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 2xg0_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 32.608 32.600 0.014 0.000 1.302 2 K N 1.715 122.123 120.400 0.014 0.000 2.379 2 K HA 0.350 4.670 4.320 -0.000 0.000 0.284 2 K C -0.699 175.917 176.600 0.026 0.000 1.044 2 K CA -0.270 56.026 56.287 0.015 0.000 0.974 2 K CB 0.682 33.186 32.500 0.007 0.000 0.962 2 K HN 0.477 nan 8.250 nan 0.000 0.474 3 R N 1.251 121.773 120.500 0.038 0.000 2.541 3 R HA 0.076 4.416 4.340 -0.000 0.000 0.254 3 R C 1.449 177.793 176.300 0.073 0.000 1.130 3 R CA -0.209 55.926 56.100 0.058 0.000 1.152 3 R CB 0.268 30.615 30.300 0.077 0.000 1.222 3 R HN 0.891 nan 8.270 nan 0.000 0.579 4 T N -1.139 113.476 114.554 0.102 0.000 2.821 4 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 4 T C 0.364 175.189 174.700 0.208 0.000 1.046 4 T CA 0.567 62.745 62.100 0.129 0.000 1.139 4 T CB 0.028 68.970 68.868 0.124 0.000 0.871 4 T HN 0.522 nan 8.240 nan 0.000 0.454 5 W N 2.901 124.209 121.300 0.013 0.000 2.357 5 W HA 0.387 5.047 4.660 0.000 0.000 0.317 5 W C -1.135 175.393 176.519 0.015 0.000 1.101 5 W CA -0.928 56.426 57.345 0.016 0.000 1.380 5 W CB 0.552 30.020 29.460 0.014 0.000 1.266 5 W HN 0.212 nan 8.180 nan 0.000 0.419 6 Q N 6.668 126.146 119.800 -0.536 0.000 2.571 6 Q HA 0.252 4.592 4.340 -0.000 0.000 0.243 6 Q C -2.109 173.405 176.000 -0.811 0.000 1.055 6 Q CA -1.781 53.711 55.803 -0.519 0.000 0.815 6 Q CB 0.843 29.427 28.738 -0.256 0.000 1.151 6 Q HN 0.353 nan 8.270 nan 0.000 0.519 7 P HA -0.067 nan 4.420 nan 0.000 0.261 7 P C -0.393 176.673 177.300 -0.389 0.000 1.165 7 P CA 0.614 63.248 63.100 -0.777 0.000 0.759 7 P CB 0.340 31.849 31.700 -0.318 0.000 0.772 8 N N 1.320 119.846 118.700 -0.290 0.000 2.537 8 N HA 0.169 4.909 4.740 -0.000 0.000 0.281 8 N C 0.678 176.150 175.510 -0.064 0.000 1.097 8 N CA -0.779 52.182 53.050 -0.148 0.000 0.964 8 N CB 1.040 39.435 38.487 -0.154 0.000 1.588 8 N HN 0.014 nan 8.380 nan 0.000 0.511 9 R N 1.650 122.138 120.500 -0.020 0.000 2.062 9 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 9 R C 2.033 178.345 176.300 0.021 0.000 1.128 9 R CA 0.783 56.896 56.100 0.022 0.000 0.960 9 R CB -0.189 30.126 30.300 0.026 0.000 0.855 9 R HN 0.559 nan 8.270 nan 0.000 0.432 10 R N 1.656 122.158 120.500 0.002 0.000 2.096 10 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 10 R C 2.123 178.423 176.300 -0.001 0.000 1.139 10 R CA 2.016 58.117 56.100 0.002 0.000 0.952 10 R CB -0.103 30.193 30.300 -0.008 0.000 0.854 10 R HN -0.076 nan 8.270 nan 0.000 0.436 11 K N 0.966 121.356 120.400 -0.016 0.000 2.020 11 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 11 K C 2.146 178.743 176.600 -0.005 0.000 1.050 11 K CA 2.167 58.439 56.287 -0.026 0.000 0.929 11 K CB -0.433 32.038 32.500 -0.049 0.000 0.714 11 K HN 0.164 nan 8.250 nan 0.000 0.443 12 R N -0.481 120.052 120.500 0.054 0.000 2.091 12 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 12 R C 2.087 178.456 176.300 0.116 0.000 1.136 12 R CA 1.631 57.824 56.100 0.155 0.000 0.959 12 R CB -0.463 29.973 30.300 0.226 0.000 0.856 12 R HN 0.345 nan 8.270 nan 0.000 0.437 13 A N 0.966 123.832 122.820 0.077 0.000 1.872 13 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 13 A C 1.817 179.424 177.584 0.037 0.000 1.187 13 A CA 1.212 53.292 52.037 0.072 0.000 0.614 13 A CB -0.235 18.802 19.000 0.061 0.000 0.826 13 A HN 0.171 nan 8.150 nan 0.000 0.442 14 K N -0.275 120.128 120.400 0.005 0.000 2.209 14 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 14 K C 1.835 178.400 176.600 -0.057 0.000 1.048 14 K CA 1.744 58.021 56.287 -0.016 0.000 0.940 14 K CB -0.678 31.808 32.500 -0.022 0.000 0.729 14 K HN 0.516 nan 8.250 nan 0.000 0.451 15 T N 0.084 114.564 114.554 -0.123 0.000 2.925 15 T HA 0.011 4.361 4.350 -0.000 0.000 0.245 15 T C 1.254 175.761 174.700 -0.321 0.000 1.025 15 T CA 0.716 62.644 62.100 -0.287 0.000 1.149 15 T CB -0.005 68.561 68.868 -0.505 0.000 0.866 15 T HN 0.277 nan 8.240 nan 0.000 0.437 16 H N 0.284 119.387 119.070 0.054 0.000 2.672 16 H HA 0.409 4.965 4.556 -0.000 0.000 0.277 16 H C 1.310 176.673 175.328 0.060 0.000 1.074 16 H CA -0.384 55.695 56.048 0.051 0.000 1.173 16 H CB -0.207 29.593 29.762 0.063 0.000 1.558 16 H HN 0.297 nan 8.280 nan 0.000 0.539 17 G N 0.097 108.981 108.800 0.140 0.000 2.716 17 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.251 17 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.251 17 G C 0.698 175.689 174.900 0.151 0.000 1.224 17 G CA -0.382 44.808 45.100 0.149 0.000 0.891 17 G HN 0.245 nan 8.290 nan 0.000 0.561 18 F N 0.103 120.083 119.950 0.049 0.000 2.113 18 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 18 F C 2.926 178.745 175.800 0.031 0.000 1.103 18 F CA 1.624 59.647 58.000 0.039 0.000 1.248 18 F CB 0.054 39.074 39.000 0.033 0.000 0.999 18 F HN 0.385 nan 8.300 nan 0.000 0.475 19 R N 0.189 120.800 120.500 0.186 0.000 2.092 19 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 19 R C 2.447 178.728 176.300 -0.032 0.000 1.119 19 R CA 1.099 57.244 56.100 0.075 0.000 0.970 19 R CB -0.899 29.473 30.300 0.119 0.000 0.864 19 R HN 0.382 nan 8.270 nan 0.000 0.440 20 A N 1.614 124.429 122.820 -0.008 0.000 1.858 20 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 20 A C 2.027 179.571 177.584 -0.067 0.000 1.190 20 A CA 1.167 53.188 52.037 -0.027 0.000 0.617 20 A CB -0.328 18.668 19.000 -0.007 0.000 0.827 20 A HN 0.110 nan 8.150 nan 0.000 0.443 21 R N -0.959 119.482 120.500 -0.099 0.000 2.193 21 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 21 R C 1.843 178.022 176.300 -0.202 0.000 1.110 21 R CA 1.025 57.045 56.100 -0.134 0.000 0.988 21 R CB -0.491 29.717 30.300 -0.154 0.000 0.871 21 R HN 0.512 nan 8.270 nan 0.000 0.458 22 M N 0.264 119.701 119.600 -0.271 0.000 2.287 22 M HA -0.044 4.436 4.480 -0.000 0.000 0.266 22 M C 2.141 178.367 176.300 -0.122 0.000 1.079 22 M CA 1.241 56.390 55.300 -0.252 0.000 1.146 22 M CB -0.513 31.891 32.600 -0.327 0.000 1.374 22 M HN 0.114 nan 8.290 nan 0.000 0.435 23 R N -0.612 119.838 120.500 -0.083 0.000 2.083 23 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 23 R C 1.320 177.596 176.300 -0.040 0.000 1.137 23 R CA 1.372 57.444 56.100 -0.046 0.000 0.951 23 R CB -1.244 29.038 30.300 -0.030 0.000 0.851 23 R HN 0.196 nan 8.270 nan 0.000 0.434 24 T N 1.621 116.149 114.554 -0.043 0.000 2.889 24 T HA 0.189 4.539 4.350 -0.000 0.000 0.291 24 T C -1.629 173.050 174.700 -0.036 0.000 0.995 24 T CA -2.599 59.481 62.100 -0.032 0.000 1.092 24 T CB 1.474 70.327 68.868 -0.025 0.000 0.954 24 T HN -0.004 nan 8.240 nan 0.000 0.506 25 P HA -0.037 nan 4.420 nan 0.000 0.215 25 P C 1.571 178.856 177.300 -0.024 