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 2axk_1_A DATA FIRST_RESID 2 DATA SEQUENCE IDTNVKcSGS SKcVKIcIDR YNTRGAKcIN GRcTcYP 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 2 I HA 0.000 4.015 4.170 -0.259 0.000 0.288 2 I C 0.000 175.996 176.117 -0.202 0.000 1.063 2 I CA 0.000 61.146 61.300 -0.256 0.000 1.566 2 I CB 0.000 37.852 38.000 -0.246 0.000 1.214 3 D N 6.685 127.003 120.400 -0.137 0.000 2.461 3 D HA 0.349 4.930 4.640 -0.098 0.000 0.240 3 D C 0.662 176.943 176.300 -0.031 0.000 1.094 3 D CA -0.660 53.288 54.000 -0.087 0.000 0.868 3 D CB 0.853 41.608 40.800 -0.075 0.000 1.062 3 D HN 0.166 8.456 8.370 -0.133 0.000 0.530 4 T N 3.995 118.547 114.554 -0.004 0.000 3.107 4 T HA -0.020 4.356 4.350 0.043 0.000 0.249 4 T C 0.355 175.064 174.700 0.014 0.000 1.096 4 T CA -0.672 61.446 62.100 0.029 0.000 1.012 4 T CB 0.115 69.016 68.868 0.056 0.000 0.977 4 T HN 0.390 8.622 8.240 -0.014 0.000 0.527 5 N N 0.371 119.072 118.700 0.002 0.000 2.727 5 N HA -0.440 4.300 4.740 -0.000 0.000 0.251 5 N C -1.990 173.523 175.510 0.006 0.000 1.040 5 N CA 1.117 54.168 53.050 0.002 0.000 0.712 5 N CB -0.569 37.920 38.487 0.004 0.000 0.912 5 N HN -0.506 8.002 8.380 -0.008 -0.133 0.545 6 V N 0.016 119.934 119.914 0.006 0.000 2.407 6 V HA 0.084 4.208 4.120 0.007 0.000 0.291 6 V C -0.759 175.340 176.094 0.009 0.000 1.018 6 V CA -1.393 60.911 62.300 0.008 0.000 0.842 6 V CB 2.156 33.985 31.823 0.009 0.000 0.996 6 V HN -0.000 8.192 8.190 0.003 0.000 0.426 7 K N 6.260 126.665 120.400 0.009 0.000 2.414 7 K HA -0.082 4.357 4.320 0.012 -0.112 0.272 7 K C 0.057 176.664 176.600 0.013 0.000 0.993 7 K CA 0.427 56.721 56.287 0.011 0.000 0.964 7 K CB -0.047 32.458 32.500 0.009 0.000 0.925 7 K HN 0.390 8.644 8.250 0.008 0.000 0.487 8 c N 1.786 120.396 118.600 0.016 0.000 2.349 8 c HA 0.123 4.704 4.570 0.018 0.000 0.348 8 c C 0.592 174.691 174.090 0.015 0.000 1.223 8 c CA -1.780 54.559 56.329 0.018 0.000 1.746 8 c CB -1.898 40.626 42.510 0.024 0.000 2.360 8 c HN -0.136 8.104 8.230 0.017 0.000 0.533 9 S N 6.728 122.435 115.700 0.013 0.000 2.768 9 S HA 0.005 4.481 4.470 0.010 0.000 0.246 9 S C -0.393 174.214 174.600 0.012 0.000 1.006 9 S CA 0.541 58.747 58.200 0.010 0.000 1.075 9 S CB -0.228 62.977 63.200 0.008 0.000 0.786 9 S HN 0.309 8.626 8.310 0.013 0.000 0.468 10 G N -0.475 108.334 108.800 0.015 0.000 3.226 10 G HA2 -0.162 3.808 3.960 0.016 0.000 0.685 10 G HA3 -0.162 3.806 3.960 0.014 0.000 0.685 10 G C 0.132 175.045 174.900 0.021 0.000 1.207 10 G CA -0.568 44.542 45.100 0.016 0.000 0.877 10 G HN -0.285 7.878 8.290 0.016 0.137 