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 1tgs_1_I DATA FIRST_RESID 1 DATA SEQUENCE SPQREATcXT SEVSGcPKIY NPVcGTDGIT YSNEcVLcSE NKKRQTPVLI DATA SEQUENCE QKSGPc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.205 63.200 0.007 0.000 0.593 2 P HA 0.620 nan 4.420 nan 0.000 0.338 2 P C -0.718 176.583 177.300 0.000 0.000 1.308 2 P CA -0.351 62.749 63.100 0.000 0.000 0.753 2 P CB 0.285 31.983 31.700 -0.003 0.000 1.579 3 Q N -1.652 118.146 119.800 -0.003 0.000 1.982 3 Q HA 0.010 4.346 4.340 -0.006 0.000 0.265 3 Q C -0.736 175.260 176.000 -0.007 0.000 0.870 3 Q CA -0.014 55.787 55.803 -0.005 0.000 0.483 3 Q CB -0.920 27.817 28.738 -0.002 0.000 0.775 3 Q HN 0.580 nan 8.270 nan 0.000 0.336 4 R N 0.576 121.070 120.500 -0.011 0.000 7.458 4 R HA 0.011 4.347 4.340 -0.006 0.000 0.261 4 R C -1.566 174.720 176.300 -0.023 0.000 0.813 4 R CA -0.211 55.879 56.100 -0.015 0.000 1.859 4 R CB 0.489 30.780 30.300 -0.014 0.000 1.197 4 R HN 0.277 nan 8.270 nan 0.000 0.889 5 E N 2.069 122.254 120.200 -0.025 0.000 2.392 5 E HA 0.394 4.741 4.350 -0.006 0.000 0.259 5 E C -0.134 176.441 176.600 -0.041 0.000 1.108 5 E CA 0.160 56.540 56.400 -0.034 0.000 0.916 5 E CB 0.909 30.591 29.700 -0.030 0.000 0.989 5 E HN 0.543 nan 8.360 nan 0.000 0.432 6 A N 1.947 124.734 122.820 -0.055 0.000 2.404 6 A HA 0.089 4.405 4.320 -0.006 0.000 0.273 6 A C 0.183 177.741 177.584 -0.044 0.000 1.144 6 A CA -0.090 51.912 52.037 -0.058 0.000 0.806 6 A CB 0.365 19.313 19.000 -0.087 0.000 1.080 6 A HN 0.430 nan 8.150 nan 0.000 0.509 7 T N 3.613 118.146 114.554 -0.035 0.000 2.997 7 T HA 0.431 4.778 4.350 -0.006 0.000 0.311 7 T C 0.120 174.804 174.700 -0.027 0.000 1.079 7 T CA -0.295 61.788 62.100 -0.027 0.000 0.982 7 T CB -1.642 67.213 68.868 -0.021 0.000 1.032 7 T HN 0.790 nan 8.240 nan 0.000 0.581 11 S N 0.860 116.555 115.700 -0.008 0.000 2.508 11 S HA 0.366 4.833 4.470 -0.006 0.000 0.284 11 S C 0.950 175.547 174.600 -0.004 0.000 1.192 11 S CA -0.577 57.620 58.200 -0.005 0.000 1.070 11 S CB 1.067 64.264 63.200 -0.004 0.000 1.004 11 S HN 0.478 nan 8.310 nan 0.000 0.493 12 E N 1.919 122.118 120.200 -0.002 0.000 2.489 12 E HA 0.081 4.428 4.350 -0.006 0.000 0.193 12 E C 0.348 176.948 176.600 -0.000 0.000 1.057 12 E CA 0.145 56.544 56.400 -0.002 0.000 0.866 12 E CB 0.470 30.169 29.700 -0.001 0.000 0.916 12 E HN 0.575 nan 8.360 nan 0.000 0.500 13 V N -2.318 117.596 119.914 0.000 0.000 2.881 13 V HA 0.384 4.501 4.120 -0.006 0.000 0.316 13 V C 0.484 176.579 176.094 0.002 0.000 1.070 13 V CA -0.871 61.430 62.300 0.002 0.000 0.976 13 V CB 2.017 33.842 31.823 0.003 0.000 1.038 13 V HN -0.184 nan 8.190 nan 0.000 0.446 14 S N 2.042 117.744 115.700 0.003 0.000 2.849 14 S HA 0.677 5.144 4.470 -0.006 0.000 0.244 14 S C 0.375 174.979 174.600 0.006 0.000 1.297 14 S CA 0.270 58.472 58.200 0.003 0.000 1.241 14 S CB -0.534 62.668 63.200 0.003 0.000 0.958 14 S HN 1.471 nan 8.310 nan 0.000 0.489 15 G N -0.328 108.477 108.800 0.007 0.000 2.623 15 G HA2 0.515 4.471 3.960 -0.006 0.000 0.290 15 G HA3 0.515 4.471 3.960 -0.006 0.000 0.290 15 G C -1.348 173.559 174.900 0.012 0.000 1.437 15 G CA -0.487 44.619 45.100 0.010 0.000 0.798 15 G HN 0.374 nan 8.290 nan 0.000 0.488 16 c N 0.904 119.514 118.600 0.017 0.000 2.493 16 c HA 0.793 5.359 4.570 -0.006 0.000 0.326 16 c C -1.818 172.285 174.090 0.021 0.000 1.200 16 c CA -0.961 55.380 56.329 0.019 0.000 1.739 16 c CB 1.288 43.814 42.510 0.026 0.000 2.300 16 c HN 0.689 nan 8.230 nan 0.000 0.500 17 P HA 0.167 nan 4.420 nan 0.000 0.269 17 P C -0.492 176.828 177.300 0.033 0.000 1.209 17 P CA 0.066 63.180 63.100 0.023 0.000 0.776 17 P CB 0.390 32.101 31.700 0.019 0.000 0.876 18 K N 1.759 122.181 120.400 0.036 0.000 3.041 18 K HA 0.281 4.597 4.320 -0.006 0.000 0.243 18 K C 0.444 177.082 176.600 0.063 0.000 1.167 18 K CA -0.260 56.055 56.287 0.047 0.000 1.235 18 K CB -0.308 32.214 32.500 0.037 0.000 1.205 18 K HN 0.477 nan 8.250 nan 0.000 0.448 19 I N 0.320 120.929 120.570 0.065 0.000 2.440 19 I HA 0.102 4.269 4.170 -0.006 0.000 0.294 19 I C -0.692 175.504 176.117 0.132 0.000 0.995 19 I CA -0.855 60.495 61.300 0.083 0.000 1.306 19 I CB 0.652 38.681 38.000 0.048 0.000 1.407 19 I HN 0.242 nan 8.210 nan 0.000 0.501 20 Y N 7.717 128.025 120.300 0.013 0.000 2.594 20 Y HA 0.301 4.850 4.550 -0.002 0.000 0.342 20 Y C -0.381 175.528 175.900 0.016 0.000 1.010 20 Y CA -0.204 57.905 58.100 0.015 0.000 1.270 20 Y CB 0.244 38.711 38.460 0.010 0.000 1.125 20 Y HN 0.614 nan 8.280 nan 0.000 0.513 21 N N 7.912 126.423 118.700 -0.316 0.000 2.752 21 N HA 0.303 5.039 4.740 -0.006 0.000 0.260 21 N C -2.938 172.380 175.510 -0.320 0.000 1.562 21 N CA -1.933 50.937 53.050 -0.300 0.000 0.788 21 N CB 0.753 39.171 38.487 -0.115 0.000 1.192 21 N HN 0.276 nan 8.380 nan 0.000 0.503 22 P HA 0.032 nan 4.420 nan 0.000 0.269 22 P C -0.741 176.484 177.300 -0.125 0.000 1.215 22 P CA -0.088 62.817 63.100 -0.326 0.000 0.780 22 P CB 1.122 32.604 31.700 -0.363 0.000 0.898 23 V N -0.823 119.082 119.914 -0.015 0.000 2.760 23 V HA 0.403 4.520 4.120 -0.006 0.000 0.309 23 V C -0.698 175.459 176.094 0.105 0.000 1.077 23 V CA -0.991 61.329 62.300 0.034 0.000 0.910 23 V CB 1.454 33.298 31.823 0.035 0.000 1.008 23 V HN 0.722 nan 8.190 nan 0.000 0.424 24 c N 5.062 123.707 118.600 0.075 0.000 2.322 24 c HA 0.740 5.306 4.570 -0.006 0.000 0.343 24 c C 1.336 175.505 174.090 0.131 0.000 1.190 24 c CA 0.456 56.839 56.329 0.091 0.000 1.704 24 c CB -1.074 41.462 42.510 0.044 0.000 2.293 24 c HN 1.465 nan 8.230 nan 0.000 0.523 25 G N 4.660 113.608 108.800 0.248 0.000 2.484 25 G HA2 0.269 4.226 3.960 -0.006 0.000 0.235 25 G HA3 0.269 4.226 3.960 -0.006 0.000 0.235 25 G C 1.071 176.045 174.900 0.123 0.000 