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 2nr5_1_B DATA FIRST_RESID 3 DATA SEQUENCE TKKERIAIQR SXAEEALGKL KAIRQLCGAE DXXXXXXXQE VEIWTNRIKE DATA SEQUENCE LEDWLWGESP IA 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 0.000 174.704 174.700 0.007 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.870 68.868 0.004 0.000 0.612 4 K N 0.674 121.078 120.400 0.006 0.000 2.097 4 K HA -0.056 4.264 4.320 0.000 0.000 0.206 4 K C 2.128 178.733 176.600 0.009 0.000 1.049 4 K CA 1.604 57.896 56.287 0.008 0.000 0.933 4 K CB -0.215 32.289 32.500 0.006 0.000 0.717 4 K HN 0.599 nan 8.250 nan 0.000 0.442 5 K N 0.846 121.250 120.400 0.007 0.000 2.057 5 K HA -0.184 4.136 4.320 0.000 0.000 0.207 5 K C 1.660 178.266 176.600 0.009 0.000 1.049 5 K CA 1.770 58.061 56.287 0.007 0.000 0.931 5 K CB 0.040 32.542 32.500 0.003 0.000 0.714 5 K HN 0.243 nan 8.250 nan 0.000 0.440 6 E N 0.105 120.310 120.200 0.009 0.000 2.072 6 E HA -0.172 4.178 4.350 0.000 0.000 0.191 6 E C 2.206 178.815 176.600 0.015 0.000 0.985 6 E CA 0.609 57.015 56.400 0.010 0.000 0.801 6 E CB -0.035 29.670 29.700 0.008 0.000 0.750 6 E HN 0.188 nan 8.360 nan 0.000 0.452 7 R N 1.211 121.720 120.500 0.015 0.000 2.096 7 R HA -0.119 4.221 4.340 0.000 0.000 0.235 7 R C 2.081 178.396 176.300 0.025 0.000 1.127 7 R CA 1.093 57.205 56.100 0.019 0.000 0.968 7 R CB -0.332 29.978 30.300 0.016 0.000 0.861 7 R HN 0.231 nan 8.270 nan 0.000 0.440 8 I N 0.745 121.329 120.570 0.024 0.000 2.315 8 I HA -0.203 3.967 4.170 0.000 0.000 0.248 8 I C 2.547 178.691 176.117 0.045 0.000 1.117 8 I CA 1.116 62.435 61.300 0.031 0.000 1.404 8 I CB -0.337 37.676 38.000 0.023 0.000 1.071 8 I HN 0.179 nan 8.210 nan 0.000 0.419 9 A N 1.154 123.995 122.820 0.035 0.000 1.902 9 A HA -0.180 4.140 4.320 0.000 0.000 0.217 9 A C 2.223 179.835 177.584 0.046 0.000 1.181 9 A CA 1.345 53.404 52.037 0.036 0.000 0.623 9 A CB -0.568 18.443 19.000 0.019 0.000 0.818 9 A HN 0.287 nan 8.150 nan 0.000 0.443 10 I N 0.109 120.702 120.570 0.038 0.000 2.163 10 I HA -0.274 3.896 4.170 0.000 0.000 0.243 10 I C 2.592 178.743 176.117 0.056 0.000 1.085 10 I CA 1.615 62.939 61.300 0.040 0.000 1.347 10 I CB -1.660 36.358 38.000 0.030 0.000 1.044 10 I HN 0.496 nan 8.210 nan 0.000 0.408 11 Q N 0.135 119.969 119.800 0.058 0.000 2.124 11 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 11 Q C 2.386 178.451 176.000 0.107 0.000 0.977 11 Q CA 1.338 57.181 55.803 0.068 0.000 0.850 11 Q CB -0.149 28.621 28.738 0.053 0.000 0.901 11 Q HN 0.493 nan 8.270 nan 0.000 0.429 12 R N 0.902 121.489 120.500 0.146 0.000 2.081 12 R HA -0.062 4.278 4.340 0.000 0.000 0.235 12 R C 1.762 178.207 176.300 0.242 0.000 1.131 12 R CA 0.886 57.151 56.100 0.274 0.000 0.960 12 R CB -0.370 30.092 30.300 0.270 0.000 0.856 