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 1qvl_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 4.439 4.340 0.165 0.000 0.208 1 R C 0.000 176.373 176.300 0.121 0.000 0.893 1 R CA 0.000 56.232 56.100 0.220 0.000 0.921 1 R CB 0.000 30.388 30.300 0.147 0.000 0.687 2 R N 0.421 120.893 120.500 -0.046 0.000 2.193 2 R HA -0.063 4.130 4.340 -0.245 0.000 0.213 2 R C -0.479 175.760 176.300 -0.102 0.000 1.055 2 R CA 2.293 58.165 56.100 -0.381 0.000 0.995 2 R CB 0.375 29.982 30.300 -1.155 0.000 0.893 2 R HN 0.083 8.307 8.270 -0.077 0.000 0.459 3 W N -6.035 115.362 121.300 0.161 0.000 2.882 3 W HA 0.097 4.842 4.660 0.142 0.000 0.382 3 W C -1.877 174.819 176.519 0.294 0.000 1.143 3 W CA -1.542 55.916 57.345 0.190 0.000 1.155 3 W CB 0.004 29.566 29.460 0.170 0.000 1.466 3 W HN -0.607 8.064 8.180 0.869 0.030 0.570 4 W N 0.591 122.070 121.300 0.298 0.000 1.806 4 W HA -0.433 4.257 4.660 0.049 0.000 0.271 4 W C 0.137 176.694 176.519 0.063 0.000 1.063 4 W CA 1.972 59.370 57.345 0.087 0.000 1.018 4 W CB -0.665 28.741 29.460 -0.091 0.000 0.880 4 W HN -0.185 8.335 8.180 0.568 0.000 0.554 5 R N -0.226 119.968 120.500 -0.511 0.000 2.276 5 R HA -0.079 3.875 4.340 -0.643 0.000 0.203 5 R C 0.129 176.050 176.300 -0.632 0.000 1.017 5 R CA 0.953 56.587 56.100 -0.778 0.000 1.010 5 R CB 0.289 29.784 30.300 -1.342 0.000 0.900 5 R HN 0.024 7.920 8.270 -0.623 0.000 0.469 6 F N 0.000 120.047 119.950 0.161 0.000 2.286 6 F HA 0.000 4.569 4.527 0.149 0.048 0.279 6 F CA 0.000 58.161 58.000 0.268 0.000 1.383 6 F CB 0.000 39.246 39.000 0.411 0.000 1.145 6 F HN 0.000 8.533 8.300 0.465 0.047 0.574