0.585 11 S N 3.403 119.118 115.700 0.025 0.000 2.469 11 S HA -0.347 4.146 4.470 0.038 0.000 0.238 11 S C 1.138 175.756 174.600 0.031 0.000 0.998 11 S CA 2.353 60.573 58.200 0.033 0.000 0.957 11 S CB 0.243 63.466 63.200 0.038 0.000 0.764 11 S HN 0.389 8.713 8.310 0.023 0.000 0.514 12 S N -0.296 115.418 115.700 0.023 0.000 2.562 12 S HA -0.100 4.384 4.470 0.023 0.000 0.221 12 S C 0.529 175.140 174.600 0.018 0.000 0.975 12 S CA 2.213 60.425 58.200 0.020 0.000 0.918 12 S CB -0.474 62.735 63.200 0.016 0.000 0.772 12 S HN 0.130 8.394 8.310 0.020 0.058 0.531 13 K N 2.143 122.553 120.400 0.018 0.000 2.044 13 K HA 0.005 4.332 4.320 0.012 0.000 0.204 13 K C 1.195 177.805 176.600 0.017 0.000 1.045 13 K CA 2.757 59.053 56.287 0.014 0.000 0.951 13 K CB 0.615 33.122 32.500 0.012 0.000 0.738 13 K HN -0.307 7.779 8.250 0.019 0.175 0.443 14 c N -1.591 117.023 118.600 0.022 0.000 2.432 14 c HA -0.245 4.338 4.570 0.021 0.000 0.277 14 c C 2.061 176.169 174.090 0.031 0.000 1.249 14 c CA 2.954 59.298 56.329 0.026 0.000 1.725 14 c CB -2.316 40.212 42.510 0.030 0.000 2.028 14 c HN -0.450 7.794 8.230 0.024 0.000 0.477 15 V N 0.918 120.854 119.914 0.036 0.000 2.568 15 V HA -0.463 3.747 4.120 0.048 -0.061 0.253 15 V C 0.343 176.455 176.094 0.031 0.000 1.072 15 V CA 3.942 66.266 62.300 0.040 0.000 1.084 15 V CB 0.211 32.058 31.823 0.041 0.000 0.676 15 V HN -0.362 7.850 8.190 0.036 0.000 0.469 16 K N -2.365 118.049 120.400 0.023 0.000 2.128 16 K HA -0.130 4.201 4.320 0.018 0.000 0.202 16 K C 2.341 178.948 176.600 0.012 0.000 1.050 16 K CA 2.586 58.883 56.287 0.016 0.000 0.966 16 K CB 0.330 32.837 32.500 0.012 0.000 0.759 16 K HN -0.969 7.263 8.250 0.022 0.031 0.454 17 I N -0.120 120.456 120.570 0.010 0.000 2.716 17 I HA -0.187 3.979 4.170 -0.006 0.000 0.259 17 I C 1.166 177.284 176.117 0.000 0.000 1.172 17 I CA 0.533 61.833 61.300 -0.000 0.000 1.478 17 I CB 0.173 38.170 38.000 -0.004 0.000 1.104 17 I HN -0.174 8.044 8.210 0.013 0.000 0.439 18 c N 0.535 119.147 118.600 0.021 0.000 2.432 18 c HA -0.319 4.275 4.570 0.040 0.000 0.282 18 c C 2.066 176.189 174.090 0.054 0.000 1.388 18 c CA 3.614 59.971 56.329 0.048 0.000 1.777 18 c CB -2.249 40.301 42.510 0.068 0.000 1.882 18 c HN 0.451 8.582 8.230 0.024 0.114 0.520 19 I N -2.090 118.501 120.570 0.034 0.000 2.286 19 I HA -0.289 4.139 4.170 0.048 -0.228 0.248 19 I C 1.469 177.591 176.117 0.008 0.000 1.115 19 I CA 3.066 64.385 61.300 0.030 0.000 1.392 19 I CB 0.068 38.081 38.000 0.022 0.000 1.065 19 I HN -0.742 7.452 8.210 0.027 0.033 0.418 20 D N -2.204 118.187 120.400 -0.015 0.000 2.277 20 D