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_K DATA FIRST_RESID 1 DATA SEQUENCE NQKQIANQFN KAISQIQESL TTTSTALGKL QDVVNQNAQA LNTLVKQLSS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.513 175.510 0.005 0.000 1.280 1 N CA 0.000 53.053 53.050 0.006 0.000 0.885 1 N CB 0.000 38.491 38.487 0.006 0.000 1.341 2 Q N 1.538 121.338 119.800 -0.001 0.000 2.135 2 Q HA -0.048 4.291 4.340 -0.002 0.000 0.204 2 Q C 1.591 177.592 176.000 0.002 0.000 0.981 2 Q CA 1.338 57.138 55.803 -0.006 0.000 0.856 2 Q CB 0.094 28.824 28.738 -0.013 0.000 0.902 2 Q HN 0.257 nan 8.270 nan 0.000 0.425 3 K N 0.307 120.711 120.400 0.006 0.000 2.057 3 K HA -0.237 4.082 4.320 -0.002 0.000 0.207 3 K C 2.138 178.752 176.600 0.023 0.000 1.049 3 K CA 1.521 57.816 56.287 0.014 0.000 0.931 3 K CB -0.073 32.434 32.500 0.012 0.000 0.714 3 K HN 0.131 nan 8.250 nan 0.000 0.440 4 Q N 1.499 121.312 119.800 0.021 0.000 2.016 4 Q HA -0.100 4.239 4.340 -0.002 0.000 0.200 4 Q C 1.857 177.881 176.000 0.039 0.000 0.978 4 Q CA 1.479 57.297 55.803 0.026 0.000 0.833 4 Q CB -0.221 28.529 28.738 0.020 0.000 0.895 4 Q HN 0.275 nan 8.270 nan 0.000 0.427 5 I N 0.492 121.083 120.570 0.035 0.000 2.286 5 I HA -0.250 3.918 4.170 -0.002 0.000 0.248 5 I C 2.221 178.391 176.117 0.088 0.000 1.115 5 I CA 1.018 62.348 61.300 0.050 0.000 1.392 5 I CB -0.477 37.536 38.000 0.022 0.000 1.065 5 I HN 0.408 nan 8.210 nan 0.000 0.418 6 A N 0.500 123.360 122.820 0.067 0.000 1.968 6 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 6 A C 2.010 179.692 177.584 0.163 0.000 1.169 6 A CA 1.876 53.977 52.037 0.107 0.000 0.638 6 A CB -0.669 18.359 19.000 0.048 0.000 0.812 6 A HN 0.426 nan 8.150 nan 0.000 0.446 7 N N -0.509 118.251 118.700 0.099 0.000 2.142 7 N HA -0.152 4.587 4.740 -0.002 0.000 0.186 7 N C 1.910 177.468 175.510 0.081 0.000 1.023 7 N CA 1.536 54.632 53.050 0.076 0.000 0.852 7 N CB -0.172 38.343 38.487 0.046 0.000 0.998 7 N HN 0.346 nan 8.380 nan 0.000 0.424 8 Q N -0.417 119.438 119.800 0.091 0.000 2.050 8 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 8 Q C 1.921 177.983 176.000 0.103 0.000 0.980 8 Q CA 1.045 56.894 55.803 0.078 0.000 0.840 8 Q CB -0.702 28.081 28.738 0.075 0.000 0.898 8 Q HN 0.514 nan 8.270 nan 0.000 0.424 9 F N 2.165 122.115 119.950 -0.000 0.000 2.095 9 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 9 F C 1.784 177.584 175.800 -0.000 0.000 1.104 9 F CA 1.422 59.422 58.000 -0.000 0.000 1.232 9 F CB -0.126 38.874 39.000 -0.000 0.000 0.987 9 F HN 0.104 nan 8.300 nan 0.000 0.475 10 N N 0.902 119.638 118.700 0.060 0.000 2.069 10 N HA -0.201 4.538 4.740 -0.002 0.000 0.191 10 N C 1.764 177.210 175.510 -0.107 0.000 1.031 10 N CA 1.443 54.471 53.050 -0.037 0.000 0.852 10 N CB -0.582 37.950 38.487 0.075 0.000 1.018 10 N HN 0.276 nan 8.380 nan 0.000 0.423 11 K N 0.670 121.036 120.400 -0.057 0.000 2.049 11 K HA -0.193 4.125 4.320 -0.002 0.000 0.219 11 K C 1.953 178.490 176.600 -0.105 0.000 1.056 11 K CA 2.077 58.326 56.287 -0.063 0.000 0.946 11 K CB -0.380 32.102 32.500 -0.031 0.000 0.723 11 K HN 0.214 nan 8.250 nan 0.000 0.453 12 A N 0.698 123.432 122.820 -0.144 0.000 1.902 12 A HA -0.161 4.157 4.320 -0.002 0.000 0.217 12 A C 2.034 179.479 177.584 -0.232 0.000 1.181 12 A CA 1.557 53.494 52.037 -0.167 0.000 0.623 12 A CB -0.583 18.321 19.000 -0.161 0.000 0.818 12 A HN 0.264 nan 8.150 nan 0.000 0.443 13 I N 0.492 120.831 120.570 -0.385 0.000 2.163 13 I HA -0.191 3.978 4.170 -0.002 0.000 0.243 13 I C 2.578 178.584 176.117 -0.185 0.000 1.085 13 I CA 1.834 62.922 61.300 -0.352 0.000 1.347 13 I CB -1.690 36.018 38.000 -0.487 0.000 1.044 13 I HN 0.235 nan 8.210 nan 0.000 0.408 14 S N 0.451 116.064 115.700 -0.145 0.000 2.383 14 S HA -0.241 4.228 4.470 -0.002 0.000 0.229 14 S C 1.909 176.466 174.600 -0.072 0.000 1.030 14 S CA 1.326 59.474 58.200 -0.087 0.000 1.002 14 S CB -0.306 62.856 63.200 -0.063 0.000 0.829 14 S HN 0.547 nan 8.310 nan 0.000 0.467 15 Q N 0.214 119.968 119.800 -0.078 0.000 2.123 15 Q HA 0.107 4.446 4.340 -0.002 0.000 0.199 15 Q C 2.118 178.083 176.000 -0.059 0.000 0.966 15 Q CA 0.890 56.658 55.803 -0.059 0.000 0.845 15 Q CB -0.262 28.443 28.738 -0.055 0.000 0.907 15 Q HN 0.525 nan 8.270 nan 0.000 0.439 16 I N 0.750 121.273 120.570 -0.079 0.000 2.315 16 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 16 I C 2.259 178.343 176.117 -0.055 0.000 1.117 16 I CA 1.188 62.447 61.300 -0.068 0.000 1.404 16 I CB -0.223 37.724 38.000 -0.087 0.000 1.071 16 I HN 0.249 nan 8.210 nan 0.000 0.419 17 Q N 0.469 120.232 119.800 -0.060 0.000 2.096 17 Q HA -0.298 4.041 4.340 -0.002 0.000 0.204 17 Q C 2.116 178.096 176.000 -0.033 0.000 0.982 17 Q CA 2.106 57.883 55.803 -0.044 0.000 0.850 17 Q CB -0.196 28.516 28.738 -0.044 0.000 0.901 17 Q HN 0.536 nan 8.270 nan 0.000 0.422 18 E N 0.377 120.556 120.200 -0.035 0.000 2.150 18 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 18 E C 1.928 178.515 176.600 -0.023 0.000 0.985 18 E CA 1.421 57.805 56.400 -0.026 0.000 0.814 18 E CB 0.011 29.695 29.700 -0.026 0.000 0.752 18 E HN 0.304 nan 8.360 nan 0.000 0.466 19 S N 0.322 116.007 115.700 -0.026 0.000 2.406 19 S HA -0.074 4.395 4.470 -0.002 0.000 0.228 19 S C 2.018 176.607 174.600 -0.018 0.000 1.020 19 S CA 0.651 58.838 58.200 -0.021 0.000 0.965 19 S CB -0.461 62.725 63.200 -0.023 0.000 0.798 19 S HN 0.312 nan 8.310 nan 0.000 0.488 20 L N 1.940 123.151 121.223 -0.020 0.000 1.976 20 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 20 L C 3.336 180.198 176.870 -0.013 0.000 1.071 20 L CA 1.883 56.714 54.840 -0.016 0.000 0.746 20 L CB -1.679 40.370 42.059 -0.017 0.000 0.890 20 L HN 0.568 nan 8.230 nan 0.000 0.432 21 T N -4.104 110.442 