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_C DATA FIRST_RESID 46 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 46 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 46 A C 0.000 177.580 177.584 -0.007 0.000 1.274 46 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 46 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 47 K N 0.879 121.275 120.400 -0.006 0.000 2.160 47 K HA -0.251 4.066 4.320 -0.005 0.000 0.206 47 K C 0.890 177.487 176.600 -0.006 0.000 1.047 47 K CA 1.999 58.283 56.287 -0.005 0.000 0.930 47 K CB -0.268 32.229 32.500 -0.004 0.000 0.720 47 K HN 0.391 8.638 8.250 -0.006 0.000 0.450 48 A N -2.819 119.997 122.820 -0.006 0.000 2.169 48 A HA 0.145 4.462 4.320 -0.006 0.000 0.212 48 A C 0.725 178.304 177.584 -0.008 0.000 1.153 48 A CA 0.674 52.707 52.037 -0.007 0.000 0.756 48 A CB -0.241 18.755 19.000 -0.007 0.000 0.813 48 A HN -0.054 8.054 8.150 -0.007 0.038 0.471 49 A N -1.396 121.418 122.820 -0.010 0.000 1.930 49 A HA -0.217 4.094 4.320 -0.014 0.000 0.215 49 A C 1.457 179.033 177.584 -0.013 0.000 1.176 49 A CA 2.559 54.588 52.037 -0.013 0.000 0.632 49 A CB -0.615 18.377 19.000 -0.013 0.000 0.819 49 A HN -0.072 7.873 8.150 -0.009 0.201 0.445 50 A N -1.624 121.189 122.820 -0.010 0.000 1.851 50 A HA -0.372 3.942 4.320 -0.011 0.000 0.216 50 A C 1.401 178.980 177.584 -0.009 0.000 1.195 50 A CA 3.140 55.171 52.037 -0.009 0.000 0.622 50 A CB -0.968 18.028 19.000 -0.007 0.000 0.831 50 A HN 0.322 8.467 8.150 -0.009 0.000 0.444 51 A N -3.069 119.747 122.820 -0.007 0.000 2.125 51 A HA -0.175 4.142 4.320 -0.004 0.000 0.219 51 A C 1.217 178.797 177.584 -0.007 0.000 1.156 51 A CA 1.984 54.017 52.037 -0.005 0.000 0.671 51 A CB -0.959 18.038 19.000 -0.004 0.000 0.794 51 A HN 0.233 8.379 8.150 -0.007 0.000 0.459 52 A N -1.458 121.356 122.820 -0.010 0.000 1.843 52 A HA -0.107 4.207 4.320 -0.010 0.000 0.213 52 A C 1.702 179.276 177.584 -0.017 0.000 1.202 52 A CA 2.361 54.390 52.037 -0.013 0.000 0.607 52 A CB 0.253 19.243 19.000 -0.016 0.000 0.847 52 A HN -0.524 7.469 8.150 -0.011 0.150 0.445 53 I N -2.428 118.130 120.570 -0.020 0.000 3.059 53 I HA -0.354 3.794 4.170 -0.036 0.000 0.270 53 I C 1.886 177.991 176.117 -0.020 0.000 1.238 53 I CA 2.556 63.840 61.300 -0.027 0.000 1.478 53 I CB 0.151 38.132 38.000 -0.032 0.000 1.097 53 I HN 0.021 8.220 8.210 -0.018 0.000 0.455 54 K N -0.130 120.263 120.400 -0.012 0.000 2.365 54 K HA -0.270 4.045 4.320 -0.007 0.000 0.199 54 K C 0.736 177.335 176.600 -0.002 0.000 1.045 54 K CA 2.857 59.141 56.287 -0.007 0.000 0.962 54 K CB -0.434 32.064 32.500 -0.005 0.000 0.759 54 K HN 0.314 8.524 8.250 -0.012 0.033 0.469 55 A N -0.297 122.521 122.820 -0.002 0.000 1.835 55 A HA -0.119 4.206 4.320 0.008 0.000 0.213 55 A C 1.550 179.135 177.584 0.002 0.000 1.210 55 A CA 2.524 54.563 52.037 0.004 0.000 0.605 55 A CB 0.074 19.077 19.000 0.005 