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 1t2v_1_I DATA FIRST_RESID 1 DATA SEQUENCE GAAYDIXQVF P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.945 174.900 0.076 0.000 0.946 1 G CA 0.000 45.129 45.100 0.047 0.000 0.502 2 A N 1.209 124.074 122.820 0.075 0.000 1.970 2 A HA 0.703 5.022 4.320 -0.000 0.000 0.216 2 A C 1.663 179.334 177.584 0.145 0.000 1.170 2 A CA 1.889 53.982 52.037 0.093 0.000 0.645 2 A CB -0.038 18.993 19.000 0.052 0.000 0.816 2 A HN 1.996 nan 8.150 nan 0.000 0.447 3 A N -0.688 122.199 122.820 0.111 0.000 2.306 3 A HA 0.700 5.020 4.320 -0.000 0.000 0.330 3 A C -0.660 177.024 177.584 0.167 0.000 1.146 3 A CA -0.502 51.569 52.037 0.057 0.000 0.827 3 A CB 0.417 19.411 19.000 -0.010 0.000 1.178 3 A HN 1.053 nan 8.150 nan 0.000 0.490 4 Y N -0.714 119.581 120.300 -0.008 0.000 2.482 4 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 4 Y C -1.247 174.646 175.900 -0.012 0.000 1.091 4 Y CA -1.464 56.630 58.100 -0.009 0.000 1.027 4 Y CB 1.006 39.461 38.460 -0.009 0.000 1.306 4 Y HN 0.480 nan 8.280 nan 0.000 0.446 5 D N 4.778 125.234 120.400 0.092 0.000 2.317 5 D HA 0.327 4.967 4.640 -0.000 0.000 0.252 5 D C 0.581 176.933 176.300 0.088 0.000 1.174 5 D CA 0.279 54.297 54.000 0.031 0.000 0.866 5 D CB 1.368 42.182 40.800 0.024 0.000 1.127 5 D HN 0.634 nan 8.370 nan 0.000 0.467 9 V N 1.691 121.321 119.914 -0.474 0.000 2.644 9 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 9 V C -0.359 175.366 176.094 -0.615 0.000 1.053 9 V CA -0.309 61.763 62.300 -0.381 0.000 0.987 9 V CB 0.673 32.396 31.823 -0.167 0.000 1.006 9 V HN 0.611 nan 8.190 nan 0.000 0.472 10 F N 3.075 123.029 119.950 0.006 0.000 2.451 10 F HA 0.549 5.076 4.527 0.000 0.000 0.367 10 F C -1.471 174.331 175.800 0.004 0.000 1.100 10 F CA -1.323 56.680 58.000 0.004 0.000 1.171 10 F CB 0.368 39.370 39.000 0.004 0.000 1.405 10 F HN 0.450 nan 8.300 nan 0.000 0.482 11 P HA 0.000 nan 4.420 nan 0.000 0.000 11 P CA 0.000 63.145 63.100 0.075 0.000 0.000 11 P CB 0.000 31.719 31.700 0.032 0.000 0.000