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 2wb1_1_X DATA FIRST_RESID 6 DATA SEQUENCE CGKCWKTFTD EQLKVLPGVR CPYCGYKIIF MVRKPTIKIV KAI 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 175.023 174.990 0.056 0.000 1.270 6 C CA 0.000 59.047 59.018 0.048 0.000 1.963 6 C CB 0.000 27.761 27.740 0.036 0.000 2.134 7 G N 0.867 109.710 108.800 0.072 0.000 2.402 7 G HA2 0.451 4.411 3.960 0.000 0.000 0.301 7 G HA3 0.451 4.411 3.960 0.000 0.000 0.301 7 G C -1.829 173.130 174.900 0.098 0.000 1.615 7 G CA -0.420 44.729 45.100 0.080 0.000 0.889 7 G HN 0.078 nan 8.290 nan 0.000 0.647 8 K N -0.879 119.592 120.400 0.118 0.000 2.349 8 K HA 0.832 5.152 4.320 0.000 0.000 0.243 8 K C -1.035 175.554 176.600 -0.018 0.000 1.058 8 K CA -0.757 55.587 56.287 0.095 0.000 0.871 8 K CB 2.464 35.086 32.500 0.203 0.000 1.337 8 K HN 0.778 nan 8.250 nan 0.000 0.469 9 C N -0.028 119.181 119.300 -0.152 0.000 3.090 9 C HA 0.530 4.990 4.460 0.000 0.000 0.305 9 C C -1.266 173.529 174.990 -0.325 0.000 1.292 9 C CA -0.783 58.147 59.018 -0.147 0.000 1.482 9 C CB 0.633 28.366 27.740 -0.011 0.000 1.897 9 C HN 0.939 nan 8.230 nan 0.000 0.469 10 W N 4.795 125.947 121.300 -0.247 0.000 2.264 10 W HA 0.353 5.013 4.660 0.000 0.000 0.331 10 W C 1.261 177.628 176.519 -0.254 0.000 1.364 10 W CA 0.812 58.005 57.345 -0.253 0.000 1.253 10 W CB 0.360 29.760 29.460 -0.101 0.000 1.215 10 W HN 0.984 nan 8.180 nan 0.000 0.561 11 K N 0.886 120.753 120.400 -0.888 0.000 7.382 11 K HA -0.279 4.041 4.320 0.000 0.000 0.476 11 K C 0.605 177.109 176.600 -0.161 0.000 0.371 11 K CA 2.398 58.305 56.287 -0.633 0.000 1.942 11 K CB -2.011 29.876 32.500 -1.022 0.000 0.717 11 K HN 0.720 nan 8.250 nan 0.000 0.835 12 T N -0.175 114.280 114.554 -0.165 0.000 3.145 12 T HA 0.552 4.902 4.350 0.000 0.000 0.348 12 T C 0.294 175.007 174.700 0.022 0.000 1.299 12 T CA -0.559 61.544 62.100 0.004 0.000 1.037 12 T CB -0.733 68.148 68.868 0.022 0.000 1.122 12 T HN 0.056 nan 8.240 nan 0.000 0.600 13 F N 2.901 122.853 119.950 0.004 0.000 2.677 13 F HA 0.207 4.734 4.527 0.000 0.000 0.358 13 F C 1.034 176.860 175.800 0.042 0.000 1.266 13 F CA -0.382 57.645 58.000 0.044 0.000 1.262 13 F CB -0.813 38.209 39.000 0.036 0.000 1.684 13 F HN 0.436 nan 8.300 nan 0.000 0.671 14 T N 0.234 114.870 114.554 0.137 0.000 2.749 14 T HA 0.224 4.574 4.350 0.000 0.000 0.287 14 T C -0.324 174.432 174.700 0.092 0.000 0.970 14 T CA -1.035 61.127 62.100 0.104 0.000 0.980 14 T CB 0.767 69.682 68.868 0.078 0.000 0.924 14 T HN 0.073 nan 8.240 nan 0.000 0.456 15 D N 3.391 123.843 120.400 0.086 0.000 2.425 15 D HA 0.261 4.901 4.640 0.000 0.000 0.247 15 D C 0.435 176.768 176.300 0.056 0.000 1.147 15 D CA -0.060 53.984 54.000 0.074 0.000 0.879 15 D CB 0.632 41.470 40.800 0.064 0.000 1.179 15 D HN 0.747 nan 8.370 nan 0.000 0.456 16 E N 0.467 120.699 120.200 0.052 0.000 2.278 16 E HA 0.330 4.680 4.350 0.000 0.000 0.272 16 E C -0.754 