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 2r5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 2.042 121.642 119.600 0.000 0.000 2.254 2 M HA 0.055 4.537 4.480 0.003 0.000 0.265 2 M C 1.676 177.976 176.300 0.000 0.000 1.066 2 M CA 1.960 57.260 55.300 0.000 0.000 1.123 2 M CB 0.082 32.682 32.600 0.000 0.000 1.388 2 M HN 0.169 nan 8.290 nan 0.000 0.425 3 K N -1.214 119.186 120.400 0.000 0.000 2.305 3 K HA -0.087 4.234 4.320 0.003 0.000 0.199 3 K C 1.954 178.554 176.600 0.000 0.000 1.047 3 K CA 1.123 57.410 56.287 0.000 0.000 0.976 3 K CB -0.381 32.119 32.500 -0.000 0.000 0.765 3 K HN 0.448 nan 8.250 nan 0.000 0.474 4 Q N 1.421 121.221 119.800 0.000 0.000 2.050 4 Q HA -0.091 4.251 4.340 0.003 0.000 0.202 4 Q C 1.882 177.882 176.000 0.000 0.000 0.980 4 Q CA 1.900 57.703 55.803 0.000 0.000 0.840 4 Q CB -0.162 28.576 28.738 0.000 0.000 0.898 4 Q HN 0.460 nan 8.270 nan 0.000 0.424 5 I N 0.774 121.344 120.570 0.000 0.000 2.113 5 I HA -0.338 3.834 4.170 0.003 0.000 0.242 5 I C 2.608 178.725 176.117 0.000 0.000 1.064 5 I CA 1.822 63.123 61.300 0.000 0.000 1.320 5 I CB -0.524 37.476 38.000 0.000 0.000 1.028 5 I HN 0.414 nan 8.210 nan 0.000 0.406 6 E N 0.880 121.080 120.200 0.000 0.000 2.051 6 E HA -0.268 4.084 4.350 0.003 0.000 0.192 6 E C 1.751 178.351 176.600 -0.000 0.000 0.991 6 E CA 1.855 58.255 56.400 0.000 0.000 0.799 6 E CB -0.045 29.655 29.700 -0.000 0.000 0.748 6 E HN 0.423 nan 8.360 nan 0.000 0.449 7 D N 0.528 120.928 120.400 -0.000 0.000 2.104 7 D HA -0.156 4.486 4.640 0.003 0.000 0.194 7 D C 1.957 178.257 176.300 0.000 0.000 0.994 7 D CA 1.289 55.289 54.000 -0.000 0.000 0.830 7 D CB -0.123 40.677 40.800 -0.000 0.000 0.959 7 D HN 0.159 nan 8.370 nan 0.000 0.452 8 K N 0.032 120.432 120.400 0.000 0.000 2.057 8 K HA -0.044 4.278 4.320 0.003 0.000 0.207 8 K C 2.311 178.911 176.600 0.000 0.000 1.049 8 K CA 0.589 56.876 56.287 0.000 0.000 0.931 8 K CB -0.069 32.431 32.500 0.000 0.000 0.714 8 K HN 0.179 nan 8.250 nan 0.000 0.440 9 I N 1.147 121.717 120.570 0.000 0.000 2.163 9 I HA -0.275 3.897 4.170 0.003 0.000 0.243 9 I C 2.035 178.152 176.117 0.000 0.000 1.085 9 I CA 1.295 62.595 61.300 0.000 0.000 1.347 9 I CB -0.150 37.850 38.000 0.000 0.000 1.044 9 I HN 0.121 nan 8.210 nan 0.000 0.408 10 E N 0.703 120.903 120.200 0.000 0.000 2.106 10 E HA -0.207 4.145 4.350 0.003 0.000 0.192 10 E C 2.021 178.621 176.600 -0.000 0.000 0.984 10 E CA 1.056 57.456 56.400 -0.000 0.000 0.806 10 E CB -0.103 29.597 29.700 -0.000 0.000 0.750 10 E HN 0.412 nan 8.360 nan 0.000 0.458 11 E N -0.212 119.988 120.200 -0.000 0.000 2.107 11 E HA -0.064 4.288 4.350 0.003 0.000 0.191 11 E C 1.941 178.541 176.600 0.000 0.000 0.982 11 E CA 0.669 57.069 56.400 0.000 0.000 0.809 11 E CB -0.056 29.644 29.700 0.000 0.000 0.756 11 E HN 0.251 nan 8.360 nan 0.000 0.459 12 I N 0.958 121.528 120.570 0.000 0.000 2.179 12 I HA -0.283 3.889 4.170 0.003 0.000 0.242 12 I C 2.145 178.262 176.117 0.000 0.000 1.088 12 I CA 1.286 62.587 61.300 0.000 0.000 1.357 12 I CB -0.256 37.744 38.000 0.000 0.000 1.051 12 I HN 0.121 nan 8.210 nan 0.000 0.409 13 E N 0.281 120.481 120.200 0.000 0.000 2.058 13 E HA -0.259 4.093 4.350 0.003 0.000 0.194 13 E C 2.287 178.887 176.600 -0.000 0.000 0.997 13 E CA 1.760 58.160 56.400 0.000 0.000 0.801 13 E CB -0.168 29.532 29.700 -0.000 0.000 0.746 13 E HN 0.387 nan 8.360 nan 0.000 0.450 14 S N 0.716 116.416 115.700 -0.000 0.000 2.368 14 S HA -0.218 4.254 4.470 0.003 0.000 0.225 14 S C 1.953 176.553 174.600 -0.000 0.000 1.030 14 S CA 1.617 59.817 58.200 -0.000 0.000 0.999 14 S CB -0.042 63.158 63.200 -0.000 0.000 0.844 14 S HN -0.005 nan 8.310 nan 0.000 0.459 15 K N 0.797 121.197 120.400 0.000 0.000 2.147 15 K HA 0.023 4.345 4.320 0.003 0.000 0.205 15 K C 2.477 179.077 176.600 0.000 0.000 1.049 15 K CA 1.406 57.693 56.287 0.000 0.000 0.936 15 K CB -0.206 32.294 32.500 0.000 0.000 0.722 15 K HN 0.532 nan 8.250 nan 0.000 0.446 16 Q N -0.224 119.577 119.800 0.000 0.000 2.119 16 Q HA -0.123 4.219 4.340 0.003 0.000 0.201 16 Q C 1.861 177.861 176.000 0.000 0.000 0.972 16 Q CA 1.320 57.123 55.803 0.000 0.000 0.847 16 Q CB 0.008 28.746 28.738 0.000 0.000 0.903 16 Q HN 0.220 nan 8.270 nan 0.000 0.433 17 K N 0.942 121.342 120.400 -0.000 0.000 2.057 17 K HA -0.177 4.145 4.320 0.003 0.000 0.206 17 K C 2.092 178.692 176.600 -0.000 0.000 1.050 17 K CA 1.172 57.459 56.287 -0.000 0.000 0.935 17 K CB -0.061 32.439 32.500 -0.001 0.000 0.715 17 K HN 0.033 nan 8.250 nan 0.000 0.439 18 K N 1.439 121.838 120.400 -0.000 0.000 2.032 18 K HA -0.170 4.152 4.320 0.003 0.000 0.209 18 K C 1.962 178.562 176.600 0.000 0.000 1.048 18 K CA 1.493 57.780 56.287 -0.000 0.000 0.927 18 K CB -0.150 32.350 32.500 -0.000 0.000 0.712 18 K HN 0.035 nan 8.250 nan 0.000 0.441 19 I N 1.216 121.786 120.570 0.000 0.000 2.226 19 I HA -0.240 3.932 4.170 0.003 0.000 0.245 19 I C 2.423 178.541 