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 2uwp_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 0.000 0.000 0.893 -2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 -2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 -1 K N 1.805 122.205 120.400 0.001 0.000 2.443 -1 K HA 0.975 5.295 4.320 -0.000 0.000 0.251 -1 K C 0.972 177.574 176.600 0.003 0.000 0.972 -1 K CA 0.036 56.324 56.287 0.002 0.000 0.833 -1 K CB 0.840 33.343 32.500 0.003 0.000 1.317 -1 K HN 1.683 nan 8.250 nan 0.000 0.441 0 L N -1.024 120.202 121.223 0.005 0.000 6.223 0 L HA -0.431 3.909 4.340 -0.000 0.000 0.053 0 L C 2.046 178.919 176.870 0.005 0.000 2.244 0 L CA 1.385 56.230 54.840 0.008 0.000 1.647 0 L CB -1.909 40.157 42.059 0.012 0.000 2.769 0 L HN 0.887 nan 8.230 nan 0.000 1.016 1 c N -0.183 118.420 118.600 0.005 0.000 2.419 1 c HA -0.090 4.480 4.570 -0.000 0.000 0.283 1 c C 2.658 176.744 174.090 -0.007 0.000 1.373 1 c CA 1.219 57.546 56.329 -0.003 0.000 1.781 1 c CB -1.091 41.412 42.510 -0.012 0.000 1.886 1 c HN 0.626 nan 8.230 nan 0.000 0.520 2 S N -0.124 115.573 115.700 -0.005 0.000 2.527 2 S HA 0.081 4.551 4.470 -0.000 0.000 0.222 2 S C 0.393 174.990 174.600 -0.004 0.000 0.985 2 S CA 0.206 58.403 58.200 -0.006 0.000 0.921 2 S CB -0.130 63.067 63.200 -0.005 0.000 0.772 2 S HN 0.493 nan 8.310 nan 0.000 0.529 3 L N 2.890 124.111 121.223 -0.003 0.000 2.272 3 L HA 0.384 4.724 4.340 -0.000 0.000 0.284 3 L C -0.286 176.582 176.870 -0.004 0.000 1.045 3 L CA 0.034 54.873 54.840 -0.002 0.000 0.842 3 L CB -0.131 41.927 42.059 -0.001 0.000 1.224 3 L HN -0.032 nan 8.230 nan 0.000 0.430 4 D N 3.483 123.880 120.400 -0.005 0.000 2.701 4 D HA -0.303 4.337 4.640 -0.000 0.000 0.235 4 D C 0.718 177.014 176.300 -0.008 0.000 1.155 4 D CA 1.402 55.398 54.000 -0.007 0.000 0.649 4 D CB -0.938 39.858 40.800 -0.006 0.000 1.050 4 D HN 0.908 nan 8.370 nan 0.000 0.425 5 N N -1.094 117.602 118.700 -0.008 0.000 2.741 5 N HA -0.215 4.524 4.740 -0.000 0.000 0.250 5 N C 0.922 176.429 175.510 -0.005 0.000 1.115 5 N CA 2.297 55.342 53.050 -0.008 0.000 0.724 5 N CB -1.281 37.199 38.487 -0.012 0.000 1.090 5 N HN 1.129 nan 8.380 nan 0.000 0.558 6 G N -0.197 108.602 108.800 -0.002 0.000 2.203 6 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 6 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 6 G C 0.466 175.366 174.900 0.001 0.000 1.012 6 G CA 1.060 46.162 45.100 0.003 0.000 0.749 6 G HN 0.959 nan 8.290 nan 0.000 0.512 7 D N -2.951 117.446 120.400 -0.005 0.000 3.028 7 D HA -0.202 4.438 4.640 -0.000 0.000 0.207 7 D C 0.899 177.190 176.300 -0.014 0.000 1.100 7 D CA 1.316 55.310 54.000 -0.009 0.000 0.995 7 D CB -1.716 39.081 40.800 -0.005 0.000 1.108 7 D HN 0.864 nan 8.370 nan 0.000 0.421 8 c N 0.318 118.909 118.600 -0.015 0.000 2.605 8 c HA 0.224 4.794 4.570 -0.000 0.000 0.404 8 c C 1.915 175.972 