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 1ntv_1_B DATA FIRST_RESID 5 DATA SEQUENCE NFDNPVYRKT 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.576 175.510 0.110 0.000 1.280 5 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 5 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 6 F N -1.786 118.153 119.950 -0.019 0.000 2.719 6 F HA 0.574 5.104 4.527 0.004 0.000 0.309 6 F C -1.444 174.341 175.800 -0.025 0.000 1.138 6 F CA -1.011 56.979 58.000 -0.017 0.000 0.943 6 F CB 1.192 40.186 39.000 -0.010 0.000 1.304 6 F HN 0.085 nan 8.300 nan 0.000 0.445 7 D N 1.459 121.986 120.400 0.212 0.000 2.264 7 D HA 0.125 4.772 4.640 0.012 0.000 0.249 7 D C -0.908 175.525 176.300 0.222 0.000 1.070 7 D CA -0.225 53.842 54.000 0.112 0.000 0.912 7 D CB 1.581 42.427 40.800 0.078 0.000 1.193 7 D HN 0.550 nan 8.370 nan 0.000 0.427 8 N N 2.390 121.176 118.700 0.144 0.000 2.408 8 N HA 0.079 4.826 4.740 0.012 0.000 0.257 8 N C -1.529 174.080 175.510 0.165 0.000 1.064 8 N CA -1.736 51.425 53.050 0.185 0.000 0.952 8 N CB 1.144 39.722 38.487 0.151 0.000 1.093 8 N HN 0.103 nan 8.380 nan 0.000 0.490 9 P HA -0.099 nan 4.420 nan 0.000 0.225 9 P C 0.454 177.812 177.300 0.096 0.000 1.148 9 P CA 0.805 63.965 63.100 0.098 0.000 0.779 9 P CB 0.428 32.165 31.700 0.062 0.000 0.780 10 V N -1.977 118.003 119.914 0.111 0.000 3.542 10 V HA 0.062 4.189 4.120 0.012 0.000 0.296 10 V C 0.987 177.148 176.094 0.111 0.000 1.364 10 V CA -0.681 61.671 62.300 0.087 0.000 1.118 10 V CB -1.605 30.259 31.823 0.069 0.000 0.972 10 V HN -0.010 nan 8.190 nan 0.000 0.430 11 Y N 3.191 123.509 120.300 0.029 0.000 2.597 11 Y HA 0.313 4.867 4.550 0.007 0.000 0.336 11 Y C 0.608 176.518 175.900 0.016 0.000 1.216 11 Y CA -0.267 57.846 58.100 0.022 0.000 1.463 11 Y CB 0.380 38.853 38.460 0.022 0.000 1.303 11 Y HN 0.098 nan 8.280 nan 0.000 0.576 12 R N 6.428 126.472 120.500 -0.760 0.000 2.360 12 R HA 0.188 4.535 4.340 0.012 0.000 0.318 12 R C 0.600 176.315 176.300 -0.974 0.000 0.950 12 R CA -0.641 55.086 56.100 -0.623 0.000 0.837 12 R CB 1.487 31.609 30.300 -0.297 0.000 1.165 12 R HN 0.849 nan 8.270 nan 0.000 0.458 13 K N 0.390 120.370 120.400 -0.700 0.000 2.148 13 K HA -0.076 4.251 4.320 0.012 0.000 0.204 13 K C 1.144 177.632 176.600 -0.187 0.000 1.050 13 K CA 1.466 57.524 56.287 -0.382 0.000 0.942 13 K CB 0.172 32.619 32.500 -0.090 0.000 0.724 13 K HN 0.645 nan 8.250 nan 0.000 0.446 14 T N 0.000 114.455 114.554 -0.166 0.000 3.816 14 T HA 0.000 4.357 4.350 0.012 0.000 0.228 14 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 14 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 14 T HN 0.000 nan 8.240 nan 0.000 0.658