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 1nu2_1_B DATA FIRST_RESID 5 DATA SEQUENCE NFDNPVYRKT 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.564 175.510 0.090 0.000 1.280 5 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 5 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 6 F N -1.471 118.468 119.950 -0.019 0.000 2.693 6 F HA 0.622 5.151 4.527 0.004 0.000 0.309 6 F C -1.177 174.609 175.800 -0.025 0.000 1.129 6 F CA -1.010 56.980 58.000 -0.016 0.000 0.948 6 F CB 1.253 40.248 39.000 -0.010 0.000 1.315 6 F HN 0.053 nan 8.300 nan 0.000 0.447 7 D N 1.252 121.779 120.400 0.212 0.000 2.283 7 D HA 0.117 4.764 4.640 0.012 0.000 0.248 7 D C -0.885 175.546 176.300 0.219 0.000 1.072 7 D CA -0.215 53.851 54.000 0.111 0.000 0.929 7 D CB 1.471 42.321 40.800 0.082 0.000 1.182 7 D HN 0.547 nan 8.370 nan 0.000 0.433 8 N N 2.128 120.910 118.700 0.137 0.000 2.406 8 N HA 0.082 4.829 4.740 0.012 0.000 0.251 8 N C -1.555 174.053 175.510 0.164 0.000 1.069 8 N CA -1.741 51.416 53.050 0.179 0.000 0.947 8 N CB 1.097 39.666 38.487 0.138 0.000 1.111 8 N HN 0.088 nan 8.380 nan 0.000 0.497 9 P HA -0.123 nan 4.420 nan 0.000 0.223 9 P C 0.710 178.069 177.300 0.098 0.000 1.144 9 P CA 0.913 64.073 63.100 0.100 0.000 0.783 9 P CB 0.200 31.937 31.700 0.062 0.000 0.771 10 V N -5.097 114.884 119.914 0.112 0.000 3.271 10 V HA 0.256 4.383 4.120 0.012 0.000 0.327 10 V C 0.550 176.717 176.094 0.122 0.000 1.389 10 V CA -1.189 61.165 62.300 0.090 0.000 1.156 10 V CB -1.745 30.117 31.823 0.066 0.000 1.103 10 V HN -0.118 nan 8.190 nan 0.000 0.453 11 Y N 2.267 122.584 120.300 0.028 0.000 2.411 11 Y HA 0.537 5.092 4.550 0.007 0.000 0.333 11 Y C 0.549 176.458 175.900 0.016 0.000 1.186 11 Y CA -0.841 57.273 58.100 0.022 0.000 1.381 11 Y CB 0.689 39.162 38.460 0.023 0.000 1.273 11 Y HN 0.244 nan 8.280 nan 0.000 0.546 12 R N 5.464 125.546 120.500 -0.696 0.000 2.320 12 R HA 0.141 4.488 4.340 0.012 0.000 0.319 12 R C 0.706 176.405 176.300 -1.002 0.000 0.969 12 R CA -0.715 55.007 56.100 -0.630 0.000 0.857 12 R CB 1.265 31.396 30.300 -0.282 0.000 1.160 12 R HN 0.629 nan 8.270 nan 0.000 0.491 13 K N 1.434 121.306 120.400 -0.881 0.000 2.280 13 K HA -0.075 4.252 4.320 0.012 0.000 0.202 13 K C 0.667 177.140 176.600 -0.210 0.000 1.047 13 K CA 1.155 57.146 56.287 -0.492 0.000 0.942 13 K CB -0.105 32.320 32.500 -0.126 0.000 0.739 13 K HN 0.693 nan 8.250 nan 0.000 0.457 14 T N 0.000 114.438 114.554 -0.194 0.000 3.816 14 T HA 0.000 4.357 4.350 0.012 0.000 0.228 14 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 14 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 14 T HN 0.000 nan 8.240 nan 0.000 0.658