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 1q94_1_C DATA FIRST_RESID 1 DATA SEQUENCE AIFQSSMTK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 I N -1.351 119.249 120.570 0.050 0.000 2.886 2 I HA 0.685 4.855 4.170 0.000 0.000 0.299 2 I C 0.164 176.351 176.117 0.117 0.000 1.044 2 I CA -0.472 60.879 61.300 0.084 0.000 1.310 2 I CB 0.512 38.553 38.000 0.068 0.000 1.441 2 I HN 0.536 nan 8.210 nan 0.000 0.578 3 F N 3.441 123.391 119.950 -0.000 0.000 2.484 3 F HA 0.178 4.705 4.527 -0.000 0.000 0.360 3 F C 1.188 176.988 175.800 -0.000 0.000 1.101 3 F CA -0.237 57.764 58.000 -0.000 0.000 1.251 3 F CB 0.895 39.895 39.000 -0.000 0.000 1.132 3 F HN 0.701 nan 8.300 nan 0.000 0.570 4 Q N 1.707 121.107 119.800 -0.666 0.000 2.155 4 Q HA 0.295 4.636 4.340 0.000 0.000 0.220 4 Q C -0.452 175.219 176.000 -0.549 0.000 0.819 4 Q CA -0.067 55.469 55.803 -0.445 0.000 1.032 4 Q CB 0.282 28.856 28.738 -0.274 0.000 1.151 4 Q HN 0.502 nan 8.270 nan 0.000 0.487 5 S N 0.373 115.451 115.700 -1.037 0.000 2.835 5 S HA 0.243 4.713 4.470 0.000 0.000 0.248 5 S C -0.513 174.109 174.600 0.038 0.000 1.070 5 S CA -0.440 57.461 58.200 -0.499 0.000 1.090 5 S CB 1.038 63.947 63.200 -0.486 0.000 0.978 5 S HN 0.215 nan 8.310 nan 0.000 0.510 6 S N 3.401 119.209 115.700 0.180 0.000 2.510 6 S HA 0.341 4.811 4.470 0.000 0.000 0.279 6 S C 0.410 175.090 174.600 0.134 0.000 1.284 6 S CA 0.000 58.375 58.200 0.291 0.000 1.059 6 S CB 0.175 63.517 63.200 0.235 0.000 0.901 6 S HN 0.463 nan 8.310 nan 0.000 0.491 7 M N 2.560 122.232 119.600 0.120 0.000 2.359 7 M HA 0.306 4.786 4.480 0.000 0.000 0.322 7 M C 0.794 177.123 176.300 0.049 0.000 1.166 7 M CA -0.878 54.462 55.300 0.068 0.000 1.067 7 M CB 0.458 33.095 32.600 0.061 0.000 1.523 7 M HN 0.601 nan 8.290 nan 0.000 0.467 8 T N -0.389 114.185 114.554 0.033 0.000 2.856 8 T HA 0.267 4.617 4.350 0.000 0.000 0.306 8 T C -0.001 174.712 174.700 0.022 0.000 1.062 8 T CA -0.456 61.659 62.100 0.025 0.000 1.083 8 T CB 0.854 69.733 68.868 0.018 0.000 0.984 8 T HN 0.610 nan 8.240 nan 0.000 0.542 9 K N 0.000 120.411 120.400 0.018 0.000 2.780 9 K HA 0.000 4.320 4.320 0.000 0.000 0.191 9 K CA 0.000 56.295 56.287 0.014 0.000 0.838 9 K CB 0.000 32.507 32.500 0.012 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543