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 3knk_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 1.907 122.311 120.400 0.006 0.000 2.402 2 K HA 0.417 4.737 4.320 -0.000 0.000 0.285 2 K C -0.410 176.198 176.600 0.014 0.000 1.054 2 K CA -0.379 55.910 56.287 0.003 0.000 1.001 2 K CB 0.266 32.764 32.500 -0.004 0.000 0.946 2 K HN 0.256 nan 8.250 nan 0.000 0.473 3 R N 0.862 121.377 120.500 0.024 0.000 2.541 3 R HA 0.106 4.446 4.340 -0.000 0.000 0.254 3 R C 1.635 177.968 176.300 0.055 0.000 1.130 3 R CA -0.469 55.659 56.100 0.046 0.000 1.152 3 R CB 0.239 30.582 30.300 0.071 0.000 1.222 3 R HN 0.712 nan 8.270 nan 0.000 0.579 4 T N -0.452 114.155 114.554 0.087 0.000 2.701 4 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 4 T C 0.336 175.131 174.700 0.159 0.000 1.040 4 T CA 0.597 62.761 62.100 0.108 0.000 1.147 4 T CB -0.098 68.842 68.868 0.120 0.000 0.865 4 T HN 0.515 nan 8.240 nan 0.000 0.426 5 W N 3.211 124.515 121.300 0.005 0.000 2.659 5 W HA 0.281 4.941 4.660 -0.000 0.000 0.342 5 W C -0.923 175.601 176.519 0.009 0.000 1.287 5 W CA -0.696 56.653 57.345 0.007 0.000 1.460 5 W CB 0.160 29.622 29.460 0.002 0.000 1.503 5 W HN 0.317 nan 8.180 nan 0.000 0.483 6 Q N 7.887 127.293 119.800 -0.656 0.000 2.965 6 Q HA 0.195 4.535 4.340 -0.000 0.000 0.288 6 Q C -1.759 173.722 176.000 -0.865 0.000 0.974 6 Q CA -1.530 53.893 55.803 -0.633 0.000 0.849 6 Q CB 0.725 29.288 28.738 -0.291 0.000 1.280 6 Q HN 0.424 nan 8.270 nan 0.000 0.441 7 P HA -0.068 nan 4.420 nan 0.000 0.269 7 P C -0.392 176.674 177.300 -0.389 0.000 1.200 7 P CA 0.254 62.774 63.100 -0.966 0.000 0.779 7 P CB 0.793 32.195 31.700 -0.496 0.000 0.841 8 N N -0.394 118.186 118.700 -0.199 0.000 2.635 8 N HA 0.138 4.878 4.740 -0.000 0.000 0.260 8 N C 0.683 176.186 175.510 -0.010 0.000 1.078 8 N CA -0.780 52.215 53.050 -0.092 0.000 1.012 8 N CB 1.097 39.525 38.487 -0.098 0.000 1.677 8 N HN 0.112 nan 8.380 nan 0.000 0.514 9 R N 1.421 121.929 120.500 0.013 0.000 2.115 9 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 9 R C 1.945 178.273 176.300 0.047 0.000 1.100 9 R CA 0.800 56.928 56.100 0.046 0.000 0.980 9 R CB -0.037 30.288 30.300 0.040 0.000 0.875 9 R HN 0.551 nan 8.270 nan 0.000 0.445 10 R N 1.478 121.993 120.500 0.026 0.000 2.055 10 R HA -0.126 4.214 4.340 -0.000 0.000 0.226 10 R C 2.089 178.405 176.300 0.027 0.000 1.135 10 R CA 1.481 57.595 56.100 0.024 0.000 0.959 10 R CB -0.034 30.271 30.300 0.010 0.000 0.854 10 R HN -0.121 nan 8.270 nan 0.000 0.431 11 K N 1.191 121.601 120.400 0.016 0.000 2.001 11 K HA -0.263 4.057 4.320 -0.000 0.000 0.223 11 K C 2.084 178.713 176.600 0.048 0.000 