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_I 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 0.000 175.512 175.510 0.003 0.000 1.280 1 N CA 0.000 53.052 53.050 0.003 0.000 0.885 1 N CB 0.000 38.491 38.487 0.006 0.000 1.341 2 Q N 1.861 121.660 119.800 -0.001 0.000 2.084 2 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 2 Q C 1.040 177.041 176.000 0.002 0.000 0.978 2 Q CA 1.228 57.027 55.803 -0.006 0.000 0.844 2 Q CB 0.216 28.947 28.738 -0.012 0.000 0.898 2 Q HN 0.540 nan 8.270 nan 0.000 0.426 3 K N 0.733 121.136 120.400 0.006 0.000 2.152 3 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 3 K C 2.142 178.756 176.600 0.023 0.000 1.048 3 K CA 1.144 57.439 56.287 0.014 0.000 0.933 3 K CB -0.036 32.471 32.500 0.012 0.000 0.721 3 K HN 0.249 nan 8.250 nan 0.000 0.447 4 Q N 0.814 120.626 119.800 0.020 0.000 2.137 4 Q HA -0.085 4.255 4.340 -0.001 0.000 0.198 4 Q C 2.028 178.051 176.000 0.038 0.000 0.960 4 Q CA 0.848 56.666 55.803 0.026 0.000 0.847 4 Q CB 0.111 28.860 28.738 0.019 0.000 0.915 4 Q HN 0.295 nan 8.270 nan 0.000 0.448 5 I N 0.725 121.314 120.570 0.032 0.000 2.179 5 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 5 I C 2.384 178.547 176.117 0.077 0.000 1.088 5 I CA 1.127 62.453 61.300 0.042 0.000 1.357 5 I CB -0.414 37.594 38.000 0.013 0.000 1.051 5 I HN 0.226 nan 8.210 nan 0.000 0.409 6 A N 0.530 123.385 122.820 0.058 0.000 2.015 6 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 6 A C 2.010 179.694 177.584 0.166 0.000 1.163 6 A CA 1.984 54.079 52.037 0.096 0.000 0.646 6 A CB -0.703 18.322 19.000 0.042 0.000 0.806 6 A HN 0.464 nan 8.150 nan 0.000 0.448 7 N N -0.525 118.236 118.700 0.101 0.000 2.171 7 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 7 N C 1.885 177.440 175.510 0.076 0.000 1.021 7 N CA 1.420 54.517 53.050 0.078 0.000 0.854 7 N CB -0.188 38.327 38.487 0.046 0.000 0.994 7 N HN 0.379 nan 8.380 nan 0.000 0.426 8 Q N -0.282 119.569 119.800 0.085 0.000 2.050 8 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 8 Q C 1.890 177.946 176.000 0.094 0.000 0.980 8 Q CA 1.023 56.870 55.803 0.073 0.000 0.840 8 Q CB -0.775 28.004 28.738 0.068 0.000 0.898 8 Q HN 0.493 nan 8.270 nan 0.000 0.424 9 F N 2.900 122.850 119.950 -0.000 0.000 2.065 9 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 9 F C 1.784 177.584 175.800 -0.000 0.000 1.112 9 F CA 1.713 59.713 58.000 -0.000 0.000 1.212 9 F CB -0.379 38.621 39.000 -0.000 0.000 0.975 9 F HN 0.095 nan 8.300 nan 0.000 0.476 10 N N 0.864 119.561 118.700 -0.005 0.000 2.091 10 N HA -0.225 4.514 4.740 -0.001 0.000 0.193 10 N C 1.819 177.244 175.510 -0.141 0.000 1.021 10 N CA 1.746 54.736 53.050 -0.099 0.000 0.862 10 N CB -0.502 38.009 38.487 0.040 0.000 1.018 10 N HN 0.438 nan 8.380 nan 0.000 