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_E DATA FIRST_RESID 1 DATA SEQUENCE NQKQIANQFN KAISQIQESL TTTSTALGKL QDVVNQNAQA LNTLVKQLS 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 0.000 175.510 175.510 0.001 0.000 1.280 1 N CA 0.000 53.051 53.050 0.001 0.000 0.885 1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 2 Q N 0.276 120.073 119.800 -0.004 0.000 2.167 2 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 2 Q C 1.609 177.610 176.000 0.002 0.000 0.970 2 Q CA 1.071 56.869 55.803 -0.008 0.000 0.855 2 Q CB 0.264 28.992 28.738 -0.017 0.000 0.911 2 Q HN 0.253 nan 8.270 nan 0.000 0.438 3 K N 0.523 120.926 120.400 0.005 0.000 2.059 3 K HA -0.303 4.017 4.320 -0.000 0.000 0.212 3 K C 2.177 178.790 176.600 0.022 0.000 1.050 3 K CA 1.912 58.206 56.287 0.012 0.000 0.927 3 K CB -0.033 32.473 32.500 0.010 0.000 0.714 3 K HN 0.113 nan 8.250 nan 0.000 0.447 4 Q N 0.975 120.787 119.800 0.020 0.000 2.083 4 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 4 Q C 1.839 177.862 176.000 0.038 0.000 0.969 4 Q CA 1.170 56.989 55.803 0.026 0.000 0.838 4 Q CB -0.060 28.689 28.738 0.019 0.000 0.900 4 Q HN 0.290 nan 8.270 nan 0.000 0.436 5 I N 0.611 121.201 120.570 0.034 0.000 2.099 5 I HA -0.326 3.844 4.170 -0.000 0.000 0.239 5 I C 2.328 178.492 176.117 0.078 0.000 1.066 5 I CA 1.059 62.386 61.300 0.045 0.000 1.324 5 I CB -0.697 37.314 38.000 0.019 0.000 1.037 5 I HN 0.420 nan 8.210 nan 0.000 0.401 6 A N 0.903 123.754 122.820 0.052 0.000 1.894 6 A HA -0.374 3.946 4.320 -0.000 0.000 0.220 6 A C 2.051 179.727 177.584 0.155 0.000 1.237 6 A CA 2.855 54.941 52.037 0.082 0.000 0.660 6 A CB -1.150 17.874 19.000 0.040 0.000 0.835 6 A HN 0.494 nan 8.150 nan 0.000 0.461 7 N N -0.819 117.938 118.700 0.096 0.000 2.120 7 N HA -0.136 4.603 4.740 -0.000 0.000 0.188 7 N C 1.941 177.497 175.510 0.076 0.000 1.024 7 N CA 1.570 54.666 53.050 0.077 0.000 0.852 7 N CB -0.293 38.221 38.487 0.045 0.000 1.003 7 N HN 0.514 nan 8.380 nan 0.000 0.424 8 Q N -0.708 119.141 119.800 0.082 0.000 2.124 8 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 8 Q C 1.928 177.991 176.000 0.105 0.000 0.977 8 Q CA 0.910 56.757 55.803 0.073 0.000 0.850 8 Q CB -0.527 28.253 28.738 0.069 0.000 0.901 8 Q HN 0.502 nan 8.270 nan 0.000 0.429 9 F N 1.897 121.847 119.950 -0.000 0.000 2.113 9 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 9 F C 1.734 177.534 175.800 -0.000 0.000 1.103 9 F CA 1.445 59.445 58.000 -0.000 0.000 1.248 9 F CB -0.224 38.776 39.000 -0.000 0.000 0.999 9 F HN 0.102 nan 8.300 nan 0.000 0.475 10 N N 0.216 118.961 118.700 0.075 0.000 2.084 10 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 10 N C 1.698 177.144 175.510 -0.107 0.000 1.030 10 N CA 1.387 54.411 53.050 -0.043 0.000 0.849 10 N CB -0.165 38.360 38.487 0.063 0.000 1.012 10 N