1.055 11 K CA 2.429 58.725 56.287 0.015 0.000 0.965 11 K CB -0.544 31.957 32.500 0.000 0.000 0.730 11 K HN 0.126 nan 8.250 nan 0.000 0.449 12 R N -0.142 120.426 120.500 0.114 0.000 2.113 12 R HA -0.221 4.119 4.340 -0.000 0.000 0.244 12 R C 2.060 178.455 176.300 0.158 0.000 1.142 12 R CA 1.810 58.046 56.100 0.226 0.000 0.953 12 R CB -0.711 29.739 30.300 0.250 0.000 0.860 12 R HN 0.392 nan 8.270 nan 0.000 0.438 13 A N 1.693 124.576 122.820 0.105 0.000 1.862 13 A HA -0.280 4.040 4.320 -0.000 0.000 0.214 13 A C 1.765 179.381 177.584 0.053 0.000 1.228 13 A CA 2.151 54.238 52.037 0.083 0.000 0.665 13 A CB -0.824 18.213 19.000 0.062 0.000 0.845 13 A HN 0.397 nan 8.150 nan 0.000 0.459 14 K N -1.194 119.219 120.400 0.022 0.000 1.987 14 K HA -0.269 4.051 4.320 -0.000 0.000 0.232 14 K C 1.999 178.569 176.600 -0.051 0.000 1.034 14 K CA 2.266 58.547 56.287 -0.010 0.000 1.013 14 K CB -1.709 30.778 32.500 -0.022 0.000 0.736 14 K HN 0.606 nan 8.250 nan 0.000 0.446 15 T N 1.911 116.394 114.554 -0.119 0.000 2.341 15 T HA -0.198 4.152 4.350 -0.000 0.000 0.231 15 T C 1.413 175.924 174.700 -0.315 0.000 1.443 15 T CA 1.850 63.769 62.100 -0.302 0.000 1.212 15 T CB -0.673 67.867 68.868 -0.547 0.000 0.862 15 T HN 0.386 nan 8.240 nan 0.000 0.398 16 H N 1.410 120.506 119.070 0.044 0.000 2.660 16 H HA 0.467 5.023 4.556 0.000 0.000 0.310 16 H C 0.944 176.306 175.328 0.058 0.000 1.080 16 H CA -0.194 55.881 56.048 0.045 0.000 1.145 16 H CB -0.850 28.946 29.762 0.057 0.000 1.432 16 H HN 0.369 nan 8.280 nan 0.000 0.542 17 G N -0.326 108.536 108.800 0.104 0.000 2.502 17 G HA2 0.200 4.160 3.960 -0.000 0.000 0.305 17 G HA3 0.200 4.160 3.960 -0.000 0.000 0.305 17 G C 0.512 175.486 174.900 0.124 0.000 1.190 17 G CA -0.632 44.545 45.100 0.128 0.000 0.933 17 G HN 0.225 nan 8.290 nan 0.000 0.503 18 F N 0.524 120.501 119.950 0.045 0.000 2.011 18 F HA -0.136 4.391 4.527 -0.000 0.000 0.296 18 F C 2.842 178.657 175.800 0.026 0.000 1.144 18 F CA 2.251 60.272 58.000 0.036 0.000 1.185 18 F CB -0.216 38.803 39.000 0.031 0.000 0.961 18 F HN 0.467 nan 8.300 nan 0.000 0.485 19 R N 0.116 120.661 120.500 0.076 0.000 2.159 19 R HA -0.312 4.028 4.340 -0.000 0.000 0.249 19 R C 2.319 178.533 176.300 -0.143 0.000 1.136 19 R CA 2.000 58.071 56.100 -0.050 0.000 0.951 19 R CB -1.027 29.326 30.300 0.088 0.000 0.876 19 R HN 0.525 nan 8.270 nan 0.000 0.440 20 A N 0.560 123.329 122.820 -0.086 0.000 1.933 20 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 20 A C 1.934 179.441 177.584 -0.128 0.000 1.175 20 A CA 1.096 53.079 52.037 -0.089 0.000 0.628 20 A CB -0.351 18.608 19.000 -0.068 0.000 0.814 20 A HN 0.213 