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 1zv8_1_C DATA FIRST_RESID 2 DATA SEQUENCE QKQIANQFNK AISQIQESLT TTSTALGKLQ DVVNQNAQAL NTLVKQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 2 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 2 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 3 K N 1.146 121.549 120.400 0.006 0.000 2.155 3 K HA -0.048 4.272 4.320 0.000 0.000 0.203 3 K C 1.696 178.310 176.600 0.022 0.000 1.052 3 K CA 1.101 57.397 56.287 0.014 0.000 0.948 3 K CB 0.295 32.802 32.500 0.012 0.000 0.728 3 K HN 0.260 nan 8.250 nan 0.000 0.448 4 Q N 0.250 120.061 119.800 0.018 0.000 2.084 4 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 4 Q C 2.194 178.214 176.000 0.034 0.000 0.978 4 Q CA 1.172 56.989 55.803 0.023 0.000 0.844 4 Q CB -0.316 28.432 28.738 0.017 0.000 0.898 4 Q HN 0.272 nan 8.270 nan 0.000 0.426 5 I N 1.478 122.064 120.570 0.028 0.000 2.179 5 I HA -0.272 3.898 4.170 0.000 0.000 0.242 5 I C 2.509 178.672 176.117 0.076 0.000 1.088 5 I CA 1.401 62.725 61.300 0.039 0.000 1.357 5 I CB -0.376 37.627 38.000 0.005 0.000 1.051 5 I HN 0.163 nan 8.210 nan 0.000 0.409 6 A N 0.050 122.902 122.820 0.054 0.000 1.930 6 A HA -0.240 4.080 4.320 0.000 0.000 0.217 6 A C 2.063 179.734 177.584 0.145 0.000 1.175 6 A CA 2.195 54.288 52.037 0.093 0.000 0.627 6 A CB -0.955 18.069 19.000 0.040 0.000 0.815 6 A HN 0.495 nan 8.150 nan 0.000 0.443 7 N N -0.606 118.147 118.700 0.089 0.000 2.120 7 N HA -0.176 4.564 4.740 0.000 0.000 0.188 7 N C 1.974 177.529 175.510 0.075 0.000 1.024 7 N CA 1.532 54.626 53.050 0.073 0.000 0.852 7 N CB -0.137 38.376 38.487 0.043 0.000 1.003 7 N HN 0.437 nan 8.380 nan 0.000 0.424 8 Q N -0.365 119.483 119.800 0.080 0.000 2.096 8 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 8 Q C 1.856 177.918 176.000 0.103 0.000 0.982 8 Q CA 1.142 56.991 55.803 0.076 0.000 0.850 8 Q CB -0.552 28.227 28.738 0.068 0.000 0.901 8 Q HN 0.487 nan 8.270 nan 0.000 0.422 9 F N 2.537 122.487 119.950 -0.000 0.000 2.046 9 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 9 F C 1.886 177.686 175.800 -0.000 0.000 1.123 9 F CA 1.566 59.566 58.000 -0.000 0.000 1.199 9 F CB -0.365 38.635 39.000 -0.000 0.000 0.972 9 F HN 0.048 nan 8.300 nan 0.000 0.474 10 N N 0.757 119.518 118.700 0.102 0.000 2.104 10 N HA -0.219 4.521 4.740 0.000 0.000 0.190 10 N C 1.904 177.353 175.510 -0.103 0.000 1.024 10 N CA 1.472 54.504 53.050 -0.029 0.000 0.853 10 N CB -0.500 38.032 38.487 0.075 0.000 1.008 10 N HN 0.410 nan 8.380 nan 0.000 0.424 11 K N 0.589 120.959 120.400 -0.052 0.000 2.026 11 K HA -0.044 