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 1lp1_1_A DATA FIRST_RESID 4 DATA SEQUENCE KFNKELSVAG REIVTLPNLN DPQKKAFIFS LWDDPSQSAN LLAEAKKLND DATA SEQUENCE AQAPK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.521 176.600 -0.132 0.000 0.988 4 K CA 0.000 56.191 56.287 -0.159 0.000 0.838 4 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 5 F N 1.776 121.707 119.950 -0.032 0.000 2.667 5 F HA -0.043 4.484 4.527 -0.000 0.000 0.295 5 F C 1.486 177.272 175.800 -0.023 0.000 1.185 5 F CA 0.845 58.825 58.000 -0.035 0.000 1.479 5 F CB -0.794 38.167 39.000 -0.064 0.000 1.116 5 F HN 0.446 nan 8.300 nan 0.000 0.606 6 N N 0.573 119.345 118.700 0.121 0.000 2.080 6 N HA -0.188 4.551 4.740 -0.002 0.000 0.189 6 N C 2.042 177.608 175.510 0.093 0.000 1.036 6 N CA 1.279 54.386 53.050 0.095 0.000 0.846 6 N CB -0.132 38.390 38.487 0.059 0.000 1.015 6 N HN 0.203 nan 8.380 nan 0.000 0.423 7 K N 0.577 121.017 120.400 0.067 0.000 2.097 7 K HA -0.090 4.229 4.320 -0.002 0.000 0.205 7 K C 1.519 178.169 176.600 0.083 0.000 1.050 7 K CA 0.912 57.234 56.287 0.059 0.000 0.938 7 K CB 0.104 32.623 32.500 0.031 0.000 0.718 7 K HN 0.112 nan 8.250 nan 0.000 0.442 8 E N 1.062 121.333 120.200 0.117 0.000 2.049 8 E HA -0.213 4.136 4.350 -0.002 0.000 0.198 8 E C 2.060 178.743 176.600 0.138 0.000 1.007 8 E CA 1.265 57.762 56.400 0.161 0.000 0.809 8 E CB -0.225 29.675 29.700 0.334 0.000 0.749 8 E HN 0.368 nan 8.360 nan 0.000 0.450 9 L N 0.378 121.687 121.223 0.143 0.000 2.083 9 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 9 L C 2.729 179.673 176.870 0.123 0.000 1.083 9 L CA 1.039 55.957 54.840 0.129 0.000 0.752 9 L CB -0.463 41.686 42.059 0.150 0.000 0.899 9 L HN 0.101 nan 8.230 nan 0.000 0.433 10 S N -0.326 115.440 115.700 0.110 0.000 2.355 10 S HA -0.128 4.340 4.470 -0.002 0.000 0.222 10 S C 1.925 176.567 174.600 0.069 0.000 1.031 10 S CA 1.281 59.534 58.200 0.088 0.000 0.993 10 S CB -0.053 63.192 63.200 0.074 0.000 0.859 10 S HN 0.173 nan 8.310 nan 0.000 0.453 11 V N 2.062 122.014 119.914 0.064 0.000 2.379 11 V HA -0.025 4.094 4.120 -0.002 0.000 0.245 11 V C 2.839 178.961 176.094 0.047 0.000 1.044 11 V CA 1.592 63.921 62.300 0.049 0.000 1.036 11 V CB -1.291 30.558 31.823 0.044 0.000 0.664 11 V HN 0.589 nan 8.190 nan 0.000 0.453 12 A N 0.699 123.555 122.820 0.061 0.000 1.877 12 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 12 A C 2.428 180.045 177.584 0.054 0.000 1.186 12 A CA 1.953 54.023 52.037 0.055 0.000 0.620 12 A CB -1.308 17.735 19.000 0.071 0.000 0.822 12 A HN 0.503 nan 8.150 nan 0.000 0.443 13 G N -0.510 108.336 108.800 0.077 0.000 2.459 13 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 13 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 13 G C 1.715 176.649 174.900 0.055 0.000 1.183 13 G CA 0.904 46.054 45.100 0.083 0.000 0.776 13 G HN 0.383 nan 8.290 nan 0.000 0.552 14 R N 0.408 120.936 120.500 0.046 0.000 2.081 14 R HA -0.038 4.300 4.340 -0.002 0.000 0.235 14 R C 2.398 178.707 176.300 0.015 0.000 1.131 14 R CA 1.360 57.478 