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 1lpk_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSLDNGDcDQ FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE 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 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 1 c C 0.000 174.098 174.090 0.013 0.000 1.270 1 c CA 0.000 56.336 56.329 0.011 0.000 1.963 1 c CB 0.000 42.525 42.510 0.025 0.000 2.134 2 S N 0.737 116.441 115.700 0.007 0.000 2.489 2 S HA 0.095 4.565 4.470 -0.000 0.000 0.228 2 S C 0.280 174.883 174.600 0.006 0.000 0.995 2 S CA 0.525 58.729 58.200 0.008 0.000 0.934 2 S CB 0.010 63.213 63.200 0.005 0.000 0.771 2 S HN 0.492 8.802 8.310 -0.000 0.000 0.522 3 L N 2.959 124.184 121.223 0.003 0.000 2.270 3 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 3 L C -0.337 176.535 176.870 0.003 0.000 1.059 3 L CA 0.125 54.966 54.840 0.002 0.000 0.839 3 L CB 0.001 42.060 42.059 -0.000 0.000 1.221 3 L HN -0.038 8.192 8.230 -0.000 0.000 0.431 4 D N 3.483 123.885 120.400 0.004 0.000 2.701 4 D HA -0.304 4.336 4.640 -0.000 0.000 0.235 4 D C 0.712 177.016 176.300 0.006 0.000 1.155 4 D CA 1.377 55.379 54.000 0.004 0.000 0.649 4 D CB -0.928 39.873 40.800 0.001 0.000 1.050 4 D HN 0.900 9.270 8.370 -0.000 0.000 0.425 5 N N -1.011 117.696 118.700 0.011 0.000 2.693 5 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 5 N C 0.904 176.424 175.510 0.017 0.000 1.119 5 N CA 2.340 55.401 53.050 0.018 0.000 0.717 5 N CB -1.210 37.287 38.487 0.018 0.000 1.071 5 N HN 1.063 9.443 8.380 -0.000 0.000 0.555 6 G N -0.294 108.512 108.800 0.010 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 0.475 175.378 174.900 0.004 0.000 1.012 6 G CA 1.013 46.117 45.100 0.007 0.000 0.749 6 G HN 0.921 9.211 8.290 -0.000 0.000 0.512 7 D N -2.977 117.424 120.400 0.002 0.000 3.028 7 D HA -0.207 4.433 4.640 -0.000 0.000 0.207 7 D C 0.993 177.290 176.300 -0.004 0.000 1.100 7 D CA 1.351 55.350 54.000 -0.002 0.000 0.995 7 D CB -1.705 39.094 40.800 -0.002 0.000 1.108 7 D HN 0.871 9.241 8.370 -0.000 0.000 0.421 8 c N 0.096 118.695 118.600 -0.001 0.000 2.657 8 c HA 0.198 4.768 4.570 -0.000 0.000 0.404 8 c C 1.973 176.045 174.090 -0.031 0.000 1.291 8 c CA -0.576 55.747 56.329 -0.009 0.000 2.218 8 c CB 0.829 43.345 42.510 0.010 0.000 2.687 8 c HN 0.245 8.475 8.230 -0.000 0.000 0.634 9 D N -0.515 119.849 120.400 -0.059 0.000 2.120 9 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 9 D C 1.650 177.865 176.300 -0.141 0.000 0.972 9 D CA 1.457 55.402 54.000 -0.092 0.000 0.837 9 D CB 0.285 41.020 40.800 -0.107 0.000 0.989 9 D HN 0.707 9.077 8.370 -0.000 0.000 0.469 10 Q N -1.216 118.467 119.800 -0.196 0.000 3.046 10 Q HA 0.227 4.567 4.340 -0.000 0.000 0.211 10 Q C -0.314 175.646 176.000 -0.066 0.000 1.153 10 Q CA -0.697 54.936 55.803 -0.284 0.000 