174.090 -0.055 0.000 1.284 8 c CA -0.720 55.592 56.329 -0.028 0.000 2.199 8 c CB 0.916 43.417 42.510 -0.015 0.000 2.647 8 c HN 0.217 nan 8.230 nan 0.000 0.604 9 D N -0.195 120.154 120.400 -0.084 0.000 2.149 9 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 9 D C 1.545 177.739 176.300 -0.177 0.000 0.972 9 D CA 1.475 55.403 54.000 -0.120 0.000 0.835 9 D CB 0.315 41.030 40.800 -0.142 0.000 0.966 9 D HN 0.715 nan 8.370 nan 0.000 0.476 10 Q N -1.406 118.257 119.800 -0.229 0.000 3.016 10 Q HA 0.244 4.584 4.340 -0.000 0.000 0.209 10 Q C -0.430 175.477 176.000 -0.154 0.000 1.139 10 Q CA -0.715 54.881 55.803 -0.344 0.000 0.342 10 Q CB 0.268 28.555 28.738 -0.751 0.000 5.522 10 Q HN -0.044 nan 8.270 nan 0.000 0.305 11 F N 1.067 120.979 119.950 -0.063 0.000 2.471 11 F HA 0.257 4.784 4.527 0.000 0.000 0.353 11 F C 0.195 175.963 175.800 -0.054 0.000 1.113 11 F CA -1.222 56.740 58.000 -0.064 0.000 1.262 11 F CB 0.425 39.416 39.000 -0.015 0.000 1.146 11 F HN 0.229 nan 8.300 nan 0.000 0.578 12 c N 5.026 123.673 118.600 0.079 0.000 2.396 12 c HA 0.568 5.138 4.570 -0.000 0.000 0.321 12 c C -0.668 173.351 174.090 -0.118 0.000 1.233 12 c CA -0.363 55.978 56.329 0.020 0.000 1.440 12 c CB -0.034 42.477 42.510 0.001 0.000 2.110 12 c HN 0.804 nan 8.230 nan 0.000 0.473 13 H N 2.663 121.763 119.070 0.050 0.000 2.679 13 H HA 0.415 4.971 4.556 -0.000 0.000 0.367 13 H C -0.834 174.506 175.328 0.020 0.000 1.162 13 H CA -0.367 55.697 56.048 0.027 0.000 1.181 13 H CB 2.033 31.809 29.762 0.024 0.000 1.693 13 H HN 0.662 nan 8.280 nan 0.000 0.538 14 E N 1.943 122.229 120.200 0.143 0.000 2.156 14 E HA 0.286 4.636 4.350 -0.000 0.000 0.279 14 E C -0.635 176.010 176.600 0.075 0.000 0.965 14 E CA -0.468 55.981 56.400 0.082 0.000 0.789 14 E CB 1.827 31.556 29.700 0.048 0.000 1.098 14 E HN 0.469 nan 8.360 nan 0.000 0.397 15 E N 2.373 122.605 120.200 0.053 0.000 2.272 15 E HA 0.137 4.487 4.350 -0.000 0.000 0.269 15 E C -0.823 175.790 176.600 0.022 0.000 0.877 15 E CA -0.774 55.645 56.400 0.031 0.000 0.755 15 E CB 1.775 31.487 29.700 0.020 0.000 1.192 15 E HN 0.379 nan 8.360 nan 0.000 0.422 16 Q N 2.466 122.275 119.800 0.015 0.000 2.388 16 Q HA -0.340 4.000 4.340 -0.000 0.000 0.346 16 Q C -0.250 175.758 176.000 0.013 0.000 1.319 16 Q CA 0.658 56.467 55.803 0.011 0.000 1.023 16 Q CB -1.370 27.373 28.738 0.008 0.000 1.247 16 Q HN 0.702 nan 8.270 nan 0.000 0.411 17 N N -0.577 118.132 118.700 0.015 0.000 2.721 17 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 17 N C -1.042 174.478 175.510 0.016 0.000 1.072 17 N CA 0.910 53.968 53.050 0.015 0.000 0.710 17 N CB -0.496 37.998 38.487 0.011 0.000 0.993 17 N HN 0.623 nan 8.380 nan 0.000 0.547 18 S N -2.276 113.437 115.700 0.021 0.000 2.579 18 S HA 0.564 5.034 4.470 -0.000 0.000 0.272 18 S C -0.267 174.353 174.600 0.033 0.000 1.141 18 S CA -0.822 