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 1rkg_1_C DATA FIRST_RESID 626 DATA SEQUENCE NHPMLMNLLK D 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 626 N HA 0.000 nan 4.740 nan 0.000 0.220 626 N C 0.000 175.310 175.510 -0.334 0.000 1.280 626 N CA 0.000 52.984 53.050 -0.110 0.000 0.885 626 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 627 H N 1.419 120.489 119.070 -0.000 0.000 2.511 627 H HA 0.351 4.907 4.556 -0.000 0.000 0.228 627 H C -1.805 173.523 175.328 -0.000 0.000 1.424 627 H CA -0.992 55.056 56.048 -0.000 0.000 1.321 627 H CB 1.387 31.149 29.762 -0.000 0.000 1.720 627 H HN 0.561 nan 8.280 nan 0.000 0.512 628 P HA -0.172 nan 4.420 nan 0.000 0.218 628 P C 1.395 178.719 177.300 0.040 0.000 1.149 628 P CA 1.192 64.315 63.100 0.038 0.000 0.817 628 P CB 0.575 32.281 31.700 0.011 0.000 0.785 629 M N -1.307 118.318 119.600 0.042 0.000 2.123 629 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 629 M C 2.155 178.481 176.300 0.043 0.000 1.069 629 M CA 1.199 56.521 55.300 0.036 0.000 1.133 629 M CB -0.806 31.812 32.600 0.030 0.000 1.356 629 M HN -0.115 nan 8.290 nan 0.000 0.415 630 L N 0.380 121.644 121.223 0.067 0.000 2.042 630 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 630 L C 2.306 179.197 176.870 0.035 0.000 1.076 630 L CA 1.931 56.802 54.840 0.051 0.000 0.749 630 L CB -0.683 41.414 42.059 0.063 0.000 0.893 630 L HN 0.321 nan 8.230 nan 0.000 0.432 631 M N -0.932 118.697 119.600 0.049 0.000 2.132 631 M HA -0.238 4.242 4.480 -0.000 0.000 0.263 631 M C 2.174 178.487 176.300 0.021 0.000 1.065 631 M CA 1.887 57.207 55.300 0.032 0.000 1.122 631 M CB -0.415 32.209 32.600 0.041 0.000 1.365 631 M HN 0.506 nan 8.290 nan 0.000 0.411 632 N N 0.675 119.388 118.700 0.023 0.000 2.036 632 N HA -0.207 4.533 4.740 -0.000 0.000 0.195 632 N C 1.632 177.149 175.510 0.012 0.000 1.037 632 N CA 1.660 54.720 53.050 0.016 0.000 0.855 632 N CB -0.241 38.255 38.487 0.015 0.000 1.033 632 N HN 0.381 nan 8.380 nan 0.000 0.423 633 L N 0.720 121.951 121.223 0.013 0.000 2.201 633 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 633 L C 2.312 179.185 176.870 0.006 0.000 1.105 633 L CA 0.521 55.367 54.840 0.009 0.000 0.775 633 L CB -0.180 41.885 42.059 0.010 0.000 0.913 633 L HN 0.227 nan 8.230 nan 0.000 0.440 634 L N -0.034 121.192 121.223 0.005 0.000 2.418 634 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 634 L C 1.378 178.249 176.870 0.002 0.000 1.125 634 L CA 0.024 54.865 54.840 0.001 0.000 0.835 634 L CB -0.168 41.890 42.059 -0.002 0.000 0.953 634 L HN 0.254 nan 8.230 nan 0.000 0.454 635 K N 0.892 121.294 120.400 0.004 0.000 2.469 635 K HA 0.116 4.436 4.320 -0.000 0.000 0.274 635 K C -0.111 176.490 176.600 0.002 0.000 0.983 635 K CA 0.419 56.708 56.287 0.004 0.000 0.974 635 K CB 0.207 32.710 32.500 0.006 0.000 0.913 635 K HN 0.036 nan 8.250 nan 0.000 0.493 636 D N 0.000 120.401 120.400 0.002 0.000 0.000 636 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 636 D CA 0.000 54.001 54.000 0.001 0.000 0.000 636 D CB 0.000 40.800 40.800 0.001 0.000 0.000 636 D HN 0.000 nan 8.370 nan 0.000 0.000