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 3ejh_1_F DATA FIRST_RESID 956 DATA SEQUENCE GQRXVVGLXG QRGERGFXGL XGY 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 956 G HA2 0.000 nan 3.960 nan 0.000 0.244 956 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 956 G C 0.000 174.900 174.900 -0.000 0.000 0.946 956 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 957 Q N 0.606 120.406 119.800 -0.000 0.000 2.472 957 Q HA 0.499 4.840 4.340 0.002 0.000 0.281 957 Q C 0.066 176.066 176.000 0.000 0.000 0.997 957 Q CA -1.030 54.773 55.803 -0.000 0.000 0.828 957 Q CB 2.374 31.113 28.738 0.000 0.000 1.443 957 Q HN 0.869 nan 8.270 nan 0.000 0.390 961 V N 2.961 122.876 119.914 0.002 0.000 2.334 961 V HA 0.838 4.959 4.120 0.002 0.000 0.281 961 V C 1.317 177.413 176.094 0.002 0.000 1.016 961 V CA 0.220 62.521 62.300 0.002 0.000 0.832 961 V CB 0.868 32.692 31.823 0.002 0.000 0.999 961 V HN 0.594 nan 8.190 nan 0.000 0.439 962 G N 4.458 113.259 108.800 0.002 0.000 2.614 962 G HA2 0.390 4.351 3.960 0.002 0.000 0.239 962 G HA3 0.390 4.351 3.960 0.002 0.000 0.239 962 G C 0.005 174.905 174.900 0.001 0.000 1.240 962 G CA -0.450 44.651 45.100 0.002 0.000 0.842 962 G HN 0.601 nan 8.290 nan 0.000 0.584 966 Q N -0.893 118.890 119.800 -0.029 0.000 2.435 966 Q HA 0.671 5.012 4.340 0.002 0.000 0.282 966 Q C -0.921 175.040 176.000 -0.065 0.000 1.020 966 Q CA -0.914 54.856 55.803 -0.055 0.000 0.820 966 Q CB 2.589 31.288 28.738 -0.065 0.000 1.436 966 Q HN 0.910 nan 8.270 nan 0.000 0.395 967 R N 0.322 120.753 120.500 -0.115 0.000 2.739 967 R HA 0.926 5.267 4.340 0.002 0.000 0.271 967 R C -1.180 174.960 176.300 -0.266 0.000 1.010 967 R CA -0.632 55.401 56.100 -0.111 0.000 0.897 967 R CB 1.622 31.913 30.300 -0.014 0.000 1.236 967 R HN 0.654 nan 8.270 nan 0.000 0.466 968 G N 0.212 108.904 108.800 -0.180 0.000 2.606 968 G HA2 0.593 4.554 3.960 0.002 0.000 0.300 968 G HA3 0.593 4.554 3.960 0.002 0.000 0.300 968 G C -1.757 173.137 174.900 -0.011 0.000 1.360 968 G CA -0.566 44.392 45.100 -0.237 0.000 0.783 968 G HN 0.920 nan 8.290 nan 0.000 0.484 969 E N -1.090 119.144 120.200 0.056 0.000 2.411 969 E HA 0.264 4.615 4.350 0.002 0.000 0.279 969 E C -1.207 175.455 176.600 0.104 0.000 1.132 969 E CA -1.103 55.349 56.400 0.086 0.000 0.876 969 E CB 0.930 30.702 29.700 0.121 0.000 1.335 969 E HN 0.449 nan 8.360 nan 0.000 0.436 970 R N 0.125 120.668 120.500 0.071 0.000 2.404 970 R HA 0.342 4.683 4.340 0.002 0.000 0.315 970 R C 0.724 177.071 176.300 0.078 0.000 1.032 970 R CA 1.405 57.544 56.100 0.065 0.000 0.992 970 R CB 0.228 30.552 30.300 0.040 0.000 0.959 970 R HN 0.887 nan 8.270 nan 0.000 0.428 971 G N 3.125 111.979 108.800 0.090 0.000 2.132 971 G HA2 -0.306 3.655 3.960 0.002 0.000 0.234 971 G HA3 -0.306 3.655 3.960 0.002 0.000 0.234 971 G C 0.176 175.130 174.900 0.091 0.000 0.989 971 G CA -0.247 44.896 45.100 0.072 0.000 0.676 971 G HN 0.598 nan 8.290 nan 0.000 0.522 978 Y N 0.000 120.304 120.300 0.006 0.000 2.660 978 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 978 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 978 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 978 Y HN 0.000 nan 8.280 nan 0.000 0.758