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 1jg3_1_D DATA FIRST_RESID 1 DATA SEQUENCE VYPDHA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.978 176.094 -0.193 0.000 1.182 1 V CA 0.000 62.160 62.300 -0.233 0.000 1.235 1 V CB 0.000 31.654 31.823 -0.281 0.000 1.184 2 Y N 4.950 125.254 120.300 0.005 0.000 2.299 2 Y HA 0.475 5.025 4.550 -0.000 0.000 0.335 2 Y C -1.455 174.540 175.900 0.159 0.000 1.287 2 Y CA -1.285 56.852 58.100 0.061 0.000 1.424 2 Y CB 0.705 39.191 38.460 0.043 0.000 1.326 2 Y HN 0.408 nan 8.280 nan 0.000 0.567 3 P HA 0.046 nan 4.420 nan 0.000 0.278 3 P C -0.467 176.941 177.300 0.180 0.000 1.238 3 P CA -0.199 63.037 63.100 0.226 0.000 0.794 3 P CB 1.417 33.189 31.700 0.119 0.000 0.955 4 D N 0.937 121.395 120.400 0.097 0.000 1.852 4 D HA -0.057 4.583 4.640 -0.000 0.000 0.277 4 D C 0.676 176.998 176.300 0.036 0.000 1.056 4 D CA 1.472 55.516 54.000 0.073 0.000 0.962 4 D CB -0.060 40.749 40.800 0.015 0.000 1.390 4 D HN 0.701 nan 8.370 nan 0.000 0.518 5 H N -2.338 116.746 119.070 0.024 0.000 2.904 5 H HA 0.597 5.153 4.556 0.000 0.000 0.290 5 H C -1.523 173.814 175.328 0.015 0.000 1.437 5 H CA -0.832 55.228 56.048 0.020 0.000 1.147 5 H CB 0.806 30.582 29.762 0.025 0.000 1.824 5 H HN 0.289 nan 8.280 nan 0.000 0.505 6 A N 0.000 122.924 122.820 0.173 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.098 52.037 0.102 0.000 0.836 6 A CB 0.000 19.036 19.000 0.060 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486