0.429 11 K N 0.499 120.850 120.400 -0.083 0.000 2.001 11 K HA 0.022 4.341 4.320 -0.001 0.000 0.208 11 K C 2.111 178.643 176.600 -0.114 0.000 1.048 11 K CA 1.207 57.452 56.287 -0.069 0.000 0.932 11 K CB -0.197 32.282 32.500 -0.034 0.000 0.715 11 K HN 0.141 nan 8.250 nan 0.000 0.437 12 A N 1.650 124.382 122.820 -0.145 0.000 1.892 12 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 12 A C 2.024 179.471 177.584 -0.228 0.000 1.188 12 A CA 1.475 53.413 52.037 -0.166 0.000 0.631 12 A CB -0.569 18.348 19.000 -0.138 0.000 0.822 12 A HN 0.162 nan 8.150 nan 0.000 0.447 13 I N -0.227 120.110 120.570 -0.389 0.000 2.179 13 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 13 I C 2.728 178.736 176.117 -0.180 0.000 1.088 13 I CA 1.845 62.940 61.300 -0.341 0.000 1.357 13 I CB -1.551 36.176 38.000 -0.455 0.000 1.051 13 I HN 0.388 nan 8.210 nan 0.000 0.409 14 S N 0.119 115.730 115.700 -0.149 0.000 2.380 14 S HA -0.276 4.193 4.470 -0.001 0.000 0.229 14 S C 1.981 176.537 174.600 -0.072 0.000 1.043 14 S CA 1.784 59.931 58.200 -0.089 0.000 1.038 14 S CB -0.083 63.075 63.200 -0.070 0.000 0.872 14 S HN 0.523 nan 8.310 nan 0.000 0.456 15 Q N -0.233 119.520 119.800 -0.078 0.000 2.123 15 Q HA 0.074 4.414 4.340 -0.001 0.000 0.199 15 Q C 2.231 178.198 176.000 -0.054 0.000 0.966 15 Q CA 1.358 57.127 55.803 -0.057 0.000 0.845 15 Q CB -0.165 28.540 28.738 -0.054 0.000 0.907 15 Q HN 0.580 nan 8.270 nan 0.000 0.439 16 I N 0.807 121.335 120.570 -0.070 0.000 2.179 16 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 16 I C 2.304 178.393 176.117 -0.047 0.000 1.088 16 I CA 1.278 62.543 61.300 -0.059 0.000 1.357 16 I CB -0.273 37.682 38.000 -0.075 0.000 1.051 16 I HN 0.269 nan 8.210 nan 0.000 0.409 17 Q N 0.374 120.142 119.800 -0.054 0.000 2.077 17 Q HA -0.316 4.023 4.340 -0.001 0.000 0.206 17 Q C 2.170 178.153 176.000 -0.029 0.000 0.989 17 Q CA 2.111 57.891 55.803 -0.039 0.000 0.853 17 Q CB -0.298 28.415 28.738 -0.041 0.000 0.907 17 Q HN 0.507 nan 8.270 nan 0.000 0.418 18 E N 0.214 120.396 120.200 -0.031 0.000 2.153 18 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 18 E C 2.074 178.662 176.600 -0.020 0.000 0.988 18 E CA 1.296 57.682 56.400 -0.024 0.000 0.811 18 E CB 0.059 29.745 29.700 -0.023 0.000 0.746 18 E HN 0.364 nan 8.360 nan 0.000 0.466 19 S N 0.149 115.836 115.700 -0.023 0.000 2.402 19 S HA -0.106 4.363 4.470 -0.001 0.000 0.229 19 S C 2.043 176.634 174.600 -0.015 0.000 1.021 19 S CA 0.602 58.791 58.200 -0.018 0.000 0.974 19 S CB -0.395 62.793 63.200 -0.020 0.000 0.800 19 S HN 0.273 nan 8.310 nan 0.000 0.484 20 L N 1.808 123.022 121.223 -0.016 0.000 2.027 20 L HA -0.056 4.283 4.340 -0.001 0.000 0.206 20 L C 3.242 180.106 176.870 -0.010 0.000 1.074 20 L CA 1.664 56.497 54.840 -0.013 0.000 