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 1fak_1_I DATA FIRST_RESID 1 DATA SEQUENCE APDFcLEPPY DGPcRALHLR YFYNAKAGLc QTFYYGGcLA KRNNFESAED DATA SEQUENCE cMRTc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.454 177.584 -0.217 0.000 1.274 1 A CA 0.000 51.889 52.037 -0.247 0.000 0.836 1 A CB 0.000 18.772 19.000 -0.379 0.000 0.831 2 P HA 0.380 nan 4.420 nan 0.000 0.273 2 P C 0.184 177.334 177.300 -0.249 0.000 1.250 2 P CA -0.298 62.672 63.100 -0.216 0.000 0.793 2 P CB 0.568 32.174 31.700 -0.157 0.000 1.011 3 D N -0.503 119.846 120.400 -0.084 0.000 2.092 3 D HA -0.146 4.494 4.640 0.000 0.000 0.193 3 D C 1.691 178.004 176.300 0.021 0.000 0.994 3 D CA 1.200 55.192 54.000 -0.013 0.000 0.828 3 D CB -0.577 40.248 40.800 0.042 0.000 0.963 3 D HN 0.493 nan 8.370 nan 0.000 0.450 4 F N 0.749 120.726 119.950 0.045 0.000 2.176 4 F HA -0.288 4.239 4.527 0.000 0.000 0.301 4 F C 2.258 178.120 175.800 0.103 0.000 1.071 4 F CA 0.574 58.603 58.000 0.050 0.000 1.289 4 F CB -1.535 37.484 39.000 0.032 0.000 1.028 4 F HN -0.007 nan 8.300 nan 0.000 0.494 5 c N 1.697 120.159 118.600 -0.231 0.000 2.409 5 c HA -0.114 4.456 4.570 0.000 0.000 0.284 5 c C 2.746 176.950 174.090 0.190 0.000 1.354 5 c CA 0.970 57.262 56.329 -0.062 0.000 1.787 5 c CB -1.690 40.654 42.510 -0.276 0.000 1.900 5 c HN 0.633 nan 8.230 nan 0.000 0.520 6 L N 0.196 121.493 121.223 0.123 0.000 2.446 6 L HA 0.098 4.438 4.340 0.000 0.000 0.219 6 L C 1.038 177.976 176.870 0.114 0.000 1.116 6 L CA 0.325 55.236 54.840 0.119 0.000 0.844 6 L CB -0.706 41.398 42.059 0.075 0.000 0.970 6 L HN 0.253 nan 8.230 nan 0.000 0.457 7 E N 3.387 123.667 120.200 0.133 0.000 2.376 7 E HA 0.108 4.458 4.350 0.000 0.000 0.266 7 E C -2.117 174.529 176.600 0.077 0.000 1.009 7 E CA -1.813 54.647 56.400 0.100 0.000 0.902 7 E CB 0.423 30.187 29.700 0.107 0.000 0.972 7 E HN -0.012 nan 8.360 nan 0.000 0.439 8 P HA 0.076 nan 4.420 nan 0.000 0.269 8 P C -2.485 174.680 177.300 -0.225 0.000 1.217 8 P CA -1.088 61.959 63.100 -0.088 0.000 0.783 8 P CB -0.298 31.366 31.700 -0.059 0.000 0.898 9 P HA 0.031 nan 4.420 nan 0.000 0.267 9 P C -1.079 175.998 177.300 -0.371 0.000 1.200 9 P CA 0.443 62.961 63.100 -0.972 0.000 0.772 9 P CB 0.088 30.593 31.700 -1.993 0.000 0.855 10 Y N 2.322 122.422 120.300 -0.333 0.000 2.376 10 Y HA 0.207 4.757 4.550 0.000 0.000 0.326 10 Y C 0.739 176.841 175.900 0.336 0.000 0.970 10 Y CA -0.606 57.499 58.100 0.009 0.000 1.248 10 Y CB 0.805 39.270 38.460 0.008 0.000 1.117 