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 3cyy_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPRPDDLEI 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 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 P HA 0.156 4.576 4.420 -0.000 0.000 0.265 2 P C -1.001 176.299 177.300 -0.000 0.000 1.187 2 P CA -0.197 62.903 63.100 -0.000 0.000 0.766 2 P CB 0.491 32.191 31.700 -0.000 0.000 0.820 3 R N 3.150 123.650 120.500 -0.000 0.000 2.744 3 R HA 0.285 4.625 4.340 -0.000 0.000 0.279 3 R C -1.936 174.364 176.300 -0.000 0.000 0.977 3 R CA -1.696 54.404 56.100 -0.000 0.000 0.906 3 R CB 1.293 31.593 30.300 -0.000 0.000 1.197 3 R HN 0.216 8.486 8.270 -0.000 0.000 0.463 4 P HA -0.192 4.228 4.420 -0.000 0.000 0.215 4 P C 0.342 177.642 177.300 -0.000 0.000 1.157 4 P CA 1.360 64.460 63.100 -0.000 0.000 0.874 4 P CB 0.140 31.840 31.700 -0.000 0.000 0.790 5 D N -1.794 118.606 120.400 -0.000 0.000 2.324 5 D HA -0.020 4.620 4.640 -0.000 0.000 0.235 5 D C -0.032 176.268 176.300 -0.000 0.000 1.095 5 D CA 0.033 54.033 54.000 -0.000 0.000 0.871 5 D CB -1.010 39.791 40.800 -0.000 0.000 0.906 5 D HN 0.082 8.452 8.370 -0.000 0.000 0.522 6 D N 0.574 120.974 120.400 -0.000 0.000 2.378 6 D HA 0.120 4.760 4.640 -0.000 0.000 0.238 6 D C -0.180 176.120 176.300 -0.000 0.000 1.180 6 D CA -0.311 53.689 54.000 -0.000 0.000 0.895 6 D CB 0.981 41.781 40.800 -0.000 0.000 1.192 6 D HN 0.075 8.445 8.370 -0.000 0.000 0.438 7 L N 1.932 123.155 121.223 -0.000 0.000 2.283 7 L HA 0.251 4.591 4.340 -0.000 0.000 0.281 7 L C -0.403 176.467 176.870 -0.000 0.000 1.033 7 L CA -0.212 54.628 54.840 -0.000 0.000 0.848 7 L CB 0.506 42.565 42.059 -0.000 0.000 1.226 7 L HN 0.212 8.442 8.230 -0.000 0.000 0.429 8 E N 6.244 126.444 120.200 -0.000 0.000 2.156 8 E HA 0.561 4.911 4.350 -0.000 0.000 0.279 8 E C -0.604 175.996 176.600 -0.000 0.000 0.965 8 E CA -0.340 56.060 56.400 -0.000 0.000 0.789 8 E CB 1.696 31.396 29.700 -0.000 0.000 1.098 8 E HN 0.701 9.061 8.360 -0.000 0.000 0.397 9 I N 0.000 120.570 120.570 -0.000 0.000 2.984 9 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 9 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 9 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 9 I HN 0.000 8.210 8.210 -0.000 0.000 0.494