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_P 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 0.000 176.553 176.600 -0.078 0.000 0.988 305 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 305 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 306 R N 1.565 121.995 120.500 -0.116 0.000 2.564 306 R HA -0.161 4.179 4.340 -0.000 0.000 0.298 306 R C -0.717 175.396 176.300 -0.311 0.000 1.011 306 R CA 0.437 56.408 56.100 -0.215 0.000 0.867 306 R CB -0.874 29.319 30.300 -0.179 0.000 2.352 306 R HN 0.219 nan 8.270 nan 0.000 0.511 307 I N 3.698 124.064 120.570 -0.342 0.000 2.406 307 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 307 I C 0.137 176.000 176.117 -0.424 0.000 0.999 307 I CA -0.814 60.284 61.300 -0.336 0.000 1.124 307 I CB 1.130 38.980 38.000 -0.250 0.000 1.289 307 I HN 0.438 nan 8.210 nan 0.000 0.441 308 H N 7.808 126.799 119.070 -0.131 0.000 2.800 308 H HA 0.330 4.886 4.556 0.000 0.000 0.291 308 H C 0.231 175.468 175.328 -0.152 0.000 1.076 308 H CA -0.312 55.661 56.048 -0.125 0.000 1.452 308 H CB 1.236 30.954 29.762 -0.073 0.000 1.461 308 H HN 0.387 nan 8.280 nan 0.000 0.488 313 P HA 0.331 nan 4.420 nan 0.000 0.263 313 P C 1.042 178.347 177.300 0.009 0.000 1.195 313 P CA 1.944 65.045 63.100 0.001 0.000 0.762 313 P CB 0.909 32.608 31.700 -0.002 0.000 0.799 314 G N 2.689 111.496 108.800 0.011 0.000 2.179 314 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 314 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 314 G C 0.380 175.299 174.900 0.032 0.000 0.977 314 G CA -0.222 44.890 45.100 0.019 0.000 0.641 314 G HN 0.682 nan 8.290 nan 0.000 0.533 315 R N 0.897 121.417 120.500 0.034 0.000 2.220 315 R HA 0.612 4.952 4.340 -0.000 0.000 0.340 315 R C 0.810 177.155 176.300 0.076 0.000 1.076 315 R CA 0.230 56.366 56.100 0.059 0.000 0.920 315 R CB 0.095 30.429 30.300 0.056 0.000 1.062 315 R HN 0.551 nan 8.270 nan 0.000 0.469 316 A N 4.786 127.659 122.820 0.089 0.000 2.477 316 A HA 0.197 4.517 4.320 -0.000 0.000 0.246 316 A C -0.906 176.745 177.584 0.111 0.000 1.078 316 A CA 0.054 52.125 52.037 0.056 0.000 0.770 316 A CB 0.090 19.179 19.000 0.148 0.000 1.011 316 A HN 0.706 nan 8.150 nan 0.000 0.494 317 F N 2.808 122.606 119.950 -0.254 0.000 2.539 317 F HA 0.632 5.159 4.527 -0.000 0.000 0.318 317 F C -1.626 173.944 175.800 -0.383 0.000 1.135 317 F CA -0.994 56.904 58.000 -0.170 0.000 0.915 317 F CB 1.390 40.330 39.000 -0.101 0.000 1.176 317 F HN 0.527 nan 8.300 nan 0.000 0.440 318 Y N 4.233 124.103 120.300 -0.717 0.000 2.341 318 Y HA 0.312 4.862 4.550 0.000 0.000 0.338 318 Y C 1.210 176.670 175.900 -0.734 0.000 0.965 318 Y CA -0.592 57.182 58.100 -0.545 0.000 1.108 318 Y CB 2.172 40.465 38.460 -0.277 0.000 1.180 318 Y HN 0.614 nan 8.280 nan 0.000 0.458 319 T N 0.530 114.886 114.554 -0.329 0.000 2.978 319 T HA 0.001 4.351 4.350 -0.000 0.000 0.262 319 T C 0.715 175.359 174.700 -0.092 0.000 1.063 319 T CA 1.126 63.105 62.100 -0.201 0.000 1.140 319 T CB 0.048 68.881 68.868 -0.058 0.000 0.886 319 T HN 0.567 nan 8.240 nan 0.000 0.470 320 T N 0.000 114.531 114.554 -0.038 0.000 3.816 320 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 320 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 320 T CB 0.000 68.869 68.868 0.001 0.000 0.612 320 T HN 0.000 nan 8.240 nan 0.000 0.658