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 2vh6_1_B DATA FIRST_RESID -3 DATA SEQUENCE TRKLcSLDNG DcDQFcHEEQ NSVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLE 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 -3 T HA 0.000 nan 4.350 nan 0.000 0.228 -3 T C 0.000 174.696 174.700 -0.006 0.000 1.109 -3 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 -3 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 -2 R N 1.984 122.481 120.500 -0.006 0.000 2.457 -2 R HA 0.627 4.967 4.340 0.000 0.000 0.335 -2 R C 0.209 176.506 176.300 -0.006 0.000 1.003 -2 R CA 0.867 56.964 56.100 -0.006 0.000 1.003 -2 R CB -1.851 28.446 30.300 -0.005 0.000 0.950 -2 R HN 1.450 nan 8.270 nan 0.000 0.428 -1 K N 1.816 122.212 120.400 -0.008 0.000 2.352 -1 K HA 0.851 5.171 4.320 0.000 0.000 0.240 -1 K C 1.124 177.719 176.600 -0.008 0.000 1.017 -1 K CA -0.044 56.239 56.287 -0.007 0.000 0.851 -1 K CB 0.555 33.050 32.500 -0.007 0.000 1.261 -1 K HN 0.956 nan 8.250 nan 0.000 0.451 0 L N -1.135 120.085 121.223 -0.006 0.000 5.518 0 L HA -0.451 3.889 4.340 0.000 0.000 0.053 0 L C 2.151 179.019 176.870 -0.004 0.000 2.611 0 L CA 1.710 56.547 54.840 -0.005 0.000 1.669 0 L CB -1.870 40.184 42.059 -0.008 0.000 2.768 0 L HN 0.891 nan 8.230 nan 0.000 0.930 1 c N -0.276 118.319 118.600 -0.009 0.000 2.422 1 c HA -0.080 4.490 4.570 0.000 0.000 0.286 1 c C 2.633 176.720 174.090 -0.006 0.000 1.412 1 c CA 1.169 57.495 56.329 -0.005 0.000 1.786 1 c CB -1.051 41.452 42.510 -0.013 0.000 1.835 1 c HN 0.605 nan 8.230 nan 0.000 0.533 2 S N -0.112 115.581 115.700 -0.011 0.000 2.558 2 S HA 0.111 4.581 4.470 0.000 0.000 0.217 2 S C 0.359 174.956 174.600 -0.005 0.000 0.975 2 S CA 0.093 58.288 58.200 -0.009 0.000 0.912 2 S CB -0.117 63.076 63.200 -0.012 0.000 0.776 2 S HN 0.506 nan 8.310 nan 0.000 0.526 3 L N 2.894 124.114 121.223 -0.004 0.000 2.270 3 L HA 0.386 4.726 4.340 0.000 0.000 0.286 3 L C -0.303 176.566 176.870 -0.001 0.000 1.059 3 L CA 0.086 54.925 54.840 -0.003 0.000 0.839 3 L CB -0.147 41.910 42.059 -0.003 0.000 1.221 3 L HN -0.032 nan 8.230 nan 0.000 0.431 4 D N 3.443 123.842 120.400 -0.001 0.000 2.701 4 D HA -0.304 4.336 4.640 0.000 0.000 0.235 4 D C 0.737 177.037 176.300 -0.000 0.000 1.155 4 D CA 1.395 55.394 54.000 -0.001 0.000 0.649 4 D CB -0.940 39.858 40.800 -0.003 0.000 1.050 4 D HN 0.912 nan 8.370 nan 0.000 0.425 5 N N -0.999 117.702 118.700 0.003 0.000 2.708 5 N HA -0.229 4.511 4.740 0.000 0.000 0.251 5 N C 0.943 176.458 175.510 0.009 0.000 1.123 5 N CA 2.361 55.416 53.050 0.008 0.000 0.739 5 N CB -1.218 37.273 38.487 0.007 0.000 1.113 5 N HN 1.125 nan 8.380 nan 0.000 0.561 6 G N -0.303 108.501 108.800 0.006 0.000 2.168 6 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 6 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 6 G C 0.428 175.330 174.900 0.004 0.000 0.997 6 G CA 0.991 46.095 45.100 0.007 0.000 0.708 6 G HN 0.981 nan 8.290 nan 0.000 0.520 7 D N -2.808 117.592 120.400 -0.000 