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_D DATA FIRST_RESID 68 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 68 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 68 A C 0.000 177.581 177.584 -0.006 0.000 1.274 68 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 68 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 69 K N 0.918 121.315 120.400 -0.004 0.000 2.127 69 K HA -0.269 4.049 4.320 -0.004 0.000 0.208 69 K C 0.682 177.279 176.600 -0.004 0.000 1.047 69 K CA 2.058 58.343 56.287 -0.004 0.000 0.927 69 K CB -0.248 32.251 32.500 -0.003 0.000 0.716 69 K HN 0.425 8.673 8.250 -0.004 0.000 0.450 70 A N -3.138 119.679 122.820 -0.005 0.000 2.218 70 A HA 0.229 4.546 4.320 -0.004 0.000 0.209 70 A C 0.399 177.979 177.584 -0.007 0.000 1.168 70 A CA 0.177 52.212 52.037 -0.005 0.000 0.804 70 A CB -0.071 18.927 19.000 -0.004 0.000 0.834 70 A HN -0.101 8.024 8.150 -0.005 0.023 0.482 71 A N -0.553 122.262 122.820 -0.008 0.000 1.877 71 A HA -0.321 3.991 4.320 -0.013 0.000 0.216 71 A C 1.337 178.914 177.584 -0.012 0.000 1.186 71 A CA 2.969 54.999 52.037 -0.011 0.000 0.620 71 A CB -0.643 18.350 19.000 -0.011 0.000 0.822 71 A HN -0.011 7.934 8.150 -0.007 0.200 0.443 72 A N -3.321 119.493 122.820 -0.010 0.000 2.070 72 A HA -0.225 4.088 4.320 -0.012 0.000 0.220 72 A C 1.613 179.191 177.584 -0.009 0.000 1.159 72 A CA 2.279 54.310 52.037 -0.010 0.000 0.656 72 A CB -0.955 18.040 19.000 -0.008 0.000 0.800 72 A HN 0.543 8.688 8.150 -0.009 0.000 0.453 73 A N -3.062 119.754 122.820 -0.008 0.000 1.975 73 A HA -0.028 4.289 4.320 -0.005 0.000 0.215 73 A C 1.017 178.596 177.584 -0.008 0.000 1.170 73 A CA 1.889 53.923 52.037 -0.006 0.000 0.656 73 A CB -0.328 18.670 19.000 -0.004 0.000 0.821 73 A HN -0.527 7.584 8.150 -0.008 0.034 0.449 74 A N -0.873 121.940 122.820 -0.011 0.000 1.861 74 A HA -0.035 4.278 4.320 -0.011 0.000 0.212 74 A C 1.881 179.450 177.584 -0.024 0.000 1.199 74 A CA 2.403 54.431 52.037 -0.015 0.000 0.613 74 A CB 0.221 19.212 19.000 -0.015 0.000 0.846 74 A HN -0.593 7.436 8.150 -0.012 0.114 0.446 75 I N -2.810 117.744 120.570 -0.027 0.000 2.252 75 I HA -0.425 3.715 4.170 -0.050 0.000 0.245 75 I C 2.019 178.114 176.117 -0.037 0.000 1.102 75 I CA 3.184 64.462 61.300 -0.038 0.000 1.385 75 I CB -0.843 37.137 38.000 -0.033 0.000 1.064 75 I HN 0.603 8.800 8.210 -0.022 0.000 0.414 76 K N -1.222 119.162 120.400 -0.025 0.000 2.296 76 K HA -0.218 4.087 4.320 -0.024 0.000 0.200 76 K C 1.214 177.804 176.600 -0.018 0.000 1.048 76 K CA 2.604 58.879 56.287 -0.021 0.000 0.966 76 K CB -0.438 32.054 32.500 -0.014 0.000 0.754 76 K HN -0.370 7.867 8.250 -0.021 0.000 0.466 77 A N 0.097 122.907 122.820 -0.016 0.000 1.841 77 A HA -0.106 4.212 4.320 -0.003 0.000 0.214 77 A C 1.619 179.189 177.584 -0.023 0.000 1.195 77 A CA 2.393 54.425 52.037 -0.010 0.000 0.611 77 A CB -0.229 18.770 19.000 -0.002 