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 3d5b_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 2.063 122.470 120.400 0.011 0.000 2.405 2 K HA 0.187 4.507 4.320 -0.000 0.000 0.276 2 K C -0.381 176.233 176.600 0.022 0.000 1.099 2 K CA -0.111 56.182 56.287 0.011 0.000 1.120 2 K CB 0.096 32.598 32.500 0.003 0.000 0.877 2 K HN 0.344 nan 8.250 nan 0.000 0.472 3 R N 1.056 121.577 120.500 0.034 0.000 2.541 3 R HA 0.050 4.390 4.340 -0.000 0.000 0.263 3 R C 1.658 178.001 176.300 0.071 0.000 1.112 3 R CA -0.326 55.808 56.100 0.056 0.000 1.170 3 R CB 0.377 30.721 30.300 0.074 0.000 1.167 3 R HN 0.673 nan 8.270 nan 0.000 0.582 4 T N -0.134 114.480 114.554 0.100 0.000 2.788 4 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 4 T C 0.229 175.046 174.700 0.195 0.000 1.044 4 T CA 0.687 62.861 62.100 0.123 0.000 1.139 4 T CB 0.019 68.962 68.868 0.125 0.000 0.867 4 T HN 0.475 nan 8.240 nan 0.000 0.454 5 W N 2.430 123.735 121.300 0.007 0.000 2.322 5 W HA 0.399 5.059 4.660 0.000 0.000 0.307 5 W C -1.073 175.452 176.519 0.010 0.000 1.220 5 W CA -0.833 56.518 57.345 0.009 0.000 1.210 5 W CB 0.662 30.126 29.460 0.005 0.000 1.223 5 W HN 0.148 nan 8.180 nan 0.000 0.511 6 Q N 6.653 126.020 119.800 -0.721 0.000 2.891 6 Q HA 0.235 4.575 4.340 -0.000 0.000 0.242 6 Q C -2.174 173.275 176.000 -0.918 0.000 0.959 6 Q CA -1.675 53.745 55.803 -0.638 0.000 0.707 6 Q CB 1.164 29.718 28.738 -0.307 0.000 1.283 6 Q HN 0.353 nan 8.270 nan 0.000 0.480 7 P HA -0.030 nan 4.420 nan 0.000 0.263 7 P C -0.336 176.748 177.300 -0.360 0.000 1.175 7 P CA 0.556 63.225 63.100 -0.718 0.000 0.761 7 P CB 0.488 32.056 31.700 -0.219 0.000 0.794 8 N N 1.620 120.180 118.700 -0.234 0.000 2.752 8 N HA 0.085 4.825 4.740 -0.000 0.000 0.268 8 N C 0.718 176.211 175.510 -0.028 0.000 1.190 8 N CA -0.565 52.417 53.050 -0.114 0.000 0.897 8 N CB 0.728 39.137 38.487 -0.129 0.000 1.515 8 N HN 0.084 nan 8.380 nan 0.000 0.567 9 R N 1.595 122.098 120.500 0.005 0.000 2.127 9 R HA -0.172 4.168 4.340 -0.000 0.000 0.228 9 R C 2.024 178.347 176.300 0.040 0.000 1.125 9 R CA 1.719 57.843 56.100 0.040 0.000 0.904 9 R CB -0.292 30.030 30.300 0.037 0.000 0.831 9 R HN 0.548 nan 8.270 nan 0.000 0.431 10 R N 1.138 121.651 120.500 0.021 0.000 2.133 10 R HA -0.264 4.076 4.340 -0.000 0.000 0.247 10 R C 2.159 178.471 176.300 0.020 0.000 1.151 10 R CA 2.192 58.304 56.100 0.020 0.000 0.971 10 R CB -0.148 30.157 30.300 0.008 0.000 0.866 10 R HN -0.031 nan 8.270 nan 0.000 0.447 11 K N 0.816 121.222 120.400 0.009 0.000 1.969 11 K HA -0.198 4.122 4.320 -0.000 0.000 0.216 11 K C 2.032 178.659 176.600 0.046 0.000 1.048 11 K CA 2.228 58.519 56.287 0.007 0.000 0.948 11 K CB -0.515 31.973 32.500 -0.019 0.000 0.726 11 K HN 0.125 nan 8.250 nan 0.000 0.442 12 R N -0.411 120.148 120.500 0.097 0.000 2.133 12 R HA -0.166 4.174 4.340 -0.000 0.000 0.247 12 R C 2.083 178.488 176.300 0.175 0.000 1.151 12 R CA 1.695 57.919 56.100 0.207 0.000 0.971 12 R CB -0.505 29.938 30.300 0.238 0.000 0.866 12 R HN 0.412 nan 8.270 nan 0.000 0.447 13 A N 0.277 123.163 122.820 0.110 0.000 1.872 13 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 13 A C 1.931 179.556 177.584 0.068 0.000 1.187 13 A CA 1.249 53.344 52.037 0.098 0.000 0.614 13 A CB -0.252 18.794 