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 1o0p_1_B DATA FIRST_RESID 13 DATA SEQUENCE PSKKRKRSRW NQD 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 13 P HA 0.000 4.428 4.420 0.013 0.000 0.216 13 P C 0.000 177.305 177.300 0.008 0.000 1.155 13 P CA 0.000 63.107 63.100 0.012 0.000 0.800 13 P CB 0.000 31.709 31.700 0.015 0.000 0.726 14 S N 2.505 118.209 115.700 0.007 0.000 3.460 14 S HA -0.223 4.247 4.470 0.001 0.000 0.637 14 S C -0.411 174.190 174.600 0.001 0.000 2.505 14 S CA 0.692 58.894 58.200 0.002 0.000 2.686 14 S CB -0.103 63.097 63.200 0.001 0.000 0.330 14 S HN 0.327 8.642 8.310 0.009 0.000 1.795 15 K N -1.011 119.388 120.400 -0.001 0.000 2.765 15 K HA 0.150 4.469 4.320 -0.000 0.000 0.168 15 K C 0.306 176.904 176.600 -0.003 0.000 1.849 15 K CA 0.497 56.783 56.287 -0.001 0.000 1.350 15 K CB 0.910 33.409 32.500 -0.002 0.000 2.021 15 K HN 0.352 8.600 8.250 -0.003 0.000 0.603 16 K N -0.506 119.891 120.400 -0.005 0.000 2.735 16 K HA 0.126 4.443 4.320 -0.005 0.000 0.197 16 K C -0.113 176.482 176.600 -0.008 0.000 1.468 16 K CA 0.030 56.313 56.287 -0.006 0.000 1.109 16 K CB 1.326 33.822 32.500 -0.007 0.000 1.732 16 K HN -0.365 7.882 8.250 -0.006 0.000 0.541 17 R N 2.172 122.665 120.500 -0.011 0.000 2.490 17 R HA 0.057 4.388 4.340 -0.014 0.000 0.278 17 R C -0.169 176.123 176.300 -0.013 0.000 1.069 17 R CA -0.496 55.595 56.100 -0.015 0.000 1.080 17 R CB 0.559 30.846 30.300 -0.021 0.000 1.030 17 R HN -0.213 8.050 8.270 -0.011 0.000 0.491 18 K N 1.257 121.648 120.400 -0.014 0.000 2.090 18 K HA 0.072 4.389 4.320 -0.006 0.000 0.250 18 K C -0.079 176.512 176.600 -0.015 0.000 1.004 18 K CA -0.651 55.629 56.287 -0.011 0.000 0.919 18 K CB 1.326 33.821 32.500 -0.008 0.000 1.045 18 K HN 0.172 8.413 8.250 -0.016 0.000 0.471 19 R N 0.402 120.898 120.500 -0.007 0.000 2.242 19 R HA 0.140 4.469 4.340 -0.018 0.000 0.334 19 R C -0.783 175.512 176.300 -0.009 0.000 1.071 19 R CA 0.479 56.576 56.100 -0.006 0.000 0.922 19 R CB -0.232 30.077 30.300 0.015 0.000 1.023 19 R HN 0.219 8.489 8.270 -0.001 0.000 0.458 20 S N 2.518 118.197 115.700 -0.035 0.000 2.701 20 S HA 0.144 4.608 4.470 -0.010 0.000 0.228 20 S C -1.169 173.377 174.600 -0.090 0.000 0.948 20 S CA -0.705 57.473 58.200 -0.038 0.000 1.129 20 S CB 0.708 63.887 63.200 -0.035 0.000 1.352 20 S HN 0.271 8.547 8.310 -0.056 0.000 0.446 21 R N 1.051 121.473 120.500 -0.129 0.000 2.643 21 R HA 0.192 4.306 4.340 -0.375 0.000 0.272 21 R C -0.609 175.570 176.300 -0.201 0.000 0.995 21 R CA -1.034 54.846 56.100 -0.367 0.000 1.032 21 R CB 0.487 30.394 30.300 -0.656 0.000 1.126 21 R HN -0.467 7.765 8.270 -0.063 0.000 0.505 22 W N -2.064 119.236 121.300 -0.000 0.000 3.609 22 W HA -0.169 4.491 4.660 -0.000 0.000 0.440 22 W C -1.038 175.481 176.519 -0.000 0.000 1.812 22 W CA -0.409 56.936 57.345 -0.000 0.000 0.562 22 W CB -1.006 28.453 29.460 -0.000 0.000 2.872 22 W HN 0.102 7.847 8.180 -0.726 0.000 0.611 23 N N 2.709 121.500 118.700 0.152 0.000 2.617 23 N HA 0.127 4.930 4.740 0.105 0.000 0.263 23 N C -1.401 174.156 175.510 0.079 0.000 1.074 23 N CA 0.413 53.519 53.050 0.093 0.000 0.841 23 N CB 1.159 39.670 38.487 0.040 0.000 1.221 23 N HN -0.008 8.444 8.380 0.121 0.000 0.529 24 Q N 1.858 121.707 119.800 0.082 0.000 2.135 24 Q HA 0.060 4.428 4.340 0.047 0.000 0.175 24 Q C -1.289 174.740 176.000 0.048 0.000 0.703 24 Q CA 0.718 56.557 55.803 0.061 0.000 0.834 24 Q CB 1.304 30.084 28.738 0.070 0.000 1.229 24 Q HN 0.318 8.643 8.270 0.092 0.000 0.388 25 D N 0.000 120.431 120.400 0.052 0.000 0.000 25 D HA 0.000 4.656 4.640 0.027 0.000 0.000 25 D CA 0.000 54.020 54.000 0.033 0.000 0.000 25 D CB 0.000 40.813 40.800 0.022 0.000 0.000 25 D HN 0.000 8.413 8.370 0.072 0.000 0.000