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 1um2_1_C DATA FIRST_RESID 281 DATA SEQUENCE YVGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXSGE R 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 281 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 281 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 281 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 281 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 282 V N -1.157 118.767 119.914 0.017 0.000 3.295 282 V HA 0.812 4.932 4.120 -0.000 0.000 0.313 282 V C -0.886 175.209 176.094 0.002 0.000 1.742 282 V CA 0.038 62.317 62.300 -0.035 0.000 0.950 282 V CB 1.278 33.083 31.823 -0.031 0.000 0.975 282 V HN 0.754 nan 8.190 nan 0.000 0.486 739 G N 1.470 110.256 108.800 -0.022 0.000 2.519 739 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 739 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 739 G C -2.143 172.728 174.900 -0.048 0.000 1.507 739 G CA -0.554 44.526 45.100 -0.032 0.000 0.806 739 G HN 0.281 nan 8.290 nan 0.000 0.523 740 E N 0.349 120.508 120.200 -0.069 0.000 2.290 740 E HA 0.688 5.038 4.350 -0.000 0.000 0.274 740 E C -0.667 175.879 176.600 -0.091 0.000 0.889 740 E CA -1.038 55.302 56.400 -0.100 0.000 0.760 740 E CB 2.551 32.142 29.700 -0.183 0.000 1.206 740 E HN 0.495 nan 8.360 nan 0.000 0.419 741 R N 0.000 120.456 120.500 -0.074 0.000 2.786 741 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 741 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 741 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 741 R HN 0.000 nan 8.270 nan 0.000 0.535