10 Y HN 0.307 nan 8.280 nan 0.000 0.476 11 D N 2.623 122.964 120.400 -0.098 0.000 2.271 11 D HA 0.277 4.917 4.640 0.000 0.000 0.206 11 D C 1.190 177.417 176.300 -0.121 0.000 0.967 11 D CA 1.073 55.160 54.000 0.144 0.000 0.867 11 D CB 0.054 40.967 40.800 0.188 0.000 0.960 11 D HN 0.863 nan 8.370 nan 0.000 0.509 12 G N 0.964 109.355 108.800 -0.682 0.000 2.782 12 G HA2 -0.172 3.788 3.960 0.000 0.000 0.228 12 G HA3 -0.172 3.788 3.960 0.000 0.000 0.228 12 G C -1.829 172.942 174.900 -0.215 0.000 1.372 12 G CA -0.142 44.684 45.100 -0.458 0.000 0.862 12 G HN 0.212 nan 8.290 nan 0.000 0.547 13 P HA 0.199 nan 4.420 nan 0.000 0.245 13 P C 0.855 178.111 177.300 -0.073 0.000 1.203 13 P CA 0.535 63.597 63.100 -0.064 0.000 0.792 13 P CB 0.068 31.762 31.700 -0.010 0.000 0.997 14 c N 1.108 119.647 118.600 -0.103 0.000 2.652 14 c HA 0.244 4.814 4.570 0.000 0.000 0.412 14 c C 1.606 175.622 174.090 -0.123 0.000 1.294 14 c CA -0.272 55.989 56.329 -0.114 0.000 2.127 14 c CB -0.540 41.889 42.510 -0.134 0.000 2.691 14 c HN 0.226 nan 8.230 nan 0.000 0.615 15 R N 1.054 121.494 120.500 -0.100 0.000 2.791 15 R HA 0.408 4.748 4.340 0.000 0.000 0.357 15 R C 0.108 176.336 176.300 -0.119 0.000 1.173 15 R CA -0.090 55.951 56.100 -0.099 0.000 1.060 15 R CB 0.274 30.528 30.300 -0.076 0.000 1.406 15 R HN 0.806 nan 8.270 nan 0.000 0.580 16 A N 0.407 123.144 122.820 -0.138 0.000 2.281 16 A HA 0.580 4.900 4.320 0.000 0.000 0.329 16 A C -0.424 177.019 177.584 -0.236 0.000 1.122 16 A CA -0.578 51.335 52.037 -0.206 0.000 0.850 16 A CB 0.761 19.631 19.000 -0.218 0.000 1.207 16 A HN 0.312 nan 8.150 nan 0.000 0.495 17 L N 2.761 123.786 121.223 -0.330 0.000 2.371 17 L HA 0.275 4.615 4.340 0.000 0.000 0.262 17 L C -0.671 176.122 176.870 -0.127 0.000 1.054 17 L CA -0.235 54.455 54.840 -0.251 0.000 0.924 17 L CB 0.101 41.906 42.059 -0.422 0.000 1.295 17 L HN 0.653 nan 8.230 nan 0.000 0.441 18 H N 3.607 122.749 119.070 0.121 0.000 2.640 18 H HA 0.171 4.727 4.556 0.000 0.000 0.297 18 H C -0.253 175.150 175.328 0.124 0.000 1.073 18 H CA -0.707 55.421 56.048 0.134 0.000 1.305 18 H CB 2.287 32.129 29.762 0.132 0.000 1.404 18 H HN 0.342 nan 8.280 nan 0.000 0.459 19 L N 5.267 126.618 121.223 0.212 0.000 2.456 19 L HA 0.158 4.498 4.340 0.000 0.000 0.277 19 L C -0.169 176.656 176.870 -0.074 0.000 1.124 19 L CA 0.038 54.787 54.840 -0.151 0.000 0.880 19 L CB -0.110 41.929 42.059 -0.033 0.000 1.192 19 L HN 0.376 nan 8.230 nan 0.000 0.463 20 R N 3.608 123.951 120.500 -0.263 