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 3ol0_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXXXXXXXXX XPVLLKSTET GQYLRINPDG TVDGTRDRSD PHIQFQISPE DATA SEQUENCE G 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.343 175.328 0.024 0.000 0.993 0 H CA 0.000 56.056 56.048 0.014 0.000 1.023 0 H CB 0.000 29.771 29.762 0.016 0.000 1.292 12 V N -0.301 119.689 119.914 0.126 0.000 2.994 12 V HA 0.786 4.898 4.120 -0.014 0.000 0.318 12 V C -0.358 175.845 176.094 0.182 0.000 1.085 12 V CA -0.928 61.450 62.300 0.131 0.000 0.998 12 V CB 2.101 33.996 31.823 0.120 0.000 1.063 12 V HN 0.447 nan 8.190 nan 0.000 0.447 13 L N 2.471 123.791 121.223 0.161 0.000 2.334 13 L HA 0.601 4.933 4.340 -0.014 0.000 0.273 13 L C -0.782 176.215 176.870 0.212 0.000 1.013 13 L CA -0.658 54.316 54.840 0.222 0.000 0.816 13 L CB 1.845 44.006 42.059 0.170 0.000 1.278 13 L HN 0.522 nan 8.230 nan 0.000 0.431 14 L N 3.279 124.632 121.223 0.216 0.000 2.301 14 L HA 0.475 4.807 4.340 -0.014 0.000 0.278 14 L C -0.270 176.664 176.870 0.107 0.000 1.022 14 L CA -0.310 54.567 54.840 0.062 0.000 0.854 14 L CB 1.155 43.121 42.059 -0.155 0.000 1.226 14 L HN 0.536 nan 8.230 nan 0.000 0.429 15 K N 2.162 122.587 120.400 0.042 0.000 2.235 15 K HA 0.313 4.625 4.320 -0.014 0.000 0.266 15 K C 0.031 176.554 176.600 -0.130 0.000 0.980 15 K CA -0.385 55.818 56.287 -0.141 0.000 0.849 15 K CB 1.766 34.130 32.500 -0.227 0.000 1.098 15 K HN 0.461 nan 8.250 nan 0.000 0.445 16 S N 2.993 118.603 115.700 -0.149 0.000 2.515 16 S HA -0.010 4.451 4.470 -0.014 0.000 0.285 16 S C 0.803 175.337 174.600 -0.110 0.000 1.265 16 S CA -0.122 58.015 58.200 -0.105 0.000 1.079 16 S CB 0.533 63.679 63.200 -0.091 0.000 0.877 16 S HN 0.701 nan 8.310 nan 0.000 0.493 17 T N 4.665 119.174 114.554 -0.075 0.000 2.788 17 T HA -0.065 4.276 4.350 -0.014 0.000 0.268 17 T C 1.460 176.126 174.700 -0.057 0.000 1.044 17 T CA 1.179 63.242 62.100 -0.062 0.000 1.139 17 T CB -0.150 68.694 68.868 -0.040 0.000 0.867 17 T HN 0.685 nan 8.240 nan 0.000 0.454 18 E N 0.888 121.057 120.200 -0.051 0.000 2.318 18 E HA 0.003 4.345 4.350 -0.014 0.000 0.193 18 E C 2.398 178.971 176.600 -0.045 0.000 0.998 18 E CA 1.210 57.586 56.400 -0.041 0.000 0.859 18 E CB -0.101 29.580 29.700 -0.031 0.000 0.812 18 E HN 0.733 nan 8.360 nan 0.000 0.492 19 T N -4.030 110.489 114.554 -0.059 0.000 2.971 19 T HA 0.316 4.657 4.350 -0.014 0.000 0.252 19 T C 1.538 176.189 174.700 -0.082 0.000 1.022 19 T CA 0.727 62.792 62.100 -0.058 0.000 0.980 19 T CB 0.720 69.559 68.868 -0.048 0.000 1.044 19 T HN 0.164 nan 8.240 nan 0.000 0.501 20 G N 1.457 110.181 108.800 -0.128 0.000 2.162 20 G HA2 -0.252 3.700 3.960 -0.014 0.000 0.260 20 G HA3 -0.252 3.700 3.960 -0.014 