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 1qse_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPRYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.888 176.870 0.030 0.000 1.165 1 L CA 0.000 54.849 54.840 0.015 0.000 0.813 1 L CB 0.000 42.068 42.059 0.014 0.000 0.961 2 L N 3.497 124.733 121.223 0.022 0.000 2.536 2 L HA 0.033 4.374 4.340 0.000 0.000 0.294 2 L C 0.268 177.180 176.870 0.071 0.000 1.257 2 L CA 0.404 55.271 54.840 0.045 0.000 0.850 2 L CB 0.037 42.103 42.059 0.013 0.000 1.105 2 L HN 0.564 nan 8.230 nan 0.000 0.517 3 F N 1.068 120.986 119.950 -0.054 0.000 2.518 3 F HA 0.262 4.789 4.527 -0.000 0.000 0.359 3 F C 1.105 176.815 175.800 -0.150 0.000 1.118 3 F CA -0.546 57.419 58.000 -0.060 0.000 1.287 3 F CB 1.095 40.083 39.000 -0.020 0.000 1.132 3 F HN 0.402 nan 8.300 nan 0.000 0.587 4 G N 4.095 112.356 108.800 -0.898 0.000 3.233 4 G HA2 0.026 3.986 3.960 0.000 0.000 0.234 4 G HA3 0.026 3.986 3.960 0.000 0.000 0.234 4 G C -0.639 173.270 174.900 -1.652 0.000 1.137 4 G CA 0.058 44.477 45.100 -1.134 0.000 0.763 4 G HN 0.616 nan 8.290 nan 0.000 0.549 5 Y N 0.181 119.764 120.300 -1.194 0.000 2.512 5 Y HA 0.299 4.849 4.550 0.000 0.000 0.326 5 Y C -2.348 173.383 175.900 -0.282 0.000 1.008 5 Y CA -1.947 55.760 58.100 -0.655 0.000 1.139 5 Y CB 0.904 39.054 38.460 -0.515 0.000 1.137 5 Y HN -0.001 nan 8.280 nan 0.000 0.630 6 P HA 0.139 nan 4.420 nan 0.000 0.269 6 P C -0.202 177.098 177.300 0.000 0.000 1.211 6 P CA -0.090 63.058 63.100 0.080 0.000 0.781 6 P CB 0.732 32.433 31.700 0.002 0.000 0.877 7 R N 1.218 121.727 120.500 0.015 0.000 2.621 7 R HA 0.420 4.760 4.340 0.000 0.000 0.284 7 R C -0.657 175.636 176.300 -0.013 0.000 0.998 7 R CA -0.844 55.219 56.100 -0.061 0.000 0.895 7 R CB 0.186 30.509 30.300 0.037 0.000 1.195 7 R HN 0.345 nan 8.270 nan 0.000 0.450 8 Y N 0.752 121.082 120.300 0.051 0.000 2.285 8 Y HA 0.110 4.660 4.550 -0.000 0.000 0.356 8 Y C 1.253 177.174 175.900 0.036 0.000 1.267 8 Y CA -0.053 58.070 58.100 0.038 0.000 1.574 8 Y CB 0.052 38.529 38.460 0.028 0.000 1.378 8 Y HN 0.343 nan 8.280 nan 0.000 0.679 9 V N 0.000 120.047 119.914 0.221 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.371 62.300 0.119 0.000 1.235 9 V CB 0.000 31.871 31.823 0.080 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556