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 2pv1_1_B DATA FIRST_RESID 1 DATA SEQUENCE WEYIPNV 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.530 176.519 0.018 0.000 1.175 1 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 1 W CB 0.000 29.438 29.460 -0.037 0.000 1.126 2 E N 1.128 121.507 120.200 0.298 0.000 2.170 2 E HA 0.010 4.359 4.350 -0.001 0.000 0.191 2 E C -0.537 176.234 176.600 0.285 0.000 0.981 2 E CA 1.162 57.694 56.400 0.220 0.000 0.830 2 E CB 0.305 30.114 29.700 0.181 0.000 0.775 2 E HN 0.295 nan 8.360 nan 0.000 0.470 3 Y N -0.603 119.798 120.300 0.168 0.000 2.442 3 Y HA 0.462 5.011 4.550 -0.002 0.000 0.330 3 Y C -1.781 174.140 175.900 0.036 0.000 1.100 3 Y CA -1.462 56.691 58.100 0.087 0.000 1.034 3 Y CB 1.000 39.492 38.460 0.053 0.000 1.285 3 Y HN -0.133 nan 8.280 nan 0.000 0.440 4 I N 8.705 128.803 120.570 -0.786 0.000 2.439 4 I HA 0.391 4.560 4.170 -0.001 0.000 0.285 4 I C -2.287 173.289 176.117 -0.903 0.000 1.021 4 I CA -1.970 58.845 61.300 -0.807 0.000 1.091 4 I CB 1.978 39.735 38.000 -0.406 0.000 1.242 4 I HN 0.474 nan 8.210 nan 0.000 0.439 5 P HA 0.149 nan 4.420 nan 0.000 0.272 5 P C -0.869 176.329 177.300 -0.171 0.000 1.230 5 P CA -0.258 62.636 63.100 -0.344 0.000 0.788 5 P CB 0.701 32.314 31.700 -0.145 0.000 0.949 6 N N -0.619 118.056 118.700 -0.042 0.000 2.503 6 N HA 0.325 5.065 4.740 -0.001 0.000 0.267 6 N C 0.135 175.619 175.510 -0.043 0.000 1.214 6 N CA -0.557 52.472 53.050 -0.035 0.000 0.959 6 N CB 0.682 39.171 38.487 0.005 0.000 1.142 6 N HN 0.285 nan 8.380 nan 0.000 0.455 7 V N 0.000 119.887 119.914 -0.046 0.000 2.409 7 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 7 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 7 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 7 V HN 0.000 nan 8.190 nan 0.000 0.556