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 1ba5_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKRQAWLWEE DKNLRSGVRK YGEGNWSKIL LHYKFNNRTS VMLKDRWRTM DATA SEQUENCE KKL 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 R HA 0.000 4.355 4.340 0.026 0.000 0.208 1 R C 0.000 176.314 176.300 0.023 0.000 0.893 1 R CA 0.000 56.113 56.100 0.022 0.000 0.921 1 R CB 0.000 30.311 30.300 0.018 0.000 0.687 2 K N -1.357 119.054 120.400 0.018 0.000 11.088 2 K HA -0.381 3.947 4.320 0.013 0.000 0.518 2 K C 0.002 176.612 176.600 0.017 0.000 0.411 2 K CA 1.692 57.989 56.287 0.016 0.000 1.873 2 K CB -0.836 31.674 32.500 0.016 0.000 0.794 2 K HN 0.306 8.565 8.250 0.016 0.000 1.246 3 R N 1.572 122.085 120.500 0.022 0.000 2.518 3 R HA 0.170 4.523 4.340 0.021 0.000 0.287 3 R C -1.380 174.942 176.300 0.037 0.000 1.135 3 R CA -0.035 56.079 56.100 0.023 0.000 0.967 3 R CB 1.382 31.691 30.300 0.015 0.000 1.212 3 R HN -0.058 8.208 8.270 0.025 0.018 0.422 4 Q N 4.344 124.172 119.800 0.046 0.000 2.443 4 Q HA -0.029 4.354 4.340 0.071 0.000 0.232 4 Q C -1.353 174.701 176.000 0.089 0.000 1.026 4 Q CA 0.114 55.960 55.803 0.072 0.000 0.924 4 Q CB 0.668 29.455 28.738 0.081 0.000 1.256 4 Q HN 0.218 8.512 8.270 0.040 0.000 0.519 5 A N 1.558 124.460 122.820 0.137 0.000 2.601 5 A HA 0.213 4.615 4.320 0.137 0.000 0.291 5 A C -1.487 176.292 177.584 0.326 0.000 1.075 5 A CA -0.365 51.775 52.037 0.173 0.000 0.671 5 A CB 1.375 20.441 19.000 0.110 0.000 1.277 5 A HN 0.107 8.342 8.150 0.142 0.000 0.417 6 W N -0.726 120.598 121.300 0.041 0.000 2.030 6 W HA 0.150 4.830 4.660 0.033 0.000 0.360 6 W C 0.554 177.098 176.519 0.042 0.000 1.370 6 W CA -1.755 55.614 57.345 0.039 0.000 1.433 6 W CB 0.279 29.768 29.460 0.048 0.000 1.204 6 W HN 0.045 8.419 8.180 0.324 0.000 0.649 7 L N -2.422 118.925 121.223 0.206 0.000 2.431 7 L HA 0.502 4.964 4.340 0.202 0.000 0.260 7 L C 1.386 178.321 176.870 0.107 0.000 1.098 7 L CA -0.900 54.014 54.840 0.124 0.000 0.800 7 L CB 1.305 43.350 42.059 -0.022 0.000 1.210 7 L HN 0.264 8.560 8.230 0.111 0.000 0.465 8 W N -1.461 119.882 121.300 0.071 0.000 2.318 8 W HA -0.401 4.304 4.660 0.076 0.000 0.313 8 W C 0.914 177.456 176.519 0.038 0.000 1.221 8 W CA 2.837 60.217 57.345 0.058 0.000 1.266 8 W CB -0.829 28.652 29.460 0.036 0.000 1.150 8 W HN 0.539 9.020 8.180 0.503 0.000 0.496 9 E N 0.895 120.422 120.200 -1.121 0.000 2.051 9 E HA -0.478 3.356 4.350 -0.860 0.000 0.192 9 E C 2.047 178.335 176.600 -0.519 0.000 0.991 9 E CA 3.356 59.119 56.400 -1.062 0.000 