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 1s7u_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.625 176.600 0.042 0.000 0.988 1 K CA 0.000 56.307 56.287 0.033 0.000 0.838 1 K CB 0.000 32.522 32.500 0.037 0.000 1.064 2 A N 2.385 125.234 122.820 0.050 0.000 2.351 2 A HA 0.374 4.695 4.320 0.003 0.000 0.257 2 A C 0.063 177.699 177.584 0.087 0.000 1.087 2 A CA -0.381 51.690 52.037 0.056 0.000 0.798 2 A CB 1.000 20.033 19.000 0.054 0.000 1.033 2 A HN 0.446 nan 8.150 nan 0.000 0.488 3 V N 2.114 122.070 119.914 0.069 0.000 2.843 3 V HA 0.388 4.509 4.120 0.003 0.000 0.305 3 V C -0.435 175.749 176.094 0.151 0.000 1.065 3 V CA 0.240 62.579 62.300 0.066 0.000 1.116 3 V CB 0.530 32.358 31.823 0.008 0.000 0.968 3 V HN 0.855 nan 8.190 nan 0.000 0.487 4 Y N 3.892 124.214 120.300 0.036 0.000 2.377 4 Y HA 0.576 5.129 4.550 0.006 0.000 0.339 4 Y C -0.011 175.932 175.900 0.073 0.000 1.011 4 Y CA -1.154 56.974 58.100 0.046 0.000 1.093 4 Y CB 0.672 39.159 38.460 0.044 0.000 1.201 4 Y HN 0.678 nan 8.280 nan 0.000 0.455 5 N N 2.527 121.312 118.700 0.142 0.000 2.483 5 N HA 0.217 4.959 4.740 0.003 0.000 0.269 5 N C -0.744 174.856 175.510 0.149 0.000 1.209 5 N CA -0.644 52.456 53.050 0.083 0.000 0.969 5 N CB 0.838 39.373 38.487 0.080 0.000 1.173 5 N HN 0.616 nan 8.380 nan 0.000 0.475 6 F N 1.083 121.004 119.950 -0.047 0.000 2.705 6 F HA 0.503 5.028 4.527 -0.003 0.000 0.163 6 F C 0.595 176.400 175.800 0.007 0.000 1.132 6 F CA -0.312 57.673 58.000 -0.026 0.000 0.927 6 F CB -0.529 38.436 39.000 -0.057 0.000 2.137 6 F HN 0.419 nan 8.300 nan 0.000 0.649 7 A N 0.785 123.585 122.820 -0.033 0.000 2.531 7 A HA 0.344 4.666 4.320 0.003 0.000 0.236 7 A C 0.132 177.718 177.584 0.003 0.000 1.062 7 A CA 0.193 52.181 52.037 -0.082 0.000 0.760 7 A CB -0.963 18.043 19.000 0.010 0.000 0.995 7 A HN 0.638 nan 8.150 nan 0.000 0.501 8 T N 1.385 115.926 114.554 -0.020 0.000 2.802 8 T HA 0.404 4.756 4.350 0.003 0.000 0.305 8 T C 0.770 175.478 174.700 0.013 0.000 1.053 8 T CA -0.324 61.777 62.100 0.001 0.000 1.058 8 T CB 0.083 68.946 68.868 -0.008 0.000 0.988 8 T HN 0.541 nan 8.240 nan 0.000 0.539 9 M N 0.000 119.609 119.600 0.015 0.000 2.572 9 M HA 0.000 4.482 4.480 0.003 0.000 0.227 9 M CA 0.000 55.309 55.300 0.016 0.000 0.988 9 M CB 0.000 32.608 32.600 0.014 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411