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 2eoz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYSCNVCGK AFVLSAHLNQ HLRVHTQETL SGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.027 115.671 115.700 -0.002 0.000 2.591 2 S HA 0.187 4.656 4.470 -0.002 0.000 0.235 2 S C 0.937 175.535 174.600 -0.003 0.000 1.074 2 S CA -0.277 57.921 58.200 -0.002 0.000 0.925 2 S CB 0.375 63.574 63.200 -0.002 0.000 0.818 2 S HN -0.093 8.215 8.310 -0.002 0.000 0.535 3 S N 2.798 118.496 115.700 -0.003 0.000 2.580 3 S HA 0.147 4.615 4.470 -0.004 0.000 0.274 3 S C 0.934 175.532 174.600 -0.005 0.000 1.329 3 S CA -0.223 57.975 58.200 -0.004 0.000 1.036 3 S CB 0.894 64.091 63.200 -0.004 0.000 0.919 3 S HN -0.410 7.898 8.310 -0.003 0.000 0.515 4 G N 2.200 110.997 108.800 -0.006 0.000 3.048 4 G HA2 0.063 4.019 3.960 -0.007 0.000 0.151 4 G HA3 0.063 4.018 3.960 -0.008 0.000 0.151 4 G C -0.952 173.942 174.900 -0.009 0.000 1.803 4 G CA -0.303 44.793 45.100 -0.007 0.000 1.047 4 G HN 0.076 8.362 8.290 -0.005 0.000 0.513 5 S N 1.721 117.414 115.700 -0.012 0.000 2.423 5 S HA 0.022 4.485 4.470 -0.012 0.000 0.317 5 S C 0.015 174.607 174.600 -0.013 0.000 1.065 5 S CA -0.421 57.771 58.200 -0.014 0.000 1.111 5 S CB 0.163 63.352 63.200 -0.019 0.000 0.968 5 S HN -0.123 8.179 8.310 -0.012 0.000 0.474 6 S N 4.892 120.586 115.700 -0.010 0.000 2.558 6 S HA -0.091 4.374 4.470 -0.008 0.000 0.288 6 S C 0.545 175.139 174.600 -0.010 0.000 1.318 6 S CA 1.132 59.327 58.200 -0.009 0.000 1.056 6 S CB 0.509 63.704 63.200 -0.007 0.000 0.853 6 S HN 0.348 8.652 8.310 -0.010 0.000 0.505 7 G N 2.326 111.121 108.800 -0.009 0.000 2.600 7 G HA2 0.084 4.039 3.960 -0.009 0.000 0.293 7 G HA3 0.084 4.038 3.960 -0.011 0.000 0.293 7 G C -1.905 172.991 174.900 -0.006 0.000 1.408 7 G CA -0.020 45.074 45.100 -0.008 0.000 0.782 7 G HN -0.145 8.140 8.290 -0.007 0.000 0.482 8 T N 0.370 114.922 114.554 -0.004 0.000 2.893 8 T HA 0.135 4.484 4.350 -0.002 0.000 0.293 8 T C 0.362 175.063 174.700 0.001 0.000 1.027 8 T CA -0.349 61.751 62.100 -0.002 0.000 0.988 8 T CB 1.532 70.400 68.868 -0.000 0.000 1.043 8 T HN -0.045 8.192 8.240 -0.005 0.000 0.461 9 G N 3.921 112.721 108.800 0.001 0.000 2.349 9 G HA2 -0.291 3.670 3.960 0.001 0.000 0.223 9 G HA3 -0.291 3.673 3.960 0.006 0.000 0.223 9 G C -0.573 174.330 174.900 0.005 0.000 0.736 9 G CA -0.053 45.049 45.100 0.003 0.000 1.073 9 G HN -0.023 8.267 8.290 -0.000 0.000 0.308 10 E N 2.545 122.746 120.200 0.002 0.000 2.376 10 E HA -0.130 4.222 4.350 0.004 0.000 0.266 10 E