56.100 0.030 0.000 0.960 14 R CB -0.819 29.498 30.300 0.028 0.000 0.856 14 R HN 0.579 nan 8.270 nan 0.000 0.436 15 E N 0.317 120.523 120.200 0.010 0.000 2.077 15 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 15 E C 2.075 178.658 176.600 -0.029 0.000 0.989 15 E CA 1.004 57.398 56.400 -0.008 0.000 0.800 15 E CB -0.058 29.636 29.700 -0.010 0.000 0.746 15 E HN 0.234 nan 8.360 nan 0.000 0.452 16 I N 0.460 121.011 120.570 -0.031 0.000 2.179 16 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 16 I C 2.485 178.581 176.117 -0.035 0.000 1.088 16 I CA 1.140 62.401 61.300 -0.066 0.000 1.357 16 I CB -0.318 37.653 38.000 -0.049 0.000 1.051 16 I HN 0.167 nan 8.210 nan 0.000 0.409 17 V N -1.483 118.434 119.914 0.004 0.000 2.759 17 V HA -0.171 3.947 4.120 -0.002 0.000 0.256 17 V C 2.162 178.257 176.094 0.000 0.000 1.080 17 V CA 2.026 64.334 62.300 0.013 0.000 1.101 17 V CB -1.692 30.147 31.823 0.028 0.000 0.698 17 V HN 0.600 nan 8.190 nan 0.000 0.477 18 T N -1.910 112.640 114.554 -0.007 0.000 3.129 18 T HA 0.326 4.675 4.350 -0.002 0.000 0.251 18 T C 0.613 175.302 174.700 -0.019 0.000 1.117 18 T CA -0.184 61.910 62.100 -0.009 0.000 1.034 18 T CB -0.633 68.232 68.868 -0.005 0.000 0.968 18 T HN 0.433 nan 8.240 nan 0.000 0.526 19 L N 3.440 124.644 121.223 -0.033 0.000 2.477 19 L HA 0.187 4.526 4.340 -0.002 0.000 0.272 19 L C -0.761 176.092 176.870 -0.028 0.000 1.157 19 L CA -1.514 53.301 54.840 -0.043 0.000 0.889 19 L CB 0.756 42.769 42.059 -0.077 0.000 1.158 19 L HN 0.068 nan 8.230 nan 0.000 0.473 20 P HA -0.076 nan 4.420 nan 0.000 0.225 20 P C 0.402 177.695 177.300 -0.011 0.000 1.156 20 P CA 0.970 64.061 63.100 -0.013 0.000 0.787 20 P CB 0.310 32.004 31.700 -0.011 0.000 0.802 21 N N -0.615 118.076 118.700 -0.014 0.000 2.336 21 N HA 0.075 4.814 4.740 -0.002 0.000 0.189 21 N C 0.336 175.844 175.510 -0.003 0.000 1.113 21 N CA 0.077 53.122 53.050 -0.008 0.000 0.858 21 N CB 0.060 38.542 38.487 -0.008 0.000 0.970 21 N HN 0.173 nan 8.380 nan 0.000 0.471 22 L N 2.113 123.331 121.223 -0.008 0.000 2.350 22 L HA 0.185 4.524 4.340 -0.002 0.000 0.275 22 L C 0.482 177.361 176.870 0.015 0.000 1.099 22 L CA -0.552 54.292 54.840 0.007 0.000 0.808 22 L CB 0.813 42.867 42.059 -0.010 0.000 1.149 22 L HN 0.193 nan 8.230 nan 0.000 0.442 23 N N 0.570 119.285 118.700 0.026 0.000 2.434 23 N HA 0.157 4.896 4.740 -0.002 0.000 0.266 23 N C 0.341 175.864 175.510 0.020 0.000 1.223 23 N CA -0.512 52.549 53.050 0.017 0.000 0.972 23 N CB 0.473 38.967 38.487 0.013 0.000 1.207 23 N HN 0.453 nan 8.380 nan 0.000 0.525 24 D N -0.052 120.353 120.400 0.008 0.000 2.103 24 D HA -0.122 4.517 4.640 -0.002 0.000 0.190 24 D C -0.709 175.587 176.300 -0.006 0.000 0.997 24 D CA 1.793 55.794 54.000 0.002 0.000 0.833 24 D CB -1.689 39.106 40.800 -0.009 0.000 0.961 24 D HN 0.524 nan 8.370 nan 0.000 0.447 25 P HA -0.137 nan 4.420 nan 0.000 0.216 25 P C 1.473 178.760 177.300 -0.022 0.000 1.150 25 P CA 1.494 64.565 63.100 -0.048 0.000 0.843 25 P CB -0.040 31.634 31.700 -0.044 0.000 0.787 26 Q N -0.516 119.307 119.800 0.039 0.000 2.079 26 Q HA -0.147 4.192 4.340 -0.002 0.000 0.200 26 Q C 2.109 178.259 176.000 0.250 0.000 0.974 26 Q CA 1.343 57.226 55.803 0.132 0.000 0.840 26 Q CB -0.335 28.508 28.738 0.174 0.000 0.898 26 Q HN 0.308 nan 8.270 nan 0.000 0.430 27 K N 0.944 121.440 120.400 0.159 0.000 2.002 27 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 27 K C 2.094 178.786 176.600 0.153 0.000 1.048 27 K CA 1.299 57.683 56.287 0.163 0.000 0.930 27 K CB -0.128 32.416 32.500 0.074 0.000 0.714 27 K HN 0.014 nan 8.250 nan 0.000 0.438 28 K N 0.859 121.280 120.400 0.035 0.000 2.103 28 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 28 K C 2.073 178.592 176.600 -0.135 0.000 1.048 28 K CA 1.345 57.582 56.287 -0.082 0.000 0.930 28 K CB -0.109 32.239 32.500 -0.254 0.000 0.716 28 K HN 0.160 nan 8.250 nan 0.000 0.444 29 A N 0.521 123.279 122.820 -0.104 0.000 1.877 29 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 29 A C 1.966 179.533 177.584 -0.028 0.000 1.186 29 A CA 1.364 53.322 52.037 -0.131 0.000 0.620 29 A CB -0.873 18.017 19.000 -0.183 0.000 0.822 29 A HN 0.372 nan 8.150 nan 0.000 0.443 30 F N 0.143 120.118 119.950 0.042 0.000 2.095 30 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 30 F C 2.241 178.118 175.800 0.129 0.000 1.104 30 F CA 1.226 59.268 58.000 0.071 0.000 1.232 30 F CB -0.181 38.847 39.000 0.048 0.000 0.987 30 F HN 0.121 nan 8.300 nan 0.000 0.475 31 I N -0.896 119.887 120.570 0.356 0.000 2.208 31 I HA -0.303 3.865 4.170 -0.002 0.000 0.245 31 I C 2.343 178.704 176.117 0.405 0.000 1.097 31 I CA 1.580 63.082 61.300 0.337 0.000 1.363 31 I CB -1.438 36.751 38.000 0.315 0.000 1.051 31 I HN 0.049 nan 8.210 nan 0.000 0.413 32 F N 1.552 121.564 119.950 0.103 0.000 2.134 32 F HA -0.156 4.369 4.527 -0.002 0.000 0.299 32 F C 2.867 178.741 175.800 0.123 0.000 1.097 32 F CA 1.237 59.297 58.000 0.100 0.000 1.264 32 F CB -1.155 37.870 39.000 0.041 0.000 1.001 32 F HN 0.018 nan 8.300 nan 0.000 0.479 33 S N 0.183 116.039 115.700 0.261 0.000 2.368 33 S HA -0.175 4.294 4.470 -0.002 0.000 0.225 33 S C 2.052 176.725 174.600 0.120 0.000 1.030 33 S CA 0.967 59.246 58.200 0.132 0.000 0.999 33 S CB -0.709 62.511 63.200 0.033 0.000 0.844 33 S HN 0.230 nan 8.310 nan 0.000 0.459 34 L N 1.514 122.838 121.223 0.168 0.000 2.013 34 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 34 L C 2.038 178.958 176.870 0.084 0.000 1.073 34 L CA 1.738 56.650 54.840 0.121 0.000 0.753 34 L CB -0.670 41.492 42.059 0.172 0.000 0.890 34 L HN 0.541 nan 8.230 nan 0.000 0.432 35 W N 0.396 121.682 121.300 -0.022 0.000 2.379 35 W HA -0.218 4.441 4.660 -0.002 0.000 0.307 35 W C 1.979 178.449 176.519 -0.082 0.000 1.200 35 W CA 1.713 59.015 57.345 -0.070 0.000 1.297 35 W CB -0.172 29.213 29.460 -0.124 0.000 1.140 35 W HN 0.268 nan 8.180 nan 0.000 0.507 36 D N -0.204 120.235 120.400 0.065 0.000 2.182 36 D HA -0.172 4.466 4.640 -0.002 0.000 0.201 36 D C -0.033 176.183 176.300 -0.139 0.000 0.986 36 D CA 1.672 55.656 54.000 -0.027 0.000 0.847 36 D CB -0.183 