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 2clz_1_C DATA FIRST_RESID 1 DATA SEQUENCE INFDFNTI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.130 176.117 0.021 0.000 1.063 1 I CA 0.000 61.305 61.300 0.008 0.000 1.566 1 I CB 0.000 38.001 38.000 0.001 0.000 1.214 2 N N 2.029 120.729 118.700 -0.001 0.000 2.364 2 N HA 0.473 5.213 4.740 0.000 0.000 0.264 2 N C -1.128 174.406 175.510 0.040 0.000 1.263 2 N CA -0.252 52.803 53.050 0.007 0.000 0.959 2 N CB 0.681 39.123 38.487 -0.075 0.000 1.204 2 N HN 0.569 nan 8.380 nan 0.000 0.550 3 F N 0.388 120.252 119.950 -0.143 0.000 2.371 3 F HA 0.279 4.806 4.527 -0.000 0.000 0.329 3 F C 0.097 175.688 175.800 -0.349 0.000 1.107 3 F CA -0.717 57.205 58.000 -0.130 0.000 1.137 3 F CB 0.567 39.608 39.000 0.068 0.000 1.214 3 F HN 0.351 nan 8.300 nan 0.000 0.536 4 D N 5.747 125.620 120.400 -0.879 0.000 2.365 4 D HA 0.067 4.707 4.640 0.000 0.000 0.237 4 D C -0.411 175.360 176.300 -0.883 0.000 1.190 4 D CA 0.139 53.669 54.000 -0.783 0.000 0.867 4 D CB 0.229 40.707 40.800 -0.536 0.000 1.050 4 D HN 0.112 nan 8.370 nan 0.000 0.491 5 F N 1.765 121.499 119.950 -0.361 0.000 2.518 5 F HA 0.046 4.573 4.527 0.000 0.000 0.359 5 F C 1.512 177.232 175.800 -0.134 0.000 1.118 5 F CA -0.514 57.395 58.000 -0.152 0.000 1.287 5 F CB 0.080 39.083 39.000 0.004 0.000 1.132 5 F HN 0.169 nan 8.300 nan 0.000 0.587 6 N N 0.184 118.992 118.700 0.180 0.000 2.379 6 N HA 0.180 4.920 4.740 0.000 0.000 0.260 6 N C -0.549 175.019 175.510 0.097 0.000 1.254 6 N CA -0.063 53.047 53.050 0.101 0.000 0.958 6 N CB 1.039 39.591 38.487 0.108 0.000 1.208 6 N HN 0.656 nan 8.380 nan 0.000 0.532 7 T N -0.755 113.834 114.554 0.058 0.000 2.922 7 T HA 0.482 4.832 4.350 0.000 0.000 0.285 7 T C 0.943 175.660 174.700 0.028 0.000 1.005 7 T CA -0.793 61.331 62.100 0.041 0.000 1.061 7 T CB 0.719 69.605 68.868 0.029 0.000 1.007 7 T HN 0.435 nan 8.240 nan 0.000 0.502 8 I N 0.000 120.578 120.570 0.013 0.000 2.984 8 I HA 0.000 4.170 4.170 0.000 0.000 0.288 8 I CA 0.000 61.303 61.300 0.005 0.000 1.566 8 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494