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 3mlx_1_Q DATA FIRST_RESID 305 DATA SEQUENCE KRIHIXXGPG RAFYTT 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 305 K HA 0.000 nan 4.320 nan 0.000 0.191 305 K C 0.000 176.542 176.600 -0.096 0.000 0.988 305 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 305 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 306 R N 1.801 122.213 120.500 -0.147 0.000 2.390 306 R HA 0.380 4.719 4.340 -0.001 0.000 0.291 306 R C -0.231 175.838 176.300 -0.384 0.000 1.070 306 R CA -0.269 55.697 56.100 -0.224 0.000 1.014 306 R CB 1.224 31.395 30.300 -0.216 0.000 1.007 306 R HN 0.109 nan 8.270 nan 0.000 0.466 307 I N 3.331 123.699 120.570 -0.338 0.000 2.321 307 I HA 0.180 4.349 4.170 -0.001 0.000 0.291 307 I C -0.479 175.401 176.117 -0.394 0.000 0.998 307 I CA -0.770 60.313 61.300 -0.361 0.000 1.227 307 I CB 0.519 38.349 38.000 -0.283 0.000 1.368 307 I HN 0.570 nan 8.210 nan 0.000 0.466 308 H N 7.942 126.932 119.070 -0.133 0.000 2.620 308 H HA 0.403 4.959 4.556 -0.000 0.000 0.313 308 H C 0.020 175.254 175.328 -0.157 0.000 1.075 308 H CA -0.316 55.657 56.048 -0.124 0.000 1.397 308 H CB 1.257 30.973 29.762 -0.076 0.000 1.446 308 H HN 0.455 nan 8.280 nan 0.000 0.493 313 P HA 0.301 nan 4.420 nan 0.000 0.261 313 P C 1.076 178.378 177.300 0.004 0.000 1.183 313 P CA 2.030 65.127 63.100 -0.004 0.000 0.761 313 P CB 0.801 32.497 31.700 -0.007 0.000 0.785 314 G N 2.626 111.430 108.800 0.006 0.000 2.184 314 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.264 314 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.264 314 G C 0.380 175.295 174.900 0.025 0.000 0.975 314 G CA -0.106 45.002 45.100 0.014 0.000 0.642 314 G HN 0.689 nan 8.290 nan 0.000 0.536 315 R N 0.822 121.338 120.500 0.026 0.000 2.205 315 R HA 0.634 4.974 4.340 -0.001 0.000 0.342 315 R C 0.874 177.212 176.300 0.064 0.000 1.058 315 R CA 0.223 56.352 56.100 0.047 0.000 0.904 315 R CB 0.134 30.457 30.300 0.038 0.000 1.089 315 R HN 0.514 nan 8.270 nan 0.000 0.471 316 A N 4.102 126.971 122.820 0.082 0.000 2.406 316 A HA 0.346 4.665 4.320 -0.001 0.000 0.243 316 A C -0.850 176.822 177.584 0.146 0.000 1.082 316 A CA 0.052 52.123 52.037 0.057 0.000 0.786 316 A CB 0.287 19.346 19.000 0.097 0.000 1.029 316 A HN 0.723 nan 8.150 nan 0.000 0.495 317 F N 0.520 120.318 119.950 -0.253 0.000 2.622 317 F HA 0.541 5.067 4.527 -0.001 0.000 0.318 317 F C -2.042 173.523 175.800 -0.392 0.000 1.135 317 F CA -0.745 57.158 58.000 -0.161 0.000 1.015 317 F CB 1.327 40.278 39.000 -0.081 0.000 1.275 317 F HN 0.494 nan 8.300 nan 0.000 0.457 318 Y N 3.801 123.674 120.300 -0.713 0.000 2.388 318 Y HA 0.387 4.936 4.550 -0.001 0.000 0.328 318 Y C 0.630 176.063 175.900 -0.779 0.000 0.963 318 Y CA -1.089 56.700 58.100 -0.518 0.000 1.240 318 Y CB 1.429 39.717 38.460 -0.287 0.000 1.118 318 Y HN 0.541 nan 8.280 nan 0.000 0.484 319 T N 2.217 116.517 114.554 -0.423 0.000 2.934 319 T HA -0.042 4.307 4.350 -0.001 0.000 0.321 319 T C 0.771 175.380 174.700 -0.153 0.000 1.080 319 T CA 0.357 62.319 62.100 -0.229 0.000 1.132 319 T CB 0.165 69.028 68.868 -0.008 0.000 1.039 319 T HN 0.753 nan 8.240 nan 0.000 0.543 320 T N 0.000 114.513 114.554 -0.069 0.000 3.816 320 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 320 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 320 T CB 0.000 68.875 68.868 0.012 0.000 0.612 320 T HN 0.000 nan 8.240 nan 0.000 0.658