4.276 4.320 0.000 0.000 0.208 11 K C 1.890 178.432 176.600 -0.096 0.000 1.048 11 K CA 1.299 57.553 56.287 -0.055 0.000 0.929 11 K CB -0.140 32.348 32.500 -0.020 0.000 0.713 11 K HN 0.097 nan 8.250 nan 0.000 0.439 12 A N 1.856 124.601 122.820 -0.125 0.000 1.883 12 A HA -0.170 4.150 4.320 0.000 0.000 0.217 12 A C 2.087 179.545 177.584 -0.210 0.000 1.186 12 A CA 1.562 53.511 52.037 -0.146 0.000 0.624 12 A CB -0.572 18.339 19.000 -0.148 0.000 0.822 12 A HN 0.333 nan 8.150 nan 0.000 0.444 13 I N -0.034 120.321 120.570 -0.358 0.000 2.226 13 I HA -0.183 3.987 4.170 0.000 0.000 0.245 13 I C 2.782 178.788 176.117 -0.185 0.000 1.100 13 I CA 1.908 62.999 61.300 -0.347 0.000 1.374 13 I CB -1.393 36.298 38.000 -0.514 0.000 1.057 13 I HN 0.455 nan 8.210 nan 0.000 0.413 14 S N 0.495 116.105 115.700 -0.150 0.000 2.359 14 S HA -0.257 4.213 4.470 0.000 0.000 0.224 14 S C 1.983 176.541 174.600 -0.071 0.000 1.035 14 S CA 1.644 59.791 58.200 -0.088 0.000 1.018 14 S CB -0.112 63.048 63.200 -0.066 0.000 0.876 14 S HN 0.504 nan 8.310 nan 0.000 0.448 15 Q N 0.231 119.987 119.800 -0.073 0.000 2.096 15 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 15 Q C 2.268 178.234 176.000 -0.056 0.000 0.982 15 Q CA 1.904 57.674 55.803 -0.056 0.000 0.850 15 Q CB -0.391 28.318 28.738 -0.049 0.000 0.901 15 Q HN 0.624 nan 8.270 nan 0.000 0.422 16 I N 0.713 121.239 120.570 -0.073 0.000 2.208 16 I HA -0.342 3.828 4.170 0.000 0.000 0.245 16 I C 2.380 178.466 176.117 -0.051 0.000 1.097 16 I CA 1.389 62.651 61.300 -0.063 0.000 1.363 16 I CB -0.354 37.598 38.000 -0.079 0.000 1.051 16 I HN 0.284 nan 8.210 nan 0.000 0.413 17 Q N 0.281 120.047 119.800 -0.057 0.000 2.084 17 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 17 Q C 2.240 178.222 176.000 -0.031 0.000 0.978 17 Q CA 1.591 57.369 55.803 -0.042 0.000 0.844 17 Q CB -0.168 28.544 28.738 -0.043 0.000 0.898 17 Q HN 0.494 nan 8.270 nan 0.000 0.426 18 E N 0.314 120.495 120.200 -0.032 0.000 2.077 18 E HA -0.203 4.147 4.350 0.000 0.000 0.193 18 E C 2.112 178.699 176.600 -0.022 0.000 0.989 18 E CA 1.438 57.823 56.400 -0.024 0.000 0.800 18 E CB 0.038 29.724 29.700 -0.024 0.000 0.746 18 E HN 0.339 nan 8.360 nan 0.000 0.452 19 S N 0.861 116.546 115.700 -0.025 0.000 2.370 19 S HA -0.190 4.280 4.470 0.000 0.000 0.226 19 S C 2.182 176.771 174.600 -0.017 0.000 1.033 19 S CA 1.174 59.361 58.200 -0.020 0.000 1.011 19 S CB -0.792 62.394 63.200 -0.022 0.000 0.852 19 S HN 0.312 nan 8.310 nan 0.000 0.457 20 L N 1.862 123.074 121.223 -0.019 0.000 1.990 20 L HA -0.159 4.181 4.340 0.000 0.000 0.213 20 L C 3.316 