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 2wdj_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 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 2.148 122.555 120.400 0.011 0.000 2.281 2 K HA -0.043 4.277 4.320 -0.000 0.000 0.255 2 K C -0.290 176.321 176.600 0.019 0.000 1.300 2 K CA 0.275 56.568 56.287 0.010 0.000 1.289 2 K CB -0.360 32.141 32.500 0.002 0.000 0.778 2 K HN 0.365 nan 8.250 nan 0.000 0.500 3 R N 1.268 121.787 120.500 0.030 0.000 2.649 3 R HA 0.015 4.355 4.340 -0.000 0.000 0.270 3 R C 1.904 178.241 176.300 0.060 0.000 1.105 3 R CA -0.091 56.039 56.100 0.051 0.000 1.193 3 R CB 0.281 30.625 30.300 0.074 0.000 1.120 3 R HN 0.705 nan 8.270 nan 0.000 0.561 4 T N -0.295 114.312 114.554 0.088 0.000 2.720 4 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 4 T C 0.412 175.207 174.700 0.159 0.000 1.037 4 T CA 0.741 62.906 62.100 0.108 0.000 1.144 4 T CB 0.009 68.950 68.868 0.122 0.000 0.864 4 T HN 0.544 nan 8.240 nan 0.000 0.444 5 W N 2.799 124.105 121.300 0.010 0.000 2.342 5 W HA 0.398 5.058 4.660 0.000 0.000 0.310 5 W C -1.138 175.389 176.519 0.013 0.000 1.128 5 W CA -0.804 56.548 57.345 0.013 0.000 1.322 5 W CB 0.552 30.018 29.460 0.010 0.000 1.251 5 W HN 0.263 nan 8.180 nan 0.000 0.439 6 Q N 8.122 127.517 119.800 -0.675 0.000 2.674 6 Q HA 0.197 4.537 4.340 -0.000 0.000 0.249 6 Q C -2.029 173.454 176.000 -0.861 0.000 1.011 6 Q CA -1.677 53.786 55.803 -0.566 0.000 0.734 6 Q CB 1.227 29.790 28.738 -0.292 0.000 1.201 6 Q HN 0.393 nan 8.270 nan 0.000 0.498 7 P HA -0.089 nan 4.420 nan 0.000 0.260 7 P C -0.562 176.555 177.300 -0.305 0.000 1.172 7 P CA 0.476 63.193 63.100 -0.639 0.000 0.760 7 P CB 0.494 32.162 31.700 -0.053 0.000 0.773 8 N N 2.616 121.176 118.700 -0.234 0.000 2.533 8 N HA 0.154 4.894 4.740 -0.000 0.000 0.289 8 N C 1.096 176.589 175.510 -0.028 0.000 1.103 8 N CA -0.781 52.201 53.050 -0.113 0.000 0.877 8 N CB 1.101 39.512 38.487 -0.128 0.000 1.419 8 N HN 0.081 nan 8.380 nan 0.000 0.517 9 R N 1.547 122.054 120.500 0.012 0.000 2.083 9 R HA -0.160 4.179 4.340 -0.000 0.000 0.237 9 R C 2.088 178.413 176.300 0.042 0.000 1.137 9 R CA 1.313 57.442 56.100 0.049 0.000 0.951 9 R CB -0.182 30.144 30.300 0.044 0.000 0.851 9 R HN 0.550 nan 8.270 nan 0.000 0.434 10 R N 1.330 121.840 120.500 0.018 0.000 2.081 10 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 10 R C 2.158 178.464 176.300 0.010 0.000 1.131 10 R CA 1.844 57.953 56.100 0.014 0.000 0.960 10 R CB -0.069 30.232 30.300 0.001 0.000 0.856 10 R HN -0.045 nan 8.270 nan 0.000 0.436 11 K N 0.938 121.335 120.400 -0.006 0.000 2.063 11 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 11 K C 2.079 178.686 176.600 0.013 0.000 1.048 11 K CA 1.847 58.124 56.287 -0.017 0.000 0.928 11 K CB -0.315 32.156 32.500 -0.048 0.000 0.713 11 K HN 0.100 nan 8.250 nan 0.000 0.442 12 R N -0.386 120.159 120.500 0.074 0.000 2.081 12 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 12 R C 2.093 178.484 176.300 0.151 0.000 1.131 12 R CA 1.465 57.677 56.100 0.187 0.000 0.960 12 R CB -0.458 29.989 30.300 0.244 0.000 0.856 12 R HN 0.319 nan 8.270 nan 0.000 0.436 13 A N 1.009 123.888 122.820 0.098 0.000 1.873 13 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 13 A C 1.906 179.520 177.584 0.050 0.000 1.186 13 A CA 1.446 53.534 52.037 0.085 0.000 0.616 