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 1qcv_29_A DATA FIRST_RESID 1 DATA SEQUENCE AKWVLKITGY IYDEDAGDPD NGISPGTKFE ELPDDWVAPI TGAPKSEFEK DATA SEQUENCE LED 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 A HA 0.000 4.326 4.320 0.010 0.000 0.244 1 A C 0.000 177.645 177.584 0.102 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.065 19.000 0.109 0.000 0.831 2 K N 0.948 121.388 120.400 0.067 0.000 2.280 2 K HA 0.778 5.377 4.320 0.153 -0.188 0.234 2 K C -1.498 175.216 176.600 0.191 0.000 1.028 2 K CA -1.740 54.628 56.287 0.135 0.000 0.882 2 K CB 2.773 35.286 32.500 0.021 0.000 1.194 2 K HN -0.070 8.175 8.250 -0.007 0.000 0.458 3 W N -2.352 118.928 121.300 -0.033 0.000 2.715 3 W HA 0.114 4.713 4.660 -0.101 0.000 0.331 3 W C -1.866 174.659 176.519 0.011 0.000 1.031 3 W CA -0.280 57.029 57.345 -0.060 0.000 1.237 3 W CB 2.203 31.493 29.460 -0.283 0.000 1.378 3 W HN 0.055 8.439 8.180 0.358 0.011 0.454 4 V N 3.561 123.501 119.914 0.043 0.000 2.472 4 V HA 0.575 4.847 4.120 -0.025 -0.166 0.290 4 V C -2.045 173.943 176.094 -0.177 0.000 1.037 4 V CA -2.757 59.519 62.300 -0.041 0.000 0.908 4 V CB 2.983 34.760 31.823 -0.076 0.000 0.985 4 V HN 0.232 8.367 8.190 -0.091 0.000 0.454 5 L N 8.972 130.027 121.223 -0.279 0.000 2.272 5 L HA 0.355 4.245 4.340 -0.749 0.000 0.284 5 L C 0.060 176.806 176.870 -0.207 0.000 1.045 5 L CA -1.334 53.200 54.840 -0.510 0.000 0.842 5 L CB 0.404 42.137 42.059 -0.543 0.000 1.224 5 L HN 0.762 8.765 8.230 -0.132 0.148 0.430 6 K N 5.255 125.560 120.400 -0.158 0.000 2.304 6 K HA -0.367 3.913 4.320 -0.067 0.000 0.204 6 K C 1.369 177.934 176.600 -0.058 0.000 1.044 6 K CA 2.995 59.234 56.287 -0.080 0.000 0.932 6 K CB -0.670 31.794 32.500 -0.059 0.000 0.735 6 K HN 0.573 8.718 8.250 -0.176 0.000 0.468 7 I N -4.542 115.985 120.570 -0.072 0.000 2.252 7 I HA -0.205 3.951 4.170 -0.023 0.000 0.245 7 I C 1.296 177.402 176.117 -0.019 0.000 1.102 7 I CA 2.299 63.577 61.300 -0.037 0.000 1.385 7 I CB 0.358 38.335 38.000 -0.039 0.000 1.064 7 I HN -0.214 7.862 8.210 -0.121 0.062 0.414 8 T N -4.315 110.233 114.554 -0.010 0.000 3.488 8 T HA 0.115 4.474 4.350 0.014 0.000 0.312 8 T C 0.169 174.895 174.700 0.045 0.000 0.931 8 T CA -0.378 61.736 62.100 0.023 0.000 0.982 8 T CB 1.396 70.288 68.868 0.040 0.000 1.198 8 T HN -0.113 8.016 8.240 -0.029 0.093 0.545 9 G N 1.980 110.790 108.800 0.016 0.000 2.184 9 G HA2 -0.442 3.505 3.960 -0.021 0.000 0.264 9 