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_I 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 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 1 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 2 A N 1.953 124.744 122.820 -0.050 0.000 2.316 2 A HA 0.507 4.827 4.320 0.000 0.000 0.284 2 A C 0.032 177.597 177.584 -0.032 0.000 1.115 2 A CA -0.451 51.566 52.037 -0.032 0.000 0.812 2 A CB 1.104 20.085 19.000 -0.030 0.000 1.064 2 A HN 0.441 nan 8.150 nan 0.000 0.489 3 V N 1.566 121.495 119.914 0.025 0.000 3.376 3 V HA 0.222 4.342 4.120 0.000 0.000 0.303 3 V C -0.864 175.343 176.094 0.188 0.000 1.100 3 V CA 0.206 62.562 62.300 0.093 0.000 1.126 3 V CB 0.937 32.817 31.823 0.095 0.000 1.085 3 V HN 0.730 nan 8.190 nan 0.000 0.480 4 Y N 4.298 124.623 120.300 0.042 0.000 2.349 4 Y HA 0.461 5.011 4.550 -0.000 0.000 0.324 4 Y C 0.367 176.315 175.900 0.080 0.000 1.005 4 Y CA -1.369 56.762 58.100 0.052 0.000 1.240 4 Y CB 0.961 39.455 38.460 0.057 0.000 1.117 4 Y HN 0.806 nan 8.280 nan 0.000 0.463 5 N N 2.966 121.756 118.700 0.151 0.000 2.371 5 N HA 0.085 4.825 4.740 0.000 0.000 0.243 5 N C -0.145 175.393 175.510 0.047 0.000 1.287 5 N CA -0.044 53.058 53.050 0.087 0.000 0.911 5 N CB 0.914 39.441 38.487 0.067 0.000 1.142 5 N HN 0.462 nan 8.380 nan 0.000 0.451 6 F N 0.651 120.559 119.950 -0.069 0.000 2.678 6 F HA 0.496 5.023 4.527 0.000 0.000 0.166 6 F C 0.447 176.207 175.800 -0.065 0.000 1.247 6 F CA -0.225 57.725 58.000 -0.084 0.000 0.970 6 F CB -0.548 38.420 39.000 -0.053 0.000 1.771 6 F HN 0.410 nan 8.300 nan 0.000 0.596 7 A N 0.781 123.659 122.820 0.097 0.000 2.462 7 A HA 0.407 4.727 4.320 0.000 0.000 0.243 7 A C 0.121 177.710 177.584 0.007 0.000 1.076 7 A CA 0.207 52.233 52.037 -0.017 0.000 0.773 7 A CB -0.741 18.318 19.000 0.098 0.000 1.010 7 A HN 0.599 nan 8.150 nan 0.000 0.493 8 T N 0.932 115.468 114.554 -0.030 0.000 2.754 8 T HA 0.493 4.843 4.350 0.000 0.000 0.286 8 T C 0.674 175.378 174.700 0.006 0.000 0.997 8 T CA -0.354 61.739 62.100 -0.012 0.000 0.982 8 T CB 0.181 69.035 68.868 -0.024 0.000 1.027 8 T HN 0.549 nan 8.240 nan 0.000 0.529 9 M N 0.000 119.604 119.600 0.007 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 0.012 0.000 0.988 9 M CB 0.000 32.607 32.600 0.012 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411