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 3e5a_1_B DATA FIRST_RESID 6 DATA SEQUENCE SSYSYDAPSD FINFSSXXXX GDTQNIDSWF EEKANLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.557 174.600 -0.071 0.000 1.055 6 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 6 S CB 0.000 62.993 63.200 -0.345 0.000 0.593 7 S N 0.920 116.531 115.700 -0.148 0.000 2.416 7 S HA 0.373 4.842 4.470 -0.001 0.000 0.302 7 S C -0.841 173.581 174.600 -0.298 0.000 1.120 7 S CA -0.105 58.024 58.200 -0.118 0.000 1.067 7 S CB -0.547 62.625 63.200 -0.048 0.000 1.057 7 S HN 0.525 nan 8.310 nan 0.000 0.518 8 Y N 3.148 123.366 120.300 -0.137 0.000 2.718 8 Y HA 0.268 4.817 4.550 -0.001 0.000 0.322 8 Y C 1.214 176.746 175.900 -0.614 0.000 1.122 8 Y CA -0.260 57.603 58.100 -0.395 0.000 1.348 8 Y CB 0.403 38.705 38.460 -0.265 0.000 1.174 8 Y HN 0.511 nan 8.280 nan 0.000 0.523 9 S N 0.934 116.474 115.700 -0.266 0.000 2.466 9 S HA 0.375 4.845 4.470 -0.001 0.000 0.313 9 S C -0.721 173.880 174.600 0.002 0.000 1.078 9 S CA -0.354 57.757 58.200 -0.149 0.000 1.115 9 S CB -0.331 62.847 63.200 -0.037 0.000 1.006 9 S HN 0.348 nan 8.310 nan 0.000 0.487 10 Y N 1.310 121.626 120.300 0.026 0.000 2.453 10 Y HA 0.302 4.852 4.550 -0.001 0.000 0.326 10 Y C 0.769 176.667 175.900 -0.004 0.000 1.186 10 Y CA -1.389 56.717 58.100 0.010 0.000 1.200 10 Y CB 0.747 39.207 38.460 0.000 0.000 1.247 10 Y HN 0.394 nan 8.280 nan 0.000 0.482 11 D N 1.924 122.434 120.400 0.183 0.000 2.608 11 D HA 0.416 5.055 4.640 -0.001 0.000 0.224 11 D C -1.006 175.229 176.300 -0.109 0.000 1.123 11 D CA 0.293 54.351 54.000 0.098 0.000 1.030 11 D CB -0.647 40.311 40.800 0.262 0.000 1.093 11 D HN 0.636 nan 8.370 nan 0.000 0.497 12 A N 2.298 125.074 122.820 -0.072 0.000 2.605 12 A HA 0.563 4.882 4.320 -0.001 0.000 0.294 12 A C -2.698 174.845 177.584 -0.068 0.000 1.062 12 A CA -1.230 50.725 52.037 -0.137 0.000 0.682 12 A CB 0.729 19.695 19.000 -0.058 0.000 1.278 12 A HN 0.201 nan 8.150 nan 0.000 0.410 13 P HA 0.262 nan 4.420 nan 0.000 0.267 13 P C 0.396 177.682 177.300 -0.022 0.000 1.209 13 P CA 0.359 63.424 63.100 -0.060 0.000 0.763 13 P CB 0.756 32.411 31.700 -0.074 0.000 0.816 14 S N -0.391 115.301 115.700 -0.013 0.000 3.009 14 S HA 0.187 4.657 4.470 -0.001 0.000 0.254 14 S C -0.300 174.311 174.600 0.017 0.000 1.004 14 S CA -0.678 57.525 58.200 0.005 0.000 1.119 14 S CB -0.519 62.682 63.200 0.003 0.000 1.075 14 S HN 0.297 nan 8.310 nan 0.000 0.618 15 D N 2.017 122.420 120.400 0.005 0.000 2.256 15 D HA 0.414 5.053 4.640 -0.001 0.000 0.250 15 D C -0.441 175.881 176.300 0.037 0.000 1.093 15 D CA -0.455 53.564 54.000 0.031 0.000 0.882 15 D CB 0.524 41.330 40.800 0.009 0.000 1.185 15 D HN 0.299 nan 8.370 nan 0.000 0.437 16 F N 2.359 122.268 119.950 -0.069 0.000 2.629 16 F HA 0.117 4.644 4.527 -0.000 0.000 0.377 16 F C -0.328 175.371 175.800 -0.169 0.000 1.101 16 F