19.000 0.076 0.000 0.826 13 A HN 0.258 nan 8.150 nan 0.000 0.442 14 K N -0.380 120.041 120.400 0.035 0.000 2.525 14 K HA -0.037 4.283 4.320 -0.000 0.000 0.192 14 K C 1.222 177.805 176.600 -0.029 0.000 1.029 14 K CA 1.319 57.612 56.287 0.010 0.000 1.029 14 K CB -0.002 32.499 32.500 0.002 0.000 0.814 14 K HN 0.708 nan 8.250 nan 0.000 0.503 15 T N -4.410 110.105 114.554 -0.065 0.000 2.980 15 T HA 0.106 4.456 4.350 -0.000 0.000 0.252 15 T C 1.160 175.664 174.700 -0.326 0.000 0.962 15 T CA -0.238 61.735 62.100 -0.211 0.000 0.932 15 T CB 0.035 68.718 68.868 -0.308 0.000 1.188 15 T HN 0.114 nan 8.240 nan 0.000 0.500 16 H N 0.854 119.953 119.070 0.049 0.000 3.058 16 H HA 0.457 5.013 4.556 -0.000 0.000 0.266 16 H C 1.305 176.665 175.328 0.054 0.000 1.135 16 H CA -0.224 55.852 56.048 0.047 0.000 1.174 16 H CB 0.480 30.280 29.762 0.063 0.000 1.581 16 H HN 0.498 nan 8.280 nan 0.000 0.553 17 G N -0.106 108.779 108.800 0.141 0.000 2.594 17 G HA2 0.040 4.000 3.960 -0.000 0.000 0.243 17 G HA3 0.040 4.000 3.960 -0.000 0.000 0.243 17 G C 0.775 175.764 174.900 0.148 0.000 1.229 17 G CA -0.419 44.770 45.100 0.149 0.000 0.843 17 G HN 0.225 nan 8.290 nan 0.000 0.578 18 F N 0.872 120.853 119.950 0.051 0.000 2.065 18 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 18 F C 2.836 178.654 175.800 0.030 0.000 1.112 18 F CA 1.847 59.871 58.000 0.040 0.000 1.212 18 F CB 0.122 39.142 39.000 0.034 0.000 0.975 18 F HN 0.318 nan 8.300 nan 0.000 0.476 19 R N 0.669 121.361 120.500 0.321 0.000 2.097 19 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 19 R C 2.414 178.744 176.300 0.049 0.000 1.135 19 R CA 1.615 57.826 56.100 0.185 0.000 0.934 19 R CB -1.522 28.866 30.300 0.147 0.000 0.846 19 R HN 0.451 nan 8.270 nan 0.000 0.431 20 A N 1.445 124.289 122.820 0.040 0.000 1.917 20 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 20 A C 2.262 179.825 177.584 -0.036 0.000 1.182 20 A CA 1.464 53.501 52.037 0.000 0.000 0.633 20 A CB -0.394 18.605 19.000 -0.002 0.000 0.819 20 A HN 0.193 nan 8.150 nan 0.000 0.448 21 R N -1.053 119.407 120.500 -0.067 0.000 2.070 21 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 21 R C 2.158 178.365 176.300 -0.156 0.000 1.137 21 R CA 1.519 57.548 56.100 -0.119 0.000 0.945 21 R CB -0.655 29.538 30.300 -0.179 0.000 0.845 21 R HN 0.526 nan 8.270 nan 0.000 0.430 22 M N 0.174 119.638 119.600 -0.226 0.000 2.279 22 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 22 M C 2.179 178.432 176.300 -0.078 0.000 1.062 22 M CA 1.104 56.294 55.300 -0.184 0.000 1.099 22 M CB -0.737 31.758 32.600 -0.174 0.000 1.394 22 M HN 0.145 nan 8.290 nan 0.000 0.426 23 R N 0.066 120.535 120.500 -0.051 0.000 2.080 23 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 23 R C 0.965 177.249 176.300 -0.027 0.000 1.137 23 R CA 1.498 57.583 56.100 -0.025 0.000 0.943 23 R CB -0.182 30.110 30.300 -0.015 0.000 0.846 23 R HN 0.294 nan 8.270 nan 0.000 0.431 24 T N 0.420 114.953 114.554 -0.034 0.000 2.856 24 T HA 0.219 4.569 4.350 -0.000 0.000 0.292 24 T C -1.713 172.969 174.700 -0.031 0.000 0.980 24 T CA -2.182 59.901 62.100 -0.028 0.000 1.091 24 T CB 1.593 70.446 68.868 -0.026 0.000 0.936 24 T HN 0.071 nan 8.240 nan 0.000 0.503 25 P HA -0.068 nan 4.420 nan 0.000 0.216 25 P C 1.594 178.880 