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 1xoo_6_A DATA FIRST_RESID 1 DATA SEQUENCE SLFGAIAGFI ENGWEGMIDG 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 S HA 0.000 4.506 4.470 0.060 0.000 0.327 1 S C 0.000 174.656 174.600 0.093 0.000 1.055 1 S CA 0.000 58.248 58.200 0.080 0.000 1.107 1 S CB 0.000 63.262 63.200 0.103 0.000 0.593 2 L N 1.078 122.354 121.223 0.089 0.000 2.131 2 L HA -0.208 4.157 4.340 0.041 0.000 0.210 2 L C 1.229 178.147 176.870 0.080 0.000 1.092 2 L CA 2.286 57.166 54.840 0.067 0.000 0.759 2 L CB 0.033 42.123 42.059 0.053 0.000 0.903 2 L HN 0.454 8.735 8.230 0.085 0.000 0.435 3 F N -1.331 118.620 119.950 0.002 0.000 2.095 3 F HA -0.345 4.182 4.527 -0.001 0.000 0.298 3 F C 1.536 177.340 175.800 0.007 0.000 1.104 3 F CA 3.248 61.248 58.000 -0.000 0.000 1.232 3 F CB -0.330 38.665 39.000 -0.008 0.000 0.987 3 F HN -0.059 8.391 8.300 0.277 0.016 0.475 4 G N -2.409 106.533 108.800 0.237 0.000 2.469 4 G HA2 -0.517 3.540 3.960 0.162 0.000 0.219 4 G HA3 -0.517 3.543 3.960 0.120 -0.028 0.219 4 G C 0.501 175.448 174.900 0.078 0.000 1.150 4 G CA 2.052 47.237 45.100 0.141 0.000 0.763 4 G HN -0.072 8.314 8.290 0.269 0.065 0.561 5 A N 0.580 123.432 122.820 0.054 0.000 1.969 5 A HA -0.144 4.212 4.320 0.059 0.000 0.218 5 A C 1.311 178.915 177.584 0.034 0.000 1.169 5 A CA 2.075 54.135 52.037 0.038 0.000 0.635 5 A CB -0.672 18.335 19.000 0.011 0.000 0.810 5 A HN -0.477 7.621 8.150 0.061 0.089 0.445 6 I N -1.272 119.272 120.570 -0.043 0.000 2.402 6 I HA -0.374 3.796 4.170 -0.001 0.000 0.221 6 I C 1.679 177.760 176.117 -0.060 0.000 1.059 6 I CA 2.797 64.038 61.300 -0.098 0.000 1.371 6 I CB 0.072 37.886 38.000 -0.310 0.000 1.182 6 I HN -0.383 7.686 8.210 -0.081 0.093 0.403 7 A N -1.497 121.177 122.820 -0.243 0.000 1.917 7 A HA -0.318 3.853 4.320 -0.248 0.000 0.219 7 A C 2.135 179.680 177.584 -0.065 0.000 1.182 7 A CA 3.378 55.300 52.037 -0.191 0.000 0.633 7 A CB -0.941 17.971 19.000 -0.145 0.000 0.819 7 A HN 0.212 8.100 8.150 -0.437 0.000 0.448 8 G N -2.846 105.965 108.800 0.019 0.000 2.471 8 G HA2 -0.190 3.901 3.960 0.028 0.000 0.219 8 G HA3 -0.190 3.899 3.960 0.070 -0.086 0.219 8 G C 0.534 175.477 174.900 0.072 0.000 1.125 8 G CA 0.833 45.962 45.100 0.047 0.000 0.775 8 G HN -0.319 7.896 8.290 0.033 0.095 0.548 9 F N 1.921 121.860 119.950 -0.018 0.000 2.098 9 F HA -0.141 4.394 4.527 0.013 0.000 0.294 9 F C 0.480 176.294 175.800 0.022 0.000 1.107 9 F CA 0.916 58.916 58.000 -0.001 0.000 1.234 9 F CB 0.933 39.925 39.000 -0.013 0.000 1.002 9 F HN -0.677 7.597 8.300 0.198 0.145 0.472 10 I N 0.299 120.518 120.570 -0.585 0.000 2.208 10 I HA -0.672 3.021 4.170 -0.905 -0.066 0.245 10 I C 2.162 178.129 176.117 -0.250 0.000 1.097 10 I CA 4.254 65.207 61.300 -0.579 0.000 1.363 10 I CB -0.122 37.629 38.000 -0.414 0.000 1.051 10 I HN -0.517 7.499 8.210 -0.199 0.074 0.413 11 E N -1.659 118.451 120.200 -0.148 0.000 2.501 11 E HA -0.322 4.041 4.350 0.022 0.000 0.203 11 E C 0.676 177.272 176.600 -0.008 0.000 1.072 11 E CA 2.618 58.999 56.400 -0.031 0.000 0.885 11 E CB -0.531 29.158 29.700 -0.018 0.000 0.813 11 E HN 0.375 8.534 8.360 -0.152 0.109 0.556 12 N N -2.392 116.267 118.700 -0.069 0.000 2.804 12 N HA 0.090 4.826 4.740 -0.006 0.000 0.250 12 N C 1.128 176.578 175.510 -0.100 0.000 1.024 12 N CA 1.310 54.332 53.050 -0.046 0.000 0.995 12 N CB 2.557 41.035 38.487 -0.014 0.000 1.690 12 N HN -0.245 7.821 8.380 -0.176 0.208 0.515 13 G N -0.644 107.983 108.800 -0.287 0.000 2.744 13 G HA2 -0.029 3.888 3.960 -0.071 0.000 0.211 13 G HA3 -0.029 3.695 3.960 -0.393 0.000 0.211 13 G C 0.695 175.419 174.900 -0.292 0.000 1.143 13 G CA 0.487 45.407 45.100 -0.300 0.000 0.788 13 G HN 0.452 8.400 8.290 -0.416 0.092 0.534 14 W N 2.867 123.863 121.300 -0.507 0.000 2.317 14 W HA -0.309 4.168 4.660 -0.305 0.000 0.318 14 W C 1.038 177.470 176.519 -0.146 0.000 1.227 14 W CA 2.769 59.932 57.345 -0.302 0.000 1.269 14 W CB 0.047 29.364 29.460 -0.238 0.000 1.155 14 W HN 0.132 8.041 8.180 -0.184 0.160 0.484 15 E N -3.323 116.771 120.200 -0.177 0.000 2.274 15 E HA -0.238 3.708 4.350 -0.674 0.000 0.194 15 E C 2.707 179.185 176.600 -0.204 0.000 0.996 15 E CA 1.851 58.029 56.400 -0.370 0.000 0.840 15 E CB -0.284 29.232 29.700 -0.306 0.000 0.772 15 E HN -0.309 8.023 8.360 -0.048 0.000 0.491 16 G N -1.987 106.756 108.800 -0.094 0.000 2.813 16 G HA2 -0.022 3.907 3.960 -0.053 0.000 0.209 16 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.209 16 G C 0.523 175.420 174.900 -0.005 0.000 1.150 16 G CA 0.424 45.501 45.100 -0.037 0.000 0.785 16 G HN -0.659 7.549 8.290 -0.072 0.039 0.535 17 M N -1.910 117.691 119.600 0.003 0.000 2.504 17 M HA 0.248 4.902 4.480 0.057 -0.140 0.370 17 M C -0.100 176.223 176.300 0.039 0.000 1.110 17 M CA -1.928 53.410 55.300 0.063 0.000 0.938 17 M CB 0.704 33.406 32.600 0.170 0.000 1.460 17 M HN -0.300 7.784 8.290 -0.030 0.188 0.535 18 I N -0.971 119.559 120.570 -0.067 0.000 2.361 18 I HA -0.296 3.852 4.170 -0.037 0.000 0.251 18 I C 0.346 176.449 176.117 -0.023 0.000 1.133 18 I CA 1.561 62.804 61.300 -0.096 0.000 1.413 18 I CB 0.021 37.869 38.000 -0.253 0.000 1.073 18 I HN -0.479 7.658 8.210 -0.122 0.000 0.424 19 D N -4.018 116.371 120.400 -0.019 0.000 3.044 19 D HA -0.247 4.389 4.640 -0.007 0.000 0.223 19 D C -0.063 176.236 176.300 -0.001 0.000 1.191 19 D CA 1.077 55.077 54.000 -0.000 0.000 0.881 19 D CB -0.262 40.552 40.800 0.023 0.000 1.115 19 D HN -0.018 8.298 8.370 -0.028 0.038 0.408 20 G N 0.000 108.793 108.800 -0.011 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 20 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 20 G HN 0.000 8.163 8.290 -0.025 0.112 0.000