CA 0.257 58.201 58.000 -0.093 0.000 1.301 16 F CB 0.235 39.197 39.000 -0.062 0.000 1.062 16 F HN 0.238 nan 8.300 nan 0.000 0.583 17 I N 5.453 125.461 120.570 -0.937 0.000 2.433 17 I HA 0.148 4.317 4.170 -0.001 0.000 0.292 17 I C -0.451 175.002 176.117 -1.107 0.000 1.001 17 I CA -1.083 59.678 61.300 -0.898 0.000 1.119 17 I CB 1.590 38.962 38.000 -1.045 0.000 1.289 17 I HN 0.501 nan 8.210 nan 0.000 0.438 18 N N 5.332 123.709 118.700 -0.538 0.000 2.448 18 N HA 0.184 4.923 4.740 -0.001 0.000 0.250 18 N C 0.334 175.685 175.510 -0.265 0.000 1.136 18 N CA 0.233 53.114 53.050 -0.281 0.000 0.953 18 N CB 0.100 38.558 38.487 -0.048 0.000 1.251 18 N HN 0.418 nan 8.380 nan 0.000 0.502 19 F N 0.517 120.387 119.950 -0.134 0.000 2.325 19 F HA -0.081 4.445 4.527 -0.001 0.000 0.299 19 F C 2.039 177.809 175.800 -0.050 0.000 1.090 19 F CA 0.427 58.368 58.000 -0.097 0.000 1.392 19 F CB 0.165 39.102 39.000 -0.106 0.000 1.053 19 F HN 0.455 nan 8.300 nan 0.000 0.521 20 S N -0.886 114.900 115.700 0.144 0.000 2.859 20 S HA 0.507 4.976 4.470 -0.001 0.000 0.245 20 S C 0.351 174.983 174.600 0.053 0.000 1.008 20 S CA 0.124 58.378 58.200 0.091 0.000 1.089 20 S CB -0.938 62.311 63.200 0.081 0.000 0.798 20 S HN 0.255 nan 8.310 nan 0.000 0.477 27 D N 0.676 121.084 120.400 0.014 0.000 2.464 27 D HA 0.738 5.377 4.640 -0.001 0.000 0.243 27 D C 0.237 176.545 176.300 0.013 0.000 1.104 27 D CA 0.295 54.304 54.000 0.015 0.000 0.883 27 D CB 0.515 41.324 40.800 0.015 0.000 1.050 27 D HN 0.661 nan 8.370 nan 0.000 0.524 28 T N 0.229 114.792 114.554 0.014 0.000 3.332 28 T HA 0.421 4.770 4.350 -0.001 0.000 0.385 28 T C 1.117 175.831 174.700 0.023 0.000 1.695 28 T CA -0.336 61.772 62.100 0.012 0.000 1.397 28 T CB 0.802 69.671 68.868 0.003 0.000 1.100 28 T HN 0.263 nan 8.240 nan 0.000 0.669 29 Q N 1.649 121.465 119.800 0.027 0.000 2.119 29 Q HA -0.113 4.226 4.340 -0.001 0.000 0.201 29 Q C 1.775 177.805 176.000 0.049 0.000 0.972 29 Q CA 2.053 57.878 55.803 0.036 0.000 0.847 29 Q CB -0.006 28.751 28.738 0.031 0.000 0.903 29 Q HN 0.672 nan 8.270 nan 0.000 0.433 30 N N 0.600 119.327 118.700 0.045 0.000 2.149 30 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 30 N C 1.562 177.118 175.510 0.077 0.000 1.019 30 N CA 1.431 54.514 53.050 0.055 0.000 0.857 30 N CB -0.454 38.059 38.487 0.043 0.000 0.997 30 N HN 0.276 nan 8.380 nan 0.000 0.426 31 I N 2.165 122.774 120.570 0.064 0.000 2.113 31 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 31 I C 1.675 177.864 176.117 0.120 0.000 1.057 31 I CA 1.751 63.087 61.300 0.061 0.000 1.314 31 I CB -1.587 36.426 38.000 0.023 0.000 1.022 31 I HN 0.277 nan 8.210 nan 0.000 0.408 32 D N 0.515 121.021 120.400 0.175 0.000 2.392 32 D HA -0.118 4.522 4.640 -0.001 0.000 0.228 32 D C 1.838 178.354 176.300 0.361 0.000 1.003 32 D CA 0.983 55.185 54.000 0.337 0.000 0.917 32 D CB -0.593 40.416 40.800 0.347 