114.554 -0.014 0.000 2.788 21 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 21 T C 1.812 176.506 174.700 -0.010 0.000 1.044 21 T CA 1.778 63.871 62.100 -0.011 0.000 1.139 21 T CB -0.849 68.013 68.868 -0.011 0.000 0.867 21 T HN 0.211 nan 8.240 nan 0.000 0.454 22 T N 2.196 116.744 114.554 -0.011 0.000 2.597 22 T HA -0.182 4.166 4.350 -0.002 0.000 0.267 22 T C 2.212 176.907 174.700 -0.008 0.000 1.053 22 T CA 2.324 64.418 62.100 -0.010 0.000 1.165 22 T CB -1.256 67.605 68.868 -0.011 0.000 0.863 22 T HN 0.574 nan 8.240 nan 0.000 0.427 23 T N 1.476 116.024 114.554 -0.009 0.000 2.624 23 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 23 T C 2.286 176.983 174.700 -0.006 0.000 1.041 23 T CA 1.866 63.961 62.100 -0.007 0.000 1.159 23 T CB -0.720 68.143 68.868 -0.008 0.000 0.863 23 T HN 0.452 nan 8.240 nan 0.000 0.434 24 S N 0.134 115.830 115.700 -0.006 0.000 2.368 24 S HA -0.159 4.310 4.470 -0.002 0.000 0.225 24 S C 2.227 176.824 174.600 -0.005 0.000 1.030 24 S CA 1.974 60.170 58.200 -0.005 0.000 0.999 24 S CB -0.840 62.356 63.200 -0.005 0.000 0.844 24 S HN 0.541 nan 8.310 nan 0.000 0.459 25 T N 2.057 116.608 114.554 -0.005 0.000 2.708 25 T HA 0.001 4.350 4.350 -0.002 0.000 0.266 25 T C 2.090 176.788 174.700 -0.004 0.000 1.037 25 T CA 1.426 63.523 62.100 -0.005 0.000 1.146 25 T CB -0.791 68.074 68.868 -0.005 0.000 0.865 25 T HN 0.569 nan 8.240 nan 0.000 0.435 26 A N 1.117 123.934 122.820 -0.005 0.000 1.908 26 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 26 A C 2.291 179.873 177.584 -0.004 0.000 1.181 26 A CA 1.261 53.295 52.037 -0.004 0.000 0.627 26 A CB -0.865 18.132 19.000 -0.004 0.000 0.818 26 A HN 0.488 nan 8.150 nan 0.000 0.445 27 L N -0.673 120.548 121.223 -0.004 0.000 2.083 27 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 27 L C 2.836 179.705 176.870 -0.003 0.000 1.083 27 L CA 0.950 55.788 54.840 -0.003 0.000 0.752 27 L CB -0.877 41.181 42.059 -0.003 0.000 0.899 27 L HN 0.500 nan 8.230 nan 0.000 0.433 28 G N 0.432 109.230 108.800 -0.003 0.000 2.514 28 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 28 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 28 G C 1.651 176.550 174.900 -0.002 0.000 1.198 28 G CA 0.980 46.078 45.100 -0.002 0.000 0.780 28 G HN 0.326 nan 8.290 nan 0.000 0.565 29 K N -0.038 120.361 120.400 -0.003 0.000 2.057 29 K HA 0.075 4.394 4.320 -0.002 0.000 0.207 29 K C 2.582 179.180 176.600 -0.002 0.000 1.049 29 K CA 0.796 57.081 56.287 -0.002 0.000 0.931 29 K CB -0.348 32.150 32.500 -0.003 0.000 0.714 29 K HN 0.254 nan 8.250 nan 0.000 0.440 30 L N 1.295 122.517 121.223 -0.002 0.000 1.990 30 L HA -0.296 4.043 4.340 -0.002 0.000 0.213 30 L C 2.873 179.742 176.870 -0.002 0.000 1.072 30 L CA 1.503 56.342 54.840 -0.002 0.000 0.755 30 L CB -0.510 41.548 42.059 -0.002 0.000 0.889 30 L HN 0.315 nan 8.230 nan 