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 3e8e_1_C DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.752 174.700 0.086 0.000 1.109 5 T CA 0.000 62.139 62.100 0.065 0.000 1.349 5 T CB 0.000 68.912 68.868 0.074 0.000 0.612 6 T N 0.482 115.089 114.554 0.090 0.000 2.904 6 T HA -0.016 4.334 4.350 0.000 0.000 0.267 6 T C 1.301 176.076 174.700 0.125 0.000 1.059 6 T CA 1.255 63.405 62.100 0.083 0.000 1.137 6 T CB -0.521 68.378 68.868 0.052 0.000 0.879 6 T HN 0.635 nan 8.240 nan 0.000 0.467 7 Y N 1.826 122.168 120.300 0.069 0.000 2.274 7 Y HA -0.020 4.530 4.550 0.000 0.000 0.290 7 Y C 2.510 178.497 175.900 0.144 0.000 1.145 7 Y CA 0.822 58.997 58.100 0.124 0.000 1.203 7 Y CB -0.377 38.137 38.460 0.090 0.000 0.984 7 Y HN 0.206 nan 8.280 nan 0.000 0.533 8 A N -0.042 122.915 122.820 0.228 0.000 1.902 8 A HA -0.194 4.126 4.320 0.000 0.000 0.217 8 A C 1.912 179.536 177.584 0.067 0.000 1.181 8 A CA 1.913 54.031 52.037 0.134 0.000 0.623 8 A CB -0.705 18.356 19.000 0.102 0.000 0.818 8 A HN 0.483 nan 8.150 nan 0.000 0.443 9 D N -0.835 119.607 120.400 0.069 0.000 2.123 9 D HA -0.165 4.476 4.640 0.000 0.000 0.196 9 D C 1.602 177.934 176.300 0.053 0.000 0.992 9 D CA 1.325 55.355 54.000 0.050 0.000 0.833 9 D CB -0.533 40.299 40.800 0.054 0.000 0.954 9 D HN 0.446 nan 8.370 nan 0.000 0.455 10 F N 1.734 121.596 119.950 -0.147 0.000 2.134 10 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 10 F C 2.125 177.804 175.800 -0.201 0.000 1.097 10 F CA 0.839 58.703 58.000 -0.228 0.000 1.264 10 F CB -0.240 38.498 39.000 -0.436 0.000 1.001 10 F HN -0.156 nan 8.300 nan 0.000 0.479 11 I N 0.623 121.030 120.570 -0.271 0.000 2.226 11 I HA -0.273 3.897 4.170 0.000 0.000 0.245 11 I C 2.681 178.687 176.117 -0.186 0.000 1.100 11 I CA 1.505 62.648 61.300 -0.262 0.000 1.374 11 I CB -2.082 35.875 38.000 -0.072 0.000 1.057 11 I HN 0.220 nan 8.210 nan 0.000 0.413 12 A N 0.747 123.506 122.820 -0.102 0.000 2.015 12 A HA -0.100 4.220 4.320 0.000 0.000 0.219 12 A C 1.651 179.186 177.584 -0.081 0.000 1.163 12 A CA 1.014 53.011 52.037 -0.067 0.000 0.646 12 A CB -0.671 18.313 19.000 -0.026 0.000 0.806 12 A HN 0.566 nan 8.150 nan 0.000 0.448 13 S N -1.038 114.599 115.700 -0.106 0.000 2.589 13 S HA 0.378 4.849 4.470 0.000 0.000 0.265 13 S C 1.138 175.650 174.600 -0.147 0.000 1.342 13 S CA -0.016 58.124 58.200 -0.100 0.000 1.005 13 S CB 1.155 64.313 63.200 -0.070 0.000 0.909 13 S HN 0.630 nan 8.310 nan 0.000 0.555 14 G N 0.318 109.055 108.800 -0.106 0.000 2.956 14 G HA2 0.087 4.047 3.960 0.000 0.000 0.207 14 G HA3 0.087 4.047 3.960 0.000 0.000 0.207 14 G C 0.771 175.589 174.900 -0.136 0.000 1.162 14 G CA -0.411 44.625 45.100 -0.106 0.000 0.796 14 G HN 0.731 nan 8.290 nan 0.000 