0.000 2.960 20 R HA 0.511 4.851 4.340 0.000 0.000 0.249 20 R C -1.350 175.080 176.300 0.216 0.000 1.192 20 R CA -0.830 55.312 56.100 0.069 0.000 1.035 20 R CB 1.114 31.416 30.300 0.004 0.000 1.234 20 R HN 0.476 nan 8.270 nan 0.000 0.493 21 Y N 0.221 120.790 120.300 0.449 0.000 2.487 21 Y HA 0.543 5.093 4.550 0.000 0.000 0.337 21 Y C 0.086 176.449 175.900 0.771 0.000 1.076 21 Y CA -0.916 57.489 58.100 0.509 0.000 1.115 21 Y CB 1.263 39.900 38.460 0.295 0.000 1.235 21 Y HN 0.479 nan 8.280 nan 0.000 0.468 22 F N 0.159 120.411 119.950 0.502 0.000 2.645 22 F HA 0.586 5.113 4.527 -0.000 0.000 0.310 22 F C -2.178 173.803 175.800 0.303 0.000 1.102 22 F CA -1.912 56.311 58.000 0.372 0.000 0.952 22 F CB 1.071 40.040 39.000 -0.051 0.000 1.326 22 F HN 0.368 nan 8.300 nan 0.000 0.456 23 Y N 2.727 123.089 120.300 0.104 0.000 2.341 23 Y HA 0.389 4.939 4.550 -0.000 0.000 0.340 23 Y C -0.511 175.352 175.900 -0.062 0.000 0.997 23 Y CA -0.812 57.230 58.100 -0.097 0.000 1.149 23 Y CB 0.981 39.435 38.460 -0.010 0.000 1.171 23 Y HN 0.866 nan 8.280 nan 0.000 0.494 24 N N 4.848 123.081 118.700 -0.778 0.000 2.469 24 N HA 0.355 5.095 4.740 0.000 0.000 0.239 24 N C 0.561 175.501 175.510 -0.950 0.000 1.053 24 N CA 0.268 52.974 53.050 -0.573 0.000 0.937 24 N CB 0.801 39.026 38.487 -0.436 0.000 1.163 24 N HN 0.912 nan 8.380 nan 0.000 0.509 25 A N 4.351 126.783 122.820 -0.646 0.000 1.858 25 A HA -0.142 4.178 4.320 0.000 0.000 0.216 25 A C 2.100 179.537 177.584 -0.244 0.000 1.190 25 A CA 1.101 52.886 52.037 -0.420 0.000 0.617 25 A CB -0.243 18.733 19.000 -0.040 0.000 0.827 25 A HN 0.639 nan 8.150 nan 0.000 0.443 26 K N -0.386 119.921 120.400 -0.155 0.000 2.127 26 K HA -0.255 4.065 4.320 0.000 0.000 0.212 26 K C 2.055 178.590 176.600 -0.108 0.000 1.050 26 K CA 1.783 58.016 56.287 -0.091 0.000 0.929 26 K CB -0.519 31.946 32.500 -0.058 0.000 0.715 26 K HN 0.521 nan 8.250 nan 0.000 0.457 27 A N -0.376 122.338 122.820 -0.177 0.000 2.095 27 A HA 0.218 4.538 4.320 0.000 0.000 0.212 27 A C 1.255 178.732 177.584 -0.179 0.000 1.162 27 A CA 0.985 52.924 52.037 -0.164 0.000 0.753 27 A CB -0.000 18.885 19.000 -0.191 0.000 0.840 27 A HN 0.378 nan 8.150 nan 0.000 0.468 28 G N -0.118 108.492 108.800 -0.318 0.000 2.338 28 G HA2 0.058 4.018 3.960 0.000 0.000 0.296 28 G HA3 0.058 4.018 3.960 0.000 0.000 0.296 28 G C -0.240 174.662 174.900 0.002 0.000 1.040 28 G CA 0.754 45.770 45.100 -0.140 0.000 1.004 28 G HN 1.736 nan 8.290 nan 0.000 0.509 29 L N -3.827 117.217 