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 1fd4_1_F DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 I N 1.329 121.901 120.570 0.003 0.000 2.315 2 I HA 0.515 4.685 4.170 0.000 0.000 0.291 2 I C 1.032 177.150 176.117 0.001 0.000 1.006 2 I CA -0.171 61.129 61.300 0.001 0.000 1.265 2 I CB 1.735 39.735 38.000 -0.000 0.000 1.387 2 I HN 0.713 nan 8.210 nan 0.000 0.475 3 G N 4.464 113.264 108.800 -0.001 0.000 4.165 3 G HA2 0.265 4.225 3.960 0.000 0.000 0.287 3 G HA3 0.265 4.225 3.960 0.000 0.000 0.287 3 G C -0.608 174.291 174.900 -0.002 0.000 1.019 3 G CA -0.140 44.960 45.100 -0.000 0.000 0.806 3 G HN 0.731 nan 8.290 nan 0.000 0.447 4 D N -2.063 118.334 120.400 -0.005 0.000 2.655 4 D HA 0.454 5.094 4.640 0.000 0.000 0.229 4 D C -2.011 174.282 176.300 -0.011 0.000 1.229 4 D CA -1.500 52.495 54.000 -0.007 0.000 0.807 4 D CB 2.475 43.272 40.800 -0.007 0.000 1.514 4 D HN -0.138 nan 8.370 nan 0.000 0.444 5 P HA -0.120 nan 4.420 nan 0.000 0.219 5 P C 1.395 178.682 177.300 -0.020 0.000 1.150 5 P CA 0.481 63.568 63.100 -0.021 0.000 0.814 5 P CB 0.224 31.909 31.700 -0.025 0.000 0.787 6 V N 0.483 120.388 119.914 -0.016 0.000 2.358 6 V HA -0.186 3.934 4.120 0.000 0.000 0.246 6 V C 2.613 178.700 176.094 -0.012 0.000 1.047 6 V CA 2.550 64.842 62.300 -0.014 0.000 1.035 6 V CB -1.952 29.864 31.823 -0.011 0.000 0.658 6 V HN 0.167 nan 8.190 nan 0.000 0.452 7 T N -1.152 113.396 114.554 -0.010 0.000 2.746 7 T HA -0.261 4.089 4.350 0.000 0.000 0.267 7 T C 1.980 176.675 174.700 -0.009 0.000 1.039 7 T CA 1.745 63.840 62.100 -0.008 0.000 1.142 7 T CB -0.626 68.239 68.868 -0.006 0.000 0.866 7 T HN 0.614 nan 8.240 nan 0.000 0.444 8 c N 1.129 119.721 118.600 -0.013 0.000 2.413 8 c HA -0.039 4.531 4.570 0.000 0.000 0.277 8 c C 2.609 176.688 174.090 -0.018 0.000 1.228 8 c CA 0.701 57.020 56.329 -0.016 0.000 1.731 8 c CB -1.459 41.037 42.510 -0.022 0.000 2.042 8 c HN 0.552 nan 8.230 nan 0.000 0.468 9 L N 0.581 121.791 121.223 -0.022 0.000 2.109 9 L HA -0.064 4.276 4.340 0.000 0.000 0.207 9 L C 2.621 179.483 176.870 -0.015 0.000 1.086 9 L CA 1.732 56.558 54.840 -0.022 0.000 0.760 9 L CB -0.672 41.371 42.059 -0.027 0.000 0.910 9 L HN 0.305 nan 8.230 nan 0.000 0.437 10 K N 0.679 121.072 120.400 -0.012 0.000 2.147 10 K HA -0.160 4.160 4.320 0.000 0.000 0.205 10 K C 2.095 178.693 176.600 -0.005 0.000 1.049 10 K CA 1.566 57.848 56.287 -0.008 0.000 0.936 10 K CB -0.197 32.299 32.500 -0.007 0.000 0.722 10 K HN 0.294 nan 8.250 nan 0.000 0.446 11 S N -1.118 114.580 115.700 -0.004 0.000 2.607 11 S HA 0.098 4.568 4.470 0.000 0.000 0.224 11 S C 1.298 175.899 174.600 0.002 0.000 0.969 11 S CA 0.468 58.667 58.200 -0.001 0.000 0.927 