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 1kmf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.906 3.960 -0.089 0.000 0.244 1 G C 0.000 174.832 174.900 -0.113 0.000 0.946 1 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 4 E N 0.361 120.532 120.200 -0.048 0.000 2.409 4 E HA -0.256 4.081 4.350 -0.020 0.000 0.198 4 E C -0.094 176.500 176.600 -0.010 0.000 1.024 4 E CA 2.112 58.498 56.400 -0.024 0.000 0.861 4 E CB -0.149 29.538 29.700 -0.022 0.000 0.788 4 E HN 0.342 8.663 8.360 -0.065 0.000 0.521 5 Q N -1.727 118.069 119.800 -0.007 0.000 2.287 5 Q HA -0.055 4.296 4.340 0.018 0.000 0.201 5 Q C 0.522 176.536 176.000 0.024 0.000 0.946 5 Q CA 2.757 58.571 55.803 0.018 0.000 0.868 5 Q CB 0.166 28.930 28.738 0.043 0.000 0.967 5 Q HN -0.171 8.020 8.270 -0.024 0.064 0.516 6 c N -2.599 116.016 118.600 0.024 0.000 2.539 6 c HA 0.130 4.801 4.570 0.037 -0.078 0.268 6 c C 1.406 175.504 174.090 0.014 0.000 1.395 6 c CA 0.514 56.861 56.329 0.029 0.000 1.757 6 c CB -2.015 40.519 42.510 0.041 0.000 1.851 6 c HN 0.107 8.345 8.230 0.013 0.000 0.545 7 C N 0.097 119.398 119.300 0.002 0.000 2.673 7 C HA -0.033 4.427 4.460 0.001 0.000 0.264 7 C C 1.327 176.318 174.990 0.001 0.000 1.304 7 C CA 1.937 60.954 59.018 -0.002 0.000 1.727 7 C CB -1.281 26.452 27.740 -0.011 0.000 1.932 7 C HN 0.275 8.460 8.230 -0.003 0.044 0.563 8 T N -2.029 112.527 114.554 0.003 0.000 3.044 8 T HA -0.014 4.338 4.350 0.002 0.000 0.255 8 T C -0.463 174.242 174.700 0.008 0.000 1.073 8 T CA 1.224 63.326 62.100 0.005 0.000 1.125 8 T CB 0.183 69.054 68.868 0.005 0.000 0.908 8 T HN 0.213 8.298 8.240 0.005 0.158 0.480 9 S N -1.239 114.469 115.700 0.012 0.000 2.800 9 S HA 0.133 4.610 4.470 0.012 0.000 0.293 9 S C -2.029 172.583 174.600 0.019 0.000 1.209 9 S CA -0.594 57.615 58.200 0.015 0.000 0.884 9 S CB 2.688 65.897 63.200 0.016 0.000 1.244 9 S HN -0.727 7.592 8.310 0.014 0.000 0.540 10 I N 2.135 122.717 120.570 0.022 0.000 2.312 10 I HA 0.081 4.267 4.170 0.026 0.000 0.290 10 I C 0.383 176.521 176.117 0.035 0.000 1.008 10 I CA -0.439 60.877 61.300 0.027 0.000 1.226 10 I CB -0.366 37.648 38.000 0.023 0.000 1.371 10 I HN 0.172 8.393 8.210 0.020 0.000 0.468 11 c N 5.828 124.455 118.600 0.045 0.000 1.860 11 c HA 0.577 5.179 4.570 0.053 0.000 0.305 11 c C -1.075 173.056 174.090 0.068 0.000 2.992 11 c CA -2.064 54.300 56.329 0.059 0.000 1.874 11 c CB 1.488 44.044 42.510 0.077 0.000 2.420 11 c HN 0.630 8.886 8.230 0.044 0.000 0.313 12 S N 0.692 116.444 115.700 0.088 0.000 2.536 12 S HA 0.278 4.803 4.470 0.091 0.000 0.287 12 S C 0.677 175.337 174.600 0.100 0.000 1.101 12 S CA -1.375 56.891 58.200 0.110 0.000 0.950 12 S CB 2.576 65.873 63.200 0.161 0.000 1.056 12 S HN 0.002 8.368 8.310 0.095 0.000 0.481 13 L N -0.322 120.930 121.223 0.050 0.000 2.450 13 L HA -0.161 4.188 4.340 0.015 0.000 0.224 13 L C 0.739 177.571 176.870 -0.064 0.000 1.149 13 L CA 2.177 57.004 54.840 -0.022 0.000 0.816 13 L CB -0.651 41.353 42.059 -0.092 0.000 0.932 13 L HN 0.498 8.755 8.230 0.046 0.000 0.449 14 Y N -1.421 118.873 120.300 -0.010 0.000 2.200 14 Y HA -0.443 4.088 4.550 -0.032 0.000 0.290 14 Y C 2.718 178.578 175.900 -0.066 0.000 1.137 14 Y CA 3.674 61.755 58.100 -0.032 0.000 1.163 14 Y CB -0.507 37.938 38.460 -0.026 0.000 0.988 14 Y HN -0.268 8.059 8.280 0.191 0.067 0.518 15 Q N -1.253 118.612 119.800 0.109 0.000 2.369 15 Q HA -0.227 4.062 4.340 -0.085 0.000 0.206 15 Q C 2.430 178.333 176.000 -0.161 0.000 0.963 15 Q CA 2.312 58.095 55.803 -0.034 0.000 0.894 15 Q CB -0.275 28.486 28.738 0.038 0.000 0.965 15 Q HN -0.413 7.950 8.270 0.155 0.000 0.475 16 L N -1.608 119.611 121.223 -0.008 0.000 2.376 16 L HA -0.233 4.306 4.340 0.331 0.000 0.219 16 L C 1.678 178.524 176.870 -0.040 0.000 1.133 16 L CA 2.095 56.984 54.840 0.083 0.000 0.816 16 L CB -0.329 41.782 42.059 0.088 0.000 0.933 16 L HN -0.515 7.628 8.230 0.031 0.106 0.449 17 E N -1.566 118.567 120.200 -0.111 0.000 2.285 17 E HA -0.174 4.140 4.350 -0.060 0.000 0.194 17 E C 1.402 177.902 176.600 -0.168 0.000 0.997 17 E CA 2.145 58.485 56.400 -0.101 0.000 0.845 17 E CB -0.438 29.216 29.700 -0.076 0.000 0.782 17 E HN -0.526 7.608 8.360 -0.096 0.168 0.491 18 N N -1.318 117.164 118.700 -0.364 0.000 2.521 18 N HA -0.156 4.449 4.740 -0.226 0.000 0.188 18 N C -0.116 175.117 175.510 -0.461 0.000 1.146 18 N CA 1.667 54.454 53.050 -0.438 0.000 0.893 18 N CB 0.360 38.507 38.487 -0.566 0.000 0.975 18 N HN -0.635 7.342 8.380 -0.424 0.148 0.451 19 Y N -2.892 117.414 120.300 0.009 0.000 2.720 19 Y HA 0.164 4.718 4.550 0.006 0.000 0.268 19 Y C 0.025 175.926 175.900 0.001 0.000 1.142 19 Y CA -1.019 57.084 58.100 0.005 0.000 1.193 19 Y CB -1.215 37.248 38.460 0.004 0.000 1.176 19 Y HN -0.587 7.341 8.280 -0.253 0.200 0.542 20 C N -0.387 118.962 119.300 0.083 0.000 6.995 20 C HA -0.084 4.414 4.460 0.063 0.000 0.211 20 C C -0.337 174.681 174.990 0.048 0.000 1.818 20 C CA 0.126 59.176 59.018 0.053 0.000 1.720 20 C CB 0.141 27.890 27.740 0.015 0.000 1.882 20 C HN -0.262 7.906 8.230 0.021 0.074 0.332 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.760 4.740 0.033 0.000 0.220 21 N CA 0.000 53.065 53.050 0.025 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 8.390 8.380 0.017 0.000 0.667