121.223 -0.300 0.000 2.724 29 L HA 0.756 5.096 4.340 0.000 0.000 0.258 29 L C -0.096 176.662 176.870 -0.187 0.000 0.967 29 L CA -2.220 52.603 54.840 -0.029 0.000 0.891 29 L CB 0.077 42.112 42.059 -0.040 0.000 1.456 29 L HN 0.185 nan 8.230 nan 0.000 0.416 30 c N 1.674 120.289 118.600 0.025 0.000 2.536 30 c HA 0.820 5.390 4.570 0.000 0.000 0.396 30 c C 0.255 174.242 174.090 -0.172 0.000 1.279 30 c CA -0.005 56.296 56.329 -0.047 0.000 2.148 30 c CB 0.576 43.130 42.510 0.074 0.000 2.584 30 c HN 0.884 nan 8.230 nan 0.000 0.579 31 Q N 0.990 120.543 119.800 -0.412 0.000 2.648 31 Q HA 0.644 4.984 4.340 0.000 0.000 0.300 31 Q C -1.020 174.773 176.000 -0.346 0.000 0.954 31 Q CA -0.742 54.831 55.803 -0.384 0.000 0.757 31 Q CB 1.410 29.919 28.738 -0.382 0.000 1.482 31 Q HN 0.678 nan 8.270 nan 0.000 0.437 32 T N -1.273 113.154 114.554 -0.212 0.000 2.943 32 T HA 0.816 5.166 4.350 0.000 0.000 0.284 32 T C -0.492 174.375 174.700 0.278 0.000 1.015 32 T CA -0.495 61.530 62.100 -0.125 0.000 1.042 32 T CB 0.807 69.337 68.868 -0.564 0.000 1.055 32 T HN 0.577 nan 8.240 nan 0.000 0.500 33 F N -1.145 118.739 119.950 -0.110 0.000 2.789 33 F HA 0.731 5.259 4.527 0.000 0.000 0.319 33 F C -2.463 173.108 175.800 -0.381 0.000 1.168 33 F CA -2.458 55.450 58.000 -0.153 0.000 0.934 33 F CB 0.774 39.730 39.000 -0.074 0.000 1.375 33 F HN 0.539 nan 8.300 nan 0.000 0.480 34 Y N 1.820 121.974 120.300 -0.245 0.000 2.342 34 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 34 Y C -0.708 174.960 175.900 -0.387 0.000 0.965 34 Y CA -0.832 57.088 58.100 -0.299 0.000 1.159 34 Y CB 0.912 39.301 38.460 -0.119 0.000 1.157 34 Y HN 0.637 nan 8.280 nan 0.000 0.486 35 Y N 1.908 121.910 120.300 -0.497 0.000 2.299 35 Y HA 0.460 5.010 4.550 0.000 0.000 0.326 35 Y C 1.175 177.088 175.900 0.022 0.000 1.164 35 Y CA -0.961 56.973 58.100 -0.277 0.000 1.234 35 Y CB 1.626 39.921 38.460 -0.275 0.000 1.219 35 Y HN 0.742 nan 8.280 nan 0.000 0.497 36 G N 2.038 110.591 108.800 -0.411 0.000 2.448 36 G HA2 0.225 4.185 3.960 0.000 0.000 0.218 36 G HA3 0.225 4.185 3.960 0.000 0.000 0.218 36 G C 0.920 175.556 174.900 -0.440 0.000 1.135 36 G CA 0.394 45.284 45.100 -0.350 0.000 0.784 36 G HN 1.733 nan 8.290 nan 0.000 0.543 37 G N -2.017 106.027 108.800 -1.261 0.000 2.164 37 G HA2 0.020 3.980 3.960 0.000 0.000 0.154 37 G HA3 0.020 3.980 3.960 0.000 0.000 0.154 37 G C 0.120 174.750 174.900 -0.449 0.000 1.014 37 G CA 0.108 44.700 45.100 -0.845 0.000 0.683 37 G HN 1.652 nan 8.290 nan 