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 3hux_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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 2.535 122.941 120.400 0.011 0.000 2.511 2 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 2 K C -0.194 176.420 176.600 0.024 0.000 1.008 2 K CA 0.366 56.660 56.287 0.011 0.000 1.050 2 K CB 0.296 32.798 32.500 0.003 0.000 0.889 2 K HN 0.344 nan 8.250 nan 0.000 0.484 3 R N 0.637 121.159 120.500 0.037 0.000 2.700 3 R HA 0.191 4.530 4.340 -0.000 0.000 0.253 3 R C 1.609 177.956 176.300 0.078 0.000 1.091 3 R CA -0.188 55.947 56.100 0.059 0.000 1.104 3 R CB 0.287 30.633 30.300 0.076 0.000 1.202 3 R HN 0.885 nan 8.270 nan 0.000 0.532 4 T N -1.730 112.886 114.554 0.104 0.000 2.635 4 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 4 T C 0.738 175.561 174.700 0.205 0.000 1.040 4 T CA 0.676 62.856 62.100 0.134 0.000 1.156 4 T CB -0.236 68.716 68.868 0.140 0.000 0.863 4 T HN 0.593 nan 8.240 nan 0.000 0.430 5 W N 3.134 124.442 121.300 0.012 0.000 2.605 5 W HA 0.287 4.947 4.660 0.000 0.000 0.327 5 W C -0.833 175.694 176.519 0.015 0.000 1.332 5 W CA -0.729 56.625 57.345 0.015 0.000 1.403 5 W CB 0.236 29.704 29.460 0.013 0.000 1.452 5 W HN 0.368 nan 8.180 nan 0.000 0.503 6 Q N 7.983 127.475 119.800 -0.513 0.000 2.674 6 Q HA 0.200 4.540 4.340 -0.000 0.000 0.249 6 Q C -1.836 173.694 176.000 -0.785 0.000 1.011 6 Q CA -1.596 53.916 55.803 -0.485 0.000 0.734 6 Q CB 1.015 29.610 28.738 -0.238 0.000 1.201 6 Q HN 0.408 nan 8.270 nan 0.000 0.498 7 P HA -0.080 nan 4.420 nan 0.000 0.266 7 P C -0.474 176.566 177.300 -0.433 0.000 1.180 7 P CA 0.361 62.896 63.100 -0.943 0.000 0.765 7 P CB 0.782 32.207 31.700 -0.458 0.000 0.806 8 N N 1.115 119.648 118.700 -0.278 0.000 2.839 8 N HA 0.109 4.849 4.740 -0.000 0.000 0.258 8 N C 0.749 176.232 175.510 -0.045 0.000 1.150 8 N CA -0.636 52.333 53.050 -0.135 0.000 0.957 8 N CB 0.839 39.239 38.487 -0.145 0.000 1.560 8 N HN 0.039 nan 8.380 nan 0.000 0.588 9 R N 1.529 122.025 120.500 -0.008 0.000 2.083 9 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 9 R C 2.126 178.440 176.300 0.023 0.000 1.137 9 R CA 1.580 57.697 56.100 0.029 0.000 0.951 9 R CB -0.119 30.199 30.300 0.030 0.000 0.851 9 R HN 0.541 nan 8.270 nan 0.000 0.434 10 R N 0.689 121.190 120.500 0.002 0.000 2.083 10 R HA -0.201 4.138 4.340 -0.000 0.000 0.237 10 R C 2.082 178.378 176.300 -0.007 0.000 1.137 10 R CA 1.903 58.002 56.100 -0.000 0.000 0.951 10 R CB -0.102 30.192 30.300 -0.011 0.000 0.851 10 R HN -0.074 nan 8.270 nan 0.000 0.434 11 K N 0.662 121.049 120.400 -0.021 0.000 2.032 11 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 11 K C 1.999 178.582 176.600 -0.029 0.000 1.048 11 K CA 1.858 58.123 56.287 -0.036 0.000 0.927 11 K CB -0.274 32.195 32.500 -0.052 0.000 0.712 11 K HN 0.059 nan 8.250 nan 0.000 0.441 12 R N -0.327 120.196 120.500 0.038 0.000 2.096 12 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 12 R C 2.198 178.539 176.300 0.068 0.000 1.134 12 R CA 1.973 58.149 56.100 0.126 0.000 0.917 12 R CB -0.794 29.630 30.300 0.207 0.000 0.832 12 R HN 0.308 nan 8.270 nan 0.000 0.430 13 A N 1.053 123.914 122.820 0.069 0.000 1.892 13 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 13 A C 1.994 179.594 177.584 0.027 0.000 1.188 13 A CA 1.896 53.971 