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 1ssz_1_A DATA FIRST_RESID 1 DATA SEQUENCE cWLcRALIKR IQAMIPKGGR MLPQLVcRLV LRcS 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 4.637 4.570 0.112 0.000 0.325 1 c C 0.000 174.240 174.090 0.250 0.000 1.270 1 c CA 0.000 56.432 56.329 0.171 0.000 1.963 1 c CB 0.000 42.617 42.510 0.178 0.000 2.134 2 W N 1.253 122.553 121.300 -0.000 0.000 2.354 2 W HA -0.262 4.398 4.660 -0.000 0.000 0.315 2 W C 1.419 177.938 176.519 -0.000 0.000 1.206 2 W CA 3.057 60.401 57.345 -0.000 0.000 1.290 2 W CB -0.946 28.514 29.460 -0.000 0.000 1.152 2 W HN -0.057 8.428 8.180 0.509 0.000 0.489 3 L N -1.483 119.897 121.223 0.262 0.000 2.083 3 L HA -0.262 4.166 4.340 0.147 0.000 0.209 3 L C 2.095 179.022 176.870 0.095 0.000 1.083 3 L CA 2.645 57.574 54.840 0.147 0.000 0.752 3 L CB -2.000 40.118 42.059 0.099 0.000 0.899 3 L HN -0.151 8.237 8.230 0.264 0.000 0.433 4 c N -3.215 115.439 118.600 0.090 0.000 2.425 4 c HA -0.242 4.356 4.570 0.047 0.000 0.277 4 c C 2.316 176.432 174.090 0.044 0.000 1.280 4 c CA 2.164 58.527 56.329 0.057 0.000 1.744 4 c CB -1.470 41.071 42.510 0.052 0.000 1.989 4 c HN 0.043 8.340 8.230 0.112 0.000 0.491 5 R N 1.683 122.212 120.500 0.047 0.000 2.092 5 R HA -0.318 4.026 4.340 0.007 0.000 0.231 5 R C 1.732 178.035 176.300 0.007 0.000 1.119 5 R CA 3.609 59.716 56.100 0.013 0.000 0.970 5 R CB -0.194 30.093 30.300 -0.020 0.000 0.864 5 R HN 0.072 8.302 8.270 0.075 0.086 0.440 6 A N 0.444 123.278 122.820 0.024 0.000 1.877 6 A HA -0.224 4.094 4.320 -0.004 0.000 0.216 6 A C 2.153 179.746 177.584 0.015 0.000 1.186 6 A CA 3.092 55.139 52.037 0.017 0.000 0.620 6 A CB -0.949 18.075 19.000 0.040 0.000 0.822 6 A HN -0.094 7.988 8.150 0.053 0.100 0.443 7 L N -1.531 119.706 121.223 0.024 0.000 2.056 7 L HA -0.211 4.139 4.340 0.016 0.000 0.207 7 L C 1.901 178.777 176.870 0.011 0.000 1.078 7 L CA 2.825 57.676 54.840 0.018 0.000 0.749 7 L CB -0.708 41.364 42.059 0.021 0.000 0.901 7 L HN -0.164 8.086 8.230 0.034 0.000 0.433 8 I N -0.733 119.844 120.570 0.011 0.000 2.226 8 I HA -0.444 3.730 4.170 0.006 0.000 0.245 8 I C 1.010 177.127 176.117 -0.000 0.000 1.100 8 I CA 2.624 63.928 61.300 0.006 0.000 1.374 8 I CB -0.218 37.786 38.000 0.006 0.000 1.057 8 I HN 0.171 8.322 8.210 0.015 0.067 0.413 9 K N -0.429 119.969 120.400 -0.004 0.000 2.026 9 K HA -0.343 3.970 4.320 -0.011 0.000 0.208 9 K C 2.442 179.038 176.600 -0.006 0.000 1.048 9 K CA 2.606 58.887 56.287 -0.010 0.000 0.929 9 K CB -0.480 32.009 32.500 -0.017 0.000 0.713 9 K HN -0.012 8.235 8.250 -0.004 0.000 0.439 10 R N -2.121 118.377 120.500 -0.003 0.000 2.081 10 R HA -0.258 4.080 4.340 -0.003 0.000 0.235 10 R C 3.059 179.359 176.300 -0.000 0.000 1.131 10 R CA 3.039 59.138 56.100 -0.001 0.000 0.960 10 R CB 0.107 30.408 30.300 0.002 0.000 0.856 10 R HN -0.626 7.643 8.270 -0.001 0.000 0.436 11 I N -2.803 117.768 120.570 0.001 0.000 2.361 11 I HA -0.433 3.738 4.170 0.002 0.000 0.251 11 I C 1.258 177.375 176.117 0.000 0.000 1.133 11 I CA 3.164 64.465 61.300 0.002 0.000 1.413 11 I CB -0.621 37.381 38.000 0.004 0.000 1.073 11 I HN -0.090 8.121 8.210 0.002 0.000 0.424 