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 1a94_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 0.000 176.317 176.300 0.028 0.000 0.893 1 R CA 0.000 56.112 56.100 0.020 0.000 0.921 1 R CB 0.000 30.310 30.300 0.017 0.000 0.687 2 V N 3.083 123.021 119.914 0.039 0.000 2.376 2 V HA 0.250 nan 4.120 nan 0.000 0.287 2 V C -0.672 175.469 176.094 0.079 0.000 1.015 2 V CA -0.175 62.161 62.300 0.059 0.000 0.834 2 V CB 0.680 32.539 31.823 0.061 0.000 1.001 2 V HN -0.068 8.144 8.190 0.038 0.000 0.428 3 L N 6.007 127.276 121.223 0.076 0.000 3.073 3 L HA 0.261 nan 4.340 nan 0.000 0.242 3 L C -0.061 176.845 176.870 0.060 0.000 1.317 3 L CA -0.274 54.601 54.840 0.058 0.000 1.081 3 L CB 0.092 42.164 42.059 0.022 0.000 1.456 3 L HN 0.104 8.374 8.230 0.068 0.000 0.525 4 F N 1.364 121.314 119.950 -0.000 0.000 2.563 4 F HA 0.135 4.662 4.527 -0.000 0.000 0.363 4 F C 0.153 175.953 175.800 -0.000 0.000 1.123 4 F CA 0.553 58.553 58.000 -0.000 0.000 1.307 4 F CB 0.669 39.669 39.000 -0.000 0.000 1.115 4 F HN -0.065 8.329 8.300 0.269 0.067 0.592 5 E N 5.314 124.887 120.200 -1.044 0.000 2.375 5 E HA 0.788 nan 4.350 nan 0.000 0.280 5 E C -2.256 173.893 176.600 -0.752 0.000 0.972 5 E CA -0.903 55.013 56.400 -0.807 0.000 0.782 5 E CB 2.084 31.585 29.700 -0.333 0.000 1.229 5 E HN 0.608 8.397 8.360 -0.951 0.000 0.439 6 A N 0.000 122.518 122.820 -0.503 0.000 2.254 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A CA 0.000 51.881 52.037 -0.260 0.000 0.836 6 A CB 0.000 18.875 19.000 -0.208 0.000 0.831 6 A HN 0.000 7.898 8.150 -0.420 0.000 0.486