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 2w0z_1_B DATA FIRST_RESID 6 DATA SEQUENCE APPPRPPKP 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 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A C 0.000 177.584 177.584 -0.000 0.000 1.274 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 7 P HA 0.600 5.020 4.420 -0.000 0.000 0.274 7 P C -2.640 174.660 177.300 -0.000 0.000 1.246 7 P CA -0.695 62.405 63.100 -0.000 0.000 0.795 7 P CB -0.677 31.023 31.700 -0.000 0.000 1.006 8 P HA 0.249 4.669 4.420 -0.000 0.000 0.269 8 P C -2.302 174.998 177.300 -0.000 0.000 1.215 8 P CA -0.752 62.348 63.100 -0.000 0.000 0.780 8 P CB -1.142 30.558 31.700 -0.000 0.000 0.898 9 P HA 0.160 4.580 4.420 -0.000 0.000 0.268 9 P C -0.390 176.910 177.300 -0.000 0.000 1.205 9 P CA -0.060 63.040 63.100 -0.000 0.000 0.771 9 P CB 0.460 32.160 31.700 -0.000 0.000 0.858 10 R N 3.601 124.101 120.500 -0.000 0.000 2.502 10 R HA 0.148 4.488 4.340 -0.000 0.000 0.292 10 R C -1.536 174.764 176.300 -0.000 0.000 0.998 10 R CA -0.862 55.238 56.100 -0.000 0.000 1.056 10 R CB -0.667 29.633 30.300 -0.000 0.000 0.939 10 R HN 0.481 8.751 8.270 -0.000 0.000 0.411 11 P HA 0.217 4.637 4.420 -0.000 0.000 0.276 11 P C -2.465 174.835 177.300 -0.000 0.000 1.261 11 P CA -1.473 61.627 63.100 -0.000 0.000 0.800 11 P CB -0.188 31.512 31.700 -0.000 0.000 1.066 12 P HA 0.145 4.565 4.420 -0.000 0.000 0.268 12 P C -0.210 177.090 177.300 -0.000 0.000 1.204 12 P CA 0.172 63.272 63.100 -0.000 0.000 0.768 12 P CB 0.294 31.994 31.700 -0.000 0.000 0.842 13 K N 3.942 124.342 120.400 -0.000 0.000 2.298 13 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 13 K C -1.345 175.255 176.600 -0.000 0.000 1.032 13 K CA -1.081 55.206 56.287 -0.000 0.000 0.958 13 K CB -0.115 32.385 32.500 -0.000 0.000 0.978 13 K HN 0.510 8.760 8.250 -0.000 0.000 0.472 14 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 14 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 14 P CB 0.000 31.700 31.700 -0.000 0.000 0.726