0.799 9 E CB -0.746 28.091 29.700 -1.438 0.000 0.748 9 E HN 0.269 7.431 8.360 -1.998 0.000 0.449 10 E N -0.288 119.665 120.200 -0.413 0.000 2.051 10 E HA -0.323 3.676 4.350 -0.586 0.000 0.192 10 E C 2.049 178.692 176.600 0.073 0.000 0.991 10 E CA 3.356 59.580 56.400 -0.293 0.000 0.799 10 E CB -0.276 29.266 29.700 -0.263 0.000 0.748 10 E HN 0.137 8.231 8.360 -0.443 0.000 0.449 11 D N -0.423 120.109 120.400 0.220 0.000 2.097 11 D HA -0.318 4.592 4.640 0.450 0.000 0.195 11 D C 2.037 178.418 176.300 0.134 0.000 0.989 11 D CA 3.797 57.970 54.000 0.287 0.000 0.827 11 D CB 0.150 41.093 40.800 0.239 0.000 0.966 11 D HN -0.260 8.203 8.370 0.155 0.000 0.456 12 K N -1.047 119.377 120.400 0.040 0.000 2.063 12 K HA -0.399 3.946 4.320 0.042 0.000 0.208 12 K C 2.402 178.892 176.600 -0.183 0.000 1.048 12 K CA 3.129 59.407 56.287 -0.015 0.000 0.928 12 K CB -0.259 32.254 32.500 0.022 0.000 0.713 12 K HN -0.075 8.198 8.250 0.037 0.000 0.442 13 N N -0.078 118.419 118.700 -0.340 0.000 2.043 13 N HA -0.312 3.693 4.740 -1.224 0.000 0.193 13 N C 2.390 177.620 175.510 -0.467 0.000 1.037 13 N CA 2.886 55.488 53.050 -0.747 0.000 0.851 13 N CB -0.443 37.556 38.487 -0.814 0.000 1.027 13 N HN 0.072 8.093 8.380 -0.294 0.182 0.422 14 L N 0.693 121.930 121.223 0.024 0.000 1.970 14 L HA -0.420 4.104 4.340 0.307 0.000 0.212 14 L C 1.389 178.208 176.870 -0.085 0.000 1.071 14 L CA 3.657 58.612 54.840 0.193 0.000 0.751 14 L CB -0.032 42.287 42.059 0.433 0.000 0.889 14 L HN -0.034 8.260 8.230 0.105 0.000 0.432 15 R N -1.639 118.843 120.500 -0.030 0.000 2.094 15 R HA -0.507 3.703 4.340 -0.218 0.000 0.239 15 R C 2.419 178.633 176.300 -0.144 0.000 1.137 15 R CA 3.878 59.947 56.100 -0.052 0.000 0.943 15 R CB -0.211 30.188 30.300 0.165 0.000 0.850 15 R HN 0.241 8.559 8.270 0.080 0.000 0.433 16 S N -2.398 113.224 115.700 -0.130 0.000 2.382 16 S HA -0.228 4.207 4.470 -0.059 0.000 0.228 16 S C 2.788 177.310 174.600 -0.130 0.000 1.027 16 S CA 3.314 61.443 58.200 -0.118 0.000 0.991 16 S CB -0.333 62.794 63.200 -0.122 0.000 0.823 16 S HN 0.115 8.235 8.310 -0.137 0.108 0.469 17 G N 1.847 110.556 108.800 -0.153 0.000 2.456 17 G HA2 -0.142 3.943 3.960 0.209 0.000 0.213 17 G HA3 -0.142 4.072 3.960 0.350 -0.044 0.213 17 G C 0.663 175.601 174.900 0.064 0.000 1.215 17 G CA 1.930 47.118 45.100 0.147 0.000 0.805 17 G HN 0.019 8.042 8.290 -0.281 0.099 0.537 18 V N 3.468 123.331 119.914 -0.084 0.000 2.324 18 V HA -0.401 3.690 4.120 -0.049 0.000 0.250 18 V C 2.409 178.344 176.094 -0.265 0.000 1.060 18 V CA 3.719 