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 3kni_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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 1.607 122.020 120.400 0.020 0.000 2.312 2 K HA 0.527 4.847 4.320 -0.000 0.000 0.287 2 K C -0.509 176.113 176.600 0.036 0.000 1.062 2 K CA -0.559 55.742 56.287 0.024 0.000 0.934 2 K CB 0.528 33.038 32.500 0.017 0.000 1.027 2 K HN 0.248 nan 8.250 nan 0.000 0.478 3 R N 0.586 121.117 120.500 0.050 0.000 2.531 3 R HA 0.092 4.432 4.340 -0.000 0.000 0.260 3 R C 1.566 177.925 176.300 0.099 0.000 1.144 3 R CA -0.326 55.817 56.100 0.072 0.000 1.171 3 R CB 0.121 30.474 30.300 0.088 0.000 1.199 3 R HN 0.744 nan 8.270 nan 0.000 0.594 4 T N -1.250 113.375 114.554 0.119 0.000 2.915 4 T HA -0.100 4.249 4.350 -0.000 0.000 0.269 4 T C 0.284 175.158 174.700 0.289 0.000 1.071 4 T CA 0.655 62.848 62.100 0.155 0.000 1.132 4 T CB 0.056 68.993 68.868 0.115 0.000 0.878 4 T HN 0.521 nan 8.240 nan 0.000 0.479 5 W N 2.728 124.035 121.300 0.013 0.000 2.288 5 W HA 0.386 5.046 4.660 0.000 0.000 0.325 5 W C -0.990 175.536 176.519 0.011 0.000 1.019 5 W CA -1.132 56.222 57.345 0.015 0.000 1.403 5 W CB 0.632 30.102 29.460 0.015 0.000 1.226 5 W HN 0.145 nan 8.180 nan 0.000 0.391 6 Q N 7.102 126.787 119.800 -0.191 0.000 2.571 6 Q HA 0.218 4.558 4.340 -0.000 0.000 0.243 6 Q C -1.911 173.697 176.000 -0.655 0.000 1.055 6 Q CA -1.657 53.948 55.803 -0.330 0.000 0.815 6 Q CB 0.922 29.570 28.738 -0.149 0.000 1.151 6 Q HN 0.386 nan 8.270 nan 0.000 0.519 7 P HA 0.002 nan 4.420 nan 0.000 0.266 7 P C -0.523 176.498 177.300 -0.465 0.000 1.195 7 P CA 0.163 62.704 63.100 -0.933 0.000 0.768 7 P CB 0.747 32.036 31.700 -0.685 0.000 0.838 8 N N 1.551 120.031 118.700 -0.366 0.000 2.905 8 N HA 0.078 4.818 4.740 -0.000 0.000 0.255 8 N C 0.910 176.330 175.510 -0.150 0.000 1.199 8 N CA -0.716 52.210 53.050 -0.207 0.000 0.911 8 N CB 1.054 39.432 38.487 -0.181 0.000 1.550 8 N HN 0.114 nan 8.380 nan 0.000 0.599 9 R N 1.901 122.342 120.500 -0.099 0.000 2.103 9 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 9 R C 1.941 178.209 176.300 -0.054 0.000 1.132 9 R CA 1.518 57.583 56.100 -0.057 0.000 0.925 9 R CB -0.479 29.799 30.300 -0.036 0.000 0.842 9 R HN 0.529 nan 8.270 nan 0.000 0.430 10 R N 1.540 122.009 120.500 -0.051 0.000 2.179 10 R HA -0.287 4.053 4.340 -0.000 0.000 0.238 10 R C 2.171 178.439 176.300 -0.053 0.000 1.119 10 R CA 2.495 58.570 56.100 -0.042 0.000 0.915 10 R CB -0.427 29.848 30.300 -0.041 0.000 0.870 10 R HN 0.065 nan 8.270 nan 0.000 0.432 11 K N 0.561 120.918 120.400 -0.071 0.000 1.981 11 K HA -0.269 4.051 4.320 -0.000 0.000 0.228 11 K C 1.914 178.445 176.600 -0.115 0.000 1.050 11 K CA 2.532 58.768 56.287 -0.085 0.000 1.001 11 K CB -0.894 31.546 32.500 -0.101 0.000 0.738 11 K HN 0.316 nan 8.250 nan 0.000 0.447 12 R N -0.155 120.264 120.500 -0.135 0.000 2.273 12 R HA -0.328 4.012 4.340 -0.000 0.000 0.229 12 R C 2.086 178.266 176.300 -0.200 0.000 1.104 12 R CA 2.917 58.909 56.100 -0.181 0.000 0.870 12 R CB -1.249 29.017 30.300 -0.056 0.000 0.894 12 R HN 0.432 nan 8.270 nan 0.000 0.421 13 A N 1.064 123.839 122.820 -0.076 0.000 1.884 13 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 13 A C 2.072 179.644 177.584 -0.021 0.000 1.197 13 A CA 2.167 54.192 52.037 -0.020 0.000 0.637 13 A CB -0.722 18.285 