0.000 0.500 38 c N -2.119 116.263 118.600 -0.363 0.000 3.241 38 c HA 0.690 5.261 4.570 0.000 0.000 0.348 38 c C 0.497 174.738 174.090 0.252 0.000 1.180 38 c CA -0.498 55.867 56.329 0.060 0.000 1.273 38 c CB 0.685 43.197 42.510 0.004 0.000 1.620 38 c HN 1.625 nan 8.230 nan 0.000 0.510 39 L N -0.057 121.337 121.223 0.284 0.000 3.898 39 L HA -0.049 4.291 4.340 0.000 0.000 0.407 39 L C 1.126 178.256 176.870 0.433 0.000 1.207 39 L CA 1.453 56.478 54.840 0.308 0.000 0.931 39 L CB -2.292 39.946 42.059 0.298 0.000 2.014 39 L HN 1.586 nan 8.230 nan 0.000 0.858 40 A N -0.525 122.528 122.820 0.387 0.000 2.531 40 A HA 0.385 4.705 4.320 0.000 0.000 0.236 40 A C 0.906 178.488 177.584 -0.002 0.000 1.062 40 A CA 0.448 52.536 52.037 0.085 0.000 0.760 40 A CB 0.275 18.987 19.000 -0.479 0.000 0.995 40 A HN 0.324 nan 8.150 nan 0.000 0.501 41 K N 0.214 120.611 120.400 -0.004 0.000 2.209 41 K HA 0.352 4.673 4.320 0.000 0.000 0.238 41 K C 1.300 177.754 176.600 -0.244 0.000 1.028 41 K CA -0.833 55.365 56.287 -0.148 0.000 0.935 41 K CB 0.410 32.799 32.500 -0.185 0.000 1.162 41 K HN 0.583 nan 8.250 nan 0.000 0.485 42 R N 0.668 120.966 120.500 -0.337 0.000 2.148 42 R HA -0.059 4.281 4.340 0.000 0.000 0.227 42 R C 0.348 176.297 176.300 -0.586 0.000 1.103 42 R CA 0.772 56.458 56.100 -0.691 0.000 0.983 42 R CB -0.536 29.100 30.300 -1.108 0.000 0.874 42 R HN 0.460 nan 8.270 nan 0.000 0.451 43 N N 2.363 121.040 118.700 -0.038 0.000 3.050 43 N HA -0.053 4.687 4.740 0.000 0.000 0.289 43 N C -1.349 174.173 175.510 0.019 0.000 1.209 43 N CA 0.034 53.256 53.050 0.287 0.000 1.154 43 N CB -0.462 38.336 38.487 0.519 0.000 1.444 43 N HN 0.025 nan 8.380 nan 0.000 0.529 44 N N 2.430 120.824 118.700 -0.510 0.000 2.648 44 N HA 0.202 4.942 4.740 0.000 0.000 0.272 44 N C -2.038 173.176 175.510 -0.494 0.000 1.118 44 N CA -0.360 52.596 53.050 -0.157 0.000 0.973 44 N CB -0.006 38.458 38.487 -0.039 0.000 1.565 44 N HN -0.013 nan 8.380 nan 0.000 0.542 45 F N 0.943 121.067 119.950 0.290 0.000 2.593 45 F HA 0.469 4.996 4.527 -0.000 0.000 0.320 45 F C 1.654 177.595 175.800 0.235 0.000 1.060 45 F CA -0.925 57.198 58.000 0.206 0.000 0.940 45 F CB 1.389 40.497 39.000 0.181 0.000 1.268 45 F HN 0.362 nan 8.300 nan 0.000 0.475 46 E N 0.466 120.854 120.200 0.314 0.000 2.204 46 E HA 0.016 4.366 4.350 0.000 0.000 0.194 46 E C -0.203 176.452 176.600 0.092 0.000 0.989 46 E CA 0.931 57.449 56.400 0.197 0.000 0.824 46 E CB 0.210 29.979 29.700 0.114 0.000 0.756 46 E HN 0.552 nan 