C 0.106 176.714 176.600 0.013 0.000 1.009 10 E CA -0.320 56.083 56.400 0.004 0.000 0.902 10 E CB 0.845 30.545 29.700 0.001 0.000 0.972 10 E HN 0.024 8.384 8.360 -0.001 0.000 0.439 11 K N 6.657 127.074 120.400 0.029 0.000 2.527 11 K HA -0.059 4.303 4.320 0.069 0.000 0.278 11 K C -0.723 175.900 176.600 0.038 0.000 0.981 11 K CA -0.657 55.669 56.287 0.065 0.000 1.009 11 K CB -0.274 32.292 32.500 0.110 0.000 0.895 11 K HN 0.242 8.505 8.250 0.022 0.000 0.493 12 P HA -0.097 4.235 4.420 -0.148 0.000 0.219 12 P C -0.495 176.643 177.300 -0.270 0.000 1.150 12 P CA 1.117 64.097 63.100 -0.201 0.000 0.814 12 P CB 0.664 32.139 31.700 -0.375 0.000 0.787 13 Y N -1.064 119.300 120.300 0.107 0.000 2.342 13 Y HA 0.096 4.710 4.550 0.106 0.000 0.334 13 Y C -1.288 174.743 175.900 0.219 0.000 1.067 13 Y CA -0.521 57.669 58.100 0.150 0.000 1.128 13 Y CB 1.404 39.968 38.460 0.174 0.000 1.200 13 Y HN -0.635 7.769 8.280 0.243 0.022 0.464 14 S N 0.948 116.854 115.700 0.344 0.000 2.536 14 S HA 0.305 5.090 4.470 0.351 -0.104 0.271 14 S C -1.685 173.099 174.600 0.306 0.000 1.134 14 S CA -0.629 57.749 58.200 0.297 0.000 0.897 14 S CB 3.066 66.357 63.200 0.152 0.000 1.094 14 S HN 0.237 8.725 8.310 0.296 0.000 0.473 15 C N 4.900 124.415 119.300 0.358 0.000 2.252 15 C HA 0.214 4.866 4.460 0.321 0.000 0.342 15 C C 0.678 175.787 174.990 0.198 0.000 1.110 15 C CA -1.767 57.461 59.018 0.350 0.000 1.581 15 C CB -1.588 26.481 27.740 0.548 0.000 2.087 15 C HN 0.630 8.941 8.230 0.348 0.128 0.500 16 N N 9.360 128.140 118.700 0.134 0.000 2.652 16 N HA -0.043 4.735 4.740 0.063 0.000 0.259 16 N C -1.195 174.323 175.510 0.014 0.000 1.240 16 N CA 0.991 54.081 53.050 0.066 0.000 0.951 16 N CB -1.168 37.351 38.487 0.053 0.000 1.281 16 N HN 0.520 8.986 8.380 0.144 0.000 0.507 17 V N -0.841 119.063 119.914 -0.017 0.000 3.102 17 V HA 0.134 4.165 4.120 -0.148 0.000 0.225 17 V C 0.287 176.271 176.094 -0.183 0.000 1.301 17 V CA 1.700 63.884 62.300 -0.192 0.000 1.308 17 V CB 1.456 32.961 31.823 -0.531 0.000 1.129 17 V HN -0.043 8.064 8.190 0.058 0.118 0.502 18 C N -3.542 115.714 119.300 -0.072 0.000 2.378 18 C HA 0.469 4.923 4.460 -0.011 0.000 0.389 18 C C 0.360 175.399 174.990 0.081 0.000 1.394 18 C CA -0.472 58.569 59.018 0.038 0.000 2.275 18 C CB 2.759 30.617 27.740 0.196 0.000 2.567 18 C HN -0.128 8.120 8.230 0.032 0.000 0.556 19 G N 2.311 111.185 108.800 0.124 0.000 2.327 19 G HA2 -0.181 3.819 3.960 0.067 0.000 0.234 19 G HA3 -0.181 3.810 3.960 0.051 0.000 0.234 19 G C -2.094 172.835 174.900 0.049 