442 22 I N 0.102 120.762 120.570 0.151 0.000 2.179 22 I HA -0.164 4.011 4.170 0.009 0.000 0.242 22 I C 2.691 178.863 176.117 0.093 0.000 1.088 22 I CA 1.284 62.667 61.300 0.137 0.000 1.357 22 I CB -0.618 37.429 38.000 0.078 0.000 1.051 22 I HN 0.358 nan 8.210 nan 0.000 0.409 23 G N 0.231 109.061 108.800 0.049 0.000 2.450 23 G HA2 -0.182 3.783 3.960 0.009 0.000 0.220 23 G HA3 -0.182 3.783 3.960 0.009 0.000 0.220 23 G C 1.659 176.562 174.900 0.005 0.000 1.130 23 G CA 0.976 46.089 45.100 0.022 0.000 0.760 23 G HN 0.521 nan 8.290 nan 0.000 0.557 24 G N -0.188 108.596 108.800 -0.027 0.000 2.473 24 G HA2 -0.029 3.936 3.960 0.009 0.000 0.212 24 G HA3 -0.029 3.936 3.960 0.009 0.000 0.212 24 G C 1.521 176.385 174.900 -0.060 0.000 1.211 24 G CA 0.609 45.649 45.100 -0.099 0.000 0.813 24 G HN 0.337 nan 8.290 nan 0.000 0.541 25 Y N 0.906 121.207 120.300 0.002 0.000 2.241 25 Y HA -0.080 4.474 4.550 0.007 0.000 0.286 25 Y C 2.686 178.588 175.900 0.003 0.000 1.166 25 Y CA 0.774 58.875 58.100 0.003 0.000 1.203 25 Y CB -0.355 38.106 38.460 0.002 0.000 0.977 25 Y HN 0.119 nan 8.280 nan 0.000 0.529 26 I N -1.198 119.466 120.570 0.156 0.000 2.163 26 I HA -0.322 3.853 4.170 0.009 0.000 0.243 26 I C 2.194 178.348 176.117 0.062 0.000 1.085 26 I CA 1.264 62.618 61.300 0.088 0.000 1.347 26 I CB -0.514 37.522 38.000 0.061 0.000 1.044 26 I HN 0.026 nan 8.210 nan 0.000 0.408 27 V N 0.945 120.886 119.914 0.045 0.000 2.469 27 V HA -0.246 3.880 4.120 0.009 0.000 0.251 27 V C 2.521 178.633 176.094 0.031 0.000 1.064 27 V CA 2.079 64.394 62.300 0.025 0.000 1.066 27 V CB -1.266 30.560 31.823 0.005 0.000 0.667 27 V HN 0.615 nan 8.190 nan 0.000 0.461 28 G N -0.426 108.403 108.800 0.049 0.000 2.469 28 G HA2 -0.242 3.723 3.960 0.009 0.000 0.220 28 G HA3 -0.242 3.723 3.960 0.009 0.000 0.220 28 G C 1.640 176.573 174.900 0.054 0.000 1.136 28 G CA 1.066 46.201 45.100 0.058 0.000 0.759 28 G HN 0.637 nan 8.290 nan 0.000 0.562 29 A N -0.271 122.582 122.820 0.056 0.000 2.072 29 A HA 0.363 4.689 4.320 0.009 0.000 0.216 29 A C 2.191 179.795 177.584 0.033 0.000 1.156 29 A CA 0.605 52.667 52.037 0.042 0.000 0.701 29 A CB -0.126 18.898 19.000 0.040 0.000 0.816 29 A HN 0.280 nan 8.150 nan 0.000 0.458 30 L N -0.574 120.668 121.223 0.031 0.000 2.376 30 L HA -0.053 4.292 4.340 0.009 0.000 0.219 30 L C 2.235 179.119 176.870 0.024 0.000 1.133 30 L CA 0.762 55.618 54.840 0.025 0.000 0.816 30 L CB -0.113 41.960 42.059 0.022 0.000 0.933 30 L HN 0.211 nan 8.230 nan 0.000 0.449 31 V N -0.702 119.226 119.914 0.024 0.000 2.407 31 V HA -0.211 3.914 4.120 0.009 0.000 0.245 31 V C 2.228 178.336 176.094 0.024 0.000 1.041 31 V CA 1.464 63.776 62.300 0.021 0.000 1.040 31 V CB -0.274 31.560 31.823 0.018 0.000 0.671 31 V HN 0.301 nan 8.190 nan 0.000 0.455 32 I N -0.480 120.106 120.570 0.027 0.000 2.226 32 I HA -0.225 3.950 4.170 0.009 0.000 0.245 32 I C 2.429 178.565 176.117 0.031 0.000 1.100 32 I CA 1.225 62.541 61.300 0.027 0.000 1.374 32 I CB -0.374 37.642 38.000 0.026 0.000 1.057 32 I HN 0.238 nan 8.210 nan 0.000 0.413 33 L N 0.763 122.005 121.223 0.031 0.000 1.970 33 L HA -0.249 4.096 4.340 0.009 0.000 0.212 33 L C 2.952 179.848 176.870 0.042 0.000 1.071 33 L CA 2.330 57.192 54.840 0.037 0.000 0.751 33 L CB -1.536 40.542 42.059 0.033 0.000 0.889 33 L HN 0.279 nan 8.230 nan 0.000 0.432 34 A N -0.240 122.599 122.820 0.033 0.000 1.859 34 A HA -0.230 4.095 4.320 0.009 0.000 0.218 34 A C 2.393 179.994 