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 1qvo_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVPLRPMTYK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 2 V N 0.773 120.681 119.914 -0.009 0.000 3.083 2 V HA 0.669 4.789 4.120 0.000 0.000 0.306 2 V C -2.254 173.833 176.094 -0.013 0.000 1.077 2 V CA -1.213 61.080 62.300 -0.011 0.000 1.073 2 V CB -0.022 31.794 31.823 -0.012 0.000 1.081 2 V HN 0.685 nan 8.190 nan 0.000 0.474 3 P HA 0.186 nan 4.420 nan 0.000 0.269 3 P C 0.694 177.983 177.300 -0.018 0.000 1.215 3 P CA -0.386 62.703 63.100 -0.018 0.000 0.780 3 P CB 0.299 31.986 31.700 -0.023 0.000 0.898 4 L N 0.807 122.020 121.223 -0.016 0.000 2.450 4 L HA -0.030 4.310 4.340 0.000 0.000 0.224 4 L C 1.188 178.046 176.870 -0.019 0.000 1.149 4 L CA 1.589 56.420 54.840 -0.015 0.000 0.816 4 L CB -1.403 40.649 42.059 -0.012 0.000 0.932 4 L HN 0.595 nan 8.230 nan 0.000 0.449 5 R N -0.825 119.659 120.500 -0.027 0.000 2.634 5 R HA 0.473 4.813 4.340 0.000 0.000 0.263 5 R C -2.927 173.341 176.300 -0.053 0.000 1.060 5 R CA -1.063 55.015 56.100 -0.037 0.000 0.898 5 R CB 1.164 31.443 30.300 -0.034 0.000 1.253 5 R HN -0.250 nan 8.270 nan 0.000 0.461 6 P HA 0.211 nan 4.420 nan 0.000 0.274 6 P C -0.337 176.892 177.300 -0.119 0.000 1.256 6 P CA -0.472 62.569 63.100 -0.099 0.000 0.795 6 P CB 0.542 32.162 31.700 -0.133 0.000 1.038 7 M N -0.256 119.272 119.600 -0.120 0.000 2.228 7 M HA 0.118 4.598 4.480 0.000 0.000 0.326 7 M C 1.015 177.202 176.300 -0.188 0.000 1.122 7 M CA 0.039 55.270 55.300 -0.114 0.000 1.161 7 M CB 0.379 32.930 32.600 -0.080 0.000 1.437 7 M HN 0.352 nan 8.290 nan 0.000 0.465 8 T N 0.575 115.043 114.554 -0.143 0.000 2.795 8 T HA 0.095 4.445 4.350 0.000 0.000 0.314 8 T C -0.435 174.153 174.700 -0.186 0.000 1.069 8 T CA -0.037 61.959 62.100 -0.172 0.000 1.071 8 T CB 0.197 69.044 68.868 -0.035 0.000 0.988 8 T HN 0.280 nan 8.240 nan 0.000 0.543 9 Y N 2.046 122.346 120.300 -0.000 0.000 2.652 9 Y HA 0.183 4.733 4.550 -0.000 0.000 0.344 9 Y C 1.421 177.321 175.900 -0.000 0.000 1.254 9 Y CA 0.054 58.154 58.100 -0.000 0.000 1.480 9 Y CB 0.452 38.912 38.460 -0.000 0.000 1.345 9 Y HN 0.531 nan 8.280 nan 0.000 0.617 10 K N 0.000 120.496 120.400 0.161 0.000 2.780 10 K HA 0.000 4.320 4.320 0.000 0.000 0.191 10 K CA 0.000 56.340 56.287 0.088 0.000 0.838 10 K CB 0.000 32.536 32.500 0.061 0.000 1.064 10 K HN 0.000 nan 8.250 nan 0.000 0.543