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 1nfx_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TLE 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.300 176.300 -0.001 0.000 0.893 -2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 -2 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 -1 K N 3.133 123.532 120.400 -0.001 0.000 2.375 -1 K HA 0.463 4.783 4.320 -0.000 0.000 0.249 -1 K C 0.010 176.611 176.600 0.001 0.000 0.942 -1 K CA -0.654 55.634 56.287 0.001 0.000 0.806 -1 K CB 0.978 33.479 32.500 0.001 0.000 1.227 -1 K HN 0.130 nan 8.250 nan 0.000 0.430 0 L N 0.935 122.160 121.223 0.004 0.000 6.223 0 L HA -0.415 3.925 4.340 -0.000 0.000 0.053 0 L C 1.691 178.564 176.870 0.006 0.000 2.244 0 L CA 1.651 56.495 54.840 0.007 0.000 1.647 0 L CB -2.094 39.970 42.059 0.009 0.000 2.769 0 L HN 0.993 nan 8.230 nan 0.000 1.016 1 c N -0.144 118.459 118.600 0.005 0.000 2.413 1 c HA -0.056 4.514 4.570 -0.000 0.000 0.292 1 c C 2.493 176.580 174.090 -0.004 0.000 1.435 1 c CA 1.154 57.484 56.329 0.002 0.000 1.791 1 c CB -1.141 41.365 42.510 -0.008 0.000 1.784 1 c HN 0.618 nan 8.230 nan 0.000 0.548 2 S N -0.507 115.190 115.700 -0.005 0.000 2.524 2 S HA 0.164 4.634 4.470 -0.000 0.000 0.216 2 S C 0.533 175.131 174.600 -0.003 0.000 0.987 2 S CA 0.149 58.346 58.200 -0.006 0.000 0.909 2 S CB 0.002 63.198 63.200 -0.007 0.000 0.781 2 S HN 0.585 nan 8.310 nan 0.000 0.521 3 L N 2.972 124.195 121.223 -0.001 0.000 2.287 3 L HA 0.238 4.578 4.340 -0.000 0.000 0.280 3 L C -0.555 176.315 176.870 0.001 0.000 1.055 3 L CA 0.110 54.950 54.840 0.000 0.000 0.863 3 L CB 0.184 42.243 42.059 0.001 0.000 1.245 3 L HN 0.076 nan 8.230 nan 0.000 0.432 4 D N 3.268 123.668 120.400 -0.000 0.000 2.686 4 D HA -0.281 4.359 4.640 -0.000 0.000 0.235 4 D C 0.867 177.167 176.300 0.001 0.000 1.160 4 D CA 1.301 55.300 54.000 -0.000 0.000 0.645 4 D CB -0.730 40.070 40.800 -0.001 0.000 1.039 4 D HN 0.907 nan 8.370 nan 0.000 0.423 5 N N -0.851 117.850 118.700 0.002 0.000 2.708 5 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 5 N C 0.974 176.490 175.510 0.010 0.000 1.123 5 N CA 2.421 55.475 53.050 0.006 0.000 0.739 5 N CB -1.225 37.266 38.487 0.006 0.000 1.113 5 N HN 1.162 nan 8.380 nan 0.000 0.561 6 G N -0.381 108.423 108.800 0.008 0.000 2.168 6 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 6 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 6 G C 0.441 175.347 174.900 0.009 0.000 0.997 6 G CA 0.995 46.102 45.100 0.011 0.000 0.708 6 G HN 0.958 nan 8.290 nan 0.000 0.520 7 D N -2.847 117.556 120.400 0.004 0.000 3.070 7 D HA -0.194 4.445 4.640 -0.000 0.000 0.210 7 D C 0.827 177.125 176.300 -0.004 0.000 1.103 7 D CA 1.278 55.278 54.000 -0.000 0.000 0.980 7 D CB -1.715 39.086 40.800 0.001 0.000 1.100 7 D HN 0.862 nan 8.370 nan 0.000 0.423 8 c N 0.153 118.752 118.600 -0.001 0.000 2.539 8 c HA 0.291 4.861 4.570 -0.000 0.000 0.392 8 c C 1.920 175.990 