177.584 0.028 0.000 1.209 34 A CA 2.582 54.635 52.037 0.027 0.000 0.639 34 A CB -1.082 17.929 19.000 0.018 0.000 0.835 34 A HN 0.249 nan 8.150 nan 0.000 0.450 35 V N -0.328 119.602 119.914 0.026 0.000 2.343 35 V HA -0.228 3.897 4.120 0.009 0.000 0.247 35 V C 3.024 179.141 176.094 0.039 0.000 1.051 35 V CA 2.024 64.339 62.300 0.026 0.000 1.036 35 V CB -1.210 30.626 31.823 0.022 0.000 0.654 35 V HN 0.661 nan 8.190 nan 0.000 0.451 36 A N 0.189 123.038 122.820 0.049 0.000 2.070 36 A HA -0.038 4.287 4.320 0.009 0.000 0.220 36 A C 2.288 179.944 177.584 0.119 0.000 1.159 36 A CA 1.696 53.775 52.037 0.070 0.000 0.656 36 A CB -0.810 18.225 19.000 0.057 0.000 0.800 36 A HN 0.554 nan 8.150 nan 0.000 0.453 37 G N -0.591 108.272 108.800 0.106 0.000 2.453 37 G HA2 0.050 4.015 3.960 0.009 0.000 0.215 37 G HA3 0.050 4.015 3.960 0.009 0.000 0.215 37 G C 1.474 176.389 174.900 0.026 0.000 1.147 37 G CA 0.650 45.830 45.100 0.134 0.000 0.802 37 G HN 0.417 nan 8.290 nan 0.000 0.535 38 L N 0.093 121.323 121.223 0.013 0.000 2.044 38 L HA 0.076 4.421 4.340 0.009 0.000 0.205 38 L C 2.771 179.631 176.870 -0.018 0.000 1.075 38 L CA 0.678 55.505 54.840 -0.023 0.000 0.747 38 L CB -0.333 41.721 42.059 -0.008 0.000 0.903 38 L HN 0.143 nan 8.230 nan 0.000 0.435 39 I N -0.974 119.612 120.570 0.027 0.000 2.226 39 I HA -0.334 3.841 4.170 0.009 0.000 0.245 39 I C 2.668 178.835 176.117 0.084 0.000 1.100 39 I CA 1.285 62.612 61.300 0.044 0.000 1.374 39 I CB -0.411 37.621 38.000 0.054 0.000 1.057 39 I HN 0.274 nan 8.210 nan 0.000 0.413 40 Y N 1.668 121.969 120.300 0.002 0.000 2.128 40 Y HA -0.263 4.288 4.550 0.002 0.000 0.284 40 Y C 2.568 178.469 175.900 0.002 0.000 1.154 40 Y CA 1.565 59.666 58.100 0.002 0.000 1.149 40 Y CB -1.020 37.441 38.460 0.002 0.000 0.976 40 Y HN 0.009 nan 8.280 nan 0.000 0.505 41 S N 0.255 115.697 115.700 -0.431 0.000 2.447 41 S HA -0.144 4.331 4.470 0.009 0.000 0.233 41 S C 1.893 176.387 174.600 -0.178 0.000 1.006 41 S CA 1.252 59.173 58.200 -0.466 0.000 0.957 41 S CB -0.441 62.519 63.200 -0.400 0.000 0.773 41 S HN 0.562 nan 8.310 nan 0.000 0.507 42 M N 1.551 121.102 119.600 -0.082 0.000 2.098 42 M HA 0.104 4.589 4.480 0.009 0.000 0.262 42 M C 1.677 177.972 176.300 -0.007 0.000 1.072 42 M CA 1.534 56.814 55.300 -0.034 0.000 1.133 42 M CB -0.684 31.910 32.600 -0.010 0.000 1.344 42 M HN 0.227 nan 8.290 nan 0.000 0.414 43 L N -0.216 121.025 121.223 0.029 0.000 2.017 43 L HA -0.205 4.140 4.340 0.009 0.000 0.208 43 L C 2.625 179.527 176.870 0.054 0.000 1.073 43 L CA 1.920 56.791 54.840 0.052 0.000 0.745 43 L CB -0.768 41.343 42.059 0.086 0.000 0.894 43 L HN 0.406 nan 8.230 nan 0.000 0.432 44 R N 0.541 121.086 120.500 0.076 0.000 2.189 44 R HA -0.195 4.150 4.340 0.009 0.000 0.223 44 R C 2.132 178.441 176.300 0.014 0.000 1.092 44 R CA 1.394 57.537 56.100 0.073 0.000 0.989 44 R CB -0.295 30.081 30.300 0.126 0.000 0.876 44 R HN 0.278 nan 8.270 nan 0.000 0.457 45 K N 0.588 120.978 120.400 -0.017 0.000 2.001 45 K HA -0.027 4.298 4.320 0.009 0.000 0.208 45 K C 0.413 177.008 176.600 -0.008 0.000 1.048 45 K CA 1.401 57.673 56.287 -0.025 0.000 0.932 45 K CB 0.016 32.493 32.500 -0.038 0.000 0.715 45 K HN 0.305 nan 8.250 nan 0.000 0.437 46 A N 0.000 122.820 122.820 -0.001 0.000 2.254 46 A HA 0.000 4.325 4.320 0.009 0.000 0.244 46 A CA 0.000 52.039 52.037 0.003 0.000 0.836 46 A CB 0.000 19.000 19.000 0.000 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486