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 3e8c_1_L DATA FIRST_RESID 6 DATA SEQUENCE TYADFIASGR TGRRNAIHD 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.787 174.700 0.145 0.000 1.109 6 T CA 0.000 62.157 62.100 0.094 0.000 1.349 6 T CB 0.000 68.907 68.868 0.065 0.000 0.612 7 Y N -0.786 119.514 120.300 -0.000 0.000 0.000 7 Y HA 0.745 5.295 4.550 -0.000 0.000 0.000 7 Y C 1.004 176.984 175.900 0.133 0.000 0.000 7 Y CA -0.448 57.718 58.100 0.110 0.000 0.000 7 Y CB -0.400 38.103 38.460 0.072 0.000 0.000 7 Y HN 0.756 nan 8.280 nan 0.000 0.000 8 A N 0.133 123.061 122.820 0.179 0.000 1.933 8 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 8 A C 1.295 178.893 177.584 0.023 0.000 1.175 8 A CA 2.365 54.452 52.037 0.083 0.000 0.628 8 A CB -0.633 18.422 19.000 0.093 0.000 0.814 8 A HN 0.727 nan 8.150 nan 0.000 0.444 9 D N -1.076 119.356 120.400 0.052 0.000 2.144 9 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 9 D C 1.561 177.888 176.300 0.044 0.000 0.978 9 D CA 1.074 55.099 54.000 0.042 0.000 0.833 9 D CB -0.437 40.400 40.800 0.062 0.000 0.961 9 D HN 0.455 nan 8.370 nan 0.000 0.470 10 F N 1.572 121.453 119.950 -0.115 0.000 2.171 10 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 10 F C 1.930 177.620 175.800 -0.184 0.000 1.090 10 F CA 0.795 58.701 58.000 -0.156 0.000 1.293 10 F CB -0.060 38.812 39.000 -0.214 0.000 1.013 10 F HN -0.164 nan 8.300 nan 0.000 0.486 11 I N 0.728 121.110 120.570 -0.312 0.000 2.252 11 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 11 I C 2.758 178.731 176.117 -0.239 0.000 1.102 11 I CA 1.234 62.332 61.300 -0.337 0.000 1.385 11 I CB -2.344 35.531 38.000 -0.207 0.000 1.064 11 I HN 0.185 nan 8.210 nan 0.000 0.414 12 A N 0.819 123.551 122.820 -0.148 0.000 1.933 12 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 12 A C 1.587 179.103 177.584 -0.113 0.000 1.175 12 A CA 1.202 53.180 52.037 -0.098 0.000 0.628 12 A CB -0.885 18.085 19.000 -0.049 0.000 0.814 12 A HN 0.546 nan 8.150 nan 0.000 0.444 13 S N -0.159 115.456 115.700 -0.141 0.000 2.505 13 S HA 0.420 4.890 4.470 -0.000 0.000 0.276 13 S C 0.857 175.326 174.600 -0.219 0.000 1.274 13 S CA -0.084 58.032 58.200 -0.139 0.000 1.053 13 S CB 1.215 64.358 63.200 -0.095 0.000 0.919 13 S HN 0.673 nan 8.310 nan 0.000 0.490 14 G N 2.534 111.242 108.800 -0.153 0.000 3.262 14 G HA2 0.066 4.026 3.960 -0.000 0.000 0.222 14 G HA3 0.066 4.026 3.960 -0.000 0.000 0.222 14 G C 0.663 175.463 174.900 -0.166 0.000 1.269 14 G CA -0.565 44.442 45.100 -0.156 0.000 1.032 14 G HN 0.785 nan 8.290 nan 0.000 0.502 15 R N 0.131 120.492 120.500 -0.230 0.000 2.791 15 R HA 0.106 4.446 4.340 -0.000 0.000 