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 1zt7_1_P DATA FIRST_RESID 1 DATA SEQUENCE SEFLLEKRI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.640 174.600 0.067 0.000 1.055 1 S CA 0.000 58.225 58.200 0.041 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 E N 0.752 120.983 120.200 0.052 0.000 2.620 2 E HA 0.590 4.940 4.350 0.000 0.000 0.255 2 E C -0.573 176.106 176.600 0.131 0.000 1.346 2 E CA -0.381 56.054 56.400 0.059 0.000 1.013 2 E CB 0.470 30.149 29.700 -0.036 0.000 1.131 2 E HN 0.521 nan 8.360 nan 0.000 0.608 3 F N -1.393 118.557 119.950 -0.000 0.000 2.620 3 F HA 0.489 5.016 4.527 -0.000 0.000 0.320 3 F C -1.380 174.420 175.800 -0.000 0.000 1.069 3 F CA -1.549 56.451 58.000 -0.000 0.000 0.953 3 F CB 0.591 39.591 39.000 -0.000 0.000 1.322 3 F HN 0.179 nan 8.300 nan 0.000 0.479 4 L N 3.784 125.084 121.223 0.128 0.000 2.268 4 L HA 0.421 4.761 4.340 0.000 0.000 0.289 4 L C -0.453 176.451 176.870 0.057 0.000 1.064 4 L CA -0.537 54.298 54.840 -0.007 0.000 0.824 4 L CB 0.135 42.228 42.059 0.057 0.000 1.202 4 L HN 0.720 nan 8.230 nan 0.000 0.433 5 L N 5.084 126.175 121.223 -0.219 0.000 2.742 5 L HA -0.148 4.192 4.340 0.000 0.000 0.297 5 L C 1.146 178.074 176.870 0.097 0.000 1.238 5 L CA 1.178 55.996 54.840 -0.037 0.000 0.895 5 L CB -0.011 41.983 42.059 -0.109 0.000 1.166 5 L HN 0.725 nan 8.230 nan 0.000 0.494 6 E N 3.151 123.453 120.200 0.169 0.000 2.630 6 E HA 0.092 4.442 4.350 0.000 0.000 0.218 6 E C -0.351 176.294 176.600 0.075 0.000 0.977 6 E CA -0.107 56.359 56.400 0.109 0.000 1.038 6 E CB 0.444 30.214 29.700 0.116 0.000 1.051 6 E HN 0.606 nan 8.360 nan 0.000 0.487 7 K N 0.910 121.354 120.400 0.074 0.000 2.318 7 K HA 0.694 5.014 4.320 0.000 0.000 0.249 7 K C -0.667 175.953 176.600 0.032 0.000 0.942 7 K CA -0.950 55.367 56.287 0.049 0.000 0.808 7 K CB 2.043 34.576 32.500 0.055 0.000 1.189 7 K HN -0.201 nan 8.250 nan 0.000 0.428 8 R N 1.833 122.346 120.500 0.022 0.000 2.686 8 R HA 0.396 4.737 4.340 0.000 0.000 0.283 8 R C 0.240 176.546 176.300 0.012 0.000 0.978 8 R CA -0.870 55.238 56.100 0.013 0.000 0.897 8 R CB 1.290 31.595 30.300 0.009 0.000 1.192 8 R HN 0.826 nan 8.270 nan 0.000 0.457 9 I N 0.000 120.575 120.570 0.008 0.000 2.984 9 I HA 0.000 4.170 4.170 0.000 0.000 0.288 9 I CA 0.000 61.305 61.300 0.008 0.000 1.566 9 I CB 0.000 38.003 38.000 0.006 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494