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 3ch1_1_C DATA FIRST_RESID 1 DATA SEQUENCE EGPRNQDWL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.005 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 G N 1.957 110.755 108.800 -0.004 0.000 2.599 2 G HA2 0.539 4.499 3.960 -0.001 0.000 0.264 2 G HA3 0.539 4.499 3.960 -0.001 0.000 0.264 2 G C -1.890 173.005 174.900 -0.008 0.000 1.200 2 G CA -0.581 44.516 45.100 -0.005 0.000 0.896 2 G HN 0.301 nan 8.290 nan 0.000 0.536 3 P HA 0.276 nan 4.420 nan 0.000 0.274 3 P C -0.741 176.548 177.300 -0.019 0.000 1.246 3 P CA -0.571 62.520 63.100 -0.016 0.000 0.795 3 P CB 1.223 32.913 31.700 -0.016 0.000 1.006 4 R N 1.933 122.416 120.500 -0.028 0.000 2.295 4 R HA 0.244 4.583 4.340 -0.001 0.000 0.324 4 R C -0.462 175.805 176.300 -0.055 0.000 0.968 4 R CA -0.610 55.467 56.100 -0.037 0.000 0.837 4 R CB 0.397 30.674 30.300 -0.039 0.000 1.133 4 R HN 0.404 nan 8.270 nan 0.000 0.450 5 N N 2.656 121.318 118.700 -0.063 0.000 2.525 5 N HA -0.001 4.739 4.740 -0.001 0.000 0.271 5 N C 0.219 175.638 175.510 -0.151 0.000 1.194 5 N CA -0.119 52.879 53.050 -0.087 0.000 0.964 5 N CB 1.289 39.734 38.487 -0.069 0.000 1.126 5 N HN 0.614 nan 8.380 nan 0.000 0.452 6 Q N 0.348 120.053 119.800 -0.158 0.000 2.985 6 Q HA 0.045 4.385 4.340 -0.001 0.000 0.318 6 Q C -0.445 175.344 176.000 -0.352 0.000 1.148 6 Q CA -0.129 55.549 55.803 -0.209 0.000 0.375 6 Q CB -0.006 28.648 28.738 -0.139 0.000 5.543 6 Q HN 0.582 nan 8.270 nan 0.000 0.322 7 D N -0.240 119.986 120.400 -0.291 0.000 2.400 7 D HA -0.047 4.593 4.640 -0.001 0.000 0.238 7 D C -0.452 175.688 176.300 -0.267 0.000 1.157 7 D CA 0.096 53.888 54.000 -0.347 0.000 0.889 7 D CB 0.351 41.074 40.800 -0.128 0.000 1.199 7 D HN 0.192 nan 8.370 nan 0.000 0.436 8 W N 2.322 123.622 121.300 -0.000 0.000 2.049 8 W HA 0.176 4.836 4.660 -0.000 0.000 0.356 8 W C 0.744 177.263 176.519 -0.000 0.000 1.323 8 W CA -0.687 56.658 57.345 -0.000 0.000 1.336 8 W CB -0.112 29.348 29.460 -0.000 0.000 1.176 8 W HN 0.242 nan 8.180 nan 0.000 0.623 9 L N 0.000 121.370 121.223 0.245 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 9 L CA 0.000 54.922 54.840 0.136 0.000 0.813 9 L CB 0.000 42.117 42.059 0.097 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502