13 A CB -0.332 18.709 19.000 0.068 0.000 0.823 13 A HN 0.276 nan 8.150 nan 0.000 0.442 14 K N -0.836 119.574 120.400 0.016 0.000 2.283 14 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 14 K C 1.788 178.355 176.600 -0.055 0.000 1.048 14 K CA 1.568 57.847 56.287 -0.013 0.000 0.948 14 K CB -0.166 32.323 32.500 -0.019 0.000 0.742 14 K HN 0.535 nan 8.250 nan 0.000 0.458 15 T N -0.328 114.162 114.554 -0.107 0.000 2.898 15 T HA 0.006 4.356 4.350 -0.000 0.000 0.241 15 T C 1.219 175.731 174.700 -0.313 0.000 1.024 15 T CA 0.646 62.580 62.100 -0.276 0.000 1.174 15 T CB -0.037 68.527 68.868 -0.505 0.000 0.873 15 T HN 0.253 nan 8.240 nan 0.000 0.422 16 H N 0.855 119.960 119.070 0.058 0.000 2.520 16 H HA 0.403 4.958 4.556 -0.000 0.000 0.284 16 H C 1.297 176.668 175.328 0.072 0.000 1.037 16 H CA -0.339 55.746 56.048 0.061 0.000 1.168 16 H CB -0.401 29.405 29.762 0.074 0.000 1.497 16 H HN 0.302 nan 8.280 nan 0.000 0.547 17 G N 0.167 109.047 108.800 0.134 0.000 2.716 17 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.251 17 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.251 17 G C 0.649 175.643 174.900 0.157 0.000 1.224 17 G CA -0.378 44.808 45.100 0.143 0.000 0.891 17 G HN 0.239 nan 8.290 nan 0.000 0.561 18 F N 0.281 120.260 119.950 0.048 0.000 2.084 18 F HA -0.006 4.521 4.527 -0.000 0.000 0.296 18 F C 2.910 178.728 175.800 0.030 0.000 1.111 18 F CA 1.552 59.575 58.000 0.039 0.000 1.224 18 F CB -0.144 38.876 39.000 0.033 0.000 0.991 18 F HN 0.422 nan 8.300 nan 0.000 0.471 19 R N 0.390 120.888 120.500 -0.003 0.000 2.083 19 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 19 R C 2.468 178.683 176.300 -0.141 0.000 1.137 19 R CA 1.436 57.467 56.100 -0.115 0.000 0.951 19 R CB -1.112 29.200 30.300 0.019 0.000 0.851 19 R HN 0.404 nan 8.270 nan 0.000 0.434 20 A N 1.474 124.255 122.820 -0.065 0.000 1.873 20 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 20 A C 2.078 179.609 177.584 -0.087 0.000 1.193 20 A CA 1.348 53.349 52.037 -0.059 0.000 0.629 20 A CB -0.420 18.562 19.000 -0.030 0.000 0.826 20 A HN 0.129 nan 8.150 nan 0.000 0.447 21 R N -1.147 119.295 120.500 -0.097 0.000 2.159 21 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 21 R C 1.987 178.182 176.300 -0.175 0.000 1.131 21 R CA 1.193 57.233 56.100 -0.101 0.000 0.982 21 R CB -0.515 29.747 30.300 -0.064 0.000 0.868 21 R HN 0.523 nan 8.270 nan 0.000 0.453 22 M N -0.214 119.211 119.600 -0.292 0.000 2.193 22 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 22 M C 2.091 178.297 176.300 -0.157 0.000 1.071 22 M CA 1.239 56.364 55.300 -0.292 0.000 1.140 22 M CB -0.590 31.744 32.600 -0.442 0.000 1.369 22 M HN 0.051 nan 8.290 nan 0.000 0.423 23 R N -0.481 119.945 120.500 -0.123 0.000 2.094 23 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 23 R C 1.218 177.483 176.300 -0.057 0.000 1.137 23 R CA 1.416 57.471 56.100 -0.076 0.000 0.943 23 R CB -0.901 29.363 30.300 -0.060 0.000 0.850 23 R HN 0.288 nan 8.270 nan 0.000 0.433 24 T N 2.100 116.621 114.554 -0.054 0.000 2.851 24 T HA 0.107 4.457 4.350 -0.000 0.000 0.298 24 T C -1.561 173.118 174.700 -0.035 0.000 0.977 24 T CA -2.110 59.968 62.100 -0.037 0.000 1.126 24 T CB 1.335 70.185 68.868 -0.029 0.000 0.916 24 T HN 0.027 nan 8.240 nan 0.000 0.529 25 P HA -0.051 nan 4.420 nan 0.000 0.219 25 P C 1.501 178.792 