G HA3 -0.442 3.531 3.960 0.021 0.000 0.264 9 G C -0.360 174.577 174.900 0.062 0.000 0.975 9 G CA 0.638 45.748 45.100 0.015 0.000 0.642 9 G HN 0.398 8.579 8.290 -0.019 0.097 0.536 10 Y N 0.841 121.135 120.300 -0.011 0.000 2.996 10 Y HA -0.321 4.303 4.550 0.124 0.000 0.347 10 Y C -1.784 174.236 175.900 0.200 0.000 1.276 10 Y CA 1.233 59.393 58.100 0.100 0.000 1.601 10 Y CB 0.355 38.880 38.460 0.107 0.000 1.193 10 Y HN -0.759 7.539 8.280 0.190 0.095 0.582 11 I N 7.391 127.730 120.570 -0.385 0.000 2.562 11 I HA 0.726 5.199 4.170 -0.052 -0.335 0.301 11 I C -0.943 175.040 176.117 -0.224 0.000 1.003 11 I CA -2.771 58.406 61.300 -0.204 0.000 1.127 11 I CB 2.933 40.896 38.000 -0.062 0.000 1.304 11 I HN -0.401 7.656 8.210 -0.254 0.000 0.446 12 Y N 6.754 127.034 120.300 -0.032 0.000 2.388 12 Y HA 0.192 4.796 4.550 0.090 0.000 0.328 12 Y C -1.838 174.141 175.900 0.132 0.000 0.963 12 Y CA -1.870 56.294 58.100 0.106 0.000 1.240 12 Y CB 2.378 40.994 38.460 0.261 0.000 1.118 12 Y HN 0.355 8.785 8.280 0.304 0.033 0.484 13 D N 9.110 129.264 120.400 -0.409 0.000 2.498 13 D HA -0.062 4.443 4.640 -0.225 0.000 0.229 13 D C 0.416 176.303 176.300 -0.687 0.000 1.188 13 D CA -1.326 52.445 54.000 -0.383 0.000 1.028 13 D CB -0.428 40.266 40.800 -0.178 0.000 1.087 13 D HN 0.521 8.769 8.370 -0.204 0.000 0.510 14 E N 5.699 125.408 120.200 -0.818 0.000 2.333 14 E HA -0.473 3.359 4.350 -0.863 0.000 0.200 14 E C 0.900 177.368 176.600 -0.220 0.000 1.010 14 E CA 3.088 59.150 56.400 -0.564 0.000 0.841 14 E CB -0.082 29.580 29.700 -0.064 0.000 0.757 14 E HN -0.191 7.805 8.360 -0.563 0.026 0.508 15 D N -1.692 118.608 120.400 -0.168 0.000 2.310 15 D HA -0.175 4.437 4.640 -0.047 0.000 0.212 15 D C 0.462 176.719 176.300 -0.073 0.000 0.965 15 D CA 2.603 56.555 54.000 -0.080 0.000 0.879 15 D CB 0.131 40.894 40.800 -0.060 0.000 0.921 15 D HN -0.253 8.003 8.370 -0.193 -0.001 0.510 16 A N -5.843 116.911 122.820 -0.109 0.000 2.242 16 A HA 0.347 4.651 4.320 -0.028 0.000 0.205 16 A C -0.234 177.332 177.584 -0.029 0.000 1.353 16 A CA -0.075 51.931 52.037 -0.053 0.000 1.005 16 A CB 2.116 21.092 19.000 -0.040 0.000 1.127 16 A HN 0.057 8.108 8.150 -0.192 -0.016 0.498 17 G N -0.714 108.031 108.800 -0.091 0.000 3.597 17 G HA2 -0.389 3.681 3.960 0.182 0.000 0.256 17 G HA3 -0.389 3.854 3.960 0.125 -0.207 0.256 17 G C -2.243 172.828 174.900 0.285 0.000 1.792 17 G CA 0.227 45.389 45.100 0.102 0.000 1.219 17 G HN 0.297 