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 3i8i_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 0.009 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 0.009 0.000 1.302 2 K N 1.782 122.186 120.400 0.006 0.000 2.312 2 K HA 0.431 4.751 4.320 -0.000 0.000 0.287 2 K C -0.687 175.921 176.600 0.013 0.000 1.062 2 K CA -0.372 55.917 56.287 0.003 0.000 0.934 2 K CB 0.643 33.139 32.500 -0.005 0.000 1.027 2 K HN 0.415 nan 8.250 nan 0.000 0.478 3 R N 1.157 121.670 120.500 0.023 0.000 2.517 3 R HA 0.066 4.406 4.340 -0.000 0.000 0.250 3 R C 1.519 177.851 176.300 0.053 0.000 1.213 3 R CA -0.064 56.062 56.100 0.045 0.000 1.146 3 R CB -0.006 30.335 30.300 0.068 0.000 1.279 3 R HN 0.862 nan 8.270 nan 0.000 0.597 4 T N -2.278 112.331 114.554 0.092 0.000 2.985 4 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 4 T C 0.423 175.232 174.700 0.183 0.000 1.076 4 T CA 0.198 62.367 62.100 0.116 0.000 1.135 4 T CB 0.081 69.025 68.868 0.127 0.000 0.890 4 T HN 0.518 nan 8.240 nan 0.000 0.480 5 W N 2.981 124.288 121.300 0.012 0.000 2.357 5 W HA 0.380 5.040 4.660 0.000 0.000 0.317 5 W C -1.058 175.471 176.519 0.015 0.000 1.101 5 W CA -0.903 56.452 57.345 0.016 0.000 1.380 5 W CB 0.602 30.070 29.460 0.014 0.000 1.266 5 W HN 0.192 nan 8.180 nan 0.000 0.419 6 Q N 6.484 125.801 119.800 -0.804 0.000 2.644 6 Q HA 0.255 4.595 4.340 -0.000 0.000 0.245 6 Q C -2.069 173.365 176.000 -0.943 0.000 1.064 6 Q CA -1.807 53.610 55.803 -0.643 0.000 0.860 6 Q CB 0.570 29.103 28.738 -0.342 0.000 1.145 6 Q HN 0.326 nan 8.270 nan 0.000 0.515 7 P HA -0.114 nan 4.420 nan 0.000 0.265 7 P C -0.308 176.778 177.300 -0.357 0.000 1.167 7 P CA 0.663 63.348 63.100 -0.692 0.000 0.760 7 P CB 0.359 31.964 31.700 -0.158 0.000 0.783 8 N N 1.157 119.737 118.700 -0.199 0.000 2.812 8 N HA 0.147 4.887 4.740 -0.000 0.000 0.262 8 N C 0.693 176.205 175.510 0.004 0.000 1.241 8 N CA -0.604 52.389 53.050 -0.094 0.000 0.854 8 N CB 0.517 38.928 38.487 -0.127 0.000 1.506 8 N HN -0.028 nan 8.380 nan 0.000 0.576 9 R N 1.115 121.632 120.500 0.030 0.000 2.117 9 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 9 R C 2.068 178.396 176.300 0.046 0.000 1.143 9 R CA 1.641 57.776 56.100 0.058 0.000 0.968 9 R CB -0.073 30.256 30.300 0.049 0.000 0.863 9 R HN 0.530 nan 8.270 nan 0.000 0.444 10 R N 0.619 121.131 120.500 0.020 0.000 2.075 10 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 10 R C 2.006 178.311 176.300 0.010 0.000 1.126 10 R CA 1.640 57.749 56.100 0.014 0.000 0.963 10 R CB -0.022 30.278 30.300 -0.000 0.000 0.858 10 R HN -0.080 nan 8.270 nan 0.000 0.435 11 K N 0.786 121.186 120.400 -0.001 0.000 2.057 11 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 11 K C 2.036 178.641 176.600 0.007 0.000 1.049 11 K CA 1.629 57.908 56.287 -0.014 0.000 0.931 11 K CB -0.228 32.253 32.500 -0.031 0.000 0.714 11 K HN 0.069 nan 8.250 nan 0.000 0.440 12 R N -0.394 120.154 120.500 0.081 0.000 2.083 12 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 12 R C 2.061 178.429 176.300 0.113 0.000 1.137 12 R CA 1.606 57.809 56.100 0.172 0.000 0.951 12 R CB -0.434 30.014 30.300 0.247 0.000 0.851 12 R HN 0.305 nan 8.270 nan 0.000 0.434 13 A N 0.562 123.430 122.820 0.080 0.000 1.872 13 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 13 A C 1.986 179.587 177.584 0.029 0.000 1.187 13 A CA 1.314 53.393 52.037 0.071 0.000 0.614 13 A