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 2qoz_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 2.303 122.712 120.400 0.015 0.000 2.312 2 K HA 0.271 4.591 4.320 0.000 0.000 0.287 2 K C -0.263 176.355 176.600 0.029 0.000 1.062 2 K CA -0.389 55.910 56.287 0.019 0.000 0.934 2 K CB 0.798 33.309 32.500 0.018 0.000 1.027 2 K HN 0.297 nan 8.250 nan 0.000 0.478 3 R N 1.286 121.806 120.500 0.034 0.000 2.944 3 R HA -0.028 4.312 4.340 0.000 0.000 0.279 3 R C 0.091 176.437 176.300 0.076 0.000 1.048 3 R CA 0.396 56.528 56.100 0.054 0.000 1.196 3 R CB 0.623 30.959 30.300 0.060 0.000 1.134 3 R HN 0.704 nan 8.270 nan 0.000 0.525 4 T N 2.094 116.708 114.554 0.100 0.000 3.383 4 T HA 0.412 4.762 4.350 0.000 0.000 0.324 4 T C -0.768 174.059 174.700 0.211 0.000 1.822 4 T CA -0.300 61.866 62.100 0.111 0.000 1.424 4 T CB -1.004 67.901 68.868 0.062 0.000 1.093 4 T HN 0.429 nan 8.240 nan 0.000 0.748 5 F N 3.316 123.272 119.950 0.010 0.000 3.764 5 F HA 0.190 4.717 4.527 0.000 0.000 0.411 5 F C -1.283 174.525 175.800 0.013 0.000 1.073 5 F CA -0.997 57.011 58.000 0.013 0.000 1.540 5 F CB 0.804 39.809 39.000 0.008 0.000 2.372 5 F HN 0.163 nan 8.300 nan 0.000 0.816 6 Q N 6.376 126.342 119.800 0.275 0.000 2.509 6 Q HA 0.312 4.652 4.340 0.000 0.000 0.230 6 Q C -2.143 173.907 176.000 0.083 0.000 1.089 6 Q CA -1.747 54.095 55.803 0.066 0.000 0.901 6 Q CB 0.867 29.643 28.738 0.065 0.000 1.208 6 Q HN 0.393 nan 8.270 nan 0.000 0.529 7 P HA -0.002 nan 4.420 nan 0.000 0.266 7 P C -0.401 176.924 177.300 0.041 0.000 1.186 7 P CA 0.162 63.254 63.100 -0.013 0.000 0.767 7 P CB 0.822 32.388 31.700 -0.225 0.000 0.820 8 S N 1.692 117.445 115.700 0.088 0.000 2.325 8 S HA 0.071 4.541 4.470 0.000 0.000 0.228 8 S C 0.451 175.095 174.600 0.073 0.000 0.942 8 S CA -0.541 57.697 58.200 0.063 0.000 1.070 8 S CB 0.275 63.512 63.200 0.062 0.000 1.232 8 S HN 0.269 nan 8.310 nan 0.000 0.405 9 V N 6.350 126.298 119.914 0.056 0.000 2.313 9 V HA -0.172 3.948 4.120 0.000 0.000 0.253 9 V C 1.975 178.101 176.094 0.054 0.000 1.070 9 V CA 2.722 65.056 62.300 0.058 0.000 1.057 9 V CB -0.628 31.218 31.823 0.039 0.000 0.653 9 V HN 0.880 nan 8.190 nan 0.000 0.450 10 L N -0.570 120.677 121.223 0.040 0.000 1.970 10 L HA -0.246 4.094 4.340 0.000 0.000 0.212 10 L C 2.775 179.664 176.870 0.030 0.000 1.071 10 L CA 2.526 57.384 54.840 0.031 0.000 0.751 10 L CB -0.440 41.632 42.059 0.023 0.000 0.889 10 L HN 0.345 nan 8.230 nan 0.000 0.432 11 K N -0.304 120.117 