177.300 -0.023 0.000 1.153 25 P CA 1.610 64.697 63.100 -0.021 0.000 0.858 25 P CB -0.385 31.307 31.700 -0.014 0.000 0.789 26 G N 0.027 108.815 108.800 -0.020 0.000 2.418 26 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 26 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 26 G C 1.912 176.798 174.900 -0.024 0.000 1.158 26 G CA 1.001 46.090 45.100 -0.017 0.000 0.771 26 G HN 0.395 nan 8.290 nan 0.000 0.545 27 G N 0.416 109.196 108.800 -0.033 0.000 2.418 27 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 27 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 27 G C 1.935 176.791 174.900 -0.073 0.000 1.158 27 G CA 0.729 45.799 45.100 -0.050 0.000 0.771 27 G HN 0.425 nan 8.290 nan 0.000 0.545 28 R N 0.075 120.533 120.500 -0.070 0.000 2.081 28 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 28 R C 2.607 178.876 176.300 -0.052 0.000 1.131 28 R CA 1.031 57.086 56.100 -0.076 0.000 0.960 28 R CB -0.245 30.022 30.300 -0.055 0.000 0.856 28 R HN 0.121 nan 8.270 nan 0.000 0.436 29 K N 0.685 121.065 120.400 -0.034 0.000 2.059 29 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 29 K C 2.135 178.722 176.600 -0.022 0.000 1.050 29 K CA 1.388 57.662 56.287 -0.022 0.000 0.927 29 K CB -0.549 31.942 32.500 -0.015 0.000 0.714 29 K HN 0.056 nan 8.250 nan 0.000 0.447 30 V N 2.296 122.194 119.914 -0.027 0.000 2.252 30 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 30 V C 2.590 178.669 176.094 -0.024 0.000 1.056 30 V CA 1.600 63.888 62.300 -0.021 0.000 1.022 30 V CB -0.513 31.296 31.823 -0.023 0.000 0.641 30 V HN 0.237 nan 8.190 nan 0.000 0.445 31 L N 0.069 121.262 121.223 -0.050 0.000 1.963 31 L HA -0.310 4.030 4.340 -0.000 0.000 0.220 31 L C 2.558 179.423 176.870 -0.009 0.000 1.076 31 L CA 2.880 57.692 54.840 -0.046 0.000 0.772 31 L CB -1.348 40.654 42.059 -0.095 0.000 0.892 31 L HN 0.473 nan 8.230 nan 0.000 0.435 32 K N 0.013 120.407 120.400 -0.010 0.000 2.059 32 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 32 K C 2.188 178.793 176.600 0.009 0.000 1.050 32 K CA 1.792 58.082 56.287 0.004 0.000 0.927 32 K CB -0.108 32.392 32.500 0.000 0.000 0.714 32 K HN 0.214 nan 8.250 nan 0.000 0.447 33 R N -0.189 120.314 120.500 0.005 0.000 2.105 33 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 33 R C 2.527 178.836 176.300 0.016 0.000 1.135 33 R CA 1.253 57.358 56.100 0.008 0.000 0.967 33 R CB -0.136 30.166 30.300 0.004 0.000 0.861 33 R HN 0.171 nan 8.270 nan 0.000 0.442 34 R N 0.528 121.040 120.500 0.019 0.000 2.062 34 R HA -0.003 4.337 4.340 -0.000 0.000 0.229 34 R C 2.225 178.553 176.300 0.047 0.000 1.128 34 R CA 1.183 57.303 56.100 0.034 0.000 0.960 34 R CB -0.379 29.943 30.300 0.037 0.000 0.855 34 R HN 0.269 nan 8.270 nan 0.000 0.432 35 R N 0.593 121.119 120.500 0.043 0.000 2.082 35 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 35 R C 2.385 178.710 176.300 0.041 0.000 1.136 35 R CA 1.896 58.025 56.100 0.047 0.000 0.935 35 R CB -0.522 29.802 30.300 0.041 0.000 0.842 35 R HN 0.347 nan 8.270 nan 0.000 0.430 36 Q N 1.400 121.219 119.800 0.031 0.000 2.029 36 Q HA -0.283 4.057 4.340 -0.000 0.000 0.209 36 Q C 2.186 178.205 176.000 0.033 0.000 0.999 36 Q CA 2.332 58.151 55.803 0.027 0.000 0.857 36 Q CB -0.118 28.632 28.738 0.020 0.000 