HN 0.287 nan 8.380 nan 0.000 0.423 11 K N 0.927 121.295 120.400 -0.054 0.000 2.044 11 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 11 K C 2.200 178.743 176.600 -0.095 0.000 1.049 11 K CA 1.434 57.687 56.287 -0.058 0.000 0.927 11 K CB -0.180 32.305 32.500 -0.026 0.000 0.713 11 K HN 0.173 nan 8.250 nan 0.000 0.443 12 A N 1.455 124.198 122.820 -0.129 0.000 1.877 12 A HA -0.167 4.152 4.320 -0.000 0.000 0.216 12 A C 2.073 179.531 177.584 -0.210 0.000 1.186 12 A CA 1.315 53.262 52.037 -0.150 0.000 0.620 12 A CB -0.500 18.418 19.000 -0.137 0.000 0.822 12 A HN 0.122 nan 8.150 nan 0.000 0.443 13 I N 0.145 120.502 120.570 -0.355 0.000 2.208 13 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 13 I C 2.627 178.639 176.117 -0.176 0.000 1.097 13 I CA 1.716 62.816 61.300 -0.332 0.000 1.363 13 I CB -1.557 36.152 38.000 -0.484 0.000 1.051 13 I HN 0.237 nan 8.210 nan 0.000 0.413 14 S N 0.158 115.774 115.700 -0.140 0.000 2.374 14 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 14 S C 1.916 176.474 174.600 -0.070 0.000 1.037 14 S CA 1.410 59.560 58.200 -0.083 0.000 1.024 14 S CB -0.117 63.045 63.200 -0.063 0.000 0.861 14 S HN 0.536 nan 8.310 nan 0.000 0.456 15 Q N -0.317 119.437 119.800 -0.077 0.000 2.137 15 Q HA 0.117 4.457 4.340 -0.000 0.000 0.198 15 Q C 2.092 178.058 176.000 -0.056 0.000 0.960 15 Q CA 0.840 56.609 55.803 -0.057 0.000 0.847 15 Q CB -0.142 28.564 28.738 -0.053 0.000 0.915 15 Q HN 0.516 nan 8.270 nan 0.000 0.448 16 I N 0.750 121.276 120.570 -0.073 0.000 2.353 16 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 16 I C 2.310 178.397 176.117 -0.051 0.000 1.119 16 I CA 1.092 62.354 61.300 -0.063 0.000 1.417 16 I CB -0.064 37.888 38.000 -0.080 0.000 1.078 16 I HN 0.206 nan 8.210 nan 0.000 0.421 17 Q N 0.315 120.080 119.800 -0.057 0.000 2.084 17 Q HA -0.291 4.048 4.340 -0.000 0.000 0.202 17 Q C 2.091 178.072 176.000 -0.032 0.000 0.978 17 Q CA 1.967 57.744 55.803 -0.042 0.000 0.844 17 Q CB -0.135 28.577 28.738 -0.044 0.000 0.898 17 Q HN 0.464 nan 8.270 nan 0.000 0.426 18 E N 0.491 120.672 120.200 -0.033 0.000 2.110 18 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 18 E C 1.891 178.478 176.600 -0.022 0.000 0.988 18 E CA 1.716 58.101 56.400 -0.025 0.000 0.804 18 E CB -0.072 29.612 29.700 -0.025 0.000 0.745 18 E HN 0.309 nan 8.360 nan 0.000 0.458 19 S N 0.129 115.814 115.700 -0.025 0.000 2.383 19 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 19 S C 2.055 176.645 174.600 -0.017 0.000 1.026 19 S CA 1.007 59.195 58.200 -0.020 0.000 0.981 19 S CB -0.535 62.652 63.200 -0.021 0.000 0.818 19 S HN 0.332 nan 8.310 nan 0.000 0.472 20 L N 1.983 123.195 121.223 -0.019 0.000 2.027 20 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 20 L C 3.279 180.142 176.870 -0.012 0.000 1.074 20 L CA 1.677 56.508 54.840 -0.015 0.000 0.745 20 L CB -1.290 40.760 42.059 -0.016 0.000 0.898 20 L HN 0.584 nan 8.230 nan 0.000 0.433 21 T N -4.767 109.780 114.554 -0.013 0.000 2.821 21 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 21 T C 1.826 176.521 174.700 -0.009 0.000 1.046 21 T CA 1.613 63.707 62.100 -0.011 0.000 1.139 21 T CB -0.660 68.201 68.868 -0.011 0.000 0.871 21 T HN 0.172 nan 8.240 nan 0.000 0.454 22 T N 2.016 116.564 114.554 -0.010 0.000 2.708 22 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 22 T C 2.224 176.919 174.700 -0.008 0.000 1.037 22 T CA 1.961 64.055 62.100 -0.009 0.000 1.146 22 T CB -0.939 67.923 68.868 -0.011 0.000 0.865 22 T HN 0.514 nan 8.240 nan 0.000 0.435 23 T N 2.158 116.707 114.554 -0.009 0.000 2.708 23 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 23 T C 2.495 177.191 174.700 -0.006 0.000 1.037 23 T CA 1.645 63.741 62.100 -0.007 0.000 1.146 23 T CB -0.496 68.367 68.868 -0.008 0.000 0.865 23 T HN 0.609 nan 8.240 nan 0.000 0.435 24 S N 1.251 116.947 115.700 -0.006 0.000 2.370 24 S HA -0.160 4.309 4.470 -0.000 0.000 0.226 24 S C 2.173 176.770 174.600 -0.005 0.000 1.033 24 S CA 1.663 59.860 58.200 -0.005 0.000 1.011 24 S CB -1.190 62.007 63.200 -0.005 0.000 0.852 24 S HN 0.433 nan 8.310 nan 0.000 0.457 25 T N 2.654 117.205 114.554 -0.005 0.000 2.746 25 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 25 T C 2.222 176.920 174.700 -0.004 0.000 1.039 25 T CA 1.418 63.515 62.100 -0.005 0.000 1.142 25 T CB -0.824 68.040 68.868 -0.005 0.000 0.866 25 T HN 0.639 nan 8.240 nan 0.000 0.444 26 A N 1.168 123.986 122.820 -0.004 0.000 1.902 26 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 26 A C 2.302 179.884 177.584 -0.003 0.000 1.181 26 A CA 1.190 53.225 52.037 -0.004 0.000 0.623 26 A CB -0.837 18.160 19.000 -0.004 0.000 0.818 26 A HN 0.476 nan 8.150 nan 0.000 0.443 27 L N -0.737 120.484 121.223 -0.003 0.000 2.046 27 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 27 L C 2.845 179.714 176.870 -0.002 0.000 1.077 27 L CA 1.085 55.923 54.840 -0.003 0.000 0.747 27 L CB -0.860 41.198 42.059 -0.003 0.000 0.896 27 L HN 0.505 nan 8.230 nan 0.000 0.432 28 G N 0.034 108.833 108.800 -0.003 0.000 2.440 28 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 28 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 28 G C 1.715 176.613 174.900 -0.002 0.000 1.154 28 G CA 0.638 45.736 45.100 -0.002 0.000 0.767 28 G HN 0.315 nan 8.290 nan 0.000 0.552 29 K N -0.316 120.082 120.400 -0.002 0.000 2.116 29 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 29 K C 2.509 179.108 176.600 -0.002 0.000 1.052 29 K CA 0.367 56.653 56.287 -0.002 0.000 0.952 29 K CB -0.197 32.302 32.500 -0.003 0.000 0.729 29 K HN 0.238 nan 8.250 nan 0.000 0.446 30 L N 1.208 122.430 121.223 -0.002 0.000 2.056 30 L HA -0.201 4.138 4.340 -0.000 