120.400 0.035 0.000 2.002 11 K HA -0.247 4.073 4.320 0.000 0.000 0.209 11 K C 1.993 178.610 176.600 0.029 0.000 1.048 11 K CA 1.856 58.157 56.287 0.023 0.000 0.930 11 K CB -0.337 32.185 32.500 0.038 0.000 0.714 11 K HN 0.352 nan 8.250 nan 0.000 0.438 12 R N 1.501 122.056 120.500 0.092 0.000 2.185 12 R HA -0.186 4.154 4.340 0.000 0.000 0.247 12 R C 1.232 177.614 176.300 0.137 0.000 1.159 12 R CA 2.112 58.310 56.100 0.165 0.000 0.988 12 R CB -0.454 29.954 30.300 0.180 0.000 0.871 12 R HN 0.305 nan 8.270 nan 0.000 0.458 13 N N 0.147 118.889 118.700 0.071 0.000 2.202 13 N HA -0.028 4.712 4.740 0.000 0.000 0.191 13 N C 1.530 177.044 175.510 0.007 0.000 1.054 13 N CA 0.864 53.950 53.050 0.059 0.000 0.877 13 N CB -0.089 38.430 38.487 0.054 0.000 1.057 13 N HN 0.163 nan 8.380 nan 0.000 0.456 14 R N 0.979 121.471 120.500 -0.012 0.000 2.204 14 R HA -0.113 4.227 4.340 0.000 0.000 0.253 14 R C 2.052 178.287 176.300 -0.108 0.000 1.172 14 R CA 1.261 57.337 56.100 -0.041 0.000 0.994 14 R CB -0.414 29.867 30.300 -0.033 0.000 0.874 14 R HN 0.164 nan 8.270 nan 0.000 0.462 15 S N 0.103 115.681 115.700 -0.203 0.000 2.325 15 S HA -0.053 4.417 4.470 0.000 0.000 0.214 15 S C 0.552 174.829 174.600 -0.538 0.000 1.031 15 S CA 0.993 58.914 58.200 -0.466 0.000 0.972 15 S CB -0.001 62.741 63.200 -0.763 0.000 0.908 15 S HN 0.571 nan 8.310 nan 0.000 0.453 16 H N 0.324 119.399 119.070 0.009 0.000 2.591 16 H HA 0.587 5.144 4.556 0.000 0.000 0.241 16 H C 0.407 175.752 175.328 0.027 0.000 1.292 16 H CA -0.349 55.703 56.048 0.007 0.000 1.022 16 H CB -0.140 29.623 29.762 0.001 0.000 1.875 16 H HN 0.313 nan 8.280 nan 0.000 0.570 17 G N -0.833 108.015 108.800 0.080 0.000 2.537 17 G HA2 0.214 4.174 3.960 0.000 0.000 0.297 17 G HA3 0.214 4.174 3.960 0.000 0.000 0.297 17 G C 0.188 175.159 174.900 0.118 0.000 1.310 17 G CA -0.677 44.489 45.100 0.110 0.000 1.027 17 G HN 0.351 nan 8.290 nan 0.000 0.505 18 F N 0.135 120.099 119.950 0.024 0.000 2.037 18 F HA 0.040 4.567 4.527 -0.000 0.000 0.291 18 F C 3.011 178.818 175.800 0.011 0.000 1.137 18 F CA 1.502 59.513 58.000 0.018 0.000 1.178 18 F CB -0.029 38.981 39.000 0.016 0.000 0.995 18 F HN 0.329 nan 8.300 nan 0.000 0.472 19 R N 0.531 121.121 120.500 0.151 0.000 2.133 19 R HA -0.213 4.127 4.340 0.000 0.000 0.247 19 R C 2.298 178.545 176.300 -0.088 0.000 1.151 19 R CA 1.299 57.407 56.100 0.014 0.000 0.971 19 R CB -1.047 29.326 30.300 0.121 0.000 0.866 19 R HN 0.458 nan 8.270 nan 0.000 0.447 20 A N 