180.179 176.870 -0.012 0.000 1.072 20 L CA 2.098 56.929 54.840 -0.015 0.000 0.755 20 L CB -1.887 40.163 42.059 -0.015 0.000 0.889 20 L HN 0.643 nan 8.230 nan 0.000 0.432 21 T N -4.744 109.802 114.554 -0.013 0.000 2.821 21 T HA -0.159 4.191 4.350 0.000 0.000 0.267 21 T C 1.815 176.510 174.700 -0.009 0.000 1.046 21 T CA 1.642 63.736 62.100 -0.010 0.000 1.139 21 T CB -0.707 68.154 68.868 -0.011 0.000 0.871 21 T HN 0.194 nan 8.240 nan 0.000 0.454 22 T N 1.993 116.541 114.554 -0.011 0.000 2.684 22 T HA -0.118 4.232 4.350 0.000 0.000 0.267 22 T C 2.210 176.905 174.700 -0.008 0.000 1.036 22 T CA 1.976 64.070 62.100 -0.009 0.000 1.148 22 T CB -0.977 67.884 68.868 -0.011 0.000 0.863 22 T HN 0.523 nan 8.240 nan 0.000 0.436 23 T N 1.403 115.952 114.554 -0.008 0.000 2.708 23 T HA -0.129 4.221 4.350 0.000 0.000 0.266 23 T C 2.342 177.039 174.700 -0.006 0.000 1.037 23 T CA 1.655 63.751 62.100 -0.007 0.000 1.146 23 T CB -0.531 68.332 68.868 -0.008 0.000 0.865 23 T HN 0.485 nan 8.240 nan 0.000 0.435 24 S N 0.411 116.107 115.700 -0.006 0.000 2.382 24 S HA -0.152 4.318 4.470 0.000 0.000 0.228 24 S C 2.178 176.775 174.600 -0.005 0.000 1.027 24 S CA 1.945 60.142 58.200 -0.005 0.000 0.991 24 S CB -0.797 62.400 63.200 -0.005 0.000 0.823 24 S HN 0.476 nan 8.310 nan 0.000 0.469 25 T N 2.075 116.626 114.554 -0.005 0.000 2.708 25 T HA 0.049 4.399 4.350 0.000 0.000 0.266 25 T C 2.145 176.843 174.700 -0.004 0.000 1.037 25 T CA 1.461 63.558 62.100 -0.005 0.000 1.146 25 T CB -0.851 68.014 68.868 -0.005 0.000 0.865 25 T HN 0.603 nan 8.240 nan 0.000 0.435 26 A N 1.016 123.833 122.820 -0.004 0.000 1.940 26 A HA -0.007 4.313 4.320 0.000 0.000 0.219 26 A C 2.282 179.864 177.584 -0.003 0.000 1.176 26 A CA 1.256 53.290 52.037 -0.004 0.000 0.631 26 A CB -0.822 18.175 19.000 -0.004 0.000 0.814 26 A HN 0.489 nan 8.150 nan 0.000 0.446 27 L N -0.859 120.362 121.223 -0.003 0.000 2.093 27 L HA -0.089 4.251 4.340 0.000 0.000 0.208 27 L C 2.825 179.693 176.870 -0.003 0.000 1.085 27 L CA 0.947 55.785 54.840 -0.003 0.000 0.755 27 L CB -0.732 41.325 42.059 -0.003 0.000 0.904 27 L HN 0.486 nan 8.230 nan 0.000 0.435 28 G N 0.074 108.872 108.800 -0.003 0.000 2.418 28 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 28 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 28 G C 1.698 176.596 174.900 -0.002 0.000 1.158 28 G CA 0.614 45.712 45.100 -0.002 0.000 0.771 28 G HN 0.298 nan 8.290 nan 0.000 0.545 29 K N -0.252 120.146 120.400 -0.002 0.000 2.057 29 K HA 0.145 4.465 4.320 0.000 0.000 0.206 29 K C 2.504 179.102 176.600 -0.002 0.000 1.050 29 K CA 