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 1sps_1_F DATA FIRST_RESID -2 DATA SEQUENCE PQXEEIPIYL 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.300 177.300 0.000 0.000 1.155 -2 P CA 0.000 63.100 63.100 0.000 0.000 0.800 -2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 E N 2.158 122.359 120.200 0.002 0.000 2.202 2 E HA 0.455 nan 4.350 nan 0.000 0.272 2 E C -0.611 175.992 176.600 0.005 0.000 0.951 2 E CA -1.088 55.315 56.400 0.004 0.000 0.813 2 E CB 2.703 32.406 29.700 0.004 0.000 1.151 2 E HN 0.300 8.661 8.360 0.001 0.000 0.398 3 I N 2.512 123.087 120.570 0.008 0.000 2.581 3 I HA 0.060 nan 4.170 nan 0.000 0.288 3 I C -1.733 174.392 176.117 0.013 0.000 1.047 3 I CA -1.927 59.379 61.300 0.011 0.000 1.374 3 I CB 0.730 38.739 38.000 0.014 0.000 1.423 3 I HN 0.113 8.329 8.210 0.009 0.000 0.549 4 P HA -0.017 nan 4.420 nan 0.000 0.268 4 P C -1.284 176.037 177.300 0.035 0.000 1.208 4 P CA -0.046 63.061 63.100 0.013 0.000 0.777 4 P CB 0.265 31.964 31.700 -0.001 0.000 0.875 5 I N 2.626 123.219 120.570 0.038 0.000 2.362 5 I HA 0.233 nan 4.170 nan 0.000 0.289 5 I C -0.868 175.316 176.117 0.112 0.000 0.994 5 I CA -0.461 60.880 61.300 0.068 0.000 1.158 5 I CB 0.955 nan 38.000 nan 0.000 1.315 5 I HN -0.161 8.062 8.210 0.021 0.000 0.451 6 Y N 8.324 128.624 120.300 -0.000 0.000 2.594 6 Y HA 0.309 4.859 4.550 -0.000 0.000 0.342 6 Y C -1.071 174.829 175.900 -0.000 0.000 1.010 6 Y CA -1.799 56.301 58.100 -0.000 0.000 1.270 6 Y CB -1.483 36.977 38.460 -0.000 0.000 1.125 6 Y HN 0.108 8.526 8.280 0.230 0.000 0.513 7 L N 0.000 121.389 121.223 0.276 0.000 2.949 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L CA 0.000 54.939 54.840 0.164 0.000 0.813 7 L CB 0.000 42.142 42.059 0.138 0.000 0.961 7 L HN 0.000 8.309 8.230 0.195 0.038 0.502