0.000 1.884 19 G CA -0.222 44.923 45.100 0.076 0.000 1.132 19 G HN -0.303 8.104 8.290 0.196 0.000 0.633 20 K N -0.010 120.425 120.400 0.058 0.000 2.399 20 K HA 0.465 4.681 4.320 -0.174 0.000 0.260 20 K C -2.105 174.416 176.600 -0.132 0.000 1.049 20 K CA -1.387 54.828 56.287 -0.120 0.000 0.890 20 K CB 3.133 35.470 32.500 -0.272 0.000 1.430 20 K HN -0.489 7.845 8.250 0.139 0.000 0.459 21 A N -0.016 122.502 122.820 -0.503 0.000 2.556 21 A HA 0.499 4.962 4.320 0.059 -0.108 0.294 21 A C -1.738 175.365 177.584 -0.802 0.000 1.091 21 A CA -0.751 51.096 52.037 -0.317 0.000 0.704 21 A CB 2.832 21.745 19.000 -0.145 0.000 1.300 21 A HN 0.228 7.905 8.150 -0.788 0.000 0.406 22 F N -2.725 117.290 119.950 0.109 0.000 2.641 22 F HA 0.256 4.840 4.527 0.095 0.000 0.308 22 F C -0.313 175.631 175.800 0.239 0.000 1.105 22 F CA -0.578 57.505 58.000 0.139 0.000 0.964 22 F CB 3.333 42.401 39.000 0.113 0.000 1.294 22 F HN 0.452 8.961 8.300 0.347 0.000 0.442 23 V N 0.593 120.741 119.914 0.390 0.000 2.407 23 V HA -0.184 4.124 4.120 0.313 0.000 0.245 23 V C -0.150 176.178 176.094 0.390 0.000 1.041 23 V CA 2.167 64.669 62.300 0.338 0.000 1.040 23 V CB 0.379 32.341 31.823 0.231 0.000 0.671 23 V HN 0.512 8.933 8.190 0.386 0.000 0.455 24 L N -4.850 116.429 121.223 0.093 0.000 2.335 24 L HA 0.293 4.595 4.340 -0.063 0.000 0.268 24 L C 0.755 176.837 176.870 -1.313 0.000 1.016 24 L CA -1.694 52.910 54.840 -0.394 0.000 0.805 24 L CB 1.635 43.374 42.059 -0.533 0.000 1.311 24 L HN -0.970 7.397 8.230 0.228 0.000 0.456 25 S N 0.307 115.153 115.700 -1.423 0.000 2.371 25 S HA -0.184 3.182 4.470 -1.840 0.000 0.221 25 S C 1.355 175.600 174.600 -0.592 0.000 1.036 25 S CA 2.666 60.121 58.200 -1.240 0.000 0.965 25 S CB -0.168 62.724 63.200 -0.513 0.000 0.845 25 S HN 0.343 8.157 8.310 -0.827 0.000 0.475 26 A N 1.330 123.881 122.820 -0.448 0.000 1.917 26 A HA -0.327 3.866 4.320 -0.211 0.000 0.219 26 A C 1.573 179.033 177.584 -0.206 0.000 1.182 26 A CA 2.788 54.656 52.037 -0.282 0.000 0.633 26 A CB -1.323 17.532 19.000 -0.242 0.000 0.819 26 A HN 0.395 8.266 8.150 -0.465 0.000 0.448 27 H N -2.324 116.601 119.070 -0.241 0.000 2.353 27 H HA -0.289 4.213 4.556 -0.091 0.000 0.300 27 H C 2.511 177.500 175.328 -0.564 0.000 1.090 27 H CA 2.586 58.526 56.048 -0.179 0.000 1.327 27 H CB -0.262 29.536 29.762 0.060 0.000 1.383 27 H HN 0.093 8.059 8.280 -0.505 0.011 0.508 28 L N -0.906 119.868 121.223 -0.748 0.000 2.017 28 L HA -0.363 2.288 4.340 -2.815 0.000 0.208 28 L C 1.141 177.673 176.870 -0.564 0.000 1.073 