57.391 58.200 0.022 0.000 0.843 18 S CB 2.574 65.786 63.200 0.019 0.000 1.122 18 S HN -0.007 nan 8.310 nan 0.000 0.468 19 V N 1.756 121.690 119.914 0.032 0.000 2.555 19 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 19 V C -0.421 175.704 176.094 0.052 0.000 1.044 19 V CA -0.234 62.092 62.300 0.042 0.000 1.026 19 V CB 1.102 32.943 31.823 0.030 0.000 0.981 19 V HN 0.745 nan 8.190 nan 0.000 0.480 20 V N 4.638 124.601 119.914 0.081 0.000 2.483 20 V HA 0.351 4.471 4.120 -0.000 0.000 0.297 20 V C -0.076 176.091 176.094 0.121 0.000 1.027 20 V CA -0.564 61.788 62.300 0.087 0.000 0.855 20 V CB 1.584 33.457 31.823 0.083 0.000 0.995 20 V HN 0.992 nan 8.190 nan 0.000 0.424 21 c N 3.853 122.505 118.600 0.087 0.000 2.398 21 c HA 0.908 5.478 4.570 -0.000 0.000 0.364 21 c C 0.793 174.949 174.090 0.109 0.000 1.219 21 c CA -0.252 56.130 56.329 0.088 0.000 2.312 21 c CB 1.015 43.544 42.510 0.032 0.000 2.428 21 c HN 1.059 nan 8.230 nan 0.000 0.564 22 S N 0.154 115.931 115.700 0.129 0.000 2.688 22 S HA 0.820 5.290 4.470 -0.000 0.000 0.275 22 S C -1.180 173.392 174.600 -0.047 0.000 1.175 22 S CA -0.644 57.634 58.200 0.131 0.000 0.818 22 S CB 0.741 64.102 63.200 0.268 0.000 1.157 22 S HN 0.825 nan 8.310 nan 0.000 0.482 23 c N 0.717 119.275 118.600 -0.069 0.000 3.080 23 c HA 0.965 5.535 4.570 -0.000 0.000 0.307 23 c C 0.925 174.893 174.090 -0.204 0.000 1.311 23 c CA -0.432 55.675 56.329 -0.370 0.000 1.533 23 c CB 1.058 43.473 42.510 -0.159 0.000 1.970 23 c HN 1.257 nan 8.230 nan 0.000 0.467 24 A N 1.014 123.605 122.820 -0.382 0.000 2.386 24 A HA 0.482 4.802 4.320 -0.000 0.000 0.246 24 A C 0.407 178.134 177.584 0.240 0.000 1.089 24 A CA -0.022 52.066 52.037 0.085 0.000 0.790 24 A CB 0.134 19.159 19.000 0.042 0.000 1.042 24 A HN 0.911 nan 8.150 nan 0.000 0.497 25 R N -0.116 120.528 120.500 0.239 0.000 2.585 25 R HA 0.324 4.664 4.340 -0.000 0.000 0.275 25 R C 1.189 177.593 176.300 0.173 0.000 1.018 25 R CA 1.493 57.700 56.100 0.177 0.000 1.072 25 R CB -0.152 30.229 30.300 0.135 0.000 0.953 25 R HN 1.717 nan 8.270 nan 0.000 0.419 26 G N 2.291 111.147 108.800 0.093 0.000 2.175 26 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 26 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 26 G C -0.807 173.984 174.900 -0.181 0.000 0.982 26 G CA 0.034 45.112 45.100 -0.036 0.000 0.641 26 G HN 0.574 nan 8.290 nan 0.000 0.527 27 Y N 0.513 120.807 120.300 -0.010 0.000 2.536 27 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 27 Y C 0.640 176.528 175.900 -0.020 0.000 1.000 27 Y CA -0.111 57.971 58.100 -0.029 0.000 1.051 27 Y CB 2.269 40.691 38.460 -0.064 0.000 1.259 27 Y HN 0.317 nan 8.280 nan 0.000 0.468 28 T N 0.130 114.763 114.554 0.133 0.000 2.829 28 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 28 T C -0.997 173.743 174.700 0.066 0.000 0.999 28 T CA -0.857 61.289 62.100 