0.745 20 L CB -1.263 40.788 42.059 -0.013 0.000 0.898 20 L HN 0.583 nan 8.230 nan 0.000 0.433 21 T N -4.986 109.561 114.554 -0.012 0.000 2.951 21 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 21 T C 1.792 176.487 174.700 -0.009 0.000 1.073 21 T CA 1.444 63.539 62.100 -0.009 0.000 1.134 21 T CB -0.521 68.341 68.868 -0.010 0.000 0.884 21 T HN 0.153 nan 8.240 nan 0.000 0.479 22 T N 2.057 116.605 114.554 -0.010 0.000 2.777 22 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 22 T C 2.202 176.898 174.700 -0.007 0.000 1.040 22 T CA 1.853 63.947 62.100 -0.009 0.000 1.141 22 T CB -0.827 68.035 68.868 -0.010 0.000 0.868 22 T HN 0.495 nan 8.240 nan 0.000 0.444 23 T N 1.299 115.848 114.554 -0.007 0.000 2.737 23 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 23 T C 2.314 177.011 174.700 -0.005 0.000 1.038 23 T CA 1.451 63.547 62.100 -0.006 0.000 1.144 23 T CB -0.495 68.369 68.868 -0.006 0.000 0.866 23 T HN 0.368 nan 8.240 nan 0.000 0.434 24 S N 0.468 116.165 115.700 -0.005 0.000 2.359 24 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 24 S C 2.208 176.805 174.600 -0.004 0.000 1.035 24 S CA 2.066 60.263 58.200 -0.004 0.000 1.018 24 S CB -0.783 62.414 63.200 -0.005 0.000 0.876 24 S HN 0.533 nan 8.310 nan 0.000 0.448 25 T N 1.755 116.307 114.554 -0.004 0.000 2.777 25 T HA 0.067 4.417 4.350 -0.001 0.000 0.266 25 T C 2.055 176.752 174.700 -0.004 0.000 1.040 25 T CA 1.287 63.385 62.100 -0.004 0.000 1.141 25 T CB -0.637 68.228 68.868 -0.005 0.000 0.868 25 T HN 0.534 nan 8.240 nan 0.000 0.444 26 A N 0.842 123.659 122.820 -0.004 0.000 1.969 26 A HA 0.094 4.413 4.320 -0.001 0.000 0.218 26 A C 2.255 179.838 177.584 -0.003 0.000 1.169 26 A CA 0.982 53.017 52.037 -0.003 0.000 0.635 26 A CB -0.661 18.337 19.000 -0.004 0.000 0.810 26 A HN 0.461 nan 8.150 nan 0.000 0.445 27 L N -0.990 120.231 121.223 -0.003 0.000 2.072 27 L HA -0.055 4.285 4.340 -0.001 0.000 0.205 27 L C 2.839 179.707 176.870 -0.002 0.000 1.079 27 L CA 0.986 55.825 54.840 -0.002 0.000 0.752 27 L CB -0.741 41.316 42.059 -0.002 0.000 0.906 27 L HN 0.475 nan 8.230 nan 0.000 0.436 28 G N 0.020 108.818 108.800 -0.002 0.000 2.442 28 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 28 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 28 G C 1.685 176.584 174.900 -0.002 0.000 1.141 28 G CA 0.608 45.707 45.100 -0.002 0.000 0.763 28 G HN 0.297 nan 8.290 nan 0.000 0.554 29 K N -0.408 119.991 120.400 -0.002 0.000 2.155 29 K HA 0.173 4.492 4.320 -0.001 0.000 0.203 29 K C 2.445 179.044 176.600 -0.002 0.000 1.052 29 K CA 0.375 56.661 56.287 -0.002 0.000 0.948 29 K CB -0.148 32.351 32.500 -0.002 0.000 0.728 29 K HN 0.256 nan 8.250 nan 0.000 0.448 30 L N 0.888 122.110 121.223 -0.002 0.000 2.023 30 L HA -0.178 4.161 4.340 -0.001 0.000 0.205 30 L C 2.776 179.645 176.870 -0.001 0.000 1.073 30 L CA 1.188 56.028 54.840 -0.002 0.000 0.745 30 L CB -0.418 41.641 42.059 -0.002 0.000 0.900 30 L HN 0.234 nan 8.230 nan 0.000 0.435 31 Q N 0.064 119.864 119.800 -0.001 0.000 2.156 31 Q HA -0.313 4.026 4.340 -0.001 0.000 0.211 31 Q C 1.634 177.634 176.000 -0.001 0.000 0.995 31 Q CA 2.395 58.198 55.803 -0.001 0.000 0.877 31 Q CB -0.010 28.727 28.738 -0.001 0.000 0.920 31 Q HN 0.464 nan 8.270 nan 0.000 0.416 32 D N -0.934 119.465 120.400 -0.001 0.000 2.103 32 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 32 D C 1.970 178.270 176.300 -0.001 0.000 0.978 32 D CA 1.238 55.237 54.000 -0.001 0.000 0.829 32 D CB -0.107 40.692 40.800 -0.001 0.000 0.981 32 D HN 0.152 nan 8.370 nan 0.000 0.464 33 V N 0.665 120.578 119.914 -0.001 0.000 2.358 33 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 33 V C 2.642 178.735 176.094 -0.001 0.000 1.047 33 V CA 0.900 63.199 62.300 -0.001 0.000 1.035 33 V CB -0.421 31.401 31.823 -0.001 0.000 0.658 33 V HN 0.041 nan 8.190 nan 0.000 0.452 34 V N 0.788 120.702 119.914 -0.001 0.000 2.332 34 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 34 V C 2.331 178.424 176.094 -0.001 0.000 1.055 34 V CA 2.232 64.531 62.300 -0.001 0.000 1.038 34 V CB -0.793 31.030 31.823 -0.001 0.000 0.651 34 V HN 0.565 nan 8.190 nan 0.000 0.450 35 N N -0.352 118.348 118.700 -0.001 0.000 2.207 35 N HA -0.113 4.626 4.740 -0.001 0.000 0.182 35 N C 1.923 177.433 175.510 -0.001 0.000 1.020 35 N CA 1.027 54.076 53.050 -0.001 0.000 0.858 35 N CB -0.307 38.180 38.487 -0.001 0.000 0.991 35 N HN 0.557 nan 8.380 nan 0.000 0.427 36 Q N 0.505 120.305 119.800 -0.001 0.000 2.077 36 Q HA -0.103 4.236 4.340 -0.001 0.000 0.206 36 Q C 1.159 177.159 176.000 -0.001 0.000 0.989 36 Q CA 1.275 57.078 55.803 -0.001 0.000 0.853 36 Q CB -0.133 28.605 28.738 -0.001 0.000 0.907 36 Q HN 0.388 nan 8.270 nan 0.000 0.418 37 N N 0.046 118.745 118.700 -0.001 0.000 2.331 37 N HA -0.062 4.677 4.740 -0.001 0.000 0.180 37 N C 1.433 176.943 175.510 -0.001 0.000 1.019 37 N CA 1.133 54.182 53.050 -0.001 0.000 0.881 37 N CB -0.242 38.245 38.487 -0.001 0.000 0.972 37 N HN 0.230 nan 8.380 nan 0.000 0.435 38 A N 1.327 124.147 122.820 -0.000 0.000 1.929 38 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 38 A C 2.161 179.745 177.584 -0.000 0.000 1.176 38 A CA 1.308 53.345 52.037 -0.000 0.000 0.628 38 A CB -0.472 18.528 19.000 -0.000 0.000 0.816 38 A HN 0.445 nan 8.150 nan 0.000 0.444 39 Q N 0.037 119.837 119.800 -0.000 0.000 2.119 39 Q HA 0.128 4.467 4.340 -0.001 0.000 0.201 39 Q C 2.032 178.031 176.000 -0.000 0.000 0.972 39 Q CA 1.576 57.379 55.803 -0.000 0.000 0.847 39 Q CB -0.764 27.974 28.738 -0.000 0.000 0.903 39 Q HN 0.463 nan 8.270 nan 