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 1xv7_7_A DATA FIRST_RESID 1 DATA SEQUENCE FQWQRNIRKV R 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 F HA 0.000 4.464 4.527 -0.105 0.000 0.279 1 F C 0.000 175.771 175.800 -0.049 0.000 0.967 1 F CA 0.000 57.907 58.000 -0.155 0.000 1.383 1 F CB 0.000 38.753 39.000 -0.412 0.000 1.145 2 Q N 4.302 124.218 119.800 0.193 0.000 2.771 2 Q HA 0.230 4.632 4.340 0.104 0.000 0.239 2 Q C -1.312 174.948 176.000 0.433 0.000 1.231 2 Q CA -0.306 55.618 55.803 0.202 0.000 1.056 2 Q CB 0.235 29.045 28.738 0.121 0.000 1.284 2 Q HN 0.242 8.647 8.270 0.226 0.000 0.558 3 W N 2.496 123.939 121.300 0.237 0.000 2.316 3 W HA 0.259 4.999 4.660 0.134 0.000 0.339 3 W C -0.238 176.351 176.519 0.117 0.000 1.002 3 W CA -2.303 55.160 57.345 0.197 0.000 1.465 3 W CB -0.493 29.131 29.460 0.272 0.000 1.300 3 W HN 0.483 9.002 8.180 0.564 0.000 0.378 4 Q N 6.866 126.777 119.800 0.185 0.000 3.179 4 Q HA -0.059 4.349 4.340 0.113 0.000 0.328 4 Q C -0.307 175.718 176.000 0.040 0.000 1.336 4 Q CA -0.400 55.462 55.803 0.098 0.000 0.939 4 Q CB -0.479 28.298 28.738 0.065 0.000 1.658 4 Q HN 0.489 8.863 8.270 0.173 0.000 0.486 5 R N -1.247 119.284 120.500 0.051 0.000 3.387 5 R HA -0.395 3.945 4.340 0.000 0.000 0.254 5 R C -1.416 174.839 176.300 -0.075 0.000 1.006 5 R CA 1.322 57.420 56.100 -0.003 0.000 0.677 5 R CB -1.942 28.372 30.300 0.023 0.000 1.063 5 R HN -0.211 8.054 8.270 0.131 0.084 0.453 6 N N -1.069 117.538 118.700 -0.155 0.000 2.675 6 N HA 0.214 4.873 4.740 -0.134 0.000 0.254 6 N C -1.210 174.122 175.510 -0.296 0.000 1.224 6 N CA 0.052 53.000 53.050 -0.170 0.000 0.777 6 N CB 0.963 39.384 38.487 -0.109 0.000 1.256 6 N HN -0.074 8.167 8.380 -0.184 0.028 0.531 7 I N 0.468 120.848 120.570 -0.318 0.000 3.626 7 I HA 0.149 4.090 4.170 -0.382 0.000 0.256 7 I C 0.410 176.396 176.117 -0.219 0.000 1.105 7 I CA 0.281 61.348 61.300 -0.389 0.000 1.656 7 I CB 1.034 38.627 38.000 -0.678 0.000 1.672 7 I HN -0.181 7.882 8.210 -0.244 0.000 0.421 8 R N -0.015 120.384 120.500 -0.169 0.000 3.525 8 R HA -0.274 4.015 4.340 -0.085 0.000 0.276 8 R C -1.253 174.999 176.300 -0.081 0.000 1.116 8 R CA 0.704 56.743 56.100 -0.102 0.000 0.745 8 R CB -1.045 29.205 30.300 -0.082 0.000 1.185 8 R HN -0.082 8.073 8.270 -0.191 0.000 0.454 9 K N -1.215 119.134 120.400 -0.085 0.000 3.123 9 K HA 0.229 4.524 4.320 -0.043 0.000 0.209 9 K C -0.324 176.256 176.600 -0.033 0.000 1.132 9 K CA -0.504 55.750 56.287 -0.055 0.000 0.992 9 K CB 0.462 32.928 32.500 -0.058 0.000 0.773 9 K HN -0.246 7.936 8.250 -0.113 0.000 0.458 10 V N -1.697 118.201 119.914 -0.027 0.000 1.984 10 V HA 0.216 4.336 4.120 0.000 0.000 0.272 10 V C -0.805 175.286 176.094 -0.006 0.000 1.706 10 V CA 0.170 62.464 62.300 -0.009 0.000 1.644 10 V CB -1.882 29.938 31.823 -0.005 0.000 1.509 10 V HN -0.119 8.048 8.190 -0.037 0.000 0.511 11 R N 0.000 120.496 120.500 -0.006 0.000 0.000 11 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 11 R CA 0.000 56.097 56.100 -0.005 0.000 0.000 11 R CB 0.000 30.295 30.300 -0.008 0.000 0.000 11 R HN 0.000 8.178 8.270 -0.007 0.088 0.000