0.000 0.860 55 A HN -0.632 7.482 8.150 -0.006 0.033 0.447 56 I N -0.905 119.656 120.570 -0.014 0.000 2.315 56 I HA -0.429 3.734 4.170 -0.012 0.000 0.248 56 I C 1.713 177.801 176.117 -0.048 0.000 1.117 56 I CA 2.538 63.817 61.300 -0.035 0.000 1.404 56 I CB -0.273 37.689 38.000 -0.064 0.000 1.071 56 I HN -0.314 7.845 8.210 -0.017 0.040 0.419 57 A N -1.081 121.716 122.820 -0.039 0.000 1.972 57 A HA -0.263 4.024 4.320 -0.056 0.000 0.219 57 A C 1.772 179.358 177.584 0.004 0.000 1.169 57 A CA 3.276 55.295 52.037 -0.031 0.000 0.635 57 A CB -1.151 17.834 19.000 -0.025 0.000 0.810 57 A HN 0.630 8.638 8.150 -0.033 0.122 0.446 58 A N -1.439 121.390 122.820 0.015 0.000 1.970 58 A HA -0.149 4.189 4.320 0.030 0.000 0.216 58 A C 2.093 179.711 177.584 0.057 0.000 1.170 58 A CA 2.419 54.475 52.037 0.031 0.000 0.645 58 A CB -0.477 18.536 19.000 0.021 0.000 0.816 58 A HN -0.416 7.600 8.150 0.007 0.139 0.447 59 I N -0.845 119.768 120.570 0.072 0.000 2.353 59 I HA -0.502 3.738 4.170 0.118 0.000 0.248 59 I C 1.691 177.968 176.117 0.267 0.000 1.119 59 I CA 4.010 65.390 61.300 0.134 0.000 1.417 59 I CB 0.090 38.160 38.000 0.118 0.000 1.078 59 I HN -0.282 7.866 8.210 0.046 0.089 0.421 60 I N 0.600 121.291 120.570 0.201 0.000 2.179 60 I HA -0.620 3.982 4.170 0.720 0.000 0.242 60 I C 1.474 177.732 176.117 0.236 0.000 1.088 60 I CA 4.593 66.055 61.300 0.270 0.000 1.357 60 I CB -0.410 37.568 38.000 -0.036 0.000 1.051 60 I HN 0.614 8.752 8.210 0.067 0.112 0.409 61 K N 0.540 121.013 120.400 0.121 0.000 2.280 61 K HA -0.273 4.095 4.320 0.080 0.000 0.202 61 K C 1.021 177.666 176.600 0.075 0.000 1.047 61 K CA 2.412 58.749 56.287 0.083 0.000 0.942 61 K CB -0.609 31.921 32.500 0.050 0.000 0.739 61 K HN -0.287 7.949 8.250 0.089 0.068 0.457 62 A N -2.787 120.084 122.820 0.086 0.000 1.903 62 A HA 0.079 4.419 4.320 0.034 0.000 0.213 62 A C 1.877 179.478 177.584 0.029 0.000 1.185 62 A CA 1.381 53.451 52.037 0.054 0.000 0.628 62 A CB 0.133 19.165 19.000 0.052 0.000 0.830 62 A HN -0.487 7.580 8.150 0.116 0.152 0.446 63 G N -1.348 107.483 108.800 0.053 0.000 2.464 63 G HA2 -0.204 3.635 3.960 -0.201 0.000 0.214 63 G HA3 -0.204 3.552 3.960 -0.340 0.000 0.214 63 G C 0.661 175.498 174.900 -0.106 0.000 1.218 63 G CA 0.295 45.310 45.100 -0.142 0.000 0.794 63 G HN -0.043 8.239 8.290 0.172 0.112 0.542 64 G N 0.397 109.232 108.800 0.057 0.000 2.207 64 G HA2 -0.339 3.684 3.960 0.105 0.000 0.216 64 G HA3 -0.339 3.627 3.960 0.010 0.000 0.216 64 G C -0.431 174.533 174.900 0.106 0.000 1.053 64 G CA -0.496 44.645 45.100 0.069 0.000 0.764 64 G HN -0.238 8.180 8.290 0.213 0.000 0.495 65 F N 0.000 119.950 119.950 -0.000 0.000 0.000 65 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 65 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 65 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 65 F HN 0.000 8.698 8.300 0.663 0.000 0.000