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 1xn3_1_I DATA FIRST_RESID 1 DATA SEQUENCE KTEEISEVNX VAEF 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 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 0.000 0.000 1.064 2 T N -0.531 114.023 114.554 0.000 0.000 3.419 2 T HA 0.108 4.458 4.350 0.000 0.000 0.291 2 T C -0.967 173.734 174.700 0.000 0.000 0.865 2 T CA -0.352 61.748 62.100 0.000 0.000 0.861 2 T CB 0.304 69.172 68.868 0.000 0.000 1.229 2 T HN 0.366 nan 8.240 nan 0.000 0.727 3 E N 3.156 123.356 120.200 0.000 0.000 2.299 3 E HA 0.359 4.709 4.350 0.000 0.000 0.272 3 E C -0.501 176.099 176.600 0.000 0.000 1.043 3 E CA 0.143 56.543 56.400 0.000 0.000 0.895 3 E CB 0.326 30.026 29.700 0.000 0.000 1.011 3 E HN 0.428 nan 8.360 nan 0.000 0.432 4 E N 1.983 122.183 120.200 0.000 0.000 2.363 4 E HA 0.369 4.719 4.350 0.000 0.000 0.281 4 E C -1.158 175.442 176.600 0.000 0.000 0.953 4 E CA -0.585 55.815 56.400 0.000 0.000 0.778 4 E CB 0.466 30.166 29.700 0.000 0.000 1.220 4 E HN 0.264 nan 8.360 nan 0.000 0.431 5 I N 1.435 122.005 120.570 -0.000 0.000 2.428 5 I HA 0.468 4.638 4.170 0.000 0.000 0.289 5 I C 0.281 176.398 176.117 0.000 0.000 1.019 5 I CA -0.428 60.872 61.300 -0.000 0.000 1.351 5 I CB 1.532 39.532 38.000 -0.000 0.000 1.412 5 I HN 0.514 nan 8.210 nan 0.000 0.513 6 S N 4.724 120.424 115.700 0.000 0.000 2.739 6 S HA 0.604 5.074 4.470 0.000 0.000 0.306 6 S C -0.933 173.667 174.600 0.000 0.000 1.115 6 S CA -0.476 57.724 58.200 0.000 0.000 0.985 6 S CB 1.625 64.826 63.200 0.001 0.000 1.133 6 S HN 0.703 nan 8.310 nan 0.000 0.541 7 E N 0.320 120.520 120.200 0.000 0.000 2.378 7 E HA 0.495 4.845 4.350 0.000 0.000 0.283 7 E C -1.820 174.780 176.600 0.001 0.000 0.979 7 E CA -0.750 55.650 56.400 0.001 0.000 0.795 7 E CB 1.778 31.478 29.700 0.000 0.000 1.221 7 E HN 0.545 nan 8.360 nan 0.000 0.428 8 V N 0.967 120.882 119.914 0.001 0.000 2.769 8 V HA 0.787 4.907 4.120 0.000 0.000 0.312 8 V C -0.418 175.677 176.094 0.002 0.000 1.061 8 V CA -0.603 61.698 62.300 0.002 0.000 0.931 8 V CB 1.830 33.655 31.823 0.002 0.000 1.010 8 V HN 0.693 nan 8.190 nan 0.000 0.433 12 A N 4.463 127.299 122.820 0.025 0.000 2.401 12 A HA 0.880 5.200 4.320 0.000 0.000 0.259 12 A C -0.047 177.564 177.584 0.046 0.000 1.103 12 A CA 0.498 52.556 52.037 0.034 0.000 0.789 12 A CB 0.842 19.858 19.000 0.027 0.000 1.035 12 A HN 1.185 nan 8.150 nan 0.000 0.491 13 E N 0.474 120.718 120.200 0.073 0.000 2.367 13 E HA 0.322 4.672 4.350 0.000 0.000 0.280 13 E C -2.092 174.627 176.600 0.197 0.000 1.228 13 E CA -0.385 56.074 56.400 0.098 0.000 0.990 13 E CB 0.538 30.271 29.700 0.056 0.000 1.208 13 E HN 0.922 nan 8.360 nan 0.000 0.406 14 F N 0.000 119.950 119.950 -0.000 0.000 2.286 14 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 14 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 14 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 14 F HN 0.000 nan 8.300 nan 0.000 0.574