0.000 3.077 7 D HA -0.200 4.440 4.640 0.000 0.000 0.212 7 D C 0.847 177.141 176.300 -0.010 0.000 1.125 7 D CA 1.309 55.306 54.000 -0.005 0.000 0.970 7 D CB -1.709 39.089 40.800 -0.003 0.000 1.110 7 D HN 0.875 nan 8.370 nan 0.000 0.419 8 c N 0.105 118.699 118.600 -0.009 0.000 2.534 8 c HA 0.279 4.849 4.570 0.000 0.000 0.385 8 c C 1.902 175.963 174.090 -0.049 0.000 1.264 8 c CA -0.757 55.558 56.329 -0.023 0.000 2.342 8 c CB 1.013 43.519 42.510 -0.006 0.000 2.564 8 c HN 0.218 nan 8.230 nan 0.000 0.603 9 D N -0.363 119.988 120.400 -0.082 0.000 2.149 9 D HA -0.023 4.617 4.640 0.000 0.000 0.201 9 D C 1.507 177.706 176.300 -0.168 0.000 0.972 9 D CA 1.445 55.376 54.000 -0.115 0.000 0.835 9 D CB 0.324 41.037 40.800 -0.144 0.000 0.966 9 D HN 0.700 nan 8.370 nan 0.000 0.476 10 Q N -1.402 118.265 119.800 -0.222 0.000 3.047 10 Q HA 0.239 4.579 4.340 0.000 0.000 0.211 10 Q C -0.477 175.437 176.000 -0.143 0.000 1.151 10 Q CA -0.715 54.886 55.803 -0.337 0.000 0.364 10 Q CB 0.303 28.594 28.738 -0.744 0.000 5.593 10 Q HN -0.048 nan 8.270 nan 0.000 0.295 11 F N 1.179 121.105 119.950 -0.040 0.000 2.529 11 F HA 0.234 4.762 4.527 0.000 0.000 0.365 11 F C 0.225 176.035 175.800 0.017 0.000 1.102 11 F CA -1.114 56.883 58.000 -0.004 0.000 1.271 11 F CB 0.314 39.318 39.000 0.005 0.000 1.120 11 F HN 0.217 nan 8.300 nan 0.000 0.579 12 c N 5.280 124.016 118.600 0.225 0.000 2.396 12 c HA 0.533 5.103 4.570 0.000 0.000 0.321 12 c C -0.920 173.267 174.090 0.161 0.000 1.233 12 c CA -0.334 56.081 56.329 0.144 0.000 1.440 12 c CB 0.206 42.762 42.510 0.076 0.000 2.110 12 c HN 0.874 nan 8.230 nan 0.000 0.473 13 H N 3.184 122.283 119.070 0.049 0.000 2.667 13 H HA 0.358 4.914 4.556 -0.000 0.000 0.353 13 H C -0.884 174.456 175.328 0.020 0.000 1.072 13 H CA -0.195 55.870 56.048 0.028 0.000 1.214 13 H CB 1.818 31.596 29.762 0.026 0.000 1.600 13 H HN 0.736 nan 8.280 nan 0.000 0.527 14 E N 3.464 123.605 120.200 -0.098 0.000 2.152 14 E HA 0.172 4.522 4.350 0.000 0.000 0.285 14 E C -0.611 176.019 176.600 0.049 0.000 1.043 14 E CA -0.272 56.116 56.400 -0.021 0.000 0.839 14 E CB 1.295 30.957 29.700 -0.064 0.000 1.069 14 E HN 0.438 nan 8.360 nan 0.000 0.399 15 E N 2.957 123.208 120.200 0.085 0.000 2.191 15 E HA 0.107 4.457 4.350 0.000 0.000 0.263 15 E C -0.639 175.989 176.600 0.047 0.000 0.881 15 E CA -0.557 55.896 56.400 0.088 0.000 0.757 15 E CB 1.385 31.144 29.700 0.097 0.000 1.147 15 E HN 0.389 nan 8.360 nan 0.000 0.414 16 Q N 2.227 122.049 119.800 0.036 0.000 2.453 16 Q HA -0.312 4.028 4.340 0.000 0.000 0.294 16 Q C -0.344 175.666 176.000 0.016 0.000 1.295 16 Q CA 0.739 56.556 55.803 0.023 0.000 0.853 16 Q CB -1.549 27.202 28.738 0.021 0.000 1.193 16 Q HN 0.862 nan 8.270 nan 0.000 0.461 17 N N -1.077 117.630 118.700 0.012 0.000 2.741 17 N HA -0.184 4.556 4.740 0.000 0.000 0.250 17 N C -1.198 174.317 175.510 0.008 0.000 1.115 17 N CA 1.261 54.314 53.050 0.006 0.000 0.724 17 N CB -0.368 38.121 38.487 0.003 0.000 1.090 