28 L CA 3.015 57.124 54.840 -1.219 0.000 0.745 28 L CB -0.403 41.286 42.059 -0.615 0.000 0.894 28 L HN -0.614 7.214 8.230 -0.533 0.082 0.432 29 N N -1.041 117.465 118.700 -0.324 0.000 2.036 29 N HA -0.426 4.231 4.740 -0.137 0.000 0.195 29 N C 2.481 177.907 175.510 -0.141 0.000 1.037 29 N CA 3.291 56.236 53.050 -0.176 0.000 0.855 29 N CB -0.623 37.784 38.487 -0.134 0.000 1.033 29 N HN -0.064 8.114 8.380 -0.338 0.000 0.423 30 Q N -2.636 117.090 119.800 -0.124 0.000 2.173 30 Q HA -0.351 3.955 4.340 -0.056 0.000 0.208 30 Q C 2.359 178.330 176.000 -0.049 0.000 0.989 30 Q CA 2.847 58.614 55.803 -0.061 0.000 0.872 30 Q CB -0.284 28.449 28.738 -0.008 0.000 0.909 30 Q HN -0.349 7.837 8.270 -0.141 0.000 0.420 31 H N 0.280 119.243 119.070 -0.180 0.000 2.284 31 H HA -0.135 4.383 4.556 -0.064 0.000 0.304 31 H C 2.259 177.484 175.328 -0.171 0.000 1.069 31 H CA 2.732 58.710 56.048 -0.117 0.000 1.327 31 H CB 0.151 29.912 29.762 -0.002 0.000 1.387 31 H HN -0.900 7.194 8.280 -0.127 0.110 0.498 32 L N -1.556 119.577 121.223 -0.150 0.000 2.230 32 L HA -0.479 3.900 4.340 0.066 0.000 0.217 32 L C 2.367 179.119 176.870 -0.196 0.000 1.090 32 L CA 3.472 58.257 54.840 -0.091 0.000 0.771 32 L CB -0.983 41.079 42.059 0.006 0.000 0.892 32 L HN 0.321 8.511 8.230 -0.067 0.000 0.438 33 R N -1.232 119.149 120.500 -0.199 0.000 2.112 33 R HA -0.355 3.926 4.340 -0.099 0.000 0.242 33 R C 2.213 178.381 176.300 -0.219 0.000 1.137 33 R CA 2.995 59.000 56.100 -0.158 0.000 0.944 33 R CB -0.225 30.002 30.300 -0.121 0.000 0.857 33 R HN -0.554 7.565 8.270 -0.175 0.046 0.435 34 V N -6.330 113.354 119.914 -0.382 0.000 2.636 34 V HA -0.326 3.659 4.120 -0.225 0.000 0.258 34 V C 0.792 176.687 176.094 -0.332 0.000 1.092 34 V CA 2.802 64.864 62.300 -0.398 0.000 1.110 34 V CB -0.286 31.203 31.823 -0.557 0.000 0.685 34 V HN -0.082 7.849 8.190 -0.432 0.000 0.481 35 H N -2.252 116.739 119.070 -0.131 0.000 2.379 35 H HA 0.241 4.759 4.556 -0.063 0.000 0.308 35 H C 1.503 176.800 175.328 -0.051 0.000 1.047 35 H CA 0.574 56.575 56.048 -0.079 0.000 1.371 35 H CB 0.913 30.632 29.762 -0.071 0.000 1.449 35 H HN -0.087 7.717 8.280 -0.451 0.205 0.564 36 T N 3.781 118.371 114.554 0.061 0.000 3.792 36 T HA 0.025 4.397 4.350 0.037 0.000 0.233 36 T C -1.050 173.648 174.700 -0.003 0.000 0.860 36 T CA 0.001 62.116 62.100 0.025 0.000 0.915 36 T CB -1.663 67.212 68.868 0.012 0.000 1.216 36 T HN -0.092 8.063 8.240 0.037 0.108 0.664 37 Q N 1.349 121.147 119.800 -0.003 0.000 2.356 37 Q HA 0.161 4.492 4.340 -0.015 0.000 0.270 