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 1f59_1_C DATA FIRST_RESID 8 DATA SEQUENCE DDSKPAFSFG ????XXXXXX XXXXXXXXXX XXX????AFS F 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.303 176.300 0.005 0.000 2.045 8 D CA 0.000 54.003 54.000 0.005 0.000 0.868 8 D CB 0.000 40.803 40.800 0.005 0.000 0.688 9 D N -0.491 119.913 120.400 0.006 0.000 2.957 9 D HA 0.063 4.703 4.640 0.000 0.000 0.352 9 D C -0.077 176.228 176.300 0.009 0.000 1.352 9 D CA -0.382 53.622 54.000 0.007 0.000 0.831 9 D CB -0.037 40.767 40.800 0.006 0.000 1.147 9 D HN 0.147 nan 8.370 nan 0.000 0.467 10 S N 0.435 116.141 115.700 0.010 0.000 2.558 10 S HA -0.063 4.407 4.470 0.000 0.000 0.293 10 S C 0.652 175.262 174.600 0.016 0.000 1.292 10 S CA -0.640 57.567 58.200 0.012 0.000 1.063 10 S CB 1.404 64.611 63.200 0.012 0.000 0.831 10 S HN 0.455 nan 8.310 nan 0.000 0.499 11 K N 2.999 123.410 120.400 0.018 0.000 2.616 11 K HA -0.119 4.201 4.320 0.000 0.000 0.276 11 K C -1.109 175.511 176.600 0.033 0.000 0.979 11 K CA -0.349 55.953 56.287 0.025 0.000 1.055 11 K CB -0.057 32.460 32.500 0.027 0.000 0.826 11 K HN 0.630 nan 8.250 nan 0.000 0.490 12 P HA 0.145 nan 4.420 nan 0.000 0.262 12 P C -1.078 176.260 177.300 0.064 0.000 1.339 12 P CA 0.092 63.221 63.100 0.048 0.000 0.706 12 P CB 0.095 31.827 31.700 0.054 0.000 1.424 13 A N -1.620 121.254 122.820 0.091 0.000 2.401 13 A HA 0.347 4.667 4.320 0.000 0.000 0.313 13 A C -1.211 176.469 177.584 0.160 0.000 1.013 13 A CA -0.644 51.464 52.037 0.119 0.000 1.034 13 A CB -0.785 18.262 19.000 0.079 0.000 1.324 13 A HN 0.237 nan 8.150 nan 0.000 0.366 14 F N 2.583 122.570 119.950 0.061 0.000 2.543 14 F HA 0.508 5.035 4.527 -0.000 0.000 0.375 14 F C 0.643 176.496 175.800 0.088 0.000 1.075 14 F CA 0.746 58.764 58.000 0.029 0.000 1.225 14 F CB 0.994 39.994 39.000 -0.001 0.000 1.099 14 F HN 0.441 nan 8.300 nan 0.000 0.561 15 S N 6.644 121.981 115.700 -0.605 0.000 2.433 15 S HA 0.439 4.909 4.470 0.000 0.000 0.310 15 S C -0.872 173.395 174.600 -0.556 0.000 1.097 15 S CA -0.389 57.599 58.200 -0.354 0.000 1.103 15 S CB 0.125 63.190 63.200 -0.226 0.000 0.992 15 S HN 0.378 nan 8.310 nan 0.000 0.469 16 F N 2.900 122.692 119.950 -0.263 0.000 2.413 16 F HA 0.607 5.134 4.527 -0.000 0.000 0.359 16 F C 1.282 177.014 175.800 -0.114 0.000 1.122 16 F CA 0.076 57.986 58.000 -0.149 0.000 1.160 16 F CB 0.969 39.959 39.000 -0.017 0.000 1.146 16 F HN 0.803 nan 8.300 nan 0.000 0.514 46 F N -1.959 117.989 119.950 -0.003 0.000 2.662 46 F HA 0.574 5.101 4.527 0.000 0.000 0.312 46 F C -0.014 175.799 175.800 0.021 0.000 1.113 46 F CA -0.193 57.818 58.000 0.018 0.000 0.951 46 F CB 1.582 40.600 39.000 0.030 0.000 1.344 46 F HN 0.910 nan 8.300 nan 0.000 0.462 47 S N 1.377 116.648 115.700 -0.716 0.000 2.720 47 S HA 0.856 5.326 4.470 0.000 0.000 0.287 47 S C -1.714 172.730 174.600 -0.260 0.000 1.168 47 S CA -0.567 57.360 58.200 -0.454 0.000 0.832 47 S CB 2.411 65.496 63.200 -0.193 0.000 1.166 47 S HN 0.472 nan 8.310 nan 0.000 0.493 48 F N 0.000 119.729 119.950 -0.368 0.000 0.000 48 F HA 0.000 4.527 4.527 0.000 0.000 0.000 48 F CA 0.000 57.848 58.000 -0.254 0.000 0.000 48 F CB 0.000 38.894 39.000 -0.177 0.000 0.000 48 F HN 0.000 nan 8.300 nan 0.000 0.000