0.926 36 Q HN 0.229 nan 8.270 nan 0.000 0.415 37 K N -0.759 119.662 120.400 0.034 0.000 2.020 37 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 37 K C 0.384 177.019 176.600 0.059 0.000 1.050 37 K CA 1.571 57.881 56.287 0.038 0.000 0.929 37 K CB -0.316 32.204 32.500 0.032 0.000 0.714 37 K HN 0.495 nan 8.250 nan 0.000 0.443 38 G N 1.447 110.292 108.800 0.075 0.000 2.919 38 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.225 38 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.225 38 G C -0.716 174.296 174.900 0.187 0.000 1.117 38 G CA -0.408 44.759 45.100 0.111 0.000 1.033 38 G HN 0.137 nan 8.290 nan 0.000 0.532 39 R N -0.991 119.614 120.500 0.175 0.000 2.583 39 R HA 0.524 4.864 4.340 -0.000 0.000 0.268 39 R C 0.841 177.385 176.300 0.406 0.000 1.101 39 R CA -0.857 55.384 56.100 0.234 0.000 1.180 39 R CB 0.266 30.642 30.300 0.127 0.000 1.128 39 R HN 0.367 nan 8.270 nan 0.000 0.568 40 W N 0.253 121.559 121.300 0.009 0.000 3.114 40 W HA 0.222 4.882 4.660 -0.000 0.000 0.279 40 W C 0.150 176.680 176.519 0.018 0.000 1.277 40 W CA -0.038 57.314 57.345 0.011 0.000 1.630 40 W CB 0.244 29.708 29.460 0.005 0.000 1.087 40 W HN 0.177 nan 8.180 nan 0.000 0.637 41 R N 0.510 121.152 120.500 0.236 0.000 2.625 41 R HA 0.233 4.573 4.340 -0.000 0.000 0.286 41 R C 0.771 177.145 176.300 0.123 0.000 1.406 41 R CA -0.288 55.904 56.100 0.153 0.000 1.052 41 R CB 0.909 31.282 30.300 0.122 0.000 1.203 41 R HN -0.063 nan 8.270 nan 0.000 0.502 42 L N 0.087 121.392 121.223 0.136 0.000 2.012 42 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 42 L C 1.276 178.216 176.870 0.115 0.000 1.073 42 L CA 1.533 56.450 54.840 0.129 0.000 0.748 42 L CB -0.156 42.012 42.059 0.181 0.000 0.891 42 L HN 0.433 nan 8.230 nan 0.000 0.431 43 T N -0.852 113.793 114.554 0.151 0.000 2.829 43 T HA 0.445 4.795 4.350 -0.000 0.000 0.280 43 T C -2.418 172.345 174.700 0.106 0.000 0.999 43 T CA -1.900 60.281 62.100 0.136 0.000 0.983 43 T CB 1.459 70.451 68.868 0.205 0.000 0.968 43 T HN -0.188 nan 8.240 nan 0.000 0.446 44 P HA 0.282 nan 4.420 nan 0.000 0.266 44 P C -1.140 176.206 177.300 0.076 0.000 1.186 44 P CA -0.188 62.942 63.100 0.051 0.000 0.767 44 P CB 0.249 31.963 31.700 0.024 0.000 0.820 45 A N 2.044 124.902 122.820 0.063 0.000 2.304 45 A HA 0.550 4.870 4.320 -0.000 0.000 0.301 45 A C -0.664 176.963 177.584 0.072 0.000 1.132 45 A CA -0.375 51.701 52.037 0.066 0.000 0.819 45 A CB 0.675 19.709 19.000 0.055 0.000 1.094 45 A HN 0.348 nan 8.150 nan 0.000 0.492 46 V N 3.588 123.544 119.914 0.069 0.000 2.445 46 V HA 0.251 4.371 4.120 -0.000 0.000 0.283 46 V C 0.113 176.239 176.094 0.053 0.000 1.014 46 V CA -0.473 61.869 62.300 0.070 0.000 0.852 46 V CB 1.177 33.047 31.823 0.078 0.000 1.021 46 V HN 0.921 nan 8.190 nan 0.000 0.435 47 R N 4.101 124.631 120.500 0.049 0.000 3.688 47 R HA 0.422 4.762 4.340 -0.000 0.000 0.194 47 R C 0.016 176.335 176.300 0.032 0.000 1.677 47 R CA 0.052 56.175 56.100 0.037 0.000 1.351 47 R CB 0.091 30.412 30.300 0.035 0.000 1.338 47 R HN 0.663 nan 8.270 nan 0.000 0.731 48 K N 0.000 120.418 120.400 0.030 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.301 56.287 0.024 0.000 0.838 48 K CB 0.000 32.514 32.500 0.024 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543