174.090 -0.032 0.000 1.269 8 c CA -0.738 55.585 56.329 -0.010 0.000 2.250 8 c CB 1.035 43.550 42.510 0.008 0.000 2.584 8 c HN 0.217 nan 8.230 nan 0.000 0.589 9 D N -0.294 120.069 120.400 -0.062 0.000 2.123 9 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 9 D C 1.521 177.740 176.300 -0.135 0.000 0.976 9 D CA 1.501 55.445 54.000 -0.093 0.000 0.831 9 D CB 0.314 41.045 40.800 -0.116 0.000 0.974 9 D HN 0.709 nan 8.370 nan 0.000 0.469 10 Q N -1.375 118.317 119.800 -0.180 0.000 3.065 10 Q HA 0.255 4.595 4.340 -0.000 0.000 0.208 10 Q C -0.437 175.541 176.000 -0.038 0.000 1.163 10 Q CA -0.778 54.878 55.803 -0.245 0.000 0.338 10 Q CB 0.221 28.574 28.738 -0.640 0.000 5.725 10 Q HN -0.050 nan 8.270 nan 0.000 0.301 11 F N 1.239 121.171 119.950 -0.030 0.000 2.607 11 F HA 0.133 4.660 4.527 0.000 0.000 0.374 11 F C 0.269 176.090 175.800 0.035 0.000 1.104 11 F CA -1.103 56.903 58.000 0.011 0.000 1.296 11 F CB 0.069 39.104 39.000 0.058 0.000 1.085 11 F HN 0.234 nan 8.300 nan 0.000 0.584 12 c N 4.261 122.989 118.600 0.213 0.000 2.441 12 c HA 0.674 5.244 4.570 -0.000 0.000 0.318 12 c C -0.669 173.458 174.090 0.061 0.000 1.222 12 c CA -0.437 55.966 56.329 0.124 0.000 1.474 12 c CB -0.019 42.524 42.510 0.056 0.000 2.125 12 c HN 0.854 nan 8.230 nan 0.000 0.479 13 H N 1.949 121.046 119.070 0.046 0.000 2.600 13 H HA 0.453 5.009 4.556 -0.000 0.000 0.357 13 H C -0.776 174.562 175.328 0.018 0.000 1.106 13 H CA -0.218 55.845 56.048 0.025 0.000 1.193 13 H CB 1.529 31.306 29.762 0.026 0.000 1.594 13 H HN 0.655 nan 8.280 nan 0.000 0.526 14 E N 2.265 122.527 120.200 0.105 0.000 2.109 14 E HA 0.230 4.580 4.350 -0.000 0.000 0.278 14 E C -0.723 175.923 176.600 0.077 0.000 0.954 14 E CA -0.422 56.019 56.400 0.068 0.000 0.779 14 E CB 1.343 31.059 29.700 0.028 0.000 1.093 14 E HN 0.470 nan 8.360 nan 0.000 0.401 15 E N 2.603 122.841 120.200 0.063 0.000 2.224 15 E HA 0.123 4.473 4.350 -0.000 0.000 0.265 15 E C -0.808 175.810 176.600 0.030 0.000 0.878 15 E CA -0.518 55.910 56.400 0.047 0.000 0.759 15 E CB 1.411 31.135 29.700 0.041 0.000 1.164 15 E HN 0.415 nan 8.360 nan 0.000 0.414 16 Q N 2.573 122.387 119.800 0.023 0.000 2.434 16 Q HA -0.329 4.011 4.340 -0.000 0.000 0.299 16 Q C -0.220 175.790 176.000 0.015 0.000 1.286 16 Q CA 0.634 56.446 55.803 0.016 0.000 0.872 16 Q CB -1.277 27.469 28.738 0.013 0.000 1.193 16 Q HN 0.745 nan 8.270 nan 0.000 0.466 17 N N -0.911 117.799 118.700 0.017 0.000 2.754 17 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 17 N C -1.313 174.206 175.510 0.016 0.000 1.093 17 N CA 1.216 54.275 53.050 0.014 0.000 0.699 17 N CB -0.576 37.917 38.487 0.010 0.000 1.016 17 N HN 0.430 nan 8.380 nan 0.000 0.552 18 S N -0.807 114.906 115.700 0.021 0.000 2.564 18 S HA 0.592 5.062 4.470 -0.000 0.000 0.274 18 S C -0.444 174.175 174.600 0.032 0.000 1.124 18 S CA -0.501 57.712 58.200 0.022 0.000 0.869 18 S CB 2.141 65.353 63.200 0.020 0.000 1.105 18 S