1.282 25 G CA 0.501 45.746 45.100 0.241 0.000 0.857 25 G HN 1.025 nan 8.290 nan 0.000 0.571 26 T N -1.146 113.456 114.554 0.080 0.000 2.977 26 T HA -0.152 4.194 4.350 -0.006 0.000 0.271 26 T C 1.568 176.301 174.700 0.054 0.000 1.105 26 T CA 1.500 63.630 62.100 0.051 0.000 1.116 26 T CB -0.109 68.778 68.868 0.030 0.000 0.878 26 T HN 0.590 nan 8.240 nan 0.000 0.509 27 D N 1.251 121.700 120.400 0.081 0.000 2.347 27 D HA 0.151 4.787 4.640 -0.006 0.000 0.215 27 D C 1.744 178.076 176.300 0.053 0.000 0.976 27 D CA 0.785 54.828 54.000 0.073 0.000 0.884 27 D CB -0.893 39.969 40.800 0.104 0.000 0.915 27 D HN 0.619 nan 8.370 nan 0.000 0.526 28 G N -0.136 108.697 108.800 0.055 0.000 2.175 28 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.244 28 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.244 28 G C -0.025 174.867 174.900 -0.012 0.000 0.982 28 G CA 0.102 45.215 45.100 0.022 0.000 0.641 28 G HN 0.320 nan 8.290 nan 0.000 0.527 29 I N 1.984 122.536 120.570 -0.031 0.000 2.396 29 I HA 0.329 4.495 4.170 -0.006 0.000 0.292 29 I C 0.667 176.617 176.117 -0.279 0.000 0.999 29 I CA -0.057 61.118 61.300 -0.208 0.000 1.310 29 I CB 1.136 38.919 38.000 -0.362 0.000 1.404 29 I HN -0.011 nan 8.210 nan 0.000 0.496 30 T N 6.953 121.350 114.554 -0.262 0.000 2.729 30 T HA 0.309 4.656 4.350 -0.006 0.000 0.296 30 T C -0.392 174.118 174.700 -0.317 0.000 0.928 30 T CA -0.061 61.934 62.100 -0.176 0.000 1.045 30 T CB -0.236 68.602 68.868 -0.050 0.000 0.902 30 T HN 0.143 nan 8.240 nan 0.000 0.500 31 Y N 1.827 122.135 120.300 0.013 0.000 2.326 31 Y HA 0.224 4.772 4.550 -0.004 0.000 0.337 31 Y C 1.883 177.787 175.900 0.006 0.000 1.023 31 Y CA -0.765 57.344 58.100 0.014 0.000 1.143 31 Y CB 1.096 39.555 38.460 -0.001 0.000 1.183 31 Y HN 0.760 nan 8.280 nan 0.000 0.485 32 S N 1.300 117.093 115.700 0.155 0.000 2.469 32 S HA -0.116 4.351 4.470 -0.006 0.000 0.238 32 S C 0.177 174.806 174.600 0.050 0.000 0.998 32 S CA 1.176 59.467 58.200 0.152 0.000 0.957 32 S CB -0.692 62.652 63.200 0.239 0.000 0.764 32 S HN 0.879 nan 8.310 nan 0.000 0.514 33 N N -1.047 117.695 118.700 0.071 0.000 3.185 33 N HA 0.212 4.948 4.740 -0.006 0.000 0.238 33 N C -0.080 175.450 175.510 0.032 0.000 1.451 33 N CA -0.558 52.503 53.050 0.019 0.000 0.888 33 N CB 0.519 39.011 38.487 0.009 0.000 1.413 33 N HN -0.032 nan 8.380 nan 0.000 0.511 34 E N -0.515 119.682 120.200 -0.006 0.000 2.204 34 E HA -0.175 4.171 4.350 -0.006 0.000 0.195 34 E C 1.109 177.686 176.600 -0.038 0.000 0.990 34 E CA 1.352 57.733 56.400 -0.031 0.000 0.821 34 E CB -0.063 29.616 29.700 -0.036 0.000 0.750 34 E HN 0.591 nan 8.360 nan 0.000 0.477 35 c N -0.435 118.156 118.600 -0.015 0.000 2.435 35 c HA -0.014 4.553 4.570 -0.006 0.000 0.279 35 c C 2.469 176.556 174.090 -0.005 0.000 1.321 35 c CA 0.593 56.915 56.329 -0.012 0.000 1.752 35 c CB -0.747 41.764 