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 3mlu_1_P DATA FIRST_RESID 303 DATA SEQUENCE TRKSIRIXXG PGQAFY 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 303 T HA 0.000 nan 4.350 nan 0.000 0.228 303 T C 0.000 174.715 174.700 0.026 0.000 1.109 303 T CA 0.000 62.123 62.100 0.038 0.000 1.349 303 T CB 0.000 68.883 68.868 0.026 0.000 0.612 304 R N 1.467 121.968 120.500 0.003 0.000 2.339 304 R HA 0.172 4.511 4.340 -0.001 0.000 0.199 304 R C 1.724 178.004 176.300 -0.034 0.000 1.018 304 R CA 0.715 56.809 56.100 -0.010 0.000 1.036 304 R CB 0.103 30.393 30.300 -0.017 0.000 0.899 304 R HN 0.582 nan 8.270 nan 0.000 0.473 305 K N 0.789 121.160 120.400 -0.048 0.000 2.399 305 K HA 0.027 4.347 4.320 -0.001 0.000 0.196 305 K C 0.268 176.832 176.600 -0.061 0.000 1.103 305 K CA 0.112 56.307 56.287 -0.154 0.000 0.986 305 K CB 0.494 32.805 32.500 -0.314 0.000 0.952 305 K HN 0.071 nan 8.250 nan 0.000 0.541 306 S N 0.791 116.559 115.700 0.112 0.000 2.559 306 S HA 0.091 4.561 4.470 -0.001 0.000 0.282 306 S C 0.155 174.892 174.600 0.229 0.000 1.336 306 S CA -0.122 58.242 58.200 0.273 0.000 1.037 306 S CB 0.257 63.573 63.200 0.193 0.000 0.853 306 S HN 0.219 nan 8.310 nan 0.000 0.523 307 I N 1.644 122.396 120.570 0.302 0.000 2.534 307 I HA 0.311 4.480 4.170 -0.001 0.000 0.286 307 I C -0.441 175.823 176.117 0.244 0.000 1.094 307 I CA -0.784 60.641 61.300 0.208 0.000 1.055 307 I CB 1.751 39.848 38.000 0.162 0.000 1.225 307 I HN 0.465 nan 8.210 nan 0.000 0.435 308 R N 6.527 127.129 120.500 0.169 0.000 2.248 308 R HA 0.468 4.808 4.340 -0.001 0.000 0.337 308 R C 0.160 176.545 176.300 0.142 0.000 1.106 308 R CA -0.494 55.703 56.100 0.162 0.000 0.959 308 R CB 0.312 30.669 30.300 0.095 0.000 1.075 308 R HN 0.629 nan 8.270 nan 0.000 0.480 313 P HA 0.411 nan 4.420 nan 0.000 0.279 313 P C 0.837 178.140 177.300 0.005 0.000 1.318 313 P CA 1.289 64.398 63.100 0.014 0.000 0.819 313 P CB 0.797 32.504 31.700 0.011 0.000 0.927 314 G N 2.448 111.245 108.800 -0.005 0.000 2.313 314 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.215 314 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.215 314 G C -0.020 174.851 174.900 -0.049 0.000 1.023 314 G CA -0.321 44.766 45.100 -0.022 0.000 0.626 314 G HN 0.721 nan 8.290 nan 0.000 0.503 315 Q N 0.923 120.698 119.800 -0.041 0.000 2.296 315 Q HA 0.745 5.085 4.340 -0.001 0.000 0.257 315 Q C -0.353 175.573 176.000 -0.123 0.000 0.942 315 Q CA 0.088 55.826 55.803 -0.108 0.000 0.939 315 Q CB 1.924 30.638 28.738 -0.039 0.000 1.198 315 Q HN 1.286 nan 8.270 nan 0.000 0.429 316 A N 3.839 126.486 122.820 -0.288 0.000 2.401 316 A HA 0.824 5.144 4.320 -0.001 0.000 0.310 316 A C -1.471 175.827 177.584 -0.476 0.000 1.075 316 A CA -0.658 51.257 52.037 -0.204 0.000 0.746 316 A CB 1.090 20.026 19.000 -0.106 0.000 1.277 316 A HN 0.695 nan 8.150 nan 0.000 0.425 317 F N -0.197 119.748 119.950 -0.009 0.000 2.618 317 F HA 0.676 5.204 4.527 0.001 0.000 0.332 317 F C -0.026 175.791 175.800 0.028 0.000 1.061 317 F CA -0.220 57.737 58.000 -0.072 0.000 0.974 317 F CB 0.904 39.821 39.000 -0.139 0.000 1.310 317 F HN 0.740 nan 8.300 nan 0.000 0.491 318 Y N 0.000 120.435 120.300 0.224 0.000 2.660 318 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 318 Y CA 0.000 58.169 58.100 0.114 0.000 1.940 318 Y CB 0.000 38.518 38.460 0.096 0.000 1.050 318 Y HN 0.000 nan 8.280 nan 0.000 0.758