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 2zok_1_I DATA FIRST_RESID 2 DATA SEQUENCE SLWNGPHL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.537 174.600 -0.105 0.000 1.055 2 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 2 S CB 0.000 63.117 63.200 -0.138 0.000 0.593 3 L N -2.307 118.848 121.223 -0.113 0.000 2.333 3 L HA 0.946 5.286 4.340 -0.000 0.000 0.263 3 L C -1.757 175.041 176.870 -0.120 0.000 1.014 3 L CA -1.047 53.758 54.840 -0.058 0.000 0.820 3 L CB 1.194 43.261 42.059 0.013 0.000 1.352 3 L HN 0.823 nan 8.230 nan 0.000 0.421 4 W N 1.270 122.568 121.300 -0.004 0.000 2.338 4 W HA 0.453 5.113 4.660 0.000 0.000 0.307 4 W C 0.101 176.613 176.519 -0.012 0.000 1.167 4 W CA -0.080 57.261 57.345 -0.006 0.000 1.208 4 W CB 0.935 30.389 29.460 -0.010 0.000 1.228 4 W HN 0.471 nan 8.180 nan 0.000 0.499 5 N N 1.415 120.244 118.700 0.216 0.000 2.482 5 N HA 0.257 4.997 4.740 -0.000 0.000 0.260 5 N C 0.657 176.218 175.510 0.085 0.000 1.236 5 N CA 0.182 53.303 53.050 0.118 0.000 0.938 5 N CB 0.901 39.437 38.487 0.082 0.000 1.128 5 N HN 0.597 nan 8.380 nan 0.000 0.448 6 G N 0.784 109.597 108.800 0.021 0.000 3.287 6 G HA2 0.201 4.161 3.960 -0.000 0.000 0.172 6 G HA3 0.201 4.161 3.960 -0.000 0.000 0.172 6 G C -1.861 172.958 174.900 -0.135 0.000 1.922 6 G CA -0.046 45.028 45.100 -0.044 0.000 0.952 6 G HN 0.453 nan 8.290 nan 0.000 0.520 7 P HA 0.179 nan 4.420 nan 0.000 0.266 7 P C -0.524 176.691 177.300 -0.142 0.000 1.193 7 P CA 0.285 63.292 63.100 -0.156 0.000 0.770 7 P CB 0.179 31.845 31.700 -0.057 0.000 0.836 8 H N -0.263 118.821 119.070 0.023 0.000 2.671 8 H HA 0.164 4.720 4.556 -0.000 0.000 0.372 8 H C 0.912 176.251 175.328 0.018 0.000 1.227 8 H CA -0.736 55.326 56.048 0.023 0.000 1.426 8 H CB 0.123 29.897 29.762 0.021 0.000 1.480 8 H HN 0.256 nan 8.280 nan 0.000 0.611 9 L N 0.000 121.318 121.223 0.158 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.892 54.840 0.086 0.000 0.813 9 L CB 0.000 42.095 42.059 0.060 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502