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 1hji_1_B DATA FIRST_RESID 19 DATA SEQUENCE DRGLTSRDRR RIARWEKRIA YALKNG 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 19 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 19 D C 0.000 176.299 176.300 -0.002 0.000 2.045 19 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 19 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 20 R N 0.685 121.183 120.500 -0.002 0.000 2.637 20 R HA 0.359 4.697 4.340 -0.003 0.000 0.291 20 R C 0.682 176.980 176.300 -0.004 0.000 0.963 20 R CA -0.385 55.713 56.100 -0.003 0.000 0.901 20 R CB 1.344 31.642 30.300 -0.002 0.000 1.160 20 R HN 0.214 8.483 8.270 -0.002 0.000 0.457 21 G N 1.270 110.067 108.800 -0.005 0.000 2.534 21 G HA2 -0.069 3.887 3.960 -0.006 0.000 0.217 21 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.217 21 G C 0.033 174.929 174.900 -0.005 0.000 1.128 21 G CA 0.100 45.197 45.100 -0.005 0.000 0.784 21 G HN 0.243 8.530 8.290 -0.005 0.000 0.542 22 L N -0.337 120.883 121.223 -0.005 0.000 2.343 22 L HA 0.164 4.501 4.340 -0.005 0.000 0.275 22 L C -0.774 176.095 176.870 -0.002 0.000 1.056 22 L CA -0.596 54.242 54.840 -0.005 0.000 0.804 22 L CB 1.014 43.070 42.059 -0.005 0.000 1.203 22 L HN -0.742 7.439 8.230 -0.005 0.046 0.440 23 T N -3.599 110.954 114.554 -0.001 0.000 2.870 23 T HA 0.288 4.637 4.350 -0.000 0.000 0.277 23 T C 0.706 175.406 174.700 0.001 0.000 1.000 23 T CA -2.047 60.053 62.100 -0.000 0.000 0.982 23 T CB 2.348 71.215 68.868 -0.000 0.000 1.249 23 T HN -0.330 7.909 8.240 -0.002 0.000 0.589 24 S N -1.844 113.857 115.700 0.002 0.000 2.462 24 S HA -0.295 4.177 4.470 0.004 0.000 0.243 24 S C 1.919 176.522 174.600 0.005 0.000 1.003 24 S CA 2.719 60.921 58.200 0.003 0.000 0.970 24 S CB -0.336 62.866 63.200 0.002 0.000 0.762 24 S HN 0.328 8.639 8.310 0.001 0.000 0.510 25 R N -0.051 120.451 120.500 0.004 0.000 2.090 25 R HA -0.088 4.256 4.340 0.006 0.000 0.219 25 R C 1.272 177.576 176.300 0.007 0.000 1.100 25 R CA 1.592 57.695 56.100 0.005 0.000 0.991 25 R CB -0.412 29.890 30.300 0.003 0.000 0.893 25 R HN -0.658 7.551 8.270 0.002 0.062 0.443 26 D N -0.122 120.281 120.400 0.004 0.000 2.137 26 D HA -0.346 4.294 4.640 0.001 0.000 0.193 26 D C 1.542 177.845 176.300 0.006 0.000 0.993 26 D CA 3.520 57.522 54.000 0.002 0.000 0.846 26 D CB 0.015 40.813 40.800 -0.002 0.000 0.990 26 D HN -0.811 7.484 8.370 0.002 0.077 0.448 27 R N -0.863 119.641 120.500 0.006 0.000 2.133 27 R HA -0.423 3.923 4.340 0.009 0.000 0.245 27 R C 2.540 178.854 176.300 0.023 0.000 1.137 27 R CA 3.379 59.486 56.100 0.012 0.000 0.947 27 R CB -0.161 30.146 30.300 0.011 0.000 0.865 27 R HN -0.532 7.740 8.270 0.004 0.000 0.437 28 R N -2.443 118.069 120.500 0.021 0.000 2.115 28 R HA -0.336 4.024 4.340 0.033 0.000 0.230 28 R C 2.100 178.421 176.300 0.036 0.000 1.111 28 R CA 3.143 59.259 56.100 0.027 0.000 0.976 28 R CB -0.303 30.007 30.300 0.017 0.000 0.870 28 R HN -0.552 7.730 8.270 0.015 -0.003 0.445 29 R N 0.090 120.608 120.500 0.029 0.000 2.096 29 R HA -0.296 4.064 4.340 0.034 0.000 0.240 29 R C 2.460 178.796 176.300 0.059 0.000 1.139 29 R CA 3.286 59.406 56.100 0.034 0.000 0.952 29 R CB -0.304 30.008 30.300 0.019 0.000 0.854 29 R HN 0.257 8.297 8.270 0.020 0.242 0.436 30 I N -2.141 118.461 120.570 0.054 0.000 2.286 30 I HA -0.358 3.862 4.170 0.084 0.000 0.245 30 I C 1.844 178.070 176.117 0.181 0.000 1.104 30 I CA 3.076 64.427 61.300 0.085 0.000 1.397 30 I CB 0.010 38.021 38.000 0.018 0.000 1.072 30 I HN -0.617 7.613 8.210 0.034 0.000 0.417 31 A N 1.168 124.066 122.820 0.130 0.000 1.940 31 A HA -0.344 4.286 4.320 0.167 -0.210 0.221 31 A C 2.274 179.945 177.584 0.144 0.000 1.190 31 A CA 3.002 55.121 52.037 0.137 0.000 0.647 31 A CB -0.900 