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 2xqe_1_4 DATA FIRST_RESID 4 DATA SEQUENCE GIHPKLVPAR IICGCGNVIE TYSTKPEIYV EVCSKCHPFY TGQQ 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.694 174.900 -0.344 0.000 0.946 4 G CA 0.000 45.113 45.100 0.022 0.000 0.502 5 I N 0.255 120.632 120.570 -0.322 0.000 2.495 5 I HA 0.634 4.804 4.170 0.000 0.000 0.277 5 I C -0.841 175.157 176.117 -0.200 0.000 1.045 5 I CA -0.973 60.138 61.300 -0.316 0.000 1.135 5 I CB -0.322 37.626 38.000 -0.086 0.000 1.241 5 I HN 0.119 nan 8.210 nan 0.000 0.469 6 H N 4.997 124.068 119.070 0.001 0.000 2.959 6 H HA 0.623 5.179 4.556 0.000 0.000 0.296 6 H C -2.353 172.977 175.328 0.004 0.000 1.421 6 H CA -1.324 54.725 56.048 0.002 0.000 1.206 6 H CB 0.102 29.864 29.762 -0.000 0.000 1.891 6 H HN 0.199 nan 8.280 nan 0.000 0.573 7 P HA 0.137 nan 4.420 nan 0.000 0.245 7 P C 0.847 178.196 177.300 0.081 0.000 1.203 7 P CA 0.768 63.913 63.100 0.076 0.000 0.792 7 P CB 1.048 32.786 31.700 0.062 0.000 0.997 8 K N -2.648 117.834 120.400 0.136 0.000 10.028 8 K HA -0.174 4.146 4.320 0.000 0.000 0.508 8 K C -0.350 176.297 176.600 0.079 0.000 0.460 8 K CA 1.052 57.411 56.287 0.120 0.000 1.928 8 K CB -1.144 31.401 32.500 0.074 0.000 0.719 8 K HN -0.016 nan 8.250 nan 0.000 1.112 9 L N -0.966 120.295 121.223 0.064 0.000 0.592 9 L HA 0.038 4.378 4.340 0.000 0.000 0.356 9 L C -0.739 176.179 176.870 0.081 0.000 0.937 9 L CA 1.292 56.172 54.840 0.066 0.000 1.223 9 L CB -1.134 40.952 42.059 0.045 0.000 0.036 9 L HN 0.964 nan 8.230 nan 0.000 0.092 10 V N 1.164 121.156 119.914 0.130 0.000 2.845 10 V HA 0.443 4.563 4.120 0.000 0.000 0.267 10 V C -2.657 173.553 176.094 0.193 0.000 1.866 10 V CA -0.545 61.845 62.300 0.151 0.000 0.887 10 V CB 2.221 34.087 31.823 0.070 0.000 1.379 10 V HN 0.855 nan 8.190 nan 0.000 0.420 11 P HA 0.604 nan 4.420 nan 0.000 0.276 11 P C -0.890 176.289 177.300 -0.201 0.000 1.230 11 P CA 0.160 63.106 63.100 -0.256 0.000 0.776 11 P CB 1.560 33.058 31.700 -0.337 0.000 0.888 12 A N 4.081 126.750 122.820 -0.252 0.000 2.527 12 A HA 0.755 5.075 4.320 0.000 0.000 0.293 12 A C -0.506 176.978 177.584 -0.167 0.000 1.117 12 A CA -0.934 51.006 52.037 -0.160 0.000 0.723 12 A CB 1.595 20.532 19.000 -0.106 0.000 1.313 12 A HN 0.613 nan 8.150 nan 0.000 0.411 13 R N 1.166 121.590 120.500 -0.125 0.000 2.407 13 R HA 0.558 4.898 4.340 0.000 0.000 0.298 13 R C -1.646 174.600 176.300 -0.089 0.000 1.166 13 R CA -0.519 55.518 56.100 -0.105 0.000 1.006 13 R CB 0.321 30.567 30.300 -0.090 0.000 1.145 13 R HN 0.345 nan 8.270 nan 0.000 0.538 14 I N 3.952 124.476 120.570 -0.077 0.000 2.587 14 I HA 0.034 4.204 4.170 0.000 0.000 0.284 14 I C 0.247 176.337 176.117 -0.044 0.000 1.134 14 I CA -0.342 60.920 61.300 -0.064 0.000 1.410 14 I CB 0.560 38.534 38.000 -0.044 0.000 1.392 14 I HN 0.580 nan 8.210 nan 0.000 0.545 15 I N 6.766 127.313 120.570 -0.038 0.000 2.328 15 I HA 0.137 4.307 4.170 0.000 0.000 0.287 15 I C 0.379 176.498 