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 1ggi_1_Q DATA FIRST_RESID 311 DATA SEQUENCE CKRIHIXXGP G 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 311 C HA 0.000 nan 4.460 nan 0.000 0.325 311 C C 0.000 174.992 174.990 0.003 0.000 1.270 311 C CA 0.000 59.020 59.018 0.002 0.000 1.963 311 C CB 0.000 27.742 27.740 0.004 0.000 2.134 312 K N 3.856 124.259 120.400 0.005 0.000 2.588 312 K HA 0.405 4.725 4.320 -0.000 0.000 0.250 312 K C -0.413 176.195 176.600 0.013 0.000 0.972 312 K CA -0.392 55.898 56.287 0.006 0.000 0.821 312 K CB 1.341 33.842 32.500 0.002 0.000 1.249 312 K HN 1.001 nan 8.250 nan 0.000 0.442 313 R N 4.551 125.062 120.500 0.017 0.000 2.669 313 R HA -0.108 4.232 4.340 -0.000 0.000 0.283 313 R C -0.243 176.087 176.300 0.049 0.000 0.851 313 R CA 0.596 56.716 56.100 0.033 0.000 1.126 313 R CB -0.815 29.506 30.300 0.035 0.000 0.883 313 R HN 0.464 nan 8.270 nan 0.000 0.418 314 I N 3.483 124.084 120.570 0.051 0.000 2.379 314 I HA -0.001 4.169 4.170 -0.000 0.000 0.290 314 I C 0.724 176.903 176.117 0.104 0.000 1.063 314 I CA -0.552 60.784 61.300 0.060 0.000 1.351 314 I CB 0.378 38.399 38.000 0.034 0.000 1.410 314 I HN 0.557 nan 8.210 nan 0.000 0.505 315 H N 7.157 126.227 119.070 -0.000 0.000 2.610 315 H HA 0.531 5.087 4.556 -0.000 0.000 0.336 315 H C -0.645 174.683 175.328 -0.000 0.000 1.087 315 H CA 0.305 56.352 56.048 -0.000 0.000 1.405 315 H CB 0.755 30.517 29.762 -0.000 0.000 1.460 315 H HN 0.417 nan 8.280 nan 0.000 0.538 320 P HA 0.658 nan 4.420 nan 0.000 0.283 320 P C 0.545 177.956 177.300 0.185 0.000 1.278 320 P CA 0.802 63.940 63.100 0.062 0.000 0.834 320 P CB 1.209 32.931 31.700 0.038 0.000 1.150 321 G N 0.000 108.887 108.800 0.145 0.000 0.000 321 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 321 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 321 G CA 0.000 45.167 45.100 0.111 0.000 0.000 321 G HN 0.000 nan 8.290 nan 0.000 0.000