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_K 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 0.000 174.536 174.600 -0.107 0.000 1.055 2 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 2 S CB 0.000 63.116 63.200 -0.140 0.000 0.593 3 L N -2.564 118.593 121.223 -0.109 0.000 2.301 3 L HA 0.971 5.311 4.340 0.000 0.000 0.264 3 L C -1.781 175.028 176.870 -0.102 0.000 1.016 3 L CA -1.105 53.705 54.840 -0.049 0.000 0.821 3 L CB 1.086 43.158 42.059 0.020 0.000 1.346 3 L HN 0.802 nan 8.230 nan 0.000 0.429 4 W N 0.712 122.010 121.300 -0.004 0.000 2.391 4 W HA 0.491 5.151 4.660 -0.000 0.000 0.311 4 W C -0.030 176.482 176.519 -0.012 0.000 1.087 4 W CA -0.126 57.216 57.345 -0.006 0.000 1.209 4 W CB 0.969 30.423 29.460 -0.009 0.000 1.273 4 W HN 0.427 nan 8.180 nan 0.000 0.482 5 N N 1.249 120.074 118.700 0.208 0.000 2.482 5 N HA 0.246 4.986 4.740 0.000 0.000 0.260 5 N C 0.671 176.228 175.510 0.078 0.000 1.236 5 N CA 0.318 53.437 53.050 0.115 0.000 0.938 5 N CB 0.909 39.446 38.487 0.083 0.000 1.128 5 N HN 0.618 nan 8.380 nan 0.000 0.448 6 G N 0.862 109.671 108.800 0.016 0.000 3.199 6 G HA2 0.210 4.170 3.960 0.000 0.000 0.184 6 G HA3 0.210 4.170 3.960 0.000 0.000 0.184 6 G C -1.871 172.943 174.900 -0.143 0.000 1.974 6 G CA -0.038 45.033 45.100 -0.048 0.000 0.885 6 G HN 0.460 nan 8.290 nan 0.000 0.575 7 P HA 0.195 nan 4.420 nan 0.000 0.267 7 P C -0.578 176.626 177.300 -0.160 0.000 1.200 7 P CA 0.235 63.230 63.100 -0.173 0.000 0.772 7 P CB 0.180 31.840 31.700 -0.068 0.000 0.855 8 H N -0.064 119.019 119.070 0.021 0.000 2.757 8 H HA 0.127 4.684 4.556 0.000 0.000 0.370 8 H C 0.930 176.268 175.328 0.017 0.000 1.172 8 H CA -0.662 55.399 56.048 0.021 0.000 1.426 8 H CB 0.127 29.901 29.762 0.019 0.000 1.438 8 H HN 0.265 nan 8.280 nan 0.000 0.612 9 L N 0.000 121.315 121.223 0.153 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.891 54.840 0.085 0.000 0.813 9 L CB 0.000 42.096 42.059 0.061 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502