8.326 8.290 -0.258 0.106 0.577 18 D N -0.454 120.099 120.400 0.254 0.000 2.795 18 D HA 0.285 5.078 4.640 0.255 0.000 0.123 18 D C -2.054 174.373 176.300 0.212 0.000 0.983 18 D CA -0.371 53.815 54.000 0.310 0.000 1.597 18 D CB 1.301 42.452 40.800 0.585 0.000 1.993 18 D HN -0.528 7.947 8.370 0.176 0.000 0.797 19 P HA -0.021 4.453 4.420 0.090 0.000 0.230 19 P C 0.223 177.579 177.300 0.093 0.000 1.158 19 P CA 1.361 64.520 63.100 0.100 0.000 0.769 19 P CB 0.377 32.122 31.700 0.074 0.000 0.807 20 D N -1.134 119.336 120.400 0.115 0.000 2.183 20 D HA -0.090 4.584 4.640 0.058 0.000 0.205 20 D C 0.600 176.929 176.300 0.049 0.000 0.962 20 D CA 2.034 56.083 54.000 0.080 0.000 0.849 20 D CB 0.219 41.082 40.800 0.106 0.000 0.978 20 D HN 0.354 8.763 8.370 0.154 0.054 0.488 21 N N -1.894 116.855 118.700 0.082 0.000 2.279 21 N HA 0.123 4.829 4.740 -0.058 0.000 0.226 21 N C -0.881 174.670 175.510 0.070 0.000 1.126 21 N CA -0.242 52.817 53.050 0.015 0.000 0.846 21 N CB 0.669 39.133 38.487 -0.039 0.000 1.050 21 N HN -0.695 7.781 8.380 0.159 0.000 0.502 22 G N 0.358 109.202 108.800 0.074 0.000 2.386 22 G HA2 -0.375 3.623 3.960 0.063 0.000 0.295 22 G HA3 -0.375 3.611 3.960 0.043 0.000 0.295 22 G C -0.387 174.569 174.900 0.093 0.000 0.979 22 G CA 1.272 46.412 45.100 0.066 0.000 1.193 22 G HN -0.667 7.578 8.290 0.070 0.087 0.508 23 I N -1.746 118.905 120.570 0.136 0.000 2.924 23 I HA 0.206 4.443 4.170 0.112 0.000 0.316 23 I C 0.580 176.751 176.117 0.091 0.000 1.014 23 I CA -2.936 58.447 61.300 0.139 0.000 1.106 23 I CB 2.160 40.306 38.000 0.244 0.000 1.311 23 I HN -0.178 8.123 8.210 0.151 0.000 0.502 24 S N 2.627 118.362 115.700 0.058 0.000 2.603 24 S HA 0.256 4.747 4.470 0.034 0.000 0.268 24 S C -1.568 173.060 174.600 0.046 0.000 1.317 24 S CA -1.976 56.247 58.200 0.037 0.000 1.012 24 S CB 0.511 63.718 63.200 0.012 0.000 0.926 24 S HN 0.149 8.484 8.310 0.041 0.000 0.539 25 P HA 0.042 4.718 4.420 0.030 -0.238 0.275 25 P C -0.269 177.040 177.300 0.015 0.000 1.276 25 P CA -0.078 63.036 63.100 0.024 0.000 0.782 25 P CB -0.259 31.451 31.700 0.017 0.000 0.851 26 G N 3.417 112.223 108.800 0.010 0.000 2.546 26 G HA2 -0.409 3.843 3.960 -0.017 0.000 0.285 26 G HA3 -0.409 3.551 3.960 0.000 0.000 0.285 26 G C -1.569 173.340 174.900 0.016 0.000 1.105 26 G CA -0.073 45.028 45.100 0.001 0.000 1.189 26 G HN 0.177 8.410 8.290 0.009 0.063 0.534 27 T N 1.095 115.676 114.554 0.045 0.000 2.809 27 T