0.326 10 Q CB 0.067 28.379 28.738 -0.711 0.000 5.660 10 Q HN -0.018 8.252 8.270 -0.000 0.000 0.312 11 F N 1.271 121.193 119.950 -0.047 0.000 2.578 11 F HA 0.165 4.691 4.527 -0.000 0.000 0.376 11 F C 0.278 176.082 175.800 0.008 0.000 1.085 11 F CA -1.148 56.841 58.000 -0.018 0.000 1.260 11 F CB 0.191 39.181 39.000 -0.016 0.000 1.095 11 F HN 0.230 8.530 8.300 -0.000 0.000 0.573 12 c N 4.343 123.076 118.600 0.221 0.000 2.498 12 c HA 0.729 5.298 4.570 -0.000 0.000 0.316 12 c C -0.979 173.222 174.090 0.185 0.000 1.209 12 c CA -0.297 56.122 56.329 0.150 0.000 1.518 12 c CB 0.508 43.073 42.510 0.092 0.000 2.147 12 c HN 0.897 9.127 8.230 -0.000 0.000 0.483 13 H N 2.137 121.233 119.070 0.043 0.000 2.865 13 H HA 0.435 4.991 4.556 -0.000 0.000 0.362 13 H C -0.956 174.383 175.328 0.018 0.000 1.114 13 H CA -0.290 55.772 56.048 0.023 0.000 1.208 13 H CB 1.414 31.188 29.762 0.019 0.000 1.727 13 H HN 0.720 9.000 8.280 -0.000 0.000 0.534 14 E N 3.254 123.097 120.200 -0.596 0.000 1.998 14 E HA 0.089 4.439 4.350 -0.000 0.000 0.257 14 E C -0.647 175.528 176.600 -0.708 0.000 1.038 14 E CA -0.576 55.552 56.400 -0.452 0.000 0.869 14 E CB 0.686 30.248 29.700 -0.229 0.000 1.135 14 E HN 0.294 8.654 8.360 -0.000 0.000 0.430 15 E N 3.481 123.356 120.200 -0.542 0.000 2.029 15 E HA -0.048 4.301 4.350 -0.000 0.000 0.276 15 E C -0.390 176.138 176.600 -0.121 0.000 1.163 15 E CA -0.034 56.199 56.400 -0.279 0.000 0.909 15 E CB -0.129 29.557 29.700 -0.024 0.000 1.046 15 E HN 0.232 8.592 8.360 -0.000 0.000 0.406 16 Q N 3.442 123.188 119.800 -0.090 0.000 2.460 16 Q HA -0.313 4.026 4.340 -0.000 0.000 0.311 16 Q C -0.519 175.448 176.000 -0.055 0.000 1.396 16 Q CA 0.901 56.678 55.803 -0.045 0.000 0.838 16 Q CB -1.527 27.202 28.738 -0.016 0.000 1.140 16 Q HN 0.944 9.214 8.270 -0.000 0.000 0.415 17 N N -0.429 118.224 118.700 -0.077 0.000 4.707 17 N HA -0.211 4.529 4.740 -0.000 0.000 0.346 17 N C -0.638 174.830 175.510 -0.070 0.000 1.724 17 N CA 1.504 54.515 53.050 -0.065 0.000 2.904 17 N CB -0.291 38.173 38.487 -0.038 0.000 0.410 17 N HN 0.885 9.265 8.380 -0.000 0.000 0.805 18 S N -0.679 114.984 115.700 -0.061 0.000 3.327 18 S HA -0.139 4.331 4.470 -0.000 0.000 0.844 18 S C -0.537 174.021 174.600 -0.069 0.000 1.110 18 S CA 0.084 58.254 58.200 -0.051 0.000 1.105 18 S CB -0.555 62.623 63.200 -0.036 0.000 0.752 18 S HN 0.878 9.188 8.310 -0.000 0.000 0.279 19 V N 3.962 123.850 119.914 -0.043 0.000 2.607 19 V HA 0.673 4.793 4.120 -0.000 0.000 0.289 19 V C 0.312 176.398 176.094 -0.014 0.000 1.053 19 V CA -0.125 62.154 62.300 -0.033 0.000 0.996 19 V CB 1.588 33.405 31.823 -0.011 0.000 0.995 19 V HN 0.838 9.028 8.190 -0.000 0.000 0.476 20 V N 3.516 123.435 119.914 0.008 0.000 2.488 20 V HA 0.313 4.432 4.120 -0.000 0.000 0.293 20 V C -0.263 175.881 176.094 0.084 0.000 1.027 