HA -0.153 4.469 4.640 -0.030 0.000 0.208 20 D C 1.487 177.731 176.300 -0.093 0.000 0.962 20 D CA 2.018 55.994 54.000 -0.041 0.000 0.865 20 D CB 0.391 41.168 40.800 -0.039 0.000 0.939 20 D HN -0.507 7.726 8.370 -0.011 0.130 0.510 21 R N -2.069 118.354 120.500 -0.128 0.000 2.070 21 R HA -0.163 3.968 4.340 -0.348 0.000 0.227 21 R C 1.241 177.267 176.300 -0.456 0.000 1.147 21 R CA 2.891 58.788 56.100 -0.339 0.000 0.924 21 R CB 0.654 30.752 30.300 -0.338 0.000 0.827 21 R HN -0.584 7.501 8.270 -0.070 0.143 0.431 22 Y N -4.506 115.787 120.300 -0.011 0.000 3.026 22 Y HA -0.009 4.535 4.550 -0.010 0.000 0.160 22 Y C 0.190 176.086 175.900 -0.007 0.000 0.896 22 Y CA 0.625 58.718 58.100 -0.011 0.000 1.769 22 Y CB 1.580 40.030 38.460 -0.016 0.000 1.264 22 Y HN -0.357 7.957 8.280 0.056 0.000 0.400 23 N N -3.504 115.315 118.700 0.199 0.000 2.093 23 N HA -0.007 4.778 4.740 0.074 0.000 0.226 23 N C -1.140 174.415 175.510 0.075 0.000 1.388 23 N CA -0.104 53.006 53.050 0.100 0.000 0.752 23 N CB 0.771 39.308 38.487 0.082 0.000 1.240 23 N HN -0.001 8.535 8.380 0.260 0.000 0.529 24 T N 1.020 115.627 114.554 0.088 0.000 2.944 24 T HA 0.223 4.603 4.350 0.050 0.000 0.284 24 T C -0.833 173.900 174.700 0.055 0.000 1.010 24 T CA -1.623 60.515 62.100 0.063 0.000 1.025 24 T CB 1.624 70.528 68.868 0.059 0.000 1.079 24 T HN -0.523 7.790 8.240 0.121 0.000 0.516 25 R N 2.152 122.682 120.500 0.049 0.000 2.565 25 R HA 0.430 4.795 4.340 0.040 0.000 0.347 25 R C -0.954 175.376 176.300 0.050 0.000 1.010 25 R CA -2.117 54.009 56.100 0.043 0.000 1.126 25 R CB 0.096 30.417 30.300 0.034 0.000 1.331 25 R HN 0.158 8.458 8.270 0.050 0.000 0.552 26 G N -0.127 108.711 108.800 0.064 0.000 2.744 26 G HA2 0.266 4.269 3.960 0.072 0.000 0.286 26 G HA3 0.266 4.284 3.960 0.096 0.000 0.286 26 G C -2.791 172.176 174.900 0.112 0.000 1.497 26 G CA 0.175 45.326 45.100 0.086 0.000 1.070 26 G HN -0.358 7.911 8.290 0.064 0.060 0.539 27 A N 4.338 127.223 122.820 0.108 0.000 2.486 27 A HA 0.742 5.296 4.320 0.148 -0.144 0.300 27 A C -2.006 175.659 177.584 0.136 0.000 1.048 27 A CA -1.076 51.031 52.037 0.116 0.000 0.696 27 A CB 3.250 22.284 19.000 0.057 0.000 1.278 27 A HN 0.183 8.386 8.150 0.088 0.000 0.405 28 K N 1.201 121.716 120.400 0.192 0.000 2.502 28 K HA 0.320 4.701 4.320 0.101 0.000 0.257 28 K C -2.036 174.649 176.600 0.142 0.000 0.938 28 K CA -1.243 55.138 56.287 0.156 0.000 0.819 28 K CB 4.309 36.902 32.500 0.156 0.000 1.333 28 K HN 0.800 9.085 8.250 0.231 0.104 0.434 29 c N 6.976 125.628 118.600 0.087 0.000 2.349 29 c HA 0.722 5.551 4.570 0.073 -0.215 0.348 29 c