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 1qmz_1_E DATA FIRST_RESID 2 DATA SEQUENCE HHASPRK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.164 175.328 -0.273 0.000 0.993 2 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 2 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 3 H N 0.068 119.222 119.070 0.141 0.000 2.651 3 H HA 0.590 5.146 4.556 0.000 0.000 0.353 3 H C -0.095 175.272 175.328 0.066 0.000 1.178 3 H CA -0.568 55.524 56.048 0.074 0.000 1.224 3 H CB 2.250 32.038 29.762 0.043 0.000 1.702 3 H HN 0.667 nan 8.280 nan 0.000 0.550 4 A N 1.263 124.164 122.820 0.136 0.000 2.287 4 A HA 0.287 4.607 4.320 0.000 0.000 0.273 4 A C 0.181 177.819 177.584 0.089 0.000 1.091 4 A CA -0.532 51.554 52.037 0.082 0.000 0.817 4 A CB 0.302 19.331 19.000 0.049 0.000 1.069 4 A HN 0.663 nan 8.150 nan 0.000 0.492 5 S N 2.141 117.877 115.700 0.059 0.000 2.549 5 S HA 0.347 4.817 4.470 0.000 0.000 0.283 5 S C -2.096 172.527 174.600 0.038 0.000 1.320 5 S CA -0.508 57.720 58.200 0.045 0.000 1.058 5 S CB -0.162 63.057 63.200 0.032 0.000 0.882 5 S HN 0.625 nan 8.310 nan 0.000 0.498 6 P HA 0.117 nan 4.420 nan 0.000 0.268 6 P C -0.466 176.845 177.300 0.019 0.000 1.204 6 P CA -0.297 62.818 63.100 0.024 0.000 0.768 6 P CB 0.372 32.081 31.700 0.016 0.000 0.842 7 R N 2.494 123.004 120.500 0.017 0.000 2.221 7 R HA 0.268 4.608 4.340 0.000 0.000 0.327 7 R C 0.199 176.506 176.300 0.010 0.000 1.033 7 R CA -0.691 55.417 56.100 0.014 0.000 0.887 7 R CB 0.585 30.895 30.300 0.016 0.000 1.057 7 R HN 0.266 nan 8.270 nan 0.000 0.455 8 K N 0.000 120.405 120.400 0.008 0.000 2.780 8 K HA 0.000 4.320 4.320 0.000 0.000 0.191 8 K CA 0.000 56.291 56.287 0.007 0.000 0.838 8 K CB 0.000 32.503 32.500 0.005 0.000 1.064 8 K HN 0.000 nan 8.250 nan 0.000 0.543