1.023 123.813 122.820 -0.051 0.000 1.930 20 A HA -0.173 4.147 4.320 0.000 0.000 0.217 20 A C 2.161 179.683 177.584 -0.103 0.000 1.175 20 A CA 1.361 53.361 52.037 -0.061 0.000 0.627 20 A CB -0.353 18.623 19.000 -0.041 0.000 0.815 20 A HN 0.207 nan 8.150 nan 0.000 0.443 21 R N -1.405 119.003 120.500 -0.153 0.000 2.090 21 R HA 0.091 4.431 4.340 0.000 0.000 0.228 21 R C 1.306 177.457 176.300 -0.249 0.000 1.110 21 R CA 0.944 56.937 56.100 -0.178 0.000 0.973 21 R CB -0.139 30.051 30.300 -0.183 0.000 0.869 21 R HN 0.313 nan 8.270 nan 0.000 0.440 22 M N 0.404 119.767 119.600 -0.395 0.000 2.726 22 M HA 0.080 4.560 4.480 0.000 0.000 0.211 22 M C 0.674 176.867 176.300 -0.178 0.000 1.190 22 M CA 0.240 55.326 55.300 -0.358 0.000 1.000 22 M CB -0.136 32.152 32.600 -0.521 0.000 1.790 22 M HN 0.291 nan 8.290 nan 0.000 0.467 23 A N -0.045 122.694 122.820 -0.134 0.000 2.182 23 A HA 0.158 4.478 4.320 0.000 0.000 0.222 23 A C 1.159 178.705 177.584 -0.064 0.000 1.904 23 A CA 0.614 52.602 52.037 -0.081 0.000 0.808 23 A CB -0.701 18.260 19.000 -0.066 0.000 1.404 23 A HN 0.434 nan 8.150 nan 0.000 0.587 24 T N -1.681 112.838 114.554 -0.059 0.000 2.802 24 T HA 0.221 4.571 4.350 0.000 0.000 0.305 24 T C 0.865 175.537 174.700 -0.046 0.000 1.053 24 T CA 0.649 62.722 62.100 -0.045 0.000 1.058 24 T CB 0.893 69.737 68.868 -0.039 0.000 0.988 24 T HN 0.394 nan 8.240 nan 0.000 0.539 25 K N 1.667 122.047 120.400 -0.035 0.000 1.978 25 K HA -0.151 4.169 4.320 0.000 0.000 0.214 25 K C 2.071 178.651 176.600 -0.033 0.000 1.049 25 K CA 2.326 58.595 56.287 -0.031 0.000 0.939 25 K CB -0.914 31.573 32.500 -0.022 0.000 0.721 25 K HN 0.766 nan 8.250 nan 0.000 0.441 26 N N -0.299 118.384 118.700 -0.028 0.000 2.104 26 N HA -0.102 4.638 4.740 0.000 0.000 0.190 26 N C 1.799 177.289 175.510 -0.033 0.000 1.024 26 N CA 1.468 54.503 53.050 -0.025 0.000 0.853 26 N CB -0.648 37.828 38.487 -0.020 0.000 1.008 26 N HN 0.421 nan 8.380 nan 0.000 0.424 27 G N 0.955 109.730 108.800 -0.043 0.000 2.480 27 G HA2 -0.328 3.632 3.960 0.000 0.000 0.216 27 G HA3 -0.328 3.632 3.960 0.000 0.000 0.216 27 G C 1.411 176.263 174.900 -0.081 0.000 1.200 27 G CA 0.709 45.774 45.100 -0.058 0.000 0.782 27 G HN 0.259 nan 8.290 nan 0.000 0.554 28 R N 0.156 120.601 120.500 -0.092 0.000 2.293 28 R HA -0.020 4.320 4.340 0.000 0.000 0.219 28 R C 2.353 178.614 176.300 -0.065 0.000 1.091 28 R CA 1.211 57.247 56.100 -0.106 0.000 1.004 28 R CB -0.123 30.122 30.300 -0.093 0.000 0.865 28 R HN 