177.300 -0.015 0.000 1.146 25 P CA 1.257 64.345 63.100 -0.020 0.000 0.808 25 P CB -0.197 31.495 31.700 -0.014 0.000 0.779 26 G N 0.295 109.087 108.800 -0.012 0.000 2.402 26 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 26 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 26 G C 1.893 176.790 174.900 -0.005 0.000 1.162 26 G CA 0.864 45.961 45.100 -0.005 0.000 0.777 26 G HN 0.379 nan 8.290 nan 0.000 0.539 27 G N 0.495 109.286 108.800 -0.015 0.000 2.418 27 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 27 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 27 G C 1.907 176.791 174.900 -0.027 0.000 1.158 27 G CA 0.676 45.765 45.100 -0.019 0.000 0.771 27 G HN 0.412 nan 8.290 nan 0.000 0.545 28 R N 0.187 120.663 120.500 -0.041 0.000 2.105 28 R HA -0.077 4.263 4.340 -0.000 0.000 0.239 28 R C 2.503 178.799 176.300 -0.008 0.000 1.135 28 R CA 1.494 57.571 56.100 -0.038 0.000 0.967 28 R CB -0.210 30.067 30.300 -0.039 0.000 0.861 28 R HN 0.350 nan 8.270 nan 0.000 0.442 29 K N 0.631 121.030 120.400 -0.002 0.000 2.097 29 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 29 K C 1.935 178.545 176.600 0.017 0.000 1.050 29 K CA 0.918 57.210 56.287 0.008 0.000 0.938 29 K CB 0.095 32.599 32.500 0.007 0.000 0.718 29 K HN -0.056 nan 8.250 nan 0.000 0.442 30 V N 1.694 121.619 119.914 0.018 0.000 2.233 30 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 30 V C 2.310 178.431 176.094 0.044 0.000 1.050 30 V CA 1.902 64.220 62.300 0.030 0.000 1.010 30 V CB -0.428 31.416 31.823 0.035 0.000 0.637 30 V HN 0.350 nan 8.190 nan 0.000 0.444 31 L N -0.075 121.177 121.223 0.049 0.000 2.089 31 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 31 L C 2.612 179.527 176.870 0.074 0.000 1.079 31 L CA 2.263 57.153 54.840 0.083 0.000 0.758 31 L CB -0.605 41.508 42.059 0.090 0.000 0.891 31 L HN 0.408 nan 8.230 nan 0.000 0.433 32 K N 0.322 120.752 120.400 0.050 0.000 1.973 32 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 32 K C 2.276 178.901 176.600 0.041 0.000 1.047 32 K CA 1.482 57.795 56.287 0.044 0.000 0.937 32 K CB -0.123 32.395 32.500 0.029 0.000 0.721 32 K HN 0.162 nan 8.250 nan 0.000 0.440 33 R N 0.243 120.764 120.500 0.035 0.000 2.096 33 R HA -0.120 4.220 4.340 -0.000 0.000 0.240 33 R C 2.670 178.992 176.300 0.037 0.000 1.139 33 R CA 1.872 57.990 56.100 0.031 0.000 0.952 33 R CB -0.274 30.041 30.300 0.025 0.000 0.854 33 R HN 0.280 nan 8.270 nan 0.000 0.436 34 R N 0.057 120.584 120.500 0.045 0.000 2.070 34 R HA -0.114 4.225 4.340 -0.000 0.000 0.233 34 R C 2.409 178.746 176.300 0.062 0.000 1.137 34 R CA 1.175 57.306 56.100 0.052 0.000 0.945 34 R CB -0.430 29.907 30.300 0.062 0.000 0.845 34 R HN 0.217 nan 8.270 nan 0.000 0.430 35 R N 0.896 121.438 120.500 0.068 0.000 2.103 35 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 35 R C 2.324 178.659 176.300 0.058 0.000 1.142 35 R CA 1.692 57.834 56.100 0.069 0.000 0.960 35 R CB -0.153 30.189 30.300 0.070 0.000 0.858 35 R HN 0.301 nan 8.270 nan 0.000 0.439 36 Q N 0.439 120.268 119.800 0.048 0.000 2.297 36 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 36 Q C 1.745 177.769 176.000 0.039 0.000 0.962 36 Q CA 1.212 57.039 55.803 0.040 0.000 0.879 36 Q CB 0.146 28.904 28.738 0.032 0.000 0.947 36 Q HN 0.253 nan 8.270 nan 0.000 0.462 37 K N -1.192 119.233 120.400 0.042 