HN 0.058 nan 8.310 nan 0.000 0.472 19 V N 3.284 123.216 119.914 0.031 0.000 2.461 19 V HA 0.543 4.663 4.120 -0.000 0.000 0.275 19 V C -0.140 175.983 176.094 0.047 0.000 1.047 19 V CA -0.346 61.978 62.300 0.041 0.000 0.955 19 V CB 1.316 33.158 31.823 0.031 0.000 0.988 19 V HN 0.623 nan 8.190 nan 0.000 0.471 20 V N 6.203 126.160 119.914 0.072 0.000 2.483 20 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 20 V C -0.198 175.954 176.094 0.097 0.000 1.027 20 V CA -0.311 62.030 62.300 0.070 0.000 0.855 20 V CB 1.452 33.311 31.823 0.060 0.000 0.995 20 V HN 1.070 nan 8.190 nan 0.000 0.424 21 c N 4.932 123.574 118.600 0.070 0.000 2.351 21 c HA 0.952 5.522 4.570 -0.000 0.000 0.359 21 c C 0.567 174.703 174.090 0.075 0.000 1.193 21 c CA -0.192 56.182 56.329 0.076 0.000 2.270 21 c CB 0.944 43.473 42.510 0.032 0.000 2.369 21 c HN 1.051 nan 8.230 nan 0.000 0.553 22 S N 0.004 115.759 115.700 0.091 0.000 2.643 22 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 22 S C -1.103 173.442 174.600 -0.091 0.000 1.166 22 S CA -0.630 57.617 58.200 0.079 0.000 0.815 22 S CB 0.671 63.991 63.200 0.201 0.000 1.139 22 S HN 0.857 nan 8.310 nan 0.000 0.472 23 c N 0.726 119.243 118.600 -0.137 0.000 3.044 23 c HA 0.989 5.559 4.570 -0.000 0.000 0.315 23 c C 0.903 174.796 174.090 -0.329 0.000 1.320 23 c CA -0.436 55.630 56.329 -0.438 0.000 1.582 23 c CB 0.984 43.356 42.510 -0.230 0.000 2.039 23 c HN 1.263 nan 8.230 nan 0.000 0.466 24 A N 0.637 123.186 122.820 -0.453 0.000 2.313 24 A HA 0.573 4.893 4.320 -0.000 0.000 0.261 24 A C 0.186 177.876 177.584 0.177 0.000 1.090 24 A CA -0.171 51.861 52.037 -0.009 0.000 0.807 24 A CB 0.120 19.102 19.000 -0.030 0.000 1.055 24 A HN 0.871 nan 8.150 nan 0.000 0.492 25 R N -0.380 120.238 120.500 0.197 0.000 2.585 25 R HA 0.337 4.677 4.340 -0.000 0.000 0.275 25 R C 1.263 177.669 176.300 0.175 0.000 1.018 25 R CA 1.751 57.946 56.100 0.158 0.000 1.072 25 R CB 0.099 30.471 30.300 0.121 0.000 0.953 25 R HN 1.549 nan 8.270 nan 0.000 0.419 26 G N 1.420 110.282 108.800 0.102 0.000 2.179 26 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 26 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 26 G C -0.748 174.056 174.900 -0.159 0.000 0.990 26 G CA -0.411 44.678 45.100 -0.018 0.000 0.646 26 G HN 0.531 nan 8.290 nan 0.000 0.517 27 Y N 0.198 120.485 120.300 -0.021 0.000 2.576 27 Y HA 0.692 5.242 4.550 -0.000 0.000 0.346 27 Y C 0.471 176.351 175.900 -0.034 0.000 1.018 27 Y CA -0.091 57.986 58.100 -0.040 0.000 1.050 27 Y CB 2.391 40.806 38.460 -0.076 0.000 1.280 27 Y HN 0.403 nan 8.280 nan 0.000 0.474 28 T N -0.197 114.440 114.554 0.138 0.000 2.916 28 T HA 0.496 4.846 4.350 -0.000 0.000 0.298 28 T C -1.267 173.467 174.700 0.056 0.000 1.031 28 T CA -0.840 61.302 62.100 0.070 0.000 0.993 28 T CB 1.377 70.265 68.868 0.034 0.000 1.045 28 T HN 0.452 nan 8.240 nan 0.000 0.454 29 L N 3.238 124.480 121.223 0.032 0.000 2.499 29 L HA 0.549 