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 1q81_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR HWRRNDTDE 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 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 K N 1.485 121.883 120.400 -0.003 0.000 2.449 2 K HA 0.264 4.584 4.320 -0.000 0.000 0.257 2 K C 0.205 176.803 176.600 -0.003 0.000 0.989 2 K CA -0.629 55.655 56.287 -0.004 0.000 0.916 2 K CB 1.917 34.415 32.500 -0.003 0.000 1.136 2 K HN 0.808 nan 8.250 nan 0.000 0.439 3 K N 0.325 120.722 120.400 -0.005 0.000 2.126 3 K HA 0.326 4.646 4.320 -0.000 0.000 0.257 3 K C 0.303 176.901 176.600 -0.003 0.000 1.007 3 K CA -0.449 55.836 56.287 -0.003 0.000 0.928 3 K CB 0.911 33.408 32.500 -0.005 0.000 1.013 3 K HN 0.439 nan 8.250 nan 0.000 0.473 4 S N 0.500 116.199 115.700 -0.002 0.000 2.694 4 S HA 0.130 4.600 4.470 -0.000 0.000 0.278 4 S C 0.963 175.562 174.600 -0.001 0.000 1.152 4 S CA -0.686 57.513 58.200 -0.001 0.000 1.010 4 S CB 1.310 64.510 63.200 -0.000 0.000 1.104 4 S HN 0.838 nan 8.310 nan 0.000 0.547 5 K N -0.217 120.182 120.400 -0.001 0.000 2.167 5 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 5 K C 2.109 178.709 176.600 0.000 0.000 1.052 5 K CA 0.930 57.217 56.287 -0.001 0.000 0.956 5 K CB -0.739 31.761 32.500 -0.001 0.000 0.735 5 K HN 0.681 nan 8.250 nan 0.000 0.451 6 A N 0.704 123.525 122.820 0.001 0.000 1.841 6 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 6 A C 2.184 179.769 177.584 0.002 0.000 1.195 6 A CA 2.065 54.103 52.037 0.002 0.000 0.611 6 A CB -1.168 17.834 19.000 0.002 0.000 0.835 6 A HN 0.367 nan 8.150 nan 0.000 0.443 7 T N -0.165 114.390 114.554 0.002 0.000 2.653 7 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 7 T C 1.998 176.698 174.700 0.001 0.000 1.035 7 T CA 2.064 64.165 62.100 0.002 0.000 1.154 7 T CB -0.271 68.598 68.868 0.001 0.000 0.862 7 T HN 0.593 nan 8.240 nan 0.000 0.441 8 K N 0.877 121.276 120.400 -0.001 0.000 2.063 8 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 8 K C 2.270 178.870 176.600 -0.001 0.000 1.048 8 K CA 1.417 57.702 56.287 -0.002 0.000 0.928 8 K CB -0.040 32.458 32.500 -0.004 0.000 0.713 8 K HN 0.244 nan 8.250 nan 0.000 0.442 9 K N 0.114 120.514 120.400 0.001 0.000 2.009 9 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 9 K C 2.255 178.858 176.600 0.004 0.000 1.049 9 K CA 1.962 58.250 56.287 0.002 0.000 0.929 9 K CB -0.132 32.370 32.500 0.003 0.000 0.714 9 K HN 0.183 nan 8.250 nan 0.000 0.440 10 R N 0.821 121.324 120.500 0.005 0.000 2.073 10 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 10 R C 2.445 178.750 176.300 0.008 0.000 1.134 10 R CA 1.167 57.271 56.100 0.007 0.000 0.952 10 R CB -0.570 29.735 30.300 0.007 0.000 0.850 10 R HN 0.149 nan 8.270 nan 0.000 0.433 11 L N 0.622 121.849 121.223 0.006 0.000 2.081 11 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 11 L C 2.727 179.600 176.870 0.005 0.000 1.080 11 L CA 1.333 56.176 54.840 0.006 0.000 0.754 11 L CB -0.688 41.371 42.059 0.001 0.000 0.893 11 