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 1kup_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWKVGFFKRN R 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 M HA 0.000 3.751 4.480 -1.215 0.000 0.227 1 M C 0.000 175.820 176.300 -0.799 0.000 1.140 1 M CA 0.000 54.699 55.300 -1.002 0.000 0.988 1 M CB 0.000 31.921 32.600 -1.131 0.000 1.302 2 W N -0.420 120.807 121.300 -0.121 0.000 4.082 2 W HA 0.230 4.831 4.660 -0.098 0.000 0.205 2 W C 0.228 176.638 176.519 -0.181 0.000 1.080 2 W CA 0.275 57.539 57.345 -0.134 0.000 2.482 2 W CB -0.125 29.249 29.460 -0.144 0.000 1.155 2 W HN -0.248 7.111 8.180 -1.368 0.000 0.738 3 K N -0.375 120.184 120.400 0.266 0.000 2.474 3 K HA 0.053 4.380 4.320 0.011 0.000 0.202 3 K C 0.909 177.536 176.600 0.044 0.000 1.248 3 K CA 0.948 57.178 56.287 -0.094 0.000 0.946 3 K CB 0.229 32.152 32.500 -0.963 0.000 1.102 3 K HN -0.295 8.468 8.250 0.855 0.000 0.541 4 V N 1.109 121.165 119.914 0.235 0.000 2.311 4 V HA -0.428 4.005 4.120 0.421 -0.061 0.256 4 V C 1.322 177.405 176.094 -0.018 0.000 1.077 4 V CA 3.392 65.829 62.300 0.229 0.000 1.067 4 V CB -0.421 31.500 31.823 0.164 0.000 0.659 4 V HN -0.033 8.489 8.190 0.555 0.000 0.451 5 G N -1.005 107.593 108.800 -0.337 0.000 2.656 5 G HA2 -0.405 3.305 3.960 -0.416 0.000 0.223 5 G HA3 -0.405 2.894 3.960 -1.101 0.000 0.223 5 G C 0.841 175.409 174.900 -0.554 0.000 1.130 5 G CA 2.427 47.137 45.100 -0.651 0.000 0.758 5 G HN 0.246 8.315 8.290 -0.345 0.013 0.608 6 F N -4.121 115.933 119.950 0.172 0.000 2.767 6 F HA 0.241 4.840 4.527 0.120 0.000 0.323 6 F C 0.788 176.746 175.800 0.264 0.000 1.091 6 F CA -0.774 57.336 58.000 0.182 0.000 1.192 6 F CB 0.217 39.318 39.000 0.169 0.000 1.056 6 F HN -0.110 7.851 8.300 -0.394 0.103 0.571 7 F N 2.230 122.287 119.950 0.179 0.000 2.219 7 F HA -0.145 4.545 4.527 0.164 -0.065 0.294 7 F C 1.467 177.331 175.800 0.107 0.000 1.086 7 F CA 2.929 61.022 58.000 0.156 0.000 1.330 7 F CB 0.323 39.425 39.000 0.171 0.000 1.047 7 F HN 0.169 8.503 8.300 0.459 0.241 0.495 8 K N -0.496 120.060 120.400 0.261 0.000 2.362 8 K HA -0.301 4.114 4.320 0.158 0.000 0.202 8 K C 1.181 177.835 176.600 0.090 0.000 1.045 8 K CA 2.360 58.737 56.287 0.150 0.000 0.936 8 K CB -0.100 32.463 32.500 0.106 0.000 0.747 8 K HN 0.205 8.481 8.250 0.274 0.139 0.467 9 R N -5.001 115.556 120.500 0.095 0.000 2.243 9 R HA 0.122 4.488 4.340 0.045 0.000 0.193 9 R C 1.144 177.463 176.300 0.031 0.000 0.933 9 R CA 0.161 56.299 56.100 0.062 0.000 1.105 9 R CB 0.381 30.729 30.300 0.080 0.000 1.169 9 R HN -0.282 8.006 8.270 0.140 0.066 0.599 10 N N 0.073 118.793 118.700 0.033 0.000 2.202 10 N HA -0.048 4.677 4.740 -0.024 0.000 0.191 10 N C 0.172 175.577 175.510 -0.175 0.000 1.054 10 N CA 1.403 54.427 53.050 -0.043 0.000 0.877 10 N CB 0.632 39.117 38.487 -0.004 0.000 1.057 10 N HN 0.122 8.444 8.380 0.100 0.118 0.456 11 R N 0.000 120.243 120.500 -0.429 0.000 0.000 11 R HA 0.000 4.094 4.340 -0.409 0.000 0.000 11 R CA 0.000 55.736 56.100 -0.607 0.000 0.000 11 R CB 0.000 29.330 30.300 -1.616 0.000 0.000 11 R HN 0.000 7.964 8.270 -0.509 0.000 0.000