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 1s7w_1_C DATA FIRST_RESID 1 DATA SEQUENCE KALYNFATM 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 0.042 0.000 0.988 1 K CA 0.000 56.306 56.287 0.031 0.000 0.838 1 K CB 0.000 32.520 32.500 0.033 0.000 1.064 2 A N 3.425 126.274 122.820 0.048 0.000 2.425 2 A HA 0.428 4.748 4.320 0.000 0.000 0.249 2 A C -0.340 177.302 177.584 0.097 0.000 1.084 2 A CA -0.462 51.611 52.037 0.060 0.000 0.781 2 A CB 0.327 19.360 19.000 0.055 0.000 1.019 2 A HN 0.701 nan 8.150 nan 0.000 0.490 3 L N 2.645 123.920 121.223 0.086 0.000 2.397 3 L HA 0.475 4.815 4.340 0.000 0.000 0.271 3 L C -0.243 176.733 176.870 0.176 0.000 1.148 3 L CA 0.092 54.990 54.840 0.097 0.000 0.825 3 L CB 0.295 42.373 42.059 0.032 0.000 1.117 3 L HN 0.623 nan 8.230 nan 0.000 0.456 4 Y N 2.048 122.371 120.300 0.038 0.000 2.360 4 Y HA 0.542 5.093 4.550 0.000 0.000 0.337 4 Y C -0.055 175.888 175.900 0.072 0.000 1.039 4 Y CA -1.072 57.056 58.100 0.046 0.000 1.109 4 Y CB 0.398 38.884 38.460 0.043 0.000 1.201 4 Y HN 0.682 nan 8.280 nan 0.000 0.458 5 N N 2.509 121.282 118.700 0.121 0.000 2.445 5 N HA 0.173 4.913 4.740 0.000 0.000 0.264 5 N C -0.656 174.922 175.510 0.114 0.000 1.227 5 N CA -0.643 52.447 53.050 0.065 0.000 0.963 5 N CB 0.768 39.298 38.487 0.071 0.000 1.188 5 N HN 0.632 nan 8.380 nan 0.000 0.491 6 F N 1.017 120.924 119.950 -0.072 0.000 2.593 6 F HA 0.482 5.009 4.527 0.000 0.000 0.172 6 F C 0.622 176.419 175.800 -0.005 0.000 1.020 6 F CA -0.258 57.712 58.000 -0.050 0.000 0.945 6 F CB -0.505 38.451 39.000 -0.074 0.000 2.122 6 F HN 0.414 nan 8.300 nan 0.000 0.690 7 A N 0.721 123.556 122.820 0.025 0.000 2.483 7 A HA 0.368 4.688 4.320 0.000 0.000 0.238 7 A C 0.098 177.695 177.584 0.023 0.000 1.070 7 A CA 0.154 52.160 52.037 -0.052 0.000 0.770 7 A CB -0.856 18.161 19.000 0.029 0.000 1.008 7 A HN 0.642 nan 8.150 nan 0.000 0.497 8 T N 1.195 115.744 114.554 -0.008 0.000 2.748 8 T HA 0.421 4.772 4.350 0.000 0.000 0.304 8 T C 0.753 175.463 174.700 0.018 0.000 1.041 8 T CA -0.336 61.769 62.100 0.008 0.000 1.033 8 T CB 0.089 68.955 68.868 -0.004 0.000 0.995 8 T HN 0.536 nan 8.240 nan 0.000 0.536 9 M N 0.000 119.611 119.600 0.018 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 32.609 32.600 0.015 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411