nan 8.150 nan 0.000 0.444 21 R N -0.914 119.487 120.500 -0.165 0.000 2.341 21 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 21 R C 1.333 177.488 176.300 -0.242 0.000 1.082 21 R CA 0.780 56.776 56.100 -0.173 0.000 1.017 21 R CB -0.352 29.851 30.300 -0.161 0.000 0.860 21 R HN 0.492 nan 8.270 nan 0.000 0.473 22 M N -0.637 118.775 119.600 -0.315 0.000 2.447 22 M HA 0.060 4.540 4.480 -0.000 0.000 0.266 22 M C 1.902 178.114 176.300 -0.147 0.000 1.120 22 M CA 1.065 56.193 55.300 -0.287 0.000 1.166 22 M CB -0.508 31.862 32.600 -0.384 0.000 1.349 22 M HN 0.001 nan 8.290 nan 0.000 0.463 23 R N -0.322 120.110 120.500 -0.113 0.000 2.075 23 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 23 R C 1.119 177.385 176.300 -0.056 0.000 1.126 23 R CA 1.159 57.218 56.100 -0.068 0.000 0.963 23 R CB -0.701 29.567 30.300 -0.054 0.000 0.858 23 R HN 0.275 nan 8.270 nan 0.000 0.435 24 T N 1.385 115.903 114.554 -0.060 0.000 2.780 24 T HA 0.177 4.527 4.350 -0.000 0.000 0.294 24 T C -2.062 172.613 174.700 -0.042 0.000 0.949 24 T CA -2.324 59.749 62.100 -0.045 0.000 1.074 24 T CB 1.447 70.292 68.868 -0.039 0.000 0.910 24 T HN -0.123 nan 8.240 nan 0.000 0.501 25 P HA 0.045 nan 4.420 nan 0.000 0.222 25 P C 1.483 178.769 177.300 -0.022 0.000 1.147 25 P CA 0.698 63.784 63.100 -0.025 0.000 0.790 25 P CB -0.015 31.675 31.700 -0.017 0.000 0.780 26 G N -0.248 108.539 108.800 -0.022 0.000 2.402 26 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 26 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 26 G C 1.749 176.637 174.900 -0.021 0.000 1.162 26 G CA 0.826 45.916 45.100 -0.016 0.000 0.777 26 G HN 0.336 nan 8.290 nan 0.000 0.539 27 G N 0.444 109.224 108.800 -0.033 0.000 2.404 27 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 27 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 27 G C 1.861 176.729 174.900 -0.054 0.000 1.174 27 G CA 0.714 45.788 45.100 -0.043 0.000 0.780 27 G HN 0.381 nan 8.290 nan 0.000 0.537 28 R N 0.438 120.900 120.500 -0.064 0.000 2.122 28 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 28 R C 2.539 178.821 176.300 -0.030 0.000 1.129 28 R CA 1.787 57.849 56.100 -0.064 0.000 0.925 28 R CB -0.548 29.723 30.300 -0.048 0.000 0.850 28 R HN 0.342 nan 8.270 nan 0.000 0.431 29 K N 0.950 121.339 120.400 -0.018 0.000 2.207 29 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 29 K C 1.899 178.500 176.600 0.002 0.000 1.046 29 K CA 1.995 58.279 56.287 -0.004 0.000 0.929 29 K CB -0.069 32.428 32.500 -0.004 0.000 0.720 29 K HN 0.082 nan 8.250 nan 0.000 0.463 30 V N 1.599 121.513 119.914 -0.001 0.000 2.237 30 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 