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 1ieo_8_A DATA FIRST_RESID 1 DATA SEQUENCE VGVccGYKLc HXc 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 V HA 0.000 4.127 4.120 0.012 0.000 0.244 1 V C 0.000 176.103 176.094 0.016 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 G N 1.013 109.822 108.800 0.015 0.000 2.598 2 G HA2 -0.158 3.809 3.960 0.012 0.000 0.244 2 G HA3 -0.158 3.810 3.960 0.013 0.000 0.244 2 G C -1.085 173.827 174.900 0.020 0.000 1.302 2 G CA -0.660 44.449 45.100 0.015 0.000 0.903 2 G HN -0.481 7.817 8.290 0.014 0.000 0.575 3 V N -0.117 119.807 119.914 0.017 0.000 3.264 3 V HA 0.196 4.502 4.120 0.024 -0.172 0.304 3 V C -0.969 175.145 176.094 0.032 0.000 1.086 3 V CA -0.394 61.917 62.300 0.019 0.000 1.090 3 V CB 1.474 33.300 31.823 0.005 0.000 1.112 3 V HN -0.138 8.059 8.190 0.013 0.000 0.472 4 c N 4.957 123.585 118.600 0.046 0.000 3.235 4 c HA 0.177 4.779 4.570 0.054 0.000 0.198 4 c C -1.875 172.269 174.090 0.091 0.000 1.527 4 c CA -0.533 55.840 56.329 0.072 0.000 1.167 4 c CB -0.853 41.715 42.510 0.097 0.000 1.938 4 c HN 0.159 8.409 8.230 0.033 0.000 0.593 5 c N 2.317 120.940 118.600 0.039 0.000 2.514 5 c HA 0.084 4.658 4.570 0.007 0.000 0.392 5 c C 0.630 174.760 174.090 0.065 0.000 1.294 5 c CA 0.440 56.784 56.329 0.024 0.000 1.957 5 c CB -0.496 42.004 42.510 -0.017 0.000 2.541 5 c HN 0.136 8.380 8.230 0.023 0.000 0.569 6 G N 7.682 116.551 108.800 0.115 0.000 4.918 6 G HA2 0.044 4.050 3.960 0.078 0.000 0.220 6 G HA3 0.044 4.068 3.960 0.108 0.000 0.220 6 G C -1.957 173.070 174.900 0.211 0.000 2.090 6 G CA 0.873 46.045 45.100 0.120 0.000 0.632 6 G HN 0.729 9.111 8.290 0.154 0.000 0.234 7 Y N -1.066 119.261 120.300 0.045 0.000 3.122 7 Y HA 0.023 4.596 4.550 0.038 0.000 0.141 7 Y C -1.470 174.448 175.900 0.031 0.000 0.952 7 Y CA 1.497 59.627 58.100 0.050 0.000 1.885 7 Y CB 0.794 39.312 38.460 0.097 0.000 1.325 7 Y HN -0.656 7.707 8.280 0.139 0.000 0.247 8 K N -2.135 118.133 120.400 -0.221 0.000 3.035 8 K HA 0.000 4.171 4.320 -0.248 0.000 0.186 8 K C -1.796 174.766 176.600 -0.063 0.000 1.903 8 K CA 0.285 56.394 56.287 -0.297 0.000 1.445 8 K CB 0.538 32.666 32.500 -0.619 0.000 2.187 8 K HN -0.125 8.253 8.250 0.214 0.000 0.619 9 L N 0.730 122.006 121.223 0.088 0.000 2.334 9 L HA 0.156 4.455 4.340 -0.069 0.000 0.275 9 L C -0.942 175.725 176.870 -0.338 0.000 1.036 9 L CA -0.799 54.014 54.840 -0.044 0.000 0.807 9 L CB 1.180 43.284 42.059 0.075 0.000 1.231 9 L HN -0.512 7.930 8.230 0.353 0.000 0.438 10 c N 1.163 119.513 118.600 -0.418 0.000 2.364 10 c HA 0.185 4.532 4.570 -0.372 0.000 0.356 10 c C -0.698 172.950 174.090 -0.737 0.000 1.201 10 c CA -0.203 55.850 56.329 -0.461 0.000 2.227 10 c CB 0.670 43.073 42.510 -0.178 0.000 2.387 10 c HN 0.332 8.403 8.230 -0.264 0.000 0.546 13 c N 0.000 118.652 118.600 0.086 0.000 0.000 13 c HA 0.000 4.592 4.570 0.037 0.000 0.000 13 c CA 0.000 56.351 56.329 0.037 0.000 0.000 13 c CB 0.000 42.526 42.510 0.027 0.000 0.000 13 c HN 0.000 8.320 8.230 0.150 0.000 0.000