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 1kpv_1_P DATA FIRST_RESID 1 DATA SEQUENCE FAPGNYPAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.002 0.000 0.967 1 F CA 0.000 58.000 58.000 0.001 0.000 1.383 1 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 2 A N 5.706 128.307 122.820 -0.366 0.000 2.466 2 A HA 0.569 4.889 4.320 -0.000 0.000 0.238 2 A C -2.244 175.160 177.584 -0.299 0.000 1.074 2 A CA -0.800 51.085 52.037 -0.252 0.000 0.774 2 A CB -0.498 18.386 19.000 -0.193 0.000 1.015 2 A HN 0.489 nan 8.150 nan 0.000 0.498 3 P HA 0.368 nan 4.420 nan 0.000 0.267 3 P C 0.206 177.318 177.300 -0.314 0.000 1.200 3 P CA 0.350 63.278 63.100 -0.287 0.000 0.772 3 P CB 0.696 32.109 31.700 -0.477 0.000 0.855 4 G N 1.095 109.733 108.800 -0.270 0.000 2.453 4 G HA2 0.444 4.404 3.960 -0.000 0.000 0.323 4 G HA3 0.444 4.404 3.960 -0.000 0.000 0.323 4 G C -0.703 174.085 174.900 -0.188 0.000 1.198 4 G CA -0.654 44.335 45.100 -0.185 0.000 0.959 4 G HN 0.563 nan 8.290 nan 0.000 0.482 5 N N -0.864 117.786 118.700 -0.084 0.000 2.814 5 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 5 N C -0.883 174.597 175.510 -0.050 0.000 1.089 5 N CA 0.405 53.431 53.050 -0.039 0.000 0.682 5 N CB -1.592 36.867 38.487 -0.046 0.000 0.970 5 N HN 0.634 nan 8.380 nan 0.000 0.554 6 Y N 0.821 121.110 120.300 -0.017 0.000 2.802 6 Y HA 0.113 4.663 4.550 -0.000 0.000 0.351 6 Y C -1.011 174.883 175.900 -0.009 0.000 1.237 6 Y CA -0.843 57.249 58.100 -0.014 0.000 1.599 6 Y CB -0.172 38.278 38.460 -0.016 0.000 1.214 6 Y HN 0.114 nan 8.280 nan 0.000 0.520 7 P HA 0.111 nan 4.420 nan 0.000 0.266 7 P C -0.447 176.894 177.300 0.069 0.000 1.195 7 P CA -0.291 62.846 63.100 0.063 0.000 0.768 7 P CB 0.694 32.416 31.700 0.037 0.000 0.838 8 A N 3.174 126.021 122.820 0.046 0.000 2.462 8 A HA 0.223 4.542 4.320 -0.000 0.000 0.243 8 A C 0.495 178.096 177.584 0.028 0.000 1.076 8 A CA -0.307 51.751 52.037 0.034 0.000 0.773 8 A CB -0.402 18.611 19.000 0.023 0.000 1.010 8 A HN 0.549 nan 8.150 nan 0.000 0.493 9 L N 0.000 121.236 121.223 0.021 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.850 54.840 0.016 0.000 0.813 9 L CB 0.000 42.064 42.059 0.009 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502