0.462 nan 8.270 nan 0.000 0.469 29 Q N 0.058 119.831 119.800 -0.046 0.000 2.376 29 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 29 Q C 1.711 177.699 176.000 -0.021 0.000 0.921 29 Q CA 0.536 56.323 55.803 -0.027 0.000 0.911 29 Q CB 0.501 29.227 28.738 -0.021 0.000 1.032 29 Q HN 0.261 nan 8.270 nan 0.000 0.510 30 V N 1.521 121.418 119.914 -0.028 0.000 2.261 30 V HA -0.295 3.825 4.120 0.000 0.000 0.246 30 V C 2.483 178.572 176.094 -0.007 0.000 1.047 30 V CA 1.573 63.862 62.300 -0.017 0.000 1.015 30 V CB -0.660 31.152 31.823 -0.019 0.000 0.642 30 V HN 0.334 nan 8.190 nan 0.000 0.446 31 L N 0.432 121.646 121.223 -0.015 0.000 2.012 31 L HA -0.161 4.179 4.340 0.000 0.000 0.210 31 L C 2.738 179.620 176.870 0.020 0.000 1.073 31 L CA 1.674 56.523 54.840 0.014 0.000 0.748 31 L CB -1.106 40.960 42.059 0.012 0.000 0.891 31 L HN 0.362 nan 8.230 nan 0.000 0.431 32 A N -0.092 122.732 122.820 0.006 0.000 2.139 32 A HA -0.249 4.071 4.320 0.000 0.000 0.221 32 A C 2.407 179.997 177.584 0.010 0.000 1.159 32 A CA 1.957 54.000 52.037 0.010 0.000 0.662 32 A CB -0.544 18.457 19.000 0.001 0.000 0.796 32 A HN 0.380 nan 8.150 nan 0.000 0.463 33 R N -0.966 119.538 120.500 0.007 0.000 2.055 33 R HA 0.082 4.422 4.340 0.000 0.000 0.221 33 R C 2.447 178.754 176.300 0.012 0.000 1.154 33 R CA 0.880 56.984 56.100 0.007 0.000 0.975 33 R CB -0.189 30.113 30.300 0.002 0.000 0.869 33 R HN 0.492 nan 8.270 nan 0.000 0.437 34 R N 0.172 120.682 120.500 0.016 0.000 2.088 34 R HA -0.162 4.178 4.340 0.000 0.000 0.232 34 R C 2.391 178.706 176.300 0.025 0.000 1.136 34 R CA 1.946 58.058 56.100 0.021 0.000 0.926 34 R CB -0.607 29.710 30.300 0.028 0.000 0.837 34 R HN 0.177 nan 8.270 nan 0.000 0.429 35 R N 0.965 121.486 120.500 0.035 0.000 2.204 35 R HA -0.211 4.129 4.340 0.000 0.000 0.253 35 R C 1.980 178.295 176.300 0.025 0.000 1.172 35 R CA 1.753 57.875 56.100 0.037 0.000 0.994 35 R CB -0.234 30.096 30.300 0.050 0.000 0.874 35 R HN 0.315 nan 8.270 nan 0.000 0.462 36 A N 1.104 123.936 122.820 0.020 0.000 1.855 36 A HA -0.107 4.213 4.320 0.000 0.000 0.213 36 A C 2.056 179.647 177.584 0.012 0.000 1.195 36 A CA 1.254 53.299 52.037 0.014 0.000 0.610 36 A CB -0.474 18.532 19.000 0.011 0.000 0.837 36 A HN 0.400 nan 8.150 nan 0.000 0.444 37 K N -0.805 119.601 120.400 0.011 0.000 2.281 37 K HA -0.060 4.260 4.320 0.000 0.000 0.203 37 K C 0.936 177.542 176.600 0.009 0.000 1.046 37 K CA 1.097 57.390 56.287 0.009 0.000 0.938 37 K CB -0.416 32.089 32.500 