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 1iju_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.026 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.845 40.800 0.075 0.000 0.688 2 H N -0.341 118.712 119.070 -0.029 0.000 2.352 2 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 2 H C 1.065 176.413 175.328 0.033 0.000 1.097 2 H CA 1.869 57.889 56.048 -0.045 0.000 1.311 2 H CB 0.017 29.822 29.762 0.072 0.000 1.377 2 H HN 0.515 nan 8.280 nan 0.000 0.504 3 Y N 1.825 122.090 120.300 -0.058 0.000 2.145 3 Y HA -0.203 4.348 4.550 0.002 0.000 0.286 3 Y C 2.462 178.279 175.900 -0.138 0.000 1.145 3 Y CA 1.982 60.015 58.100 -0.112 0.000 1.148 3 Y CB -0.296 38.166 38.460 0.003 0.000 0.981 3 Y HN 0.228 nan 8.280 nan 0.000 0.507 4 N N -0.642 118.105 118.700 0.078 0.000 2.270 4 N HA -0.206 4.535 4.740 0.001 0.000 0.181 4 N C 2.064 177.506 175.510 -0.114 0.000 1.016 4 N CA 1.186 54.236 53.050 0.000 0.000 0.870 4 N CB -0.805 37.716 38.487 0.057 0.000 0.979 4 N HN 0.455 nan 8.380 nan 0.000 0.431 5 c N 0.773 119.289 118.600 -0.141 0.000 2.413 5 c HA -0.072 4.499 4.570 0.001 0.000 0.278 5 c C 2.781 176.744 174.090 -0.210 0.000 1.224 5 c CA 0.724 56.953 56.329 -0.166 0.000 1.732 5 c CB -0.956 41.443 42.510 -0.185 0.000 2.050 5 c HN 0.188 nan 8.230 nan 0.000 0.463 6 V N 0.922 120.642 119.914 -0.323 0.000 2.427 6 V HA -0.146 3.975 4.120 0.001 0.000 0.248 6 V C 2.672 178.600 176.094 -0.277 0.000 1.051 6 V CA 2.371 64.486 62.300 -0.308 0.000 1.048 6 V CB -0.884 30.683 31.823 -0.427 0.000 0.666 6 V HN 0.646 nan 8.190 nan 0.000 0.456 7 S N 0.232 115.718 115.700 -0.356 0.000 2.359 7 S HA -0.216 4.254 4.470 0.001 0.000 0.224 7 S C 2.196 176.694 174.600 -0.169 0.000 1.035 7 S CA 1.828 59.846 58.200 -0.304 0.000 1.018 7 S CB -0.387 62.579 63.200 -0.389 0.000 0.876 7 S HN 0.598 nan 8.310 nan 0.000 0.448 8 S N -0.105 115.512 115.700 -0.138 0.000 2.440 8 S HA 0.089 4.559 4.470 0.001 0.000 0.238 8 S C 1.560 176.112 174.600 -0.079 0.000 1.010 8 S CA 0.968 59.115 58.200 -0.088 0.000 0.972 8 S CB -0.330 62.824 63.200 -0.076 0.000 0.774 8 S HN 0.846 nan 8.310 nan 0.000 0.501 9 G N 0.360 109.103 108.800 -0.095 0.000 2.138 9 G HA2 -0.075 3.886 3.960 0.001 0.000 0.193 9 G HA3 -0.075 3.886 3.960 0.001 0.000 0.193 9 G C 0.148 175.007 174.900 -0.067 0.000 0.998 9 G CA -0.263 44.792 45.100 -0.075 0.000 0.668 9 G HN 0.815 nan 8.290 nan 0.000 0.516 10 G N -1.280 107.468 108.800 -0.086 0.000 2.557 10 G HA2 0.641 4.602 3.960 0.001 0.000 0.302 10 G HA3 0.641 4.602 3.960 0.001 0.000 0.302 10 G C -0.408 174.443 174.900 -0.082 0.000 1.311 10 G CA -0.321 44.733 45.100 -0.077 0.000 1.030 10 G HN 0.396 nan 8.290 nan 0.000 0.509 11 Q N -1.302 118.458 119.800 -0.068 0.000 2.337 11 Q HA 0.369 4.710 4.340 0.001 0.000 0.270 11 Q C -1.236 174.717 176.000 -0.079 0.000 1.043 11 Q CA -0.633 55.139 55.803 -0.051 0.000 0.794 11 Q CB 2.062 30.790 28.738 -0.017 0.000 1.281 11 Q HN 0.542 nan 8.270 nan 0.000 0.446 12 c N 4.769 123.318 118.600 -0.085 0.000 2.394 12 c HA 0.564 5.134 4.570 0.001 0.000 0.362 12 c C -0.163 173.860 174.090 -0.112 0.000 1.268 12 c CA -0.440 55.764 56.329 -0.209 0.000 1.828 12 c CB -1.104 41.133 42.510 -0.454 0.000 2.442 12 c HN 0.608 nan 8.230 nan 0.000 0.549 13 L N 2.602 