42.510 0.001 0.000 1.959 35 c HN 0.326 nan 8.230 nan 0.000 0.500 36 V N 1.048 120.977 119.914 0.024 0.000 2.453 36 V HA -0.124 3.992 4.120 -0.006 0.000 0.247 36 V C 2.390 178.488 176.094 0.006 0.000 1.048 36 V CA 1.821 64.157 62.300 0.060 0.000 1.049 36 V CB -0.767 31.138 31.823 0.136 0.000 0.672 36 V HN 0.594 nan 8.190 nan 0.000 0.457 37 L N -0.061 121.090 121.223 -0.120 0.000 2.083 37 L HA -0.133 4.204 4.340 -0.006 0.000 0.209 37 L C 2.360 179.065 176.870 -0.274 0.000 1.083 37 L CA 1.892 56.447 54.840 -0.475 0.000 0.752 37 L CB -0.980 40.713 42.059 -0.610 0.000 0.899 37 L HN 0.356 nan 8.230 nan 0.000 0.433 38 c N -0.523 117.986 118.600 -0.152 0.000 2.432 38 c HA -0.143 4.423 4.570 -0.006 0.000 0.277 38 c C 3.125 177.177 174.090 -0.063 0.000 1.249 38 c CA 1.184 57.456 56.329 -0.095 0.000 1.725 38 c CB -1.345 41.127 42.510 -0.062 0.000 2.028 38 c HN 0.792 nan 8.230 nan 0.000 0.477 39 S N 0.861 116.538 115.700 -0.039 0.000 2.402 39 S HA -0.171 4.296 4.470 -0.006 0.000 0.229 39 S C 1.592 176.186 174.600 -0.009 0.000 1.021 39 S CA 1.663 59.854 58.200 -0.015 0.000 0.974 39 S CB -0.453 62.749 63.200 0.004 0.000 0.800 39 S HN 0.591 nan 8.310 nan 0.000 0.484 40 E N 2.062 122.254 120.200 -0.013 0.000 2.106 40 E HA 0.000 4.347 4.350 -0.006 0.000 0.192 40 E C 1.851 178.443 176.600 -0.013 0.000 0.984 40 E CA 1.284 57.692 56.400 0.013 0.000 0.806 40 E CB -0.577 29.157 29.700 0.057 0.000 0.750 40 E HN 0.755 nan 8.360 nan 0.000 0.458 41 N N -0.140 118.524 118.700 -0.060 0.000 2.142 41 N HA -0.169 4.568 4.740 -0.006 0.000 0.186 41 N C 1.490 176.983 175.510 -0.029 0.000 1.023 41 N CA 1.274 54.291 53.050 -0.055 0.000 0.852 41 N CB -0.107 38.331 38.487 -0.082 0.000 0.998 41 N HN 0.171 nan 8.380 nan 0.000 0.424 42 K N 1.775 122.160 120.400 -0.026 0.000 2.442 42 K HA -0.100 4.216 4.320 -0.006 0.000 0.198 42 K C 0.695 177.291 176.600 -0.007 0.000 1.042 42 K CA 1.024 57.301 56.287 -0.016 0.000 0.958 42 K CB -0.051 32.439 32.500 -0.015 0.000 0.766 42 K HN 0.222 nan 8.250 nan 0.000 0.474 43 K N 0.978 121.376 120.400 -0.003 0.000 2.675 43 K HA 0.227 4.544 4.320 -0.006 0.000 0.213 43 K C -0.374 176.229 176.600 0.005 0.000 1.074 43 K CA -0.512 55.777 56.287 0.003 0.000 1.172 43 K CB 0.370 32.875 32.500 0.009 0.000 0.927 43 K HN -0.037 nan 8.250 nan 0.000 0.471 44 R N 1.450 121.950 120.500 0.000 0.000 2.670 44 R HA 0.125 4.461 4.340 -0.006 0.000 0.289 44 R C 0.160 176.458 176.300 -0.002 0.000 0.965 44 R CA -0.560 55.541 56.100 0.002 0.000 0.899 44 R CB 1.609 31.908 30.300 -0.001 0.000 1.173 44 R HN 0.337 nan 8.270 nan 0.000 0.456 45 Q N 0.172 119.972 119.800 0.001 0.000 2.222 45 Q HA 0.093 4.430 4.340 -0.006 0.000 0.206 45 Q C -0.328 175.671 176.000 -0.002 0.000 0.877 45 Q CA 0.068 55.870 55.803 -0.001 0.000 0.958 45 Q CB 0.813 29.552 28.738 0.001 0.000 1.075 45 Q HN 0.372 nan 8.270 