19.000 0.011 0.000 0.827 13 A HN 0.443 nan 8.150 nan 0.000 0.450 14 K N -0.785 119.597 120.400 -0.030 0.000 2.304 14 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 14 K C 1.779 178.371 176.600 -0.013 0.000 1.044 14 K CA 1.918 58.196 56.287 -0.015 0.000 0.932 14 K CB -0.593 31.894 32.500 -0.022 0.000 0.735 14 K HN 0.687 nan 8.250 nan 0.000 0.468 15 T N -0.939 113.580 114.554 -0.058 0.000 3.111 15 T HA 0.040 4.390 4.350 -0.000 0.000 0.236 15 T C 0.979 175.761 174.700 0.137 0.000 0.984 15 T CA 0.297 62.394 62.100 -0.005 0.000 1.195 15 T CB -0.047 68.787 68.868 -0.057 0.000 0.929 15 T HN 0.204 nan 8.240 nan 0.000 0.431 16 H N 1.281 120.385 119.070 0.058 0.000 2.519 16 H HA 0.486 5.042 4.556 -0.000 0.000 0.289 16 H C 1.265 176.634 175.328 0.068 0.000 1.040 16 H CA -0.954 55.128 56.048 0.057 0.000 1.165 16 H CB -0.942 28.861 29.762 0.068 0.000 1.462 16 H HN 0.328 nan 8.280 nan 0.000 0.555 17 G N -0.099 108.783 108.800 0.137 0.000 2.744 17 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.257 17 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.257 17 G C 0.692 175.694 174.900 0.170 0.000 1.244 17 G CA -0.357 44.826 45.100 0.139 0.000 0.916 17 G HN 0.334 nan 8.290 nan 0.000 0.564 18 F N -0.048 119.931 119.950 0.047 0.000 2.118 18 F HA 0.064 4.591 4.527 -0.000 0.000 0.293 18 F C 2.945 178.765 175.800 0.034 0.000 1.102 18 F CA 1.339 59.363 58.000 0.041 0.000 1.247 18 F CB -0.022 38.998 39.000 0.033 0.000 1.017 18 F HN 0.377 nan 8.300 nan 0.000 0.475 19 R N 0.562 121.178 120.500 0.194 0.000 2.091 19 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 19 R C 2.463 178.738 176.300 -0.041 0.000 1.136 19 R CA 1.204 57.336 56.100 0.053 0.000 0.959 19 R CB -1.034 29.336 30.300 0.116 0.000 0.856 19 R HN 0.423 nan 8.270 nan 0.000 0.437 20 A N 1.917 124.743 122.820 0.010 0.000 1.863 20 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 20 A C 2.029 179.588 177.584 -0.041 0.000 1.233 20 A CA 1.853 53.893 52.037 0.005 0.000 0.655 20 A CB -0.585 18.444 19.000 0.049 0.000 0.839 20 A HN 0.184 nan 8.150 nan 0.000 0.454 21 R N -1.281 119.177 120.500 -0.070 0.000 2.168 21 R HA -0.231 4.108 4.340 -0.000 0.000 0.242 21 R C 2.149 178.365 176.300 -0.139 0.000 1.123 21 R CA 1.912 57.947 56.100 -0.109 0.000 0.928 21 R CB -1.168 29.028 30.300 -0.172 0.000 0.873 21 R HN 0.590 nan 8.270 nan 0.000 0.434 22 M N 0.587 120.047 119.600 -0.234 0.000 2.153 22 M HA -0.234 4.245 4.480 -0.000 0.000 0.253 22 M C 2.128 178.367 176.300 -0.102 0.000 1.081 22 M CA 1.661 56.841 55.300 -0.200 0.000 1.076 22 M CB -0.933 31.515 32.600 -0.253 0.000 1.350 22 M HN 0.172 nan 8.290 nan 0.000 0.401 23 R N -0.065 120.393 120.500 -0.069 0.000 2.104 23 R HA -0.054 4.286 4.340 -0.000 0.000 0.219 23 R C 1.109 177.387 176.300 -0.037 0.000 1.150 23 R CA 1.369 57.446 56.100 -0.039 0.000 0.900 23 R CB -1.127 29.160 30.300 -0.022 0.000 0.804 23 R HN 0.483 nan 8.270 nan 0.000 0.448 24 T N 1.996 116.532 114.554 -0.030 0.000 2.828 24 T HA -0.076 4.274 4.350 -0.000 0.000 0.282 24 T C -1.612 173.069 174.700 -0.031 0.000 1.031 24 T CA -0.823 61.262 62.100 -0.025 0.000 1.136 24 T CB 0.648 69.504 68.868 -0.019 0.000 1.057 24 T HN 0.140 nan 8.240 nan 0.000 0.499 25 P HA 0.071 nan 4.420 nan 0.000 0.220 25 P C 1.680 178.965 177.300 -0.025 0.000 1.152 25 P CA 1.284 64.369 63.100 -0.024 0.000 0.812 25 P CB -0.390 31.299 31.700 -0.017 0.000 0.792 26 G N 0.771 109.557 108.800 -0.022 0.000 2.421 26 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 26 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 26 G C 1.905 176.788 174.900 -0.029 0.000 1.171 26 G CA 0.933 46.020 45.100 -0.021 0.000 0.775 26 G HN 0.345 nan 8.290 nan 0.000 0.543 27 G N 0.347 109.126 108.800 -0.035 0.000 2.442 27 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.219 27 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.219 27 G C 1.930 176.789 174.900 -0.067 0.000 1.141 27 G CA 0.847 45.918 45.100 -0.049 0.000 0.763 27 G HN 0.430 nan 8.290 nan 0.000 0.554 28 R N -0.009 120.451 120.500 -0.065 0.000 2.081 28 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 28 R C 2.559 178.831 176.300 -0.046 0.000 1.131 28 R CA 1.485 57.544 56.100 -0.069 0.000 0.960 28 R CB -0.232 30.036 30.300 -0.053 0.000 0.856 28 R HN 0.301 nan 8.270 nan 0.000 0.436 29 K N 0.460 120.842 120.400 -0.032 0.000 2.148 29 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 29 K C 1.929 178.519 176.600 -0.016 0.000 1.050 29 K CA 0.859 57.134 56.287 -0.019 0.000 0.942 29 K CB 0.089 32.579 32.500 -0.016 0.000 0.724 29 K HN -0.030 nan 8.250 nan 0.000 0.446 30 V N 1.624 121.525 119.914 -0.022 0.000 2.255 30 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 30 V C 2.258 178.349 176.094 -0.005 0.000 1.051 30 V CA 1.788 64.079 62.300 -0.015 0.000 1.018 30 V CB -0.338 31.473 31.823 -0.021 0.000 0.641 30 V HN 0.360 nan 8.190 nan 0.000 0.445 31 L N -0.273 120.941 121.223 -0.016 0.000 2.043 31 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 31 L C 2.580 179.463 176.870 0.022 0.000 1.075 31 L CA 2.289 57.133 54.840 0.006 0.000 0.752 31 L CB -0.621 41.416 42.059 -0.036 0.000 0.891 31 L HN 0.371 nan 8.230 nan 0.000 0.432 32 K N 0.117 120.521 120.400 0.006 0.000 2.057 32 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 32 K C 2.283 178.893 176.600 0.017 0.000 1.049 32 K CA 1.224 57.518 56.287 0.013 0.000 0.931 32 K CB 0.017 32.519 32.500 0.003 0.000 0.714 32 K HN 0.132 nan 8.250 nan 0.000 0.440 33 R N 0.027 120.533 120.500 0.011 0.000 2.062 33 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 33 R C 2.515 178.828 176.300 0.021 0.000 1.136 33 R CA 1.543 57.650 56.100 0.011 0.000 0.948 33 R CB -0.155 30.147 30.300 0.003 0.000 0.845 33 R HN 0.166 nan 8.270 nan 0.000 0.430 34 R N 0.027 120.543 120.500 0.027 0.000 2.120 34 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 34 R C 2.132 178.465 176.300 0.055 0.000 1.123 34 R CA 1.026 57.150 56.100 0.041 0.000 0.975 34 R CB -0.131 30.199 30.300 0.051 0.000 0.866 34 R HN 0.128 nan 8.270 nan 0.000 0.446 35 R N 0.158 120.691 120.500 0.055 0.000 2.307 35 R HA -0.058 4.282 4.340 -0.000 0.000 0.199 35 R C 1.798 178.128 176.300 0.049 0.000 1.000 35 R CA 0.629 56.765 56.100 0.060 0.000 1.023 35 R CB 0.211 30.548 30.300 0.061 0.000 0.908 35 R HN 0.292 nan 8.270 nan 0.000 0.473 36 Q N -0.227 119.597 119.800 0.039 0.000 2.304 36 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 36 Q C 1.731 177.752 176.000 0.034 0.000 0.936 36 Q CA 0.591 56.413 55.803 0.032 0.000 0.878 36 Q CB 0.364 29.115 28.738 0.022 0.000 0.983 36 Q HN 0.034 nan 8.270 nan 0.000 0.516 37 K N -0.434 119.987 120.400 0.034 0.000 2.211 37 