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 1kuj_1_H DATA FIRST_RESID 4 DATA SEQUENCE SGISQTVIVG PWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 G N 0.511 109.310 108.800 -0.001 0.000 3.141 5 G HA2 0.330 4.276 3.960 -0.023 0.000 0.218 5 G HA3 0.330 4.276 3.960 -0.023 0.000 0.218 5 G C -0.060 174.840 174.900 0.000 0.000 1.170 5 G CA 0.044 45.144 45.100 -0.000 0.000 0.769 5 G HN 0.514 nan 8.290 nan 0.000 0.546 6 I N 1.325 121.895 120.570 -0.000 0.000 2.321 6 I HA 0.222 4.378 4.170 -0.023 0.000 0.291 6 I C 0.454 176.571 176.117 0.000 0.000 0.998 6 I CA -0.573 60.727 61.300 0.000 0.000 1.227 6 I CB 1.926 39.926 38.000 -0.000 0.000 1.368 6 I HN -0.026 nan 8.210 nan 0.000 0.466 7 S N 5.987 121.688 115.700 0.001 0.000 2.562 7 S HA 0.168 4.624 4.470 -0.023 0.000 0.281 7 S C -0.160 174.441 174.600 0.002 0.000 1.333 7 S CA -0.498 57.703 58.200 0.002 0.000 1.052 7 S CB 0.432 63.633 63.200 0.002 0.000 0.884 7 S HN 0.459 nan 8.310 nan 0.000 0.506 8 Q N 2.321 122.122 119.800 0.002 0.000 2.248 8 Q HA 0.572 4.898 4.340 -0.023 0.000 0.263 8 Q C -0.634 175.368 176.000 0.003 0.000 1.007 8 Q CA -0.519 55.285 55.803 0.002 0.000 0.877 8 Q CB 1.862 30.600 28.738 0.000 0.000 1.315 8 Q HN 0.743 nan 8.270 nan 0.000 0.454 9 T N -0.280 114.277 114.554 0.004 0.000 2.916 9 T HA 0.343 4.679 4.350 -0.023 0.000 0.305 9 T C -0.267 174.437 174.700 0.007 0.000 1.119 9 T CA -0.577 61.528 62.100 0.007 0.000 1.008 9 T CB 1.810 70.684 68.868 0.010 0.000 1.129 9 T HN 0.260 nan 8.240 nan 0.000 0.480 10 V N 3.174 123.094 119.914 0.010 0.000 2.763 10 V HA 0.292 4.398 4.120 -0.023 0.000 0.306 10 V C -0.055 176.048 176.094 0.015 0.000 1.059 10 V CA 0.316 62.623 62.300 0.011 0.000 1.138 10 V CB 0.251 32.084 31.823 0.017 0.000 0.940 10 V HN 0.661 nan 8.190 nan 0.000 0.489 11 I N 4.833 125.407 120.570 0.007 0.000 2.534 11 I HA 0.470 4.626 4.170 -0.023 0.000 0.288 11 I C -0.534 175.577 176.117 -0.010 0.000 1.077 11 I CA -0.728 60.577 61.300 0.008 0.000 1.051 11 I CB 2.174 40.169 38.000 -0.007 0.000 1.234 11 I HN 0.485 nan 8.210 nan 0.000 0.425 12 V N 2.637 122.561 119.914 0.016 0.000 2.667 12 V HA 1.103 5.209 4.120 -0.023 0.000 0.308 12 V C 0.254 176.211 176.094 -0.229 0.000 1.048 12 V CA -0.017 62.260 62.300 -0.040 0.000 0.928 12 V CB 1.022 32.932 31.823 0.145 0.000 1.004 12 V HN 1.122 nan 8.190 nan 0.000 0.444 13 G N 2.936 111.329 108.800 -0.678 0.000 2.362 13 G HA2 0.130 4.076 3.960 -0.023 0.000 0.517 13 G HA3 0.130 4.076 3.960 -0.023 0.000 0.517 13 G C -2.682 171.870 174.900 -0.579 0.000 1.256 13 G CA -0.262 44.188 45.100 -1.084 0.000 1.027 13 G HN 1.145 nan 8.290 nan 0.000 0.491 14 P HA 0.550 nan 4.420 nan 0.000 0.279 14 P C -1.027 175.978 177.300 -0.491 0.000 1.252 14 P CA -0.342 62.550 63.100 -0.346 0.000 0.811 14 P CB 0.874 32.489 31.700 -0.141 0.000 1.035 15 W N 0.155 121.455 121.300 -0.000 0.000 2.587 15 W HA 0.489 5.149 4.660 -0.000 0.000 0.324 15 W C 0.505 177.024 176.519 -0.000 0.000 1.040 15 W CA 0.550 57.895 57.345 -0.000 0.000 1.222 15 W CB 1.880 31.340 29.460 -0.000 0.000 1.381 15 W HN 0.955 nan 8.180 nan 0.000 0.483 16 G N 0.899 109.806 108.800 0.179 0.000 2.250 16 G HA2 0.235 4.181 3.960 -0.023 0.000 0.196 16 G HA3 0.235 4.181 3.960 -0.023 0.000 0.196 16 G C -0.879 174.054 174.900 0.054 0.000 1.308 16 G CA -0.282 44.882 45.100 0.106 0.000 1.207 16 G HN 0.698 nan 8.290 nan 0.000 0.505 17 A N -0.546 122.296 122.820 0.035 0.000 2.267 17 A HA 0.782 5.088 4.320 -0.023 0.000 0.271 17 A C 0.805 178.389 177.584 0.001 0.000 1.131 17 A CA 1.559 53.607 52.037 0.018 0.000 0.818 17 A CB 0.070 19.080 19.000 0.016 0.000 1.118 17 A HN 1.775 nan 8.150 nan 0.000 0.501 18 K N 0.000 120.398 120.400 -0.003 0.000 0.000 18 K HA 0.000 4.306 4.320 -0.023 0.000 0.000 18 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 18 K CB 0.000 32.488 32.500 -0.020 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000