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 3i8f_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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 3.427 123.835 120.400 0.014 0.000 2.363 2 K HA 0.295 4.615 4.320 -0.000 0.000 0.289 2 K C -0.390 176.224 176.600 0.025 0.000 1.063 2 K CA 0.160 56.455 56.287 0.014 0.000 0.967 2 K CB 0.401 32.906 32.500 0.007 0.000 0.987 2 K HN 0.582 nan 8.250 nan 0.000 0.473 3 R N 0.953 121.474 120.500 0.036 0.000 2.524 3 R HA 0.113 4.453 4.340 -0.000 0.000 0.236 3 R C 1.430 177.776 176.300 0.076 0.000 1.240 3 R CA -0.279 55.855 56.100 0.057 0.000 1.111 3 R CB -0.484 29.861 30.300 0.075 0.000 1.436 3 R HN 0.644 nan 8.270 nan 0.000 0.573 4 T N -1.323 113.297 114.554 0.110 0.000 3.055 4 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 4 T C 0.150 175.008 174.700 0.263 0.000 1.111 4 T CA 0.287 62.475 62.100 0.146 0.000 1.118 4 T CB 0.109 69.054 68.868 0.128 0.000 0.909 4 T HN 0.490 nan 8.240 nan 0.000 0.501 5 W N 2.795 124.103 121.300 0.014 0.000 2.282 5 W HA 0.411 5.071 4.660 0.000 0.000 0.322 5 W C -1.202 175.326 176.519 0.016 0.000 1.011 5 W CA -1.010 56.345 57.345 0.017 0.000 1.392 5 W CB 0.779 30.248 29.460 0.016 0.000 1.215 5 W HN 0.096 nan 8.180 nan 0.000 0.394 6 Q N 5.971 125.498 119.800 -0.455 0.000 2.506 6 Q HA 0.266 4.606 4.340 -0.000 0.000 0.242 6 Q C -2.116 173.409 176.000 -0.792 0.000 1.060 6 Q CA -1.801 53.713 55.803 -0.482 0.000 0.826 6 Q CB 1.000 29.598 28.738 -0.233 0.000 1.169 6 Q HN 0.331 nan 8.270 nan 0.000 0.521 7 P HA -0.016 nan 4.420 nan 0.000 0.261 7 P C -0.423 176.639 177.300 -0.396 0.000 1.173 7 P CA 0.441 63.059 63.100 -0.804 0.000 0.760 7 P CB 0.386 31.824 31.700 -0.437 0.000 0.783 8 N N 1.778 120.305 118.700 -0.288 0.000 2.655 8 N HA 0.147 4.887 4.740 -0.000 0.000 0.277 8 N C 0.673 176.148 175.510 -0.059 0.000 1.177 8 N CA -0.642 52.322 53.050 -0.143 0.000 0.882 8 N CB 0.695 39.100 38.487 -0.136 0.000 1.481 8 N HN -0.020 nan 8.380 nan 0.000 0.547 9 R N 1.394 121.882 120.500 -0.020 0.000 2.127 9 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 9 R C 2.118 178.432 176.300 0.024 0.000 1.134 9 R CA 1.325 57.439 56.100 0.024 0.000 0.975 9 R CB -0.056 30.258 30.300 0.024 0.000 0.865 9 R HN 0.527 nan 8.270 nan 0.000 0.447 10 R N 0.871 121.372 120.500 0.002 0.000 2.062 10 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 10 R C 1.987 178.287 176.300 0.000 0.000 1.136 10 R CA 1.653 57.754 56.100 0.002 0.000 0.948 10 R CB -0.065 30.229 30.300 -0.009 0.000 0.845 10 R HN -0.106 nan 8.270 nan 0.000 0.430 11 K N 0.622 121.014 120.400 -0.014 0.000 2.281 11 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 11 K C 1.903 178.498 176.600 -0.008 0.000 1.046 11 K CA 1.499 57.773 56.287 -0.023 0.000 0.938 11 K CB -0.136 32.340 32.500 -0.040 0.000 0.737 11 K HN 0.103 nan 8.250 nan 0.000 0.458 12 R N -0.757 119.773 120.500 0.048 0.000 2.051 12 R HA 0.103 4.443 4.340 -0.000 0.000 0.225 12 R C 2.135 178.486 176.300 0.084 0.000 1.155 12 R CA 1.166 57.342 56.100 0.126 0.000 0.945 12 R CB -0.541 29.886 30.300 0.211 0.000 0.840 12 R HN 0.222 nan 8.270 nan 0.000 0.432 13 A N 0.860 123.729 122.820 0.081 0.000 1.986 13 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 13 A C 1.972 179.583 177.584 0.046 0.000 1.171 13 A CA 1.734 53.817 52.037 0.078 0.000 0.640 13 A CB -0.319 18.720 19.000 