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 2xa7_1_P DATA FIRST_RESID 1 DATA SEQUENCE DYQRLN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.237 176.300 -0.104 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.839 40.800 0.065 0.000 0.688 2 Y N -0.062 120.238 120.300 -0.000 0.000 2.654 2 Y HA 0.597 5.147 4.550 -0.000 0.000 0.327 2 Y C -0.217 175.683 175.900 -0.000 0.000 1.122 2 Y CA -0.447 57.653 58.100 -0.000 0.000 1.227 2 Y CB 1.594 40.054 38.460 -0.000 0.000 1.370 2 Y HN 0.139 nan 8.280 nan 0.000 0.528 3 Q N 0.273 120.191 119.800 0.197 0.000 2.289 3 Q HA 0.444 4.784 4.340 0.000 0.000 0.270 3 Q C -1.163 174.891 176.000 0.090 0.000 1.038 3 Q CA -1.129 54.736 55.803 0.104 0.000 0.812 3 Q CB 2.242 31.016 28.738 0.060 0.000 1.300 3 Q HN 0.526 nan 8.270 nan 0.000 0.427 4 R N 1.506 122.040 120.500 0.056 0.000 2.523 4 R HA -0.006 4.335 4.340 0.000 0.000 0.281 4 R C -0.890 175.430 176.300 0.032 0.000 0.969 4 R CA 0.007 56.127 56.100 0.033 0.000 1.093 4 R CB 0.341 30.652 30.300 0.019 0.000 0.917 4 R HN 0.681 nan 8.270 nan 0.000 0.408 5 L N 5.247 126.485 121.223 0.025 0.000 2.276 5 L HA 0.366 4.706 4.340 0.000 0.000 0.286 5 L C -0.388 176.489 176.870 0.012 0.000 1.061 5 L CA 0.372 55.225 54.840 0.021 0.000 0.807 5 L CB 0.584 42.656 42.059 0.023 0.000 1.177 5 L HN 0.916 nan 8.230 nan 0.000 0.429 6 N N 0.000 118.707 118.700 0.011 0.000 1.763 6 N HA 0.000 4.740 4.740 0.000 0.000 0.220 6 N CA 0.000 53.054 53.050 0.007 0.000 0.885 6 N CB 0.000 38.489 38.487 0.004 0.000 1.341 6 N HN 0.000 nan 8.380 nan 0.000 0.667