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 1irq_1_B DATA FIRST_RESID 23 DATA SEQUENCE DIMGDKTVRV RADLHHIIKI ETAKNGGNVK EVMDQALEEY IRKYLPDKL 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.303 176.300 0.004 0.000 2.045 23 D CA 0.000 54.002 54.000 0.004 0.000 0.868 23 D CB 0.000 40.802 40.800 0.003 0.000 0.688 24 I N -0.555 120.018 120.570 0.004 0.000 2.779 24 I HA 0.580 4.750 4.170 0.000 0.000 0.285 24 I C -0.282 175.838 176.117 0.005 0.000 1.134 24 I CA -0.179 61.124 61.300 0.004 0.000 1.398 24 I CB 0.834 38.836 38.000 0.004 0.000 1.404 24 I HN -0.146 nan 8.210 nan 0.000 0.587 25 M N 4.475 124.078 119.600 0.005 0.000 2.346 25 M HA 0.573 5.054 4.480 0.000 0.000 0.287 25 M C -0.729 175.574 176.300 0.005 0.000 1.100 25 M CA -0.123 55.180 55.300 0.006 0.000 0.950 25 M CB 1.402 34.006 32.600 0.007 0.000 1.815 25 M HN 0.906 nan 8.290 nan 0.000 0.497 26 G N 1.687 110.490 108.800 0.005 0.000 2.531 26 G HA2 0.694 4.654 3.960 0.000 0.000 0.313 26 G HA3 0.694 4.654 3.960 0.000 0.000 0.313 26 G C -1.165 173.738 174.900 0.005 0.000 1.238 26 G CA -0.467 44.636 45.100 0.005 0.000 0.994 26 G HN 0.682 nan 8.290 nan 0.000 0.493 27 D N -0.997 119.406 120.400 0.005 0.000 2.374 27 D HA 0.549 5.189 4.640 0.000 0.000 0.239 27 D C -0.561 175.741 176.300 0.004 0.000 0.991 27 D CA -0.408 53.596 54.000 0.005 0.000 0.960 27 D CB 2.379 43.183 40.800 0.007 0.000 1.284 27 D HN 0.259 nan 8.370 nan 0.000 0.512 28 K N -0.375 120.027 120.400 0.003 0.000 2.371 28 K HA 0.414 4.734 4.320 0.000 0.000 0.251 28 K C -1.130 175.470 176.600 0.001 0.000 0.934 28 K CA -0.422 55.866 56.287 0.001 0.000 0.798 28 K CB 1.641 34.141 32.500 -0.001 0.000 1.204 28 K HN 0.144 nan 8.250 nan 0.000 0.427 29 T N 3.168 117.721 114.554 -0.001 0.000 2.780 29 T HA 0.457 4.808 4.350 0.000 0.000 0.294 29 T C -0.537 174.159 174.700 -0.007 0.000 0.949 29 T CA -0.396 61.702 62.100 -0.002 0.000 1.074 29 T CB 0.369 69.234 68.868 -0.005 0.000 0.910 29 T HN 0.453 nan 8.240 nan 0.000 0.501 30 V N 1.881 121.791 119.914 -0.006 0.000 3.141 30 V HA 0.873 4.993 4.120 0.000 0.000 0.312 30 V C -0.906 175.180 176.094 -0.014 0.000 1.157 30 V CA -1.527 60.765 62.300 -0.012 0.000 1.041 30 V CB 2.244 34.059 31.823 -0.015 0.000 1.071 30 V HN 0.560 nan 8.190 nan 0.000 0.441 31 R N 0.517 121.005 120.500 -0.020 0.000 2.664 31 R HA 0.910 5.250 4.340 0.000 0.000 0.286 31 R C -0.639 175.652 176.300 -0.015 0.000 0.967 31 R CA -0.172 55.913 56.100 -0.025 0.000 0.933 31 R CB 1.919 32.201 30.300 -0.030 0.000 1.146 31 R HN 1.249 nan 8.270 nan 0.000 0.468 32 V N -1.415 118.496 119.914 -0.006 0.000 3.049 32 V HA 0.608 4.729 4.120 0.000 0.000 0.309 32 V C -0.265 175.842 176.094 0.021 0.000 1.148 32 V CA -1.405 60.905 62.300 0.016 0.000 0.990 32 V CB 2.093 33.948 31.823 0.054 0.000 1.039 32 V HN 0.641 nan 8.190 nan 0.000 0.430 33 R N 1.578 122.094 120.500 0.026 0.000 2.523 33 R HA 0.235 4.575 4.340 0.000 0.000 0.281 33 R C 1.576 177.912 176.300 0.061 0.000 0.969 33 R CA 0.671 56.789 56.100 0.030 0.000 1.093 33 R CB 0.719 31.038 30.300 0.031 0.000 0.917 33 R HN 1.079 nan 8.270 nan 0.000 0.408 34 A N 3.505 126.350 122.820 0.041 0.000 1.933 34 A HA -0.232 4.088 4.320 0.000 0.000 0.218 34 A C 1.616 179.274 177.584 0.124 0.000 1.175 34 A CA 1.879 53.956 52.037 0.066 0.000 0.628 34 A CB -0.339 18.670 19.000 0.016 0.000 0.814 34 A HN 0.925 nan 8.150 nan 0.000 0.444 35 D N 0.473 120.924 120.400 0.086 0.000 2.144 35 D HA -0.144 4.496 4.640 0.000 0.000 0.200 35 D C 1.812 178.191 176.300 0.131 0.000 0.978 35 D CA 1.206 55.267 54.000 0.102 0.000 0.833 35 D CB -0.733 40.101 40.800 0.056 0.000 0.961 35 D HN 0.489 nan 8.370 nan 0.000 0.470 36 L N -0.168 121.119 121.223 0.106 0.000 2.056 36 L HA -0.128 4.212 4.340 0.000 0.000 0.207 36 L C 2.916 179.845 176.870 0.097 0.000 1.078 36 L CA 1.161 56.053 54.840 0.086 0.000 0.749 36 L CB -0.854 41.245 42.059 0.067 0.000 0.901 36 L HN 0.185 nan 8.230 nan 0.000 0.433 37 H N -0.296 118.804 119.070 0.049 0.000 2.353 37 H HA -0.257 4.299 4.556 0.000 0.000 0.300 37 H C 2.331 177.693 175.328 0.058 0.000 1.090 37 H CA 2.352 58.426 56.048 0.043 0.000 1.327 37 H CB 0.027 29.814 29.762 0.041 0.000 1.383 37 H HN 0.397 nan 8.280 nan 0.000 0.508 38 H N 0.455 119.596 119.070 0.118 0.000 2.352 38 H HA -0.092 4.464 4.556 0.000 0.000 0.299 38 H C 2.552 177.872 175.328 -0.014 0.000 1.097 38 H CA 2.058 58.143 56.048 0.061 0.000 1.311 38 H CB -0.415 29.387 29.762 0.067 0.000 1.377 38 H HN 0.323 nan 8.280 nan 0.000 0.504 39 I N -0.102 120.439 120.570 -0.048 0.000 2.163 39 I HA -0.262 3.908 4.170 0.000 0.000 0.243 39 I C 1.830 177.855 176.117 -0.153 0.000 1.085 39 I CA 0.866 62.102 61.300 -0.106 0.000 1.347 39 I CB -0.188 37.806 38.000 -0.010 0.000 1.044 39 I HN 0.329 nan 8.210 nan 0.000 0.408 40 I N 0.765 121.244 120.570 -0.152 0.000 2.286 40 I HA -0.252 3.919 4.170 0.000 0.000 0.245 40 I C 2.489 178.482 176.117 -0.206 0.000 1.104 40 I CA 1.405 62.607 61.300 -0.163 0.000 1.397 40 I CB -1.301 36.598 38.000 -0.168 0.000 1.072 40 I HN 0.303 nan 8.210 nan 0.000 0.417 41 K N 1.223 121.450 120.400 -0.289 0.000 2.032 41 K HA -0.205 4.115 4.320 0.000 0.000 0.209 41 K C 2.083 178.570 176.600 -0.188 0.000 1.048 41 K CA 1.497 57.639 56.287 -0.243 0.000 0.927 41 K CB 0.038 32.409 32.500 -0.216 0.000 0.712 41 K HN 0.092 nan 8.250 nan 0.000 0.441 42 I N 1.923 122.336 120.570 -0.260 0.000 2.226 42 I HA -0.220 3.950 4.170 0.000 0.000 0.245 