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 1n5a_1_F 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 0.041 0.000 0.988 1 K CA 0.000 56.306 56.287 0.032 0.000 0.838 1 K CB 0.000 32.522 32.500 0.036 0.000 1.064 2 A N 1.980 124.830 122.820 0.050 0.000 2.286 2 A HA 0.539 4.859 4.320 0.000 0.000 0.286 2 A C -0.262 177.379 177.584 0.094 0.000 1.097 2 A CA -0.484 51.588 52.037 0.058 0.000 0.821 2 A CB 1.175 20.206 19.000 0.052 0.000 1.076 2 A HN 0.440 nan 8.150 nan 0.000 0.490 3 V N 1.332 121.296 119.914 0.083 0.000 3.003 3 V HA 0.570 4.690 4.120 0.000 0.000 0.305 3 V C -0.752 175.446 176.094 0.174 0.000 1.078 3 V CA 0.012 62.364 62.300 0.087 0.000 1.083 3 V CB 1.144 32.986 31.823 0.031 0.000 1.039 3 V HN 1.061 nan 8.190 nan 0.000 0.481 4 Y N 3.658 123.978 120.300 0.033 0.000 2.386 4 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 4 Y C -0.298 175.638 175.900 0.061 0.000 1.002 4 Y CA -1.340 56.783 58.100 0.039 0.000 1.068 4 Y CB 0.427 38.907 38.460 0.034 0.000 1.203 4 Y HN 0.730 nan 8.280 nan 0.000 0.443 5 N N 3.055 121.842 118.700 0.144 0.000 2.371 5 N HA 0.105 4.845 4.740 0.000 0.000 0.243 5 N C -0.506 175.084 175.510 0.134 0.000 1.287 5 N CA -0.035 53.069 53.050 0.090 0.000 0.911 5 N CB 0.839 39.377 38.487 0.086 0.000 1.142 5 N HN 0.725 nan 8.380 nan 0.000 0.451 6 F N 0.655 120.585 119.950 -0.033 0.000 2.453 6 F HA 0.442 4.969 4.527 0.000 0.000 0.239 6 F C 0.166 175.968 175.800 0.004 0.000 1.013 6 F CA -0.048 57.938 58.000 -0.022 0.000 1.025 6 F CB -0.324 38.645 39.000 -0.051 0.000 1.214 6 F HN 0.416 nan 8.300 nan 0.000 0.681 7 A N 1.309 124.187 122.820 0.096 0.000 2.274 7 A HA 0.498 4.818 4.320 0.000 0.000 0.309 7 A C 0.189 177.780 177.584 0.011 0.000 1.226 7 A CA 0.053 52.054 52.037 -0.059 0.000 0.853 7 A CB -0.438 18.615 19.000 0.088 0.000 1.146 7 A HN 0.549 nan 8.150 nan 0.000 0.518 8 T N 1.311 115.848 114.554 -0.029 0.000 2.560 8 T HA 0.280 4.630 4.350 0.000 0.000 0.354 8 T C 0.786 175.493 174.700 0.012 0.000 1.051 8 T CA 0.120 62.218 62.100 -0.003 0.000 1.032 8 T CB -0.038 68.822 68.868 -0.014 0.000 1.057 8 T HN 0.558 nan 8.240 nan 0.000 0.529 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 55.311 55.300 0.018 0.000 0.988 9 M CB 0.000 32.610 32.600 0.017 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411