12 R HN 0.204 nan 8.270 nan 0.000 0.436 16 E N 1.254 121.613 120.200 0.265 0.000 2.077 16 E HA -0.186 4.164 4.350 0.000 0.000 0.193 16 E C 1.529 178.210 176.600 0.135 0.000 0.989 16 E CA 1.588 58.133 56.400 0.241 0.000 0.800 16 E CB -0.173 29.642 29.700 0.192 0.000 0.746 16 E HN 0.809 nan 8.360 nan 0.000 0.452 17 E N 0.802 121.063 120.200 0.100 0.000 2.077 17 E HA -0.147 4.203 4.350 0.000 0.000 0.193 17 E C 2.057 178.689 176.600 0.055 0.000 0.989 17 E CA 1.062 57.501 56.400 0.064 0.000 0.800 17 E CB -0.112 29.619 29.700 0.051 0.000 0.746 17 E HN 0.200 nan 8.360 nan 0.000 0.452 18 A N 1.125 123.981 122.820 0.060 0.000 1.898 18 A HA -0.130 4.190 4.320 0.000 0.000 0.216 18 A C 2.193 179.807 177.584 0.050 0.000 1.181 18 A CA 0.941 53.005 52.037 0.046 0.000 0.620 18 A CB -0.571 18.454 19.000 0.042 0.000 0.819 18 A HN 0.117 nan 8.150 nan 0.000 0.442 19 L N -0.641 120.625 121.223 0.072 0.000 2.046 19 L HA -0.126 4.214 4.340 0.000 0.000 0.208 19 L C 2.851 179.759 176.870 0.063 0.000 1.077 19 L CA 1.064 55.953 54.840 0.082 0.000 0.747 19 L CB -0.825 41.314 42.059 0.132 0.000 0.896 19 L HN 0.493 nan 8.230 nan 0.000 0.432 20 G N 0.057 108.893 108.800 0.060 0.000 2.440 20 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 20 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 20 G C 1.646 176.548 174.900 0.004 0.000 1.154 20 G CA 1.102 46.222 45.100 0.034 0.000 0.767 20 G HN 0.189 nan 8.290 nan 0.000 0.552 21 K N 0.411 120.813 120.400 0.003 0.000 2.057 21 K HA 0.099 4.419 4.320 0.000 0.000 0.207 21 K C 2.488 179.055 176.600 -0.056 0.000 1.049 21 K CA 0.882 57.156 56.287 -0.023 0.000 0.931 21 K CB -0.572 31.923 32.500 -0.009 0.000 0.714 21 K HN 0.358 nan 8.250 nan 0.000 0.440 22 L N 0.395 121.601 121.223 -0.028 0.000 2.083 22 L HA -0.171 4.169 4.340 0.000 0.000 0.209 22 L C 2.256 179.057 176.870 -0.116 0.000 1.083 22 L CA 1.485 56.292 54.840 -0.055 0.000 0.752 22 L CB -0.358 41.740 42.059 0.065 0.000 0.899 22 L HN 0.133 nan 8.230 nan 0.000 0.433 23 K N 0.074 120.444 120.400 -0.049 0.000 2.148 23 K HA -0.096 4.224 4.320 0.000 0.000 0.204 23 K C 2.276 178.812 176.600 -0.107 0.000 1.050 23 K CA 1.153 57.409 56.287 -0.052 0.000 0.942 23 K CB -0.244 32.257 32.500 0.002 0.000 0.724 23 K HN 0.282 nan 8.250 nan 0.000 0.446 24 A N 1.587 124.344 122.820 -0.105 0.000 1.902 24 A HA -0.163 4.157 4.320 0.000 0.000 0.217 24 A C 2.107 179.576 177.584 -0.192 0.000 1.181 24 A CA 1.290 53.258 52.037 -0.115 0.000 0.623 24 A CB -0.586 18.366 19.000 -0.080 0.000 0.818 24 A HN 0.168 nan 8.150 nan 0.000 0.443 25 I N -0.875 119.520 120.570 -0.293 0.000 2.163 25 I HA -0.293 3.877 4.170 0.000 0.000 0.243 25 I C 2.714 178.480 176.117 -0.587 0.000 1.085 25 I CA 1.846 62.862 61.300 -0.473 0.000 1.347 25 I CB -0.347 