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_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 0.000 176.626 176.600 0.044 0.000 0.988 1 K CA 0.000 56.308 56.287 0.035 0.000 0.838 1 K CB 0.000 32.525 32.500 0.041 0.000 1.064 2 A N 1.884 124.736 122.820 0.054 0.000 2.316 2 A HA 0.513 4.834 4.320 0.003 0.000 0.284 2 A C -0.149 177.495 177.584 0.100 0.000 1.115 2 A CA -0.496 51.578 52.037 0.062 0.000 0.812 2 A CB 1.199 20.232 19.000 0.056 0.000 1.064 2 A HN 0.430 nan 8.150 nan 0.000 0.489 3 V N 2.302 122.266 119.914 0.083 0.000 2.924 3 V HA 0.464 4.586 4.120 0.003 0.000 0.305 3 V C -0.664 175.527 176.094 0.162 0.000 1.073 3 V CA 0.218 62.565 62.300 0.078 0.000 1.098 3 V CB 0.852 32.691 31.823 0.026 0.000 1.000 3 V HN 0.998 nan 8.190 nan 0.000 0.484 4 Y N 3.996 124.318 120.300 0.036 0.000 2.373 4 Y HA 0.540 5.093 4.550 0.005 0.000 0.336 4 Y C -0.176 175.762 175.900 0.063 0.000 0.979 4 Y CA -1.357 56.766 58.100 0.039 0.000 1.080 4 Y CB 0.340 38.818 38.460 0.030 0.000 1.190 4 Y HN 0.731 nan 8.280 nan 0.000 0.446 5 N N 3.259 122.046 118.700 0.145 0.000 2.381 5 N HA 0.068 4.810 4.740 0.003 0.000 0.241 5 N C -0.492 175.099 175.510 0.135 0.000 1.279 5 N CA -0.090 53.019 53.050 0.099 0.000 0.896 5 N CB 0.742 39.282 38.487 0.089 0.000 1.118 5 N HN 0.688 nan 8.380 nan 0.000 0.438 6 F N 1.018 120.953 119.950 -0.025 0.000 2.557 6 F HA 0.459 4.985 4.527 -0.002 0.000 0.203 6 F C 0.560 176.367 175.800 0.012 0.000 1.189 6 F CA -0.181 57.811 58.000 -0.014 0.000 0.935 6 F CB -0.525 38.449 39.000 -0.042 0.000 1.191 6 F HN 0.426 nan 8.300 nan 0.000 0.665 7 A N 0.983 123.922 122.820 0.197 0.000 2.462 7 A HA 0.394 4.716 4.320 0.003 0.000 0.243 7 A C 0.190 177.814 177.584 0.066 0.000 1.076 7 A CA 0.155 52.228 52.037 0.061 0.000 0.773 7 A CB -0.736 18.411 19.000 0.244 0.000 1.010 7 A HN 0.628 nan 8.150 nan 0.000 0.493 8 T N 1.171 115.733 114.554 0.013 0.000 2.698 8 T HA 0.464 4.816 4.350 0.003 0.000 0.295 8 T C 0.793 175.514 174.700 0.034 0.000 1.007 8 T CA -0.378 61.735 62.100 0.021 0.000 0.980 8 T CB 0.083 68.954 68.868 0.004 0.000 1.036 8 T HN 0.548 nan 8.240 nan 0.000 0.526 9 M N 0.000 119.616 119.600 0.027 0.000 2.572 9 M HA 0.000 4.482 4.480 0.003 0.000 0.227 9 M CA 0.000 55.316 55.300 0.026 0.000 0.988 9 M CB 0.000 32.613 32.600 0.021 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411