176.117 0.001 0.000 1.100 19 I CA 1.192 62.493 61.300 0.001 0.000 1.374 19 I CB -0.239 37.761 38.000 0.001 0.000 1.057 19 I HN 0.280 nan 8.210 nan 0.000 0.413 20 E N 0.748 120.948 120.200 0.001 0.000 2.110 20 E HA -0.183 4.168 4.350 0.003 0.000 0.193 20 E C 1.853 178.453 176.600 0.000 0.000 0.988 20 E CA 0.983 57.383 56.400 0.000 0.000 0.804 20 E CB -0.373 29.327 29.700 0.000 0.000 0.745 20 E HN 0.511 nan 8.360 nan 0.000 0.458 21 N N 1.192 119.892 118.700 -0.000 0.000 2.166 21 N HA -0.142 4.600 4.740 0.003 0.000 0.186 21 N C 1.664 177.174 175.510 -0.001 0.000 1.019 21 N CA 0.926 53.975 53.050 -0.001 0.000 0.856 21 N CB -0.188 38.298 38.487 -0.001 0.000 0.993 21 N HN 0.384 nan 8.380 nan 0.000 0.426 22 E N 0.548 120.748 120.200 0.000 0.000 2.072 22 E HA -0.042 4.309 4.350 0.003 0.000 0.191 22 E C 1.999 178.600 176.600 0.001 0.000 0.985 22 E CA 0.525 56.926 56.400 0.001 0.000 0.801 22 E CB -0.054 29.647 29.700 0.001 0.000 0.750 22 E HN 0.334 nan 8.360 nan 0.000 0.452 23 I N 1.404 121.975 120.570 0.002 0.000 2.179 23 I HA -0.278 3.893 4.170 0.003 0.000 0.242 23 I C 2.589 178.707 176.117 0.002 0.000 1.088 23 I CA 0.974 62.275 61.300 0.002 0.000 1.357 23 I CB -0.310 37.692 38.000 0.002 0.000 1.051 23 I HN 0.092 nan 8.210 nan 0.000 0.409 24 A N 0.841 123.661 122.820 0.001 0.000 1.908 24 A HA -0.224 4.098 4.320 0.003 0.000 0.218 24 A C 2.364 179.948 177.584 -0.001 0.000 1.181 24 A CA 1.579 53.616 52.037 -0.000 0.000 0.627 24 A CB -0.574 18.425 19.000 -0.002 0.000 0.818 24 A HN 0.332 nan 8.150 nan 0.000 0.445 25 R N -0.661 119.838 120.500 -0.001 0.000 2.081 25 R HA -0.034 4.308 4.340 0.003 0.000 0.235 25 R C 1.992 178.293 176.300 0.001 0.000 1.131 25 R CA 1.558 57.657 56.100 -0.001 0.000 0.960 25 R CB -0.493 29.806 30.300 -0.001 0.000 0.856 25 R HN 0.573 nan 8.270 nan 0.000 0.436 26 I N 1.096 121.668 120.570 0.003 0.000 2.179 26 I HA -0.301 3.871 4.170 0.003 0.000 0.242 26 I C 2.136 178.258 176.117 0.008 0.000 1.088 26 I CA 1.509 62.812 61.300 0.006 0.000 1.357 26 I CB -0.195 37.809 38.000 0.006 0.000 1.051 26 I HN 0.108 nan 8.210 nan 0.000 0.409 27 K N 0.830 121.234 120.400 0.007 0.000 2.063 27 K HA -0.206 4.116 4.320 0.003 0.000 0.208 27 K C 2.110 178.715 176.600 0.009 0.000 1.048 27 K CA 1.440 57.732 56.287 0.009 0.000 0.928 27 K CB -0.159 32.345 32.500 0.007 0.000 0.713 27 K HN 0.282 nan 8.250 nan 0.000 0.442 28 K N 0.596 120.998 120.400 0.003 0.000 2.032 28 K HA -0.170 