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 3eq0_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEE 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 54 G C 0.000 174.997 174.900 0.162 0.000 0.946 54 G CA 0.000 45.210 45.100 0.184 0.000 0.502 55 D N 0.452 120.952 120.400 0.167 0.000 2.355 55 D HA 0.471 5.110 4.640 -0.002 0.000 0.218 55 D C 0.449 176.625 176.300 -0.207 0.000 1.004 55 D CA -0.039 53.930 54.000 -0.052 0.000 0.880 55 D CB -0.258 40.452 40.800 -0.151 0.000 0.911 55 D HN 0.223 nan 8.370 nan 0.000 0.528 56 F N 1.016 120.966 119.950 -0.000 0.000 2.444 56 F HA 0.272 4.799 4.527 -0.000 0.000 0.360 56 F C 0.850 176.650 175.800 -0.000 0.000 1.106 56 F CA -0.993 57.007 58.000 -0.000 0.000 1.170 56 F CB 1.052 40.052 39.000 -0.000 0.000 1.113 56 F HN 0.100 nan 8.300 nan 0.000 0.521 57 E N 2.679 122.931 120.200 0.087 0.000 2.442 57 E HA 0.184 4.532 4.350 -0.002 0.000 0.262 57 E C 0.182 176.841 176.600 0.098 0.000 1.004 57 E CA -0.214 56.225 56.400 0.065 0.000 0.928 57 E CB 0.645 30.363 29.700 0.030 0.000 0.937 57 E HN 0.710 nan 8.360 nan 0.000 0.446 58 E N 4.930 125.170 120.200 0.066 0.000 2.465 58 E HA 0.131 4.480 4.350 -0.002 0.000 0.260 58 E C 0.356 176.983 176.600 0.046 0.000 0.980 58 E CA 0.485 56.917 56.400 0.054 0.000 0.927 58 E CB -0.109 29.612 29.700 0.036 0.000 0.934 58 E HN 0.496 nan 8.360 nan 0.000 0.459 59 I N -0.651 119.943 120.570 0.040 0.000 2.797 59 I HA 0.697 4.865 4.170 -0.002 0.000 0.310 59 I C -2.123 174.006 176.117 0.020 0.000 0.990 59 I CA -2.295 59.023 61.300 0.030 0.000 1.228 59 I CB 1.005 39.020 38.000 0.025 0.000 1.406 59 I HN 0.274 nan 8.210 nan 0.000 0.534 60 P HA 0.157 nan 4.420 nan 0.000 0.266 60 P C 0.701 178.006 177.300 0.008 0.000 1.193 60 P CA 0.244 63.350 63.100 0.011 0.000 0.770 60 P CB 0.564 32.270 31.700 0.010 0.000 0.836 61 E N 0.907 121.111 120.200 0.007 0.000 2.204 61 E HA -0.036 4.312 4.350 -0.002 0.000 0.195 61 E C 1.145 177.747 176.600 0.002 0.000 0.990 61 E CA 1.625 58.028 56.400 0.004 0.000 0.821 61 E CB -1.269 28.433 29.700 0.004 0.000 0.750 61 E HN 0.801 nan 8.360 nan 0.000 0.477 62 E N 0.000 120.202 120.200 0.003 0.000 2.725 62 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 62 E CA 0.000 56.401 56.400 0.002 0.000 0.976 62 E CB 0.000 29.702 29.700 0.003 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440