65.867 62.300 -0.253 0.000 1.042 18 V CB -0.215 31.159 31.823 -0.749 0.000 0.650 18 V HN 0.277 8.389 8.190 -0.130 0.000 0.450 19 R N -3.061 117.263 120.500 -0.293 0.000 2.127 19 R HA -0.236 4.123 4.340 0.031 0.000 0.238 19 R C 1.253 177.518 176.300 -0.059 0.000 1.134 19 R CA 2.344 58.397 56.100 -0.079 0.000 0.975 19 R CB -0.554 29.752 30.300 0.010 0.000 0.865 19 R HN -0.454 7.586 8.270 -0.372 0.008 0.447 20 K N -2.941 117.368 120.400 -0.152 0.000 2.335 20 K HA -0.044 4.210 4.320 -0.111 0.000 0.195 20 K C 1.027 177.513 176.600 -0.190 0.000 1.058 20 K CA 1.477 57.642 56.287 -0.204 0.000 0.988 20 K CB 0.249 32.555 32.500 -0.323 0.000 0.880 20 K HN -0.394 7.611 8.250 -0.198 0.126 0.513 21 Y N -0.322 119.969 120.300 -0.015 0.000 2.177 21 Y HA -0.067 4.478 4.550 -0.009 0.000 0.291 21 Y C 0.538 176.394 175.900 -0.072 0.000 1.117 21 Y CA 1.418 59.503 58.100 -0.026 0.000 1.114 21 Y CB 0.913 39.373 38.460 -0.000 0.000 1.017 21 Y HN 0.062 8.274 8.280 -0.114 0.000 0.505 22 G N -3.553 105.274 108.800 0.044 0.000 2.343 22 G HA2 -0.033 3.922 3.960 -0.009 0.000 0.298 22 G HA3 -0.033 3.884 3.960 -0.072 0.000 0.298 22 G C -1.562 173.222 174.900 -0.193 0.000 1.644 22 G CA -0.154 44.913 45.100 -0.055 0.000 0.958 22 G HN -0.708 7.607 8.290 0.041 0.000 0.702 23 E N 1.998 122.142 120.200 -0.094 0.000 2.594 23 E HA -0.007 4.306 4.350 -0.061 0.000 0.300 23 E C -0.683 175.726 176.600 -0.318 0.000 1.568 23 E CA -0.406 55.978 56.400 -0.026 0.000 1.811 23 E CB -1.082 28.835 29.700 0.361 0.000 1.458 23 E HN 0.394 8.755 8.360 0.002 0.000 0.470 24 G N -1.799 106.431 108.800 -0.951 0.000 4.300 24 G HA2 -0.017 3.173 3.960 -1.284 0.000 0.230 24 G HA3 -0.017 3.692 3.960 -0.419 0.000 0.230 24 G C -1.372 172.969 174.900 -0.931 0.000 3.208 24 G CA 0.173 44.699 45.100 -0.957 0.000 0.792 24 G HN -0.169 7.432 8.290 -1.009 0.084 0.307 25 N N -0.319 117.657 118.700 -1.207 0.000 2.620 25 N HA 0.179 4.628 4.740 -0.484 0.000 0.277 25 N C -0.523 174.717 175.510 -0.449 0.000 1.726 25 N CA -1.440 51.241 53.050 -0.615 0.000 0.840 25 N CB 1.013 39.293 38.487 -0.345 0.000 1.379 25 N HN -0.139 7.151 8.380 -1.816 0.000 0.506 26 W N -0.368 120.901 121.300 -0.051 0.000 2.392 26 W HA -0.268 4.344 4.660 -0.081 0.000 0.279 26 W C 0.973 177.428 176.519 -0.108 0.000 1.225 26 W CA 2.060 59.356 57.345 -0.081 0.000 1.233 26 W CB -0.297 29.117 29.460 -0.077 0.000 1.122 26 W HN 0.274 7.715 8.180 -1.231 0.000 0.561 27 S N -0.295 115.424 115.700 0.032 0.000 2.359 27 S HA -0.350 4.116 4.470 -0.007 0.000 0.224 27 S