4.152 4.320 0.003 0.000 0.209 28 K C 2.127 178.729 176.600 0.003 0.000 1.048 28 K CA 1.170 57.456 56.287 -0.001 0.000 0.927 28 K CB -0.244 32.251 32.500 -0.009 0.000 0.712 28 K HN 0.034 nan 8.250 nan 0.000 0.441 29 L N 1.533 122.760 121.223 0.007 0.000 2.093 29 L HA -0.082 4.259 4.340 0.003 0.000 0.208 29 L C 1.918 178.804 176.870 0.027 0.000 1.085 29 L CA 1.317 56.166 54.840 0.014 0.000 0.755 29 L CB -0.382 41.684 42.059 0.012 0.000 0.904 29 L HN 0.149 nan 8.230 nan 0.000 0.435 30 L N -0.859 120.379 121.223 0.025 0.000 2.042 30 L HA -0.260 4.081 4.340 0.003 0.000 0.210 30 L C 2.657 179.555 176.870 0.048 0.000 1.076 30 L CA 1.129 55.989 54.840 0.033 0.000 0.749 30 L CB -0.437 41.638 42.059 0.026 0.000 0.893 30 L HN 0.360 nan 8.230 nan 0.000 0.432 31 Q N -0.350 119.476 119.800 0.043 0.000 2.124 31 Q HA -0.151 4.190 4.340 0.003 0.000 0.202 31 Q C 2.248 178.307 176.000 0.097 0.000 0.977 31 Q CA 1.346 57.186 55.803 0.060 0.000 0.850 31 Q CB -0.518 28.242 28.738 0.037 0.000 0.901 31 Q HN 0.504 nan 8.270 nan 0.000 0.429 32 L N 0.545 121.811 121.223 0.071 0.000 2.012 32 L HA -0.217 4.125 4.340 0.003 0.000 0.210 32 L C 2.546 179.524 176.870 0.180 0.000 1.073 32 L CA 1.914 56.816 54.840 0.104 0.000 0.748 32 L CB -1.141 40.943 42.059 0.042 0.000 0.891 32 L HN 0.359 nan 8.230 nan 0.000 0.431 33 T N -3.183 111.442 114.554 0.117 0.000 2.788 33 T HA -0.126 4.226 4.350 0.003 0.000 0.268 33 T C 1.829 176.592 174.700 0.106 0.000 1.044 33 T CA 1.188 63.352 62.100 0.105 0.000 1.139 33 T CB -0.785 68.120 68.868 0.063 0.000 0.867 33 T HN 0.079 nan 8.240 nan 0.000 0.454 34 V N 0.130 120.107 119.914 0.105 0.000 2.282 34 V HA -0.154 3.968 4.120 0.003 0.000 0.249 34 V C 2.219 178.382 176.094 0.115 0.000 1.057 34 V CA 2.069 64.422 62.300 0.089 0.000 1.032 34 V CB -0.995 30.878 31.823 0.084 0.000 0.645 34 V HN 0.747 nan 8.190 nan 0.000 0.447 35 W N 1.151 122.451 121.300 -0.000 0.000 2.358 35 W HA -0.055 4.605 4.660 -0.000 0.000 0.303 35 W C 2.304 178.823 176.519 -0.000 0.000 1.208 35 W CA 1.744 59.089 57.345 -0.000 0.000 1.274 35 W CB -0.590 28.870 29.460 -0.000 0.000 1.138 35 W HN 0.232 nan 8.180 nan 0.000 0.515 36 G N 0.650 109.567 108.800 0.196 0.000 2.402 36 G HA2 -0.259 3.702 3.960 0.003 0.000 0.216 36 G HA3 -0.259 3.702 3.960 0.003 0.000 0.216 36 G C 1.465 176.289 174.900 -0.127 0.000 1.162 36 G CA 1.363 46.477 45.100 0.024 0.000 0.777 36 G HN 0.342 nan 8.290 nan 0.000 0.539 37 I N 