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 2qbe_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.007 0.000 0.946 3 G CA 0.000 45.104 45.100 0.006 0.000 0.502 4 I N -1.195 119.379 120.570 0.007 0.000 3.419 4 I HA -0.223 3.947 4.170 0.000 0.000 0.221 4 I C -0.155 175.968 176.117 0.009 0.000 0.504 4 I CA 1.534 62.838 61.300 0.008 0.000 1.341 4 I CB -0.862 37.142 38.000 0.007 0.000 1.099 4 I HN 0.226 nan 8.210 nan 0.000 0.328 5 R N 2.694 123.200 120.500 0.010 0.000 2.369 5 R HA 0.466 4.806 4.340 0.000 0.000 0.310 5 R C 0.083 176.392 176.300 0.014 0.000 1.141 5 R CA -0.465 55.642 56.100 0.012 0.000 1.116 5 R CB 0.750 31.056 30.300 0.011 0.000 1.135 5 R HN 0.459 nan 8.270 nan 0.000 0.529 6 E N 1.665 121.874 120.200 0.016 0.000 2.408 6 E HA 0.087 4.437 4.350 0.000 0.000 0.259 6 E C -0.114 176.500 176.600 0.024 0.000 1.110 6 E CA 0.210 56.621 56.400 0.019 0.000 0.929 6 E CB 0.846 30.558 29.700 0.019 0.000 0.971 6 E HN 0.077 nan 8.360 nan 0.000 0.438 7 K N 1.632 122.049 120.400 0.029 0.000 2.174 7 K HA 0.334 4.654 4.320 0.000 0.000 0.275 7 K C -0.350 176.280 176.600 0.049 0.000 1.015 7 K CA -0.556 55.754 56.287 0.038 0.000 0.933 7 K CB 0.839 33.363 32.500 0.041 0.000 1.025 7 K HN 0.305 nan 8.250 nan 0.000 0.463 8 I N 2.847 123.453 120.570 0.061 0.000 2.693 8 I HA 0.256 4.426 4.170 0.000 0.000 0.303 8 I C -0.210 175.978 176.117 0.119 0.000 1.025 8 I CA -0.941 60.405 61.300 0.076 0.000 1.086 8 I CB 1.795 39.835 38.000 0.067 0.000 1.268 8 I HN 0.571 nan 8.210 nan 0.000 0.440 9 K N 5.098 125.584 120.400 0.143 0.000 2.575 9 K HA 0.348 4.668 4.320 0.000 0.000 0.236 9 K C -1.442 175.314 176.600 0.260 0.000 0.976 9 K CA -0.730 55.703 56.287 0.244 0.000 0.985 9 K CB 1.021 33.647 32.500 0.210 0.000 1.198 9 K HN 0.240 nan 8.250 nan 0.000 0.464 10 L N 3.217 124.614 121.223 0.291 0.000 2.485 10 L HA 0.107 4.447 4.340 0.000 0.000 0.279 10 L C 0.001 177.194 176.870 0.540 0.000 1.124 10 L CA -0.045 54.996 54.840 0.335 0.000 0.888 10 L CB 0.544 42.759 42.059 0.261 0.000 1.217 10 L HN 0.332 nan 8.230 nan 0.000 0.464 11 V N 1.915 122.087 119.914 0.430 0.000 2.743 11 V HA 0.429 4.549 4.120 0.000 0.000 0.301 11 V C 0.633 176.891 176.094 0.274 0.000 1.057 11 V CA -0.777 61.757 62.300 0.390 0.000 1.006 11 V CB 1.641 33.555 31.823 0.151 0.000 1.024 11 V HN 0.799 nan 8.190 nan 0.000 0.473 12 S N 1.717 117.433 115.700 0.028 0.000 2.565 12 S HA 0.129 4.599 4.470 0.000 0.000 0.276 12 S C 1.344 175.784 174.600 -0.265 0.000 1.326 12 S CA 0.007 57.874 58.200 -0.554 0.000 1.045 12 S CB 1.161 64.093 63.200 -0.445 0.000 0.918 12 S HN 0.984 nan 8.310 nan 0.000 0.505 13 S N 3.748 119.270 115.700 -0.296 0.000 2.453 13 S HA 0.182 4.652 