37.208 38.000 -0.741 0.000 1.044 25 I HN 0.414 nan 8.210 nan 0.000 0.408 26 R N 0.804 120.938 120.500 -0.610 0.000 2.117 26 R HA -0.225 4.115 4.340 0.000 0.000 0.243 26 R C 2.214 178.378 176.300 -0.227 0.000 1.143 26 R CA 1.489 57.310 56.100 -0.464 0.000 0.968 26 R CB -0.128 30.054 30.300 -0.198 0.000 0.863 26 R HN 0.381 nan 8.270 nan 0.000 0.444 27 Q N 0.351 120.050 119.800 -0.168 0.000 2.364 27 Q HA -0.101 4.239 4.340 0.000 0.000 0.209 27 Q C 1.971 177.917 176.000 -0.090 0.000 0.977 27 Q CA 0.901 56.645 55.803 -0.098 0.000 0.885 27 Q CB 0.065 28.759 28.738 -0.074 0.000 0.941 27 Q HN 0.487 nan 8.270 nan 0.000 0.464 28 L N -0.298 120.850 121.223 -0.126 0.000 2.554 28 L HA 0.026 4.366 4.340 0.000 0.000 0.226 28 L C 0.738 177.571 176.870 -0.062 0.000 1.137 28 L CA -0.372 54.414 54.840 -0.090 0.000 0.863 28 L CB -0.010 41.986 42.059 -0.104 0.000 0.985 28 L HN 0.060 nan 8.230 nan 0.000 0.451 29 C N 1.400 120.661 119.300 -0.065 0.000 2.596 29 C HA 0.243 4.703 4.460 0.000 0.000 0.414 29 C C 1.845 176.841 174.990 0.009 0.000 1.396 29 C CA 0.511 59.528 59.018 -0.001 0.000 1.698 29 C CB -0.570 27.197 27.740 0.044 0.000 2.572 29 C HN 0.830 nan 8.230 nan 0.000 0.604 30 G N 2.558 111.371 108.800 0.022 0.000 2.180 30 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 30 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 30 G C 0.968 175.872 174.900 0.007 0.000 0.989 30 G CA 0.580 45.690 45.100 0.017 0.000 0.692 30 G HN 1.296 nan 8.290 nan 0.000 0.526 31 A N 0.338 123.157 122.820 -0.001 0.000 2.067 31 A HA 0.113 4.433 4.320 0.000 0.000 0.219 31 A C 2.200 179.783 177.584 -0.002 0.000 1.158 31 A CA 2.044 54.077 52.037 -0.006 0.000 0.661 31 A CB -0.196 18.795 19.000 -0.016 0.000 0.801 31 A HN 0.853 nan 8.150 nan 0.000 0.452 32 E N 1.076 121.277 120.200 0.002 0.000 2.285 32 E HA -0.074 4.276 4.350 0.000 0.000 0.194 32 E C -0.154 176.449 176.600 0.005 0.000 0.997 32 E CA 0.880 57.282 56.400 0.003 0.000 0.845 32 E CB -0.396 29.307 29.700 0.006 0.000 0.782 32 E HN 0.688 nan 8.360 nan 0.000 0.491 42 E N 0.379 120.614 120.200 0.059 0.000 2.077 42 E HA -0.118 4.232 4.350 0.000 0.000 0.193 42 E C 1.642 178.356 176.600 0.190 0.000 0.989 42 E CA 1.604 58.063 56.400 0.099 0.000 0.800 42 E CB 0.246 30.024 29.700 0.129 0.000 0.746 42 E HN 0.237 nan 8.360 nan 0.000 0.452 43 V N 1.546 121.560 119.914 0.166 0.000 2.427 43 V HA -0.192 3.928 4.120 0.000 0.000 0.248 43 V C 2.216 178.413 176.094 0.171 0.000 1.051 43 V CA 1.715 64.129 62.300 0.191 0.000 1.048 43 V CB -0.390 31.499 31.823 0.109 0.000 0.666 43 V HN 0.248 nan 8.190 nan 0.000 0.456 44 E N -0.049 120.210 120.200 0.099 0.000 2.150 44 E HA -0.116 4.234 4.350 0.000 0.000 0.193 44 E C 2.152 178.777 176.600 0.043 0.000 0.985 44 E CA 1.070 57.509 