0.000 0.432 31 Q N -0.053 119.746 119.800 -0.002 0.000 2.047 31 Q HA -0.313 4.026 4.340 -0.002 0.000 0.211 31 Q C 1.853 177.852 176.000 -0.001 0.000 1.005 31 Q CA 2.488 58.290 55.803 -0.001 0.000 0.866 31 Q CB -0.045 28.692 28.738 -0.001 0.000 0.938 31 Q HN 0.445 nan 8.270 nan 0.000 0.414 32 D N -0.974 119.425 120.400 -0.001 0.000 2.117 32 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 32 D C 1.912 178.212 176.300 -0.001 0.000 0.982 32 D CA 1.169 55.168 54.000 -0.001 0.000 0.828 32 D CB -0.066 40.733 40.800 -0.001 0.000 0.967 32 D HN 0.148 nan 8.370 nan 0.000 0.464 33 V N 0.292 120.205 119.914 -0.001 0.000 2.323 33 V HA -0.166 3.953 4.120 -0.002 0.000 0.244 33 V C 2.650 178.743 176.094 -0.001 0.000 1.041 33 V CA 0.804 63.103 62.300 -0.001 0.000 1.025 33 V CB -0.418 31.404 31.823 -0.001 0.000 0.656 33 V HN 0.035 nan 8.190 nan 0.000 0.451 34 V N 1.068 120.981 119.914 -0.001 0.000 2.317 34 V HA -0.319 3.800 4.120 -0.002 0.000 0.251 34 V C 2.326 178.419 176.094 -0.001 0.000 1.065 34 V CA 2.451 64.751 62.300 -0.001 0.000 1.049 34 V CB -0.867 30.955 31.823 -0.001 0.000 0.651 34 V HN 0.578 nan 8.190 nan 0.000 0.450 35 N N -0.563 118.137 118.700 -0.001 0.000 2.250 35 N HA -0.110 4.629 4.740 -0.002 0.000 0.181 35 N C 1.920 177.429 175.510 -0.001 0.000 1.017 35 N CA 1.028 54.077 53.050 -0.001 0.000 0.866 35 N CB -0.296 38.190 38.487 -0.001 0.000 0.985 35 N HN 0.580 nan 8.380 nan 0.000 0.429 36 Q N 0.549 120.348 119.800 -0.001 0.000 2.030 36 Q HA -0.092 4.247 4.340 -0.002 0.000 0.204 36 Q C 1.297 177.296 176.000 -0.001 0.000 0.986 36 Q CA 1.306 57.109 55.803 -0.001 0.000 0.843 36 Q CB -0.119 28.618 28.738 -0.001 0.000 0.904 36 Q HN 0.377 nan 8.270 nan 0.000 0.420 37 N N 0.441 119.140 118.700 -0.001 0.000 2.166 37 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 37 N C 1.548 177.057 175.510 -0.001 0.000 1.019 37 N CA 1.262 54.312 53.050 -0.001 0.000 0.856 37 N CB -0.486 38.001 38.487 -0.001 0.000 0.993 37 N HN 0.254 nan 8.380 nan 0.000 0.426 38 A N 1.429 124.249 122.820 -0.001 0.000 1.865 38 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 38 A C 2.142 179.726 177.584 -0.001 0.000 1.191 38 A CA 1.685 53.721 52.037 -0.001 0.000 0.623 38 A CB -0.753 18.247 19.000 -0.001 0.000 0.826 38 A HN 0.416 nan 8.150 nan 0.000 0.444 39 Q N -0.438 119.362 119.800 -0.001 0.000 2.084 39 Q HA -0.053 4.286 4.340 -0.002 0.000 0.202 39 Q C 2.349 178.349 176.000 -0.000 0.000 0.978 39 Q CA 1.444 57.246 55.803 -0.000 0.000 0.844 39 Q CB -0.463 28.275 28.738 -0.001 0.000 0.898 39 Q HN 0.662 nan 8.270 nan 0.000 0.426 40 A N 1.257 124.077 122.820 -0.001 0.000 1.902 40 A HA -0.140 4.178 4.320 -0.002 0.000 0.217 40 A C 2.058 179.642 177.584 -0.000 0.000 1.181 40 A CA 0.927 52.964 52.037 -0.001 0.000 0.623 40 A CB -0.698 18.301 19.000 -0.001 0.000 0.818 40 A HN 0.387 nan 