0.000 0.260 20 G C -0.150 174.563 174.900 -0.312 0.000 0.976 20 G CA 0.230 45.212 45.100 -0.198 0.000 0.655 20 G HN 0.707 nan 8.290 nan 0.000 0.533 21 Q N -0.606 119.056 119.800 -0.231 0.000 2.259 21 Q HA 0.573 4.905 4.340 -0.014 0.000 0.249 21 Q C -0.478 175.361 176.000 -0.268 0.000 0.914 21 Q CA -0.464 55.228 55.803 -0.184 0.000 0.904 21 Q CB 0.818 29.523 28.738 -0.056 0.000 1.213 21 Q HN 0.451 nan 8.270 nan 0.000 0.428 22 Y N 0.817 121.143 120.300 0.044 0.000 2.334 22 Y HA 0.243 4.787 4.550 -0.010 0.000 0.328 22 Y C -0.004 175.948 175.900 0.087 0.000 1.130 22 Y CA -0.940 57.200 58.100 0.066 0.000 1.163 22 Y CB 0.730 39.240 38.460 0.084 0.000 1.207 22 Y HN 0.483 nan 8.280 nan 0.000 0.471 23 L N 4.351 125.726 121.223 0.254 0.000 2.410 23 L HA 0.289 4.621 4.340 -0.014 0.000 0.273 23 L C -0.182 176.910 176.870 0.371 0.000 1.152 23 L CA 0.143 55.119 54.840 0.227 0.000 0.855 23 L CB 0.221 42.338 42.059 0.096 0.000 1.129 23 L HN 0.726 nan 8.230 nan 0.000 0.463 24 R N 5.330 125.996 120.500 0.276 0.000 2.575 24 R HA 0.599 4.931 4.340 -0.014 0.000 0.293 24 R C -1.510 174.900 176.300 0.182 0.000 0.983 24 R CA -0.627 55.609 56.100 0.226 0.000 0.887 24 R CB 1.078 31.466 30.300 0.146 0.000 1.184 24 R HN 0.719 nan 8.270 nan 0.000 0.445 25 I N 4.373 125.024 120.570 0.135 0.000 2.330 25 I HA 0.254 4.415 4.170 -0.014 0.000 0.289 25 I C -0.146 175.963 176.117 -0.013 0.000 1.001 25 I CA -0.970 60.375 61.300 0.075 0.000 1.193 25 I CB 1.409 39.456 38.000 0.078 0.000 1.345 25 I HN 0.546 nan 8.210 nan 0.000 0.461 26 N N 7.732 126.391 118.700 -0.069 0.000 2.467 26 N HA 0.182 4.914 4.740 -0.014 0.000 0.262 26 N C -1.700 173.715 175.510 -0.157 0.000 1.234 26 N CA -1.320 51.605 53.050 -0.208 0.000 0.952 26 N CB 0.760 39.155 38.487 -0.153 0.000 1.158 26 N HN 0.273 nan 8.380 nan 0.000 0.463 27 P HA -0.148 nan 4.420 nan 0.000 0.217 27 P C 0.488 177.760 177.300 -0.046 0.000 1.148 27 P CA 1.294 64.344 63.100 -0.082 0.000 0.828 27 P CB 0.100 31.756 31.700 -0.074 0.000 0.783 28 D N -2.040 118.327 120.400 -0.055 0.000 2.363 28 D HA 0.057 4.689 4.640 -0.014 0.000 0.226 28 D C 1.424 177.714 176.300 -0.017 0.000 1.020 28 D CA 0.737 54.719 54.000 -0.030 0.000 0.892 28 D CB -0.944 39.838 40.800 -0.030 0.000 0.900 28 D HN 0.245 nan 8.370 nan 0.000 0.531 29 G N -0.030 108.760 108.800 -0.016 0.000 2.195 29 G HA2 -0.273 3.678 3.960 -0.014 0.000 0.246 29 G HA3 -0.273 3.678 3.960 -0.014 0.000 0.246 29 G C 0.521 175.425 174.900 0.007 0.000 0.984 29 G CA 0.432 45.534 45.100 0.002 0.000 0.633 29 G HN 0.789 nan 8.290 nan 0.000 0.525 30 T N -1.290 113.262 114.554 -0.004 0.000 2.899 30 T HA 0.625 4.967 4.350 -0.014 0.000 0.295 30 T C 0.022 174.732 174.700 0.016 0.000 1.033 30 T CA -0.079 