12 Q N -1.302 118.498 119.800 -0.001 0.000 2.112 12 Q HA -0.394 3.945 4.340 -0.002 0.000 0.206 12 Q C 2.454 178.452 176.000 -0.002 0.000 0.987 12 Q CA 2.754 58.556 55.803 -0.002 0.000 0.858 12 Q CB -0.867 27.868 28.738 -0.005 0.000 0.905 12 Q HN -0.431 7.716 8.270 -0.002 0.122 0.420 13 A N -1.987 120.831 122.820 -0.003 0.000 1.933 13 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 13 A C 1.097 178.680 177.584 -0.001 0.000 1.175 13 A CA 2.034 54.069 52.037 -0.003 0.000 0.628 13 A CB -0.554 18.444 19.000 -0.003 0.000 0.814 13 A HN -0.493 7.654 8.150 -0.003 0.001 0.444 14 M N -3.338 116.262 119.600 -0.001 0.000 2.117 14 M HA -0.249 4.231 4.480 0.000 0.000 0.262 14 M C 0.376 176.676 176.300 0.000 0.000 1.065 14 M CA 2.640 57.941 55.300 0.000 0.000 1.114 14 M CB 0.737 33.337 32.600 0.001 0.000 1.361 14 M HN -0.823 7.368 8.290 -0.000 0.098 0.408 15 I N -1.877 118.693 120.570 0.000 0.000 2.410 15 I HA 0.328 4.498 4.170 0.000 0.000 0.286 15 I C -2.326 173.790 176.117 -0.000 0.000 1.009 15 I CA -4.326 56.975 61.300 0.000 0.000 1.111 15 I CB -0.065 37.935 38.000 0.001 0.000 1.262 15 I HN -0.774 7.436 8.210 0.000 0.000 0.443 16 P HA -0.011 4.409 4.420 -0.001 0.000 0.222 16 P C -0.300 177.000 177.300 -0.000 0.000 1.153 16 P CA 1.018 64.118 63.100 -0.001 0.000 0.798 16 P CB 0.646 32.345 31.700 -0.001 0.000 0.796 17 K N -2.623 117.777 120.400 0.000 0.000 2.057 17 K HA -0.129 4.191 4.320 0.000 0.000 0.206 17 K C -0.265 176.336 176.600 0.000 0.000 1.050 17 K CA 0.870 57.157 56.287 0.000 0.000 0.935 17 K CB -0.260 32.241 32.500 0.001 0.000 0.715 17 K HN -0.292 7.936 8.250 0.000 0.022 0.439 18 G N -1.550 107.250 108.800 0.001 0.000 2.410 18 G HA2 0.096 4.056 3.960 0.001 0.000 0.330 18 G HA3 0.096 4.057 3.960 0.001 0.000 0.330 18 G C -1.201 173.699 174.900 0.000 0.000 1.142 18 G CA -0.792 44.309 45.100 0.001 0.000 0.902 18 G HN -0.542 7.749 8.290 0.001 0.000 0.491 19 G N -0.957 107.843 108.800 0.000 0.000 2.643 19 G HA2 0.186 4.146 3.960 -0.000 0.000 0.305 19 G HA3 0.186 4.146 3.960 -0.000 0.000 0.305 19 G C -1.024 173.876 174.900 0.000 0.000 1.387 19 G CA -0.316 44.783 45.100 0.000 0.000 0.982 19 G HN -0.093 8.197 8.290 0.001 0.000 0.501 20 R N 4.125 124.625 120.500 0.000 0.000 2.599 20 R HA 0.356 4.696 4.340 0.001 0.000 0.295 20 R C -0.299 176.001 176.300 -0.001 0.000 0.963 20 R CA -1.752 54.348 56.100 0.001 0.000 0.883 20 R CB 1.796 32.096 30.300 0.001 0.000 1.171 20 R HN 0.210 8.479 8.270 -0.001 0.000 0.450 21 M N 1.282 120.882 119.600 -0.000 0.000 2.114 21 M HA -0.051 4.427 4.480 -0.002 0.000 0.293 21 M C 0.079 176.377 176.300 -0.002 0.000 1.201 21 M CA -0.434 54.865 55.300 -0.001 0.000 1.107 21 M CB 0.889 33.489 32.600 -0.000 0.000 1.405 21 M HN 0.157 8.448 8.290 0.001 0.000 0.486 22 L N -0.233 120.988 121.223 -0.004 0.000 2.653 22 L HA -0.169 4.167 4.340 -0.008 0.000 0.288 22 L C -0.442 176.426 176.870 -0.004 0.000 1.243 22 L CA 0.201 55.038 54.840 -0.006 0.000 0.906 22 L CB -1.328 40.727 42.059 -0.008 0.000 1.154 22 L HN 0.197 8.424 8.230 -0.004 0.000 0.498 23 P HA -0.267 4.153 4.420 0.000 0.000 0.217 23 P C 1.429 178.729 177.300 0.001 0.000 1.151 