11 S CB -0.373 62.827 63.200 0.000 0.000 0.772 11 S HN 0.565 nan 8.310 nan 0.000 0.533 12 G N 0.170 108.969 108.800 -0.001 0.000 2.136 12 G HA2 -0.053 3.907 3.960 0.000 0.000 0.242 12 G HA3 -0.053 3.907 3.960 0.000 0.000 0.242 12 G C 0.260 175.162 174.900 0.002 0.000 0.989 12 G CA 0.062 45.163 45.100 0.002 0.000 0.682 12 G HN 1.194 nan 8.290 nan 0.000 0.522 13 A N -0.893 121.923 122.820 -0.007 0.000 2.274 13 A HA 0.906 5.226 4.320 0.000 0.000 0.297 13 A C 0.154 177.712 177.584 -0.045 0.000 1.191 13 A CA -0.434 51.592 52.037 -0.018 0.000 0.889 13 A CB 0.770 19.759 19.000 -0.017 0.000 1.294 13 A HN 0.785 nan 8.150 nan 0.000 0.506 14 I N -0.534 119.987 120.570 -0.082 0.000 2.433 14 I HA 0.280 4.450 4.170 0.000 0.000 0.292 14 I C -0.862 175.193 176.117 -0.103 0.000 1.001 14 I CA -0.293 60.935 61.300 -0.119 0.000 1.119 14 I CB 1.718 39.596 38.000 -0.202 0.000 1.289 14 I HN 0.438 nan 8.210 nan 0.000 0.438 15 c N 5.253 123.782 118.600 -0.118 0.000 2.325 15 c HA 0.372 4.942 4.570 0.000 0.000 0.347 15 c C 0.185 174.165 174.090 -0.183 0.000 1.263 15 c CA -0.349 55.918 56.329 -0.102 0.000 1.806 15 c CB -0.692 41.766 42.510 -0.087 0.000 2.405 15 c HN 0.606 nan 8.230 nan 0.000 0.537 16 H N 4.689 123.661 119.070 -0.164 0.000 2.472 16 H HA 0.235 4.791 4.556 0.000 0.000 0.338 16 H C -1.557 173.695 175.328 -0.126 0.000 1.133 16 H CA -1.076 54.860 56.048 -0.186 0.000 1.216 16 H CB 2.283 31.880 29.762 -0.275 0.000 1.497 16 H HN 0.463 nan 8.280 nan 0.000 0.500 17 P HA -0.043 nan 4.420 nan 0.000 0.227 17 P C 0.845 178.169 177.300 0.041 0.000 1.161 17 P CA 0.662 63.757 63.100 -0.009 0.000 0.788 17 P CB 1.045 32.732 31.700 -0.022 0.000 0.822 18 V N -2.042 117.913 119.914 0.069 0.000 3.165 18 V HA 0.235 4.355 4.120 0.000 0.000 0.231 18 V C 0.520 176.769 176.094 0.259 0.000 1.365 18 V CA 0.489 62.892 62.300 0.171 0.000 1.286 18 V CB 0.103 32.091 31.823 0.276 0.000 1.081 18 V HN 0.036 nan 8.190 nan 0.000 0.477 19 F N -1.686 118.289 119.950 0.042 0.000 2.668 19 F HA 0.713 5.239 4.527 -0.000 0.000 0.309 19 F C -0.853 174.892 175.800 -0.092 0.000 1.117 19 F CA -1.580 56.416 58.000 -0.006 0.000 0.951 19 F CB 0.542 39.538 39.000 -0.006 0.000 1.323 19 F HN -0.208 nan 8.300 nan 0.000 0.451 20 c N 3.605 122.161 118.600 -0.073 0.000 2.566 20 c HA 0.448 5.018 4.570 0.000 0.000 0.393 20 c C -1.907 172.150 174.090 -0.056 0.000 1.309 20 c CA -0.708 55.472 56.329 -0.247 0.000 1.801 20 c CB -0.452 42.029 42.510 -0.049 0.000 2.493 20 c HN 0.531 nan 8.230 nan 0.000 0.575 21 P HA 0.023 nan 4.420 nan 0.000 0.269 21 P C 0.755 178.146 177.300 0.152 0.000 1.211 21 P CA 0.096 63.255 63.100 0.097 0.000 0.781 21 P CB 0.450 32.219 31.700 0.115 