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 1qvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRWWRF 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 R HA 0.000 4.301 4.340 -0.066 0.000 0.208 1 R C 0.000 176.203 176.300 -0.162 0.000 0.893 1 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 1 R CB 0.000 30.199 30.300 -0.168 0.000 0.687 2 R N -3.017 117.347 120.500 -0.226 0.000 3.054 2 R HA 0.086 4.356 4.340 -0.117 0.000 0.112 2 R C -0.323 175.944 176.300 -0.055 0.000 0.821 2 R CA -0.139 55.814 56.100 -0.245 0.000 2.011 2 R CB 0.284 30.305 30.300 -0.464 0.000 1.632 2 R HN -0.191 7.899 8.270 -0.168 0.079 0.493 3 W N 0.352 121.775 121.300 0.205 0.000 1.671 3 W HA 0.103 4.877 4.660 0.189 0.000 0.623 3 W C 1.816 178.572 176.519 0.395 0.000 1.691 3 W CA -1.332 56.174 57.345 0.268 0.000 1.837 3 W CB -1.218 28.364 29.460 0.205 0.000 3.103 3 W HN -0.405 7.541 8.180 -0.389 0.000 0.789 4 W N 1.481 123.145 121.300 0.606 0.000 2.322 4 W HA -0.228 4.574 4.660 0.235 0.000 0.326 4 W C -0.030 176.592 176.519 0.172 0.000 1.224 4 W CA 2.042 59.595 57.345 0.347 0.000 1.257 4 W CB 0.245 29.917 29.460 0.353 0.000 1.174 4 W HN -0.365 8.474 8.180 1.099 0.000 0.460 5 R N -3.301 117.115 120.500 -0.141 0.000 2.782 5 R HA 0.094 4.140 4.340 -0.489 0.000 0.293 5 R C -1.656 174.141 176.300 -0.839 0.000 1.333 5 R CA -0.459 55.241 56.100 -0.667 0.000 1.479 5 R CB -0.465 29.218 30.300 -1.029 0.000 1.306 5 R HN -0.294 8.145 8.270 0.283 0.000 0.654 6 F N 0.000 119.959 119.950 0.016 0.000 2.286 6 F HA 0.000 4.467 4.527 -0.021 0.047 0.279 6 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 6 F CB 0.000 39.025 39.000 0.041 0.000 1.145 6 F HN 0.000 8.363 8.300 0.105 0.000 0.574