CB -0.311 18.728 19.000 0.065 0.000 0.826 13 A HN 0.155 nan 8.150 nan 0.000 0.442 14 K N -0.358 120.042 120.400 0.001 0.000 2.113 14 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 14 K C 1.846 178.404 176.600 -0.070 0.000 1.047 14 K CA 2.223 58.496 56.287 -0.024 0.000 0.928 14 K CB -0.529 31.954 32.500 -0.028 0.000 0.716 14 K HN 0.525 nan 8.250 nan 0.000 0.446 15 T N -1.145 113.315 114.554 -0.155 0.000 3.039 15 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 15 T C 0.610 175.073 174.700 -0.395 0.000 1.052 15 T CA 0.546 62.443 62.100 -0.338 0.000 1.125 15 T CB 0.067 68.595 68.868 -0.567 0.000 0.908 15 T HN 0.230 nan 8.240 nan 0.000 0.473 16 H N 0.160 119.262 119.070 0.054 0.000 2.785 16 H HA 0.402 4.958 4.556 -0.000 0.000 0.268 16 H C 1.199 176.560 175.328 0.054 0.000 1.153 16 H CA -0.564 55.512 56.048 0.046 0.000 1.111 16 H CB -0.109 29.686 29.762 0.054 0.000 1.633 16 H HN 0.272 nan 8.280 nan 0.000 0.576 17 G N 0.202 109.075 108.800 0.123 0.000 2.630 17 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.236 17 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.236 17 G C 0.794 175.776 174.900 0.137 0.000 1.248 17 G CA -0.343 44.838 45.100 0.135 0.000 0.844 17 G HN 0.262 nan 8.290 nan 0.000 0.588 18 F N 1.029 121.007 119.950 0.047 0.000 2.051 18 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 18 F C 2.926 178.744 175.800 0.030 0.000 1.122 18 F CA 1.956 59.978 58.000 0.038 0.000 1.201 18 F CB -0.065 38.954 39.000 0.032 0.000 0.978 18 F HN 0.464 nan 8.300 nan 0.000 0.472 19 R N 0.550 121.202 120.500 0.253 0.000 2.113 19 R HA -0.238 4.102 4.340 -0.000 0.000 0.244 19 R C 2.449 178.737 176.300 -0.021 0.000 1.142 19 R CA 1.571 57.743 56.100 0.120 0.000 0.953 19 R CB -1.293 29.095 30.300 0.145 0.000 0.860 19 R HN 0.459 nan 8.270 nan 0.000 0.438 20 A N 1.536 124.357 122.820 0.000 0.000 1.892 20 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 20 A C 2.140 179.686 177.584 -0.064 0.000 1.188 20 A CA 1.423 53.446 52.037 -0.023 0.000 0.631 20 A CB -0.398 18.598 19.000 -0.006 0.000 0.822 20 A HN 0.153 nan 8.150 nan 0.000 0.447 21 R N -1.080 119.356 120.500 -0.107 0.000 2.081 21 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 21 R C 1.991 178.176 176.300 -0.193 0.000 1.131 21 R CA 1.361 57.375 56.100 -0.144 0.000 0.960 21 R CB -0.673 29.511 30.300 -0.193 0.000 0.856 21 R HN 0.495 nan 8.270 nan 0.000 0.436 22 M N 0.389 119.813 119.600 -0.294 0.000 2.460 22 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 22 M C 1.907 178.138 176.300 -0.115 0.000 1.071 22 M CA 1.143 56.293 55.300 -0.250 0.000 1.096 22 M CB -0.583 31.824 32.600 -0.321 0.000 1.408 22 M HN 0.099 nan 8.290 nan 0.000 0.463 23 R N -0.225 120.226 120.500 -0.081 0.000 2.089 23 R HA -0.040 4.300 4.340 -0.000 0.000 0.222 23 R C 1.286 177.563 176.300 -0.039 0.000 1.151 23 R CA 1.331 57.405 56.100 -0.043 0.000 0.908 23 R CB -1.077 29.206 30.300 -0.029 0.000 0.813 23 R HN 0.310 nan 8.270 nan 0.000 0.440 24 T N 2.213 116.745 114.554 -0.037 0.000 2.937 24 T HA 0.018 4.368 4.350 -0.000 0.000 0.316 24 T C -1.537 173.143 174.700 -0.034 0.000 1.079 24 T CA -1.447 60.636 62.100 -0.028 0.000 1.131 24 T CB 0.990 69.844 68.868 -0.023 0.000 1.000 24 T HN 0.080 nan 8.240 nan 0.000 0.549 25 P HA 0.082 nan 4.420 nan 0.000 0.220 25 P C 1.532 178.817 177.300 -0.024 0.000 1.152 25 P CA 1.135 64.220 63.100 -0.024 0.000 0.812 25 P CB -0.328 31.362 31.700 -0.016 0.000 0.792 26 G N -0.030 108.758 108.800 -0.019 0.000 2.534 26 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 26 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 26 G C 1.682 176.569 174.900 -0.021 0.000 1.128 26 G CA 0.719 45.809 45.100 -0.016 0.000 0.784 26 G HN 0.393 nan 8.290 nan 0.000 0.542 27 G N 0.663 109.443 108.800 -0.033 0.000 2.426 27 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.214 27 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.214 27 G C 1.853 176.711 174.900 -0.070 0.000 1.156 27 G CA 0.154 45.227 45.100 -0.046 0.000 0.802 27 G HN 0.416 nan 8.290 nan 0.000 0.534 28 R N 0.408 120.863 120.500 -0.075 0.000 2.120 28 R HA 0.024 4.364 4.340 -0.000 0.000 0.234 28 R C 2.304 178.574 176.300 -0.050 0.000 1.123 28 R CA 0.821 56.872 56.100 -0.083 0.000 0.975 28 R CB -0.165 30.096 30.300 -0.065 0.000 0.866 28 R HN 0.121 nan 8.270 nan 0.000 0.446 29 K N 0.765 121.145 120.400 -0.033 0.000 2.097 29 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 29 K C 2.171 178.761 176.600 -0.016 0.000 1.050 29 K CA 0.664 56.940 56.287 -0.019 0.000 0.938 29 K CB -0.404 32.088 32.500 -0.014 0.000 0.718 29 K HN 0.023 nan 8.250 nan 0.000 0.442 30 V N 2.206 122.107 119.914 -0.020 0.000 2.231 30 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 30 V C 2.482 178.570 176.094 -0.010 0.000 1.054 30 V CA 1.640 63.932 62.300 -0.014 0.000 1.015 30 V CB -0.396 31.419 31.823 -0.014 0.000 0.638 30 V HN 0.235 nan 8.190 nan 0.000 0.444 31 L N -0.375 120.833 121.223 -0.026 0.000 1.990 31 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 31 L C 2.603 179.479 176.870 0.011 0.000 1.072 31 L CA 2.367 57.201 54.840 -0.010 0.000 0.755 31 L CB -0.876 41.152 42.059 -0.052 0.000 0.889 31 L HN 0.359 nan 8.230 nan 0.000 0.432 32 K N 0.356 120.756 120.400 0.000 0.000 2.089 32 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 32 K C 2.312 178.921 176.600 0.015 0.000 1.048 32 K CA 1.759 58.052 56.287 0.010 0.000 0.926 32 K CB -0.039 32.462 32.500 0.002 0.000 0.714 32 K HN 0.210 nan 8.250 nan 0.000 0.448 33 R N -0.135 120.371 120.500 0.010 0.000 2.073 33 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 33 R C 2.419 178.730 176.300 0.018 0.000 1.120 33 R CA 1.325 57.431 56.100 0.011 0.000 0.967 33 R CB -0.016 30.287 30.300 0.003 0.000 0.862 33 R HN 0.196 nan 8.270 nan 0.000 0.436 34 R N -0.337 120.177 120.500 0.022 0.000 2.148 34 R HA -0.042 4.298 4.340 -0.000 0.000 0.227 34 R C 2.215 178.545 176.300 0.051 0.000 1.103 34 R CA 0.864 56.984 56.100 0.033 0.000 0.983 34 R CB -0.058 30.264 30.300 0.037 0.000 0.874 34 R HN 0.156 nan 8.270 nan 0.000 0.451 35 R N 0.595 121.125 120.500 0.051 0.000 2.052 35 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 35 R C 2.205 178.535 176.300 0.050 0.000 1.145 35 R CA 0.963 57.098 56.100 0.059 0.000 0.952 35 R CB -0.146 30.188 30.300 0.058 0.000 0.847 35 R HN 0.174 nan 8.270 nan 0.000 0.431 36 Q N 0.869 120.691 119.800 0.037 0.000 2.522 36 Q HA -0.196 4.144 4.340 -0.000 0.000 0.216 36 Q C 1.532 177.550 176.000 0.031 0.000 0.986 36 Q CA 1.404 57.225 55.803 0.030 0.000 0.901 36 Q CB 0.165 28.916 28.738 0.021 0.000 0.954 36 Q HN 0.137 nan 8.270 nan 0.000 0.502 37 K N -2.053 118.368 120.400 0.036 0.000 2.399 37 K HA 0.079 4.399 4.320 -0.000 0.000 0.196 37 K C 0.851 177.482 176.600 