0.000 0.207 30 L C 2.855 179.724 176.870 -0.002 0.000 1.078 30 L CA 1.233 56.072 54.840 -0.002 0.000 0.749 30 L CB -0.328 41.730 42.059 -0.002 0.000 0.901 30 L HN 0.288 nan 8.230 nan 0.000 0.433 31 Q N 0.069 119.868 119.800 -0.002 0.000 2.124 31 Q HA -0.244 4.095 4.340 -0.000 0.000 0.202 31 Q C 1.616 177.615 176.000 -0.001 0.000 0.977 31 Q CA 1.867 57.669 55.803 -0.001 0.000 0.850 31 Q CB 0.039 28.776 28.738 -0.001 0.000 0.901 31 Q HN 0.409 nan 8.270 nan 0.000 0.429 32 D N -0.097 120.302 120.400 -0.001 0.000 2.092 32 D HA -0.149 4.490 4.640 -0.000 0.000 0.193 32 D C 1.965 178.264 176.300 -0.001 0.000 0.994 32 D CA 1.512 55.511 54.000 -0.001 0.000 0.828 32 D CB -0.160 40.639 40.800 -0.001 0.000 0.963 32 D HN 0.162 nan 8.370 nan 0.000 0.450 33 V N 0.329 120.242 119.914 -0.001 0.000 2.453 33 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 33 V C 2.590 178.684 176.094 -0.001 0.000 1.048 33 V CA 0.776 63.075 62.300 -0.001 0.000 1.049 33 V CB -0.228 31.594 31.823 -0.001 0.000 0.672 33 V HN 0.049 nan 8.190 nan 0.000 0.457 34 V N 0.831 120.744 119.914 -0.001 0.000 2.407 34 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 34 V C 2.270 178.364 176.094 -0.001 0.000 1.055 34 V CA 2.140 64.439 62.300 -0.001 0.000 1.049 34 V CB -0.742 31.080 31.823 -0.001 0.000 0.662 34 V HN 0.573 nan 8.190 nan 0.000 0.455 35 N N -0.464 118.235 118.700 -0.001 0.000 2.300 35 N HA -0.101 4.638 4.740 -0.000 0.000 0.179 35 N C 1.896 177.406 175.510 -0.001 0.000 1.016 35 N CA 0.869 53.919 53.050 -0.001 0.000 0.876 35 N CB -0.231 38.256 38.487 -0.001 0.000 0.979 35 N HN 0.541 nan 8.380 nan 0.000 0.432 36 Q N 0.302 120.102 119.800 -0.001 0.000 2.124 36 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 36 Q C 0.955 176.954 176.000 -0.001 0.000 0.977 36 Q CA 0.994 56.797 55.803 -0.001 0.000 0.850 36 Q CB 0.035 28.772 28.738 -0.001 0.000 0.901 36 Q HN 0.319 nan 8.270 nan 0.000 0.429 37 N N -0.366 118.334 118.700 -0.001 0.000 2.409 37 N HA -0.023 4.716 4.740 -0.000 0.000 0.179 37 N C 1.129 176.638 175.510 -0.001 0.000 1.032 37 N CA 0.965 54.015 53.050 -0.001 0.000 0.898 37 N CB 0.022 38.508 38.487 -0.001 0.000 0.971 37 N HN 0.208 nan 8.380 nan 0.000 0.441 38 A N 1.118 123.938 122.820 -0.001 0.000 1.935 38 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 38 A C 2.097 179.681 177.584 -0.000 0.000 1.178 38 A CA 0.789 52.826 52.037 -0.001 0.000 0.640 38 A CB -0.356 18.644 19.000 -0.001 0.000 0.825 38 A HN 0.445 nan 8.150 nan 0.000 0.447 39 Q N -0.149 119.650 119.800 -0.001 0.000 2.084 39 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 39 Q C 2.091 178.091 176.000 -0.000 0.000 0.978 39 Q CA 1.565 57.367 55.803 -0.000 0.000 0.844 39 Q CB -0.666 28.072 28.738 -0.001 0.000 0.898 39 Q HN 0.445 nan 8.270 nan 0.000 0.426 40 A N 1.722 124.542 122.820 -0.001 0.000 1.883 40 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 40 A C 2.140 179.724 177.584 -0.000 0.000 1.186 40 A CA 1.491 53.528 52.037 -0.001 0.000 0.624 40 A CB -0.854 18.146 19.000 -0.001 0.000 0.822 40 A HN 0.455 nan 8.150 nan 0.000 0.444 41 L N -0.226 120.997 121.223 -0.000 0.000 1.961 41 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 41 L C 2.159 179.029 176.870 -0.000 0.000 1.072 41 L CA 2.013 56.853 54.840 -0.000 0.000 0.749 41 L CB -0.528 41.531 42.059 -0.000 0.000 0.889 41 L HN 0.352 nan 8.230 nan 0.000 0.432 42 N N -0.311 118.388 118.700 -0.000 0.000 2.258 42 N HA -0.211 4.528 4.740 -0.000 0.000 0.187 42 N C 1.778 177.288 175.510 -0.000 0.000 1.012 42 N CA 1.988 55.037 53.050 -0.000 0.000 0.870 42 N CB -0.633 37.853 38.487 -0.000 0.000 0.977 42 N HN 0.648 nan 8.380 nan 0.000 0.434 43 T N -1.184 113.370 114.554 -0.000 0.000 2.896 43 T HA -0.036 4.313 4.350 -0.000 0.000 0.263 43 T C 1.976 176.676 174.700 -0.000 0.000 1.050 43 T CA 0.466 62.566 62.100 -0.000 0.000 1.140 43 T CB -0.374 68.493 68.868 -0.000 0.000 0.877 43 T HN 0.100 nan 8.240 nan 0.000 0.457 44 L N 1.315 122.538 121.223 -0.000 0.000 2.093 44 L HA 0.168 4.507 4.340 -0.000 0.000 0.208 44 L C 2.498 179.368 176.870 -0.000 0.000 1.085 44 L CA 1.266 56.105 54.840 -0.000 0.000 0.755 44 L CB -0.763 41.296 42.059 -0.000 0.000 0.904 44 L HN 0.150 nan 8.230 nan 0.000 0.435 45 V N 0.119 120.033 119.914 -0.000 0.000 2.358 45 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 45 V C 2.720 178.813 176.094 -0.000 0.000 1.047 45 V CA 2.077 64.377 62.300 -0.000 0.000 1.035 45 V CB -0.692 31.131 31.823 -0.000 0.000 0.658 45 V HN 0.527 nan 8.190 nan 0.000 0.452 46 K N -0.348 120.052 120.400 -0.000 0.000 2.063 46 K HA -0.244 4.075 4.320 -0.000 0.000 0.208 46 K C 2.261 178.861 176.600 -0.000 0.000 1.048 46 K CA 1.796 58.083 56.287 -0.000 0.000 0.928 46 K CB -0.148 32.352 32.500 -0.000 0.000 0.713 46 K HN 0.521 nan 8.250 nan 0.000 0.442 47 Q N 0.258 120.058 119.800 -0.000 0.000 2.135 47 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 47 Q C 2.242 178.242 176.000 -0.000 0.000 0.981 47 Q CA 1.493 57.296 55.803 -0.000 0.000 0.856 47 Q CB -0.059 28.679 28.738 -0.000 0.000 0.902 47 Q HN 0.358 nan 8.270 nan 0.000 0.425 48 L N 0.182 121.404 121.223 -0.000 0.000 2.068 48 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 48 L C 1.393 178.263 176.870 -0.000 0.000 1.076 48 L CA 0.052 54.892 54.840 -0.000 0.000 0.753 48 L CB -0.296 41.763 42.059 -0.000 0.000 0.910 48 L HN 0.030 nan 8.230 nan 0.000 0.439 49 S N 0.000 115.700 115.700 -0.000 0.000 2.498 49 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 49 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 49 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 49 S HN 0.000 nan 8.310 nan 0.000 0.517