42 I C 2.288 178.327 176.117 -0.130 0.000 1.100 42 I CA 1.403 62.573 61.300 -0.216 0.000 1.374 42 I CB -1.121 36.700 38.000 -0.299 0.000 1.057 42 I HN 0.288 nan 8.210 nan 0.000 0.413 43 E N 0.582 120.709 120.200 -0.122 0.000 2.047 43 E HA -0.161 4.189 4.350 0.000 0.000 0.191 43 E C 2.179 178.740 176.600 -0.066 0.000 0.987 43 E CA 1.999 58.351 56.400 -0.080 0.000 0.799 43 E CB -0.509 29.149 29.700 -0.071 0.000 0.752 43 E HN 0.587 nan 8.360 nan 0.000 0.449 44 T N -1.248 113.260 114.554 -0.076 0.000 3.035 44 T HA 0.142 4.492 4.350 0.000 0.000 0.268 44 T C 1.878 176.549 174.700 -0.048 0.000 1.109 44 T CA 0.935 63.000 62.100 -0.059 0.000 1.119 44 T CB 0.046 68.875 68.868 -0.065 0.000 0.900 44 T HN 0.114 nan 8.240 nan 0.000 0.503 45 A N 1.682 124.469 122.820 -0.055 0.000 2.021 45 A HA 0.170 4.491 4.320 0.000 0.000 0.216 45 A C 2.303 179.868 177.584 -0.031 0.000 1.163 45 A CA 0.614 52.627 52.037 -0.040 0.000 0.676 45 A CB -0.324 18.649 19.000 -0.044 0.000 0.818 45 A HN 0.514 nan 8.150 nan 0.000 0.453 46 K N -0.203 120.176 120.400 -0.035 0.000 1.971 46 K HA -0.152 4.168 4.320 0.000 0.000 0.221 46 K C 1.204 177.793 176.600 -0.019 0.000 1.050 46 K CA 1.998 58.270 56.287 -0.026 0.000 0.967 46 K CB -0.228 32.256 32.500 -0.028 0.000 0.733 46 K HN 0.632 nan 8.250 nan 0.000 0.445 47 N N -1.589 117.099 118.700 -0.020 0.000 3.192 47 N HA 0.104 4.844 4.740 0.000 0.000 0.177 47 N C -0.047 175.454 175.510 -0.016 0.000 1.460 47 N CA -0.264 52.777 53.050 -0.015 0.000 1.146 47 N CB 0.522 39.002 38.487 -0.013 0.000 1.095 47 N HN 0.128 nan 8.380 nan 0.000 0.559 48 G N -0.717 108.074 108.800 -0.016 0.000 2.367 48 G HA2 0.615 4.575 3.960 0.000 0.000 0.314 48 G HA3 0.615 4.575 3.960 0.000 0.000 0.314 48 G C -0.396 174.492 174.900 -0.019 0.000 1.130 48 G CA -0.074 45.017 45.100 -0.015 0.000 0.864 48 G HN 0.582 nan 8.290 nan 0.000 0.486 49 G N 0.091 108.880 108.800 -0.019 0.000 2.321 49 G HA2 0.312 4.272 3.960 0.000 0.000 0.339 49 G HA3 0.312 4.272 3.960 0.000 0.000 0.339 49 G C -1.581 173.304 174.900 -0.025 0.000 1.518 49 G CA -0.661 44.425 45.100 -0.024 0.000 0.994 49 G HN 1.006 nan 8.290 nan 0.000 0.668 50 N N 0.304 118.988 118.700 -0.027 0.000 2.369 50 N HA 0.314 5.055 4.740 0.000 0.000 0.287 50 N C 1.069 176.559 175.510 -0.034 0.000 1.067 50 N CA -0.378 52.657 53.050 -0.025 0.000 0.888 50 N CB 2.340 40.819 38.487 -0.013 0.000 1.616 50 N HN 0.333 nan 8.380 nan 0.000 0.482 51 V N 4.173 124.059 119.914 -0.047 0.000 2.324 51 V HA -0.257 3.863 4.120 0.000 0.000 0.250 51 V C 2.633 178.712 176.094 -0.026 0.000 1.060 51 V CA 2.091 64.351 62.300 -0.067 0.000 1.042 51 V CB -0.570 31.194 31.823 -0.099 0.000 0.650 51 V HN 0.759 nan 8.190 nan 0.000 0.450 52 K