37 Q C -1.102 174.896 176.000 -0.003 0.000 1.058 37 Q CA -1.317 54.478 55.803 -0.013 0.000 0.802 37 Q CB 2.461 31.180 28.738 -0.031 0.000 1.303 37 Q HN -0.348 7.816 8.270 0.013 0.114 0.444 38 E N 3.558 123.755 120.200 -0.004 0.000 2.328 38 E HA 0.012 4.363 4.350 0.002 0.000 0.265 38 E C -0.481 176.118 176.600 -0.001 0.000 1.057 38 E CA 0.787 57.186 56.400 -0.001 0.000 0.916 38 E CB -0.254 29.445 29.700 -0.002 0.000 0.993 38 E HN 0.184 8.539 8.360 -0.008 0.000 0.446 39 T N 2.991 117.547 114.554 0.003 0.000 2.830 39 T HA 0.102 4.453 4.350 0.001 0.000 0.322 39 T C -0.507 174.197 174.700 0.006 0.000 1.501 39 T CA -0.667 61.435 62.100 0.003 0.000 1.036 39 T CB 0.796 69.666 68.868 0.003 0.000 1.379 39 T HN 0.296 8.539 8.240 0.005 0.000 0.493 40 L N 6.652 127.878 121.223 0.005 0.000 2.990 40 L HA 0.433 4.777 4.340 0.006 0.000 0.231 40 L C -0.870 176.005 176.870 0.008 0.000 1.341 40 L CA -0.012 54.832 54.840 0.006 0.000 1.208 40 L CB -2.029 40.033 42.059 0.004 0.000 1.571 40 L HN 0.506 8.738 8.230 0.004 0.000 0.453 41 S N -0.542 115.165 115.700 0.011 0.000 2.620 41 S HA 0.016 4.493 4.470 0.012 0.000 0.234 41 S C 0.123 174.732 174.600 0.015 0.000 1.064 41 S CA -0.042 58.166 58.200 0.015 0.000 0.920 41 S CB 0.792 64.004 63.200 0.020 0.000 0.826 41 S HN 0.001 8.243 8.310 0.012 0.076 0.557 42 G N 0.505 109.315 108.800 0.017 0.000 2.664 42 G HA2 0.290 4.256 3.960 0.010 0.000 0.303 42 G HA3 0.290 4.259 3.960 0.016 0.000 0.303 42 G C -3.128 171.779 174.900 0.011 0.000 1.243 42 G CA -0.206 44.902 45.100 0.014 0.000 0.826 42 G HN -0.212 8.090 8.290 0.019 0.000 0.498 43 P HA 0.207 4.629 4.420 0.003 0.000 0.271 43 P C -0.708 176.594 177.300 0.004 0.000 1.226 43 P CA -0.139 62.962 63.100 0.002 0.000 0.765 43 P CB 0.550 32.247 31.700 -0.005 0.000 0.835 44 S N 2.455 118.160 115.700 0.008 0.000 2.681 44 S HA 0.086 4.570 4.470 0.024 0.000 0.270 44 S C 1.044 175.649 174.600 0.008 0.000 1.209 44 S CA -0.701 57.508 58.200 0.014 0.000 0.988 44 S CB 1.185 64.393 63.200 0.014 0.000 1.006 44 S HN -0.022 8.292 8.310 0.006 0.000 0.558 45 S N 0.640 116.350 115.700 0.016 0.000 2.486 45 S HA 0.032 4.503 4.470 0.002 0.000 0.220 45 S C 0.273 174.879 174.600 0.009 0.000 1.011 45 S CA 0.332 58.539 58.200 0.011 0.000 0.921 45 S CB 0.408 63.621 63.200 0.023 0.000 0.785 45 S HN 0.635 8.961 8.310 0.027 0.000 0.517 46 G N 0.000 108.806 108.800 0.010 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 46 G CA 0.000 45.104 45.100 0.007 0.000 0.502 46 G HN 0.000 8.265 8.290 0.012 0.032 0.925