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 1nak_1_Q DATA FIRST_RESID 312 DATA SEQUENCE KRIHIXXGPG RA 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 312 K HA 0.000 nan 4.320 nan 0.000 0.191 312 K C 0.000 176.526 176.600 -0.124 0.000 0.988 312 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 312 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 313 R N 2.374 122.769 120.500 -0.176 0.000 2.248 313 R HA 0.267 4.607 4.340 -0.000 0.000 0.328 313 R C 0.996 176.995 176.300 -0.501 0.000 1.067 313 R CA 0.254 56.167 56.100 -0.310 0.000 0.924 313 R CB 0.564 30.700 30.300 -0.273 0.000 1.013 313 R HN 0.483 nan 8.270 nan 0.000 0.454 314 I N -0.836 119.508 120.570 -0.377 0.000 4.018 314 I HA 0.138 4.308 4.170 -0.000 0.000 0.337 314 I C -0.603 175.418 176.117 -0.159 0.000 1.327 314 I CA -0.390 60.758 61.300 -0.253 0.000 1.100 314 I CB 0.016 37.954 38.000 -0.102 0.000 1.025 314 I HN 0.688 nan 8.210 nan 0.000 0.396 315 H N 2.814 121.884 119.070 -0.000 0.000 2.673 315 H HA -0.112 4.444 4.556 -0.000 0.000 0.318 315 H C -0.210 175.118 175.328 -0.000 0.000 0.998 315 H CA 0.785 56.833 56.048 -0.000 0.000 1.045 315 H CB -1.341 28.421 29.762 -0.000 0.000 1.623 315 H HN 0.716 nan 8.280 nan 0.000 0.359 320 P HA 0.145 nan 4.420 nan 0.000 0.228 320 P C 0.948 178.258 177.300 0.017 0.000 1.151 320 P CA 1.396 64.507 63.100 0.017 0.000 0.770 320 P CB 0.280 31.988 31.700 0.013 0.000 0.786 321 G N -0.023 108.792 108.800 0.025 0.000 4.519 321 G HA2 0.184 4.144 3.960 -0.000 0.000 0.336 321 G HA3 0.184 4.144 3.960 -0.000 0.000 0.336 321 G C 0.400 175.315 174.900 0.026 0.000 1.491 321 G CA -0.390 44.723 45.100 0.022 0.000 1.008 321 G HN 0.004 nan 8.290 nan 0.000 0.515 322 R N 0.334 120.841 120.500 0.011 0.000 2.317 322 R HA 0.418 4.758 4.340 -0.000 0.000 0.208 322 R C 1.214 177.480 176.300 -0.056 0.000 0.914 322 R CA 0.293 56.385 56.100 -0.013 0.000 1.060 322 R CB 0.370 30.668 30.300 -0.004 0.000 1.015 322 R HN 0.514 nan 8.270 nan 0.000 0.498 323 A N 0.000 122.799 122.820 -0.035 0.000 2.254 323 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 323 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 323 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486