175.868 176.600 0.036 0.000 0.890 16 E CA -1.223 55.202 56.400 0.042 0.000 0.770 16 E CB 1.359 31.084 29.700 0.043 0.000 1.212 16 E HN 0.003 nan 8.360 nan 0.000 0.415 17 Q N 2.361 122.179 119.800 0.029 0.000 2.524 17 Q HA 0.067 4.407 4.340 0.000 0.000 0.246 17 Q C 0.343 176.356 176.000 0.022 0.000 1.063 17 Q CA 0.224 56.042 55.803 0.025 0.000 0.945 17 Q CB 0.754 29.504 28.738 0.021 0.000 1.292 17 Q HN 0.878 nan 8.270 nan 0.000 0.518 18 L N 1.296 122.531 121.223 0.020 0.000 2.661 18 L HA -0.121 4.219 4.340 0.000 0.000 0.236 18 L C 0.399 177.277 176.870 0.013 0.000 1.176 18 L CA 0.773 55.622 54.840 0.016 0.000 0.836 18 L CB -0.365 41.703 42.059 0.015 0.000 0.960 18 L HN 0.282 nan 8.230 nan 0.000 0.455 19 K N 1.554 121.963 120.400 0.015 0.000 2.183 19 K HA 0.298 4.618 4.320 0.000 0.000 0.272 19 K C -0.615 175.994 176.600 0.014 0.000 1.113 19 K CA -0.069 56.226 56.287 0.014 0.000 0.949 19 K CB 0.491 33.000 32.500 0.014 0.000 1.365 19 K HN -0.051 nan 8.250 nan 0.000 0.420 20 V N 1.261 121.181 119.914 0.010 0.000 2.588 20 V HA 0.669 4.789 4.120 0.000 0.000 0.304 20 V C -0.647 175.450 176.094 0.006 0.000 1.042 20 V CA -1.056 61.249 62.300 0.008 0.000 0.877 20 V CB 2.462 34.288 31.823 0.004 0.000 0.996 20 V HN 0.422 nan 8.190 nan 0.000 0.425 21 L N 6.493 127.719 121.223 0.006 0.000 2.641 21 L HA 0.659 4.999 4.340 0.000 0.000 0.261 21 L C -2.217 174.656 176.870 0.004 0.000 0.926 21 L CA -0.704 54.139 54.840 0.004 0.000 0.917 21 L CB 2.717 44.780 42.059 0.006 0.000 1.361 21 L HN 0.775 nan 8.230 nan 0.000 0.417 22 P HA 0.320 nan 4.420 nan 0.000 0.259 22 P C 0.389 177.684 177.300 -0.008 0.000 1.233 22 P CA 0.291 63.389 63.100 -0.003 0.000 0.827 22 P CB 1.186 32.884 31.700 -0.004 0.000 1.154 23 G N -0.172 108.622 108.800 -0.011 0.000 3.122 23 G HA2 0.411 4.371 3.960 0.000 0.000 0.180 23 G HA3 0.411 4.371 3.960 0.000 0.000 0.180 23 G C -1.143 173.743 174.900 -0.023 0.000 1.279 23 G CA -0.288 44.801 45.100 -0.019 0.000 0.987 23 G HN -0.026 nan 8.290 nan 0.000 0.589 24 V N 1.347 121.240 119.914 -0.035 0.000 2.205 24 V HA 0.580 4.700 4.120 0.000 0.000 0.263 24 V C -0.066 175.991 176.094 -0.061 0.000 1.138 24 V CA -0.463 61.810 62.300 -0.044 0.000 1.059 24 V CB -1.055 30.737 31.823 -0.052 0.000 1.232 24 V HN 0.594 nan 8.190 nan 0.000 0.469 25 R N 2.820 123.293 120.500 -0.044 0.000 2.885 25 R HA 0.542 4.882 4.340 0.000 0.000 0.260 25 R C -1.187 175.103 176.300 -0.016 0.000 1.107 25 R CA -0.660 55.413 56.100 -0.045 0.000 0.978 25 R CB 1.615 31.895 30.300 -0.033 0.000 1.227 25 R HN 0.454 nan 8.270 nan 0.000 0.473 26 C N 2.363 121.668 119.300 0.007 0.000 2.285 26 C HA 0.482 4.942 4.460 0.000 0.000 0.335 26 C C -2.279 172.746 174.990 0.059 0.000 1.267 26 C CA -2.026 57.015 59.018 0.039 0.000 1.762 26 C CB 0.020 27.800 27.740 0.067 0.000 2.365 26 C HN 0.420 nan 8.230 nan 0.000 0.527 27 P HA 0.111 nan 4.420 nan 0.000 0.266 27 P C -0.658 176.750 177.300 