C 1.879 176.409 174.600 -0.116 0.000 1.035 27 S CA 4.113 62.291 58.200 -0.036 0.000 1.018 27 S CB -0.614 62.549 63.200 -0.061 0.000 0.876 27 S HN 0.210 8.483 8.310 -0.021 0.025 0.448 28 K N 1.762 122.049 120.400 -0.188 0.000 2.097 28 K HA -0.241 3.830 4.320 -0.416 0.000 0.206 28 K C 2.049 178.474 176.600 -0.292 0.000 1.049 28 K CA 2.892 58.974 56.287 -0.342 0.000 0.933 28 K CB -0.335 31.928 32.500 -0.395 0.000 0.717 28 K HN -0.827 7.315 8.250 -0.180 0.000 0.442 29 I N -0.541 119.988 120.570 -0.068 0.000 2.127 29 I HA -0.413 3.962 4.170 0.342 0.000 0.241 29 I C 1.701 177.990 176.117 0.286 0.000 1.075 29 I CA 3.450 64.878 61.300 0.213 0.000 1.334 29 I CB -0.724 37.441 38.000 0.275 0.000 1.040 29 I HN -0.591 7.507 8.210 -0.064 0.074 0.405 30 L N -0.823 120.463 121.223 0.105 0.000 2.131 30 L HA -0.263 4.332 4.340 0.281 -0.086 0.210 30 L C 2.299 179.217 176.870 0.079 0.000 1.092 30 L CA 2.847 57.755 54.840 0.113 0.000 0.759 30 L CB -0.195 41.849 42.059 -0.025 0.000 0.903 30 L HN -0.056 8.192 8.230 0.030 0.000 0.435 31 L N -2.458 118.710 121.223 -0.092 0.000 1.994 31 L HA -0.389 3.875 4.340 -0.127 0.000 0.208 31 L C 1.921 178.678 176.870 -0.188 0.000 1.071 31 L CA 2.875 57.584 54.840 -0.218 0.000 0.745 31 L CB -0.824 40.965 42.059 -0.449 0.000 0.892 31 L HN -0.451 7.580 8.230 -0.138 0.116 0.431 32 H N -3.399 115.645 119.070 -0.044 0.000 2.266 32 H HA -0.079 4.390 4.556 -0.145 0.000 0.308 32 H C 0.851 176.095 175.328 -0.140 0.000 1.057 32 H CA 2.192 58.151 56.048 -0.147 0.000 1.330 32 H CB 0.647 30.255 29.762 -0.256 0.000 1.400 32 H HN -0.473 7.600 8.280 -0.344 0.000 0.503 33 Y N -1.301 119.141 120.300 0.236 0.000 2.309 33 Y HA -0.059 4.487 4.550 -0.007 0.000 0.327 33 Y C -1.011 174.902 175.900 0.022 0.000 1.172 33 Y CA -0.185 57.954 58.100 0.065 0.000 1.280 33 Y CB 0.604 39.078 38.460 0.023 0.000 1.234 33 Y HN -0.446 8.078 8.280 0.407 0.000 0.512 34 K N -0.987 119.401 120.400 -0.020 0.000 2.098 34 K HA 0.105 4.506 4.320 0.134 0.000 0.257 34 K C -1.356 175.021 176.600 -0.372 0.000 0.999 34 K CA -0.170 56.088 56.287 -0.048 0.000 0.924 34 K CB 1.454 33.911 32.500 -0.072 0.000 1.028 34 K HN -0.085 8.141 8.250 -0.040 0.000 0.466 35 F N -1.989 117.897 119.950 -0.106 0.000 2.692 35 F HA 0.108 4.479 4.527 -0.259 0.000 0.320 35 F C -0.278 175.387 175.800 -0.225 0.000 1.123 35 F CA -1.002 56.870 58.000 -0.214 0.000 0.961 35 F CB 3.973 42.829 39.000 -0.239 0.000 1.383 35 F HN -0.284 8.111 8.300 0.159 0.000 0.483 36 N N 0.664 119.292 118.700 -0.120 0.000 2.182 36 