17 N HN 0.513 nan 8.380 nan 0.000 0.558 18 S N -1.425 114.284 115.700 0.014 0.000 2.549 18 S HA 0.640 5.110 4.470 0.000 0.000 0.280 18 S C -0.424 174.190 174.600 0.024 0.000 1.109 18 S CA -0.578 57.631 58.200 0.016 0.000 0.905 18 S CB 1.552 64.763 63.200 0.018 0.000 1.081 18 S HN 0.135 nan 8.310 nan 0.000 0.477 19 V N 3.628 123.556 119.914 0.022 0.000 2.572 19 V HA 0.344 4.465 4.120 0.000 0.000 0.291 19 V C -0.277 175.843 176.094 0.043 0.000 1.039 19 V CA -0.028 62.290 62.300 0.030 0.000 1.055 19 V CB 1.087 32.923 31.823 0.022 0.000 0.969 19 V HN 0.657 nan 8.190 nan 0.000 0.482 20 V N 4.865 124.820 119.914 0.068 0.000 2.483 20 V HA 0.355 4.475 4.120 0.000 0.000 0.297 20 V C -0.100 176.047 176.094 0.088 0.000 1.027 20 V CA -0.545 61.799 62.300 0.073 0.000 0.855 20 V CB 1.665 33.539 31.823 0.086 0.000 0.995 20 V HN 1.003 nan 8.190 nan 0.000 0.424 21 c N 3.857 122.494 118.600 0.062 0.000 2.364 21 c HA 0.919 5.489 4.570 0.000 0.000 0.356 21 c C 0.711 174.839 174.090 0.062 0.000 1.201 21 c CA -0.339 56.026 56.329 0.059 0.000 2.227 21 c CB 1.001 43.522 42.510 0.018 0.000 2.387 21 c HN 1.038 nan 8.230 nan 0.000 0.546 22 S N 0.267 116.012 115.700 0.075 0.000 2.656 22 S HA 0.819 5.289 4.470 0.000 0.000 0.273 22 S C -1.216 173.341 174.600 -0.072 0.000 1.168 22 S CA -0.638 57.609 58.200 0.078 0.000 0.817 22 S CB 0.806 64.112 63.200 0.178 0.000 1.146 22 S HN 0.822 nan 8.310 nan 0.000 0.475 23 c N 0.924 119.467 118.600 -0.095 0.000 2.889 23 c HA 0.955 5.525 4.570 0.000 0.000 0.307 23 c C 0.956 174.919 174.090 -0.212 0.000 1.251 23 c CA -0.423 55.677 56.329 -0.381 0.000 1.593 23 c CB 1.076 43.484 42.510 -0.169 0.000 2.104 23 c HN 1.251 nan 8.230 nan 0.000 0.476 24 A N 1.433 124.028 122.820 -0.374 0.000 2.386 24 A HA 0.438 4.758 4.320 0.000 0.000 0.246 24 A C 0.337 178.056 177.584 0.226 0.000 1.089 24 A CA -0.056 52.046 52.037 0.108 0.000 0.790 24 A CB 0.149 19.198 19.000 0.081 0.000 1.042 24 A HN 0.893 nan 8.150 nan 0.000 0.497 25 R N -0.082 120.552 120.500 0.224 0.000 2.585 25 R HA 0.313 4.653 4.340 0.000 0.000 0.275 25 R C 1.180 177.585 176.300 0.175 0.000 1.018 25 R CA 1.127 57.327 56.100 0.166 0.000 1.072 25 R CB -0.081 30.291 30.300 0.120 0.000 0.953 25 R HN 1.587 nan 8.270 nan 0.000 0.419 26 G N 1.114 109.974 108.800 0.100 0.000 2.175 26 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 26 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 26 G C -0.638 174.178 174.900 -0.140 0.000 0.982 26 G CA -0.286 44.804 45.100 -0.016 0.000 0.641 26 G HN 0.548 nan 8.290 nan 0.000 0.527 27 Y N 0.703 120.995 120.300 -0.013 0.000 2.524 27 Y HA 0.658 5.208 4.550 -0.000 0.000 0.344 27 Y C 0.667 176.552 175.900 -0.025 0.000 1.012 27 Y CA -0.081 58.000 58.100 -0.031 0.000 1.068 27 Y CB 2.252 40.674 38.460 -0.065 0.000 1.249 27 Y HN 0.266 nan 8.280 nan 0.000 0.468 28 T N 0.328 114.961 114.554 0.133 0.000 2.856 28 T HA 0.494 4.844 4.350 0.000 0.000 0.283 28 T C -0.986 173.752 174.700 0.064 0.000 