0.181 0.000 1.215 27 P CA 0.736 63.895 63.100 0.098 0.000 0.763 27 P CB -0.223 31.526 31.700 0.081 0.000 0.806 28 Y N 1.724 122.038 120.300 0.022 0.000 2.994 28 Y HA -0.335 4.215 4.550 0.000 0.000 0.168 28 Y C 0.312 176.231 175.900 0.031 0.000 1.648 28 Y CA 0.298 58.412 58.100 0.023 0.000 0.924 28 Y CB -1.554 36.916 38.460 0.017 0.000 1.415 28 Y HN 0.502 nan 8.280 nan 0.000 0.391 29 C N -0.522 118.776 119.300 -0.004 0.000 3.284 29 C HA 0.503 4.963 4.460 0.000 0.000 0.460 29 C C 1.763 176.756 174.990 0.005 0.000 1.398 29 C CA 0.354 59.393 59.018 0.035 0.000 2.314 29 C CB 0.691 28.502 27.740 0.117 0.000 2.865 29 C HN 1.584 nan 8.230 nan 0.000 0.490 30 G N 0.158 108.971 108.800 0.021 0.000 2.182 30 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 30 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 30 G C -0.484 174.514 174.900 0.164 0.000 1.042 30 G CA 0.747 45.872 45.100 0.041 0.000 0.775 30 G HN 0.622 nan 8.290 nan 0.000 0.501 31 Y N -0.925 119.362 120.300 -0.022 0.000 2.553 31 Y HA 0.636 5.186 4.550 0.000 0.000 0.347 31 Y C 0.809 176.684 175.900 -0.042 0.000 1.019 31 Y CA -1.534 56.555 58.100 -0.018 0.000 1.032 31 Y CB 1.422 39.897 38.460 0.025 0.000 1.284 31 Y HN -0.093 nan 8.280 nan 0.000 0.466 32 K N 2.688 122.630 120.400 -0.763 0.000 2.370 32 K HA 0.273 4.593 4.320 0.000 0.000 0.194 32 K C -0.589 175.696 176.600 -0.525 0.000 1.070 32 K CA 0.237 56.211 56.287 -0.522 0.000 0.998 32 K CB 0.689 32.942 32.500 -0.412 0.000 0.911 32 K HN 0.416 nan 8.250 nan 0.000 0.533 33 I N 2.281 122.393 120.570 -0.763 0.000 2.322 33 I HA 0.181 4.351 4.170 0.000 0.000 0.292 33 I C -0.239 175.643 176.117 -0.393 0.000 1.060 33 I CA 0.014 61.022 61.300 -0.487 0.000 1.309 33 I CB 0.774 38.517 38.000 -0.428 0.000 1.415 33 I HN 0.011 nan 8.210 nan 0.000 0.492 34 I N 6.904 127.247 120.570 -0.378 0.000 2.478 34 I HA 0.464 4.634 4.170 0.000 0.000 0.287 34 I C -0.982 174.978 176.117 -0.263 0.000 1.042 34 I CA -0.472 60.654 61.300 -0.291 0.000 1.067 34 I CB 0.779 38.704 38.000 -0.125 0.000 1.233 34 I HN 0.261 nan 8.210 nan 0.000 0.431 35 F N 6.526 126.483 119.950 0.012 0.000 2.378 35 F HA 0.386 4.913 4.527 0.000 0.000 0.319 35 F C 0.551 176.366 175.800 0.026 0.000 1.155 35 F CA -0.637 57.377 58.000 0.024 0.000 1.157 35 F CB 1.111 40.136 39.000 0.043 0.000 1.252 35 F HN 0.364 nan 8.300 nan 0.000 0.550 36 M N 2.244 121.991 119.600 0.244 0.000 2.264 36 M HA 0.436 4.916 4.480 0.000 0.000 0.352 36 M C -0.988 175.391 176.300 0.132 0.000 1.173 36 M CA -0.569 54.816 55.300 0.142 0.000 1.075 36 M CB 1.468 34.126 32.600 0.097 0.000 1.621 36 M HN 0.453 nan 8.290 nan 0.000 0.457 37 V N 4.870 124.848 119.914 0.106 0.000 3.036 37 V HA 0.378 4.498 4.120 0.000 0.000 0.308 37 V C 0.157 176.287 176.094 0.060 0.000 1.070 37 V CA -0.590 61.765 62.300 0.092 0.000 1.056 37 V CB 1.590 33.469 31.823 0.094 0.000 1.084 37 V HN 0.910 nan 8.190 nan 0.000 0.471 38 R N 