4.889 4.340 -0.000 0.000 0.273 29 L C 0.946 177.824 176.870 0.015 0.000 1.195 29 L CA 0.453 55.302 54.840 0.015 0.000 0.882 29 L CB -0.311 41.754 42.059 0.009 0.000 1.133 29 L HN 1.062 nan 8.230 nan 0.000 0.483 30 A N 3.399 126.226 122.820 0.011 0.000 2.346 30 A HA 0.067 4.387 4.320 -0.000 0.000 0.255 30 A C 1.121 178.709 177.584 0.006 0.000 1.113 30 A CA 0.348 52.390 52.037 0.009 0.000 0.798 30 A CB -0.105 18.899 19.000 0.007 0.000 1.073 30 A HN 0.917 nan 8.150 nan 0.000 0.502 31 D N -0.345 120.058 120.400 0.005 0.000 2.265 31 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 31 D C 0.971 177.273 176.300 0.003 0.000 0.977 31 D CA 1.687 55.689 54.000 0.004 0.000 0.871 31 D CB -0.128 40.674 40.800 0.002 0.000 0.925 31 D HN 0.603 nan 8.370 nan 0.000 0.485 32 N N -0.388 118.314 118.700 0.003 0.000 2.370 32 N HA 0.077 4.817 4.740 -0.000 0.000 0.198 32 N C 1.493 177.005 175.510 0.003 0.000 1.156 32 N CA 0.674 53.725 53.050 0.002 0.000 0.839 32 N CB -0.367 38.120 38.487 0.001 0.000 0.989 32 N HN 0.199 nan 8.380 nan 0.000 0.468 33 G N -0.026 108.776 108.800 0.004 0.000 2.244 33 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.274 33 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.274 33 G C 0.749 175.652 174.900 0.004 0.000 1.002 33 G CA 1.323 46.427 45.100 0.006 0.000 0.740 33 G HN 0.565 nan 8.290 nan 0.000 0.516 34 K N -0.651 119.748 120.400 -0.001 0.000 2.509 34 K HA 0.553 4.873 4.320 -0.000 0.000 0.205 34 K C 1.539 178.126 176.600 -0.022 0.000 1.336 34 K CA 0.272 56.554 56.287 -0.007 0.000 0.912 34 K CB 0.283 32.780 32.500 -0.005 0.000 1.568 34 K HN 0.490 nan 8.250 nan 0.000 0.475 35 A N 1.344 124.154 122.820 -0.016 0.000 2.425 35 A HA 0.247 4.567 4.320 -0.000 0.000 0.242 35 A C -0.209 177.363 177.584 -0.020 0.000 1.077 35 A CA -0.018 52.007 52.037 -0.020 0.000 0.781 35 A CB 0.095 19.091 19.000 -0.006 0.000 1.020 35 A HN 0.450 nan 8.150 nan 0.000 0.494 36 c N 2.736 121.321 118.600 -0.024 0.000 2.319 36 c HA 0.511 5.081 4.570 -0.000 0.000 0.323 36 c C -0.157 174.021 174.090 0.147 0.000 1.277 36 c CA -0.620 55.716 56.329 0.011 0.000 1.517 36 c CB -0.193 42.221 42.510 -0.160 0.000 2.206 36 c HN 0.591 nan 8.230 nan 0.000 0.486 37 I N 5.096 125.759 120.570 0.155 0.000 2.321 37 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 37 I C -2.230 173.922 176.117 0.059 0.000 0.998 37 I CA -2.555 58.811 61.300 0.109 0.000 1.227 37 I CB 1.069 39.091 38.000 0.036 0.000 1.368 37 I HN 0.255 nan 8.210 nan 0.000 0.466 38 P HA 0.085 nan 4.420 nan 0.000 0.264 38 P C 0.833 177.989 177.300 -0.240 0.000 1.193 38 P CA 0.255 63.099 63.100 -0.426 0.000 0.763 38 P CB 0.702 32.177 31.700 -0.376 0.000 0.810 39 T N 1.053 115.458 114.554 -0.249 0.000 2.985 39 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 39 T C 0.913 175.547 174.700 -0.111 0.000 1.076 39 T CA 1.436 63.458 62.100 -0.130 0.000 1.135 39 T CB -0.126 68.688 68.868 -0.090 0.000 