N -0.075 120.323 120.400 -0.003 0.000 2.032 52 K HA -0.246 4.074 4.320 0.000 0.000 0.209 52 K C 2.140 178.741 176.600 0.002 0.000 1.048 52 K CA 1.836 58.128 56.287 0.008 0.000 0.927 52 K CB -0.171 32.336 32.500 0.012 0.000 0.712 52 K HN 0.407 nan 8.250 nan 0.000 0.441 53 E N 0.599 120.797 120.200 -0.003 0.000 2.118 53 E HA -0.148 4.202 4.350 0.000 0.000 0.195 53 E C 2.177 178.775 176.600 -0.003 0.000 0.992 53 E CA 1.068 57.467 56.400 -0.002 0.000 0.804 53 E CB -0.348 29.349 29.700 -0.005 0.000 0.741 53 E HN 0.198 nan 8.360 nan 0.000 0.458 54 V N 1.187 121.094 119.914 -0.012 0.000 2.358 54 V HA -0.253 3.867 4.120 0.000 0.000 0.246 54 V C 2.393 178.486 176.094 -0.001 0.000 1.047 54 V CA 1.754 64.047 62.300 -0.012 0.000 1.035 54 V CB -0.434 31.371 31.823 -0.030 0.000 0.658 54 V HN 0.196 nan 8.190 nan 0.000 0.452 55 M N 0.318 119.917 119.600 -0.001 0.000 2.108 55 M HA -0.172 4.308 4.480 0.000 0.000 0.261 55 M C 1.705 178.013 176.300 0.013 0.000 1.066 55 M CA 1.803 57.108 55.300 0.008 0.000 1.107 55 M CB -0.804 31.804 32.600 0.014 0.000 1.356 55 M HN 0.296 nan 8.290 nan 0.000 0.406 56 D N -0.601 119.807 120.400 0.013 0.000 2.117 56 D HA -0.215 4.426 4.640 0.000 0.000 0.197 56 D C 1.950 178.265 176.300 0.025 0.000 0.987 56 D CA 1.312 55.322 54.000 0.017 0.000 0.829 56 D CB -0.363 40.445 40.800 0.014 0.000 0.961 56 D HN 0.582 nan 8.370 nan 0.000 0.460 57 Q N 0.170 119.982 119.800 0.021 0.000 2.084 57 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 57 Q C 2.023 178.047 176.000 0.041 0.000 0.978 57 Q CA 1.461 57.280 55.803 0.026 0.000 0.844 57 Q CB -0.016 28.732 28.738 0.016 0.000 0.898 57 Q HN 0.196 nan 8.270 nan 0.000 0.426 58 A N 0.584 123.429 122.820 0.041 0.000 1.902 58 A HA -0.174 4.147 4.320 0.000 0.000 0.217 58 A C 1.928 179.571 177.584 0.099 0.000 1.181 58 A CA 1.227 53.302 52.037 0.063 0.000 0.623 58 A CB -0.639 18.389 19.000 0.046 0.000 0.818 58 A HN 0.462 nan 8.150 nan 0.000 0.443 59 L N -0.104 121.160 121.223 0.069 0.000 2.217 59 L HA -0.053 4.288 4.340 0.000 0.000 0.211 59 L C 2.089 179.039 176.870 0.133 0.000 1.107 59 L CA 1.861 56.749 54.840 0.081 0.000 0.783 59 L CB -0.497 41.576 42.059 0.023 0.000 0.919 59 L HN 0.501 nan 8.230 nan 0.000 0.442 60 E N -0.680 119.577 120.200 0.094 0.000 2.046 60 E HA -0.191 4.159 4.350 0.000 0.000 0.190 60 E C 1.961 178.617 176.600 0.092 0.000 0.982 60 E CA 1.266 57.715 56.400 0.082 0.000 0.800 60 E CB -0.040 29.689 29.700 0.049 0.000 0.756 60 E HN 0.577 nan 8.360 nan 0.000 0.449 61 E N 0.082 120.336 120.200 0.090 0.000 2.110 61 E HA -0.208 4.142 4.350 0.000 0.000 0.193 61 E C 1.895 178.550 176.600 0.091 0.000 0.988 61 E CA 0.845 57.284 56.400 0.065 0.000 0.804 61 E CB -0.151 29.581 