30 V C 2.441 178.547 176.094 0.020 0.000 1.046 30 V CA 1.855 64.161 62.300 0.009 0.000 1.007 30 V CB -0.636 31.194 31.823 0.011 0.000 0.638 30 V HN 0.330 nan 8.190 nan 0.000 0.445 31 L N 0.078 121.312 121.223 0.019 0.000 2.054 31 L HA -0.345 3.995 4.340 -0.000 0.000 0.220 31 L C 2.643 179.544 176.870 0.052 0.000 1.081 31 L CA 2.629 57.499 54.840 0.050 0.000 0.780 31 L CB -0.875 41.215 42.059 0.050 0.000 0.893 31 L HN 0.457 nan 8.230 nan 0.000 0.438 32 K N 0.440 120.861 120.400 0.035 0.000 1.971 32 K HA -0.261 4.059 4.320 -0.000 0.000 0.221 32 K C 2.223 178.842 176.600 0.031 0.000 1.050 32 K CA 1.813 58.120 56.287 0.033 0.000 0.967 32 K CB -0.187 32.326 32.500 0.022 0.000 0.733 32 K HN 0.083 nan 8.250 nan 0.000 0.445 33 R N 0.223 120.737 120.500 0.023 0.000 2.168 33 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 33 R C 2.477 178.791 176.300 0.023 0.000 1.123 33 R CA 2.703 58.814 56.100 0.019 0.000 0.928 33 R CB -0.346 29.962 30.300 0.013 0.000 0.873 33 R HN 0.367 nan 8.270 nan 0.000 0.434 34 R N -0.362 120.155 120.500 0.029 0.000 2.117 34 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 34 R C 2.371 178.700 176.300 0.047 0.000 1.143 34 R CA 1.438 57.559 56.100 0.034 0.000 0.968 34 R CB -0.434 29.893 30.300 0.045 0.000 0.863 34 R HN 0.284 nan 8.270 nan 0.000 0.444 35 R N 1.144 121.677 120.500 0.055 0.000 2.193 35 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 35 R C 2.145 178.476 176.300 0.051 0.000 1.055 35 R CA 0.995 57.133 56.100 0.063 0.000 0.995 35 R CB 0.160 30.503 30.300 0.070 0.000 0.893 35 R HN 0.332 nan 8.270 nan 0.000 0.459 36 Q N 0.122 119.946 119.800 0.039 0.000 2.391 36 Q HA -0.058 4.282 4.340 -0.000 0.000 0.211 36 Q C 1.684 177.700 176.000 0.027 0.000 0.908 36 Q CA 0.576 56.398 55.803 0.031 0.000 0.920 36 Q CB 0.286 29.039 28.738 0.024 0.000 1.056 36 Q HN 0.112 nan 8.270 nan 0.000 0.523 37 K N -0.309 120.105 120.400 0.023 0.000 1.991 37 K HA 0.009 4.329 4.320 -0.000 0.000 0.208 37 K C 0.392 177.004 176.600 0.020 0.000 1.038 37 K CA 1.541 57.836 56.287 0.012 0.000 0.943 37 K CB 0.053 32.554 32.500 0.002 0.000 0.736 37 K HN 0.282 nan 8.250 nan 0.000 0.440 38 G N 1.441 110.260 108.800 0.032 0.000 2.321 38 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.177 38 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.177 38 G C -0.636 174.298 174.900 0.058 0.000 1.072 38 G CA -0.658 44.478 45.100 0.061 0.000 0.768 38 G HN 0.057 nan 8.290 nan 0.000 0.481 39 R N -0.940 119.587 120.500 0.045 0.000 2.822 39 R HA 0.301 4.641 4.340 -0.000 0.000 0.277 39 R C 0.891 177.310 176.300 0.198 0.000 1.102 39 R