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 3kmr_1_C DATA FIRST_RESID 629 DATA SEQUENCE HKILHRLLQE 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 629 H HA 0.000 nan 4.556 nan 0.000 0.296 629 H C 0.000 175.455 175.328 0.211 0.000 0.993 629 H CA 0.000 56.126 56.048 0.130 0.000 1.023 629 H CB 0.000 29.786 29.762 0.039 0.000 1.292 630 K N 0.555 121.064 120.400 0.183 0.000 1.991 630 K HA -0.100 4.220 4.320 -0.000 0.000 0.212 630 K C 1.328 178.009 176.600 0.135 0.000 1.049 630 K CA 1.865 58.235 56.287 0.138 0.000 0.932 630 K CB 0.119 32.652 32.500 0.056 0.000 0.717 630 K HN 0.312 nan 8.250 nan 0.000 0.441 631 I N 1.098 121.725 120.570 0.096 0.000 2.179 631 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 631 I C 2.491 178.653 176.117 0.074 0.000 1.088 631 I CA 0.709 62.051 61.300 0.071 0.000 1.357 631 I CB -0.315 37.713 38.000 0.047 0.000 1.051 631 I HN 0.049 nan 8.210 nan 0.000 0.409 632 L N 0.547 121.814 121.223 0.075 0.000 2.042 632 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 632 L C 2.474 179.344 176.870 -0.000 0.000 1.076 632 L CA 2.087 56.937 54.840 0.018 0.000 0.749 632 L CB -0.879 41.170 42.059 -0.017 0.000 0.893 632 L HN 0.217 nan 8.230 nan 0.000 0.432 633 H N -1.278 117.822 119.070 0.050 0.000 2.352 633 H HA -0.170 4.386 4.556 0.000 0.000 0.299 633 H C 2.431 177.772 175.328 0.023 0.000 1.097 633 H CA 2.000 58.070 56.048 0.036 0.000 1.311 633 H CB 0.047 29.838 29.762 0.048 0.000 1.377 633 H HN 0.255 nan 8.280 nan 0.000 0.504 634 R N 0.560 121.151 120.500 0.151 0.000 2.073 634 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 634 R C 2.005 178.337 176.300 0.054 0.000 1.134 634 R CA 1.282 57.433 56.100 0.084 0.000 0.952 634 R CB -0.238 30.099 30.300 0.062 0.000 0.850 634 R HN 0.296 nan 8.270 nan 0.000 0.433 635 L N 0.640 121.888 121.223 0.042 0.000 2.083 635 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 635 L C 2.358 179.236 176.870 0.013 0.000 1.083 635 L CA 1.044 55.897 54.840 0.021 0.000 0.752 635 L CB -0.294 41.772 42.059 0.011 0.000 0.899 635 L HN 0.293 nan 8.230 nan 0.000 0.433 636 L N -0.879 120.351 121.223 0.011 0.000 2.291 636 L HA -0.173 4.167 4.340 -0.000 0.000 0.214 636 L C 2.567 179.449 176.870 0.020 0.000 1.120 636 L CA 0.811 55.651 54.840 0.001 0.000 0.799 636 L CB -0.270 41.770 42.059 -0.030 0.000 0.925 636 L HN 0.418 nan 8.230 nan 0.000 0.446 637 Q N -0.093 119.729 119.800 0.038 0.000 2.019 637 Q HA -0.030 4.310 4.340 -0.000 0.000 0.195 637 Q C 0.111 176.125 176.000 0.023 0.000 0.981 637 Q CA 0.322 56.147 55.803 0.036 0.000 0.832 637 Q CB 0.514 29.279 28.738 0.046 0.000 0.902 637 Q HN 0.214 nan 8.270 nan 0.000 0.461 638 E N 0.000 120.214 120.200 0.023 0.000 2.725 638 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 638 E CA 0.000 56.410 56.400 0.017 0.000 0.976 638 E CB 0.000 29.708 29.700 0.013 0.000 0.812 638 E HN 0.000 nan 8.360 nan 0.000 0.440