L HN 0.310 nan 8.230 nan 0.000 0.433 12 A N 0.123 122.945 122.820 0.003 0.000 1.877 12 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 12 A C 2.403 179.992 177.584 0.008 0.000 1.186 12 A CA 2.035 54.074 52.037 0.003 0.000 0.620 12 A CB -0.468 18.533 19.000 0.002 0.000 0.822 12 A HN 0.345 nan 8.150 nan 0.000 0.443 13 K N -0.288 120.118 120.400 0.009 0.000 2.032 13 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 13 K C 1.918 178.526 176.600 0.014 0.000 1.048 13 K CA 1.638 57.932 56.287 0.012 0.000 0.927 13 K CB -0.386 32.121 32.500 0.011 0.000 0.712 13 K HN 0.449 nan 8.250 nan 0.000 0.441 14 L N 0.908 122.140 121.223 0.015 0.000 2.081 14 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 14 L C 2.304 179.187 176.870 0.022 0.000 1.080 14 L CA 1.754 56.605 54.840 0.019 0.000 0.754 14 L CB -0.516 41.555 42.059 0.020 0.000 0.893 14 L HN 0.394 nan 8.230 nan 0.000 0.433 15 D N -0.387 120.023 120.400 0.018 0.000 2.178 15 D HA -0.209 4.431 4.640 -0.000 0.000 0.202 15 D C 1.911 178.223 176.300 0.020 0.000 0.974 15 D CA 1.245 55.256 54.000 0.019 0.000 0.841 15 D CB -0.019 40.787 40.800 0.010 0.000 0.953 15 D HN 0.254 nan 8.370 nan 0.000 0.478 16 N N -0.675 118.034 118.700 0.016 0.000 2.171 16 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 16 N C 1.548 177.067 175.510 0.016 0.000 1.021 16 N CA 0.446 53.506 53.050 0.016 0.000 0.854 16 N CB 0.046 38.542 38.487 0.016 0.000 0.994 16 N HN 0.239 nan 8.380 nan 0.000 0.426 17 Q N 0.125 119.934 119.800 0.016 0.000 2.508 17 Q HA -0.054 4.286 4.340 -0.000 0.000 0.214 17 Q C 0.594 176.602 176.000 0.014 0.000 0.979 17 Q CA 0.556 56.367 55.803 0.014 0.000 0.911 17 Q CB -0.252 28.495 28.738 0.016 0.000 0.969 17 Q HN 0.423 nan 8.270 nan 0.000 0.504 18 N N 0.834 119.546 118.700 0.021 0.000 2.295 18 N HA 0.002 4.742 4.740 -0.000 0.000 0.221 18 N C -0.266 175.258 175.510 0.023 0.000 1.129 18 N CA -0.333 52.734 53.050 0.028 0.000 0.836 18 N CB 0.504 39.017 38.487 0.043 0.000 1.040 18 N HN 0.118 nan 8.380 nan 0.000 0.494 19 S N -0.504 115.202 115.700 0.010 0.000 2.738 19 S HA 0.365 4.835 4.470 -0.000 0.000 0.284 19 S C 0.057 174.647 174.600 -0.016 0.000 1.146 19 S CA -0.806 57.396 58.200 0.004 0.000 0.997 19 S CB 2.120 65.323 63.200 0.005 0.000 1.081 19 S HN 0.241 nan 8.310 nan 0.000 0.553 20 R N -0.199 120.286 120.500 -0.025 0.000 2.643 20 R HA 0.557 4.897 4.340 -0.000 0.000 0.272 20 R C -1.108 175.143 176.300 -0.081 0.000 0.995 20 R CA -0.799 55.270 56.100 -0.051 0.000 1.032 20 R CB 0.979 31.254 30.300 -0.043 0.000 1.126 20 R HN 0.598 nan 8.270 nan 0.000 0.505 21 V N 5.727 125.572 119.914 -0.115 0.000 2.458 21 V HA 0.071 4.191 4.120 -0.000 0.000 0.287 21 V C -1.660 174.313 176.094 -0.201 0.000 1.009 21 V CA -0.874 61.323 62.300 -0.171 0.000 1.091 21 V CB 0.182 31.897 31.823 -0.180 0.000 0.960 21 V HN 0.821 nan 8.190 nan 0.000 0.476 22 P HA -0.007 nan 4.420 nan 0.000 0.264 22 P C 0.751 177.868 177.300 -0.305 0.000 1.183 22 P CA 0.275 63.198 63.100 -0.295 0.000 0.763 22 P CB 