52.037 0.063 0.000 0.631 13 A CB -0.542 18.492 19.000 0.057 0.000 0.822 13 A HN 0.357 nan 8.150 nan 0.000 0.447 14 K N -1.271 119.127 120.400 -0.004 0.000 2.362 14 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 14 K C 1.541 178.104 176.600 -0.062 0.000 1.046 14 K CA 1.481 57.755 56.287 -0.021 0.000 0.952 14 K CB -0.124 32.361 32.500 -0.025 0.000 0.753 14 K HN 0.533 nan 8.250 nan 0.000 0.466 15 T N -0.941 113.531 114.554 -0.137 0.000 3.071 15 T HA 0.048 4.398 4.350 -0.000 0.000 0.239 15 T C 1.022 175.538 174.700 -0.306 0.000 0.997 15 T CA 0.436 62.364 62.100 -0.286 0.000 1.134 15 T CB 0.187 68.747 68.868 -0.515 0.000 0.928 15 T HN 0.197 nan 8.240 nan 0.000 0.453 16 H N 0.417 119.521 119.070 0.058 0.000 2.672 16 H HA 0.416 4.972 4.556 -0.000 0.000 0.277 16 H C 1.240 176.607 175.328 0.064 0.000 1.074 16 H CA -0.425 55.656 56.048 0.055 0.000 1.173 16 H CB -0.221 29.581 29.762 0.066 0.000 1.558 16 H HN 0.288 nan 8.280 nan 0.000 0.539 17 G N 0.000 108.877 108.800 0.128 0.000 2.664 17 G HA2 0.016 3.975 3.960 -0.000 0.000 0.242 17 G HA3 0.016 3.975 3.960 -0.000 0.000 0.242 17 G C 0.731 175.726 174.900 0.159 0.000 1.225 17 G CA -0.397 44.791 45.100 0.146 0.000 0.849 17 G HN 0.260 nan 8.290 nan 0.000 0.581 18 F N 0.503 120.482 119.950 0.048 0.000 2.060 18 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 18 F C 2.895 178.712 175.800 0.030 0.000 1.120 18 F CA 1.567 59.591 58.000 0.039 0.000 1.205 18 F CB 0.057 39.077 39.000 0.034 0.000 0.986 18 F HN 0.379 nan 8.300 nan 0.000 0.470 19 R N 0.058 120.759 120.500 0.336 0.000 2.249 19 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 19 R C 2.041 178.366 176.300 0.041 0.000 1.121 19 R CA 0.787 56.999 56.100 0.188 0.000 0.997 19 R CB -0.531 29.871 30.300 0.170 0.000 0.867 19 R HN 0.439 nan 8.270 nan 0.000 0.465 20 A N 0.755 123.589 122.820 0.023 0.000 1.881 20 A HA 0.005 4.325 4.320 -0.000 0.000 0.210 20 A C 1.870 179.425 177.584 -0.048 0.000 1.239 20 A CA 0.198 52.231 52.037 -0.006 0.000 0.629 20 A CB -0.117 18.885 19.000 0.004 0.000 0.906 20 A HN 0.034 nan 8.150 nan 0.000 0.460 21 R N -0.561 119.900 120.500 -0.066 0.000 2.153 21 R HA -0.173 4.167 4.340 -0.000 0.000 0.252 21 R C 1.938 178.146 176.300 -0.154 0.000 1.158 21 R CA 1.623 57.663 56.100 -0.100 0.000 0.975 21 R CB -0.610 29.610 30.300 -0.134 0.000 0.871 21 R HN 0.465 nan 8.270 nan 0.000 0.450 22 M N -0.068 119.399 119.600 -0.223 0.000 2.254 22 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 22 M C 1.866 178.109 176.300 -0.094 0.000 1.066 22 M CA 1.219 56.397 55.300 -0.203 0.000 1.123 22 M CB -0.549 31.892 32.600 -0.266 0.000 1.388 22 M HN 0.073 nan 8.290 nan 0.000 0.425 23 R N -0.514 119.951 120.500 -0.059 0.000 2.341 23 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 23 R C 0.838 177.120 176.300 -0.029 0.000 1.082 23 R CA 0.667 56.748 56.100 -0.030 0.000 1.017 23 R CB -0.437 29.854 30.300 -0.016 0.000 0.860 23 R HN 0.215 nan 8.270 nan 0.000 0.473 24 T N 0.169 114.699 114.554 -0.039 0.000 2.861 24 T HA 0.256 4.606 4.350 -0.000 0.000 0.287 24 T C -2.045 172.635 174.700 -0.033 0.000 1.003 24 T CA -2.593 59.489 62.100 -0.029 0.000 0.977 24 T CB 1.953 70.807 68.868 -0.023 0.000 0.996 24 T HN -0.162 nan 8.240 nan 0.000 0.448 25 P HA 0.034 nan 4.420 nan 0.000 0.222 25 P C 1.418 178.704 177.300 -0.022 