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 1ssh_1_B DATA FIRST_RESID 2 DATA SEQUENCE GPPPAMPARP T 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 P HA 0.482 4.902 4.420 -0.000 0.000 0.274 3 P C -2.468 174.832 177.300 -0.000 0.000 1.246 3 P CA -0.845 62.255 63.100 -0.000 0.000 0.795 3 P CB -0.022 31.678 31.700 -0.000 0.000 1.006 4 P HA 0.177 4.597 4.420 -0.000 0.000 0.268 4 P C -2.168 175.132 177.300 -0.000 0.000 1.205 4 P CA -0.723 62.377 63.100 -0.000 0.000 0.771 4 P CB -0.766 30.934 31.700 -0.000 0.000 0.858 5 P HA 0.212 4.632 4.420 -0.000 0.000 0.274 5 P C -0.490 176.810 177.300 -0.000 0.000 1.246 5 P CA -0.481 62.619 63.100 -0.000 0.000 0.795 5 P CB 0.513 32.213 31.700 -0.000 0.000 1.006 6 A N 2.492 125.312 122.820 -0.000 0.000 2.561 6 A HA 0.161 4.481 4.320 -0.000 0.000 0.234 6 A C 0.698 178.282 177.584 -0.000 0.000 1.055 6 A CA 0.190 52.227 52.037 -0.000 0.000 0.756 6 A CB -0.593 18.407 19.000 -0.000 0.000 0.986 6 A HN 0.535 8.685 8.150 -0.000 0.000 0.505 7 M N 2.132 121.732 119.600 -0.000 0.000 2.291 7 M HA 0.320 4.800 4.480 -0.000 0.000 0.324 7 M C -1.783 174.517 176.300 -0.000 0.000 1.148 7 M CA -1.515 53.785 55.300 -0.000 0.000 1.104 7 M CB 0.219 32.819 32.600 -0.000 0.000 1.483 7 M HN 0.528 8.818 8.290 -0.000 0.000 0.467 8 P HA 0.258 4.678 4.420 -0.000 0.000 0.272 8 P C -1.022 176.278 177.300 -0.000 0.000 1.230 8 P CA -0.504 62.596 63.100 -0.000 0.000 0.788 8 P CB 0.247 31.947 31.700 -0.000 0.000 0.949 9 A N 2.195 125.015 122.820 -0.000 0.000 2.520 9 A HA 0.077 4.397 4.320 -0.000 0.000 0.235 9 A C 0.552 178.136 177.584 -0.000 0.000 1.065 9 A CA -0.039 51.998 52.037 -0.000 0.000 0.764 9 A CB -0.245 18.755 19.000 -0.000 0.000 1.002 9 A HN 0.506 8.656 8.150 -0.000 0.000 0.502 10 R N 1.271 121.771 120.500 -0.000 0.000 2.738 10 R HA 0.280 4.620 4.340 -0.000 0.000 0.268 10 R C -1.943 174.357 176.300 -0.000 0.000 1.062 10 R CA -0.822 55.278 56.100 -0.000 0.000 1.158 10 R CB -0.120 30.180 30.300 -0.000 0.000 1.046 10 R HN 0.635 8.905 8.270 -0.000 0.000 0.493 11 P HA 0.090 4.510 4.420 -0.000 0.000 0.274 11 P C -0.505 176.795 177.300 -0.000 0.000 1.231 11 P CA -0.279 62.821 63.100 -0.000 0.000 0.790 11 P CB 0.834 32.534 31.700 -0.000 0.000 0.951 12 T N 0.000 114.554 114.554 -0.000 0.000 0.000 12 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 12 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 12 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 12 T HN 0.000 8.240 8.240 -0.000 0.000 0.000