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 4er4_1_I DATA FIRST_RESID 1 DATA SEQUENCE PHPFHLVIHK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 2 H N 1.302 120.326 119.070 -0.077 0.000 2.418 2 H HA 0.357 4.914 4.556 0.001 0.000 0.238 2 H C -2.114 173.045 175.328 -0.282 0.000 1.403 2 H CA -1.359 54.581 56.048 -0.179 0.000 1.419 2 H CB 0.363 30.010 29.762 -0.191 0.000 1.463 2 H HN 0.203 nan 8.280 nan 0.000 0.515 3 P HA 0.108 nan 4.420 nan 0.000 0.274 3 P C -0.681 176.340 177.300 -0.466 0.000 1.264 3 P CA -0.006 62.992 63.100 -0.171 0.000 0.795 3 P CB 0.928 32.528 31.700 -0.167 0.000 1.064 4 F N -1.642 118.081 119.950 -0.378 0.000 2.563 4 F HA 0.301 4.828 4.527 0.001 0.000 0.316 4 F C 0.690 176.168 175.800 -0.536 0.000 1.076 4 F CA -0.315 57.459 58.000 -0.377 0.000 0.921 4 F CB 1.704 40.621 39.000 -0.138 0.000 1.209 4 F HN 0.346 nan 8.300 nan 0.000 0.462 5 H N 2.723 121.925 119.070 0.220 0.000 2.562 5 H HA 0.347 4.904 4.556 0.001 0.000 0.249 5 H C -0.332 175.070 175.328 0.123 0.000 1.195 5 H CA -0.064 56.059 56.048 0.124 0.000 0.938 5 H CB 0.092 29.887 29.762 0.056 0.000 1.891 5 H HN 0.329 nan 8.280 nan 0.000 0.595 6 L N 1.404 122.749 121.223 0.204 0.000 2.934 6 L HA 0.173 4.514 4.340 0.001 0.000 0.233 6 L C 0.253 177.181 176.870 0.097 0.000 1.358 6 L CA -0.371 54.557 54.840 0.147 0.000 1.233 6 L CB -0.057 42.066 42.059 0.105 0.000 1.594 6 L HN 0.260 nan 8.230 nan 0.000 0.439 7 V N 1.124 121.105 119.914 0.111 0.000 3.133 7 V HA 0.220 4.340 4.120 0.001 0.000 0.305 7 V C 0.436 176.589 176.094 0.099 0.000 1.084 7 V CA -0.324 62.029 62.300 0.089 0.000 1.089 7 V CB 2.156 34.032 31.823 0.089 0.000 1.073 7 V HN 0.327 nan 8.190 nan 0.000 0.477 8 I N 2.753 123.376 120.570 0.088 0.000 2.797 8 I HA 0.297 4.467 4.170 0.001 0.000 0.310 8 I C 0.811 177.016 176.117 0.148 0.000 0.990 8 I CA -0.354 61.008 61.300 0.104 0.000 1.228 8 I CB 1.241 39.286 38.000 0.074 0.000 1.406 8 I HN 0.877 nan 8.210 nan 0.000 0.534 9 H N 5.232 124.319 119.070 0.030 0.000 2.292 9 H HA 0.351 4.907 4.556 0.001 0.000 0.325 9 H C 0.219 175.557 175.328 0.016 0.000 1.119 9 H CA 0.768 56.829 56.048 0.021 0.000 1.617 9 H CB 0.594 30.368 29.762 0.019 0.000 1.502 9 H HN 0.644 nan 8.280 nan 0.000 0.615 10 K N 0.000 120.402 120.400 0.004 0.000 2.780 10 K HA 0.000 4.321 4.320 0.001 0.000 0.191 10 K CA 0.000 nan 56.287 nan 0.000 0.838 10 K CB 0.000 nan 32.500 nan 0.000 1.064 10 K HN 0.000 nan 8.250 nan 0.000 0.543