0.076 0.000 0.983 28 T CB 1.393 70.284 68.868 0.039 0.000 0.968 28 T HN 0.453 nan 8.240 nan 0.000 0.446 29 L N 3.253 124.503 121.223 0.045 0.000 2.455 29 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 29 L C 0.808 177.691 176.870 0.022 0.000 1.174 29 L CA 0.298 55.154 54.840 0.026 0.000 0.869 29 L CB -0.315 41.758 42.059 0.024 0.000 1.130 29 L HN 1.043 nan 8.230 nan 0.000 0.474 30 A N 3.635 126.465 122.820 0.016 0.000 2.366 30 A HA 0.143 4.463 4.320 -0.000 0.000 0.250 30 A C 1.030 178.619 177.584 0.010 0.000 1.099 30 A CA -0.020 52.024 52.037 0.012 0.000 0.794 30 A CB 0.016 19.021 19.000 0.008 0.000 1.056 30 A HN 0.852 nan 8.150 nan 0.000 0.499 31 D N 0.361 120.766 120.400 0.007 0.000 2.182 31 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 31 D C 1.326 177.629 176.300 0.006 0.000 0.986 31 D CA 1.844 55.847 54.000 0.006 0.000 0.847 31 D CB -0.240 40.563 40.800 0.005 0.000 0.942 31 D HN 0.724 nan 8.370 nan 0.000 0.467 32 N N 0.076 118.779 118.700 0.004 0.000 2.521 32 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 32 N C 1.354 176.867 175.510 0.005 0.000 1.146 32 N CA 0.997 54.049 53.050 0.003 0.000 0.893 32 N CB -0.428 38.060 38.487 0.001 0.000 0.975 32 N HN 0.130 nan 8.380 nan 0.000 0.451 33 G N -0.187 108.617 108.800 0.007 0.000 2.187 33 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.261 33 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.261 33 G C 0.715 175.619 174.900 0.007 0.000 1.000 33 G CA 1.080 46.187 45.100 0.010 0.000 0.718 33 G HN 0.566 nan 8.290 nan 0.000 0.519 34 K N -0.848 119.552 120.400 -0.001 0.000 2.485 34 K HA 0.547 4.867 4.320 -0.000 0.000 0.200 34 K C 1.390 177.974 176.600 -0.027 0.000 1.344 34 K CA 0.380 56.660 56.287 -0.011 0.000 0.948 34 K CB 0.509 33.004 32.500 -0.009 0.000 1.454 34 K HN 0.521 nan 8.250 nan 0.000 0.502 35 A N 1.199 124.006 122.820 -0.021 0.000 2.351 35 A HA 0.393 4.713 4.320 -0.000 0.000 0.257 35 A C -0.309 177.259 177.584 -0.026 0.000 1.087 35 A CA -0.277 51.743 52.037 -0.028 0.000 0.798 35 A CB 0.331 19.324 19.000 -0.012 0.000 1.033 35 A HN 0.382 nan 8.150 nan 0.000 0.488 36 c N 1.560 120.136 118.600 -0.039 0.000 2.322 36 c HA 0.605 5.175 4.570 -0.000 0.000 0.324 36 c C -0.052 174.128 174.090 0.150 0.000 1.284 36 c CA -0.313 56.016 56.329 -0.001 0.000 1.606 36 c CB -0.576 41.809 42.510 -0.208 0.000 2.251 36 c HN 0.639 nan 8.230 nan 0.000 0.502 37 I N 5.118 125.800 120.570 0.187 0.000 2.378 37 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 37 I C -2.292 173.873 176.117 0.080 0.000 0.992 37 I CA -1.960 59.421 61.300 0.134 0.000 1.154 37 I CB 1.635 39.664 38.000 0.048 0.000 1.315 37 I HN 0.309 nan 8.210 nan 0.000 0.448 38 P HA 0.020 nan 4.420 nan 0.000 0.268 38 P C 0.842 178.014 177.300 -0.214 0.000 1.204 38 P CA -0.053 62.812 63.100 -0.391 0.000 0.768 38 P CB 0.578 32.075 31.700 -0.338 0.000 0.842 39 T N 0.043 114.464 114.554 -0.221 0.000 3.043 39 T HA 0.292 4.642 4.350 -0.000 0.000 0.263 39 T C 0.853 175.491 174.700 -0.103 0.000 1.094 39 T CA 0.696 62.727 62.100 -0.115 0.000 1.127 39 T CB -0.283 68.536 68.868 -0.082 0.000 0.905 39 T HN 0.513 nan 8.240 nan 0.000 0.490 40 G N 0.989 109.708 108.800 -0.134 0.000 2.619 40 G HA2 0.593 4.553 3.960 -0.000 0.000 0.305 40 G HA3 0.593 4.553 3.960 -0.000 0.000 0.305 40 G C -3.190 171.636 174.900 -0.124 0.000 1.330 40 G CA -1.239 43.802 45.100 -0.098 0.000 0.789 40 G HN 0.096 nan 8.290 nan 0.000 0.487 41 P HA 0.395 nan 4.420 nan 0.000 0.274 41 P C -1.056 176.199 177.300 -0.076 0.000 1.237 41 P CA 0.014 63.014 63.100 -0.166 0.000 0.793 41 P CB 0.031 31.678 31.700 -0.088 0.000 0.977 42 Y N -1.668 118.600 120.300 -0.054 0.000 2.988 42 Y HA -0.171 4.379 4.550 0.000 0.000 0.193 42 Y C -1.381 174.481 175.900 -0.064 0.000 1.388 42 Y CA -0.429 57.645 58.100 -0.042 0.000 0.904 42 Y CB -2.563 35.882 38.460 -0.025 0.000 1.297 42 Y HN 0.376 nan 8.280 nan 0.000 0.432 43 P HA 0.244 nan 4.420 nan 0.000 0.272 43 P C 0.442 177.759 177.300 0.028 0.000 1.230 43 P CA -0.190 62.821 63.100 -0.149 0.000 0.788 43 P CB 0.750 32.180 31.700 -0.450 0.000 0.949 44 C N -0.654 118.699 119.300 0.089 0.000 2.679 44 C HA 0.540 5.000 4.460 -0.000 0.000 0.417 44 C C 1.622 176.742 174.990 0.216 0.000 1.302 44 C CA 0.520 59.637 59.018 0.166 0.000 1.973 44 C CB -1.055 26.791 27.740 0.177 0.000 2.715 44 C HN 1.014 nan 8.230 nan 0.000 0.628 45 G N 1.764 110.650 108.800 0.143 0.000 2.162 45 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 45 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 45 G C -0.160 174.802 174.900 0.104 0.000 0.976 45 G CA 0.482 45.649 45.100 0.112 0.000 0.655 45 G HN 0.865 nan 8.290 nan 0.000 0.533 46 K N 0.792 121.262 120.400 0.117 0.000 2.206 46 K HA 0.420 4.740 4.320 -0.000 0.000 0.264 46 K C 0.675 177.324 176.600 0.082 0.000 0.967 46 K CA -0.551 55.792 56.287 0.092 0.000 0.844 46 K CB 1.368 33.923 32.500 0.091 0.000 1.099 46 K HN 0.505 nan 8.250 nan 0.000 0.441 47 Q N 0.780 120.618 119.800 0.062 0.000 2.395 47 Q HA 0.046 4.386 4.340 -0.000 0.000 0.271 47 Q C 0.014 176.058 176.000 0.073 0.000 1.026 47 Q CA 0.408 56.247 55.803 0.060 0.000 0.900 47 Q CB 0.319 29.082 28.738 0.042 0.000 1.266 47 Q HN 0.533 nan 8.270 nan 0.000 0.430 48 T N 0.717 115.327 114.554 0.093 0.000 2.794 48 T HA 0.451 4.801 4.350 -0.000 0.000 0.304 48 T C -0.051 174.699 174.700 0.082 0.000 0.973 48 T CA -0.826 61.353 62.100 0.132 0.000 0.972 48 T CB -0.004 68.991 68.868 0.212 0.000 0.952 48 T HN 0.445 nan 8.240 nan 0.000 0.509 49 L N 0.000 121.254 121.223 0.052 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.858 54.840 0.031 0.000 0.813 49 L CB 0.000 42.079 42.059 0.033 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502