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 2o4r_1_C DATA FIRST_RESID 625 DATA SEQUENCE KNHPMLMNLL K 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 625 K HA 0.000 nan 4.320 nan 0.000 0.191 625 K C 0.000 176.481 176.600 -0.199 0.000 0.988 625 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 625 K CB 0.000 nan 32.500 nan 0.000 1.064 626 N N 1.564 120.186 118.700 -0.131 0.000 2.883 626 N HA -0.086 4.653 4.740 -0.000 0.000 0.277 626 N C -0.510 174.750 175.510 -0.418 0.000 1.707 626 N CA 0.571 53.524 53.050 -0.163 0.000 1.494 626 N CB -2.401 36.014 38.487 -0.121 0.000 0.821 626 N HN 0.857 nan 8.380 nan 0.000 0.482 627 H N 1.356 120.426 119.070 -0.000 0.000 2.439 627 H HA 0.217 4.773 4.556 -0.000 0.000 0.230 627 H C -1.942 173.386 175.328 -0.000 0.000 1.420 627 H CA -0.643 55.405 56.048 -0.000 0.000 1.305 627 H CB 1.238 31.000 29.762 -0.000 0.000 1.667 627 H HN 0.613 nan 8.280 nan 0.000 0.515 628 P HA -0.160 nan 4.420 nan 0.000 0.216 628 P C 1.593 178.917 177.300 0.041 0.000 1.150 628 P CA 1.053 64.175 63.100 0.038 0.000 0.837 628 P CB 0.472 32.179 31.700 0.011 0.000 0.786 629 M N -1.419 118.207 119.600 0.044 0.000 2.123 629 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 629 M C 2.215 178.540 176.300 0.042 0.000 1.069 629 M CA 1.297 56.619 55.300 0.036 0.000 1.133 629 M CB -0.891 31.727 32.600 0.031 0.000 1.356 629 M HN -0.097 nan 8.290 nan 0.000 0.415 630 L N 0.474 121.736 121.223 0.065 0.000 2.012 630 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 630 L C 2.427 179.318 176.870 0.034 0.000 1.073 630 L CA 1.979 56.847 54.840 0.047 0.000 0.748 630 L CB -0.789 41.303 42.059 0.054 0.000 0.891 630 L HN 0.273 nan 8.230 nan 0.000 0.431 631 M N -0.049 119.582 119.600 0.052 0.000 2.080 631 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 631 M C 2.140 178.454 176.300 0.023 0.000 1.068 631 M CA 1.962 57.284 55.300 0.036 0.000 1.109 631 M CB -1.018 31.612 32.600 0.049 0.000 1.342 631 M HN 0.531 nan 8.290 nan 0.000 0.405 632 N N 0.016 118.730 118.700 0.024 0.000 2.069 632 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 632 N C 1.717 177.234 175.510 0.012 0.000 1.031 632 N CA 1.886 54.945 53.050 0.016 0.000 0.852 632 N CB -0.197 38.299 38.487 0.015 0.000 1.018 632 N HN 0.471 nan 8.380 nan 0.000 0.423 633 L N 0.758 121.989 121.223 0.013 0.000 2.201 633 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 633 L C 2.254 179.127 176.870 0.005 0.000 1.105 633 L CA 0.447 55.292 54.840 0.009 0.000 0.775 633 L CB -0.179 41.885 42.059 0.009 0.000 0.913 633 L HN 0.207 nan 8.230 nan 0.000 0.440 634 L N -0.237 120.989 121.223 0.005 0.000 2.478 634 L HA -0.039 4.301 4.340 -0.000 0.000 0.223 634 L C 0.913 177.784 176.870 0.002 0.000 1.140 634 L CA 0.168 55.009 54.840 0.001 0.000 0.842 634 L CB -0.249 41.808 42.059 -0.002 0.000 0.953 634 L HN 0.289 nan 8.230 nan 0.000 0.452 635 K N 0.000 120.403 120.400 0.004 0.000 0.000 635 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 635 K CA 0.000 56.290 56.287 0.004 0.000 0.000 635 K CB 0.000 32.502 32.500 0.003 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000