0.065 0.000 0.811 13 A HN 0.181 nan 8.150 nan 0.000 0.451 14 K N -1.065 119.341 120.400 0.011 0.000 2.076 14 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 14 K C 2.098 178.664 176.600 -0.055 0.000 1.051 14 K CA 1.905 58.185 56.287 -0.012 0.000 0.949 14 K CB -0.489 32.000 32.500 -0.019 0.000 0.726 14 K HN 0.437 nan 8.250 nan 0.000 0.443 15 T N -0.225 114.248 114.554 -0.134 0.000 2.809 15 T HA -0.012 4.338 4.350 -0.000 0.000 0.260 15 T C 0.717 175.214 174.700 -0.339 0.000 1.039 15 T CA 1.013 62.931 62.100 -0.304 0.000 1.141 15 T CB -0.110 68.447 68.868 -0.519 0.000 0.869 15 T HN 0.250 nan 8.240 nan 0.000 0.437 16 H N 0.230 119.337 119.070 0.061 0.000 2.528 16 H HA 0.420 4.976 4.556 0.000 0.000 0.282 16 H C 1.268 176.635 175.328 0.066 0.000 1.097 16 H CA -0.518 55.563 56.048 0.055 0.000 1.121 16 H CB -0.403 29.397 29.762 0.062 0.000 1.590 16 H HN 0.294 nan 8.280 nan 0.000 0.553 17 G N 0.076 108.954 108.800 0.130 0.000 2.794 17 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.249 17 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.249 17 G C 0.642 175.643 174.900 0.169 0.000 1.236 17 G CA -0.285 44.902 45.100 0.146 0.000 0.880 17 G HN 0.314 nan 8.290 nan 0.000 0.586 18 F N -0.026 119.953 119.950 0.047 0.000 2.179 18 F HA 0.085 4.612 4.527 -0.000 0.000 0.292 18 F C 2.905 178.723 175.800 0.030 0.000 1.089 18 F CA 1.065 59.089 58.000 0.039 0.000 1.295 18 F CB 0.101 39.121 39.000 0.034 0.000 1.041 18 F HN 0.364 nan 8.300 nan 0.000 0.487 19 R N 0.473 121.146 120.500 0.289 0.000 2.193 19 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 19 R C 2.257 178.578 176.300 0.034 0.000 1.110 19 R CA 0.887 57.080 56.100 0.155 0.000 0.988 19 R CB -0.735 29.654 30.300 0.149 0.000 0.871 19 R HN 0.389 nan 8.270 nan 0.000 0.458 20 A N 1.619 124.460 122.820 0.034 0.000 1.840 20 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 20 A C 2.027 179.588 177.584 -0.037 0.000 1.198 20 A CA 0.849 52.889 52.037 0.005 0.000 0.608 20 A CB -0.196 18.816 19.000 0.021 0.000 0.839 20 A HN 0.057 nan 8.150 nan 0.000 0.443 21 R N -0.678 119.779 120.500 -0.071 0.000 2.091 21 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 21 R C 1.972 178.176 176.300 -0.160 0.000 1.136 21 R CA 1.415 57.446 56.100 -0.116 0.000 0.959 21 R CB -0.875 29.324 30.300 -0.169 0.000 0.856 21 R HN 0.466 nan 8.270 nan 0.000 0.437 22 M N 0.239 119.694 119.600 -0.242 0.000 2.358 22 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 22 M C 2.041 178.285 176.300 -0.092 0.000 1.064 22 M CA 1.099 56.276 55.300 -0.204 0.000 1.093 22 M CB -0.753 31.704 32.600 -0.238 0.000 1.401 22 M HN 0.130 nan 8.290 nan 0.000 0.440 23 R N -0.436 120.027 120.500 -0.061 0.000 2.119 23 R HA -0.035 4.305 4.340 -0.000 0.000 0.222 23 R C 0.438 176.721 176.300 -0.029 0.000 1.088 23 R CA 0.868 56.950 56.100 -0.031 0.000 0.984 23 R CB 0.210 30.500 30.300 -0.017 0.000 0.884 23 R HN 0.218 nan 8.270 nan 0.000 0.447 24 T N 1.129 115.662 114.554 -0.035 0.000 2.771 24 T HA 0.288 4.638 4.350 -0.000 0.000 0.281 24 T C -1.897 172.785 174.700 -0.030 0.000 0.982 24 T CA -2.527 59.557 62.100 -0.026 0.000 0.978 24 T CB 1.758 70.614 68.868 -0.019 0.000 0.930 24 T HN 0.025 nan 8.240 nan 0.000 0.447 25 P HA -0.090 nan 4.420 nan 0.000 0.219 25 P C 1.433 178.719 177.300 -0.023 0.000 1.144 25 P CA 1.193 64.280 63.100 -0.022 0.000 0.806 25 