0.000 1.147 25 P CA 0.908 63.995 63.100 -0.022 0.000 0.790 25 P CB -0.124 31.567 31.700 -0.015 0.000 0.780 26 G N 0.572 109.360 108.800 -0.019 0.000 2.394 26 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 26 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 26 G C 1.864 176.751 174.900 -0.021 0.000 1.176 26 G CA 0.837 45.928 45.100 -0.015 0.000 0.786 26 G HN 0.365 nan 8.290 nan 0.000 0.533 27 G N 0.057 108.839 108.800 -0.030 0.000 2.403 27 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 27 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 27 G C 1.841 176.701 174.900 -0.068 0.000 1.154 27 G CA 0.519 45.593 45.100 -0.042 0.000 0.784 27 G HN 0.358 nan 8.290 nan 0.000 0.538 28 R N 0.168 120.623 120.500 -0.075 0.000 2.139 28 R HA -0.081 4.259 4.340 -0.000 0.000 0.243 28 R C 2.440 178.706 176.300 -0.058 0.000 1.145 28 R CA 1.420 57.469 56.100 -0.085 0.000 0.976 28 R CB -0.148 30.114 30.300 -0.064 0.000 0.866 28 R HN 0.286 nan 8.270 nan 0.000 0.449 29 K N -0.150 120.227 120.400 -0.038 0.000 2.243 29 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 29 K C 1.991 178.579 176.600 -0.019 0.000 1.051 29 K CA 0.402 56.675 56.287 -0.023 0.000 0.970 29 K CB 0.184 32.674 32.500 -0.015 0.000 0.755 29 K HN -0.019 nan 8.250 nan 0.000 0.465 30 V N 2.214 122.114 119.914 -0.024 0.000 2.220 30 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 30 V C 2.256 178.342 176.094 -0.013 0.000 1.049 30 V CA 1.754 64.044 62.300 -0.015 0.000 1.003 30 V CB -0.385 31.429 31.823 -0.015 0.000 0.634 30 V HN 0.311 nan 8.190 nan 0.000 0.444 31 L N -0.237 120.967 121.223 -0.032 0.000 2.021 31 L HA -0.319 4.021 4.340 -0.000 0.000 0.215 31 L C 2.607 179.479 176.870 0.003 0.000 1.074 31 L CA 2.455 57.283 54.840 -0.019 0.000 0.760 31 L CB -0.902 41.113 42.059 -0.074 0.000 0.889 31 L HN 0.384 nan 8.230 nan 0.000 0.433 32 K N 0.310 120.706 120.400 -0.008 0.000 2.113 32 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 32 K C 2.300 178.907 176.600 0.011 0.000 1.047 32 K CA 1.548 57.837 56.287 0.004 0.000 0.928 32 K CB 0.012 32.511 32.500 -0.002 0.000 0.716 32 K HN 0.232 nan 8.250 nan 0.000 0.446 33 R N -0.119 120.385 120.500 0.008 0.000 2.062 33 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 33 R C 2.484 178.796 176.300 0.019 0.000 1.128 33 R CA 1.315 57.421 56.100 0.010 0.000 0.960 33 R CB -0.026 30.277 30.300 0.004 0.000 0.855 33 R HN 0.198 nan 8.270 nan 0.000 0.432 34 R N 0.056 120.571 120.500 0.024 0.000 2.092 34 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 34 R C 2.273 178.605 176.300 0.053 0.000 1.119 34 R CA 0.917 57.039 56.100 0.037 0.000 0.970 34 R CB -0.299 30.027 30.300 0.043 0.000 0.864 34 R HN 0.189 nan 8.270 nan 0.000 0.440 35 R N 1.018 121.549 120.500 0.052 0.000 2.081 35 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 35 R C 2.346 178.676 176.300 0.050 0.000 1.131 35 R CA 1.526 57.661 56.100 0.059 0.000 0.960 35 R CB -0.166 30.166 30.300 0.054 0.000 0.856 35 R HN 0.334 nan 8.270 nan 0.000 0.436 36 Q N 0.671 120.494 119.800 0.038 0.000 2.435 36 Q HA -0.098 4.242 4.340 -0.000 0.000 0.207 36 Q C 1.515 177.535 176.000 0.034 0.000 0.956 36 Q CA 1.042 56.864 55.803 0.032 0.000 0.917 36 Q CB 0.255 29.006 28.738 0.023 0.000 0.997 36 Q HN 0.087 nan 8.270 nan 0.000 0.497 37 K N -0.966 119.457 120.400 