23 P CA 2.600 65.698 63.100 -0.004 0.000 0.849 23 P CB 0.165 31.858 31.700 -0.011 0.000 0.787 24 Q N -2.857 116.942 119.800 -0.002 0.000 2.079 24 Q HA -0.229 4.118 4.340 0.011 0.000 0.200 24 Q C 2.138 178.144 176.000 0.009 0.000 0.974 24 Q CA 2.953 58.760 55.803 0.005 0.000 0.840 24 Q CB -1.147 27.593 28.738 0.002 0.000 0.898 24 Q HN 0.494 8.760 8.270 -0.008 0.000 0.430 25 L N -0.333 120.893 121.223 0.005 0.000 2.046 25 L HA -0.291 4.053 4.340 0.007 0.000 0.208 25 L C 2.170 179.045 176.870 0.008 0.000 1.077 25 L CA 2.480 57.324 54.840 0.006 0.000 0.747 25 L CB -0.331 41.730 42.059 0.003 0.000 0.896 25 L HN -0.349 7.810 8.230 0.001 0.071 0.432 26 V N -0.213 119.705 119.914 0.007 0.000 2.343 26 V HA -0.595 3.529 4.120 0.007 0.000 0.247 26 V C 1.118 177.219 176.094 0.011 0.000 1.051 26 V CA 4.133 66.438 62.300 0.008 0.000 1.036 26 V CB 0.058 31.885 31.823 0.007 0.000 0.654 26 V HN 0.091 8.103 8.190 0.005 0.181 0.451 27 c N -1.781 116.828 118.600 0.015 0.000 2.425 27 c HA -0.395 4.187 4.570 0.020 0.000 0.277 27 c C 1.903 176.004 174.090 0.019 0.000 1.280 27 c CA 3.553 59.895 56.329 0.021 0.000 1.744 27 c CB -1.840 40.688 42.510 0.030 0.000 1.989 27 c HN -0.202 8.037 8.230 0.015 0.000 0.491 28 R N -0.376 120.134 120.500 0.017 0.000 2.092 28 R HA -0.339 4.011 4.340 0.017 0.000 0.231 28 R C 2.408 178.715 176.300 0.012 0.000 1.119 28 R CA 2.917 59.026 56.100 0.015 0.000 0.970 28 R CB -0.661 29.648 30.300 0.014 0.000 0.864 28 R HN -0.687 7.519 8.270 0.017 0.074 0.440 29 L N 0.842 122.072 121.223 0.010 0.000 1.989 29 L HA -0.269 4.075 4.340 0.007 0.000 0.211 29 L C 1.666 178.541 176.870 0.008 0.000 1.071 29 L CA 2.949 57.793 54.840 0.008 0.000 0.749 29 L CB -0.014 42.049 42.059 0.007 0.000 0.890 29 L HN -0.160 7.990 8.230 0.010 0.087 0.431 30 V N -7.175 112.745 119.914 0.009 0.000 2.759 30 V HA -0.216 3.909 4.120 0.008 0.000 0.256 30 V C 0.649 176.749 176.094 0.010 0.000 1.080 30 V CA 1.110 63.416 62.300 0.009 0.000 1.101 30 V CB 0.827 32.656 31.823 0.010 0.000 0.698 30 V HN -0.418 7.779 8.190 0.010 0.000 0.477 31 L N -3.909 117.321 121.223 0.012 0.000 4.291 31 L HA -0.335 4.084 4.340 0.014 -0.071 0.413 31 L C -0.466 176.412 176.870 0.013 0.000 1.162 31 L CA 1.072 55.920 54.840 0.012 0.000 0.961 31 L CB -1.627 40.437 42.059 0.009 0.000 2.095 31 L HN -0.372 7.772 8.230 0.012 0.093 0.838 32 R N -3.478 117.031 120.500 0.015 0.000 2.081 32 R HA -0.245 4.103 4.340 0.013 0.000 0.235 32 R C 0.886 177.198 176.300 0.020 0.000 1.131 32 R CA 2.192 58.302 56.100 0.017 0.000 0.960 32 R CB -0.914 29.398 30.300 0.018 0.000 0.856 32 R HN -0.329 7.917 8.270 0.016 0.034 0.436 33 c N -1.328 117.288 118.600 0.026 0.000 2.440 33 c HA -0.074 4.518 4.570 0.037 0.000 0.278 33 c C -0.222 173.883 174.090 0.026 0.000 1.295 33 c CA 0.744 57.093 56.329 0.033 0.000 1.738 33 c CB -0.586 41.950 42.510 0.044 0.000 1.987 33 c HN -0.121 8.124 8.230 0.026 0.000 0.492 34 S N 0.000 115.712 115.700 0.021 0.000 2.498 34 S HA 0.000 4.478 4.470 0.014 0.000 0.327 34 S CA 0.000 58.210 58.200 0.016 0.000 1.107 34 S CB 0.000 63.207 63.200 0.012 0.000 0.593 34 S HN 0.000 8.239 8.310 0.020 0.083 0.517