N HA -0.160 4.512 4.740 -0.115 0.000 0.186 36 N C 0.176 175.623 175.510 -0.104 0.000 1.036 36 N CA 1.688 54.650 53.050 -0.147 0.000 0.850 36 N CB 1.713 40.062 38.487 -0.230 0.000 1.010 36 N HN 0.702 9.389 8.380 -0.211 -0.433 0.432 37 N N -1.723 116.892 118.700 -0.142 0.000 2.639 37 N HA 0.038 4.740 4.740 -0.063 0.000 0.265 37 N C -1.986 173.459 175.510 -0.109 0.000 1.689 37 N CA 0.341 53.335 53.050 -0.093 0.000 0.813 37 N CB 0.714 39.161 38.487 -0.066 0.000 1.353 37 N HN -0.448 7.787 8.380 -0.242 0.000 0.510 38 R N 0.163 120.576 120.500 -0.145 0.000 2.758 38 R HA 0.298 4.563 4.340 -0.126 0.000 0.265 38 R C -0.864 175.338 176.300 -0.163 0.000 1.016 38 R CA -0.938 55.040 56.100 -0.204 0.000 1.040 38 R CB 1.441 31.448 30.300 -0.488 0.000 1.152 38 R HN -0.056 8.152 8.270 -0.104 0.000 0.503 39 T N -0.651 113.813 114.554 -0.149 0.000 3.536 39 T HA 0.211 4.509 4.350 -0.086 0.000 0.242 39 T C -1.107 173.546 174.700 -0.077 0.000 0.980 39 T CA 1.395 63.438 62.100 -0.094 0.000 1.132 39 T CB 1.057 69.893 68.868 -0.054 0.000 1.185 39 T HN 0.015 8.162 8.240 -0.154 0.000 0.374 40 S N -1.447 114.191 115.700 -0.104 0.000 3.897 40 S HA 0.189 4.608 4.470 -0.085 0.000 0.214 40 S C 0.054 174.430 174.600 -0.373 0.000 1.102 40 S CA 1.596 59.719 58.200 -0.128 0.000 1.116 40 S CB 0.699 63.945 63.200 0.078 0.000 1.288 40 S HN -0.376 7.865 8.310 -0.115 0.000 0.458 41 V N 3.872 123.667 119.914 -0.199 0.000 2.332 41 V HA -0.269 3.720 4.120 -0.220 0.000 0.248 41 V C 1.751 177.711 176.094 -0.223 0.000 1.055 41 V CA 3.927 66.111 62.300 -0.193 0.000 1.038 41 V CB -0.349 31.422 31.823 -0.086 0.000 0.651 41 V HN 0.029 8.154 8.190 -0.107 0.000 0.450 42 M N -1.472 118.044 119.600 -0.140 0.000 2.086 42 M HA -0.303 4.165 4.480 -0.020 0.000 0.261 42 M C 2.262 178.511 176.300 -0.085 0.000 1.067 42 M CA 3.109 58.392 55.300 -0.029 0.000 1.116 42 M CB -1.919 30.749 32.600 0.114 0.000 1.348 42 M HN 0.066 8.287 8.290 -0.114 0.000 0.407 43 L N -1.888 119.206 121.223 -0.216 0.000 2.012 43 L HA -0.456 3.910 4.340 0.043 0.000 0.210 43 L C 2.265 178.743 176.870 -0.653 0.000 1.073 43 L CA 3.388 58.043 54.840 -0.307 0.000 0.748 43 L CB -0.751 41.073 42.059 -0.392 0.000 0.891 43 L HN -0.318 7.758 8.230 -0.258 0.000 0.431 44 K N -0.828 118.865 120.400 -1.178 0.000 2.009 44 K HA -0.492 2.938 4.320 -1.484 0.000 0.210 44 K C 1.793 178.184 176.600 -0.348 0.000 1.049 44 K CA 3.831 59.483 56.287 -1.057 0.000 0.929 44 K CB -0.248 31.764 32.500 -0.815 0.000 0.714 44 K HN 0.003 7.523 8.250 -1.217 0.000 0.440 45 