0.000 0.877 22 R N 3.168 123.726 120.500 0.098 0.000 2.152 22 R HA -0.135 4.205 4.340 0.000 0.000 0.232 22 R C 1.643 177.913 176.300 -0.051 0.000 1.117 22 R CA 0.984 57.107 56.100 0.039 0.000 0.981 22 R CB -0.701 29.614 30.300 0.026 0.000 0.870 22 R HN 0.414 nan 8.270 nan 0.000 0.451 23 R N 0.582 120.972 120.500 -0.183 0.000 2.357 23 R HA -0.032 4.308 4.340 0.000 0.000 0.202 23 R C -0.545 175.475 176.300 -0.466 0.000 1.047 23 R CA 0.629 56.517 56.100 -0.352 0.000 1.034 23 R CB -0.189 29.822 30.300 -0.481 0.000 0.875 23 R HN 0.311 nan 8.270 nan 0.000 0.473 24 Y N 0.350 120.633 120.300 -0.028 0.000 2.562 24 Y HA 0.477 5.027 4.550 0.000 0.000 0.343 24 Y C -0.016 175.872 175.900 -0.020 0.000 1.025 24 Y CA -1.249 56.834 58.100 -0.029 0.000 1.082 24 Y CB 1.736 40.163 38.460 -0.056 0.000 1.264 24 Y HN -0.292 nan 8.280 nan 0.000 0.478 25 K N 1.248 121.749 120.400 0.169 0.000 2.182 25 K HA 0.245 4.565 4.320 0.000 0.000 0.262 25 K C -0.853 175.794 176.600 0.078 0.000 0.957 25 K CA -0.972 55.371 56.287 0.094 0.000 0.842 25 K CB 1.761 34.298 32.500 0.062 0.000 1.099 25 K HN 0.643 nan 8.250 nan 0.000 0.438 26 Q N 3.744 123.577 119.800 0.055 0.000 2.296 26 Q HA 0.103 4.443 4.340 0.000 0.000 0.262 26 Q C 0.396 176.412 176.000 0.027 0.000 0.981 26 Q CA 0.048 55.872 55.803 0.034 0.000 0.905 26 Q CB 0.448 29.207 28.738 0.036 0.000 1.186 26 Q HN 0.738 nan 8.270 nan 0.000 0.399 27 I N 0.602 121.183 120.570 0.019 0.000 4.154 27 I HA 0.579 4.749 4.170 0.000 0.000 0.334 27 I C 0.481 176.605 176.117 0.011 0.000 1.371 27 I CA -0.034 61.276 61.300 0.016 0.000 1.110 27 I CB 0.777 38.787 38.000 0.016 0.000 1.085 27 I HN 0.638 nan 8.210 nan 0.000 0.398 28 G N 1.285 110.090 108.800 0.009 0.000 2.367 28 G HA2 0.345 4.305 3.960 0.000 0.000 0.272 28 G HA3 0.345 4.305 3.960 0.000 0.000 0.272 28 G C -0.902 174.002 174.900 0.007 0.000 1.271 28 G CA 0.079 45.183 45.100 0.007 0.000 0.893 28 G HN 0.299 nan 8.290 nan 0.000 0.485 29 T N -3.155 111.401 114.554 0.005 0.000 2.926 29 T HA 0.541 4.891 4.350 0.000 0.000 0.289 29 T C -0.104 174.595 174.700 -0.002 0.000 1.054 29 T CA -0.230 61.873 62.100 0.005 0.000 1.015 29 T CB 1.728 70.601 68.868 0.008 0.000 1.167 29 T HN 1.017 nan 8.240 nan 0.000 0.526 30 c N 1.374 119.972 118.600 -0.005 0.000 2.548 30 c HA 0.755 5.325 4.570 0.000 0.000 0.297 30 c C 1.956 176.041 174.090 -0.009 0.000 1.422 30 c CA 0.097 56.419 56.329 -0.012 0.000 1.785 30 c CB -1.579 40.918 42.510 -0.022 0.000 2.593 30 c HN 1.352 nan 8.230 nan 0.000 0.545 31 G N 1.438 110.236 108.800 -0.004 0.000 4.526 31 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 31 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 31 G C 0.155 