P CB -0.123 31.568 31.700 -0.015 0.000 0.771 26 G N 0.314 109.102 108.800 -0.019 0.000 2.394 26 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.214 26 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.214 26 G C 1.884 176.770 174.900 -0.022 0.000 1.176 26 G CA 0.794 45.885 45.100 -0.016 0.000 0.786 26 G HN 0.380 nan 8.290 nan 0.000 0.533 27 G N 0.248 109.030 108.800 -0.030 0.000 2.443 27 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 27 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 27 G C 1.897 176.754 174.900 -0.071 0.000 1.131 27 G CA 0.448 45.522 45.100 -0.044 0.000 0.775 27 G HN 0.399 nan 8.290 nan 0.000 0.547 28 R N 0.087 120.544 120.500 -0.071 0.000 2.115 28 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 28 R C 2.245 178.512 176.300 -0.055 0.000 1.111 28 R CA 0.806 56.858 56.100 -0.081 0.000 0.976 28 R CB -0.077 30.184 30.300 -0.064 0.000 0.870 28 R HN 0.121 nan 8.270 nan 0.000 0.445 29 K N 0.479 120.857 120.400 -0.037 0.000 2.296 29 K HA -0.008 4.312 4.320 -0.000 0.000 0.200 29 K C 2.027 178.614 176.600 -0.022 0.000 1.048 29 K CA 0.571 56.843 56.287 -0.024 0.000 0.966 29 K CB 0.002 32.492 32.500 -0.017 0.000 0.754 29 K HN 0.042 nan 8.250 nan 0.000 0.466 30 V N 1.927 121.825 119.914 -0.027 0.000 2.244 30 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 30 V C 2.443 178.526 176.094 -0.018 0.000 1.042 30 V CA 1.404 63.692 62.300 -0.019 0.000 1.006 30 V CB -0.527 31.285 31.823 -0.017 0.000 0.641 30 V HN 0.178 nan 8.190 nan 0.000 0.446 31 L N -0.249 120.952 121.223 -0.037 0.000 2.051 31 L HA -0.308 4.032 4.340 -0.000 0.000 0.214 31 L C 2.591 179.459 176.870 -0.003 0.000 1.076 31 L CA 2.151 56.975 54.840 -0.027 0.000 0.758 31 L CB -0.762 41.245 42.059 -0.088 0.000 0.890 31 L HN 0.316 nan 8.230 nan 0.000 0.433 32 K N 0.173 120.565 120.400 -0.012 0.000 2.044 32 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 32 K C 2.258 178.862 176.600 0.006 0.000 1.049 32 K CA 1.575 57.861 56.287 -0.001 0.000 0.927 32 K CB -0.038 32.457 32.500 -0.007 0.000 0.713 32 K HN 0.158 nan 8.250 nan 0.000 0.443 33 R N -0.215 120.286 120.500 0.002 0.000 2.061 33 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 33 R C 2.375 178.682 176.300 0.011 0.000 1.140 33 R CA 1.597 57.700 56.100 0.004 0.000 0.940 33 R CB -0.297 30.001 30.300 -0.002 0.000 0.839 33 R HN 0.175 nan 8.270 nan 0.000 0.429 34 R N 0.529 121.037 120.500 0.013 0.000 2.119 34 R HA -0.203 4.137 4.340 -0.000 0.000 0.246 34 R C 2.332 178.656 176.300 0.041 0.000 1.146 34 R CA 1.512 57.627 56.100 0.025 0.000 0.962 34 R CB -0.434 29.885 30.300 0.032 0.000 0.863 34 R HN 0.284 nan 8.270 nan 0.000 0.442 35 R N 0.836 121.362 120.500 0.043 0.000 2.070 35 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 35 R C 2.497 178.823 176.300 0.044 0.000 1.137 35 R CA 1.540 57.672 56.100 0.052 0.000 0.945 35 R CB -0.221 30.108 30.300 0.049 0.000 0.845 35 R HN 0.380 nan 8.270 nan 0.000 0.430 36 Q N 0.366 120.185 119.800 0.030 0.000 2.135 36 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 36 Q C 1.952 177.967 176.000 0.025 0.000 0.981 36 Q CA 1.316 57.135 55.803 0.025 0.000 0.856 36 Q CB -0.123 28.624 28.738 0.016 0.000 0.902 36 Q HN 0.225 nan 8.270 nan 0.000 0.425 37 K N -0.676 119.738 120.400 0.022 0.000 2.439 37 K HA -0.094 4.226 4.320 -0.000 0.000 0.197 37 K C 0.980 177.596 176.600 