CA -0.386 55.725 56.100 0.019 0.000 1.207 39 R CB 0.239 30.553 30.300 0.024 0.000 1.139 39 R HN 0.302 nan 8.270 nan 0.000 0.557 40 W N 0.380 121.683 121.300 0.005 0.000 2.942 40 W HA 0.172 4.832 4.660 0.000 0.000 0.263 40 W C 0.197 176.720 176.519 0.007 0.000 1.296 40 W CA 0.048 57.395 57.345 0.003 0.000 1.504 40 W CB 0.162 29.621 29.460 -0.001 0.000 1.096 40 W HN 0.231 nan 8.180 nan 0.000 0.639 41 R N 0.724 121.354 120.500 0.216 0.000 2.575 41 R HA 0.206 4.546 4.340 -0.000 0.000 0.292 41 R C 0.724 177.090 176.300 0.111 0.000 1.246 41 R CA -0.287 55.896 56.100 0.139 0.000 0.973 41 R CB 0.873 31.246 30.300 0.121 0.000 1.187 41 R HN -0.132 nan 8.270 nan 0.000 0.478 42 L N 0.480 121.775 121.223 0.119 0.000 2.642 42 L HA 0.042 4.382 4.340 -0.000 0.000 0.236 42 L C 0.185 177.134 176.870 0.132 0.000 1.169 42 L CA 0.933 55.847 54.840 0.124 0.000 0.851 42 L CB -0.501 41.653 42.059 0.159 0.000 0.968 42 L HN 0.453 nan 8.230 nan 0.000 0.453 43 T N -1.032 113.599 114.554 0.127 0.000 2.956 43 T HA 0.384 4.734 4.350 -0.000 0.000 0.312 43 T C -2.544 172.216 174.700 0.099 0.000 1.151 43 T CA -0.973 61.206 62.100 0.131 0.000 1.024 43 T CB 2.517 71.494 68.868 0.181 0.000 1.140 43 T HN -0.257 nan 8.240 nan 0.000 0.473 44 P HA 0.450 nan 4.420 nan 0.000 0.271 44 P C -1.159 176.191 177.300 0.084 0.000 1.226 44 P CA -0.255 62.881 63.100 0.060 0.000 0.765 44 P CB 0.371 32.094 31.700 0.038 0.000 0.835 45 A N 3.208 126.069 122.820 0.069 0.000 2.293 45 A HA 0.703 5.024 4.320 -0.000 0.000 0.302 45 A C -0.644 176.984 177.584 0.073 0.000 1.119 45 A CA -0.378 51.701 52.037 0.071 0.000 0.823 45 A CB 0.724 19.759 19.000 0.059 0.000 1.097 45 A HN 0.380 nan 8.150 nan 0.000 0.491 46 V N 1.906 121.864 119.914 0.073 0.000 2.882 46 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 46 V C -0.767 175.362 176.094 0.058 0.000 1.273 46 V CA -0.911 61.433 62.300 0.073 0.000 0.949 46 V CB 1.929 33.807 31.823 0.091 0.000 1.071 46 V HN 1.231 nan 8.190 nan 0.000 0.432 47 R N 3.101 123.630 120.500 0.047 0.000 2.720 47 R HA 0.934 5.274 4.340 -0.000 0.000 0.272 47 R C -0.852 175.468 176.300 0.033 0.000 0.991 47 R CA -0.855 55.267 56.100 0.036 0.000 1.010 47 R CB 1.094 31.411 30.300 0.028 0.000 1.141 47 R HN 0.402 nan 8.270 nan 0.000 0.494 48 K N -0.070 120.346 120.400 0.027 0.000 2.340 48 K HA 0.925 5.245 4.320 -0.000 0.000 0.244 48 K C -0.090 176.521 176.600 0.018 0.000 0.973 48 K CA -0.643 55.658 56.287 0.024 0.000 0.828 48 K CB 1.778 34.293 32.500 0.024 0.000 1.226 48 K HN 0.916 nan 8.250 nan 0.000 0.437 49 R N 0.000 120.509 120.500 0.016 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535