4.470 0.000 0.000 0.231 13 S C 0.962 175.489 174.600 -0.122 0.000 1.005 13 S CA 0.241 58.352 58.200 -0.148 0.000 0.949 13 S CB -0.638 62.490 63.200 -0.120 0.000 0.774 13 S HN 1.025 nan 8.310 nan 0.000 0.510 14 A N 1.271 123.996 122.820 -0.158 0.000 2.366 14 A HA 0.632 4.952 4.320 0.000 0.000 0.249 14 A C 1.617 179.157 177.584 -0.073 0.000 1.084 14 A CA -0.085 51.886 52.037 -0.109 0.000 0.794 14 A CB -0.330 18.594 19.000 -0.128 0.000 1.034 14 A HN 0.336 nan 8.150 nan 0.000 0.491 15 G N 0.110 108.880 108.800 -0.050 0.000 2.501 15 G HA2 -0.027 3.933 3.960 0.000 0.000 0.220 15 G HA3 -0.027 3.933 3.960 0.000 0.000 0.220 15 G C 0.956 175.845 174.900 -0.018 0.000 1.114 15 G CA 1.308 46.389 45.100 -0.032 0.000 0.757 15 G HN 1.310 nan 8.290 nan 0.000 0.559 16 T N -1.531 113.012 114.554 -0.018 0.000 2.908 16 T HA 0.376 4.726 4.350 0.000 0.000 0.301 16 T C 1.446 176.182 174.700 0.059 0.000 1.019 16 T CA 0.160 62.271 62.100 0.018 0.000 1.152 16 T CB 1.697 70.573 68.868 0.014 0.000 0.966 16 T HN 0.110 nan 8.240 nan 0.000 0.540 17 G N 1.510 110.355 108.800 0.075 0.000 3.061 17 G HA2 -0.015 3.945 3.960 0.000 0.000 0.208 17 G HA3 -0.015 3.945 3.960 0.000 0.000 0.208 17 G C 0.649 175.675 174.900 0.209 0.000 1.175 17 G CA -0.254 44.896 45.100 0.083 0.000 0.812 17 G HN 0.991 nan 8.290 nan 0.000 0.523 18 H N 0.453 119.621 119.070 0.163 0.000 2.771 18 H HA 0.375 4.931 4.556 0.000 0.000 0.364 18 H C -0.450 175.153 175.328 0.458 0.000 1.133 18 H CA 0.274 56.469 56.048 0.244 0.000 1.423 18 H CB 0.519 30.348 29.762 0.112 0.000 1.425 18 H HN 0.140 nan 8.280 nan 0.000 0.606 19 F N 2.020 121.810 119.950 -0.267 0.000 2.719 19 F HA 0.397 4.924 4.527 0.000 0.000 0.309 19 F C -2.376 173.227 175.800 -0.329 0.000 1.138 19 F CA -1.364 56.653 58.000 0.027 0.000 0.943 19 F CB 0.338 39.363 39.000 0.042 0.000 1.304 19 F HN 0.291 nan 8.300 nan 0.000 0.445 20 Y N -0.059 120.157 120.300 -0.140 0.000 2.534 20 Y HA 0.705 5.255 4.550 0.000 0.000 0.329 20 Y C 0.299 176.120 175.900 -0.132 0.000 1.154 20 Y CA -0.723 57.212 58.100 -0.276 0.000 1.192 20 Y CB 2.163 40.453 38.460 -0.283 0.000 1.275 20 Y HN 0.891 nan 8.280 nan 0.000 0.491 21 T N 0.472 115.047 114.554 0.035 0.000 2.893 21 T HA 0.637 4.987 4.350 0.000 0.000 0.293 21 T C -0.834 173.897 174.700 0.051 0.000 1.027 21 T CA -0.190 61.942 62.100 0.053 0.000 0.988 21 T CB 1.269 70.136 68.868 -0.001 0.000 1.043 21 T HN 0.826 nan 8.240 nan 0.000 0.461 22 T N 1.377 115.964 114.554 0.055 0.000 2.658 22 T HA 0.676 5.026 4.350 0.000 0.000 0.306 22 T C -1.135 173.587 174.700 0.036 0.000 1.544 22 T CA 0.006 62.127 62.100 0.035 0.000 0.991 22 T CB 1.058 69.941 68.868 0.024 0.000 1.774 22 T HN 0.960 nan 8.240 