0.008 0.000 0.737 37 K HN 0.900 nan 8.250 nan 0.000 0.458 38 G N 1.067 109.875 108.800 0.013 0.000 2.142 38 G HA2 -0.238 3.722 3.960 0.000 0.000 0.225 38 G HA3 -0.238 3.722 3.960 0.000 0.000 0.225 38 G C -0.206 174.702 174.900 0.012 0.000 1.015 38 G CA 0.172 45.279 45.100 0.012 0.000 0.716 38 G HN 0.299 nan 8.290 nan 0.000 0.508 39 R N -0.176 120.333 120.500 0.015 0.000 2.873 39 R HA 0.567 4.907 4.340 0.000 0.000 0.267 39 R C 1.743 178.052 176.300 0.016 0.000 1.009 39 R CA 1.350 57.459 56.100 0.015 0.000 1.152 39 R CB 0.212 30.524 30.300 0.020 0.000 1.047 39 R HN 0.641 nan 8.270 nan 0.000 0.470 40 A N 2.226 125.054 122.820 0.014 0.000 1.896 40 A HA 0.156 4.476 4.320 0.000 0.000 0.213 40 A C 0.305 177.898 177.584 0.015 0.000 1.306 40 A CA 0.463 52.507 52.037 0.012 0.000 0.626 40 A CB -0.091 18.914 19.000 0.009 0.000 0.994 40 A HN 0.535 nan 8.150 nan 0.000 0.475 41 R N 1.429 121.940 120.500 0.018 0.000 2.893 41 R HA 0.201 4.541 4.340 0.000 0.000 0.243 41 R C 0.886 177.209 176.300 0.039 0.000 1.481 41 R CA -0.373 55.741 56.100 0.023 0.000 1.250 41 R CB 0.194 30.507 30.300 0.022 0.000 1.213 41 R HN 0.431 nan 8.270 nan 0.000 0.609 42 L N 1.144 122.396 121.223 0.048 0.000 2.058 42 L HA -0.241 4.099 4.340 0.000 0.000 0.226 42 L C 0.407 177.340 176.870 0.105 0.000 1.089 42 L CA 2.323 57.212 54.840 0.081 0.000 0.799 42 L CB -0.368 41.757 42.059 0.110 0.000 0.900 42 L HN 0.641 nan 8.230 nan 0.000 0.442 43 T N -4.332 110.294 114.554 0.119 0.000 3.867 43 T HA 0.323 4.673 4.350 0.000 0.000 0.308 43 T C -0.317 174.455 174.700 0.120 0.000 0.716 43 T CA -0.490 61.687 62.100 0.129 0.000 1.031 43 T CB 0.210 69.191 68.868 0.188 0.000 1.062 43 T HN -0.090 nan 8.240 nan 0.000 0.482 44 V N 2.623 122.586 119.914 0.081 0.000 5.791 44 V HA -0.299 3.821 4.120 0.000 0.000 0.239 44 V C 2.159 178.295 176.094 0.070 0.000 0.714 44 V CA 1.235 63.579 62.300 0.074 0.000 0.851 44 V CB -2.437 29.442 31.823 0.093 0.000 0.957 44 V HN 1.204 nan 8.190 nan 0.000 0.419 45 S N 1.970 117.696 115.700 0.044 0.000 2.426 45 S HA -0.069 4.401 4.470 0.000 0.000 0.220 45 S C 0.698 175.314 174.600 0.026 0.000 1.040 45 S CA 1.719 59.932 58.200 0.022 0.000 1.094 45 S CB 0.189 63.392 63.200 0.006 0.000 1.072 45 S HN 0.997 nan 8.310 nan 0.000 0.415 46 K N 0.000 120.416 120.400 0.026 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.304 56.287 0.028 0.000 0.838 46 K CB 0.000 32.510 32.500 0.016 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543