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 2vlj_1_C DATA FIRST_RESID 1 DATA SEQUENCE GILGFVFTL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 I N -0.686 119.870 120.570 -0.022 0.000 3.062 2 I HA 0.739 4.909 4.170 -0.000 0.000 0.318 2 I C 0.164 176.248 176.117 -0.055 0.000 1.026 2 I CA -1.332 59.942 61.300 -0.044 0.000 1.096 2 I CB 0.944 38.911 38.000 -0.056 0.000 1.348 2 I HN 0.356 nan 8.210 nan 0.000 0.543 3 L N 1.866 123.022 121.223 -0.113 0.000 2.416 3 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 3 L C 1.384 178.170 176.870 -0.140 0.000 1.161 3 L CA 0.164 54.890 54.840 -0.189 0.000 0.845 3 L CB 0.982 42.796 42.059 -0.409 0.000 1.119 3 L HN 0.952 nan 8.230 nan 0.000 0.464 4 G N 3.006 111.796 108.800 -0.016 0.000 3.042 4 G HA2 0.104 4.064 3.960 -0.000 0.000 0.212 4 G HA3 0.104 4.064 3.960 -0.000 0.000 0.212 4 G C -0.046 174.958 174.900 0.172 0.000 1.166 4 G CA -0.075 45.074 45.100 0.081 0.000 0.767 4 G HN 0.478 nan 8.290 nan 0.000 0.546 5 F N 0.381 120.372 119.950 0.069 0.000 2.540 5 F HA 0.755 5.282 4.527 0.000 0.000 0.317 5 F C -0.574 175.300 175.800 0.123 0.000 1.104 5 F CA -2.274 55.789 58.000 0.105 0.000 0.913 5 F CB 1.480 40.560 39.000 0.133 0.000 1.170 5 F HN -0.005 nan 8.300 nan 0.000 0.450 6 V N 1.325 121.330 119.914 0.153 0.000 2.919 6 V HA 0.906 5.026 4.120 -0.000 0.000 0.316 6 V C -1.168 175.002 176.094 0.127 0.000 1.077 6 V CA -1.299 60.949 62.300 -0.087 0.000 0.977 6 V CB 1.689 33.422 31.823 -0.150 0.000 1.039 6 V HN 1.011 nan 8.190 nan 0.000 0.441 7 F N -0.287 119.694 119.950 0.051 0.000 2.615 7 F HA 0.786 5.313 4.527 -0.000 0.000 0.312 7 F C -0.055 175.763 175.800 0.031 0.000 1.119 7 F CA -0.659 57.379 58.000 0.064 0.000 0.979 7 F CB 0.992 40.054 39.000 0.102 0.000 1.266 7 F HN 0.746 nan 8.300 nan 0.000 0.444 8 T N 1.236 115.872 114.554 0.138 0.000 2.897 8 T HA 0.573 4.923 4.350 -0.000 0.000 0.294 8 T C 0.320 175.095 174.700 0.125 0.000 1.004 8 T CA -0.751 61.390 62.100 0.069 0.000 1.106 8 T CB 1.020 69.921 68.868 0.055 0.000 0.949 8 T HN 0.742 nan 8.240 nan 0.000 0.520 9 L N 0.000 121.268 121.223 0.075 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.887 54.840 0.079 0.000 0.813 9 L CB 0.000 42.085 42.059 0.043 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502