0.000 1.153 25 P CA 1.468 64.554 63.100 -0.024 0.000 0.853 25 P CB -0.353 31.338 31.700 -0.016 0.000 0.788 26 G N -0.045 108.744 108.800 -0.019 0.000 2.450 26 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 26 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 26 G C 1.851 176.740 174.900 -0.019 0.000 1.130 26 G CA 0.990 46.081 45.100 -0.014 0.000 0.760 26 G HN 0.419 nan 8.290 nan 0.000 0.557 27 G N 0.217 108.999 108.800 -0.030 0.000 2.396 27 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 27 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 27 G C 1.875 176.738 174.900 -0.062 0.000 1.166 27 G CA 0.507 45.583 45.100 -0.041 0.000 0.793 27 G HN 0.397 nan 8.290 nan 0.000 0.533 28 R N 0.246 120.704 120.500 -0.070 0.000 2.103 28 R HA -0.070 4.270 4.340 -0.000 0.000 0.242 28 R C 2.523 178.797 176.300 -0.044 0.000 1.142 28 R CA 1.228 57.283 56.100 -0.076 0.000 0.960 28 R CB -0.143 30.120 30.300 -0.061 0.000 0.858 28 R HN 0.130 nan 8.270 nan 0.000 0.439 29 K N 0.434 120.817 120.400 -0.028 0.000 2.097 29 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 29 K C 2.128 178.721 176.600 -0.010 0.000 1.049 29 K CA 0.788 57.067 56.287 -0.014 0.000 0.933 29 K CB -0.459 32.035 32.500 -0.010 0.000 0.717 29 K HN 0.057 nan 8.250 nan 0.000 0.442 30 V N 1.979 121.884 119.914 -0.014 0.000 2.220 30 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 30 V C 2.502 178.596 176.094 0.000 0.000 1.049 30 V CA 1.619 63.916 62.300 -0.005 0.000 1.003 30 V CB -0.479 31.342 31.823 -0.003 0.000 0.634 30 V HN 0.212 nan 8.190 nan 0.000 0.444 31 L N -0.219 120.996 121.223 -0.012 0.000 2.051 31 L HA -0.315 4.025 4.340 -0.000 0.000 0.214 31 L C 2.585 179.470 176.870 0.025 0.000 1.076 31 L CA 2.308 57.154 54.840 0.008 0.000 0.758 31 L CB -0.712 41.328 42.059 -0.033 0.000 0.890 31 L HN 0.376 nan 8.230 nan 0.000 0.433 32 K N 0.369 120.775 120.400 0.010 0.000 1.978 32 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 32 K C 2.290 178.903 176.600 0.021 0.000 1.049 32 K CA 1.653 57.951 56.287 0.018 0.000 0.939 32 K CB -0.073 32.432 32.500 0.008 0.000 0.721 32 K HN 0.206 nan 8.250 nan 0.000 0.441 33 R N 0.334 120.842 120.500 0.014 0.000 2.097 33 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 33 R C 2.520 178.833 176.300 0.022 0.000 1.135 33 R CA 2.047 58.156 56.100 0.014 0.000 0.934 33 R CB -0.562 29.743 30.300 0.007 0.000 0.846 33 R HN 0.301 nan 8.270 nan 0.000 0.431 34 R N 0.461 120.977 120.500 0.026 0.000 2.103 34 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 34 R C 2.425 178.756 176.300 0.052 0.000 1.142 34 R CA 1.344 57.466 56.100 0.037 0.000 0.960 34 R CB -0.448 29.879 30.300 0.045 0.000 0.858 34 R HN 0.291 nan 8.270 nan 0.000 0.439 35 R N 0.725 121.259 120.500 0.057 0.000 2.066 35 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 35 R C 2.446 178.778 176.300 0.053 0.000 1.131 35 R CA 1.241 57.380 56.100 0.064 0.000 0.955 35 R CB -0.137 30.201 30.300 0.064 0.000 0.851 35 R HN 0.267 nan 8.270 nan 0.000 0.432 36 Q N 0.660 120.484 119.800 0.040 0.000 2.226 36 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 36 Q C 1.710 177.730 176.000 0.032 0.000 0.975 36 Q CA 1.407 57.230 55.803 0.033 0.000 0.866 36 Q CB 0.117 28.869 28.738 0.024 0.000 0.915 36 Q HN 0.185 nan 8.270 nan 0.000 0.440 37 K N -1.152 119.267 120.400 0.033 