62.023 62.100 0.004 0.000 1.084 30 T CB 2.608 71.473 68.868 -0.005 0.000 0.979 30 T HN 0.883 nan 8.240 nan 0.000 0.532 31 V N 3.565 123.497 119.914 0.030 0.000 2.540 31 V HA 0.632 4.744 4.120 -0.014 0.000 0.302 31 V C -0.719 175.402 176.094 0.045 0.000 1.035 31 V CA -0.704 61.629 62.300 0.054 0.000 0.873 31 V CB 1.553 33.417 31.823 0.069 0.000 0.992 31 V HN 1.233 nan 8.190 nan 0.000 0.428 32 D N 2.798 123.232 120.400 0.057 0.000 2.825 32 D HA 0.622 5.254 4.640 -0.014 0.000 0.327 32 D C -0.198 176.144 176.300 0.070 0.000 1.277 32 D CA -0.417 53.612 54.000 0.049 0.000 0.950 32 D CB 1.683 42.502 40.800 0.032 0.000 1.438 32 D HN 0.685 nan 8.370 nan 0.000 0.526 33 G N -1.675 107.161 108.800 0.059 0.000 2.420 33 G HA2 0.555 4.507 3.960 -0.014 0.000 0.331 33 G HA3 0.555 4.507 3.960 -0.014 0.000 0.331 33 G C -1.060 173.889 174.900 0.082 0.000 1.168 33 G CA -0.512 44.632 45.100 0.074 0.000 0.936 33 G HN 0.541 nan 8.290 nan 0.000 0.479 34 T N -0.501 114.128 114.554 0.125 0.000 2.894 34 T HA 0.430 4.772 4.350 -0.014 0.000 0.309 34 T C 0.452 175.272 174.700 0.201 0.000 1.208 34 T CA -0.711 61.468 62.100 0.132 0.000 1.016 34 T CB 1.508 70.452 68.868 0.127 0.000 1.192 34 T HN 0.405 nan 8.240 nan 0.000 0.491 35 R N 1.306 121.904 120.500 0.163 0.000 2.393 35 R HA 0.164 4.496 4.340 -0.014 0.000 0.244 35 R C -0.361 176.083 176.300 0.240 0.000 0.920 35 R CA -0.281 55.947 56.100 0.213 0.000 1.076 35 R CB 0.210 30.571 30.300 0.101 0.000 1.119 35 R HN 0.469 nan 8.270 nan 0.000 0.524 36 D N 1.542 122.044 120.400 0.169 0.000 2.402 36 D HA 0.014 4.645 4.640 -0.014 0.000 0.235 36 D C 0.935 177.236 176.300 0.002 0.000 1.226 36 D CA -0.015 54.036 54.000 0.084 0.000 0.918 36 D CB 0.574 41.406 40.800 0.054 0.000 1.043 36 D HN -0.066 nan 8.370 nan 0.000 0.506 37 R N 2.010 122.477 120.500 -0.055 0.000 2.241 37 R HA -0.047 4.284 4.340 -0.014 0.000 0.224 37 R C 0.906 177.074 176.300 -0.220 0.000 1.101 37 R CA 0.705 56.614 56.100 -0.318 0.000 0.995 37 R CB 0.294 30.464 30.300 -0.217 0.000 0.870 37 R HN 0.238 nan 8.270 nan 0.000 0.463 38 S N 0.159 115.795 115.700 -0.107 0.000 2.575 38 S HA -0.010 4.451 4.470 -0.014 0.000 0.215 38 S C -0.059 174.496 174.600 -0.074 0.000 0.966 38 S CA -0.287 57.862 58.200 -0.084 0.000 0.911 38 S CB 0.157 63.328 63.200 -0.049 0.000 0.780 38 S HN 0.273 nan 8.310 nan 0.000 0.514 39 D N 3.114 123.479 120.400 -0.059 0.000 2.401 39 D HA 0.046 4.678 4.640 -0.014 0.000 0.254 39 D C -1.576 174.678 176.300 -0.077 0.000 1.192 39 D CA -1.545 52.442 54.000 -0.021 0.000 0.885 39 D CB 1.321 42.145 40.800 0.040 0.000 1.147 39 D HN 0.094 nan 8.370 nan 0.000 0.478 40 P HA -0.089 nan 4.420 nan 0.000 0.230 40 P C 0.391 177.501 177.300 -0.317 0.000 1.158 40 P CA 0.842 