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 2jo5_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKAAAAAIKA IAAIIKAGGF 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 2 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 K N 1.082 121.478 120.400 -0.006 0.000 2.127 3 K HA -0.257 4.060 4.320 -0.005 0.000 0.208 3 K C 0.980 177.576 176.600 -0.006 0.000 1.047 3 K CA 1.953 58.236 56.287 -0.005 0.000 0.927 3 K CB -0.229 32.268 32.500 -0.004 0.000 0.716 3 K HN 0.408 8.655 8.250 -0.006 0.000 0.450 4 A N -2.315 120.502 122.820 -0.006 0.000 2.235 4 A HA 0.095 4.412 4.320 -0.006 0.000 0.208 4 A C 0.536 178.115 177.584 -0.008 0.000 1.172 4 A CA 0.504 52.537 52.037 -0.007 0.000 0.786 4 A CB -0.374 18.622 19.000 -0.006 0.000 0.804 4 A HN -0.006 8.120 8.150 -0.006 0.020 0.479 5 A N -1.020 121.794 122.820 -0.009 0.000 1.873 5 A HA -0.290 4.022 4.320 -0.014 0.000 0.215 5 A C 1.323 178.899 177.584 -0.013 0.000 1.186 5 A CA 2.793 54.822 52.037 -0.012 0.000 0.616 5 A CB -0.689 18.303 19.000 -0.012 0.000 0.823 5 A HN -0.193 7.760 8.150 -0.009 0.192 0.442 6 A N -2.031 120.783 122.820 -0.010 0.000 1.892 6 A HA -0.415 3.898 4.320 -0.012 0.000 0.218 6 A C 1.619 179.197 177.584 -0.010 0.000 1.188 6 A CA 3.192 55.223 52.037 -0.010 0.000 0.631 6 A CB -1.068 17.927 19.000 -0.008 0.000 0.822 6 A HN 0.448 8.592 8.150 -0.009 0.000 0.447 7 A N -3.200 119.615 122.820 -0.008 0.000 1.940 7 A HA -0.243 4.073 4.320 -0.006 0.000 0.219 7 A C 1.510 179.089 177.584 -0.009 0.000 1.176 7 A CA 2.437 54.470 52.037 -0.007 0.000 0.631 7 A CB -0.796 18.201 19.000 -0.005 0.000 0.814 7 A HN 0.299 8.445 8.150 -0.008 0.000 0.446 8 A N -1.574 121.238 122.820 -0.012 0.000 1.874 8 A HA -0.105 4.207 4.320 -0.013 0.000 0.214 8 A C 2.087 179.658 177.584 -0.021 0.000 1.189 8 A CA 2.452 54.480 52.037 -0.015 0.000 0.615 8 A CB -0.101 18.889 19.000 -0.017 0.000 0.830 8 A HN -0.724 7.297 8.150 -0.012 0.122 0.443 9 I N -2.403 118.153 120.570 -0.024 0.000 2.500 9 I HA -0.401 3.745 4.170 -0.042 0.000 0.252 9 I C 2.005 178.106 176.117 -0.028 0.000 1.142 9 I CA 2.671 63.952 61.300 -0.031 0.000 1.451 9 I CB -0.829 37.154 38.000 -0.029 0.000 1.093 9 I HN 0.274 8.473 8.210 -0.020 0.000 0.430 10 K N -1.027 119.362 120.400 -0.019 0.000 2.288 10 K HA -0.239 4.072 4.320 -0.015 0.000 0.201 10 K C 1.265 177.859 176.600 -0.010 0.000 1.048 10 K CA 2.738 59.017 56.287 -0.013 0.000 0.956 10 K CB -0.383 32.112 32.500 -0.009 0.000 0.746 10 K HN -0.070 8.170 8.250 -0.016 0.000 0.461 11 A N -0.476 122.338 122.820 -0.011 0.000 1.832 11 A HA -0.112 4.209 4.320 0.001 0.000 0.214 11 A C 1.154 178.731 177.584 -0.013 0.000 1.204 11 A CA 2.319 54.353 52.037 -0.006 0.000 0.606 11 A CB -0.169 18.829 19.000 -0.003 0.000 0.849 11 A HN -0.759 7.358 8.150 -0.013 0.025 0.445 12 I N -0.939 