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 3dpq_1_G DATA FIRST_RESID 0 DATA SEQUENCE KLYXLPRPTP PR 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.655 176.600 0.092 0.000 0.988 0 K CA 0.000 56.342 56.287 0.092 0.000 0.838 0 K CB 0.000 32.544 32.500 0.073 0.000 1.064 1 L N 1.789 122.901 121.223 -0.185 0.000 2.334 1 L HA 0.798 5.137 4.340 -0.001 0.000 0.277 1 L C -0.507 176.126 176.870 -0.394 0.000 1.075 1 L CA -0.625 54.145 54.840 -0.116 0.000 0.804 1 L CB 0.640 42.645 42.059 -0.090 0.000 1.174 1 L HN 0.413 nan 8.230 nan 0.000 0.438 5 P HA 0.508 nan 4.420 nan 0.000 0.282 5 P C -0.917 176.390 177.300 0.012 0.000 1.259 5 P CA -0.736 62.373 63.100 0.015 0.000 0.826 5 P CB 0.945 32.653 31.700 0.014 0.000 1.064 6 R N 0.883 121.389 120.500 0.010 0.000 2.893 6 R HA 0.298 4.638 4.340 -0.001 0.000 0.279 6 R C -1.917 174.386 176.300 0.006 0.000 1.076 6 R CA -1.157 54.947 56.100 0.007 0.000 1.203 6 R CB -1.274 29.030 30.300 0.006 0.000 1.137 6 R HN 0.415 nan 8.270 nan 0.000 0.541 7 P HA 0.092 nan 4.420 nan 0.000 0.282 7 P C -0.800 176.502 177.300 0.004 0.000 1.262 7 P CA -0.185 62.917 63.100 0.004 0.000 0.773 7 P CB 0.691 32.394 31.700 0.003 0.000 0.879 8 T N 6.149 120.705 114.554 0.004 0.000 2.830 8 T HA 0.013 4.363 4.350 -0.001 0.000 0.282 8 T C -1.492 173.209 174.700 0.003 0.000 1.024 8 T CA -0.139 61.963 62.100 0.003 0.000 1.144 8 T CB -0.667 68.203 68.868 0.003 0.000 1.035 8 T HN 0.435 nan 8.240 nan 0.000 0.507 9 P HA 0.423 nan 4.420 nan 0.000 0.302 9 P C -2.652 174.650 177.300 0.002 0.000 1.307 9 P CA -1.332 61.769 63.100 0.002 0.000 0.754 9 P CB -0.339 31.363 31.700 0.002 0.000 1.298 10 P HA 0.308 nan 4.420 nan 0.000 0.297 10 P C -0.331 176.970 177.300 0.001 0.000 1.331 10 P CA -0.540 62.561 63.100 0.001 0.000 0.803 10 P CB 1.227 32.928 31.700 0.001 0.000 0.929 11 R N 0.000 120.501 120.500 0.001 0.000 2.786 11 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 11 R CA 0.000 56.101 56.100 0.001 0.000 0.921 11 R CB 0.000 30.301 30.300 0.001 0.000 0.687 11 R HN 0.000 nan 8.270 nan 0.000 0.535