176.117 0.004 0.000 1.012 15 I CA -0.290 61.001 61.300 -0.016 0.000 1.195 15 I CB 0.907 38.902 38.000 -0.008 0.000 1.350 15 I HN 0.592 nan 8.210 nan 0.000 0.464 16 C N 4.908 124.207 119.300 -0.001 0.000 2.553 16 C HA 0.473 4.933 4.460 0.000 0.000 0.345 16 C C 2.018 177.010 174.990 0.003 0.000 1.369 16 C CA 0.078 59.096 59.018 0.001 0.000 2.447 16 C CB 0.838 28.573 27.740 -0.009 0.000 2.358 16 C HN 0.989 nan 8.230 nan 0.000 0.676 17 G N -0.076 108.721 108.800 -0.005 0.000 2.551 17 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 17 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 17 G C 1.334 176.223 174.900 -0.020 0.000 1.137 17 G CA 1.161 46.255 45.100 -0.009 0.000 0.798 17 G HN 1.058 nan 8.290 nan 0.000 0.536 18 C N -2.365 116.919 119.300 -0.027 0.000 2.520 18 C HA 0.701 5.161 4.460 0.000 0.000 0.291 18 C C 1.980 176.959 174.990 -0.018 0.000 1.364 18 C CA 1.298 60.298 59.018 -0.029 0.000 1.781 18 C CB 0.186 27.900 27.740 -0.043 0.000 2.171 18 C HN 0.515 nan 8.230 nan 0.000 0.516 19 G N 0.694 109.485 108.800 -0.015 0.000 3.768 19 G HA2 0.071 4.031 3.960 0.000 0.000 0.109 19 G HA3 0.071 4.031 3.960 0.000 0.000 0.109 19 G C -0.372 174.523 174.900 -0.009 0.000 1.126 19 G CA 0.134 45.228 45.100 -0.010 0.000 1.143 19 G HN 0.684 nan 8.290 nan 0.000 0.407 20 N N 0.569 119.264 118.700 -0.008 0.000 1.691 20 N HA 0.039 4.779 4.740 0.000 0.000 0.344 20 N C -0.637 174.867 175.510 -0.010 0.000 1.264 20 N CA 0.330 53.376 53.050 -0.007 0.000 0.780 20 N CB 0.252 38.737 38.487 -0.004 0.000 1.003 20 N HN 0.125 nan 8.380 nan 0.000 0.515 21 V N 6.163 126.069 119.914 -0.013 0.000 2.250 21 V HA 0.244 4.364 4.120 0.000 0.000 0.268 21 V C -0.049 176.030 176.094 -0.025 0.000 1.043 21 V CA -0.705 61.583 62.300 -0.021 0.000 0.814 21 V CB 0.325 32.134 31.823 -0.024 0.000 1.072 21 V HN 0.476 nan 8.190 nan 0.000 0.451 22 I N 2.712 123.269 120.570 -0.023 0.000 2.692 22 I HA 0.249 4.419 4.170 0.000 0.000 0.284 22 I C 0.601 176.692 176.117 -0.043 0.000 1.159 22 I CA 0.512 61.797 61.300 -0.024 0.000 1.423 22 I CB 0.193 38.185 38.000 -0.014 0.000 1.380 22 I HN 0.595 nan 8.210 nan 0.000 0.580 23 E N 4.347 124.516 120.200 -0.053 0.000 2.402 23 E HA 0.365 4.715 4.350 0.000 0.000 0.244 23 E C -0.528 175.992 176.600 -0.132 0.000 0.945 23 E CA -0.267 56.074 56.400 -0.098 0.000 0.774 23 E CB 0.775 30.415 29.700 -0.100 0.000 1.296 23 E HN 0.879 nan 8.360 nan 0.000 0.414 24 T N 0.351 114.818 114.554 -0.144 0.000 2.511 24 T HA 0.469 4.819 4.350 0.000 0.000 0.209 24 T C -0.591 173.919 174.700 -0.318 0.000 0.805 24 T CA -0.327 61.698 62.100 -0.125 0.000 1.241 24 T CB 0.432 69.348 68.868 0.080 0.000 1.785 24 T HN 0.196 nan 8.240 nan 0.000 0.492 25 Y N 0.195 120.488 120.300 -0.013 0.000 2.634 25 Y HA 0.786 5.336 4.550 -0.000 0.000 0.340 25 Y C 0.469 176.362 175.900 -0.012 0.000 1.058 25 Y CA 0.004 58.096 58.100 -0.013 0.000 1.081 25 Y CB 2.180 40.633 38.460 -0.010 0.000 1.295 25 Y HN 1.299 nan 8.280 