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 2d1x_1_P DATA FIRST_RESID 3 DATA SEQUENCE KRPPPPPPG 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 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 R N 1.549 122.049 120.500 -0.000 0.000 2.774 4 R HA 0.355 4.695 4.340 -0.000 0.000 0.269 4 R C -2.048 174.252 176.300 -0.000 0.000 1.068 4 R CA -1.000 55.100 56.100 -0.000 0.000 1.180 4 R CB -0.306 29.994 30.300 -0.000 0.000 1.077 4 R HN 0.334 8.604 8.270 -0.000 0.000 0.513 5 P HA 0.189 4.609 4.420 -0.000 0.000 0.274 5 P C -2.348 174.952 177.300 -0.000 0.000 1.231 5 P CA -1.266 61.834 63.100 -0.000 0.000 0.790 5 P CB 0.335 32.035 31.700 -0.000 0.000 0.951 6 P HA 0.233 4.653 4.420 -0.000 0.000 0.274 6 P C -2.250 175.050 177.300 -0.000 0.000 1.231 6 P CA -1.172 61.928 63.100 -0.000 0.000 0.790 6 P CB -0.693 31.007 31.700 -0.000 0.000 0.951 7 P HA 0.271 4.691 4.420 -0.000 0.000 0.278 7 P C -2.242 175.058 177.300 -0.000 0.000 1.238 7 P CA -1.372 61.728 63.100 -0.000 0.000 0.794 7 P CB -0.530 31.170 31.700 -0.000 0.000 0.955 8 P HA 0.280 4.700 4.420 -0.000 0.000 0.272 8 P C -2.442 174.858 177.300 -0.000 0.000 1.223 8 P CA -1.187 61.913 63.100 -0.000 0.000 0.784 8 P CB -0.960 30.740 31.700 -0.000 0.000 0.923 9 P HA 0.112 4.532 4.420 -0.000 0.000 0.266 9 P C -1.942 175.358 177.300 -0.000 0.000 1.193 9 P CA -0.551 62.548 63.100 -0.000 0.000 0.770 9 P CB -1.005 30.695 31.700 -0.000 0.000 0.836 10 P HA 0.024 4.444 4.420 -0.000 0.000 0.269 10 P C -0.690 176.610 177.300 -0.000 0.000 1.215 10 P CA -0.013 63.087 63.100 -0.000 0.000 0.780 10 P CB 0.805 32.505 31.700 -0.000 0.000 0.898 11 G N 0.000 108.800 108.800 -0.000 0.000 5.446 11 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 11 G HN 0.000 8.290 8.290 -0.000 0.000 0.925