0.000 0.433 40 A N 1.386 124.205 122.820 -0.000 0.000 1.892 40 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 40 A C 2.140 179.724 177.584 -0.000 0.000 1.188 40 A CA 1.668 53.705 52.037 -0.000 0.000 0.631 40 A CB -0.839 18.160 19.000 -0.000 0.000 0.822 40 A HN 0.409 nan 8.150 nan 0.000 0.447 41 L N 0.193 121.416 121.223 -0.000 0.000 2.056 41 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 41 L C 1.761 178.631 176.870 -0.000 0.000 1.078 41 L CA 2.232 57.072 54.840 -0.000 0.000 0.749 41 L CB -0.753 41.306 42.059 -0.000 0.000 0.901 41 L HN 0.325 nan 8.230 nan 0.000 0.433 42 N N -0.987 117.713 118.700 -0.000 0.000 2.244 42 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 42 N C 1.659 177.169 175.510 -0.000 0.000 1.016 42 N CA 1.645 54.695 53.050 -0.000 0.000 0.866 42 N CB -0.360 38.126 38.487 -0.000 0.000 0.980 42 N HN 0.421 nan 8.380 nan 0.000 0.430 43 T N 1.625 116.179 114.554 -0.000 0.000 2.777 43 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 43 T C 1.920 176.620 174.700 -0.000 0.000 1.040 43 T CA 0.404 62.504 62.100 -0.000 0.000 1.141 43 T CB -0.244 68.624 68.868 -0.000 0.000 0.868 43 T HN 0.053 nan 8.240 nan 0.000 0.444 44 L N 1.504 122.726 121.223 -0.000 0.000 2.046 44 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 44 L C 2.444 179.314 176.870 -0.000 0.000 1.077 44 L CA 1.510 56.350 54.840 -0.000 0.000 0.747 44 L CB -0.918 41.141 42.059 -0.000 0.000 0.896 44 L HN 0.085 nan 8.230 nan 0.000 0.432 45 V N -0.228 119.686 119.914 -0.000 0.000 2.343 45 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 45 V C 2.626 178.720 176.094 -0.000 0.000 1.051 45 V CA 2.064 64.364 62.300 -0.000 0.000 1.036 45 V CB -0.659 31.163 31.823 -0.000 0.000 0.654 45 V HN 0.531 nan 8.190 nan 0.000 0.451 46 K N -0.029 120.370 120.400 -0.000 0.000 2.001 46 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 46 K C 2.240 178.840 176.600 -0.000 0.000 1.048 46 K CA 1.724 58.011 56.287 -0.000 0.000 0.932 46 K CB -0.224 32.276 32.500 -0.000 0.000 0.715 46 K HN 0.457 nan 8.250 nan 0.000 0.437 47 Q N 0.199 119.998 119.800 -0.000 0.000 2.124 47 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 47 Q C 2.140 178.139 176.000 -0.000 0.000 0.977 47 Q CA 1.563 57.366 55.803 -0.000 0.000 0.850 47 Q CB -0.029 28.709 28.738 -0.000 0.000 0.901 47 Q HN 0.330 nan 8.270 nan 0.000 0.429 48 L N 0.081 121.304 121.223 -0.000 0.000 2.217 48 L HA -0.055 4.284 4.340 -0.001 0.000 0.211 48 L C 1.054 177.924 176.870 -0.000 0.000 1.107 48 L CA 0.015 54.855 54.840 -0.000 0.000 0.783 48 L CB 0.045 42.104 42.059 -0.000 0.000 0.919 48 L HN 0.036 nan 8.230 nan 0.000 0.442 49 S N 0.000 115.700 115.700 -0.000 0.000 2.498 49 S HA 0.000 4.469 4.470 -0.001 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