nan 0.000 0.483 46 T N 1.411 115.963 114.554 -0.002 0.000 4.096 46 T HA 0.262 4.608 4.350 -0.006 0.000 0.336 46 T C -2.988 171.707 174.700 -0.007 0.000 0.820 46 T CA -1.250 60.848 62.100 -0.003 0.000 0.986 46 T CB 1.238 70.107 68.868 0.001 0.000 1.077 46 T HN 0.012 nan 8.240 nan 0.000 0.466 47 P HA 0.302 nan 4.420 nan 0.000 0.271 47 P C -0.214 177.068 177.300 -0.029 0.000 1.226 47 P CA -0.301 62.781 63.100 -0.030 0.000 0.765 47 P CB 0.691 32.370 31.700 -0.035 0.000 0.835 48 V N 4.931 124.819 119.914 -0.044 0.000 2.530 48 V HA 0.138 4.254 4.120 -0.006 0.000 0.282 48 V C 0.948 177.004 176.094 -0.063 0.000 1.048 48 V CA -0.110 62.168 62.300 -0.036 0.000 0.997 48 V CB 0.351 32.157 31.823 -0.030 0.000 0.987 48 V HN 0.386 nan 8.190 nan 0.000 0.477 49 L N 4.809 126.012 121.223 -0.033 0.000 2.397 49 L HA 0.597 4.933 4.340 -0.006 0.000 0.266 49 L C -0.179 176.677 176.870 -0.023 0.000 1.040 49 L CA -0.885 53.933 54.840 -0.037 0.000 0.800 49 L CB 1.197 43.244 42.059 -0.020 0.000 1.324 49 L HN 0.398 nan 8.230 nan 0.000 0.469 50 I N 0.757 121.314 120.570 -0.021 0.000 2.297 50 I HA 0.078 4.244 4.170 -0.006 0.000 0.291 50 I C 0.874 176.995 176.117 0.007 0.000 1.033 50 I CA 0.055 61.353 61.300 -0.004 0.000 1.253 50 I CB 1.400 39.392 38.000 -0.014 0.000 1.396 50 I HN 0.732 nan 8.210 nan 0.000 0.476 51 Q N 6.851 126.664 119.800 0.021 0.000 2.049 51 Q HA -0.061 4.276 4.340 -0.006 0.000 0.198 51 Q C 0.112 176.119 176.000 0.013 0.000 0.971 51 Q CA 1.304 57.118 55.803 0.019 0.000 0.833 51 Q CB 0.486 29.242 28.738 0.030 0.000 0.896 51 Q HN 0.730 nan 8.270 nan 0.000 0.434 52 K N -1.486 118.924 120.400 0.016 0.000 2.579 52 K HA 0.416 4.733 4.320 -0.006 0.000 0.284 52 K C -1.315 175.289 176.600 0.006 0.000 0.990 52 K CA -0.752 55.540 56.287 0.008 0.000 0.880 52 K CB 1.457 33.961 32.500 0.008 0.000 1.488 52 K HN -0.191 nan 8.250 nan 0.000 0.425 53 S N 0.140 115.837 115.700 -0.004 0.000 2.584 53 S HA 0.712 5.178 4.470 -0.006 0.000 0.273 53 S C 0.129 174.718 174.600 -0.019 0.000 1.311 53 S CA 0.525 58.716 58.200 -0.015 0.000 1.034 53 S CB 0.934 64.122 63.200 -0.020 0.000 0.939 53 S HN 1.102 nan 8.310 nan 0.000 0.513 54 G N 2.668 111.444 108.800 -0.039 0.000 2.746 54 G HA2 -0.092 3.865 3.960 -0.006 0.000 0.685 54 G HA3 -0.092 3.865 3.960 -0.006 0.000 0.685 54 G C -3.457 171.430 174.900 -0.021 0.000 1.350 54 G CA -1.259 43.816 45.100 -0.042 0.000 0.837 54 G HN 0.512 nan 8.290 nan 0.000 0.564 55 P HA 0.410 nan 4.420 nan 0.000 0.272 55 P C 0.928 178.238 177.300 0.016 0.000 1.223 55 P CA -0.421 62.691 63.100 0.019 0.000 0.784 55 P CB 0.486 32.220 31.700 0.056 0.000 0.923 56 c N 0.000 118.608 118.600 0.013 0.000 0.000 56 c HA 0.000 4.567 4.570 -0.006 0.000 0.000 56 c CA 0.000 56.336 56.329 0.011 0.000 0.000 56 c CB 0.000 42.512 42.510 0.004 0.000 0.000 56 c HN 0.000 nan 8.230 nan 0.000 0.000