nan 0.000 0.487 26 S N -1.586 114.210 115.700 0.161 0.000 2.596 26 S HA 0.125 4.595 4.470 0.000 0.000 0.274 26 S C -0.996 173.638 174.600 0.055 0.000 1.028 26 S CA -0.745 57.505 58.200 0.084 0.000 1.012 26 S CB 0.156 63.386 63.200 0.050 0.000 1.261 26 S HN 0.959 nan 8.310 nan 0.000 0.465 27 T N 0.503 115.077 114.554 0.034 0.000 2.897 27 T HA 0.557 4.907 4.350 0.000 0.000 0.294 27 T C -0.359 174.339 174.700 -0.004 0.000 1.004 27 T CA 1.010 63.123 62.100 0.021 0.000 1.106 27 T CB -0.214 68.668 68.868 0.023 0.000 0.949 27 T HN 1.734 nan 8.240 nan 0.000 0.520 28 K N 4.352 124.745 120.400 -0.012 0.000 6.703 28 K HA -0.087 4.233 4.320 0.000 0.000 0.800 28 K C -2.703 173.856 176.600 -0.068 0.000 2.378 28 K CA 0.397 56.659 56.287 -0.041 0.000 1.724 28 K CB -0.739 31.729 32.500 -0.054 0.000 2.267 28 K HN 0.474 nan 8.250 nan 0.000 0.261 29 P HA -0.095 nan 4.420 nan 0.000 0.214 29 P C -0.780 176.443 177.300 -0.129 0.000 1.162 29 P CA 1.146 64.193 63.100 -0.089 0.000 0.874 29 P CB 0.128 31.786 31.700 -0.071 0.000 0.784 30 E N -0.053 120.049 120.200 -0.164 0.000 2.223 30 E HA 0.306 4.656 4.350 0.000 0.000 0.282 30 E C -0.576 175.778 176.600 -0.411 0.000 1.046 30 E CA 0.130 56.386 56.400 -0.240 0.000 0.857 30 E CB 0.033 29.595 29.700 -0.230 0.000 1.055 30 E HN 0.012 nan 8.360 nan 0.000 0.409 31 I N 3.908 124.268 120.570 -0.350 0.000 2.448 31 I HA 0.109 4.279 4.170 0.000 0.000 0.281 31 I C -1.169 174.803 176.117 -0.242 0.000 1.027 31 I CA -1.025 60.052 61.300 -0.372 0.000 1.111 31 I CB 0.557 38.459 38.000 -0.164 0.000 1.236 31 I HN 0.391 nan 8.210 nan 0.000 0.452 32 Y N 6.099 126.392 120.300 -0.012 0.000 2.623 32 Y HA 0.446 4.996 4.550 0.000 0.000 0.341 32 Y C 0.430 176.321 175.900 -0.014 0.000 1.292 32 Y CA -1.305 56.787 58.100 -0.013 0.000 1.840 32 Y CB -1.089 37.364 38.460 -0.012 0.000 1.865 32 Y HN 0.163 nan 8.280 nan 0.000 0.440 33 V N 2.260 122.247 119.914 0.122 0.000 2.843 33 V HA -0.026 4.094 4.120 0.000 0.000 0.305 33 V C 1.102 177.229 176.094 0.054 0.000 1.065 33 V CA 0.220 62.566 62.300 0.077 0.000 1.116 33 V CB 1.463 33.304 31.823 0.031 0.000 0.968 33 V HN 0.571 nan 8.190 nan 0.000 0.487 34 E N 2.212 122.431 120.200 0.031 0.000 2.057 34 E HA 0.189 4.539 4.350 0.000 0.000 0.190 34 E C -0.180 176.407 176.600 -0.021 0.000 0.969 34 E CA 0.709 57.111 56.400 0.003 0.000 0.812 34 E CB 0.438 30.136 29.700 -0.004 0.000 0.777 34 E HN 0.493 nan 8.360 nan 0.000 0.455 35 V N -1.067 118.832 119.914 -0.024 0.000 3.178 35 V HA 0.495 4.615 4.120 0.000 0.000 0.302 35 V C -0.489 175.588 176.094 -0.029 0.000 1.262 35 V CA -0.525 61.747 62.300 -0.047 0.000 1.030 35 V CB 1.771 33.546 31.823 -0.080 0.000 1.074 35 V HN 0.498 nan 8.190 nan 0.000 0.438 36 C N -0.369 118.912 119.300 -0.032 0.000 3.227 36 C HA 0.697 5.157 4.460 0.000 0.000 0.370 36 C C 0.327 175.316 174.990 -0.002 0.000 2.154 36 C CA -0.503 58.508 59.018 -0.012 0.000 1.130 36 C CB 0.929 28.666 27.740 -0.004 0.000 2.494 36 C HN 