nan 0.000 0.479 23 T N 0.071 114.640 114.554 0.026 0.000 2.942 23 T HA 0.843 5.193 4.350 0.000 0.000 0.289 23 T C -0.818 173.895 174.700 0.022 0.000 1.044 23 T CA -0.790 61.325 62.100 0.024 0.000 1.023 23 T CB 1.987 70.866 68.868 0.018 0.000 1.123 23 T HN 0.817 nan 8.240 nan 0.000 0.512 24 K N 0.221 120.634 120.400 0.021 0.000 2.536 24 K HA 0.454 4.774 4.320 0.000 0.000 0.269 24 K C -1.514 175.096 176.600 0.016 0.000 0.965 24 K CA -0.771 55.528 56.287 0.019 0.000 0.860 24 K CB 1.854 34.368 32.500 0.024 0.000 1.423 24 K HN 0.631 nan 8.250 nan 0.000 0.438 25 N N 2.090 120.799 118.700 0.014 0.000 3.194 25 N HA 0.112 4.852 4.740 0.000 0.000 0.271 25 N C 0.111 175.628 175.510 0.012 0.000 1.308 25 N CA -0.166 52.891 53.050 0.012 0.000 1.042 25 N CB 0.826 39.319 38.487 0.010 0.000 1.310 25 N HN 0.559 nan 8.380 nan 0.000 0.502 26 K N 0.898 121.306 120.400 0.013 0.000 2.362 26 K HA -0.048 4.272 4.320 0.000 0.000 0.202 26 K C 1.248 177.854 176.600 0.011 0.000 1.045 26 K CA 1.260 57.554 56.287 0.013 0.000 0.936 26 K CB 0.100 32.608 32.500 0.014 0.000 0.747 26 K HN 0.346 nan 8.250 nan 0.000 0.467 27 R N -0.663 119.843 120.500 0.009 0.000 2.293 27 R HA -0.047 4.293 4.340 0.000 0.000 0.219 27 R C 1.376 177.681 176.300 0.007 0.000 1.091 27 R CA 1.638 57.743 56.100 0.008 0.000 1.004 27 R CB -0.260 30.044 30.300 0.007 0.000 0.865 27 R HN 0.572 nan 8.270 nan 0.000 0.469 28 T N -3.929 110.629 114.554 0.008 0.000 3.073 28 T HA 0.169 4.519 4.350 0.000 0.000 0.264 28 T C 0.452 175.157 174.700 0.008 0.000 0.893 28 T CA -0.491 61.614 62.100 0.007 0.000 0.863 28 T CB 0.492 69.364 68.868 0.007 0.000 1.247 28 T HN -0.155 nan 8.240 nan 0.000 0.546 29 K N 2.171 122.577 120.400 0.010 0.000 2.800 29 K HA 0.379 4.699 4.320 0.000 0.000 0.185 29 K C -2.602 174.006 176.600 0.013 0.000 1.082 29 K CA -2.038 54.256 56.287 0.011 0.000 0.978 29 K CB 1.391 33.898 32.500 0.012 0.000 1.364 29 K HN 0.156 nan 8.250 nan 0.000 0.592 30 P HA -0.169 nan 4.420 nan 0.000 0.222 30 P C 0.005 177.314 177.300 0.014 0.000 1.147 30 P CA 1.008 64.115 63.100 0.012 0.000 0.790 30 P CB 0.178 31.884 31.700 0.010 0.000 0.780 31 E N 1.264 121.472 120.200 0.014 0.000 2.415 31 E HA -0.033 4.317 4.350 0.000 0.000 0.260 31 E C -0.164 176.448 176.600 0.021 0.000 1.016 31 E CA 0.210 56.620 56.400 0.016 0.000 0.924 31 E CB 0.183 29.892 29.700 0.015 0.000 0.961 31 E HN 0.089 nan 8.360 nan 0.000 0.459 32 K N 3.201 123.614 120.400 0.022 0.000 2.430 32 K HA 0.025 4.345 4.320 0.000 0.000 0.280 32 K C 0.248 176.868 176.600 0.034 0.000 1.063 32 K CA -0.255 56.049 56.287 0.029 0.000 1.071 32 K CB 0.086 32.603 32.500 0.029 0.000 0.899 32 K HN 0.512 nan 8.250 nan 0.000 0.473 33 L N 