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 2jo4_1_C DATA FIRST_RESID 46 DATA SEQUENCE AKAAAAAIKA IAAIIKAGGY 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 4.320 4.320 0.000 0.000 0.244 46 A C 0.000 177.585 177.584 0.001 0.000 1.274 46 A CA 0.000 52.037 52.037 0.000 0.000 0.836 46 A CB 0.000 19.000 19.000 0.000 0.000 0.831 47 K N 1.171 121.572 120.400 0.001 0.000 2.152 47 K HA -0.215 4.106 4.320 0.002 0.000 0.206 47 K C 0.807 177.409 176.600 0.002 0.000 1.048 47 K CA 1.601 57.889 56.287 0.002 0.000 0.933 47 K CB -0.274 32.227 32.500 0.002 0.000 0.721 47 K HN 0.281 8.532 8.250 0.001 0.000 0.447 48 A N -1.664 121.158 122.820 0.002 0.000 2.186 48 A HA -0.147 4.175 4.320 0.004 0.000 0.219 48 A C 0.648 178.234 177.584 0.004 0.000 1.159 48 A CA 1.081 53.120 52.037 0.003 0.000 0.680 48 A CB -0.382 18.620 19.000 0.003 0.000 0.787 48 A HN 0.043 8.170 8.150 0.002 0.024 0.467 49 A N -0.878 121.944 122.820 0.003 0.000 1.839 49 A HA -0.247 4.074 4.320 0.003 0.000 0.213 49 A C 0.625 178.211 177.584 0.004 0.000 1.274 49 A CA 2.519 54.558 52.037 0.003 0.000 0.608 49 A CB -0.417 18.584 19.000 0.002 0.000 0.920 49 A HN -0.278 7.664 8.150 0.002 0.210 0.465 50 A N -4.780 118.043 122.820 0.004 0.000 2.324 50 A HA -0.009 4.314 4.320 0.006 0.000 0.240 50 A C -0.919 176.668 177.584 0.005 0.000 1.347 50 A CA 0.145 52.185 52.037 0.005 0.000 1.036 50 A CB -1.825 17.177 19.000 0.004 0.000 0.917 50 A HN 0.416 8.568 8.150 0.003 0.000 0.519 51 A N -3.325 119.498 122.820 0.006 0.000 2.141 51 A HA 0.300 4.624 4.320 0.006 0.000 0.201 51 A C 0.178 177.766 177.584 0.007 0.000 1.344 51 A CA 0.894 52.934 52.037 0.006 0.000 0.971 51 A CB 1.195 20.198 19.000 0.005 0.000 1.035 51 A HN -0.248 7.729 8.150 0.005 0.177 0.480 52 A N -0.343 122.482 122.820 0.008 0.000 1.944 52 A HA 0.342 4.669 4.320 0.012 0.000 0.207 52 A C 1.333 178.925 177.584 0.013 0.000 1.265 52 A CA 1.302 53.345 52.037 0.011 0.000 0.712 52 A CB 0.862 19.868 19.000 0.010 0.000 0.915 52 A HN -0.446 7.709 8.150 0.007 0.000 0.470 53 I N -1.681 118.896 120.570 0.011 0.000 2.335 53 I HA -0.393 3.786 4.170 0.015 0.000 0.251 53 I C 1.522 177.648 176.117 0.015 0.000 1.129 53 I CA 1.575 62.883 61.300 0.012 0.000 1.402 53 I CB -0.818 37.187 38.000 0.008 0.000 1.069 53 I HN 0.250 8.466 8.210 0.009 0.000 0.424 54 K N 0.348 120.756 120.400 0.013 0.000 1.978 54 K HA -0.345 3.983 4.320 0.013 0.000 0.214 54 K C 1.221 177.831 176.600 0.016 0.000 1.049 54 K CA 3.470 59.764 56.287 0.013 0.000 0.939 54 K CB -1.262 31.244 32.500 0.010 0.000 0.721 54 K HN -0.100 8.146 8.250 0.010 0.010 0.441 55 A N -2.090 120.739 122.820 0.016 0.000 2.276 55 A HA -0.124 4.205 4.320 0.016 0.000 0.205 55 A C 0.231 177.831 177.584 0.027 0.000 1.234 55 A CA 1.750 53.797 52.037 0.018 0.000 0.797 55 A CB -1.077 17.932 19.000 0.014 0.000 0.769 55 A HN 0.302 8.460 