0.052 0.000 1.103 37 K CA 0.859 57.165 56.287 0.032 0.000 0.986 37 K CB 0.620 33.131 32.500 0.019 0.000 0.952 37 K HN 0.254 nan 8.250 nan 0.000 0.541 38 G N 1.691 110.538 108.800 0.079 0.000 2.184 38 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.206 38 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.206 38 G C -0.432 174.588 174.900 0.201 0.000 0.995 38 G CA -0.369 44.813 45.100 0.137 0.000 0.651 38 G HN 0.104 nan 8.290 nan 0.000 0.511 39 R N -0.143 120.429 120.500 0.120 0.000 2.481 39 R HA -0.030 4.310 4.340 -0.000 0.000 0.291 39 R C 1.090 177.555 176.300 0.274 0.000 0.934 39 R CA 0.046 56.213 56.100 0.112 0.000 1.116 39 R CB -0.070 30.268 30.300 0.063 0.000 0.895 39 R HN 0.410 nan 8.270 nan 0.000 0.410 40 W N 2.331 123.633 121.300 0.003 0.000 2.611 40 W HA -0.049 4.611 4.660 -0.000 0.000 0.251 40 W C 0.501 177.026 176.519 0.010 0.000 1.265 40 W CA 0.484 57.832 57.345 0.005 0.000 1.295 40 W CB -0.079 29.381 29.460 0.000 0.000 1.129 40 W HN 0.211 nan 8.180 nan 0.000 0.630 41 R N 0.202 120.837 120.500 0.225 0.000 2.502 41 R HA 0.231 4.571 4.340 -0.000 0.000 0.298 41 R C 0.759 177.125 176.300 0.110 0.000 1.018 41 R CA -0.488 55.697 56.100 0.142 0.000 0.899 41 R CB 1.489 31.857 30.300 0.114 0.000 1.181 41 R HN -0.057 nan 8.270 nan 0.000 0.444 42 L N 0.376 121.671 121.223 0.120 0.000 2.072 42 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 42 L C 1.309 178.244 176.870 0.108 0.000 1.079 42 L CA 1.291 56.202 54.840 0.119 0.000 0.752 42 L CB -0.036 42.125 42.059 0.169 0.000 0.906 42 L HN 0.521 nan 8.230 nan 0.000 0.436 43 T N -1.311 113.322 114.554 0.132 0.000 2.930 43 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 43 T C -2.514 172.243 174.700 0.095 0.000 1.052 43 T CA -1.893 60.282 62.100 0.125 0.000 1.017 43 T CB 1.894 70.877 68.868 0.191 0.000 1.137 43 T HN -0.223 nan 8.240 nan 0.000 0.511 44 P HA 0.439 nan 4.420 nan 0.000 0.272 44 P C -1.443 175.906 177.300 0.083 0.000 1.230 44 P CA -0.466 62.669 63.100 0.058 0.000 0.788 44 P CB 0.343 32.072 31.700 0.049 0.000 0.949 45 A N 1.839 124.699 122.820 0.066 0.000 2.328 45 A HA 0.513 4.833 4.320 -0.000 0.000 0.284 45 A C 0.197 177.828 177.584 0.078 0.000 1.160 45 A CA -0.196 51.883 52.037 0.069 0.000 0.818 45 A CB -0.121 18.913 19.000 0.057 0.000 1.087 45 A HN 0.342 nan 8.150 nan 0.000 0.504 46 V N 2.727 122.688 119.914 0.079 0.000 3.707 46 V HA 0.814 4.934 4.120 -0.000 0.000 0.293 46 V C 0.453 176.586 176.094 0.065 0.000 1.307 46 V CA -0.339 62.012 62.300 0.085 0.000 0.971 46 V CB 0.981 32.858 31.823 0.089 0.000 1.263 46 V HN 1.246 nan 8.190 nan 0.000 0.473 47 R N -0.987 119.548 120.500 0.059 0.000 3.616 47 R HA 0.394 4.734 4.340 -0.000 0.000 0.259 47 R C -1.004 175.318 176.300 0.037 0.000 0.945 47 R CA -0.923 55.204 56.100 0.045 0.000 0.783 47 R CB 0.221 30.548 30.300 0.046 0.000 1.716 47 R HN 0.452 nan 8.270 nan 0.000 0.411 48 K N 0.795 121.213 120.400 0.030 0.000 7.205 48 K HA -0.237 4.083 4.320 -0.000 0.000 0.574 48 K C -1.103 175.508 176.600 0.019 0.000 2.585 48 K CA 1.223 57.524 56.287 0.024 0.000 2.030 48 K CB 0.203 32.717 32.500 0.024 0.000 2.103 48 K HN 0.569 nan 8.250 nan 0.000 0.243 49 R N 0.000 120.509 120.500 0.015 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 56.107 56.100 0.011 0.000 0.921 49 R CB 0.000 30.306 30.300 0.009 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535