20 V CA -0.540 61.788 62.300 0.046 0.000 0.862 20 V CB 1.483 33.348 31.823 0.069 0.000 1.008 20 V HN 1.010 9.200 8.190 -0.000 0.000 0.428 21 c N 3.547 122.186 118.600 0.065 0.000 2.382 21 c HA 0.935 5.505 4.570 -0.000 0.000 0.363 21 c C 0.841 174.981 174.090 0.082 0.000 1.213 21 c CA -0.334 56.039 56.329 0.072 0.000 2.363 21 c CB 1.023 43.551 42.510 0.030 0.000 2.397 21 c HN 1.010 9.240 8.230 -0.000 0.000 0.573 22 S N -0.261 115.499 115.700 0.099 0.000 2.705 22 S HA 0.835 5.305 4.470 -0.000 0.000 0.280 22 S C -1.162 173.409 174.600 -0.049 0.000 1.174 22 S CA -0.658 57.605 58.200 0.104 0.000 0.823 22 S CB 0.744 64.077 63.200 0.222 0.000 1.162 22 S HN 0.851 9.161 8.310 -0.000 0.000 0.487 23 c N 0.531 119.083 118.600 -0.080 0.000 3.080 23 c HA 0.969 5.539 4.570 -0.000 0.000 0.307 23 c C 0.872 174.794 174.090 -0.280 0.000 1.311 23 c CA -0.591 55.506 56.329 -0.387 0.000 1.533 23 c CB 1.045 43.452 42.510 -0.173 0.000 1.970 23 c HN 1.226 9.456 8.230 -0.000 0.000 0.467 24 A N 0.829 123.360 122.820 -0.481 0.000 2.346 24 A HA 0.549 4.869 4.320 -0.000 0.000 0.252 24 A C 0.248 177.937 177.584 0.176 0.000 1.089 24 A CA -0.134 51.902 52.037 -0.002 0.000 0.797 24 A CB 0.107 19.078 19.000 -0.050 0.000 1.047 24 A HN 0.884 9.034 8.150 -0.000 0.000 0.494 25 R N -0.507 120.113 120.500 0.199 0.000 2.538 25 R HA 0.319 4.659 4.340 -0.000 0.000 0.282 25 R C 1.285 177.694 176.300 0.182 0.000 1.009 25 R CA 1.733 57.930 56.100 0.162 0.000 1.063 25 R CB 0.005 30.379 30.300 0.123 0.000 0.945 25 R HN 1.567 9.837 8.270 -0.000 0.000 0.414 26 G N 1.576 110.443 108.800 0.111 0.000 2.176 26 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.232 26 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.232 26 G C -0.729 174.098 174.900 -0.122 0.000 0.986 26 G CA -0.353 44.749 45.100 0.004 0.000 0.643 26 G HN 0.532 8.822 8.290 -0.000 0.000 0.522 27 Y N 0.366 120.654 120.300 -0.020 0.000 2.499 27 Y HA 0.663 5.213 4.550 -0.001 0.000 0.347 27 Y C 0.513 176.395 175.900 -0.030 0.000 0.987 27 Y CA -0.105 57.971 58.100 -0.039 0.000 1.044 27 Y CB 2.401 40.814 38.460 -0.079 0.000 1.245 27 Y HN 0.365 8.645 8.280 -0.000 0.000 0.461 28 T N 0.999 115.622 114.554 0.115 0.000 2.841 28 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 28 T C -0.992 173.745 174.700 0.061 0.000 0.991 28 T CA -0.841 61.299 62.100 0.066 0.000 0.966 28 T CB 0.986 69.872 68.868 0.030 0.000 0.962 28 T HN 0.514 8.754 8.240 -0.000 0.000 0.438 29 L N 3.964 125.214 121.223 0.044 0.000 2.540 29 L HA 0.509 4.849 4.340 -0.000 0.000 0.276 29 L C 0.881 177.765 176.870 0.024 0.000 1.212 29 L CA 0.586 55.443 54.840 0.027 0.000 0.893 29 L CB -0.419 41.655 42.059 0.025 0.000 1.138 29 L HN 1.040 9.270 8.230 -0.000 0.000 0.491 30 A N 3.857 126.688 122.820 0.018 0.000 2.292 30 A HA 0.121 4.441 4.320 -0.000 