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 3c9c_1_B DATA FIRST_RESID 31 DATA SEQUENCE KPAIRRLARR G 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 31 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 31 K C 0.000 176.600 176.600 -0.000 0.000 0.988 31 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 31 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 32 P HA 0.149 4.569 4.420 -0.000 0.000 0.253 32 P C 0.746 178.046 177.300 -0.000 0.000 1.260 32 P CA 0.326 63.426 63.100 -0.000 0.000 0.800 32 P CB 0.255 31.954 31.700 -0.000 0.000 1.162 33 A N -0.163 122.657 122.820 -0.000 0.000 2.238 33 A HA 0.091 4.411 4.320 -0.000 0.000 0.208 33 A C 1.975 179.559 177.584 -0.000 0.000 1.177 33 A CA 0.193 52.230 52.037 -0.000 0.000 0.804 33 A CB -0.940 18.060 19.000 -0.000 0.000 0.823 33 A HN 0.150 8.300 8.150 -0.000 0.000 0.482 34 I N -1.040 119.530 120.570 -0.000 0.000 2.406 34 I HA -0.170 4.000 4.170 -0.000 0.000 0.249 34 I C 2.568 178.685 176.117 -0.000 0.000 1.122 34 I CA 0.764 62.064 61.300 -0.000 0.000 1.431 34 I CB -0.275 37.725 38.000 -0.000 0.000 1.087 34 I HN 0.292 8.502 8.210 -0.000 0.000 0.424 35 R N 0.693 121.193 120.500 -0.000 0.000 2.096 35 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 35 R C 2.416 178.716 176.300 -0.000 0.000 1.127 35 R CA 1.134 57.234 56.100 -0.000 0.000 0.968 35 R CB -0.229 30.071 30.300 -0.000 0.000 0.861 35 R HN 0.373 8.643 8.270 -0.000 0.000 0.440 36 R N 0.311 120.811 120.500 -0.000 0.000 2.073 36 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 36 R C 2.310 178.610 176.300 -0.000 0.000 1.120 36 R CA 0.858 56.958 56.100 -0.000 0.000 0.967 36 R CB -0.526 29.774 30.300 -0.000 0.000 0.862 36 R HN 0.120 8.390 8.270 -0.000 0.000 0.436 37 L N 1.244 122.467 121.223 -0.000 0.000 2.042 37 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 37 L C 2.274 179.144 176.870 -0.000 0.000 1.076 37 L CA 1.905 56.745 54.840 -0.000 0.000 0.749 37 L CB -0.553 41.506 42.059 -0.000 0.000 0.893 37 L HN 0.132 8.362 8.230 -0.000 0.000 0.432 38 A N -0.898 121.922 122.820 -0.000 0.000 2.015 38 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 38 A C 2.321 179.905 177.584 -0.000 0.000 1.163 38 A CA 1.161 53.198 52.037 -0.000 0.000 0.646 38 A CB -0.500 18.500 19.000 -0.000 0.000 0.806 38 A HN 0.411 8.561 8.150 -0.000 0.000 0.448 39 R N -0.304 120.196 120.500 -0.000 0.000 2.115 39 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 39 R C 1.244 177.544 176.300 -0.000 0.000 1.100 39 R CA 0.581 56.681 56.100 -0.000 0.000 0.980 39 R CB -0.486 29.814 30.300 -0.000 0.000 0.875 39 R HN 0.629 8.899 8.270 -0.000 0.000 0.445 40 R N 0.337 120.837 120.500 -0.000 0.000 2.490 40 R HA 0.311 4.651 4.340 -0.000 0.000 0.280 40 R C -0.262 176.038 176.300 -0.000 0.000 1.077 40 R CA 0.638 56.738 56.100 -0.000 0.000 1.065 40 R CB 0.720 31.020 30.300 -0.000 0.000 1.003 40 R HN 0.202 8.472 8.270 -0.000 0.000 0.470 41 G N 0.000 108.800 108.800 -0.000 0.000 0.000 41 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 41 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 41 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 41 G HN 0.000 8.290 8.290 -0.000 0.000 0.000