40.646 40.800 0.048 0.000 0.942 36 D HN 0.132 nan 8.370 nan 0.000 0.467 37 D N -1.588 118.720 120.400 -0.154 0.000 2.586 37 D HA 0.166 4.805 4.640 -0.002 0.000 0.254 37 D C -2.194 173.931 176.300 -0.292 0.000 1.248 37 D CA -1.509 52.370 54.000 -0.202 0.000 0.843 37 D CB 1.291 42.016 40.800 -0.126 0.000 1.332 37 D HN -0.247 nan 8.370 nan 0.000 0.523 38 P HA -0.157 nan 4.420 nan 0.000 0.220 38 P C 1.427 178.113 177.300 -1.024 0.000 1.144 38 P CA 0.649 63.362 63.100 -0.644 0.000 0.800 38 P CB 0.331 31.612 31.700 -0.699 0.000 0.772 39 S N -0.529 114.697 115.700 -0.789 0.000 2.365 39 S HA -0.230 4.239 4.470 -0.002 0.000 0.225 39 S C 1.574 176.010 174.600 -0.273 0.000 1.039 39 S CA 1.381 59.241 58.200 -0.566 0.000 1.033 39 S CB -0.660 62.401 63.200 -0.231 0.000 0.887 39 S HN 0.201 nan 8.310 nan 0.000 0.447 40 Q N 0.621 120.311 119.800 -0.183 0.000 2.242 40 Q HA 0.193 4.531 4.340 -0.002 0.000 0.246 40 Q C 1.530 177.509 176.000 -0.034 0.000 0.883 40 Q CA 0.100 55.865 55.803 -0.065 0.000 0.984 40 Q CB 0.206 28.925 28.738 -0.032 0.000 1.096 40 Q HN 0.785 nan 8.270 nan 0.000 0.452 41 S N -0.866 114.791 115.700 -0.071 0.000 2.370 41 S HA -0.253 4.216 4.470 -0.002 0.000 0.226 41 S C 2.031 176.659 174.600 0.047 0.000 1.033 41 S CA 1.108 59.306 58.200 -0.004 0.000 1.011 41 S CB -0.257 62.943 63.200 0.000 0.000 0.852 41 S HN 0.467 nan 8.310 nan 0.000 0.457 42 A N 2.537 125.393 122.820 0.060 0.000 1.940 42 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 42 A C 2.085 179.699 177.584 0.051 0.000 1.176 42 A CA 1.911 53.984 52.037 0.060 0.000 0.631 42 A CB -1.105 17.936 19.000 0.069 0.000 0.814 42 A HN 0.612 nan 8.150 nan 0.000 0.446 43 N N -0.201 118.529 118.700 0.051 0.000 2.171 43 N HA -0.013 4.726 4.740 -0.002 0.000 0.184 43 N C 1.585 177.150 175.510 0.091 0.000 1.021 43 N CA 1.247 54.331 53.050 0.058 0.000 0.854 43 N CB -0.328 38.187 38.487 0.048 0.000 0.994 43 N HN 0.468 nan 8.380 nan 0.000 0.426 44 L N 0.341 121.634 121.223 0.117 0.000 2.012 44 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 44 L C 2.267 179.218 176.870 0.135 0.000 1.073 44 L CA 0.784 55.761 54.840 0.228 0.000 0.748 44 L CB -0.548 41.660 42.059 0.248 0.000 0.891 44 L HN 0.307 nan 8.230 nan 0.000 0.431 45 L N 0.273 121.525 121.223 0.048 0.000 2.012 45 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 45 L C 2.733 179.569 176.870 -0.056 0.000 1.073 45 L CA 2.329 57.147 54.840 -0.036 0.000 0.748 45 L CB -0.901 41.156 42.059 -0.003 0.000 0.891 45 L HN 0.278 nan 8.230 nan 0.000 0.431 46 A N -0.325 122.493 122.820 -0.003 0.000 1.883 46 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 46 A C 2.114 179.696 177.584 -0.003 0.000 1.186 46 A CA 1.886 53.922 52.037 -0.002 0.000 0.624 46 A CB -0.671 18.341 19.000 0.020 0.000 0.822 46 A HN 0.527 nan 8.150 nan 0.000 0.444 47 E N 0.005 120.232 120.200 0.046 0.000 2.085 47 E HA -0.095 4.253 4.350 -0.002 0.000 0.194 47 E C 2.051 178.660 176.600 0.014 0.000 0.994 47 E CA 1.565 58.027 56.400 0.104 0.000 0.801 47 E CB -0.445 29.406 