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_L 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 0.000 176.614 176.600 0.024 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 A N 1.418 124.251 122.820 0.023 0.000 2.313 2 A HA 0.453 4.773 4.320 0.000 0.000 0.261 2 A C -0.077 177.546 177.584 0.066 0.000 1.090 2 A CA -0.389 51.670 52.037 0.037 0.000 0.807 2 A CB 0.892 19.910 19.000 0.029 0.000 1.055 2 A HN 0.413 nan 8.150 nan 0.000 0.492 3 V N 0.905 120.870 119.914 0.085 0.000 2.924 3 V HA 0.276 4.396 4.120 0.000 0.000 0.305 3 V C -0.781 175.433 176.094 0.200 0.000 1.073 3 V CA 0.145 62.525 62.300 0.133 0.000 1.098 3 V CB 0.975 32.863 31.823 0.108 0.000 1.000 3 V HN 0.765 nan 8.190 nan 0.000 0.484 4 Y N 5.949 126.293 120.300 0.074 0.000 2.328 4 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 4 Y C 0.174 176.134 175.900 0.101 0.000 0.960 4 Y CA -1.499 56.628 58.100 0.045 0.000 1.134 4 Y CB 0.902 39.375 38.460 0.023 0.000 1.166 4 Y HN 0.811 nan 8.280 nan 0.000 0.464 5 N N 4.365 123.128 118.700 0.105 0.000 2.483 5 N HA 0.218 4.958 4.740 0.000 0.000 0.269 5 N C -0.375 175.048 175.510 -0.144 0.000 1.209 5 N CA -0.314 52.768 53.050 0.054 0.000 0.969 5 N CB 0.925 39.446 38.487 0.057 0.000 1.173 5 N HN 0.449 nan 8.380 nan 0.000 0.475 6 F N 0.792 120.636 119.950 -0.177 0.000 2.678 6 F HA 0.421 4.948 4.527 0.000 0.000 0.166 6 F C 1.045 176.776 175.800 -0.115 0.000 1.247 6 F CA -0.340 57.544 58.000 -0.193 0.000 0.970 6 F CB -0.682 38.224 39.000 -0.156 0.000 1.771 6 F HN 0.355 nan 8.300 nan 0.000 0.596 7 A N 0.673 123.579 122.820 0.144 0.000 2.540 7 A HA 0.343 4.663 4.320 0.000 0.000 0.239 7 A C 0.289 177.893 177.584 0.033 0.000 1.061 7 A CA 0.123 52.194 52.037 0.056 0.000 0.758 7 A CB -0.905 18.129 19.000 0.056 0.000 0.991 7 A HN 0.566 nan 8.150 nan 0.000 0.502 8 T N 1.643 116.205 114.554 0.013 0.000 2.748 8 T HA 0.419 4.769 4.350 0.000 0.000 0.304 8 T C 0.791 175.500 174.700 0.015 0.000 1.041 8 T CA -0.337 61.770 62.100 0.012 0.000 1.033 8 T CB 0.099 68.970 68.868 0.006 0.000 0.995 8 T HN 0.555 nan 8.240 nan 0.000 0.536 9 M N 0.000 119.608 119.600 0.013 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.307 55.300 0.011 0.000 0.988 9 M CB 0.000 32.606 32.600 0.010 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411