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 37 K C 0.528 177.159 176.600 0.052 0.000 1.050 37 K CA 1.082 57.388 56.287 0.032 0.000 0.945 37 K CB -0.047 32.467 32.500 0.023 0.000 0.732 37 K HN 0.387 nan 8.250 nan 0.000 0.451 38 G N 1.820 110.661 108.800 0.069 0.000 2.182 38 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 38 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 38 G C -0.445 174.551 174.900 0.160 0.000 1.042 38 G CA -0.049 45.113 45.100 0.103 0.000 0.775 38 G HN 0.144 nan 8.290 nan 0.000 0.501 39 R N -1.386 119.194 120.500 0.133 0.000 2.811 39 R HA 0.155 4.495 4.340 -0.000 0.000 0.265 39 R C 1.303 177.787 176.300 0.307 0.000 1.026 39 R CA -0.449 55.749 56.100 0.165 0.000 1.142 39 R CB 0.076 30.440 30.300 0.106 0.000 1.027 39 R HN 0.325 nan 8.270 nan 0.000 0.465 40 W N 1.277 122.586 121.300 0.015 0.000 2.409 40 W HA 0.016 4.676 4.660 -0.000 0.000 0.299 40 W C 0.484 177.015 176.519 0.020 0.000 1.203 40 W CA 0.687 58.040 57.345 0.015 0.000 1.298 40 W CB -0.050 29.417 29.460 0.011 0.000 1.127 40 W HN 0.223 nan 8.180 nan 0.000 0.528 41 R N 0.812 121.469 120.500 0.263 0.000 2.337 41 R HA 0.263 4.603 4.340 -0.000 0.000 0.319 41 R C 0.886 177.269 176.300 0.138 0.000 0.954 41 R CA -0.359 55.841 56.100 0.167 0.000 0.840 41 R CB 1.285 31.675 30.300 0.151 0.000 1.164 41 R HN -0.044 nan 8.270 nan 0.000 0.472 42 L N 0.534 121.842 121.223 0.141 0.000 2.291 42 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 42 L C 1.138 178.103 176.870 0.158 0.000 1.120 42 L CA 1.136 56.066 54.840 0.150 0.000 0.799 42 L CB -0.038 42.139 42.059 0.197 0.000 0.925 42 L HN 0.548 nan 8.230 nan 0.000 0.446 43 T N -1.607 113.050 114.554 0.172 0.000 2.865 43 T HA 0.488 4.838 4.350 -0.000 0.000 0.294 43 T C -2.604 172.184 174.700 0.146 0.000 1.119 43 T CA -1.585 60.621 62.100 0.177 0.000 1.007 43 T CB 1.990 71.009 68.868 0.252 0.000 1.225 43 T HN -0.280 nan 8.240 nan 0.000 0.515 44 P HA 0.554 nan 4.420 nan 0.000 0.281 44 P C -1.524 175.847 177.300 0.118 0.000 1.252 44 P CA -0.347 62.837 63.100 0.140 0.000 0.778 44 P CB 0.911 32.719 31.700 0.180 0.000 0.895 45 A N 2.614 125.493 122.820 0.097 0.000 2.294 45 A HA 0.817 5.137 4.320 -0.000 0.000 0.330 45 A C -0.956 176.669 177.584 0.070 0.000 1.133 45 A CA -0.589 51.492 52.037 0.073 0.000 0.836 45 A CB 0.989 20.023 19.000 0.057 0.000 1.190 45 A HN 0.366 nan 8.150 nan 0.000 0.492 46 V N 1.589 121.535 119.914 0.052 0.000 2.839 46 V HA 0.250 4.370 4.120 -0.000 0.000 0.284 46 V C -0.561 175.550 176.094 0.029 0.000 1.397 46 V CA -0.972 61.356 62.300 0.046 0.000 0.938 46 V CB 1.565 33.417 31.823 0.049 0.000 1.112 46 V HN 1.230 nan 8.190 nan 0.000 0.443 47 R N 3.305 123.818 120.500 0.022 0.000 2.679 47 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 47 R C -0.291 176.014 176.300 0.008 0.000 1.076 47 R CA -0.444 55.664 56.100 0.012 0.000 1.160 47 R CB 0.452 30.758 30.300 0.010 0.000 1.054 47 R HN 0.398 nan 8.270 nan 0.000 0.507 48 K N 0.686 121.088 120.400 0.004 0.000 2.110 48 K HA 0.740 5.060 4.320 -0.000 0.000 0.263 48 K C 0.287 176.886 176.600 -0.002 0.000 0.975 48 K CA -0.216 56.071 56.287 0.000 0.000 0.895 48 K CB 1.543 34.043 32.500 -0.000 0.000 1.060 48 K HN 0.850 nan 8.250 nan 0.000 0.448 49 R N 0.000 120.498 120.500 -0.004 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