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 1kjf_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 0.000 176.296 176.300 -0.007 0.000 0.893 1 R CA 0.000 56.105 56.100 0.008 0.000 0.921 1 R CB 0.000 30.306 30.300 0.009 0.000 0.687 2 P HA 0.486 nan 4.420 nan 0.000 0.269 2 P C 0.671 177.905 177.300 -0.110 0.000 1.252 2 P CA 0.590 63.697 63.100 0.011 0.000 0.780 2 P CB 1.429 33.256 31.700 0.212 0.000 0.829 3 G N 1.810 110.383 108.800 -0.378 0.000 3.581 3 G HA2 -0.012 3.951 3.960 0.006 0.000 0.248 3 G HA3 -0.012 3.951 3.960 0.006 0.000 0.248 3 G C 0.038 174.542 174.900 -0.660 0.000 1.037 3 G CA -0.117 44.722 45.100 -0.436 0.000 0.902 3 G HN 0.533 nan 8.290 nan 0.000 0.512 4 N N 0.649 118.837 118.700 -0.854 0.000 2.573 4 N HA 0.307 5.051 4.740 0.006 0.000 0.262 4 N C -1.090 174.039 175.510 -0.635 0.000 1.029 4 N CA -0.581 52.123 53.050 -0.577 0.000 0.882 4 N CB 0.742 39.063 38.487 -0.278 0.000 1.204 4 N HN -0.094 nan 8.380 nan 0.000 0.519 5 F N 3.000 122.950 119.950 -0.000 0.000 2.980 5 F HA 0.265 4.792 4.527 -0.000 0.000 0.299 5 F C 0.853 176.653 175.800 -0.000 0.000 1.211 5 F CA -0.759 57.241 58.000 -0.000 0.000 1.328 5 F CB -0.272 38.728 39.000 -0.000 0.000 1.154 5 F HN 0.344 nan 8.300 nan 0.000 0.528 6 L N 1.784 123.053 121.223 0.077 0.000 2.506 6 L HA 0.205 4.549 4.340 0.006 0.000 0.281 6 L C -0.134 176.781 176.870 0.075 0.000 1.228 6 L CA 0.807 55.681 54.840 0.057 0.000 0.850 6 L CB 0.427 42.497 42.059 0.017 0.000 1.110 6 L HN 0.402 nan 8.230 nan 0.000 0.496 7 Q N 3.137 122.972 119.800 0.058 0.000 2.386 7 Q HA 0.611 4.954 4.340 0.006 0.000 0.274 7 Q C -1.894 174.126 176.000 0.032 0.000 1.011 7 Q CA -0.104 55.729 55.803 0.050 0.000 0.867 7 Q CB 2.081 30.854 28.738 0.058 0.000 1.409 7 Q HN 1.005 nan 8.270 nan 0.000 0.395 8 S N 2.447 118.162 115.700 0.025 0.000 2.611 8 S HA 0.706 5.179 4.470 0.006 0.000 0.268 8 S C -1.026 173.583 174.600 0.015 0.000 1.156 8 S CA -0.990 57.221 58.200 0.018 0.000 0.817 8 S CB 1.673 64.882 63.200 0.015 0.000 1.122 8 S HN 0.652 nan 8.310 nan 0.000 0.466 9 R N 0.572 121.079 120.500 0.011 0.000 2.573 9 R HA 0.649 4.993 4.340 0.006 0.000 0.272 9 R C -1.999 174.306 176.300 0.008 0.000 1.009 9 R CA -1.500 54.605 56.100 0.009 0.000 1.059 9 R CB -0.241 30.063 30.300 0.007 0.000 1.112 9 R HN 0.553 nan 8.270 nan 0.000 0.517 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 0.005 0.000 0.726