123.737 121.223 -0.147 0.000 2.422 13 L HA 0.347 4.688 4.340 0.001 0.000 0.264 13 L C -0.261 176.552 176.870 -0.094 0.000 0.984 13 L CA -0.578 54.237 54.840 -0.041 0.000 0.819 13 L CB 1.667 43.734 42.059 0.013 0.000 1.330 13 L HN 0.621 nan 8.230 nan 0.000 0.410 14 Y N -0.130 120.216 120.300 0.077 0.000 2.397 14 Y HA -0.035 4.516 4.550 0.002 0.000 0.292 14 Y C 1.922 177.844 175.900 0.037 0.000 1.115 14 Y CA 0.464 58.603 58.100 0.066 0.000 1.208 14 Y CB 0.374 38.882 38.460 0.079 0.000 1.046 14 Y HN 0.678 nan 8.280 nan 0.000 0.552 15 S N 0.839 116.653 115.700 0.189 0.000 2.626 15 S HA 0.522 4.993 4.470 0.001 0.000 0.257 15 S C 0.450 175.086 174.600 0.059 0.000 1.288 15 S CA -0.670 57.593 58.200 0.105 0.000 0.980 15 S CB 0.674 63.925 63.200 0.086 0.000 0.975 15 S HN 0.256 nan 8.310 nan 0.000 0.577 16 A N -0.345 122.496 122.820 0.035 0.000 2.425 16 A HA 0.377 4.697 4.320 0.001 0.000 0.242 16 A C 0.571 178.158 177.584 0.005 0.000 1.077 16 A CA -0.565 51.480 52.037 0.013 0.000 0.781 16 A CB -0.684 18.316 19.000 0.001 0.000 1.020 16 A HN 0.936 nan 8.150 nan 0.000 0.494 17 c N 3.700 122.295 118.600 -0.008 0.000 2.642 17 c HA 0.325 4.896 4.570 0.001 0.000 0.420 17 c C -1.163 172.915 174.090 -0.019 0.000 1.349 17 c CA -0.441 55.880 56.329 -0.013 0.000 1.821 17 c CB -0.645 41.853 42.510 -0.019 0.000 2.637 17 c HN 0.744 nan 8.230 nan 0.000 0.605 18 P HA 0.141 nan 4.420 nan 0.000 0.272 18 P C -0.027 177.237 177.300 -0.061 0.000 1.240 18 P CA -0.337 62.749 63.100 -0.023 0.000 0.791 18 P CB 0.547 32.252 31.700 0.008 0.000 0.978 19 I N 1.289 121.780 120.570 -0.133 0.000 2.845 19 I HA -0.147 4.024 4.170 0.001 0.000 0.296 19 I C 0.269 176.228 176.117 -0.264 0.000 1.216 19 I CA 0.462 61.548 61.300 -0.357 0.000 1.438 19 I CB -0.742 36.925 38.000 -0.554 0.000 1.342 19 I HN 0.462 nan 8.210 nan 0.000 0.577 20 F N 2.307 122.255 119.950 -0.003 0.000 2.795 20 F HA -0.243 4.284 4.527 0.000 0.000 0.297 20 F C 0.506 176.301 175.800 -0.008 0.000 0.699 20 F CA 0.576 58.572 58.000 -0.006 0.000 1.384 20 F CB -2.208 36.789 39.000 -0.005 0.000 1.672 20 F HN 0.674 nan 8.300 nan 0.000 0.345 21 T N -1.933 112.665 114.554 0.073 0.000 2.883 21 T HA 0.789 5.139 4.350 0.001 0.000 0.296 21 T C -0.838 173.866 174.700 0.007 0.000 1.117 21 T CA -0.710 61.416 62.100 0.044 0.000 1.006 21 T CB 3.614 72.500 68.868 0.030 0.000 1.191 21 T HN 0.345 nan 8.240 nan 0.000 0.508 22 K N 0.898 121.299 120.400 0.002 0.000 2.522 22 K HA 0.516 4.836 4.320 0.001 0.000 0.275 22 K C -1.038 175.552 176.600 -0.017 0.000 1.006 22 K CA -1.071 55.209 56.287 -0.011 0.000 0.890 22 K CB 2.070 34.565 32.500 -0.008 0.000 1.475 22 K HN 0.800 nan 8.250 nan 0.000 0.441 23 I N 1.262 121.819 120.570 -0.021 0.000 2.533 23 I HA 0.001 4.171 4.170 0.001 0.000 0.284 23 I C -0.794 175.306 176.117 -0.027 0.000 1.109 23 I CA 0.272 61.555 61.300 -0.028 0.000 1.412 23 I CB 0.205 38.189 38.000 -0.026 0.000 1.396 23 I HN 0.598 nan 8.210 nan 0.000 0.543 24 Q N 6.341 126.120 119.800 -0.035 0.000 3.484 24 Q HA 0.449 4.790 4.340 0.001 0.000 0.255 24 Q C -0.300 175.674 176.000 -0.043 0.000 0.909 24 Q CA -0.358 55.425 55.803 -0.033 0.000 0.774 24 Q CB 1.408 30.128 28.738 -0.031 0.000 1.431 24 Q HN 1.034 nan 8.270 nan 0.000 0.423 25 G N 0.553 109.328 