1.008 28 T CA -0.863 61.282 62.100 0.075 0.000 0.997 28 T CB 1.591 70.481 68.868 0.037 0.000 0.992 28 T HN 0.440 nan 8.240 nan 0.000 0.454 29 L N 3.168 124.414 121.223 0.038 0.000 2.462 29 L HA 0.551 4.891 4.340 0.000 0.000 0.272 29 L C 0.796 177.676 176.870 0.017 0.000 1.166 29 L CA 0.166 55.017 54.840 0.018 0.000 0.880 29 L CB -0.517 41.550 42.059 0.014 0.000 1.142 29 L HN 1.020 nan 8.230 nan 0.000 0.473 30 A N 3.820 126.647 122.820 0.012 0.000 2.409 30 A HA 0.093 4.413 4.320 0.000 0.000 0.246 30 A C 1.014 178.602 177.584 0.007 0.000 1.099 30 A CA 0.143 52.186 52.037 0.010 0.000 0.789 30 A CB 0.008 19.011 19.000 0.007 0.000 1.053 30 A HN 0.846 nan 8.150 nan 0.000 0.503 31 D N 0.193 120.596 120.400 0.006 0.000 2.263 31 D HA -0.149 4.491 4.640 0.000 0.000 0.208 31 D C 1.378 177.681 176.300 0.004 0.000 0.971 31 D CA 1.657 55.660 54.000 0.005 0.000 0.867 31 D CB -0.259 40.544 40.800 0.004 0.000 0.929 31 D HN 0.724 nan 8.370 nan 0.000 0.492 32 N N 0.263 118.965 118.700 0.003 0.000 2.550 32 N HA -0.036 4.704 4.740 0.000 0.000 0.186 32 N C 1.399 176.910 175.510 0.003 0.000 1.110 32 N CA 1.067 54.118 53.050 0.002 0.000 0.912 32 N CB -0.493 37.994 38.487 0.000 0.000 0.968 32 N HN 0.123 nan 8.380 nan 0.000 0.448 33 G N -0.327 108.475 108.800 0.004 0.000 2.179 33 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 33 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 33 G C 0.648 175.550 174.900 0.002 0.000 1.010 33 G CA 0.963 46.067 45.100 0.006 0.000 0.736 33 G HN 0.559 nan 8.290 nan 0.000 0.513 34 K N -0.917 119.480 120.400 -0.005 0.000 2.585 34 K HA 0.537 4.857 4.320 0.000 0.000 0.198 34 K C 1.357 177.939 176.600 -0.031 0.000 1.403 34 K CA 0.345 56.623 56.287 -0.014 0.000 1.021 34 K CB 0.472 32.965 32.500 -0.011 0.000 1.558 34 K HN 0.574 nan 8.250 nan 0.000 0.524 35 A N 1.287 124.094 122.820 -0.023 0.000 2.371 35 A HA 0.343 4.663 4.320 0.000 0.000 0.257 35 A C -0.259 177.310 177.584 -0.026 0.000 1.089 35 A CA -0.196 51.824 52.037 -0.028 0.000 0.794 35 A CB 0.178 19.171 19.000 -0.011 0.000 1.029 35 A HN 0.404 nan 8.150 nan 0.000 0.488 36 c N 2.372 120.949 118.600 -0.039 0.000 2.281 36 c HA 0.580 5.150 4.570 0.000 0.000 0.325 36 c C 0.041 174.228 174.090 0.161 0.000 1.282 36 c CA -0.298 56.031 56.329 -0.001 0.000 1.640 36 c CB -0.872 41.501 42.510 -0.229 0.000 2.288 36 c HN 0.649 nan 8.230 nan 0.000 0.507 37 I N 5.611 126.294 120.570 0.189 0.000 2.378 37 I HA 0.322 4.492 4.170 0.000 0.000 0.291 37 I C -2.276 173.880 176.117 0.065 0.000 0.992 37 I CA -1.928 59.454 61.300 0.136 0.000 1.154 37 I CB 1.489 39.517 38.000 0.047 0.000 1.315 37 I HN 0.315 nan 8.210 nan 0.000 0.448 38 P HA 0.047 nan 4.420 nan 0.000 0.267 38 P C 0.864 178.031 177.300 -0.222 0.000 1.205 38 P CA -0.144 62.702 63.100 -0.422 0.000 0.765 38 P CB 0.590 32.044 31.700 -0.410 0.000 0.828 39 T N 0.254 114.681 114.554 -0.211 0.000 3.055 39 T HA 0.256 4.606 4.350 0.000 0.000 0.265 39 T C 0.876 175.516 174.700 -0.100 