29.700 0.054 0.000 0.745 61 E HN 0.293 nan 8.360 nan 0.000 0.458 62 Y N 1.471 121.809 120.300 0.064 0.000 2.145 62 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 62 Y C 1.979 177.970 175.900 0.152 0.000 1.145 62 Y CA 1.408 59.600 58.100 0.153 0.000 1.148 62 Y CB -0.163 38.400 38.460 0.171 0.000 0.981 62 Y HN -0.077 nan 8.280 nan 0.000 0.507 63 I N 0.143 120.897 120.570 0.307 0.000 2.179 63 I HA -0.311 3.860 4.170 0.000 0.000 0.242 63 I C 2.714 178.852 176.117 0.034 0.000 1.088 63 I CA 1.734 63.149 61.300 0.191 0.000 1.357 63 I CB -0.474 37.629 38.000 0.171 0.000 1.051 63 I HN 0.151 nan 8.210 nan 0.000 0.409 64 R N 1.410 121.915 120.500 0.008 0.000 2.120 64 R HA -0.222 4.118 4.340 0.000 0.000 0.234 64 R C 2.254 178.481 176.300 -0.121 0.000 1.123 64 R CA 1.642 57.718 56.100 -0.040 0.000 0.975 64 R CB -0.061 30.221 30.300 -0.029 0.000 0.866 64 R HN 0.287 nan 8.270 nan 0.000 0.446 65 K N -0.926 119.341 120.400 -0.222 0.000 2.067 65 K HA -0.101 4.219 4.320 0.000 0.000 0.203 65 K C 1.220 177.490 176.600 -0.550 0.000 1.048 65 K CA 1.085 57.107 56.287 -0.440 0.000 0.954 65 K CB 0.031 32.133 32.500 -0.663 0.000 0.737 65 K HN 0.159 nan 8.250 nan 0.000 0.444 66 Y N 0.061 120.174 120.300 -0.312 0.000 2.509 66 Y HA 0.233 4.784 4.550 0.001 0.000 0.270 66 Y C 0.633 176.437 175.900 -0.160 0.000 1.103 66 Y CA 0.192 58.112 58.100 -0.301 0.000 1.278 66 Y CB 0.656 38.770 38.460 -0.577 0.000 1.087 66 Y HN -0.090 nan 8.280 nan 0.000 0.542 67 L N 2.209 123.442 121.223 0.017 0.000 2.960 67 L HA 0.279 4.619 4.340 0.000 0.000 0.274 67 L C -1.761 175.119 176.870 0.018 0.000 1.327 67 L CA -1.013 53.854 54.840 0.045 0.000 0.860 67 L CB 0.800 42.917 42.059 0.097 0.000 1.239 67 L HN -0.092 nan 8.230 nan 0.000 0.551 68 P HA -0.184 nan 4.420 nan 0.000 0.222 68 P C 0.493 177.791 177.300 -0.002 0.000 1.147 68 P CA 1.072 64.161 63.100 -0.018 0.000 0.790 68 P CB 0.029 31.706 31.700 -0.038 0.000 0.780 69 D N -0.001 120.403 120.400 0.005 0.000 2.370 69 D HA -0.103 4.537 4.640 0.000 0.000 0.256 69 D C 1.567 177.876 176.300 0.015 0.000 1.197 69 D CA 0.308 54.313 54.000 0.009 0.000 0.922 69 D CB -0.548 40.259 40.800 0.012 0.000 0.911 69 D HN 0.294 nan 8.370 nan 0.000 0.517 70 K N 0.195 120.605 120.400 0.017 0.000 2.141 70 K HA 0.019 4.340 4.320 0.000 0.000 0.202 70 K C 0.622 177.231 176.600 0.015 0.000 1.045 70 K CA 0.456 56.756 56.287 0.021 0.000 0.971 70 K CB 0.208 32.726 32.500 0.030 0.000 0.795 70 K HN 0.213 nan 8.250 nan 0.000 0.459 71 L N 0.000 121.229 121.223 0.010 0.000 2.949 71 L HA 0.000 4.340 4.340 0.000 0.000 0.249 71 L CA 0.000 54.844 54.840 0.007 0.000 0.813 71 L CB 0.000 42.064 42.059 0.008 0.000 0.961 71 L HN 0.000 nan 8.230 nan 0.000 0.502