0.000 0.890 32 D HN 0.457 nan 8.370 nan 0.000 0.532 33 S N -1.096 114.739 115.700 0.225 0.000 2.469 33 S HA -0.208 4.262 4.470 -0.001 0.000 0.238 33 S C 1.780 176.486 174.600 0.176 0.000 0.998 33 S CA 0.427 58.732 58.200 0.175 0.000 0.957 33 S CB -1.276 61.991 63.200 0.113 0.000 0.764 33 S HN 0.586 nan 8.310 nan 0.000 0.514 34 W N 1.612 122.891 121.300 -0.034 0.000 2.350 34 W HA -0.077 4.582 4.660 -0.002 0.000 0.289 34 W C 1.254 177.656 176.519 -0.195 0.000 1.215 34 W CA 1.245 58.496 57.345 -0.157 0.000 1.236 34 W CB -0.454 28.835 29.460 -0.285 0.000 1.130 34 W HN 0.305 nan 8.180 nan 0.000 0.541 35 F N 1.109 121.123 119.950 0.107 0.000 2.060 35 F HA -0.181 4.346 4.527 0.001 0.000 0.295 35 F C 2.630 178.333 175.800 -0.161 0.000 1.120 35 F CA 2.164 60.119 58.000 -0.075 0.000 1.205 35 F CB -1.161 37.889 39.000 0.084 0.000 0.986 35 F HN 0.012 nan 8.300 nan 0.000 0.470 36 E N 0.472 120.745 120.200 0.122 0.000 2.150 36 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 36 E C 1.658 178.229 176.600 -0.049 0.000 0.985 36 E CA 1.627 58.047 56.400 0.032 0.000 0.814 36 E CB -0.628 29.101 29.700 0.049 0.000 0.752 36 E HN 0.480 nan 8.360 nan 0.000 0.466 37 E N 0.770 120.916 120.200 -0.090 0.000 2.077 37 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 37 E C 2.008 178.474 176.600 -0.223 0.000 0.989 37 E CA 1.000 57.319 56.400 -0.135 0.000 0.800 37 E CB 0.051 29.679 29.700 -0.120 0.000 0.746 37 E HN 0.129 nan 8.360 nan 0.000 0.452 38 K N 0.268 120.428 120.400 -0.400 0.000 2.148 38 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 38 K C 2.034 178.486 176.600 -0.247 0.000 1.050 38 K CA 0.948 56.967 56.287 -0.448 0.000 0.942 38 K CB -0.102 31.884 32.500 -0.857 0.000 0.724 38 K HN 0.076 nan 8.250 nan 0.000 0.446 39 A N 1.786 124.504 122.820 -0.170 0.000 1.929 39 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 39 A C 1.753 179.293 177.584 -0.075 0.000 1.176 39 A CA 1.224 53.207 52.037 -0.090 0.000 0.628 39 A CB -0.286 18.689 19.000 -0.043 0.000 0.816 39 A HN 0.233 nan 8.150 nan 0.000 0.444 40 N N -0.144 118.509 118.700 -0.078 0.000 2.512 40 N HA 0.006 4.746 4.740 -0.001 0.000 0.183 40 N C -0.092 175.382 175.510 -0.060 0.000 1.073 40 N CA 0.155 53.171 53.050 -0.057 0.000 0.911 40 N CB -0.481 37.978 38.487 -0.046 0.000 0.964 40 N HN 0.250 nan 8.380 nan 0.000 0.447 41 L N 2.166 123.341 121.223 -0.082 0.000 2.601 41 L HA -0.073 4.266 4.340 -0.001 0.000 0.277 41 L C 0.817 177.657 176.870 -0.050 0.000 1.219 41 L CA 0.663 55.460 54.840 -0.071 0.000 0.915 41 L CB -0.160 41.845 42.059 -0.091 0.000 1.160 41 L HN 0.136 nan 8.230 nan 0.000 0.494 42 E N 0.000 120.177 120.200 -0.038 0.000 2.725 42 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 42 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 42 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 42 E HN 0.000 nan 8.360 nan 0.000 0.440