3.321 124.567 121.223 0.039 0.000 2.426 33 L HA 0.101 4.441 4.340 0.000 0.000 0.271 33 L C -0.258 176.647 176.870 0.059 0.000 1.169 33 L CA 0.729 55.594 54.840 0.043 0.000 0.836 33 L CB 0.461 42.543 42.059 0.039 0.000 1.112 33 L HN 0.595 nan 8.230 nan 0.000 0.465 34 E N 5.298 125.532 120.200 0.057 0.000 2.366 34 E HA 0.462 4.812 4.350 0.000 0.000 0.278 34 E C -0.310 176.329 176.600 0.064 0.000 0.923 34 E CA -0.359 56.087 56.400 0.075 0.000 0.761 34 E CB 1.879 31.617 29.700 0.064 0.000 1.231 34 E HN 0.729 nan 8.360 nan 0.000 0.443 35 L N -1.813 119.459 121.223 0.083 0.000 4.462 35 L HA 0.434 4.774 4.340 0.000 0.000 0.441 35 L C -0.850 176.072 176.870 0.087 0.000 1.051 35 L CA -0.692 54.184 54.840 0.061 0.000 1.640 35 L CB 0.132 42.206 42.059 0.025 0.000 1.727 35 L HN 0.472 nan 8.230 nan 0.000 0.627 36 K N 1.906 122.395 120.400 0.149 0.000 6.900 36 K HA -0.052 4.268 4.320 0.000 0.000 0.714 36 K C -1.028 175.698 176.600 0.210 0.000 2.527 36 K CA 1.103 57.515 56.287 0.209 0.000 1.868 36 K CB -0.377 32.220 32.500 0.162 0.000 2.325 36 K HN 0.482 nan 8.250 nan 0.000 0.231 37 K N 1.035 121.617 120.400 0.302 0.000 2.175 37 K HA 0.525 4.845 4.320 0.000 0.000 0.257 37 K C -1.109 175.429 176.600 -0.103 0.000 1.026 37 K CA -1.050 55.240 56.287 0.005 0.000 0.866 37 K CB 0.727 32.874 32.500 -0.588 0.000 1.474 37 K HN 0.277 nan 8.250 nan 0.000 0.442 38 F N 2.199 121.884 119.950 -0.442 0.000 2.408 38 F HA 0.200 4.727 4.527 0.000 0.000 0.344 38 F C -0.327 175.480 175.800 0.011 0.000 1.112 38 F CA -0.427 57.285 58.000 -0.479 0.000 1.096 38 F CB 0.954 39.684 39.000 -0.449 0.000 1.129 38 F HN 0.256 nan 8.300 nan 0.000 0.486 39 D N 8.706 128.651 120.400 -0.758 0.000 2.473 39 D HA 0.270 4.910 4.640 0.000 0.000 0.226 39 D C -2.040 173.712 176.300 -0.913 0.000 1.089 39 D CA -2.292 51.329 54.000 -0.632 0.000 0.883 39 D CB 1.631 42.202 40.800 -0.383 0.000 1.029 39 D HN 0.255 nan 8.370 nan 0.000 0.517 40 P HA -0.216 nan 4.420 nan 0.000 0.217 40 P C 1.707 178.916 177.300 -0.152 0.000 1.158 40 P CA 0.824 63.818 63.100 -0.177 0.000 0.887 40 P CB 0.403 32.111 31.700 0.013 0.000 0.792 41 V N -0.479 119.342 119.914 -0.155 0.000 2.220 41 V HA -0.238 3.882 4.120 0.000 0.000 0.250 41 V C 2.273 178.311 176.094 -0.093 0.000 1.056 41 V CA 2.351 64.610 62.300 -0.067 0.000 1.016 41 V CB -1.457 30.349 31.823 -0.029 0.000 0.639 41 V HN -0.029 nan 8.190 nan 0.000 0.446 42 V N -0.970 118.847 119.914 -0.162 0.000 3.573 42 V HA 0.065 4.185 4.120 0.000 0.000 0.270 42 V C 1.391 177.391 176.094 -0.157 0.000 1.221 42 V CA 0.753 62.970 62.300 -0.138 0.000 1.163 42 V CB -1.174 30.561 31.823 -0.147 0.000 0.847 42 V HN 0.645 nan 8.190 nan 0.000 0.468 43 R N -0.114 