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 3h7b_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLWGYLQYV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 L N 3.238 124.503 121.223 0.070 0.000 2.473 2 L HA 0.244 4.586 4.340 0.003 0.000 0.268 2 L C -0.334 176.647 176.870 0.185 0.000 1.215 2 L CA -0.018 54.885 54.840 0.106 0.000 0.823 2 L CB 0.330 42.426 42.059 0.062 0.000 1.099 2 L HN 0.775 nan 8.230 nan 0.000 0.483 3 W N 1.472 122.775 121.300 0.005 0.000 2.218 3 W HA 0.345 5.005 4.660 0.000 0.000 0.326 3 W C 0.841 177.356 176.519 -0.007 0.000 1.276 3 W CA -1.013 56.351 57.345 0.031 0.000 1.210 3 W CB 0.966 30.450 29.460 0.040 0.000 1.143 3 W HN 0.458 nan 8.180 nan 0.000 0.563 4 G N 3.425 112.127 108.800 -0.162 0.000 3.453 4 G HA2 0.049 4.011 3.960 0.003 0.000 0.263 4 G HA3 0.049 4.011 3.960 0.003 0.000 0.263 4 G C -1.006 173.354 174.900 -0.899 0.000 1.060 4 G CA -0.041 44.771 45.100 -0.481 0.000 0.793 4 G HN 0.360 nan 8.290 nan 0.000 0.532 5 Y N 0.220 119.918 120.300 -1.004 0.000 2.477 5 Y HA 0.453 5.004 4.550 0.002 0.000 0.340 5 Y C 0.019 175.199 175.900 -1.201 0.000 0.987 5 Y CA -0.977 56.579 58.100 -0.906 0.000 1.127 5 Y CB 0.579 38.666 38.460 -0.621 0.000 1.139 5 Y HN -0.092 nan 8.280 nan 0.000 0.637 6 L N 1.544 122.298 121.223 -0.781 0.000 2.456 6 L HA 0.412 4.754 4.340 0.003 0.000 0.257 6 L C -0.105 176.491 176.870 -0.456 0.000 1.162 6 L CA 0.142 54.604 54.840 -0.631 0.000 0.808 6 L CB 0.651 42.454 42.059 -0.428 0.000 1.136 6 L HN 0.305 nan 8.230 nan 0.000 0.466 7 Q N 0.383 119.969 119.800 -0.357 0.000 2.416 7 Q HA 0.328 4.670 4.340 0.003 0.000 0.281 7 Q C -1.669 174.174 176.000 -0.262 0.000 1.067 7 Q CA -0.734 54.896 55.803 -0.288 0.000 0.809 7 Q CB 2.202 30.899 28.738 -0.068 0.000 1.418 7 Q HN 0.351 nan 8.270 nan 0.000 0.411 8 Y N -0.076 120.224 120.300 -0.000 0.000 2.301 8 Y HA 0.257 4.809 4.550 0.004 0.000 0.325 8 Y C 1.075 176.987 175.900 0.020 0.000 1.203 8 Y CA -0.564 57.540 58.100 0.006 0.000 1.255 8 Y CB 0.561 39.022 38.460 0.000 0.000 1.232 8 Y HN 0.347 nan 8.280 nan 0.000 0.501 9 V N 0.000 120.020 119.914 0.177 0.000 2.409 9 V HA 0.000 4.122 4.120 0.003 0.000 0.244 9 V CA 0.000 62.367 62.300 0.112 0.000 1.235 9 V CB 0.000 31.873 31.823 0.083 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556