18.146 19.000 0.077 0.000 0.821 31 A HN -0.254 7.948 8.150 0.087 0.000 0.457 32 R N -1.493 119.077 120.500 0.117 0.000 2.185 32 R HA -0.390 3.980 4.340 0.050 0.000 0.247 32 R C 1.815 178.196 176.300 0.135 0.000 1.159 32 R CA 3.225 59.380 56.100 0.092 0.000 0.988 32 R CB -0.370 29.976 30.300 0.076 0.000 0.871 32 R HN -0.457 7.870 8.270 0.099 0.002 0.458 33 W N -0.255 121.049 121.300 0.007 0.000 2.350 33 W HA -0.337 4.331 4.660 0.013 0.000 0.289 33 W C 1.502 178.030 176.519 0.016 0.000 1.215 33 W CA 3.680 61.032 57.345 0.011 0.000 1.236 33 W CB -0.068 29.397 29.460 0.008 0.000 1.130 33 W HN 0.632 8.834 8.180 0.343 0.184 0.541 34 E N -3.819 116.348 120.200 -0.055 0.000 2.447 34 E HA -0.029 4.010 4.350 -0.518 0.000 0.204 34 E C 1.968 178.498 176.600 -0.117 0.000 0.977 34 E CA 1.639 57.898 56.400 -0.235 0.000 0.950 34 E CB 0.545 30.207 29.700 -0.063 0.000 0.975 34 E HN 0.343 8.636 8.360 0.154 0.159 0.496 35 K N -0.512 119.866 120.400 -0.036 0.000 2.323 35 K HA -0.016 4.293 4.320 -0.018 0.000 0.197 35 K C 2.218 178.813 176.600 -0.007 0.000 1.043 35 K CA 2.201 58.479 56.287 -0.016 0.000 0.997 35 K CB 0.368 32.870 32.500 0.003 0.000 0.807 35 K HN -0.134 7.999 8.250 0.006 0.120 0.497 36 R N -0.876 119.617 120.500 -0.013 0.000 2.075 36 R HA -0.104 4.257 4.340 0.035 0.000 0.220 36 R C 1.745 178.060 176.300 0.024 0.000 1.118 36 R CA 2.790 58.903 56.100 0.021 0.000 0.986 36 R CB 0.309 30.624 30.300 0.025 0.000 0.884 36 R HN 0.468 8.608 8.270 -0.022 0.117 0.439 37 I N -0.491 120.033 120.570 -0.077 0.000 2.091 37 I HA -0.584 3.540 4.170 -0.077 0.000 0.240 37 I C 1.256 177.341 176.117 -0.055 0.000 1.046 37 I CA 3.628 64.862 61.300 -0.110 0.000 1.306 37 I CB -0.346 37.490 38.000 -0.274 0.000 1.018 37 I HN -0.619 7.509 8.210 -0.135 0.000 0.404 38 A N -1.791 120.994 122.820 -0.057 0.000 1.915 38 A HA -0.398 3.890 4.320 -0.053 0.000 0.220 38 A C 2.105 179.702 177.584 0.021 0.000 1.198 38 A CA 3.102 55.125 52.037 -0.024 0.000 0.647 38 A CB -1.099 17.896 19.000 -0.008 0.000 0.825 38 A HN -0.178 7.916 8.150 -0.093 0.000 0.456 39 Y N 0.407 120.675 120.300 -0.053 0.000 2.138 39 Y HA -0.403 4.128 4.550 -0.032 0.000 0.286 39 Y C 1.370 177.250 175.900 -0.033 0.000 1.115 39 Y CA 3.329 61.407 58.100 -0.036 0.000 1.105 39 Y CB 0.188 38.631 38.460 -0.028 0.000 1.004 39 Y HN -0.550 7.756 8.280 0.183 0.084 0.494 40 A N -2.642 120.283 122.820 0.174 0.000 2.131 40 A HA -0.315 4.044 4.320 0.065 0.000 0.220 40 A C 0.443 178.007 177.584 -0.034 0.000 1.158 40 A CA 2.523 54.600 52.037 0.066 0.000 0.665 40 A CB -0.323 18.734 19.000 0.095 0.000 0.795 40 A HN 0.205 8.425 8.150 0.277 0.096 0.460 41 L N -4.150 117.041 121.223 -0.053 0.000 2.388 41 L HA 0.088 4.395 4.340 -0.056 0.000 0.209 41 L C 1.083 177.897 176.870 -0.094 0.000 1.061 41 L CA 1.610 56.410 54.840 -0.067 0.000 0.834 41 L CB 0.627 42.647 42.059 -0.066 0.000 1.029 41 L HN 0.091 8.051 8.230 -0.034 0.250 0.473 42 K N -1.889 118.439 120.400 -0.120 0.000 2.432 42 K HA -0.213 4.048 4.320 -0.098 0.000 0.196 42 K C 1.246 177.734 176.600 -0.188 0.000 1.038 42 K CA 1.878 58.085 56.287 -0.132 0.000 0.986 42 K CB -0.032 32.395 32.500 -0.121 0.000 0.782 42 K HN 0.093 8.150 8.250 -0.112 0.126 0.485 43 N N -3.105 115.440 118.700 -0.260 0.000 2.282 43 N HA 0.047 4.633 4.740 -0.255 0.000 0.185 43 N C -0.391 175.024 175.510 -0.158 0.000 1.099 43 N CA 0.327 53.209 53.050 -0.281 0.000 0.878 43 N CB 1.359 39.543 38.487 -0.506 0.000 0.993 43 N HN -0.295 7.877 8.380 -0.257 0.054 0.481 44 G N 0.000 108.730 108.800 -0.117 0.000 5.446 44 G HA2 0.000 nan 3.960 nan 0.000 0.244 44 G HA3 0.000 3.925 3.960 -0.059 0.000 0.244 44 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 44 G HN 0.000 8.058 8.290 -0.124 0.158 0.925