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 2ds8_1_P DATA FIRST_RESID 160 DATA SEQUENCE ALRVVK 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 160 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 160 A C 0.000 177.584 177.584 -0.000 0.000 1.274 160 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 160 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 161 L N 1.162 122.385 121.223 -0.000 0.000 2.350 161 L HA 0.873 5.213 4.340 -0.000 0.000 0.260 161 L C 0.097 176.967 176.870 -0.000 0.000 1.015 161 L CA -0.935 53.905 54.840 -0.000 0.000 0.821 161 L CB 2.525 44.584 42.059 -0.000 0.000 1.370 161 L HN 0.981 9.211 8.230 -0.000 0.000 0.416 162 R N 0.322 120.822 120.500 -0.000 0.000 2.725 162 R HA 0.736 5.076 4.340 -0.000 0.000 0.277 162 R C -1.793 174.507 176.300 -0.000 0.000 0.987 162 R CA -0.844 55.256 56.100 -0.000 0.000 0.901 162 R CB 1.862 32.162 30.300 -0.000 0.000 1.207 162 R HN 0.248 8.518 8.270 -0.000 0.000 0.463 163 V N 3.269 123.183 119.914 -0.000 0.000 2.406 163 V HA 0.095 4.215 4.120 -0.000 0.000 0.272 163 V C 0.984 177.078 176.094 -0.000 0.000 1.043 163 V CA -0.372 61.928 62.300 -0.000 0.000 0.915 163 V CB 1.385 33.209 31.823 -0.000 0.000 0.988 163 V HN 0.754 8.944 8.190 -0.000 0.000 0.466 164 V N 4.123 124.037 119.914 -0.000 0.000 2.575 164 V HA 0.135 4.255 4.120 -0.000 0.000 0.242 164 V C 0.755 176.849 176.094 -0.000 0.000 1.045 164 V CA 1.292 63.592 62.300 -0.000 0.000 1.065 164 V CB -0.074 31.749 31.823 -0.000 0.000 0.717 164 V HN 0.886 9.076 8.190 -0.000 0.000 0.467 165 K N 0.000 120.400 120.400 -0.000 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 165 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 165 K HN 0.000 8.250 8.250 -0.000 0.000 0.543