D N -0.927 119.309 120.400 -0.272 0.000 2.108 45 D HA -0.331 4.234 4.640 -0.125 0.000 0.190 45 D C 2.468 178.669 176.300 -0.165 0.000 0.995 45 D CA 3.578 57.478 54.000 -0.165 0.000 0.834 45 D CB 0.013 40.729 40.800 -0.140 0.000 0.967 45 D HN 0.087 8.160 8.370 -0.318 0.107 0.446 46 R N -1.068 119.296 120.500 -0.226 0.000 2.091 46 R HA -0.311 3.840 4.340 -0.316 0.000 0.238 46 R C 2.358 178.586 176.300 -0.119 0.000 1.136 46 R CA 2.509 58.424 56.100 -0.309 0.000 0.959 46 R CB -0.717 29.166 30.300 -0.695 0.000 0.856 46 R HN -0.189 7.939 8.270 -0.237 0.000 0.437 47 W N 0.214 121.374 121.300 -0.232 0.000 2.355 47 W HA -0.404 4.212 4.660 -0.073 0.000 0.309 47 W C 1.677 178.158 176.519 -0.063 0.000 1.206 47 W CA 2.785 60.072 57.345 -0.096 0.000 1.284 47 W CB 0.122 29.581 29.460 -0.002 0.000 1.145 47 W HN 0.140 8.336 8.180 0.036 0.006 0.502 48 R N -2.682 117.741 120.500 -0.129 0.000 2.081 48 R HA -0.427 3.703 4.340 -0.349 0.000 0.235 48 R C 2.288 178.447 176.300 -0.236 0.000 1.131 48 R CA 4.005 59.970 56.100 -0.225 0.000 0.960 48 R CB -0.235 30.009 30.300 -0.093 0.000 0.856 48 R HN -0.091 8.182 8.270 0.005 0.000 0.436 49 T N 1.905 116.349 114.554 -0.185 0.000 2.684 49 T HA -0.377 3.886 4.350 -0.146 0.000 0.267 49 T C 1.669 176.253 174.700 -0.194 0.000 1.036 49 T CA 4.868 66.866 62.100 -0.170 0.000 1.148 49 T CB -0.329 68.440 68.868 -0.165 0.000 0.863 49 T HN 0.171 8.247 8.240 -0.159 0.068 0.436 50 M N 0.946 120.414 119.600 -0.221 0.000 2.117 50 M HA -0.430 3.959 4.480 -0.151 0.000 0.262 50 M C 1.603 177.715 176.300 -0.314 0.000 1.065 50 M CA 2.331 57.501 55.300 -0.216 0.000 1.114 50 M CB -0.373 32.150 32.600 -0.129 0.000 1.361 50 M HN -0.013 8.082 8.290 -0.205 0.072 0.408 51 K N -1.822 118.268 120.400 -0.518 0.000 2.032 51 K HA -0.293 3.715 4.320 -0.520 0.000 0.209 51 K C 2.090 178.526 176.600 -0.273 0.000 1.048 51 K CA 2.654 58.638 56.287 -0.505 0.000 0.927 51 K CB -0.046 32.075 32.500 -0.632 0.000 0.712 51 K HN -0.002 7.873 8.250 -0.625 0.000 0.441 52 K N -4.086 116.182 120.400 -0.220 0.000 2.486 52 K HA -0.115 4.129 4.320 -0.128 0.000 0.194 52 K C 0.017 176.547 176.600 -0.117 0.000 1.033 52 K CA -0.045 56.156 56.287 -0.143 0.000 1.004 52 K CB 0.225 32.654 32.500 -0.119 0.000 0.798 52 K HN -0.444 7.659 8.250 -0.245 0.000 0.495 53 L N 0.000 121.145 121.223 -0.130 0.000 0.000 53 L HA 0.000 4.334 4.340 -0.099 -0.054 0.000 53 L CA 0.000 54.782 54.840 -0.096 0.000 0.000 53 L CB 0.000 42.014 42.059 -0.075 0.000 0.000 53 L HN 0.000 7.926 8.230 -0.168 0.203 0.000