3.455 123.984 120.500 0.048 0.000 2.484 38 R HA 0.072 4.412 4.340 0.000 0.000 0.293 38 R C 0.206 176.523 176.300 0.028 0.000 1.023 38 R CA -0.114 56.004 56.100 0.031 0.000 1.037 38 R CB 0.143 30.456 30.300 0.022 0.000 0.951 38 R HN 0.707 nan 8.270 nan 0.000 0.418 39 K N 5.796 126.210 120.400 0.023 0.000 2.511 39 K HA -0.063 4.257 4.320 0.000 0.000 0.277 39 K C -1.398 175.212 176.600 0.017 0.000 1.025 39 K CA -0.723 55.576 56.287 0.020 0.000 1.112 39 K CB 0.642 33.151 32.500 0.016 0.000 0.859 39 K HN 0.487 nan 8.250 nan 0.000 0.485 40 P HA -0.047 nan 4.420 nan 0.000 0.242 40 P C -0.452 176.854 177.300 0.011 0.000 1.197 40 P CA 0.450 63.559 63.100 0.014 0.000 0.765 40 P CB 0.072 31.781 31.700 0.015 0.000 0.936 41 T N 1.123 115.683 114.554 0.010 0.000 2.913 41 T HA 0.245 4.595 4.350 0.000 0.000 0.297 41 T C 0.605 175.309 174.700 0.006 0.000 1.029 41 T CA -0.568 61.537 62.100 0.008 0.000 1.104 41 T CB 1.050 69.923 68.868 0.008 0.000 0.964 41 T HN -0.046 nan 8.240 nan 0.000 0.532 42 I N 2.700 123.273 120.570 0.005 0.000 2.662 42 I HA 0.063 4.233 4.170 0.000 0.000 0.285 42 I C 0.161 176.280 176.117 0.003 0.000 1.161 42 I CA 0.150 61.452 61.300 0.004 0.000 1.415 42 I CB 0.099 38.100 38.000 0.003 0.000 1.385 42 I HN 0.314 nan 8.210 nan 0.000 0.552 43 K N 8.065 128.466 120.400 0.003 0.000 2.182 43 K HA 0.459 4.779 4.320 0.000 0.000 0.262 43 K C -0.950 175.651 176.600 0.001 0.000 0.957 43 K CA -0.706 55.583 56.287 0.002 0.000 0.842 43 K CB 2.064 34.566 32.500 0.002 0.000 1.099 43 K HN 0.448 nan 8.250 nan 0.000 0.438 44 I N 2.648 123.218 120.570 0.001 0.000 2.330 44 I HA 0.164 4.334 4.170 0.000 0.000 0.286 44 I C -0.159 175.958 176.117 0.001 0.000 1.025 44 I CA -0.739 60.562 61.300 0.001 0.000 1.197 44 I CB 1.225 39.226 38.000 0.001 0.000 1.358 44 I HN 0.051 nan 8.210 nan 0.000 0.467 45 V N 5.989 125.903 119.914 -0.000 0.000 2.481 45 V HA 0.393 4.513 4.120 0.000 0.000 0.286 45 V C 0.339 176.433 176.094 -0.000 0.000 1.042 45 V CA -0.960 61.340 62.300 -0.000 0.000 0.928 45 V CB 1.479 33.301 31.823 -0.001 0.000 0.986 45 V HN 0.580 nan 8.190 nan 0.000 0.462 46 K N 2.532 122.932 120.400 -0.000 0.000 2.143 46 K HA 0.642 4.962 4.320 0.000 0.000 0.272 46 K C 0.159 176.758 176.600 -0.001 0.000 1.001 46 K CA -0.356 55.931 56.287 -0.000 0.000 0.915 46 K CB 1.403 33.903 32.500 -0.000 0.000 1.047 46 K HN 0.798 nan 8.250 nan 0.000 0.458 47 A N 4.611 127.430 122.820 -0.001 0.000 3.168 47 A HA 0.219 4.539 4.320 0.000 0.000 0.260 47 A C 0.082 177.665 177.584 -0.001 0.000 1.598 47 A CA -0.339 51.697 52.037 -0.001 0.000 1.285 47 A CB -0.881 18.119 19.000 -0.001 0.000 1.149 47 A HN 0.647 nan 8.150 nan 0.000 0.630 48 I N 0.000 120.570 120.570 -0.001 0.000 2.984 48 I HA 0.000 4.170 4.170 0.000 0.000 0.288 48 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 48 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 48 I HN 0.000 nan 8.210 nan 0.000 0.494