29.700 0.251 0.000 0.743 47 E HN 0.507 nan 8.360 nan 0.000 0.453 48 A N 0.480 123.141 122.820 -0.263 0.000 1.930 48 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 48 A C 2.014 179.410 177.584 -0.313 0.000 1.175 48 A CA 1.636 53.245 52.037 -0.715 0.000 0.627 48 A CB -0.338 17.971 19.000 -1.152 0.000 0.815 48 A HN 0.155 nan 8.150 nan 0.000 0.443 49 K N -0.339 119.951 120.400 -0.184 0.000 2.057 49 K HA -0.133 4.185 4.320 -0.002 0.000 0.206 49 K C 2.207 178.770 176.600 -0.062 0.000 1.050 49 K CA 1.484 57.708 56.287 -0.105 0.000 0.935 49 K CB -0.158 32.302 32.500 -0.068 0.000 0.715 49 K HN 0.498 nan 8.250 nan 0.000 0.439 50 K N 1.115 121.493 120.400 -0.036 0.000 2.044 50 K HA -0.193 4.125 4.320 -0.002 0.000 0.210 50 K C 2.112 178.712 176.600 0.000 0.000 1.049 50 K CA 1.237 57.520 56.287 -0.006 0.000 0.927 50 K CB -0.125 32.385 32.500 0.017 0.000 0.713 50 K HN -0.016 nan 8.250 nan 0.000 0.443 51 L N 1.805 123.031 121.223 0.006 0.000 2.141 51 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 51 L C 1.849 178.718 176.870 -0.002 0.000 1.094 51 L CA 1.749 56.606 54.840 0.027 0.000 0.763 51 L CB -0.739 41.372 42.059 0.087 0.000 0.908 51 L HN 0.304 nan 8.230 nan 0.000 0.437 52 N N -0.929 117.747 118.700 -0.039 0.000 2.244 52 N HA -0.226 4.513 4.740 -0.002 0.000 0.183 52 N C 1.692 177.190 175.510 -0.020 0.000 1.016 52 N CA 1.367 54.393 53.050 -0.038 0.000 0.866 52 N CB -0.125 38.325 38.487 -0.062 0.000 0.980 52 N HN 0.367 nan 8.380 nan 0.000 0.430 53 D N -0.482 119.908 120.400 -0.016 0.000 2.137 53 D HA 0.067 4.706 4.640 -0.002 0.000 0.202 53 D C 1.760 178.060 176.300 -0.001 0.000 0.970 53 D CA 1.009 55.004 54.000 -0.008 0.000 0.837 53 D CB -0.287 40.509 40.800 -0.007 0.000 0.981 53 D HN 0.342 nan 8.370 nan 0.000 0.475 54 A N 0.276 123.098 122.820 0.004 0.000 1.933 54 A HA -0.155 4.163 4.320 -0.002 0.000 0.218 54 A C 1.974 179.563 177.584 0.009 0.000 1.175 54 A CA 1.248 53.291 52.037 0.009 0.000 0.628 54 A CB -0.477 18.533 19.000 0.017 0.000 0.814 54 A HN 0.323 nan 8.150 nan 0.000 0.444 55 Q N -0.355 119.449 119.800 0.008 0.000 2.280 55 Q HA 0.424 4.762 4.340 -0.002 0.000 0.202 55 Q C 0.537 176.538 176.000 0.002 0.000 0.903 55 Q CA -0.065 55.742 55.803 0.007 0.000 0.948 55 Q CB 0.072 28.816 28.738 0.011 0.000 1.058 55 Q HN 0.630 nan 8.270 nan 0.000 0.493 56 A N 2.111 124.930 122.820 -0.000 0.000 2.406 56 A HA 0.285 4.604 4.320 -0.002 0.000 0.243 56 A C -2.118 175.466 177.584 -0.000 0.000 1.082 56 A CA -1.102 50.934 52.037 -0.002 0.000 0.786 56 A CB -0.283 18.715 19.000 -0.003 0.000 1.029 56 A HN 0.027 nan 8.150 nan 0.000 0.495 57 P HA 0.056 nan 4.420 nan 0.000 0.261 57 P C -0.635 176.666 177.300 0.000 0.000 1.165 57 P CA 0.636 63.736 63.100 -0.000 0.000 0.759 57 P CB 0.236 31.935 31.700 -0.001 0.000 0.772 58 K N 0.000 120.401 120.400 0.001 0.000 2.780 58 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 58 K CA 0.000 56.288 56.287 0.001 0.000 0.838 58 K CB 0.000 32.501 32.500 0.002 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543