8.150 nan 0.000 0.443 41 L N -0.340 120.882 121.223 -0.000 0.000 2.046 41 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 41 L C 2.187 179.057 176.870 -0.000 0.000 1.077 41 L CA 1.658 56.498 54.840 -0.000 0.000 0.747 41 L CB -0.483 41.576 42.059 -0.000 0.000 0.896 41 L HN 0.392 nan 8.230 nan 0.000 0.432 42 N N -0.261 118.438 118.700 -0.000 0.000 2.120 42 N HA -0.179 4.560 4.740 -0.002 0.000 0.188 42 N C 1.798 177.308 175.510 -0.000 0.000 1.024 42 N CA 2.124 55.174 53.050 -0.000 0.000 0.852 42 N CB -0.640 37.847 38.487 -0.000 0.000 1.003 42 N HN 0.506 nan 8.380 nan 0.000 0.424 43 T N -0.659 113.895 114.554 -0.000 0.000 2.867 43 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 43 T C 2.008 176.708 174.700 -0.000 0.000 1.057 43 T CA 0.640 62.740 62.100 -0.000 0.000 1.136 43 T CB -0.449 68.418 68.868 -0.000 0.000 0.874 43 T HN 0.072 nan 8.240 nan 0.000 0.466 44 L N 1.824 123.046 121.223 -0.000 0.000 1.994 44 L HA 0.041 4.380 4.340 -0.002 0.000 0.208 44 L C 2.634 179.504 176.870 -0.000 0.000 1.071 44 L CA 1.484 56.323 54.840 -0.000 0.000 0.745 44 L CB -0.908 41.151 42.059 -0.000 0.000 0.892 44 L HN 0.184 nan 8.230 nan 0.000 0.431 45 V N -0.076 119.837 119.914 -0.000 0.000 2.282 45 V HA -0.371 3.748 4.120 -0.002 0.000 0.249 45 V C 2.655 178.749 176.094 -0.000 0.000 1.057 45 V CA 2.311 64.611 62.300 -0.000 0.000 1.032 45 V CB -0.977 30.846 31.823 -0.000 0.000 0.645 45 V HN 0.508 nan 8.190 nan 0.000 0.447 46 K N -0.318 120.082 120.400 -0.000 0.000 2.044 46 K HA -0.255 4.064 4.320 -0.002 0.000 0.210 46 K C 2.339 178.939 176.600 -0.000 0.000 1.049 46 K CA 1.931 58.218 56.287 -0.000 0.000 0.927 46 K CB -0.162 32.338 32.500 -0.000 0.000 0.713 46 K HN 0.581 nan 8.250 nan 0.000 0.443 47 Q N -0.095 119.705 119.800 -0.000 0.000 2.172 47 Q HA -0.068 4.271 4.340 -0.002 0.000 0.200 47 Q C 1.915 177.915 176.000 -0.000 0.000 0.964 47 Q CA 0.942 56.745 55.803 -0.000 0.000 0.855 47 Q CB 0.102 28.840 28.738 -0.000 0.000 0.918 47 Q HN 0.339 nan 8.270 nan 0.000 0.444 48 L N -0.303 120.920 121.223 -0.000 0.000 2.478 48 L HA -0.001 4.338 4.340 -0.002 0.000 0.223 48 L C 1.837 178.707 176.870 -0.000 0.000 1.140 48 L CA 0.373 55.213 54.840 -0.000 0.000 0.842 48 L CB 0.086 42.145 42.059 -0.000 0.000 0.953 48 L HN 0.035 nan 8.230 nan 0.000 0.452 49 S N -1.323 114.377 115.700 -0.000 0.000 2.497 49 S HA 0.104 4.573 4.470 -0.002 0.000 0.221 49 S C 0.833 175.433 174.600 -0.000 0.000 1.037 49 S CA 0.293 58.493 58.200 -0.000 0.000 0.920 49 S CB 0.379 63.579 63.200 -0.000 0.000 0.800 49 S HN 0.560 nan 8.310 nan 0.000 0.505 50 S N 0.000 115.700 115.700 -0.000 0.000 0.000 50 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 50 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 50 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 50 S HN 0.000 nan 8.310 nan 0.000 0.000