0.027 0.000 1.041 37 K CA 0.779 57.075 56.287 0.015 0.000 0.970 37 K CB 0.073 32.574 32.500 0.002 0.000 0.773 37 K HN 0.392 nan 8.250 nan 0.000 0.479 38 G N 1.115 109.948 108.800 0.054 0.000 2.195 38 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 38 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 38 G C -0.334 174.650 174.900 0.140 0.000 0.984 38 G CA -0.141 45.017 45.100 0.096 0.000 0.633 38 G HN 0.189 nan 8.290 nan 0.000 0.525 39 R N -0.102 120.447 120.500 0.083 0.000 2.560 39 R HA -0.082 4.258 4.340 -0.000 0.000 0.296 39 R C 1.302 177.743 176.300 0.235 0.000 0.873 39 R CA 0.315 56.467 56.100 0.088 0.000 1.140 39 R CB -0.202 30.133 30.300 0.058 0.000 0.875 39 R HN 0.470 nan 8.270 nan 0.000 0.419 40 W N 2.693 123.997 121.300 0.007 0.000 2.338 40 W HA -0.136 4.524 4.660 -0.000 0.000 0.304 40 W C 0.662 177.190 176.519 0.015 0.000 1.212 40 W CA 0.867 58.218 57.345 0.009 0.000 1.264 40 W CB -0.207 29.256 29.460 0.004 0.000 1.142 40 W HN 0.285 nan 8.180 nan 0.000 0.512 41 R N 0.528 121.177 120.500 0.249 0.000 2.295 41 R HA 0.259 4.599 4.340 -0.000 0.000 0.324 41 R C 1.041 177.414 176.300 0.122 0.000 0.968 41 R CA -0.250 55.944 56.100 0.156 0.000 0.837 41 R CB 1.109 31.484 30.300 0.125 0.000 1.133 41 R HN -0.051 nan 8.270 nan 0.000 0.450 42 L N 0.519 121.820 121.223 0.130 0.000 2.341 42 L HA 0.085 4.425 4.340 -0.000 0.000 0.214 42 L C 0.428 177.374 176.870 0.126 0.000 1.115 42 L CA 1.022 55.940 54.840 0.129 0.000 0.820 42 L CB 0.286 42.450 42.059 0.175 0.000 0.944 42 L HN 0.583 nan 8.230 nan 0.000 0.452 43 T N -1.042 113.597 114.554 0.142 0.000 2.906 43 T HA 0.395 4.745 4.350 -0.000 0.000 0.295 43 T C -2.478 172.284 174.700 0.104 0.000 1.075 43 T CA -1.161 61.023 62.100 0.140 0.000 1.005 43 T CB 2.184 71.183 68.868 0.218 0.000 1.136 43 T HN -0.250 nan 8.240 nan 0.000 0.498 44 P HA 0.284 nan 4.420 nan 0.000 0.260 44 P C -0.997 176.358 177.300 0.092 0.000 1.207 44 P CA -0.220 62.922 63.100 0.069 0.000 0.780 44 P CB 0.020 31.765 31.700 0.075 0.000 0.789 45 A N 3.697 126.563 122.820 0.077 0.000 2.548 45 A HA 0.351 4.671 4.320 -0.000 0.000 0.247 45 A C 0.027 177.660 177.584 0.083 0.000 1.067 45 A CA 0.508 52.590 52.037 0.076 0.000 0.757 45 A CB -0.110 18.931 19.000 0.068 0.000 0.996 45 A HN 0.421 nan 8.150 nan 0.000 0.504 46 V N 4.056 124.018 119.914 0.079 0.000 2.950 46 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 46 V C -0.752 175.378 176.094 0.060 0.000 1.297 46 V CA -0.732 61.617 62.300 0.081 0.000 0.962 46 V CB 2.353 34.238 31.823 0.104 0.000 1.081 46 V HN 1.050 nan 8.190 nan 0.000 0.432 47 R N 2.716 123.247 120.500 0.051 0.000 2.750 47 R HA 0.819 5.159 4.340 -0.000 0.000 0.281 47 R C -0.180 176.139 176.300 0.031 0.000 0.972 47 R CA -0.858 55.264 56.100 0.036 0.000 0.912 47 R CB 1.977 32.294 30.300 0.029 0.000 1.187 47 R HN 0.746 nan 8.270 nan 0.000 0.464 48 K N 0.714 121.128 120.400 0.023 0.000 3.248 48 K HA 0.485 4.805 4.320 -0.000 0.000 0.255 48 K C -0.326 176.281 176.600 0.012 0.000 1.395 48 K CA -0.413 55.884 56.287 0.018 0.000 1.139 48 K CB -0.220 32.290 32.500 0.017 0.000 2.091 48 K HN 0.402 nan 8.250 nan 0.000 0.408 49 R N 0.000 120.505 120.500 0.009 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 56.103 56.100 0.005 0.000 0.921 49 R CB 0.000 30.302 30.300 0.004 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535