HA 0.046 4.391 4.350 -0.008 0.000 0.296 27 T C -0.799 173.926 174.700 0.042 0.000 1.015 27 T CA -0.719 61.395 62.100 0.023 0.000 0.954 27 T CB 2.284 71.154 68.868 0.003 0.000 0.950 27 T HN -0.244 8.038 8.240 0.070 0.000 0.450 28 K N 9.299 129.698 120.400 -0.001 0.000 2.440 28 K HA -0.263 4.501 4.320 0.108 -0.380 0.275 28 K C 0.767 177.262 176.600 -0.175 0.000 1.082 28 K CA 1.201 57.495 56.287 0.011 0.000 1.135 28 K CB -0.073 32.430 32.500 0.005 0.000 0.864 28 K HN 0.822 9.065 8.250 -0.011 0.000 0.479 29 F N 6.993 126.686 119.950 -0.429 0.000 2.115 29 F HA -0.531 3.053 4.527 -1.573 0.000 0.300 29 F C 0.640 175.774 175.800 -1.110 0.000 1.092 29 F CA 4.107 61.337 58.000 -1.283 0.000 1.245 29 F CB 0.462 38.076 39.000 -2.311 0.000 0.995 29 F HN 0.388 8.774 8.300 0.143 0.000 0.481 30 E N -4.568 115.349 120.200 -0.472 0.000 2.409 30 E HA -0.312 3.884 4.350 -0.256 0.000 0.198 30 E C 0.830 177.267 176.600 -0.271 0.000 1.024 30 E CA 2.188 58.446 56.400 -0.236 0.000 0.861 30 E CB -0.701 29.067 29.700 0.113 0.000 0.788 30 E HN 0.041 8.252 8.360 -0.234 0.008 0.521 31 E N -1.532 118.481 120.200 -0.311 0.000 2.307 31 E HA -0.019 4.225 4.350 -0.176 0.000 0.195 31 E C 0.225 176.624 176.600 -0.335 0.000 0.975 31 E CA -0.165 56.091 56.400 -0.240 0.000 0.878 31 E CB 1.063 30.671 29.700 -0.153 0.000 0.845 31 E HN 0.010 7.944 8.360 -0.341 0.221 0.488 32 L N 0.314 121.210 121.223 -0.545 0.000 2.510 32 L HA -0.190 3.892 4.340 -0.430 0.000 0.300 32 L C -1.448 175.181 176.870 -0.401 0.000 1.283 32 L CA 0.381 54.869 54.840 -0.587 0.000 0.834 32 L CB -0.486 40.869 42.059 -1.173 0.000 1.085 32 L HN -0.580 7.147 8.230 -0.674 0.099 0.545 33 P HA 0.213 4.548 4.420 -0.143 0.000 0.289 33 P C -0.522 176.704 177.300 -0.123 0.000 1.299 33 P CA -1.152 61.859 63.100 -0.148 0.000 0.766 33 P CB 0.892 32.544 31.700 -0.080 0.000 1.226 34 D N -2.010 118.347 120.400 -0.073 0.000 2.213 34 D HA -0.184 4.420 4.640 -0.060 0.000 0.205 34 D C 0.871 177.168 176.300 -0.006 0.000 0.961 34 D CA 2.224 56.198 54.000 -0.044 0.000 0.853 34 D CB -0.030 40.748 40.800 -0.036 0.000 0.967 34 D HN 0.281 8.612 8.370 -0.065 0.000 0.496 35 D N -2.905 117.491 120.400 -0.007 0.000 2.393 35 D HA -0.204 4.420 4.640 -0.026 0.000 0.220 35 D C -0.664 175.634 176.300 -0.003 0.000 0.974 35 D CA 1.146 55.139 54.000 -0.011 0.000 0.931 35 D CB -0.091 40.702 40.800 -0.012 0.000 0.889 35 D HN 0.122 8.481 8.370 -0.018 0.000 0.512 36 W N -1.238 119.947 121.300 -0.191 0.000 2.365 36 W HA -0.114 4.434 4.660 -0.188 0.000 0.316 36 W C -1.739 174.646 176.519 -0.224 0.000 1.164 36 W CA 0.763 57.964 57.345 -0.240 0.000 1.204 36 W CB 1.216 30.442 29.460 -0.391 0.000 1.213 36 W HN -0.855 7.278 8.180 0.119 0.118 0.539 37 V N 8.575 128.153 119.914 -0.559 0.000 3.099 37 V HA 0.011 4.245 4.120 -0.111 -0.180 0.249 37 V C -1.759 174.032 176.094 -0.504 0.000 1.451 37 V CA -0.439 61.661 62.300 -0.333 0.000 0.923 37 V CB 2.538 34.301 31.823 -0.101 0.000 1.099 37 V HN 0.087 7.654 8.190 -1.039 0.000 0.486 38 A N 8.144 130.603 122.820 -0.602 0.000 2.674 38 A HA -0.146 3.661 4.320 -0.855 0.000 0.233 38 A C -0.984 176.375 177.584 -0.375 0.000 1.677 38 A CA 0.844 52.531 52.037 -0.584 0.000 1.741 38 A CB -0.666 18.113 19.000 -0.368 0.000 1.184 38 A HN 0.269 8.079 8.150 -0.567 0.000 0.536 39 P HA 0.117 4.419 4.420 -0.196 0.000 0.236 39 P C -1.697 175.519 177.300 -0.140 0.000 1.709 39 P CA 0.473 63.450 63.100 -0.204 0.000 0.942 39 P CB -1.038 30.560 31.700 -0.170 0.000 1.615 40 I N -1.066 119.425 120.570 -0.130 0.000 3.099 40 I HA 0.101 4.233 4.170 -0.065 0.000 0.308 40 I C -1.479 174.606 176.117 -0.053 0.000 1.405 40 I CA -1.433 59.820 61.300 -0.078 0.000 0.953 40 I CB 3.052 41.009 38.000 -0.073 0.000 1.324 40 I HN -0.945 7.059 8.210 -0.157 0.112 0.495 41 T N 0.924 115.461 114.554 -0.030 0.000 1.305 41 T HA -0.330 4.016 4.350 -0.006 0.000 0.665 41 T C -0.067 174.636 174.700 0.005 0.000 0.996 41 T CA 0.591 62.686 62.100 -0.008 0.000 3.394 41 T CB 0.019 68.887 68.868 -0.001 0.000 1.933 41 T HN 0.181 8.403 8.240 -0.029 0.000 0.392 42 G N 2.424 111.232 108.800 0.012 0.000 3.568 42 G HA2 -0.324 3.643 3.960 0.012 0.000 0.233 42 G HA3 -0.324 3.662 3.960 0.044 0.000 0.233 42 G C -1.174 173.768 174.900 0.070 0.000 1.064 42 G CA 0.334 45.452 45.100 0.031 0.000 0.931 42 G HN 0.240 8.534 8.290 0.007 0.000 0.493 43 A N 0.473 123.351 122.820 0.097 0.000 3.292 43 A HA 0.202 4.721 4.320 0.332 0.000 0.231 43 A C -2.606 175.140 177.584 0.269 0.000 0.952 43 A CA -2.107 50.064 52.037 0.223 0.000 1.044 43 A CB 0.600 19.648 19.000 0.079 0.000 1.236 43 A HN 0.093 8.282 8.150 0.066 0.000 0.525 44 P HA 0.243 4.741 4.420 0.129 0.000 0.275 44 P C 0.408 177.878 177.300 0.283 0.000 1.228 44 P CA -0.727 62.488 63.100 0.192 0.000 0.786 44 P CB 1.519 33.305 31.700 0.143 0.000 0.927 45 K N 2.480 122.982 120.400 0.170 0.000 1.981 45 K HA -0.407 4.078 