8.150 0.013 0.000 0.491 56 I N -3.367 117.222 120.570 0.033 0.000 3.739 56 I HA 0.073 4.281 4.170 0.062 0.000 0.272 56 I C 1.091 177.244 176.117 0.059 0.000 1.167 56 I CA 0.608 61.938 61.300 0.051 0.000 1.386 56 I CB 0.912 38.940 38.000 0.046 0.000 1.490 56 I HN -0.510 7.481 8.210 0.027 0.235 0.452 57 A N 0.368 123.213 122.820 0.042 0.000 2.070 57 A HA -0.243 4.109 4.320 0.052 0.000 0.220 57 A C 1.864 179.474 177.584 0.044 0.000 1.159 57 A CA 3.252 55.314 52.037 0.042 0.000 0.656 57 A CB -0.705 18.310 19.000 0.025 0.000 0.800 57 A HN 0.788 8.842 8.150 0.031 0.115 0.453 58 A N -1.483 121.358 122.820 0.035 0.000 1.930 58 A HA -0.182 4.153 4.320 0.026 0.000 0.215 58 A C 1.723 179.324 177.584 0.029 0.000 1.176 58 A CA 2.874 54.928 52.037 0.028 0.000 0.632 58 A CB -0.626 18.386 19.000 0.018 0.000 0.819 58 A HN -0.445 7.689 8.150 0.032 0.035 0.445 59 I N -0.802 119.790 120.570 0.037 0.000 2.439 59 I HA -0.357 3.816 4.170 0.005 0.000 0.251 59 I C 1.687 177.832 176.117 0.047 0.000 1.139 59 I CA 1.917 63.234 61.300 0.029 0.000 1.438 59 I CB -0.171 37.849 38.000 0.033 0.000 1.085 59 I HN -0.342 7.800 8.210 0.041 0.092 0.427 60 I N 0.404 121.054 120.570 0.132 0.000 2.118 60 I HA -0.739 3.709 4.170 0.463 0.000 0.241 60 I C 1.747 177.945 176.117 0.136 0.000 1.070 60 I CA 4.892 66.347 61.300 0.259 0.000 1.327 60 I CB -0.614 37.529 38.000 0.238 0.000 1.034 60 I HN 0.716 8.890 8.210 0.119 0.108 0.405 61 K N -1.453 118.993 120.400 0.076 0.000 2.026 61 K HA -0.410 3.941 4.320 0.051 0.000 0.208 61 K C 2.597 179.202 176.600 0.009 0.000 1.048 61 K CA 3.306 59.618 56.287 0.041 0.000 0.929 61 K CB -0.265 32.254 32.500 0.032 0.000 0.713 61 K HN -0.736 7.560 8.250 0.076 0.000 0.439 62 A N -2.603 120.214 122.820 -0.006 0.000 1.929 62 A HA -0.051 4.257 4.320 -0.020 0.000 0.216 62 A C 2.220 179.766 177.584 -0.063 0.000 1.176 62 A CA 2.061 54.082 52.037 -0.027 0.000 0.628 62 A CB -0.485 18.502 19.000 -0.022 0.000 0.816 62 A HN -0.428 7.726 8.150 0.006 0.000 0.444 63 G N -2.289 106.446 108.800 -0.110 0.000 2.408 63 G HA2 -0.213 3.622 3.960 -0.208 0.000 0.217 63 G HA3 -0.213 3.576 3.960 -0.376 -0.054 0.217 63 G C 0.543 175.313 174.900 -0.217 0.000 1.150 63 G CA 0.167 45.127 45.100 -0.233 0.000 0.776 63 G HN -0.062 8.073 8.290 -0.081 0.107 0.542 64 G N -0.454 108.279 108.800 -0.113 0.000 2.248 64 G HA2 -0.366 3.599 3.960 0.007 0.000 0.263 64 G HA3 -0.366 3.569 3.960 -0.043 0.000 0.263 64 G C -0.521 174.390 174.900 0.018 0.000 1.082 64 G CA -0.283 44.796 45.100 -0.035 0.000 0.863 64 G HN -0.437 7.810 8.290 -0.072 0.000 0.495 65 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 65 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 65 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 65 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 65 Y HN 0.000 8.376 8.280 0.159 0.000 0.000