56.400 0.066 0.000 0.814 44 E CB -0.241 29.481 29.700 0.037 0.000 0.752 44 E HN 0.567 nan 8.360 nan 0.000 0.466 45 I N -0.555 120.016 120.570 0.002 0.000 2.163 45 I HA -0.269 3.901 4.170 0.000 0.000 0.243 45 I C 2.234 178.274 176.117 -0.128 0.000 1.085 45 I CA 1.307 62.542 61.300 -0.109 0.000 1.347 45 I CB -0.334 37.541 38.000 -0.208 0.000 1.044 45 I HN 0.164 nan 8.210 nan 0.000 0.408 46 W N 0.885 122.185 121.300 0.001 0.000 2.355 46 W HA -0.200 4.460 4.660 0.000 0.000 0.309 46 W C 2.850 179.373 176.519 0.007 0.000 1.206 46 W CA 1.554 58.901 57.345 0.002 0.000 1.284 46 W CB -0.901 28.561 29.460 0.003 0.000 1.145 46 W HN -0.011 nan 8.180 nan 0.000 0.502 47 T N 0.620 115.319 114.554 0.242 0.000 2.665 47 T HA -0.255 4.095 4.350 0.000 0.000 0.268 47 T C 1.444 176.205 174.700 0.103 0.000 1.035 47 T CA 1.828 64.017 62.100 0.149 0.000 1.151 47 T CB -0.579 68.353 68.868 0.106 0.000 0.862 47 T HN 0.089 nan 8.240 nan 0.000 0.438 48 N N 0.575 119.313 118.700 0.064 0.000 2.142 48 N HA -0.045 4.695 4.740 0.000 0.000 0.186 48 N C 2.008 177.531 175.510 0.022 0.000 1.023 48 N CA 0.950 54.019 53.050 0.032 0.000 0.852 48 N CB -0.321 38.168 38.487 0.003 0.000 0.998 48 N HN 0.251 nan 8.380 nan 0.000 0.424 49 R N 1.006 121.509 120.500 0.004 0.000 2.090 49 R HA 0.169 4.509 4.340 0.000 0.000 0.228 49 R C 2.058 178.386 176.300 0.046 0.000 1.110 49 R CA 0.708 56.799 56.100 -0.015 0.000 0.973 49 R CB -0.397 29.840 30.300 -0.104 0.000 0.869 49 R HN 0.197 nan 8.270 nan 0.000 0.440 50 I N 0.545 121.182 120.570 0.113 0.000 2.252 50 I HA -0.241 3.929 4.170 0.000 0.000 0.245 50 I C 2.451 178.625 176.117 0.094 0.000 1.102 50 I CA 1.297 62.672 61.300 0.125 0.000 1.385 50 I CB -0.322 37.776 38.000 0.162 0.000 1.064 50 I HN 0.227 nan 8.210 nan 0.000 0.414 51 K N 1.238 121.690 120.400 0.088 0.000 2.057 51 K HA -0.260 4.060 4.320 0.000 0.000 0.207 51 K C 2.070 178.716 176.600 0.077 0.000 1.049 51 K CA 1.746 58.085 56.287 0.086 0.000 0.931 51 K CB -0.087 32.458 32.500 0.076 0.000 0.714 51 K HN 0.321 nan 8.250 nan 0.000 0.440 52 E N 0.560 120.794 120.200 0.056 0.000 2.058 52 E HA -0.227 4.123 4.350 0.000 0.000 0.194 52 E C 2.128 178.769 176.600 0.069 0.000 0.997 52 E CA 1.158 57.587 56.400 0.049 0.000 0.801 52 E CB -0.096 29.610 29.700 0.010 0.000 0.746 52 E HN 0.258 nan 8.360 nan 0.000 0.450 53 L N 1.407 122.657 121.223 0.045 0.000 2.056 53 L HA -0.130 4.210 4.340 0.000 0.000 0.207 53 L C 2.300 179.206 176.870 0.061 0.000 1.078 53 L CA 2.243 57.114 54.840 0.051 0.000 0.749 53 L CB -0.487 41.579 42.059 0.012 0.000 0.901 53 L HN 0.204 nan 8.230 nan 0.000 0.433 54 E N -0.736 119.478 120.200 0.023 0.000 2.077 54 E HA -0.246 4.104 4.350 0.000 0.000 0.193 54 E C 1.720 178.291 176.600 -0.049 0.000 0.989 54 E CA 1.568 57.935 