108.800 -0.042 0.000 2.498 25 G HA2 -0.094 3.867 3.960 0.001 0.000 0.651 25 G HA3 -0.094 3.867 3.960 0.001 0.000 0.651 25 G C -0.436 174.424 174.900 -0.067 0.000 1.284 25 G CA -0.435 44.636 45.100 -0.048 0.000 0.950 25 G HN 0.443 nan 8.290 nan 0.000 0.511 26 T N -3.079 111.431 114.554 -0.074 0.000 2.887 26 T HA 0.805 5.155 4.350 0.001 0.000 0.292 26 T C -0.155 174.457 174.700 -0.148 0.000 1.087 26 T CA -0.039 61.998 62.100 -0.105 0.000 1.009 26 T CB 1.927 70.755 68.868 -0.067 0.000 1.203 26 T HN 1.718 nan 8.240 nan 0.000 0.518 27 c N 0.066 118.521 118.600 -0.241 0.000 3.080 27 c HA 0.710 5.280 4.570 0.001 0.000 0.307 27 c C -1.035 172.910 174.090 -0.240 0.000 1.311 27 c CA -0.812 55.297 56.329 -0.366 0.000 1.533 27 c CB -0.132 41.853 42.510 -0.874 0.000 1.970 27 c HN 1.112 nan 8.230 nan 0.000 0.467 28 Y N 0.912 121.204 120.300 -0.013 0.000 3.059 28 Y HA -0.205 4.345 4.550 0.000 0.000 0.171 28 Y C 0.898 176.807 175.900 0.015 0.000 1.717 28 Y CA -0.082 58.011 58.100 -0.012 0.000 1.069 28 Y CB -0.960 37.466 38.460 -0.057 0.000 1.470 28 Y HN 0.903 nan 8.280 nan 0.000 0.414 29 R N -1.269 119.325 120.500 0.156 0.000 3.516 29 R HA -0.244 4.096 4.340 0.001 0.000 0.271 29 R C 1.132 177.478 176.300 0.077 0.000 1.098 29 R CA 1.593 57.752 56.100 0.099 0.000 0.732 29 R CB -2.121 28.236 30.300 0.096 0.000 1.152 29 R HN 1.650 nan 8.270 nan 0.000 0.455 30 G N -1.017 107.814 108.800 0.051 0.000 2.179 30 G HA2 -0.378 3.583 3.960 0.001 0.000 0.260 30 G HA3 -0.378 3.583 3.960 0.001 0.000 0.260 30 G C 0.853 175.774 174.900 0.035 0.000 0.977 30 G CA 0.628 45.744 45.100 0.027 0.000 0.641 30 G HN 0.312 nan 8.290 nan 0.000 0.533 31 K N 0.203 120.649 120.400 0.076 0.000 2.379 31 K HA 0.622 4.943 4.320 0.001 0.000 0.194 31 K C 1.186 177.821 176.600 0.059 0.000 1.031 31 K CA 1.045 57.411 56.287 0.132 0.000 1.037 31 K CB 0.399 33.056 32.500 0.262 0.000 0.824 31 K HN 0.962 nan 8.250 nan 0.000 0.516 32 A N 0.900 123.634 122.820 -0.143 0.000 2.387 32 A HA 0.625 4.946 4.320 0.001 0.000 0.303 32 A C -0.841 176.596 177.584 -0.245 0.000 1.145 32 A CA -0.689 51.130 52.037 -0.364 0.000 0.801 32 A CB 1.310 19.824 19.000 -0.810 0.000 1.342 32 A HN 0.017 nan 8.150 nan 0.000 0.440 33 K N -0.325 119.948 120.400 -0.212 0.000 2.110 33 K HA 0.464 4.785 4.320 0.001 0.000 0.263 33 K C -0.859 175.639 176.600 -0.171 0.000 0.975 33 K CA -0.374 55.828 56.287 -0.141 0.000 0.895 33 K CB 1.695 34.148 32.500 -0.078 0.000 1.060 33 K HN 0.577 nan 8.250 nan 0.000 0.448 34 c N 3.391 121.911 118.600 -0.134 0.000 2.246 34 c HA 0.392 4.963 4.570 0.001 0.000 0.329 34 c C -0.131 173.910 174.090 -0.081 0.000 1.221 34 c CA -0.541 55.713 56.329 -0.124 0.000 1.697 34 c CB -1.281 41.160 42.510 -0.115 0.000 2.312 34 c HN 0.763 nan 8.230 nan 0.000 0.509 35 c N 6.688 125.247 118.600 -0.070 0.000 2.303 35 c HA 0.705 5.276 4.570 0.001 0.000 0.326 35 c C 0.199 174.269 174.090 -0.032 0.000 1.285 35 c CA -0.404 55.900 56.329 -0.041 0.000 1.675 35 c CB -0.072 42.421 42.510 -0.029 0.000 2.289 35 c HN 0.989 nan 8.230 nan 0.000 0.512 36 K N 0.000 120.387 120.400 -0.021 0.000 2.780 36 K HA 0.000 4.320 4.320 0.001 0.000 0.191 36 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 36 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543