0.745 nan 8.230 nan 0.000 0.413 37 S N 0.673 116.381 115.700 0.014 0.000 2.580 37 S HA 0.433 4.903 4.470 0.000 0.000 0.266 37 S C 0.214 174.830 174.600 0.028 0.000 1.354 37 S CA 0.952 59.173 58.200 0.035 0.000 1.008 37 S CB 0.346 63.567 63.200 0.035 0.000 0.898 37 S HN 1.259 nan 8.310 nan 0.000 0.555 38 K N -0.597 119.831 120.400 0.047 0.000 3.365 38 K HA -0.127 4.193 4.320 0.000 0.000 0.291 38 K C -1.070 175.548 176.600 0.029 0.000 1.295 38 K CA 0.603 56.911 56.287 0.035 0.000 0.851 38 K CB -1.918 30.591 32.500 0.015 0.000 1.406 38 K HN 0.612 nan 8.250 nan 0.000 0.506 39 C N 0.519 119.853 119.300 0.057 0.000 3.235 39 C HA 0.392 4.852 4.460 0.000 0.000 0.198 39 C C -0.893 174.217 174.990 0.200 0.000 1.527 39 C CA -0.491 58.541 59.018 0.023 0.000 1.167 39 C CB -0.270 27.406 27.740 -0.108 0.000 1.938 39 C HN 0.554 nan 8.230 nan 0.000 0.593 40 H N 0.408 119.555 119.070 0.129 0.000 3.093 40 H HA 0.244 4.800 4.556 0.000 0.000 0.312 40 H C -2.876 172.529 175.328 0.129 0.000 1.213 40 H CA -0.678 55.493 56.048 0.204 0.000 1.366 40 H CB 1.385 31.243 29.762 0.161 0.000 1.998 40 H HN 0.194 nan 8.280 nan 0.000 0.522 41 P HA 0.133 nan 4.420 nan 0.000 0.274 41 P C -0.754 176.689 177.300 0.238 0.000 1.470 41 P CA -0.425 62.634 63.100 -0.068 0.000 1.001 41 P CB -0.582 30.963 31.700 -0.260 0.000 1.332 42 F N 2.311 122.405 119.950 0.240 0.000 2.560 42 F HA 0.376 4.903 4.527 -0.000 0.000 0.338 42 F C -0.011 175.918 175.800 0.215 0.000 1.201 42 F CA -1.537 56.568 58.000 0.175 0.000 1.291 42 F CB -0.691 38.385 39.000 0.127 0.000 1.627 42 F HN 0.129 nan 8.300 nan 0.000 0.588 43 Y N 1.485 121.692 120.300 -0.154 0.000 2.546 43 Y HA 0.276 4.826 4.550 0.000 0.000 0.455 43 Y C 1.723 177.521 175.900 -0.170 0.000 1.363 43 Y CA 0.604 58.572 58.100 -0.220 0.000 2.050 43 Y CB 0.345 38.741 38.460 -0.106 0.000 1.778 43 Y HN 0.521 nan 8.280 nan 0.000 0.675 44 T N -0.515 113.737 114.554 -0.503 0.000 3.416 44 T HA 0.396 4.746 4.350 0.000 0.000 0.298 44 T C -0.194 174.340 174.700 -0.278 0.000 0.874 44 T CA 0.775 62.677 62.100 -0.330 0.000 0.901 44 T CB -1.194 67.467 68.868 -0.345 0.000 1.215 44 T HN 1.380 nan 8.240 nan 0.000 0.677 45 G N 1.218 109.854 108.800 -0.273 0.000 2.728 45 G HA2 0.243 4.203 3.960 0.000 0.000 0.294 45 G HA3 0.243 4.203 3.960 0.000 0.000 0.294 45 G C -0.968 173.858 174.900 -0.124 0.000 1.342 45 G CA 0.023 45.089 45.100 -0.056 0.000 0.866 45 G HN 0.938 nan 8.290 nan 0.000 0.534 46 Q N -1.420 118.373 119.800 -0.012 0.000 2.849 46 Q HA 0.497 4.837 4.340 0.000 0.000 0.267 46 Q C -0.778 175.230 176.000 0.014 0.000 0.957 46 Q CA -0.058 55.738 55.803 -0.012 0.000 0.856 46 Q CB 0.816 29.573 28.738 0.033 0.000 1.740 46 Q HN 1.340 nan 8.270 nan 0.000 0.441 47 Q N 0.000 119.802 119.800 0.003 0.000 0.000 47 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 47 Q CA 0.000 55.807 55.803 0.007 0.000 0.000 47 Q CB 0.000 28.737 28.738 -0.001 0.000 0.000 47 Q HN 0.000 nan 8.270 nan 0.000 0.000