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 1t1z_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALYNTAAAL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 L N 2.183 123.439 121.223 0.054 0.000 2.482 2 L HA 0.153 4.493 4.340 0.000 0.000 0.273 2 L C 0.730 177.687 176.870 0.146 0.000 1.228 2 L CA -0.119 54.771 54.840 0.082 0.000 0.827 2 L CB 0.437 42.532 42.059 0.059 0.000 1.099 2 L HN 0.831 nan 8.230 nan 0.000 0.494 3 Y N 1.506 121.806 120.300 -0.000 0.000 2.379 3 Y HA -0.094 4.456 4.550 -0.000 0.000 0.337 3 Y C 1.327 177.227 175.900 -0.000 0.000 1.238 3 Y CA -0.392 57.708 58.100 -0.000 0.000 1.405 3 Y CB 0.737 39.197 38.460 -0.000 0.000 1.310 3 Y HN 0.651 nan 8.280 nan 0.000 0.569 4 N N 1.268 119.843 118.700 -0.207 0.000 2.124 4 N HA -0.064 4.676 4.740 0.000 0.000 0.189 4 N C -0.388 174.851 175.510 -0.452 0.000 1.050 4 N CA 1.140 54.019 53.050 -0.284 0.000 0.848 4 N CB -0.075 38.306 38.487 -0.175 0.000 1.027 4 N HN 0.572 nan 8.380 nan 0.000 0.435 5 T N 0.874 114.977 114.554 -0.751 0.000 2.799 5 T HA 0.603 4.953 4.350 0.000 0.000 0.286 5 T C -0.530 173.865 174.700 -0.508 0.000 0.973 5 T CA -0.595 61.206 62.100 -0.498 0.000 1.035 5 T CB 1.639 70.314 68.868 -0.321 0.000 0.932 5 T HN 0.265 nan 8.240 nan 0.000 0.469 6 A N 2.559 125.248 122.820 -0.219 0.000 2.291 6 A HA 0.778 5.098 4.320 0.000 0.000 0.311 6 A C 0.248 177.811 177.584 -0.034 0.000 1.224 6 A CA -0.879 51.113 52.037 -0.075 0.000 0.821 6 A CB 0.517 19.500 19.000 -0.028 0.000 1.172 6 A HN 1.015 nan 8.150 nan 0.000 0.494 7 A N 2.144 124.968 122.820 0.006 0.000 2.401 7 A HA 0.644 4.964 4.320 0.000 0.000 0.259 7 A C 0.795 178.386 177.584 0.011 0.000 1.103 7 A CA 0.272 52.314 52.037 0.008 0.000 0.789 7 A CB 0.098 19.114 19.000 0.026 0.000 1.035 7 A HN 2.038 nan 8.150 nan 0.000 0.491 8 A N 2.542 125.364 122.820 0.004 0.000 2.407 8 A HA 0.538 4.858 4.320 0.000 0.000 0.248 8 A C 0.553 178.142 177.584 0.009 0.000 1.082 8 A CA -0.390 51.650 52.037 0.005 0.000 0.785 8 A CB -0.045 18.955 19.000 0.000 0.000 1.020 8 A HN 0.864 nan 8.150 nan 0.000 0.489 9 L N 0.000 121.228 121.223 0.009 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.846 54.840 0.009 0.000 0.813 9 L CB 0.000 42.064 42.059 0.009 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502