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 3dpp_1_C DATA FIRST_RESID 0 DATA SEQUENCE KLYXLPRPTP PRP 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 0.000 176.395 176.600 -0.342 0.000 0.988 0 K CA 0.000 56.112 56.287 -0.292 0.000 0.838 0 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 1 L N 2.499 123.429 121.223 -0.488 0.000 2.366 1 L HA 0.704 5.039 4.340 -0.010 0.000 0.266 1 L C -0.858 175.767 176.870 -0.408 0.000 1.010 1 L CA -1.211 53.442 54.840 -0.313 0.000 0.879 1 L CB 0.248 42.209 42.059 -0.163 0.000 1.228 1 L HN 0.314 nan 8.230 nan 0.000 0.439 5 P HA 0.417 nan 4.420 nan 0.000 0.276 5 P C -0.919 176.387 177.300 0.011 0.000 1.244 5 P CA -0.744 62.364 63.100 0.013 0.000 0.801 5 P CB 0.719 32.425 31.700 0.010 0.000 1.006 6 R N 0.711 121.217 120.500 0.009 0.000 2.637 6 R HA 0.471 4.805 4.340 -0.010 0.000 0.269 6 R C -2.089 174.215 176.300 0.006 0.000 1.089 6 R CA -1.402 54.703 56.100 0.007 0.000 1.177 6 R CB -1.430 28.874 30.300 0.006 0.000 1.091 6 R HN 0.243 nan 8.270 nan 0.000 0.540 7 P HA 0.037 nan 4.420 nan 0.000 0.269 7 P C -0.805 176.497 177.300 0.003 0.000 1.209 7 P CA -0.004 63.098 63.100 0.004 0.000 0.776 7 P CB 0.493 32.195 31.700 0.003 0.000 0.876 8 T N 5.254 119.809 114.554 0.003 0.000 2.792 8 T HA 0.127 4.472 4.350 -0.010 0.000 0.286 8 T C -1.606 173.095 174.700 0.002 0.000 0.970 8 T CA -0.510 61.592 62.100 0.002 0.000 1.187 8 T CB -0.646 68.223 68.868 0.001 0.000 0.915 8 T HN 0.389 nan 8.240 nan 0.000 0.529 9 P HA 0.329 nan 4.420 nan 0.000 0.277 9 P C -2.525 174.776 177.300 0.002 0.000 1.271 9 P CA -1.653 61.448 63.100 0.002 0.000 0.795 9 P CB -0.458 31.243 31.700 0.002 0.000 1.101 10 P HA 0.082 nan 4.420 nan 0.000 0.266 10 P C 0.357 177.657 177.300 0.001 0.000 1.195 10 P CA 0.139 63.240 63.100 0.001 0.000 0.768 10 P CB 0.536 32.236 31.700 0.001 0.000 0.838 11 R N 0.998 121.498 120.500 0.001 0.000 2.472 11 R HA 0.360 4.694 4.340 -0.010 0.000 0.279 11 R C -1.457 174.843 176.300 0.001 0.000 0.953 11 R CA -0.797 55.304 56.100 0.001 0.000 1.088 11 R CB -1.092 29.208 30.300 0.001 0.000 1.197 11 R HN 0.333 nan 8.270 nan 0.000 0.536 12 P HA 0.000 nan 4.420 nan 0.000 0.000 12 P CA 0.000 63.100 63.100 0.001 0.000 0.000 12 P CB 0.000 31.701 31.700 0.001 0.000 0.000