0.840 32.260 31.700 -0.467 0.000 0.807 23 A N 4.955 127.719 122.820 -0.094 0.000 1.986 23 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 23 A C 1.976 179.577 177.584 0.029 0.000 1.171 23 A CA 1.607 53.631 52.037 -0.021 0.000 0.640 23 A CB -1.481 17.549 19.000 0.051 0.000 0.811 23 A HN 0.854 nan 8.150 nan 0.000 0.451 24 W N -0.671 120.628 121.300 -0.001 0.000 2.467 24 W HA 0.021 4.681 4.660 -0.000 0.000 0.275 24 W C 1.169 177.688 176.519 -0.000 0.000 1.239 24 W CA 1.086 58.431 57.345 -0.000 0.000 1.266 24 W CB -0.978 28.482 29.460 0.000 0.000 1.112 24 W HN 0.096 nan 8.180 nan 0.000 0.576 25 V N 2.419 122.003 119.914 -0.550 0.000 2.548 25 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 25 V C 2.745 178.735 176.094 -0.173 0.000 1.055 25 V CA 1.771 63.771 62.300 -0.500 0.000 1.065 25 V CB -0.616 30.769 31.823 -0.731 0.000 0.681 25 V HN 0.050 nan 8.190 nan 0.000 0.462 26 M N -0.422 119.099 119.600 -0.131 0.000 2.065 26 M HA -0.156 4.324 4.480 -0.000 0.000 0.259 26 M C 2.279 178.576 176.300 -0.005 0.000 1.071 26 M CA 2.020 57.283 55.300 -0.061 0.000 1.109 26 M CB -1.264 31.309 32.600 -0.045 0.000 1.313 26 M HN 0.261 nan 8.290 nan 0.000 0.408 27 L N 0.016 121.260 121.223 0.036 0.000 1.989 27 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 27 L C 2.673 179.587 176.870 0.074 0.000 1.071 27 L CA 1.558 56.435 54.840 0.063 0.000 0.749 27 L CB -0.904 41.213 42.059 0.096 0.000 0.890 27 L HN 0.354 nan 8.230 nan 0.000 0.431 28 K N -0.037 120.434 120.400 0.119 0.000 2.211 28 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 28 K C 1.710 178.353 176.600 0.071 0.000 1.047 28 K CA 1.791 58.155 56.287 0.129 0.000 0.935 28 K CB -0.007 32.639 32.500 0.244 0.000 0.728 28 K HN 0.477 nan 8.250 nan 0.000 0.452 29 T N -2.402 112.173 114.554 0.034 0.000 3.069 29 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 29 T C -0.117 174.590 174.700 0.012 0.000 1.053 29 T CA -0.037 62.072 62.100 0.015 0.000 0.964 29 T CB 0.086 68.946 68.868 -0.012 0.000 1.005 29 T HN 0.176 nan 8.240 nan 0.000 0.532 30 D N 2.034 122.444 120.400 0.017 0.000 2.751 30 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 30 D C 0.198 176.501 176.300 0.005 0.000 1.149 30 D CA 1.624 55.632 54.000 0.013 0.000 0.682 30 D CB -1.343 39.466 40.800 0.015 0.000 1.068 30 D HN 0.847 nan 8.370 nan 0.000 0.429 36 N N 2.592 121.081 118.700 -0.352 0.000 2.558 36 N HA 0.089 4.829 4.740 -0.000 0.000 0.233 36 N C 0.119 175.476 175.510 -0.256 0.000 1.038 36 N CA 0.007 52.898 53.050 -0.266 0.000 0.934 36 N CB 0.564 38.973 38.487 -0.129 0.000 1.175 36 N HN 0.602 nan 8.380 nan 0.000 0.512 37 H N 1.593 120.653 119.070 -0.017 0.000 2.561 37 H HA 0.067 4.623 4.556 0.000 0.000 0.278 37 H C 0.534 175.859 175.328 -0.006 0.000 1.014 37 H CA 0.953 56.993 56.048 -0.012 0.000 1.211 37 H CB 0.601 30.355 29.762 -0.013 0.000 1.365 37 H HN 0.407 nan 8.280 nan 0.000 0.594 38 K N 0.937 121.377 120.400 0.067 0.000 2.440 38 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 38 K C -0.095 