4.320 0.275 0.000 0.228 45 K C 2.334 179.190 176.600 0.428 0.000 1.050 45 K CA 3.346 59.781 56.287 0.247 0.000 1.001 45 K CB -1.196 31.338 32.500 0.057 0.000 0.738 45 K HN 0.339 8.629 8.250 0.068 0.000 0.447 46 S N -0.498 115.377 115.700 0.293 0.000 2.944 46 S HA -0.213 4.428 4.470 0.285 0.000 0.261 46 S C -0.360 174.420 174.600 0.299 0.000 1.023 46 S CA 1.729 60.091 58.200 0.270 0.000 1.069 46 S CB -0.908 62.395 63.200 0.172 0.000 0.829 46 S HN 0.174 8.608 8.310 0.206 0.000 0.547 47 E N -0.193 120.279 120.200 0.453 0.000 2.606 47 E HA 0.132 4.645 4.350 0.270 0.000 0.224 47 E C -0.997 175.901 176.600 0.498 0.000 0.930 47 E CA -0.195 56.463 56.400 0.431 0.000 1.125 47 E CB 1.336 31.323 29.700 0.479 0.000 1.123 47 E HN 0.742 9.237 8.360 0.586 0.217 0.522 48 F N -1.055 119.091 119.950 0.326 0.000 2.450 48 F HA 0.182 4.843 4.527 0.224 0.000 0.361 48 F C -0.486 175.350 175.800 0.061 0.000 1.092 48 F CA -0.672 57.476 58.000 0.247 0.000 1.105 48 F CB 3.196 42.364 39.000 0.280 0.000 1.458 48 F HN -0.203 8.625 8.300 0.880 0.000 0.496 49 E N -0.371 119.842 120.200 0.023 0.000 2.499 49 E HA 0.168 4.332 4.350 -0.310 0.000 0.327 49 E C -0.718 175.557 176.600 -0.543 0.000 0.929 49 E CA -0.689 55.549 56.400 -0.270 0.000 0.788 49 E CB 1.817 31.430 29.700 -0.145 0.000 1.452 49 E HN -0.001 8.416 8.360 0.094 0.000 0.387 50 K N 3.711 123.445 120.400 -1.109 0.000 2.180 50 K HA -0.213 3.310 4.320 -1.623 -0.177 0.251 50 K C 0.477 176.777 176.600 -0.499 0.000 1.025 50 K CA 1.866 57.482 56.287 -1.118 0.000 0.788 50 K CB 0.206 32.149 32.500 -0.928 0.000 1.024 50 K HN 0.336 7.741 8.250 -1.408 0.000 0.540 51 L N -1.303 119.712 121.223 -0.347 0.000 2.701 51 L HA 0.202 4.437 4.340 -0.175 0.000 0.238 51 L C -0.423 176.356 176.870 -0.152 0.000 1.106 51 L CA -0.292 54.433 54.840 -0.191 0.000 0.898 51 L CB 0.950 42.932 42.059 -0.128 0.000 1.188 51 L HN 0.199 8.210 8.230 -0.364 0.000 0.508 52 E N -1.168 118.932 120.200 -0.166 0.000 2.566 52 E HA -0.275 4.021 4.350 -0.089 0.000 0.272 52 E C -0.654 175.887 176.600 -0.097 0.000 1.229 52 E CA 0.500 56.831 56.400 -0.115 0.000 1.103 52 E CB 0.233 29.859 29.700 -0.123 0.000 1.040 52 E HN -0.419 7.810 8.360 -0.218 0.000 0.479 53 D N 0.000 120.357 120.400 -0.072 0.000 0.000 53 D HA 0.000 4.602 4.640 -0.064 0.000 0.000 53 D CA 0.000 53.964 54.000 -0.060 0.000 0.000 53 D CB 0.000 40.773 40.800 -0.045 0.000 0.000 53 D HN 0.000 8.332 8.370 -0.064 0.000 0.000