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 2p2t_1_C DATA FIRST_RESID 127 DATA SEQUENCE VYTKQTQTT 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 127 V HA 0.000 nan 4.120 nan 0.000 0.244 127 V C 0.000 176.178 176.094 0.140 0.000 1.182 127 V CA 0.000 62.351 62.300 0.085 0.000 1.235 127 V CB 0.000 31.844 31.823 0.036 0.000 1.184 128 Y N 2.039 122.339 120.300 -0.000 0.000 2.857 128 Y HA 0.846 5.396 4.550 -0.000 0.000 0.318 128 Y C 0.257 176.157 175.900 -0.000 0.000 1.313 128 Y CA -0.383 57.718 58.100 -0.000 0.000 1.117 128 Y CB 2.701 41.161 38.460 -0.000 0.000 1.344 128 Y HN 0.572 nan 8.280 nan 0.000 0.525 129 T N 2.575 117.194 114.554 0.107 0.000 2.952 129 T HA 0.486 4.836 4.350 0.000 0.000 0.305 129 T C -1.670 173.116 174.700 0.143 0.000 1.064 129 T CA -1.088 61.042 62.100 0.050 0.000 1.008 129 T CB 1.430 70.246 68.868 -0.086 0.000 1.078 129 T HN 0.223 nan 8.240 nan 0.000 0.459 130 K N 2.625 123.079 120.400 0.090 0.000 2.427 130 K HA 0.399 4.720 4.320 0.000 0.000 0.252 130 K C -0.806 175.821 176.600 0.046 0.000 0.931 130 K CA -0.756 55.581 56.287 0.083 0.000 0.793 130 K CB 2.997 35.542 32.500 0.075 0.000 1.211 130 K HN 0.586 nan 8.250 nan 0.000 0.426 131 Q N 1.275 121.099 119.800 0.041 0.000 2.256 131 Q HA 0.302 4.643 4.340 0.000 0.000 0.254 131 Q C -0.219 175.795 176.000 0.023 0.000 0.916 131 Q CA -0.367 55.452 55.803 0.026 0.000 0.932 131 Q CB 1.564 30.316 28.738 0.023 0.000 1.207 131 Q HN 0.665 nan 8.270 nan 0.000 0.426 132 T N 0.027 114.592 114.554 0.017 0.000 2.893 132 T HA 0.579 4.929 4.350 0.000 0.000 0.293 132 T C -0.996 173.710 174.700 0.010 0.000 1.027 132 T CA -0.889 61.219 62.100 0.014 0.000 0.988 132 T CB 2.054 70.929 68.868 0.013 0.000 1.043 132 T HN 0.428 nan 8.240 nan 0.000 0.461 133 Q N 1.932 121.737 119.800 0.009 0.000 2.289 133 Q HA 0.512 4.852 4.340 0.000 0.000 0.270 133 Q C -0.412 175.591 176.000 0.006 0.000 1.038 133 Q CA -0.437 55.370 55.803 0.007 0.000 0.812 133 Q CB 2.001 30.743 28.738 0.007 0.000 1.300 133 Q HN 1.052 nan 8.270 nan 0.000 0.427 134 T N 0.995 115.551 114.554 0.005 0.000 2.919 134 T HA 0.430 4.780 4.350 0.000 0.000 0.302 134 T C 0.299 175.001 174.700 0.003 0.000 1.031 134 T CA -0.187 61.915 62.100 0.004 0.000 1.127 134 T CB 0.652 69.522 68.868 0.003 0.000 0.952 134 T HN 0.584 nan 8.240 nan 0.000 0.540 135 T N 0.000 114.556 114.554 0.003 0.000 3.816 135 T HA 0.000 4.350 4.350 0.000 0.000 0.228 135 T CA 0.000 62.102 62.100 0.003 0.000 1.349 135 T CB 0.000 68.869 68.868 0.002 0.000 0.612 135 T HN 0.000 nan 8.240 nan 0.000 0.658