0.527 15 R N 0.255 120.636 120.500 -0.198 0.000 2.816 15 R HA 0.121 4.461 4.340 0.000 0.000 0.382 15 R C 1.430 177.558 176.300 -0.287 0.000 1.140 15 R CA 0.381 56.384 56.100 -0.162 0.000 1.050 15 R CB 0.288 30.558 30.300 -0.051 0.000 1.396 15 R HN 0.297 nan 8.270 nan 0.000 0.583 16 T N -3.375 110.915 114.554 -0.440 0.000 3.067 16 T HA 0.081 4.431 4.350 0.000 0.000 0.257 16 T C 1.200 175.822 174.700 -0.131 0.000 1.105 16 T CA 0.195 62.011 62.100 -0.473 0.000 1.104 16 T CB 0.439 68.975 68.868 -0.553 0.000 0.925 16 T HN 0.223 nan 8.240 nan 0.000 0.498 17 G N 0.858 109.600 108.800 -0.096 0.000 2.588 17 G HA2 0.443 4.403 3.960 0.000 0.000 0.281 17 G HA3 0.443 4.403 3.960 0.000 0.000 0.281 17 G C -0.468 174.430 174.900 -0.003 0.000 1.236 17 G CA -1.171 43.908 45.100 -0.035 0.000 0.969 17 G HN 0.502 nan 8.290 nan 0.000 0.504 18 R N -0.205 120.299 120.500 0.006 0.000 2.502 18 R HA 0.081 4.421 4.340 0.000 0.000 0.292 18 R C -0.074 176.231 176.300 0.009 0.000 0.998 18 R CA 0.321 56.430 56.100 0.015 0.000 1.056 18 R CB 0.194 30.503 30.300 0.015 0.000 0.939 18 R HN 0.404 nan 8.270 nan 0.000 0.411 19 R N 3.506 124.012 120.500 0.010 0.000 2.255 19 R HA 0.185 4.525 4.340 0.000 0.000 0.326 19 R C -0.547 175.743 176.300 -0.018 0.000 0.986 19 R CA -0.786 55.313 56.100 -0.002 0.000 0.847 19 R CB 1.054 31.357 30.300 0.005 0.000 1.111 19 R HN 0.600 nan 8.270 nan 0.000 0.452 20 N N 0.996 119.677 118.700 -0.031 0.000 2.503 20 N HA 0.193 4.933 4.740 0.000 0.000 0.267 20 N C -0.257 175.156 175.510 -0.161 0.000 1.214 20 N CA 0.038 53.045 53.050 -0.071 0.000 0.959 20 N CB 0.896 39.362 38.487 -0.036 0.000 1.142 20 N HN 0.646 nan 8.380 nan 0.000 0.455 21 A N 1.430 124.071 122.820 -0.297 0.000 2.366 21 A HA 0.144 4.464 4.320 0.000 0.000 0.249 21 A C 1.374 178.658 177.584 -0.499 0.000 1.084 21 A CA -0.371 51.450 52.037 -0.361 0.000 0.794 21 A CB 0.029 18.819 19.000 -0.350 0.000 1.034 21 A HN 0.653 nan 8.150 nan 0.000 0.491 22 I N 0.057 120.467 120.570 -0.268 0.000 2.335 22 I HA -0.151 4.019 4.170 0.000 0.000 0.251 22 I C 1.270 177.315 176.117 -0.120 0.000 1.129 22 I CA 1.862 63.069 61.300 -0.154 0.000 1.402 22 I CB -2.279 35.685 38.000 -0.060 0.000 1.069 22 I HN 0.979 nan 8.210 nan 0.000 0.424 23 H N 0.070 119.142 119.070 0.003 0.000 1.452 23 H HA -0.231 4.325 4.556 0.000 0.000 0.090 23 H C 0.637 175.967 175.328 0.002 0.000 0.644 23 H CA 0.719 56.768 56.048 0.002 0.000 1.901 23 H CB -1.617 28.146 29.762 0.002 0.000 2.257 23 H HN 0.420 nan 8.280 nan 0.000 0.961 24 D N 0.000 120.495 120.400 0.158 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 54.045 54.000 0.075 0.000 0.000 24 D CB 0.000 40.832 40.800 0.053 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000