0.000 2.296 37 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 37 K C 0.688 177.314 176.600 0.044 0.000 1.048 37 K CA 0.939 57.242 56.287 0.027 0.000 0.966 37 K CB 0.113 32.622 32.500 0.015 0.000 0.754 37 K HN 0.326 nan 8.250 nan 0.000 0.466 38 G N 1.658 110.499 108.800 0.068 0.000 2.140 38 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.211 38 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.211 38 G C -0.610 174.388 174.900 0.164 0.000 1.013 38 G CA -0.345 44.822 45.100 0.112 0.000 0.705 38 G HN 0.114 nan 8.290 nan 0.000 0.508 39 R N -0.833 119.741 120.500 0.124 0.000 2.570 39 R HA 0.149 4.489 4.340 -0.000 0.000 0.277 39 R C 1.147 177.620 176.300 0.289 0.000 1.039 39 R CA -0.388 55.792 56.100 0.134 0.000 1.065 39 R CB 0.237 30.585 30.300 0.080 0.000 0.964 39 R HN 0.332 nan 8.270 nan 0.000 0.428 40 W N 1.837 123.140 121.300 0.005 0.000 2.425 40 W HA -0.015 4.645 4.660 -0.000 0.000 0.277 40 W C 0.613 177.138 176.519 0.010 0.000 1.231 40 W CA 0.487 57.835 57.345 0.005 0.000 1.248 40 W CB -0.052 29.408 29.460 0.001 0.000 1.117 40 W HN 0.232 nan 8.180 nan 0.000 0.568 41 R N 0.553 121.197 120.500 0.240 0.000 2.422 41 R HA 0.237 4.577 4.340 -0.000 0.000 0.307 41 R C 0.900 177.270 176.300 0.117 0.000 1.004 41 R CA -0.309 55.881 56.100 0.149 0.000 0.882 41 R CB 1.025 31.399 30.300 0.123 0.000 1.164 41 R HN -0.067 nan 8.270 nan 0.000 0.489 42 L N 0.873 122.170 121.223 0.123 0.000 2.465 42 L HA 0.064 4.404 4.340 -0.000 0.000 0.224 42 L C 0.284 177.230 176.870 0.126 0.000 1.145 42 L CA 1.048 55.964 54.840 0.127 0.000 0.834 42 L CB 0.070 42.233 42.059 0.173 0.000 0.944 42 L HN 0.507 nan 8.230 nan 0.000 0.451 43 T N -0.245 114.385 114.554 0.127 0.000 2.933 43 T HA 0.317 4.667 4.350 -0.000 0.000 0.305 43 T C -2.536 172.219 174.700 0.093 0.000 1.092 43 T CA -0.938 61.236 62.100 0.124 0.000 1.008 43 T CB 2.375 71.354 68.868 0.184 0.000 1.102 43 T HN -0.143 nan 8.240 nan 0.000 0.469 44 P HA 0.165 nan 4.420 nan 0.000 0.258 44 P C -0.668 176.680 177.300 0.079 0.000 1.172 44 P CA -0.173 62.959 63.100 0.053 0.000 0.762 44 P CB 0.076 31.804 31.700 0.048 0.000 0.764 45 A N 3.968 126.827 122.820 0.066 0.000 2.492 45 A HA 0.422 4.742 4.320 -0.000 0.000 0.254 45 A C -0.008 177.621 177.584 0.075 0.000 1.091 45 A CA -0.021 52.057 52.037 0.069 0.000 0.768 45 A CB 0.056 19.093 19.000 0.062 0.000 1.028 45 A HN 0.435 nan 8.150 nan 0.000 0.498 46 V N 4.589 124.548 119.914 0.076 0.000 2.737 46 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 46 V C -0.398 175.734 176.094 0.063 0.000 1.163 46 V CA -0.714 61.634 62.300 0.081 0.000 0.925 46 V CB 1.887 33.773 31.823 0.105 0.000 1.037 46 V HN 1.097 nan 8.190 nan 0.000 0.433 47 R N 4.088 124.619 120.500 0.053 0.000 2.294 47 R HA 0.656 4.996 4.340 -0.000 0.000 0.319 47 R C 0.114 176.436 176.300 0.037 0.000 0.984 47 R CA -0.914 55.209 56.100 0.039 0.000 0.861 47 R CB 1.557 31.876 30.300 0.031 0.000 1.104 47 R HN 0.549 nan 8.270 nan 0.000 0.451 48 K N 1.251 121.670 120.400 0.032 0.000 2.443 48 K HA 0.190 4.510 4.320 -0.000 0.000 0.268 48 K C -0.114 176.499 176.600 0.023 0.000 0.971 48 K CA 0.487 56.790 56.287 0.027 0.000 0.902 48 K CB -0.036 32.477 32.500 0.021 0.000 0.950 48 K HN 0.975 nan 8.250 nan 0.000 0.525 49 R N 0.000 120.511 120.500 0.018 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