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 1a8k_1_F DATA FIRST_RESID 1 DATA SEQUENCE RVLFEA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.319 176.300 0.031 0.000 0.893 1 R CA 0.000 56.113 56.100 0.022 0.000 0.921 1 R CB 0.000 30.311 30.300 0.018 0.000 0.687 2 V N 2.892 122.832 119.914 0.043 0.000 2.327 2 V HA 0.239 nan 4.120 nan 0.000 0.272 2 V C -0.413 175.738 176.094 0.096 0.000 1.019 2 V CA -0.097 62.242 62.300 0.065 0.000 0.814 2 V CB 0.177 32.035 31.823 0.058 0.000 1.040 2 V HN -0.061 8.155 8.190 0.043 0.000 0.440 3 L N 5.037 126.309 121.223 0.081 0.000 2.718 3 L HA 0.103 nan 4.340 nan 0.000 0.242 3 L C -0.046 176.863 176.870 0.067 0.000 1.203 3 L CA -0.283 54.596 54.840 0.064 0.000 1.011 3 L CB -0.680 41.394 42.059 0.026 0.000 1.250 3 L HN 0.182 8.451 8.230 0.065 0.000 0.437 4 F N 2.514 122.464 119.950 -0.000 0.000 2.590 4 F HA -0.175 4.352 4.527 -0.000 0.000 0.389 4 F C -0.155 175.645 175.800 -0.000 0.000 1.049 4 F CA 0.336 58.336 58.000 -0.000 0.000 1.199 4 F CB 0.739 39.739 39.000 -0.000 0.000 1.058 4 F HN -0.852 7.523 8.300 0.285 0.096 0.556 5 E N 5.706 125.411 120.200 -0.825 0.000 2.265 5 E HA 0.262 nan 4.350 nan 0.000 0.262 5 E C -1.848 174.344 176.600 -0.680 0.000 0.889 5 E CA -0.641 55.362 56.400 -0.661 0.000 0.789 5 E CB 1.088 30.625 29.700 -0.272 0.000 1.221 5 E HN 0.038 8.003 8.360 -0.657 0.000 0.414 6 A N 0.000 122.425 122.820 -0.658 0.000 2.254 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A CA 0.000 51.825 52.037 -0.354 0.000 0.836 6 A CB 0.000 18.853 19.000 -0.245 0.000 0.831 6 A HN 0.000 7.786 8.150 -0.607 0.000 0.486