0.890 39 T HN 0.644 nan 8.240 nan 0.000 0.480 40 G N 0.748 109.464 108.800 -0.141 0.000 2.815 40 G HA2 0.577 4.537 3.960 -0.000 0.000 0.305 40 G HA3 0.577 4.537 3.960 -0.000 0.000 0.305 40 G C -3.006 171.822 174.900 -0.120 0.000 1.277 40 G CA -0.913 44.128 45.100 -0.098 0.000 0.795 40 G HN -0.018 nan 8.290 nan 0.000 0.528 41 P HA 0.465 nan 4.420 nan 0.000 0.278 41 P C -1.286 175.989 177.300 -0.042 0.000 1.238 41 P CA -0.168 62.853 63.100 -0.132 0.000 0.794 41 P CB 0.201 31.872 31.700 -0.049 0.000 0.955 42 Y N -0.598 119.669 120.300 -0.055 0.000 3.018 42 Y HA -0.157 4.393 4.550 0.000 0.000 0.181 42 Y C -1.500 174.363 175.900 -0.061 0.000 1.542 42 Y CA -0.408 57.666 58.100 -0.043 0.000 0.975 42 Y CB -2.493 35.952 38.460 -0.025 0.000 1.379 42 Y HN 0.391 nan 8.280 nan 0.000 0.423 43 P HA 0.324 nan 4.420 nan 0.000 0.277 43 P C 0.452 177.781 177.300 0.048 0.000 1.240 43 P CA -0.260 62.761 63.100 -0.132 0.000 0.798 43 P CB 0.801 32.230 31.700 -0.452 0.000 0.979 44 C N -0.226 119.149 119.300 0.125 0.000 2.702 44 C HA 0.484 4.944 4.460 -0.000 0.000 0.411 44 C C 1.718 176.838 174.990 0.217 0.000 1.286 44 C CA 0.577 59.702 59.018 0.179 0.000 1.979 44 C CB -1.277 26.573 27.740 0.184 0.000 2.728 44 C HN 1.023 nan 8.230 nan 0.000 0.652 45 G N 1.435 110.320 108.800 0.141 0.000 2.189 45 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.267 45 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.267 45 G C -0.083 174.878 174.900 0.101 0.000 0.975 45 G CA 0.690 45.855 45.100 0.109 0.000 0.644 45 G HN 0.895 nan 8.290 nan 0.000 0.537 46 K N 0.668 121.137 120.400 0.115 0.000 2.182 46 K HA 0.427 4.747 4.320 -0.000 0.000 0.262 46 K C 0.578 177.227 176.600 0.081 0.000 0.957 46 K CA -0.516 55.825 56.287 0.090 0.000 0.842 46 K CB 1.391 33.941 32.500 0.082 0.000 1.099 46 K HN 0.477 nan 8.250 nan 0.000 0.438 47 Q N 0.867 120.704 119.800 0.062 0.000 2.373 47 Q HA 0.092 4.432 4.340 -0.000 0.000 0.255 47 Q C 0.055 176.098 176.000 0.071 0.000 0.980 47 Q CA 0.042 55.881 55.803 0.061 0.000 0.882 47 Q CB 0.612 29.376 28.738 0.043 0.000 1.249 47 Q HN 0.566 nan 8.270 nan 0.000 0.438 48 T N -0.453 114.159 114.554 0.098 0.000 2.794 48 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 48 T C 0.708 175.457 174.700 0.081 0.000 0.949 48 T CA -0.513 61.666 62.100 0.132 0.000 1.101 48 T CB 0.385 69.387 68.868 0.224 0.000 0.905 48 T HN 0.528 nan 8.240 nan 0.000 0.516 49 L N 1.474 122.728 121.223 0.051 0.000 2.590 49 L HA 0.367 4.707 4.340 -0.000 0.000 0.227 49 L C 1.022 177.913 176.870 0.035 0.000 1.099 49 L CA -0.094 54.763 54.840 0.029 0.000 0.872 49 L CB -0.303 41.758 42.059 0.002 0.000 1.088 49 L HN 0.915 nan 8.230 nan 0.000 0.479 50 E N 0.000 120.238 120.200 0.063 0.000 0.000 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 50 E CA 0.000 56.443 56.400 0.072 0.000 0.000 50 E CB 0.000 29.718 29.700 0.031 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000