8.360 nan 0.000 0.477 47 S N -2.995 112.675 115.700 -0.050 0.000 2.567 47 S HA 0.627 5.097 4.470 0.000 0.000 0.270 47 S C 0.684 174.959 174.600 -0.540 0.000 1.152 47 S CA -0.553 57.325 58.200 -0.537 0.000 0.835 47 S CB 1.094 64.107 63.200 -0.311 0.000 1.115 47 S HN -0.020 nan 8.310 nan 0.000 0.459 48 A N 1.465 123.736 122.820 -0.914 0.000 1.884 48 A HA -0.192 4.128 4.320 0.000 0.000 0.219 48 A C 2.027 179.454 177.584 -0.263 0.000 1.197 48 A CA 2.698 54.478 52.037 -0.430 0.000 0.637 48 A CB -1.614 17.198 19.000 -0.314 0.000 0.827 48 A HN 1.174 nan 8.150 nan 0.000 0.450 49 E N 0.117 120.176 120.200 -0.235 0.000 2.065 49 E HA -0.273 4.077 4.350 0.000 0.000 0.201 49 E C 1.718 178.219 176.600 -0.165 0.000 1.016 49 E CA 2.077 58.381 56.400 -0.161 0.000 0.818 49 E CB -0.354 29.273 29.700 -0.123 0.000 0.749 49 E HN 0.575 nan 8.360 nan 0.000 0.453 50 D N -0.821 119.486 120.400 -0.156 0.000 2.323 50 D HA -0.077 4.563 4.640 0.000 0.000 0.209 50 D C 1.827 177.922 176.300 -0.342 0.000 0.973 50 D CA 0.804 54.731 54.000 -0.122 0.000 0.874 50 D CB -0.227 40.585 40.800 0.020 0.000 0.930 50 D HN 0.374 nan 8.370 nan 0.000 0.521 51 c N 0.173 118.400 118.600 -0.621 0.000 2.500 51 c HA -0.001 4.569 4.570 0.000 0.000 0.279 51 c C 2.512 176.192 174.090 -0.683 0.000 1.288 51 c CA 0.332 55.866 56.329 -1.325 0.000 1.710 51 c CB -0.853 41.218 42.510 -0.733 0.000 2.052 51 c HN 0.220 nan 8.230 nan 0.000 0.488 52 M N 0.805 120.173 119.600 -0.387 0.000 2.132 52 M HA -0.026 4.455 4.480 0.000 0.000 0.263 52 M C 2.333 178.482 176.300 -0.252 0.000 1.065 52 M CA 1.261 56.407 55.300 -0.256 0.000 1.122 52 M CB -1.529 30.976 32.600 -0.157 0.000 1.365 52 M HN 0.448 nan 8.290 nan 0.000 0.411 53 R N -0.639 119.726 120.500 -0.226 0.000 2.080 53 R HA -0.145 4.195 4.340 0.000 0.000 0.236 53 R C 1.828 178.027 176.300 -0.168 0.000 1.137 53 R CA 2.236 58.243 56.100 -0.155 0.000 0.943 53 R CB -0.493 29.744 30.300 -0.105 0.000 0.846 53 R HN 0.344 nan 8.270 nan 0.000 0.431 54 T N -0.186 114.242 114.554 -0.210 0.000 2.821 54 T HA -0.039 4.311 4.350 0.000 0.000 0.267 54 T C 1.075 175.608 174.700 -0.279 0.000 1.046 54 T CA 0.888 62.900 62.100 -0.146 0.000 1.139 54 T CB -0.005 68.930 68.868 0.112 0.000 0.871 54 T HN 0.284 nan 8.240 nan 0.000 0.454 55 c N 0.000 118.327 118.600 -0.455 0.000 2.653 55 c HA 0.000 4.570 4.570 0.000 0.000 0.325 55 c CA 0.000 55.921 56.329 -0.679 0.000 1.963 55 c CB 0.000 42.006 42.510 -0.840 0.000 2.134 55 c HN 0.000 nan 8.230 nan 0.000 0.568