63.793 63.100 -0.249 0.000 0.769 40 P CB 0.058 31.569 31.700 -0.315 0.000 0.807 41 H N -0.071 118.940 119.070 -0.099 0.000 2.556 41 H HA 0.120 4.668 4.556 -0.015 0.000 0.268 41 H C 1.775 177.012 175.328 -0.150 0.000 0.996 41 H CA 0.327 56.301 56.048 -0.124 0.000 1.157 41 H CB -0.584 29.135 29.762 -0.071 0.000 1.355 41 H HN 0.265 nan 8.280 nan 0.000 0.597 42 I N -2.130 118.419 120.570 -0.035 0.000 3.956 42 I HA 0.145 4.307 4.170 -0.014 0.000 0.333 42 I C -0.192 175.914 176.117 -0.018 0.000 1.302 42 I CA -0.163 61.158 61.300 0.036 0.000 1.122 42 I CB 0.225 38.268 38.000 0.071 0.000 1.013 42 I HN -0.022 nan 8.210 nan 0.000 0.405 43 Q N 1.645 121.325 119.800 -0.199 0.000 2.267 43 Q HA 0.506 4.838 4.340 -0.014 0.000 0.255 43 Q C -1.471 174.340 176.000 -0.316 0.000 0.923 43 Q CA -0.225 55.495 55.803 -0.138 0.000 0.925 43 Q CB 1.589 30.247 28.738 -0.133 0.000 1.195 43 Q HN 0.266 nan 8.270 nan 0.000 0.417 44 F N 0.793 120.749 119.950 0.010 0.000 2.546 44 F HA 0.296 4.821 4.527 -0.002 0.000 0.320 44 F C 0.054 175.868 175.800 0.023 0.000 1.076 44 F CA -0.856 57.156 58.000 0.021 0.000 0.928 44 F CB 2.001 41.020 39.000 0.032 0.000 1.189 44 F HN 0.380 nan 8.300 nan 0.000 0.465 45 Q N 3.304 123.227 119.800 0.204 0.000 2.333 45 Q HA 0.570 4.902 4.340 -0.014 0.000 0.265 45 Q C -1.401 174.690 176.000 0.152 0.000 0.989 45 Q CA -0.421 55.468 55.803 0.145 0.000 0.842 45 Q CB 1.142 29.933 28.738 0.087 0.000 1.262 45 Q HN 0.643 nan 8.270 nan 0.000 0.451 46 I N 2.868 123.508 120.570 0.117 0.000 2.321 46 I HA 0.357 4.519 4.170 -0.014 0.000 0.291 46 I C -0.459 175.691 176.117 0.055 0.000 0.998 46 I CA -0.363 60.983 61.300 0.078 0.000 1.227 46 I CB 1.705 39.736 38.000 0.052 0.000 1.368 46 I HN 0.543 nan 8.210 nan 0.000 0.466 47 S N 5.499 121.226 115.700 0.046 0.000 2.549 47 S HA 0.578 5.040 4.470 -0.014 0.000 0.280 47 S C -2.372 172.242 174.600 0.023 0.000 1.109 47 S CA -1.011 57.209 58.200 0.032 0.000 0.905 47 S CB 1.853 65.073 63.200 0.034 0.000 1.081 47 S HN 0.416 nan 8.310 nan 0.000 0.477 48 P HA 0.207 nan 4.420 nan 0.000 0.268 48 P C 0.833 178.141 177.300 0.013 0.000 1.205 48 P CA -0.266 62.840 63.100 0.012 0.000 0.771 48 P CB 0.509 32.214 31.700 0.008 0.000 0.858 49 E N 1.717 121.924 120.200 0.012 0.000 2.118 49 E HA -0.101 4.241 4.350 -0.014 0.000 0.195 49 E C 1.043 177.649 176.600 0.011 0.000 0.992 49 E CA 1.147 57.555 56.400 0.012 0.000 0.804 49 E CB -0.354 29.352 29.700 0.010 0.000 0.741 49 E HN 0.672 nan 8.360 nan 0.000 0.458 50 G N 0.000 108.805 108.800 0.008 0.000 5.446 50 G HA2 0.000 3.952 3.960 -0.014 0.000 0.244 50 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 50 G CA 0.000 45.104 45.100 0.007 0.000 0.502 50 G HN 0.000 nan 8.290 nan 0.000 0.925