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 1wo0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWcFRVcYRG IcYRRcR 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 K HA 0.000 4.427 4.320 0.179 0.000 0.191 1 K C 0.000 176.778 176.600 0.297 0.000 0.988 1 K CA 0.000 56.398 56.287 0.185 0.000 0.838 1 K CB 0.000 32.571 32.500 0.119 0.000 1.064 2 W N 4.237 125.604 121.300 0.112 0.000 3.256 2 W HA 0.223 4.932 4.660 0.081 0.000 0.324 2 W C -2.485 174.151 176.519 0.195 0.000 1.196 2 W CA 0.453 57.873 57.345 0.125 0.000 1.206 2 W CB 2.036 31.570 29.460 0.124 0.000 1.385 2 W HN 0.080 8.483 8.180 0.371 0.000 0.522 3 c N 4.021 122.341 118.600 -0.468 0.000 2.403 3 c HA 0.622 4.954 4.570 -0.634 -0.142 0.361 3 c C -0.590 172.889 174.090 -1.018 0.000 1.274 3 c CA -1.043 54.893 56.329 -0.655 0.000 2.433 3 c CB 1.004 43.276 42.510 -0.395 0.000 2.323 3 c HN 0.212 8.318 8.230 -0.208 0.000 0.614 4 F N -3.288 116.272 119.950 -0.650 0.000 2.719 4 F HA 0.343 4.471 4.527 -0.665 0.000 0.309 4 F C -2.763 172.883 175.800 -0.258 0.000 1.138 4 F CA -1.796 55.842 58.000 -0.603 0.000 0.943 4 F CB 1.800 40.380 39.000 -0.701 0.000 1.304 4 F HN 0.749 8.242 8.300 -1.346 0.000 0.445 5 R N 2.252 122.760 120.500 0.014 0.000 2.254 5 R HA 0.442 4.928 4.340 -0.065 -0.185 0.318 5 R C -0.899 175.448 176.300 0.077 0.000 1.031 5 R CA -0.952 55.145 56.100 -0.004 0.000 0.905 5 R CB 0.914 31.203 30.300 -0.019 0.000 1.050 5 R HN 0.223 8.513 8.270 0.033 0.000 0.456 6 V N 4.544 124.458 119.914 0.000 0.000 3.074 6 V HA 0.543 4.689 4.120 0.043 0.000 0.314 6 V C -2.032 173.737 176.094 -0.540 0.000 1.117 6 V CA -2.119 60.162 62.300 -0.032 0.000 1.014 6 V CB 4.018 36.056 31.823 0.358 0.000 1.057 6 V HN 0.713 8.759 8.190 -0.060 0.109 0.438 7 c N -0.501 117.906 118.600 -0.321 0.000 3.161 7 c HA 0.833 5.107 4.570 -0.722 -0.137 0.330 7 c C -0.793 173.333 174.090 0.060 0.000 1.396 7 c CA -1.617 54.498 56.329 -0.356 0.000 1.536 7 c CB 3.643 46.053 42.510 -0.167 0.000 1.978 7 c HN 0.200 8.386 8.230 -0.073 0.000 0.454 8 Y N -0.574 119.681 120.300 -0.076 0.000 2.660 8 Y HA 0.043 4.626 4.550 0.055 0.000 0.244 8 Y C -1.432 174.490 175.900 0.036 0.000 1.945 8 Y CA -0.492 57.645 58.100 0.061 0.000 1.013 8 Y CB 1.817 40.407 38.460 0.216 0.000 3.225 8 Y HN 0.619 8.842 8.280 0.042 0.082 0.316 9 R N 2.683 123.303 120.500 0.200 0.000 3.072 9 R HA -0.220 4.115 4.340 -0.010 0.000 0.220 9 R C 0.635 176.985 176.300 0.084 0.000 1.627 9 R CA 0.714 56.867 56.100 0.090 0.000 1.079 9 R CB -2.507 27.889 30.300 0.161 0.000 1.217 9 R HN 0.450 9.041 8.270 0.536 0.000 0.615 10 G N 2.776 111.598 108.800 0.036 0.000 2.258 10 G HA2 -0.431 3.532 3.960 0.004 0.000 0.274 10 G HA3 -0.431 3.544 3.960 0.025 0.000 0.274 10 G C -1.411 173.514 174.900 0.042 0.000 1.021 10 G CA 0.514 45.629 45.100 0.025 0.000 0.798 10 G HN 0.499 8.771 8.290 0.005 0.021 0.507 11 I N -0.762 119.848 120.570 0.066 0.000 2.607 11 I HA 0.257 4.456 4.170 0.047 0.000 0.290 11 I C -2.224 173.866 176.117 -0.045 0.000 1.129 11 I CA -1.138 60.207 61.300 0.075 0.000 1.042 11 I CB 2.298 40.404 38.000 0.176 0.000 1.242 11 I HN -0.835 7.283 8.210 0.083 0.143 0.421 12 c N 6.506 125.025 118.600 -0.135 0.000 2.719 12 c HA 0.795 4.967 4.570 -0.882 -0.130 0.327 12 c C -0.565 173.315 174.090 -0.350 0.000 1.238 12 c CA -1.729 54.321 56.329 -0.465 0.000 1.727 12 c CB 3.245 45.605 42.510 -0.249 0.000 2.256 12 c HN 0.335 8.540 8.230 -0.042 0.000 0.489 13 Y N -2.161 118.134 120.300 -0.008 0.000 2.871 13 Y HA 0.319 4.840 4.550 -0.049 0.000 0.331 13 Y C -2.610 173.234 175.900 -0.094 0.000 1.378 13 Y CA -2.054 56.015 58.100 -0.051 0.000 1.079 13 Y CB 1.268 39.691 38.460 -0.062 0.000 1.441 13 Y HN 1.166 8.797 8.280 -0.916 0.100 0.446 14 R N 0.420 120.976 120.500 0.093 0.000 2.412 14 R HA 0.550 4.986 4.340 -0.157 -0.190 0.304 14 R C -0.869 175.275 176.300 -0.259 0.000 1.066 14 R CA -0.942 55.088 56.100 -0.116 0.000 0.923 14 R CB 1.464 31.694 30.300 -0.116 0.000 1.156 14 R HN 0.227 8.564 8.270 0.111 0.000 0.513 15 R N 3.133 123.332 120.500 -0.501 0.000 2.486 15 R HA 0.225 4.342 4.340 -0.372 0.000 0.286 15 R C -1.530 174.191 176.300 -0.965 0.000 0.999 15 R CA -1.543 54.186 56.100 -0.619 0.000 0.993 15 R CB 2.557 32.573 30.300 -0.474 0.000 1.084 15 R HN -0.105 7.836 8.270 -0.548 0.000 0.487 16 c N 1.875 120.173 118.600 -0.504 0.000 2.281 16 c HA 0.277 4.576 4.570 -0.452 0.000 0.323 16 c C -0.024 174.005 174.090 -0.102 0.000 1.270 16 c CA -0.709 55.420 56.329 -0.334 0.000 1.559 16 c CB -0.594 41.803 42.510 -0.188 0.000 2.239 16 c HN 0.527 8.556 8.230 -0.336 0.000 0.488 17 R N 0.000 120.559 120.500 0.098 0.000 0.000 17 R HA 0.000 4.405 4.340 0.108 0.000 0.000 17 R CA 0.000 56.211 56.100 0.186 0.000 0.000 17 R CB 0.000 30.515 30.300 0.358 0.000 0.000 17 R HN 0.000 8.374 8.270 0.174 0.000 0.000