0.000 2.262 37 K HA -0.016 4.304 4.320 -0.000 0.000 0.200 37 K C 0.790 177.422 176.600 0.053 0.000 1.049 37 K CA 1.188 57.497 56.287 0.037 0.000 0.979 37 K CB 0.231 32.747 32.500 0.027 0.000 0.773 37 K HN 0.285 nan 8.250 nan 0.000 0.474 38 G N 1.400 110.246 108.800 0.077 0.000 2.159 38 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.170 38 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.170 38 G C -0.520 174.496 174.900 0.193 0.000 1.007 38 G CA -0.487 44.687 45.100 0.125 0.000 0.672 38 G HN 0.093 nan 8.290 nan 0.000 0.507 39 R N -0.620 119.960 120.500 0.135 0.000 2.619 39 R HA 0.060 4.399 4.340 -0.000 0.000 0.268 39 R C 1.036 177.520 176.300 0.308 0.000 0.990 39 R CA 0.074 56.261 56.100 0.144 0.000 1.092 39 R CB 0.149 30.501 30.300 0.087 0.000 0.935 39 R HN 0.342 nan 8.270 nan 0.000 0.415 40 W N 1.480 122.777 121.300 -0.005 0.000 2.576 40 W HA 0.094 4.754 4.660 -0.000 0.000 0.270 40 W C 0.748 177.263 176.519 -0.008 0.000 1.255 40 W CA 0.248 57.589 57.345 -0.008 0.000 1.314 40 W CB 0.021 29.475 29.460 -0.010 0.000 1.101 40 W HN 0.250 nan 8.180 nan 0.000 0.595 41 R N 0.941 121.571 120.500 0.218 0.000 2.337 41 R HA 0.256 4.596 4.340 -0.000 0.000 0.319 41 R C 1.057 177.416 176.300 0.098 0.000 0.954 41 R CA -0.265 55.910 56.100 0.126 0.000 0.840 41 R CB 1.020 31.378 30.300 0.097 0.000 1.164 41 R HN -0.030 nan 8.270 nan 0.000 0.472 42 L N 0.824 122.104 121.223 0.094 0.000 2.156 42 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 42 L C 0.562 177.504 176.870 0.120 0.000 1.095 42 L CA 1.209 56.115 54.840 0.110 0.000 0.770 42 L CB 0.094 42.234 42.059 0.134 0.000 0.914 42 L HN 0.519 nan 8.230 nan 0.000 0.439 43 T N -1.308 113.319 114.554 0.121 0.000 2.924 43 T HA 0.363 4.713 4.350 -0.000 0.000 0.291 43 T C -2.451 172.304 174.700 0.092 0.000 1.045 43 T CA -1.179 61.000 62.100 0.132 0.000 1.015 43 T CB 2.040 71.023 68.868 0.192 0.000 1.103 43 T HN -0.261 nan 8.240 nan 0.000 0.496 44 P HA 0.217 nan 4.420 nan 0.000 0.256 44 P C -0.979 176.364 177.300 0.072 0.000 1.189 44 P CA -0.096 63.035 63.100 0.053 0.000 0.808 44 P CB -0.097 31.634 31.700 0.052 0.000 0.793 45 A N 3.954 126.806 122.820 0.055 0.000 2.491 45 A HA 0.380 4.700 4.320 -0.000 0.000 0.261 45 A C -0.042 177.578 177.584 0.059 0.000 1.101 45 A CA 0.348 52.418 52.037 0.055 0.000 0.772 45 A CB -0.071 18.958 19.000 0.048 0.000 1.043 45 A HN 0.391 nan 8.150 nan 0.000 0.501 46 V N 4.080 124.033 119.914 0.065 0.000 2.752 46 V HA 0.482 4.602 4.120 -0.000 0.000 0.302 46 V C -0.514 175.615 176.094 0.059 0.000 1.133 46 V CA -0.908 61.435 62.300 0.071 0.000 0.919 46 V CB 2.035 33.916 31.823 0.097 0.000 1.026 46 V HN 1.198 nan 8.190 nan 0.000 0.429 47 R N 3.811 124.341 120.500 0.050 0.000 2.540 47 R HA 0.890 5.230 4.340 -0.000 0.000 0.287 47 R C -0.582 175.742 176.300 0.039 0.000 0.980 47 R CA -0.674 55.450 56.100 0.040 0.000 0.966 47 R CB 1.132 31.451 30.300 0.031 0.000 1.106 47 R HN 0.426 nan 8.270 nan 0.000 0.480 48 K N 0.287 120.707 120.400 0.033 0.000 2.246 48 K HA 0.925 5.245 4.320 -0.000 0.000 0.239 48 K C -0.039 176.574 176.600 0.023 0.000 1.089 48 K CA -0.588 55.717 56.287 0.030 0.000 0.892 48 K CB 1.032 33.550 32.500 0.030 0.000 1.334 48 K HN 0.854 nan 8.250 nan 0.000 0.507 49 R N 0.000 120.512 120.500 0.020 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