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_Q 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 1.183 122.406 121.223 -0.000 0.000 2.371 161 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 161 L C 0.617 177.487 176.870 -0.000 0.000 1.124 161 L CA -0.142 54.698 54.840 -0.000 0.000 0.816 161 L CB 0.800 42.859 42.059 -0.000 0.000 1.129 161 L HN 0.758 8.988 8.230 -0.000 0.000 0.448 162 R N 1.449 121.949 120.500 -0.000 0.000 2.744 162 R HA 0.569 4.909 4.340 -0.000 0.000 0.279 162 R C -1.389 174.911 176.300 -0.000 0.000 0.977 162 R CA -0.932 55.168 56.100 -0.000 0.000 0.906 162 R CB 2.547 32.847 30.300 -0.000 0.000 1.197 162 R HN 0.270 8.540 8.270 -0.000 0.000 0.463 163 V N 2.974 122.888 119.914 -0.000 0.000 2.406 163 V HA 0.076 4.196 4.120 -0.000 0.000 0.272 163 V C 1.009 177.103 176.094 -0.000 0.000 1.043 163 V CA -0.139 62.161 62.300 -0.000 0.000 0.915 163 V CB 1.446 33.269 31.823 -0.000 0.000 0.988 163 V HN 0.667 8.857 8.190 -0.000 0.000 0.466 164 V N 3.960 123.874 119.914 -0.000 0.000 2.599 164 V HA 0.125 4.245 4.120 -0.000 0.000 0.245 164 V C 0.767 176.861 176.094 -0.000 0.000 1.046 164 V CA 1.302 63.602 62.300 -0.000 0.000 1.065 164 V CB -0.107 31.716 31.823 -0.000 0.000 0.703 164 V HN 0.896 9.086 8.190 -0.000 0.000 0.464 165 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