0.357 15 R C 1.494 177.629 176.300 -0.276 0.000 1.173 15 R CA 0.361 56.362 56.100 -0.165 0.000 1.060 15 R CB 0.265 30.536 30.300 -0.049 0.000 1.406 15 R HN 0.339 nan 8.270 nan 0.000 0.580 16 T N -3.541 110.761 114.554 -0.420 0.000 3.057 16 T HA 0.096 4.446 4.350 -0.000 0.000 0.254 16 T C 1.211 175.853 174.700 -0.097 0.000 1.094 16 T CA 0.084 61.940 62.100 -0.406 0.000 1.088 16 T CB 0.485 69.049 68.868 -0.506 0.000 0.934 16 T HN 0.211 nan 8.240 nan 0.000 0.497 17 G N 1.035 109.787 108.800 -0.081 0.000 2.588 17 G HA2 0.459 4.419 3.960 -0.000 0.000 0.281 17 G HA3 0.459 4.419 3.960 -0.000 0.000 0.281 17 G C -0.424 174.481 174.900 0.009 0.000 1.236 17 G CA -1.169 43.915 45.100 -0.026 0.000 0.969 17 G HN 0.367 nan 8.290 nan 0.000 0.504 18 R N -0.008 120.500 120.500 0.014 0.000 2.502 18 R HA 0.069 4.409 4.340 -0.000 0.000 0.292 18 R C -0.044 176.270 176.300 0.024 0.000 0.998 18 R CA 0.391 56.505 56.100 0.024 0.000 1.056 18 R CB 0.453 30.765 30.300 0.019 0.000 0.939 18 R HN 0.348 nan 8.270 nan 0.000 0.411 19 R N 2.539 123.059 120.500 0.034 0.000 2.221 19 R HA 0.155 4.495 4.340 -0.000 0.000 0.327 19 R C -0.189 176.131 176.300 0.034 0.000 1.033 19 R CA -0.566 55.555 56.100 0.034 0.000 0.887 19 R CB 0.685 31.012 30.300 0.044 0.000 1.057 19 R HN 0.478 nan 8.270 nan 0.000 0.455 20 N N 1.346 120.067 118.700 0.036 0.000 2.525 20 N HA 0.149 4.889 4.740 -0.000 0.000 0.271 20 N C -0.109 175.434 175.510 0.056 0.000 1.194 20 N CA -0.055 53.023 53.050 0.047 0.000 0.964 20 N CB 1.205 39.729 38.487 0.062 0.000 1.126 20 N HN 0.598 nan 8.380 nan 0.000 0.452 21 A N 1.523 124.381 122.820 0.063 0.000 2.386 21 A HA 0.356 4.676 4.320 -0.000 0.000 0.246 21 A C 0.716 178.371 177.584 0.118 0.000 1.089 21 A CA -0.448 51.631 52.037 0.070 0.000 0.790 21 A CB -0.077 18.957 19.000 0.058 0.000 1.042 21 A HN 0.724 nan 8.150 nan 0.000 0.497 22 I N -0.929 119.698 120.570 0.094 0.000 2.577 22 I HA 0.572 4.742 4.170 -0.000 0.000 0.300 22 I C 0.503 176.718 176.117 0.164 0.000 0.990 22 I CA -0.761 60.586 61.300 0.078 0.000 1.283 22 I CB 1.013 39.017 38.000 0.005 0.000 1.411 22 I HN 0.917 nan 8.210 nan 0.000 0.515 23 H N 1.922 120.993 119.070 0.002 0.000 5.310 23 H HA 0.450 5.006 4.556 0.000 0.000 0.095 23 H C -0.614 174.714 175.328 0.001 0.000 1.316 23 H CA -0.424 55.625 56.048 0.002 0.000 0.281 23 H CB -0.504 29.259 29.762 0.002 0.000 1.682 23 H HN 0.541 nan 8.280 nan 0.000 0.128 24 D N 0.000 120.371 120.400 -0.049 0.000 6.856 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 24 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 24 D CB 0.000 40.836 40.800 0.060 0.000 0.688 24 D HN 0.000 nan 8.370 nan 0.000 0.683