56.400 -0.055 0.000 0.800 54 E CB -0.048 29.727 29.700 0.126 0.000 0.746 54 E HN 0.524 nan 8.360 nan 0.000 0.452 55 D N -0.233 120.217 120.400 0.083 0.000 2.117 55 D HA -0.182 4.458 4.640 0.000 0.000 0.197 55 D C 1.373 177.721 176.300 0.081 0.000 0.987 55 D CA 0.991 55.056 54.000 0.109 0.000 0.829 55 D CB -0.559 40.307 40.800 0.111 0.000 0.961 55 D HN 0.394 nan 8.370 nan 0.000 0.460 56 W N 1.533 122.781 121.300 -0.085 0.000 2.355 56 W HA -0.135 4.525 4.660 0.000 0.000 0.309 56 W C 2.081 178.500 176.519 -0.166 0.000 1.206 56 W CA 1.187 58.473 57.345 -0.098 0.000 1.284 56 W CB -0.522 28.881 29.460 -0.096 0.000 1.145 56 W HN -0.091 nan 8.180 nan 0.000 0.502 57 L N -0.852 120.199 121.223 -0.287 0.000 2.012 57 L HA -0.221 4.119 4.340 0.000 0.000 0.210 57 L C 2.125 178.626 176.870 -0.615 0.000 1.073 57 L CA 2.050 56.446 54.840 -0.740 0.000 0.748 57 L CB -0.922 40.473 42.059 -1.106 0.000 0.891 57 L HN 0.126 nan 8.230 nan 0.000 0.431 58 W N -1.992 119.242 121.300 -0.110 0.000 3.077 58 W HA 0.164 4.824 4.660 0.000 0.000 0.266 58 W C 2.073 178.523 176.519 -0.114 0.000 1.300 58 W CA 0.135 57.422 57.345 -0.096 0.000 1.586 58 W CB -0.092 29.345 29.460 -0.038 0.000 1.103 58 W HN 0.041 nan 8.180 nan 0.000 0.652 59 G N 0.377 109.181 108.800 0.006 0.000 2.727 59 G HA2 0.018 3.978 3.960 0.000 0.000 0.203 59 G HA3 0.018 3.978 3.960 0.000 0.000 0.203 59 G C 1.201 176.028 174.900 -0.122 0.000 1.117 59 G CA 0.424 45.510 45.100 -0.023 0.000 0.817 59 G HN 0.225 nan 8.290 nan 0.000 0.553 60 E N 0.098 120.118 120.200 -0.299 0.000 2.441 60 E HA 0.133 4.483 4.350 0.000 0.000 0.212 60 E C 1.203 177.481 176.600 -0.537 0.000 0.840 60 E CA 0.141 56.343 56.400 -0.330 0.000 1.143 60 E CB 0.800 30.367 29.700 -0.223 0.000 1.153 60 E HN 0.345 nan 8.360 nan 0.000 0.539 61 S N 1.563 116.648 115.700 -1.026 0.000 2.596 61 S HA 0.068 4.538 4.470 0.000 0.000 0.260 61 S C -1.788 172.537 174.600 -0.458 0.000 1.336 61 S CA -0.938 56.591 58.200 -1.119 0.000 0.993 61 S CB 0.494 62.653 63.200 -1.735 0.000 0.923 61 S HN -0.222 nan 8.310 nan 0.000 0.567 62 P HA 0.004 nan 4.420 nan 0.000 0.225 62 P C 1.046 178.282 177.300 -0.106 0.000 1.148 62 P CA 0.859 63.884 63.100 -0.124 0.000 0.779 62 P CB -0.328 31.346 31.700 -0.045 0.000 0.780 63 I N -5.842 114.640 120.570 -0.146 0.000 3.928 63 I HA 0.414 4.584 4.170 0.000 0.000 0.335 63 I C 0.850 176.963 176.117 -0.006 0.000 1.325 63 I CA -0.614 60.654 61.300 -0.052 0.000 1.107 63 I CB -0.296 37.700 38.000 -0.007 0.000 1.014 63 I HN -0.260 nan 8.210 nan 0.000 0.400 64 A N 0.000 122.773 122.820 -0.079 0.000 0.000 64 A HA 0.000 4.320 4.320 0.000 0.000 0.000 64 A CA 0.000 52.031 52.037 -0.010 0.000 0.000 64 A CB 0.000 18.936 19.000 -0.107 0.000 0.000 64 A HN 0.000 nan 8.150 nan 0.000 0.000