0.000 0.265 30 A C 1.021 178.612 177.584 0.011 0.000 1.133 30 A CA 0.349 52.395 52.037 0.014 0.000 0.807 30 A CB -0.103 18.903 19.000 0.011 0.000 1.102 30 A HN 0.897 9.047 8.150 -0.000 0.000 0.502 31 D N -0.249 120.156 120.400 0.008 0.000 2.117 31 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 31 D C 1.599 177.903 176.300 0.006 0.000 0.987 31 D CA 2.070 56.074 54.000 0.007 0.000 0.829 31 D CB -0.153 40.649 40.800 0.004 0.000 0.961 31 D HN 0.700 9.070 8.370 -0.000 0.000 0.460 32 N N -0.024 118.679 118.700 0.005 0.000 2.585 32 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 32 N C 1.271 176.785 175.510 0.006 0.000 1.102 32 N CA 1.204 54.257 53.050 0.004 0.000 0.920 32 N CB -0.624 37.864 38.487 0.002 0.000 0.963 32 N HN 0.176 8.556 8.380 -0.000 0.000 0.447 33 G N -0.485 108.319 108.800 0.008 0.000 2.198 33 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 33 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 33 G C 0.543 175.448 174.900 0.008 0.000 1.025 33 G CA 0.922 46.029 45.100 0.011 0.000 0.769 33 G HN 0.564 8.854 8.290 -0.000 0.000 0.507 34 K N -0.905 119.496 120.400 0.003 0.000 2.757 34 K HA 0.554 4.874 4.320 -0.000 0.000 0.201 34 K C 1.483 178.074 176.600 -0.016 0.000 1.495 34 K CA 0.245 56.529 56.287 -0.004 0.000 1.090 34 K CB 0.235 32.732 32.500 -0.004 0.000 1.796 34 K HN 0.636 8.886 8.250 -0.000 0.000 0.523 35 A N 1.288 124.102 122.820 -0.010 0.000 2.425 35 A HA 0.290 4.609 4.320 -0.000 0.000 0.242 35 A C -0.207 177.374 177.584 -0.005 0.000 1.077 35 A CA 0.042 52.073 52.037 -0.011 0.000 0.781 35 A CB 0.090 19.090 19.000 0.001 0.000 1.020 35 A HN 0.451 8.601 8.150 -0.000 0.000 0.494 36 c N 2.496 121.097 118.600 0.001 0.000 2.345 36 c HA 0.562 5.132 4.570 -0.000 0.000 0.323 36 c C -0.260 173.935 174.090 0.176 0.000 1.276 36 c CA -0.623 55.739 56.329 0.054 0.000 1.543 36 c CB 0.120 42.581 42.510 -0.081 0.000 2.211 36 c HN 0.600 8.830 8.230 -0.000 0.000 0.493 37 I N 4.552 125.218 120.570 0.160 0.000 2.354 37 I HA 0.364 4.533 4.170 -0.000 0.000 0.292 37 I C -2.279 173.824 176.117 -0.024 0.000 0.989 37 I CA -2.881 58.468 61.300 0.081 0.000 1.188 37 I CB 1.080 39.092 38.000 0.020 0.000 1.342 37 I HN 0.245 8.455 8.210 -0.000 0.000 0.457 38 P HA 0.128 4.548 4.420 -0.000 0.000 0.268 38 P C 0.672 177.813 177.300 -0.265 0.000 1.205 38 P CA 0.156 62.970 63.100 -0.477 0.000 0.771 38 P CB 0.786 32.262 31.700 -0.375 0.000 0.858 39 T N 0.603 114.995 114.554 -0.269 0.000 3.081 39 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 39 T C 0.644 175.274 174.700 -0.115 0.000 1.100 39 T CA 0.629 62.645 62.100 -0.141 0.000 1.038 39 T CB -0.164 68.645 68.868 -0.097 0.000 0.962 39 T HN 0.633 8.873 8.240 -0.000 0.000 0.516 40 G N 0.682 109.395 108.800 -0.145 0.000 2.634 40 G HA2 0.451 4.411 3.960 -0.000 0.000 0.309 40 G