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 3d25_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLHDDLLEA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.312 62.300 0.021 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 2.096 123.339 121.223 0.033 0.000 2.473 2 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 2 L C 0.802 177.722 176.870 0.084 0.000 1.215 2 L CA -0.208 54.663 54.840 0.052 0.000 0.823 2 L CB 0.201 42.280 42.059 0.033 0.000 1.099 2 L HN 0.993 nan 8.230 nan 0.000 0.483 3 H N 1.070 120.140 119.070 -0.000 0.000 2.852 3 H HA -0.055 4.501 4.556 -0.000 0.000 0.362 3 H C 0.533 175.861 175.328 -0.000 0.000 1.122 3 H CA -0.107 55.941 56.048 -0.000 0.000 1.419 3 H CB 0.752 30.514 29.762 -0.000 0.000 1.401 3 H HN 0.638 nan 8.280 nan 0.000 0.609 4 D N 0.851 120.924 120.400 -0.545 0.000 2.323 4 D HA -0.018 4.622 4.640 -0.000 0.000 0.209 4 D C -0.379 175.724 176.300 -0.328 0.000 0.973 4 D CA 0.425 54.219 54.000 -0.342 0.000 0.874 4 D CB 0.305 40.955 40.800 -0.250 0.000 0.930 4 D HN 0.437 nan 8.370 nan 0.000 0.521 5 D N -0.658 119.462 120.400 -0.466 0.000 2.878 5 D HA 0.297 4.937 4.640 -0.000 0.000 0.211 5 D C -1.551 174.710 176.300 -0.066 0.000 1.271 5 D CA -0.521 53.361 54.000 -0.197 0.000 0.845 5 D CB 1.212 41.920 40.800 -0.154 0.000 1.679 5 D HN -0.045 nan 8.370 nan 0.000 0.536 6 L N 3.040 124.269 121.223 0.010 0.000 2.305 6 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 6 L C -0.130 176.762 176.870 0.037 0.000 1.013 6 L CA -1.185 53.693 54.840 0.063 0.000 0.819 6 L CB 1.539 43.634 42.059 0.060 0.000 1.227 6 L HN 0.351 nan 8.230 nan 0.000 0.417 7 L N 3.166 124.416 121.223 0.045 0.000 2.397 7 L HA 0.197 4.537 4.340 -0.000 0.000 0.271 7 L C 0.381 177.265 176.870 0.022 0.000 1.148 7 L CA 0.316 55.173 54.840 0.028 0.000 0.825 7 L CB 0.642 42.718 42.059 0.029 0.000 1.117 7 L HN 0.494 nan 8.230 nan 0.000 0.456 8 E N 2.833 123.042 120.200 0.015 0.000 2.398 8 E HA 0.327 4.677 4.350 -0.000 0.000 0.263 8 E C -0.059 176.548 176.600 0.011 0.000 1.046 8 E CA -0.021 56.386 56.400 0.012 0.000 0.908 8 E CB 0.609 30.314 29.700 0.008 0.000 0.963 8 E HN 0.810 nan 8.360 nan 0.000 0.431 9 A N 0.000 122.826 122.820 0.010 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.042 52.037 0.008 0.000 0.836 9 A CB 0.000 19.004 19.000 0.007 0.000 0.831 9 A HN 0.000 nan 8.150 nan 0.000 0.486