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 2zfq_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 0.000 174.979 174.900 0.131 0.000 0.946 54 G CA 0.000 45.188 45.100 0.146 0.000 0.502 55 D N -0.929 119.559 120.400 0.148 0.000 2.340 55 D HA 0.165 4.804 4.640 -0.002 0.000 0.220 55 D C -0.056 176.170 176.300 -0.122 0.000 1.039 55 D CA -0.086 53.904 54.000 -0.017 0.000 0.866 55 D CB -0.060 40.681 40.800 -0.099 0.000 0.913 55 D HN 0.108 nan 8.370 nan 0.000 0.523 56 F N 1.446 121.396 119.950 -0.000 0.000 2.404 56 F HA 0.248 4.775 4.527 -0.000 0.000 0.345 56 F C 0.935 176.735 175.800 -0.000 0.000 1.110 56 F CA -0.991 57.009 58.000 -0.000 0.000 1.130 56 F CB 0.982 39.982 39.000 -0.000 0.000 1.129 56 F HN -0.189 nan 8.300 nan 0.000 0.500 57 E N 2.918 123.200 120.200 0.136 0.000 2.413 57 E HA 0.041 4.390 4.350 -0.002 0.000 0.263 57 E C -0.466 176.200 176.600 0.111 0.000 1.015 57 E CA -0.595 55.859 56.400 0.090 0.000 0.916 57 E CB 0.528 30.258 29.700 0.051 0.000 0.947 57 E HN 0.681 nan 8.360 nan 0.000 0.440 58 E N 4.503 124.745 120.200 0.070 0.000 2.392 58 E HA 0.135 4.484 4.350 -0.002 0.000 0.264 58 E C 0.283 176.910 176.600 0.045 0.000 1.024 58 E CA -0.376 56.056 56.400 0.054 0.000 0.903 58 E CB 0.550 30.272 29.700 0.036 0.000 0.963 58 E HN 0.474 nan 8.360 nan 0.000 0.432 59 I N -1.038 119.553 120.570 0.035 0.000 2.664 59 I HA 0.452 4.621 4.170 -0.002 0.000 0.308 59 I C -2.117 174.010 176.117 0.017 0.000 0.984 59 I CA -3.018 58.298 61.300 0.027 0.000 1.213 59 I CB 0.468 38.480 38.000 0.020 0.000 1.379 59 I HN 0.345 nan 8.210 nan 0.000 0.501 60 P HA 0.043 nan 4.420 nan 0.000 0.262 60 P C 0.254 177.558 177.300 0.006 0.000 1.182 60 P CA 0.283 63.389 63.100 0.010 0.000 0.761 60 P CB 0.502 32.208 31.700 0.009 0.000 0.795 61 E N 1.430 121.634 120.200 0.006 0.000 2.187 61 E HA -0.208 4.141 4.350 -0.002 0.000 0.199 61 E C 0.984 177.585 176.600 0.001 0.000 1.004 61 E CA 0.954 57.355 56.400 0.003 0.000 0.813 61 E CB 0.073 29.774 29.700 0.003 0.000 0.736 61 E HN 0.619 nan 8.360 nan 0.000 0.468 62 E N 0.000 120.201 120.200 0.002 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 0.001 0.000 0.976 62 E CB 0.000 29.701 29.700 0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440