0.000 0.835 77 A HN -0.450 7.669 8.150 -0.017 0.021 0.443 78 I N -1.163 119.378 120.570 -0.047 0.000 2.315 78 I HA -0.336 3.790 4.170 -0.074 0.000 0.248 78 I C 1.751 177.778 176.117 -0.150 0.000 1.117 78 I CA 1.214 62.455 61.300 -0.098 0.000 1.404 78 I CB -0.676 37.254 38.000 -0.116 0.000 1.071 78 I HN -0.091 8.095 8.210 -0.041 0.000 0.419 79 A N -1.645 121.108 122.820 -0.111 0.000 2.015 79 A HA -0.215 4.010 4.320 -0.158 0.000 0.219 79 A C 1.636 179.180 177.584 -0.067 0.000 1.163 79 A CA 3.133 55.106 52.037 -0.107 0.000 0.646 79 A CB -0.873 18.082 19.000 -0.075 0.000 0.806 79 A HN 0.637 8.628 8.150 -0.083 0.110 0.448 80 A N -0.650 122.147 122.820 -0.038 0.000 1.930 80 A HA -0.165 4.151 4.320 -0.006 0.000 0.215 80 A C 2.036 179.631 177.584 0.018 0.000 1.176 80 A CA 2.456 54.488 52.037 -0.008 0.000 0.632 80 A CB -0.495 18.504 19.000 -0.002 0.000 0.819 80 A HN -0.565 7.423 8.150 -0.041 0.137 0.445 81 I N -0.621 119.964 120.570 0.025 0.000 2.226 81 I HA -0.591 3.645 4.170 0.109 0.000 0.245 81 I C 1.790 178.026 176.117 0.198 0.000 1.100 81 I CA 4.324 65.686 61.300 0.104 0.000 1.374 81 I CB -0.038 38.033 38.000 0.118 0.000 1.057 81 I HN 0.094 8.301 8.210 -0.005 0.000 0.413 82 I N -0.128 120.439 120.570 -0.006 0.000 2.151 82 I HA -0.664 3.623 4.170 0.195 0.000 0.243 82 I C 1.664 177.847 176.117 0.111 0.000 1.080 82 I CA 4.360 65.630 61.300 -0.050 0.000 1.339 82 I CB -0.523 37.265 38.000 -0.353 0.000 1.039 82 I HN 0.529 8.543 8.210 -0.141 0.112 0.409 83 K N 0.586 121.013 120.400 0.044 0.000 2.160 83 K HA -0.308 4.038 4.320 0.044 0.000 0.206 83 K C 0.879 177.521 176.600 0.070 0.000 1.047 83 K CA 2.758 59.072 56.287 0.047 0.000 0.930 83 K CB -0.553 31.959 32.500 0.020 0.000 0.720 83 K HN -0.406 7.846 8.250 0.003 0.000 0.450 84 A N -2.793 120.083 122.820 0.092 0.000 1.943 84 A HA 0.022 4.377 4.320 0.058 0.000 0.213 84 A C 1.524 179.169 177.584 0.101 0.000 1.181 84 A CA 1.058 53.146 52.037 0.084 0.000 0.653 84 A CB 0.231 19.276 19.000 0.074 0.000 0.833 84 A HN -0.584 7.492 8.150 0.106 0.138 0.451 85 G N -1.170 107.743 108.800 0.187 0.000 2.499 85 G HA2 -0.155 3.812 3.960 0.012 0.000 0.213 85 G HA3 -0.155 3.900 3.960 0.159 0.000 0.213 85 G C 0.425 175.390 174.900 0.108 0.000 1.230 85 G CA 0.005 45.181 45.100 0.126 0.000 0.813 85 G HN 0.180 8.459 8.290 0.285 0.182 0.542 86 G N 0.448 109.397 108.800 0.248 0.000 2.467 86 G HA2 -0.319 3.741 3.960 0.166 0.000 0.242 86 G HA3 -0.319 3.697 3.960 0.094 0.000 0.242 86 G C -0.704 174.318 174.900 0.203 0.000 1.127 86 G CA -0.459 44.746 45.100 0.175 0.000 0.924 86 G HN -0.378 8.146 8.290 0.390 0.000 0.499 87 F N 0.000 119.950 119.950 -0.000 0.000 0.000 87 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 87 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 87 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 87 F HN 0.000 8.700 8.300 0.667 0.000 0.000