175.054 174.900 -0.001 0.000 1.428 31 G CA 0.197 45.295 45.100 -0.003 0.000 0.928 31 G HN 0.513 nan 8.290 nan 0.000 0.639 32 L N 4.719 125.940 121.223 -0.004 0.000 2.640 32 L HA 0.430 4.770 4.340 0.000 0.000 0.280 32 L C -1.626 175.247 176.870 0.004 0.000 1.229 32 L CA -0.593 54.247 54.840 -0.001 0.000 0.919 32 L CB -0.075 41.981 42.059 -0.005 0.000 1.168 32 L HN 0.253 nan 8.230 nan 0.000 0.496 33 P HA 0.126 nan 4.420 nan 0.000 0.262 33 P C 0.690 178.001 177.300 0.018 0.000 1.182 33 P CA 1.205 64.312 63.100 0.012 0.000 0.761 33 P CB 0.538 32.244 31.700 0.011 0.000 0.795 34 G N 1.735 110.549 108.800 0.023 0.000 2.267 34 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 34 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 34 G C 0.409 175.334 174.900 0.040 0.000 0.998 34 G CA 0.421 45.543 45.100 0.036 0.000 0.620 34 G HN 0.816 nan 8.290 nan 0.000 0.529 35 T N -0.427 114.142 114.554 0.025 0.000 2.913 35 T HA 0.624 4.974 4.350 0.000 0.000 0.297 35 T C -0.166 174.547 174.700 0.021 0.000 1.029 35 T CA -0.032 62.080 62.100 0.019 0.000 1.104 35 T CB 2.046 70.914 68.868 0.000 0.000 0.964 35 T HN 0.230 nan 8.240 nan 0.000 0.532 36 K N 1.250 121.664 120.400 0.023 0.000 2.316 36 K HA 0.466 4.786 4.320 0.000 0.000 0.251 36 K C -0.827 175.772 176.600 -0.001 0.000 0.934 36 K CA -0.783 55.514 56.287 0.017 0.000 0.802 36 K CB 1.801 34.315 32.500 0.023 0.000 1.171 36 K HN 0.809 nan 8.250 nan 0.000 0.426 37 c N 3.068 121.662 118.600 -0.009 0.000 2.325 37 c HA 0.558 5.128 4.570 0.000 0.000 0.347 37 c C -0.097 173.972 174.090 -0.033 0.000 1.263 37 c CA -0.239 56.076 56.329 -0.023 0.000 1.806 37 c CB -1.281 41.220 42.510 -0.015 0.000 2.405 37 c HN 0.743 nan 8.230 nan 0.000 0.537 38 c N 5.519 124.074 118.600 -0.075 0.000 2.507 38 c HA 0.796 5.366 4.570 0.000 0.000 0.319 38 c C -0.382 173.654 174.090 -0.090 0.000 1.208 38 c CA -0.737 55.522 56.329 -0.118 0.000 1.619 38 c CB 0.965 43.271 42.510 -0.339 0.000 2.230 38 c HN 0.956 nan 8.230 nan 0.000 0.492 39 K N 1.453 121.890 120.400 0.062 0.000 2.523 39 K HA 0.384 4.704 4.320 0.000 0.000 0.257 39 K C -1.118 175.638 176.600 0.260 0.000 0.932 39 K CA -0.543 55.830 56.287 0.144 0.000 0.812 39 K CB 1.272 33.814 32.500 0.070 0.000 1.326 39 K HN 0.680 nan 8.250 nan 0.000 0.433 40 K N 3.374 123.943 120.400 0.283 0.000 2.350 40 K HA 0.184 4.504 4.320 0.000 0.000 0.279 40 K C -2.208 174.435 176.600 0.072 0.000 1.027 40 K CA -1.462 54.904 56.287 0.132 0.000 0.969 40 K CB 0.399 32.932 32.500 0.056 0.000 0.954 40 K HN 0.373 nan 8.250 nan 0.000 0.474 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.116 63.100 0.027 0.000 0.000 41 P CB 0.000 31.709 31.700 0.016 0.000 0.000