0.547 56.833 56.287 -0.002 0.000 0.935 29 K CB -0.259 32.240 32.500 -0.003 0.000 0.715 29 K HN 0.232 nan 8.250 nan 0.000 0.439 30 L N 1.123 122.345 121.223 -0.002 0.000 2.017 30 L HA -0.241 4.099 4.340 0.000 0.000 0.208 30 L C 2.874 179.743 176.870 -0.002 0.000 1.073 30 L CA 1.372 56.211 54.840 -0.002 0.000 0.745 30 L CB -0.362 41.696 42.059 -0.002 0.000 0.894 30 L HN 0.318 nan 8.230 nan 0.000 0.432 31 Q N -0.032 119.767 119.800 -0.002 0.000 2.096 31 Q HA -0.249 4.092 4.340 0.000 0.000 0.204 31 Q C 1.649 177.648 176.000 -0.001 0.000 0.982 31 Q CA 1.966 57.768 55.803 -0.001 0.000 0.850 31 Q CB 0.062 28.799 28.738 -0.001 0.000 0.901 31 Q HN 0.453 nan 8.270 nan 0.000 0.422 32 D N -0.188 120.211 120.400 -0.001 0.000 2.078 32 D HA -0.150 4.490 4.640 0.000 0.000 0.193 32 D C 2.005 178.305 176.300 -0.001 0.000 0.990 32 D CA 1.572 55.571 54.000 -0.001 0.000 0.827 32 D CB -0.344 40.455 40.800 -0.001 0.000 0.975 32 D HN 0.149 nan 8.370 nan 0.000 0.451 33 V N 0.666 120.579 119.914 -0.001 0.000 2.407 33 V HA -0.188 3.932 4.120 0.000 0.000 0.248 33 V C 2.619 178.713 176.094 -0.001 0.000 1.055 33 V CA 0.941 63.240 62.300 -0.001 0.000 1.049 33 V CB -0.411 31.411 31.823 -0.001 0.000 0.662 33 V HN 0.051 nan 8.190 nan 0.000 0.455 34 V N 0.571 120.484 119.914 -0.001 0.000 2.343 34 V HA -0.231 3.889 4.120 0.000 0.000 0.247 34 V C 2.357 178.451 176.094 -0.001 0.000 1.051 34 V CA 2.136 64.435 62.300 -0.001 0.000 1.036 34 V CB -0.794 31.029 31.823 -0.001 0.000 0.654 34 V HN 0.556 nan 8.190 nan 0.000 0.451 35 N N 0.014 118.713 118.700 -0.001 0.000 2.120 35 N HA -0.173 4.567 4.740 0.000 0.000 0.188 35 N C 1.939 177.448 175.510 -0.001 0.000 1.024 35 N CA 1.403 54.452 53.050 -0.001 0.000 0.852 35 N CB -0.312 38.174 38.487 -0.001 0.000 1.003 35 N HN 0.583 nan 8.380 nan 0.000 0.424 36 Q N 0.179 119.979 119.800 -0.001 0.000 2.079 36 Q HA 0.026 4.366 4.340 0.000 0.000 0.200 36 Q C 1.396 177.395 176.000 -0.001 0.000 0.974 36 Q CA 0.888 56.691 55.803 -0.001 0.000 0.840 36 Q CB -0.040 28.698 28.738 -0.001 0.000 0.898 36 Q HN 0.337 nan 8.270 nan 0.000 0.430 37 N N 0.677 119.377 118.700 -0.001 0.000 2.166 37 N HA -0.135 4.605 4.740 0.000 0.000 0.186 37 N C 1.467 176.977 175.510 -0.001 0.000 1.019 37 N CA 1.417 54.467 53.050 -0.001 0.000 0.856 37 N CB -0.328 38.158 38.487 -0.001 0.000 0.993 37 N HN 0.261 nan 8.380 nan 0.000 0.426 38 A N 0.927 123.747 122.820 -0.001 0.000 2.014 38 A HA -0.088 4.232 4.320 0.000 0.000 0.218 38 A C 2.068 179.652 177.584 -0.001 0.000 1.163 38 A CA 0.792 52.829 52.037 -0.001 0.000 0.652 38 A CB -0.227 18.773 19.000 -0.001 0.000 0.808 38 A HN 0.255 nan 8.150 nan 0.000 0.449 39 Q N -0.284 119.516 119.800 -0.001 0.000 2.046 39 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 39 Q C 2.501 178.501 176.000 -0.000 0.000 0.975 39 Q CA 1.449 57.252 55.803 -0.001 0.000 0.836 39 Q CB -0.516 28.222 28.738 -0.001 0.000 0.896 39 Q HN 0.639 nan 8.270 nan 0.000 0.428 40 A N 1.447 124.267 122.820 -0.001 0.000 1.892 40 A HA -0.218 4.102 4.320 0.000 0.000 0.218 40 A C 2.121 179.705 177.584 -0.000 0.000 1.188 40 A CA 1.609 53.646 52.037 -0.001 0.000 0.631 40 A CB -0.732 18.267 19.000 -0.001 0.000 0.822 40 A HN 0.322 nan 8.150 nan 0.000 0.447 41 L N 0.232 121.455 121.223 -0.000 0.000 2.027 41 L HA -0.117 4.224 4.340 0.000 0.000 0.206 41 L C 1.882 178.751 176.870 -0.000 0.000 1.074 41 L CA 2.193 57.033 54.840 -0.000 0.000 0.745 41 L CB -1.027 41.032 42.059 -0.000 0.000 0.898 41 L HN 0.337 nan 8.230 nan 0.000 0.433 42 N N -0.593 118.107 118.700 -0.000 0.000 2.120 42 N HA -0.142 4.598 4.740 0.000 0.000 0.188 42 N C 1.662 177.172 175.510 -0.000 0.000 1.024 42 N CA 2.020 55.070 53.050 -0.000 0.000 0.852 42 N CB -0.534 37.952 38.487 -0.000 0.000 1.003 42 N HN 0.512 nan 8.380 nan 0.000 0.424 43 T N 0.673 115.226 114.554 -0.000 0.000 2.915 43 T HA -0.066 4.284 4.350 0.000 0.000 0.269 43 T C 1.962 176.662 174.700 -0.000 0.000 1.071 43 T CA 0.307 62.406 62.100 -0.000 0.000 1.132 43 T CB -0.283 68.584 68.868 -0.000 0.000 0.878 43 T HN 0.039 nan 8.240 nan 0.000 0.479 44 L N 1.757 122.980 121.223 -0.000 0.000 1.989 44 L HA -0.029 4.311 4.340 0.000 0.000 0.211 44 L C 2.523 179.393 176.870 -0.000 0.000 1.071 44 L CA 1.470 56.309 54.840 -0.000 0.000 0.749 44 L CB -1.110 40.949 42.059 -0.000 0.000 0.890 44 L HN 0.109 nan 8.230 nan 0.000 0.431 45 V N -0.076 119.838 119.914 -0.000 0.000 2.231 45 V HA -0.386 3.734 4.120 0.000 0.000 0.248 45 V C 2.695 178.789 176.094 -0.000 0.000 1.054 45 V CA 2.238 64.538 62.300 -0.000 0.000 1.015 45 V CB -0.657 31.166 31.823 -0.000 0.000 0.638 45 V HN 0.527 nan 8.190 nan 0.000 0.444 46 K N -0.104 120.296 120.400 -0.000 0.000 2.090 46 K HA -0.247 4.073 4.320 0.000 0.000 0.218 46 K C 1.334 177.934 176.600 -0.000 0.000 1.055 46 K CA 1.726 58.013 56.287 -0.000 0.000 0.941 46 K CB -0.331 32.168 32.500 -0.000 0.000 0.722 46 K HN 0.642 nan 8.250 nan 0.000 0.458 47 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 47 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 47 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 47 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 47 Q HN 0.000 nan 8.270 nan 0.000 0.481