C -0.163 173.968 174.090 0.069 0.000 1.223 29 c CA -0.248 56.122 56.329 0.070 0.000 1.746 29 c CB -1.746 40.791 42.510 0.044 0.000 2.360 29 c HN 0.474 8.745 8.230 0.069 0.000 0.533 30 I N 6.691 127.313 120.570 0.086 0.000 3.673 30 I HA 0.151 4.350 4.170 0.047 0.000 0.281 30 I C -0.047 176.101 176.117 0.051 0.000 1.182 30 I CA 0.340 61.682 61.300 0.070 0.000 1.391 30 I CB 1.790 39.852 38.000 0.104 0.000 1.383 30 I HN -0.124 8.145 8.210 0.097 0.000 0.456 31 N N 0.051 118.784 118.700 0.056 0.000 2.273 31 N HA 0.034 4.794 4.740 0.032 0.000 0.231 31 N C 0.881 176.408 175.510 0.029 0.000 1.134 31 N CA -0.740 52.333 53.050 0.039 0.000 0.856 31 N CB 1.026 39.537 38.487 0.041 0.000 1.068 31 N HN -0.222 8.199 8.380 0.069 0.000 0.510 32 G N -0.634 108.184 108.800 0.030 0.000 2.195 32 G HA2 -0.317 3.656 3.960 0.021 0.000 0.224 32 G HA3 -0.317 3.654 3.960 0.019 0.000 0.224 32 G C -1.571 173.342 174.900 0.023 0.000 0.990 32 G CA -0.086 45.028 45.100 0.023 0.000 0.639 32 G HN 0.276 8.503 8.290 0.036 0.084 0.514 33 R N -2.021 118.496 120.500 0.027 0.000 2.888 33 R HA 0.415 4.799 4.340 0.020 -0.033 0.264 33 R C -1.738 174.580 176.300 0.030 0.000 1.045 33 R CA -2.296 53.817 56.100 0.023 0.000 0.962 33 R CB 2.947 33.255 30.300 0.015 0.000 1.210 33 R HN -0.758 7.633 8.270 0.034 -0.100 0.479 34 c N 1.300 119.913 118.600 0.021 0.000 2.349 34 c HA 0.235 4.987 4.570 0.045 -0.155 0.348 34 c C -0.535 173.550 174.090 -0.008 0.000 1.223 34 c CA 0.025 56.368 56.329 0.024 0.000 1.746 34 c CB -2.059 40.464 42.510 0.022 0.000 2.360 34 c HN 0.662 8.797 8.230 0.016 0.104 0.533 35 T N 8.133 122.675 114.554 -0.020 0.000 2.823 35 T HA 0.599 4.977 4.350 -0.179 -0.136 0.279 35 T C -0.672 173.838 174.700 -0.317 0.000 0.998 35 T CA -0.926 61.056 62.100 -0.197 0.000 0.994 35 T CB 2.220 70.929 68.868 -0.265 0.000 0.960 35 T HN 0.700 8.972 8.240 0.054 0.000 0.448 36 c N 5.206 123.586 118.600 -0.367 0.000 2.330 36 c HA 0.386 5.026 4.570 -0.081 -0.119 0.344 36 c C -0.838 173.003 174.090 -0.415 0.000 1.273 36 c CA -1.181 55.005 56.329 -0.239 0.000 1.879 36 c CB -0.277 42.184 42.510 -0.082 0.000 2.376 36 c HN 0.901 8.830 8.230 -0.328 0.105 0.534 37 Y N 2.134 122.433 120.300 -0.002 0.000 2.805 37 Y HA 0.337 4.876 4.550 -0.018 0.000 0.339 37 Y C -2.493 173.403 175.900 -0.007 0.000 1.012 37 Y CA -2.810 55.285 58.100 -0.009 0.000 1.262 37 Y CB 0.041 38.498 38.460 -0.006 0.000 1.100 37 Y HN 0.825 9.098 8.280 0.161 0.104 0.559 38 P HA 0.000 4.455 4.420 0.059 0.000 0.216 38 P CA 0.000 63.130 63.100 0.051 0.000 0.800 38 P CB 0.000 31.706 31.700 0.010 0.000 0.726