0.039 0.000 2.374 37 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 37 K C 0.640 177.275 176.600 0.059 0.000 1.023 37 K CA 0.661 56.971 56.287 0.037 0.000 1.103 37 K CB 0.215 32.731 32.500 0.026 0.000 0.848 37 K HN 0.370 nan 8.250 nan 0.000 0.528 38 G N 2.123 110.969 108.800 0.078 0.000 2.168 38 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 38 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 38 G C -0.222 174.796 174.900 0.197 0.000 0.977 38 G CA 0.028 45.201 45.100 0.122 0.000 0.659 38 G HN 0.234 nan 8.290 nan 0.000 0.533 39 R N -0.838 119.749 120.500 0.146 0.000 2.583 39 R HA 0.030 4.369 4.340 -0.000 0.000 0.274 39 R C 1.307 177.788 176.300 0.303 0.000 0.998 39 R CA 0.253 56.448 56.100 0.158 0.000 1.081 39 R CB 0.147 30.500 30.300 0.089 0.000 0.940 39 R HN 0.361 nan 8.270 nan 0.000 0.413 40 W N 2.464 123.768 121.300 0.008 0.000 2.355 40 W HA -0.101 4.559 4.660 -0.000 0.000 0.309 40 W C 0.680 177.209 176.519 0.017 0.000 1.206 40 W CA 0.848 58.199 57.345 0.010 0.000 1.284 40 W CB -0.235 29.228 29.460 0.005 0.000 1.145 40 W HN 0.307 nan 8.180 nan 0.000 0.502 41 R N 0.708 121.361 120.500 0.256 0.000 2.393 41 R HA 0.360 4.700 4.340 -0.000 0.000 0.310 41 R C 0.640 177.016 176.300 0.127 0.000 0.968 41 R CA -0.419 55.778 56.100 0.162 0.000 0.867 41 R CB 1.164 31.544 30.300 0.132 0.000 1.124 41 R HN -0.055 nan 8.270 nan 0.000 0.450 42 L N 0.316 121.619 121.223 0.134 0.000 2.585 42 L HA 0.210 4.550 4.340 -0.000 0.000 0.226 42 L C 0.629 177.572 176.870 0.122 0.000 1.113 42 L CA 0.287 55.202 54.840 0.124 0.000 0.876 42 L CB 0.393 42.546 42.059 0.157 0.000 1.072 42 L HN 0.565 nan 8.230 nan 0.000 0.468 43 T N -0.078 114.559 114.554 0.138 0.000 2.993 43 T HA 0.438 4.788 4.350 -0.000 0.000 0.312 43 T C -2.619 172.150 174.700 0.114 0.000 1.115 43 T CA -1.260 60.925 62.100 0.141 0.000 1.027 43 T CB 1.826 70.828 68.868 0.223 0.000 1.116 43 T HN -0.244 nan 8.240 nan 0.000 0.464 44 P HA 0.307 nan 4.420 nan 0.000 0.263 44 P C -1.006 176.355 177.300 0.100 0.000 1.175 44 P CA -0.157 62.990 63.100 0.078 0.000 0.761 44 P CB 0.285 32.034 31.700 0.083 0.000 0.794 45 A N 2.830 125.699 122.820 0.082 0.000 2.388 45 A HA 0.556 4.876 4.320 -0.000 0.000 0.257 45 A C -0.253 177.384 177.584 0.087 0.000 1.095 45 A CA 0.015 52.100 52.037 0.080 0.000 0.791 45 A CB 0.289 19.330 19.000 0.068 0.000 1.029 45 A HN 0.417 nan 8.150 nan 0.000 0.489 46 V N 2.035 121.996 119.914 0.079 0.000 3.177 46 V HA 0.692 4.812 4.120 -0.000 0.000 0.287 46 V C -0.865 175.264 176.094 0.058 0.000 1.465 46 V CA -0.667 61.680 62.300 0.079 0.000 1.020 46 V CB 2.616 34.497 31.823 0.096 0.000 1.152 46 V HN 1.463 nan 8.190 nan 0.000 0.448 47 R N 2.210 122.739 120.500 0.049 0.000 2.728 47 R HA 0.806 5.146 4.340 -0.000 0.000 0.274 47 R C -1.441 174.877 176.300 0.030 0.000 1.030 47 R CA -1.055 55.066 56.100 0.035 0.000 0.876 47 R CB 1.110 31.427 30.300 0.028 0.000 1.259 47 R HN 0.446 nan 8.270 nan 0.000 0.468 48 K N -0.772 119.641 120.400 0.022 0.000 2.208 48 K HA 0.993 5.313 4.320 -0.000 0.000 0.240 48 K C -0.267 176.341 176.600 0.013 0.000 1.088 48 K CA -0.497 55.801 56.287 0.017 0.000 0.902 48 K CB 0.520 33.028 32.500 0.014 0.000 1.355 48 K HN 1.038 nan 8.250 nan 0.000 0.526 49 R N 0.000 120.506 120.500 0.010 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