120.237 120.500 -0.248 0.000 3.627 43 R HA -0.187 4.153 4.340 0.000 0.000 0.281 43 R C 0.217 176.420 176.300 -0.162 0.000 1.140 43 R CA 0.690 56.706 56.100 -0.140 0.000 0.761 43 R CB -1.087 29.273 30.300 0.101 0.000 1.181 43 R HN 0.451 nan 8.270 nan 0.000 0.472 44 Q N -0.267 119.261 119.800 -0.454 0.000 2.309 44 Q HA 0.214 4.554 4.340 0.000 0.000 0.273 44 Q C -0.970 174.895 176.000 -0.225 0.000 1.040 44 Q CA -0.857 54.853 55.803 -0.155 0.000 0.834 44 Q CB 1.431 30.144 28.738 -0.041 0.000 1.345 44 Q HN 0.240 nan 8.270 nan 0.000 0.414 45 H N 0.000 119.062 119.070 -0.013 0.000 2.998 45 H HA 0.336 4.892 4.556 0.000 0.000 0.353 45 H C 0.096 175.425 175.328 0.002 0.000 1.099 45 H CA 0.847 56.937 56.048 0.069 0.000 1.393 45 H CB 0.794 30.656 29.762 0.166 0.000 1.343 45 H HN 0.308 nan 8.280 nan 0.000 0.609 46 V N 1.941 121.926 119.914 0.117 0.000 3.153 46 V HA 0.258 4.378 4.120 0.000 0.000 0.306 46 V C -1.260 174.866 176.094 0.053 0.000 1.550 46 V CA -0.851 61.460 62.300 0.018 0.000 1.027 46 V CB 1.749 33.489 31.823 -0.139 0.000 1.071 46 V HN 0.540 nan 8.190 nan 0.000 0.475 47 I N 2.396 122.951 120.570 -0.025 0.000 2.291 47 I HA 0.412 4.582 4.170 0.000 0.000 0.290 47 I C -0.833 175.262 176.117 -0.037 0.000 1.050 47 I CA 0.146 61.459 61.300 0.022 0.000 1.245 47 I CB 0.533 38.542 38.000 0.014 0.000 1.405 47 I HN 0.372 nan 8.210 nan 0.000 0.478 48 Y N 5.824 126.159 120.300 0.060 0.000 2.299 48 Y HA 0.468 5.018 4.550 0.000 0.000 0.326 48 Y C 0.722 176.665 175.900 0.073 0.000 1.164 48 Y CA 0.166 58.321 58.100 0.091 0.000 1.234 48 Y CB 1.166 39.704 38.460 0.130 0.000 1.219 48 Y HN 0.503 nan 8.280 nan 0.000 0.497 49 K N 0.403 120.927 120.400 0.206 0.000 1.884 49 K HA 0.417 4.737 4.320 0.000 0.000 0.250 49 K C -1.090 175.596 176.600 0.143 0.000 1.009 49 K CA -0.770 55.598 56.287 0.135 0.000 0.925 49 K CB 0.746 33.288 32.500 0.071 0.000 1.839 49 K HN 0.489 nan 8.250 nan 0.000 0.735 50 E N -0.409 119.847 120.200 0.094 0.000 5.191 50 E HA -0.153 4.197 4.350 0.000 0.000 0.242 50 E C -2.061 174.592 176.600 0.088 0.000 1.756 50 E CA 1.117 57.566 56.400 0.081 0.000 1.170 50 E CB -1.043 28.707 29.700 0.083 0.000 0.962 50 E HN 0.635 nan 8.360 nan 0.000 0.326 51 A N 5.550 128.409 122.820 0.064 0.000 2.480 51 A HA 0.377 4.697 4.320 0.000 0.000 0.302 51 A C 0.164 177.773 177.584 0.042 0.000 1.151 51 A CA -0.256 51.816 52.037 0.059 0.000 0.907 51 A CB 0.427 19.465 19.000 0.063 0.000 1.487 51 A HN 0.450 nan 8.150 nan 0.000 0.396 52 K N 0.000 120.421 120.400 0.036 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.303 56.287 0.026 0.000 0.000 52 K CB 0.000 32.514 32.500 0.024 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000