0.000 1.111 39 T CA 0.659 62.691 62.100 -0.113 0.000 1.118 39 T CB -0.293 68.530 68.868 -0.076 0.000 0.909 39 T HN 0.522 nan 8.240 nan 0.000 0.501 40 G N 1.187 109.909 108.800 -0.131 0.000 2.554 40 G HA2 0.579 4.539 3.960 0.000 0.000 0.306 40 G HA3 0.579 4.539 3.960 0.000 0.000 0.306 40 G C -3.166 171.662 174.900 -0.120 0.000 1.320 40 G CA -1.140 43.904 45.100 -0.094 0.000 0.800 40 G HN 0.104 nan 8.290 nan 0.000 0.481 41 P HA 0.332 nan 4.420 nan 0.000 0.276 41 P C -0.882 176.379 177.300 -0.065 0.000 1.261 41 P CA -0.124 62.879 63.100 -0.162 0.000 0.800 41 P CB 0.170 31.793 31.700 -0.129 0.000 1.066 42 Y N -2.707 117.560 120.300 -0.056 0.000 3.037 42 Y HA -0.170 4.380 4.550 0.000 0.000 0.204 42 Y C -1.294 174.567 175.900 -0.064 0.000 1.275 42 Y CA -0.281 57.793 58.100 -0.044 0.000 1.066 42 Y CB -2.761 35.683 38.460 -0.025 0.000 1.305 42 Y HN 0.376 nan 8.280 nan 0.000 0.499 43 P HA 0.180 nan 4.420 nan 0.000 0.269 43 P C 0.538 177.861 177.300 0.039 0.000 1.215 43 P CA -0.047 62.964 63.100 -0.148 0.000 0.780 43 P CB 0.696 32.120 31.700 -0.460 0.000 0.898 44 C N -0.412 118.956 119.300 0.114 0.000 2.703 44 C HA 0.546 5.006 4.460 0.000 0.000 0.411 44 C C 1.672 176.792 174.990 0.216 0.000 1.290 44 C CA 0.558 59.678 59.018 0.170 0.000 2.054 44 C CB -0.966 26.880 27.740 0.177 0.000 2.732 44 C HN 1.013 nan 8.230 nan 0.000 0.650 45 G N 1.647 110.532 108.800 0.141 0.000 2.184 45 G HA2 -0.180 3.780 3.960 0.000 0.000 0.264 45 G HA3 -0.180 3.780 3.960 0.000 0.000 0.264 45 G C -0.137 174.823 174.900 0.100 0.000 0.975 45 G CA 0.521 45.687 45.100 0.109 0.000 0.642 45 G HN 0.860 nan 8.290 nan 0.000 0.536 46 K N 0.967 121.435 120.400 0.113 0.000 2.206 46 K HA 0.430 4.750 4.320 0.000 0.000 0.264 46 K C 0.653 177.298 176.600 0.075 0.000 0.967 46 K CA -0.548 55.791 56.287 0.086 0.000 0.844 46 K CB 1.373 33.922 32.500 0.081 0.000 1.099 46 K HN 0.516 nan 8.250 nan 0.000 0.441 47 Q N 0.932 120.767 119.800 0.057 0.000 2.395 47 Q HA 0.034 4.374 4.340 0.000 0.000 0.271 47 Q C 0.216 176.253 176.000 0.062 0.000 1.026 47 Q CA 0.460 56.296 55.803 0.055 0.000 0.900 47 Q CB 0.306 29.067 28.738 0.039 0.000 1.266 47 Q HN 0.582 nan 8.270 nan 0.000 0.430 48 T N -0.801 113.804 114.554 0.085 0.000 2.889 48 T HA 0.408 4.758 4.350 0.000 0.000 0.291 48 T C 0.659 175.400 174.700 0.068 0.000 0.995 48 T CA -0.686 61.482 62.100 0.112 0.000 1.092 48 T CB 0.556 69.556 68.868 0.219 0.000 0.954 48 T HN 0.546 nan 8.240 nan 0.000 0.506 49 L N -0.154 121.092 121.223 0.039 0.000 2.672 49 L HA 0.465 4.805 4.340 0.000 0.000 0.236 49 L C 0.922 177.809 176.870 0.028 0.000 1.092 49 L CA -0.064 54.788 54.840 0.021 0.000 0.887 49 L CB 0.072 42.129 42.059 -0.005 0.000 1.168 49 L HN 0.605 nan 8.230 nan 0.000 0.502 50 E N 0.000 120.228 120.200 0.046 0.000 2.725 50 E HA 0.000 4.350 4.350 0.000 0.000 0.291 50 E CA 0.000 56.441 56.400 0.069 0.000 0.976 50 E CB 0.000 29.710 29.700 0.017 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440