119.611 120.570 -0.034 0.000 2.226 12 I HA -0.491 3.649 4.170 -0.051 0.000 0.245 12 I C 1.242 177.308 176.117 -0.085 0.000 1.100 12 I CA 2.966 64.225 61.300 -0.069 0.000 1.374 12 I CB 0.065 38.005 38.000 -0.100 0.000 1.057 12 I HN -0.709 7.480 8.210 -0.034 0.000 0.413 13 A N -2.064 120.716 122.820 -0.066 0.000 2.019 13 A HA -0.290 3.978 4.320 -0.087 0.000 0.219 13 A C 1.591 179.163 177.584 -0.020 0.000 1.164 13 A CA 3.085 55.088 52.037 -0.056 0.000 0.644 13 A CB -1.057 17.918 19.000 -0.042 0.000 0.805 13 A HN 0.588 8.599 8.150 -0.055 0.106 0.449 14 A N -0.895 121.922 122.820 -0.005 0.000 1.930 14 A HA -0.171 4.159 4.320 0.017 0.000 0.215 14 A C 2.082 179.690 177.584 0.042 0.000 1.176 14 A CA 2.474 54.520 52.037 0.016 0.000 0.632 14 A CB -0.430 18.577 19.000 0.012 0.000 0.819 14 A HN -0.563 7.438 8.150 -0.013 0.141 0.445 15 I N -0.890 119.709 120.570 0.050 0.000 2.315 15 I HA -0.551 3.682 4.170 0.104 0.000 0.248 15 I C 1.693 177.944 176.117 0.223 0.000 1.117 15 I CA 4.166 65.533 61.300 0.111 0.000 1.404 15 I CB -0.055 38.007 38.000 0.105 0.000 1.071 15 I HN -0.007 8.217 8.210 0.023 0.000 0.419 16 I N 0.326 120.977 120.570 0.135 0.000 2.151 16 I HA -0.662 3.802 4.170 0.490 0.000 0.243 16 I C 1.551 177.804 176.117 0.226 0.000 1.080 16 I CA 4.607 66.005 61.300 0.164 0.000 1.339 16 I CB -0.483 37.425 38.000 -0.152 0.000 1.039 16 I HN 0.695 8.795 8.210 0.002 0.111 0.409 17 K N -0.498 119.968 120.400 0.111 0.000 2.209 17 K HA -0.298 4.071 4.320 0.082 0.000 0.204 17 K C 0.668 177.320 176.600 0.085 0.000 1.048 17 K CA 2.462 58.799 56.287 0.083 0.000 0.940 17 K CB -0.459 32.069 32.500 0.046 0.000 0.729 17 K HN -0.465 7.828 8.250 0.071 0.000 0.451 18 A N -2.391 120.488 122.820 0.098 0.000 1.878 18 A HA 0.098 4.446 4.320 0.046 0.000 0.213 18 A C 1.770 179.388 177.584 0.058 0.000 1.192 18 A CA 1.863 53.942 52.037 0.069 0.000 0.619 18 A CB 0.345 19.382 19.000 0.061 0.000 0.837 18 A HN -0.658 7.416 8.150 0.123 0.150 0.446 19 G N -1.749 107.112 108.800 0.101 0.000 2.404 19 G HA2 -0.225 3.660 3.960 -0.125 0.000 0.215 19 G HA3 -0.225 3.617 3.960 -0.196 0.000 0.215 19 G C 0.667 175.501 174.900 -0.111 0.000 1.174 19 G CA 0.319 45.373 45.100 -0.077 0.000 0.780 19 G HN 0.036 8.345 8.290 0.213 0.108 0.537 20 G N 0.214 109.064 108.800 0.084 0.000 2.255 20 G HA2 -0.348 3.682 3.960 0.117 0.000 0.239 20 G HA3 -0.348 3.615 3.960 0.006 0.000 0.239 20 G C -0.611 174.343 174.900 0.089 0.000 1.083 20 G CA -0.440 44.703 45.100 0.072 0.000 0.826 20 G HN -0.292 8.148 8.290 0.249 0.000 0.493 21 F N 0.000 119.950 119.950 -0.000 0.000 0.000 21 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 21 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 21 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 21 F HN 0.000 8.712 8.300 0.687 0.000 0.000