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 1mt9_1_P DATA FIRST_RESID 1 DATA SEQUENCE RPGNFLQSRP 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 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.289 176.300 -0.019 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.306 30.300 0.010 0.000 0.687 2 P HA 0.463 nan 4.420 nan 0.000 0.270 2 P C 0.522 177.733 177.300 -0.150 0.000 1.242 2 P CA 0.730 63.815 63.100 -0.025 0.000 0.768 2 P CB 1.224 33.022 31.700 0.163 0.000 0.820 3 G N 2.008 110.572 108.800 -0.394 0.000 4.000 3 G HA2 0.031 3.994 3.960 0.006 0.000 0.260 3 G HA3 0.031 3.994 3.960 0.006 0.000 0.260 3 G C -0.007 174.512 174.900 -0.636 0.000 1.047 3 G CA -0.246 44.586 45.100 -0.448 0.000 0.860 3 G HN 0.562 nan 8.290 nan 0.000 0.464 4 N N 0.211 118.419 118.700 -0.819 0.000 2.664 4 N HA 0.398 5.141 4.740 0.006 0.000 0.257 4 N C -0.714 174.444 175.510 -0.587 0.000 1.108 4 N CA -0.676 52.047 53.050 -0.545 0.000 0.822 4 N CB 0.498 38.826 38.487 -0.266 0.000 1.199 4 N HN -0.077 nan 8.380 nan 0.000 0.529 5 F N 3.088 123.038 119.950 -0.000 0.000 2.949 5 F HA 0.244 4.771 4.527 -0.000 0.000 0.291 5 F C 0.512 176.312 175.800 -0.000 0.000 1.214 5 F CA -0.669 57.331 58.000 -0.000 0.000 1.381 5 F CB -0.427 38.573 39.000 -0.000 0.000 1.066 5 F HN 0.401 nan 8.300 nan 0.000 0.520 6 L N 1.595 122.863 121.223 0.074 0.000 2.506 6 L HA 0.201 4.544 4.340 0.006 0.000 0.281 6 L C -0.101 176.814 176.870 0.075 0.000 1.228 6 L CA 0.768 55.642 54.840 0.057 0.000 0.850 6 L CB 0.454 42.524 42.059 0.018 0.000 1.110 6 L HN 0.381 nan 8.230 nan 0.000 0.496 7 Q N 2.788 122.623 119.800 0.058 0.000 2.426 7 Q HA 0.606 4.950 4.340 0.006 0.000 0.278 7 Q C -1.987 174.033 176.000 0.032 0.000 1.007 7 Q CA -0.161 55.673 55.803 0.050 0.000 0.850 7 Q CB 2.122 30.895 28.738 0.059 0.000 1.427 7 Q HN 0.978 nan 8.270 nan 0.000 0.391 8 S N 2.119 117.834 115.700 0.026 0.000 2.567 8 S HA 0.667 5.141 4.470 0.006 0.000 0.270 8 S C -1.115 173.494 174.600 0.015 0.000 1.152 8 S CA -0.983 57.228 58.200 0.018 0.000 0.835 8 S CB 1.679 64.888 63.200 0.015 0.000 1.115 8 S HN 0.646 nan 8.310 nan 0.000 0.459 9 R N 0.893 121.400 120.500 0.011 0.000 2.459 9 R HA 0.630 4.974 4.340 0.006 0.000 0.281 9 R C -1.902 174.403 176.300 0.008 0.000 1.050 9 R CA -1.351 54.755 56.100 0.009 0.000 1.055 9 R CB -0.060 30.244 30.300 0.007 0.000 1.045 9 R HN 0.574 nan 8.270 nan 0.000 0.495 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.104 63.100 0.006 0.000 0.800 10 P CB 0.000 31.703 31.700 0.006 0.000 0.726