HA3 0.451 4.411 3.960 -0.000 0.000 0.309 40 G C -2.220 172.596 174.900 -0.141 0.000 1.299 40 G CA -0.748 44.291 45.100 -0.103 0.000 0.798 40 G HN -0.175 8.115 8.290 -0.000 0.000 0.490 41 P HA 0.047 4.467 4.420 -0.000 0.000 0.217 41 P C -0.342 176.611 177.300 -0.579 0.000 1.150 41 P CA 1.180 64.091 63.100 -0.315 0.000 0.832 41 P CB 0.026 31.618 31.700 -0.180 0.000 0.787 42 Y N -0.227 120.039 120.300 -0.057 0.000 2.562 42 Y HA 0.293 4.843 4.550 -0.000 0.000 0.363 42 Y C -1.946 173.918 175.900 -0.060 0.000 0.991 42 Y CA -2.576 55.497 58.100 -0.045 0.000 1.121 42 Y CB -0.072 38.374 38.460 -0.023 0.000 1.159 42 Y HN 0.009 8.289 8.280 -0.000 0.000 0.651 43 P HA 0.064 4.484 4.420 -0.000 0.000 0.269 43 P C 0.248 177.592 177.300 0.073 0.000 1.209 43 P CA -0.240 62.787 63.100 -0.123 0.000 0.776 43 P CB 0.971 32.412 31.700 -0.431 0.000 0.876 44 C N -0.237 119.157 119.300 0.158 0.000 2.679 44 C HA 0.514 4.973 4.460 -0.000 0.000 0.417 44 C C 1.612 176.733 174.990 0.218 0.000 1.302 44 C CA 0.411 59.543 59.018 0.190 0.000 1.973 44 C CB -1.052 26.801 27.740 0.188 0.000 2.715 44 C HN 1.034 9.264 8.230 -0.000 0.000 0.628 45 G N 1.770 110.652 108.800 0.136 0.000 2.155 45 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.257 45 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.257 45 G C -0.162 174.798 174.900 0.101 0.000 0.983 45 G CA 0.500 45.661 45.100 0.102 0.000 0.676 45 G HN 0.871 9.162 8.290 -0.000 0.000 0.528 46 K N 0.705 121.175 120.400 0.115 0.000 2.274 46 K HA 0.386 4.706 4.320 -0.000 0.000 0.262 46 K C 0.558 177.207 176.600 0.082 0.000 0.961 46 K CA -0.499 55.844 56.287 0.093 0.000 0.833 46 K CB 1.364 33.917 32.500 0.089 0.000 1.102 46 K HN 0.493 8.743 8.250 -0.000 0.000 0.436 47 Q N 1.082 120.920 119.800 0.062 0.000 2.311 47 Q HA 0.043 4.383 4.340 -0.000 0.000 0.272 47 Q C 0.020 176.061 176.000 0.068 0.000 1.012 47 Q CA 0.196 56.034 55.803 0.058 0.000 0.891 47 Q CB 0.337 29.100 28.738 0.041 0.000 1.201 47 Q HN 0.514 8.784 8.270 -0.000 0.000 0.391 48 T N 0.682 115.290 114.554 0.090 0.000 2.754 48 T HA 0.156 4.506 4.350 -0.000 0.000 0.282 48 T C 0.828 175.574 174.700 0.076 0.000 0.923 48 T CA -0.360 61.812 62.100 0.120 0.000 1.164 48 T CB 0.105 69.083 68.868 0.185 0.000 0.873 48 T HN 0.431 8.671 8.240 -0.000 0.000 0.537 49 L N 1.784 123.036 121.223 0.048 0.000 2.179 49 L HA 0.245 4.584 4.340 -0.000 0.000 0.208 49 L C 1.225 178.115 176.870 0.032 0.000 1.096 49 L CA 0.728 55.584 54.840 0.026 0.000 0.779 49 L CB -0.690 41.370 42.059 0.003 0.000 0.922 49 L HN 0.891 9.121 8.230 -0.000 0.000 0.443 50 E N 0.000 120.228 120.200 0.047 0.000 0.000 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 50 E CA 0.000 56.438 56.400 0.063 0.000 0.000 50 E CB 0.000 29.708 29.700 0.014 0.000 0.000 50 E HN 0.000 8.360 8.360 -0.000 0.000 0.000