0.373 120.904 120.570 -0.065 0.000 2.226 37 I HA -0.143 4.028 4.170 0.003 0.000 0.245 37 I C 2.671 178.709 176.117 -0.132 0.000 1.100 37 I CA 1.414 62.670 61.300 -0.075 0.000 1.374 37 I CB -0.171 37.810 38.000 -0.033 0.000 1.057 37 I HN 0.120 nan 8.210 nan 0.000 0.413 38 K N 0.473 120.768 120.400 -0.175 0.000 2.063 38 K HA -0.240 4.081 4.320 0.003 0.000 0.208 38 K C 2.277 178.699 176.600 -0.296 0.000 1.048 38 K CA 1.415 57.574 56.287 -0.214 0.000 0.928 38 K CB 0.085 32.449 32.500 -0.227 0.000 0.713 38 K HN 0.232 nan 8.250 nan 0.000 0.442 39 Q N 0.509 120.027 119.800 -0.470 0.000 2.079 39 Q HA -0.116 4.225 4.340 0.003 0.000 0.200 39 Q C 2.270 178.117 176.000 -0.256 0.000 0.974 39 Q CA 1.222 56.741 55.803 -0.473 0.000 0.840 39 Q CB -0.326 27.956 28.738 -0.758 0.000 0.898 39 Q HN 0.384 nan 8.270 nan 0.000 0.430 40 L N 0.665 121.769 121.223 -0.199 0.000 2.046 40 L HA -0.215 4.127 4.340 0.003 0.000 0.208 40 L C 2.752 179.566 176.870 -0.094 0.000 1.077 40 L CA 1.470 56.241 54.840 -0.115 0.000 0.747 40 L CB -0.578 41.432 42.059 -0.081 0.000 0.896 40 L HN 0.332 nan 8.230 nan 0.000 0.432 41 Q N 0.285 120.025 119.800 -0.099 0.000 2.061 41 Q HA -0.248 4.094 4.340 0.003 0.000 0.204 41 Q C 2.293 178.248 176.000 -0.075 0.000 0.984 41 Q CA 2.023 57.781 55.803 -0.075 0.000 0.846 41 Q CB -0.088 28.607 28.738 -0.072 0.000 0.902 41 Q HN 0.504 nan 8.270 nan 0.000 0.421 42 A N 1.053 123.815 122.820 -0.097 0.000 1.908 42 A HA -0.222 4.099 4.320 0.003 0.000 0.218 42 A C 2.124 179.667 177.584 -0.069 0.000 1.181 42 A CA 1.589 53.575 52.037 -0.084 0.000 0.627 42 A CB -0.649 18.287 19.000 -0.107 0.000 0.818 42 A HN 0.419 nan 8.150 nan 0.000 0.445 43 R N -0.001 120.453 120.500 -0.076 0.000 2.081 43 R HA -0.109 4.233 4.340 0.003 0.000 0.235 43 R C 2.162 178.437 176.300 -0.042 0.000 1.131 43 R CA 1.809 57.875 56.100 -0.056 0.000 0.960 43 R CB -0.432 29.834 30.300 -0.058 0.000 0.856 43 R HN 0.753 nan 8.270 nan 0.000 0.436 44 I N -1.092 119.453 120.570 -0.043 0.000 2.500 44 I HA 0.031 4.202 4.170 0.003 0.000 0.252 44 I C 0.431 176.531 176.117 -0.028 0.000 1.142 44 I CA 0.571 61.852 61.300 -0.032 0.000 1.451 44 I CB 0.054 38.036 38.000 -0.030 0.000 1.093 44 I HN -0.047 nan 8.210 nan 0.000 0.430 45 L N 0.000 121.203 121.223 -0.033 0.000 2.949 45 L HA 0.000 4.342 4.340 0.003 0.000 0.249 45 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 45 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502