176.523 176.600 0.031 0.000 1.025 38 K CA -0.228 56.089 56.287 0.049 0.000 1.135 38 K CB 0.665 33.189 32.500 0.041 0.000 0.856 38 K HN 0.193 nan 8.250 nan 0.000 0.502 39 R N 1.818 122.329 120.500 0.019 0.000 2.522 39 R HA 0.067 4.407 4.340 -0.000 0.000 0.284 39 R C 0.123 176.449 176.300 0.043 0.000 1.032 39 R CA 0.441 56.555 56.100 0.024 0.000 1.049 39 R CB 0.385 30.690 30.300 0.008 0.000 0.956 39 R HN 0.057 nan 8.270 nan 0.000 0.422 40 R N 2.160 122.696 120.500 0.061 0.000 2.513 40 R HA 0.157 4.497 4.340 -0.000 0.000 0.301 40 R C -1.337 175.032 176.300 0.116 0.000 0.968 40 R CA -0.810 55.333 56.100 0.072 0.000 0.872 40 R CB 1.067 31.399 30.300 0.054 0.000 1.177 40 R HN 0.600 nan 8.270 nan 0.000 0.444 41 H N 4.517 123.585 119.070 -0.004 0.000 2.473 41 H HA 0.121 4.677 4.556 -0.000 0.000 0.327 41 H C 0.962 176.273 175.328 -0.028 0.000 1.105 41 H CA -0.520 55.510 56.048 -0.031 0.000 1.280 41 H CB 0.690 30.365 29.762 -0.146 0.000 1.450 41 H HN 0.719 nan 8.280 nan 0.000 0.492 42 W N 4.662 125.622 121.300 -0.566 0.000 2.342 42 W HA -0.157 4.503 4.660 0.000 0.000 0.297 42 W C 1.183 177.552 176.519 -0.250 0.000 1.213 42 W CA 1.040 58.177 57.345 -0.347 0.000 1.251 42 W CB -0.416 28.852 29.460 -0.320 0.000 1.136 42 W HN 0.573 nan 8.180 nan 0.000 0.526 43 R N 0.285 120.067 120.500 -1.197 0.000 2.064 43 R HA -0.000 4.340 4.340 -0.000 0.000 0.221 43 R C 2.690 178.812 176.300 -0.296 0.000 1.136 43 R CA 0.561 56.158 56.100 -0.838 0.000 0.980 43 R CB -0.211 29.300 30.300 -1.315 0.000 0.876 43 R HN -0.208 nan 8.270 nan 0.000 0.437 44 R N 0.752 121.178 120.500 -0.124 0.000 2.092 44 R HA 0.057 4.397 4.340 -0.000 0.000 0.231 44 R C 0.496 176.773 176.300 -0.038 0.000 1.119 44 R CA 0.802 56.869 56.100 -0.056 0.000 0.970 44 R CB -0.525 29.761 30.300 -0.024 0.000 0.864 44 R HN 0.331 nan 8.270 nan 0.000 0.440 45 N N 0.357 119.041 118.700 -0.027 0.000 2.643 45 N HA 0.100 4.840 4.740 -0.000 0.000 0.305 45 N C -0.835 174.674 175.510 -0.001 0.000 1.283 45 N CA -0.314 52.733 53.050 -0.005 0.000 0.946 45 N CB 1.037 39.535 38.487 0.017 0.000 1.149 45 N HN -0.024 nan 8.380 nan 0.000 0.600 46 D N 0.377 120.784 120.400 0.012 0.000 2.891 46 D HA 0.102 4.742 4.640 -0.000 0.000 0.224 46 D C -0.553 175.759 176.300 0.021 0.000 1.321 46 D CA -0.224 53.787 54.000 0.019 0.000 0.929 46 D CB 1.591 42.399 40.800 0.013 0.000 1.551 46 D HN 0.530 nan 8.370 nan 0.000 0.574 47 T N 1.243 115.813 114.554 0.027 0.000 2.732 47 T HA 0.280 4.630 4.350 -0.000 0.000 0.287 47 T C 0.445 175.156 174.700 0.019 0.000 0.993 47 T CA -0.342 61.772 62.100 0.024 0.000 0.966 47 T CB 1.231 70.115 68.868 0.027 0.000 1.047 47 T HN 0.192 nan 8.240 nan 0.000 0.527 48 D N 0.147 120.556 120.400 0.016 0.000 2.478 48 D HA 0.526 5.166 4.640 -0.000 0.000 0.269 48 D C 0.268 176.575 176.300 0.012 0.000 1.232 48 D CA -0.021 53.987 54.000 0.013 0.000 1.059 48 D CB 0.302 41.108 40.800 0.011 0.000 1.104 48 D HN 0.876 nan 8.370 nan 0.000 0.566 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440