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 2zck_1_S DATA FIRST_RESID 498 DATA SEQUENCE KGISSQY 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 498 K HA 0.000 nan 4.320 nan 0.000 0.191 498 K C 0.000 176.603 176.600 0.005 0.000 0.988 498 K CA 0.000 56.289 56.287 0.003 0.000 0.838 498 K CB 0.000 32.501 32.500 0.001 0.000 1.064 499 G N 1.053 109.856 108.800 0.006 0.000 2.358 499 G HA2 0.306 4.266 3.960 0.000 0.000 0.303 499 G HA3 0.306 4.266 3.960 0.000 0.000 0.303 499 G C -2.252 172.654 174.900 0.010 0.000 1.537 499 G CA -0.496 44.610 45.100 0.009 0.000 0.928 499 G HN 0.193 nan 8.290 nan 0.000 0.656 500 I N 1.040 121.619 120.570 0.015 0.000 2.304 500 I HA 0.754 4.924 4.170 0.000 0.000 0.291 500 I C 0.125 176.257 176.117 0.024 0.000 1.018 500 I CA -0.164 61.146 61.300 0.017 0.000 1.260 500 I CB 1.024 39.035 38.000 0.018 0.000 1.390 500 I HN 0.471 nan 8.210 nan 0.000 0.475 501 S N 4.758 120.468 115.700 0.016 0.000 2.726 501 S HA 0.922 5.392 4.470 0.000 0.000 0.308 501 S C -0.708 173.902 174.600 0.016 0.000 1.115 501 S CA -0.464 57.744 58.200 0.014 0.000 0.965 501 S CB 1.628 64.818 63.200 -0.017 0.000 1.145 501 S HN 0.894 nan 8.310 nan 0.000 0.532 502 S N 0.132 115.836 115.700 0.005 0.000 2.565 502 S HA 0.353 4.823 4.470 0.000 0.000 0.274 502 S C -1.849 172.727 174.600 -0.040 0.000 1.144 502 S CA -1.028 57.184 58.200 0.021 0.000 0.849 502 S CB 0.659 63.916 63.200 0.094 0.000 1.103 502 S HN 0.609 nan 8.310 nan 0.000 0.455 503 Q N 1.318 121.104 119.800 -0.023 0.000 2.352 503 Q HA 0.341 4.681 4.340 0.000 0.000 0.260 503 Q C -0.610 175.457 176.000 0.112 0.000 0.976 503 Q CA -0.052 55.720 55.803 -0.051 0.000 0.881 503 Q CB 0.667 29.393 28.738 -0.020 0.000 1.235 503 Q HN 0.698 nan 8.270 nan 0.000 0.419 504 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 504 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 504 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 504 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 504 Y HN 0.000 nan 8.280 nan 0.000 0.758