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 2clv_1_C DATA FIRST_RESID 1 DATA SEQUENCE SQYYYNSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.051 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.219 63.200 0.032 0.000 0.593 2 Q N 3.604 123.438 119.800 0.057 0.000 2.337 2 Q HA 0.184 4.524 4.340 0.000 0.000 0.270 2 Q C -0.849 175.175 176.000 0.040 0.000 1.002 2 Q CA -0.110 55.733 55.803 0.066 0.000 0.888 2 Q CB 0.446 29.236 28.738 0.088 0.000 1.222 2 Q HN 0.774 nan 8.270 nan 0.000 0.400 3 Y N 3.640 123.817 120.300 -0.205 0.000 2.511 3 Y HA -0.055 4.495 4.550 0.000 0.000 0.332 3 Y C -0.905 174.731 175.900 -0.440 0.000 1.177 3 Y CA -0.389 57.497 58.100 -0.356 0.000 1.422 3 Y CB 0.455 38.571 38.460 -0.573 0.000 1.271 3 Y HN 0.619 nan 8.280 nan 0.000 0.550 4 Y N 7.273 127.075 120.300 -0.830 0.000 2.539 4 Y HA 0.180 4.730 4.550 0.000 0.000 0.352 4 Y C -1.097 174.304 175.900 -0.832 0.000 1.004 4 Y CA -0.695 57.028 58.100 -0.628 0.000 1.278 4 Y CB -0.487 37.751 38.460 -0.371 0.000 1.136 4 Y HN 0.517 nan 8.280 nan 0.000 0.528 5 Y N 4.074 123.923 120.300 -0.753 0.000 2.497 5 Y HA -0.006 4.545 4.550 0.000 0.000 0.334 5 Y C 1.031 176.733 175.900 -0.331 0.000 1.199 5 Y CA 0.228 58.101 58.100 -0.378 0.000 1.425 5 Y CB 0.339 38.682 38.460 -0.196 0.000 1.291 5 Y HN 0.650 nan 8.280 nan 0.000 0.562 6 N N -0.226 118.514 118.700 0.067 0.000 2.327 6 N HA 0.252 4.992 4.740 0.000 0.000 0.257 6 N C -0.853 174.687 175.510 0.050 0.000 1.281 6 N CA -0.321 52.767 53.050 0.063 0.000 0.942 6 N CB 0.488 39.037 38.487 0.105 0.000 1.199 6 N HN 0.547 nan 8.380 nan 0.000 0.532 7 S N 0.094 115.820 115.700 0.043 0.000 2.617 7 S HA 0.402 4.873 4.470 0.000 0.000 0.283 7 S C -0.089 174.527 174.600 0.027 0.000 1.189 7 S CA -0.734 57.481 58.200 0.026 0.000 1.036 7 S CB 0.734 63.950 63.200 0.026 0.000 1.014 7 S HN 0.284 nan 8.310 nan 0.000 0.522 8 L N 0.000 121.231 121.223 0.013 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.846 54.840 0.011 0.000 0.813 8 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502