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 2ebr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPEG SWDCELCLVQ NKADSTKCLA CESAKPGTKS GFKGFDT 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N -0.307 115.397 115.700 0.007 0.000 2.371 2 S HA 0.103 4.578 4.470 0.009 0.000 0.219 2 S C 0.387 174.993 174.600 0.009 0.000 1.040 2 S CA 0.470 58.675 58.200 0.008 0.000 0.958 2 S CB 0.277 63.481 63.200 0.008 0.000 0.860 2 S HN 0.049 8.363 8.310 0.006 0.000 0.487 3 S N 1.012 116.717 115.700 0.008 0.000 2.475 3 S HA 0.083 4.559 4.470 0.010 0.000 0.281 3 S C 0.128 174.733 174.600 0.008 0.000 1.198 3 S CA 0.123 58.328 58.200 0.008 0.000 1.063 3 S CB 0.275 63.480 63.200 0.007 0.000 0.972 3 S HN -0.502 7.812 8.310 0.007 0.000 0.486 4 G N 3.438 112.243 108.800 0.009 0.000 2.487 4 G HA2 -0.230 3.735 3.960 0.009 0.000 0.243 4 G HA3 -0.230 3.734 3.960 0.007 0.000 0.243 4 G C -1.214 173.691 174.900 0.008 0.000 0.918 4 G CA 0.170 45.275 45.100 0.008 0.000 1.260 4 G HN 0.385 8.681 8.290 0.010 0.000 0.408 5 S N 1.678 117.383 115.700 0.009 0.000 2.513 5 S HA 0.132 4.607 4.470 0.008 0.000 0.299 5 S C -0.353 174.253 174.600 0.009 0.000 1.087 5 S CA -0.988 57.217 58.200 0.009 0.000 1.012 5 S CB 1.911 65.117 63.200 0.010 0.000 1.044 5 S HN -0.087 8.229 8.310 0.010 0.000 0.485 6 S N 3.433 119.138 115.700 0.008 0.000 2.555 6 S HA -0.056 4.418 4.470 0.007 0.000 0.293 6 S C -0.090 174.516 174.600 0.010 0.000 1.248 6 S CA 1.232 59.437 58.200 0.008 0.000 1.096 6 S CB 0.188 63.392 63.200 0.007 0.000 0.881 6 S HN 0.309 8.624 8.310 0.007 0.000 0.498 7 G N 5.050 113.856 108.800 0.010 0.000 2.435 7 G HA2 -0.161 3.806 3.960 0.011 0.000 0.603 7 G HA3 -0.161 3.807 3.960 0.014 0.000 0.603 7 G C -3.061 171.847 174.900 0.014 0.000 1.496 7 G CA -0.715 44.392 45.100 0.013 0.000 0.896 7 G HN -0.220 8.075 8.290 0.009 0.000 0.657 8 P HA 0.011 4.438 4.420 0.013 0.000 0.269 8 P C -1.141 176.175 177.300 0.026 0.000 1.252 8 P CA -0.146 62.964 63.100 0.016 0.000 0.780 8 P CB 0.363 32.071 31.700 0.012 0.000 0.829 9 E N 3.322 123.538 120.200 0.027 0.000 2.227 9 E HA 0.165 4.543 4.350 0.045 0.000 0.268 9 E C 0.833 177.459 176.600 0.044 0.000 0.907 9 E CA -0.655 55.768 56.400 0.037 0.000 0.786 9 E CB 1.993 31.712 29.700 0.031 0.000 1.191 9 E HN 0.039 8.412 8.360 0.021 0.000 0.411 10 G N 4.015 112.854 108.800 0.064 0.000 4.240 10 G HA2 -0.311 3.698 3.960 0.081 0.000 0.254 10 G HA3 -0.311 3.683 3.960 0.057 0.000 0.254 10 G C -0.580 174.391 174.900 0.119 0.000 1.712 10 G CA -0.369 44.777 45.100 0.077 0.000 1.374 10 G HN 0.450 8.782 8.290 0.071 0.000 0.631 11 S N 4.300 120.043 115.700 0.071 0.000 2.562 11 S HA -0.006 4.574 4.470 0.051 -0.079 0.281 11 S C -0.697 173.958 174.600 0.091 0.000 1.333 11 S CA 0.792 59.010 58.200 0.029 0.000 1.052 11 S CB 0.492 63.651 63.200 -0.069 0.000 0.884 11 S HN -0.211 8.123 8.310 0.040 0.000 0.506 12 W N 2.961 124.263 121.300 0.004 0.000 2.417 12 W HA 0.203 4.866 4.660 0.004 0.000 0.315 12 W C -1.898 174.623 176.519 0.003 0.000 1.045 12 W CA -2.022 55.325 57.345 0.004 0.000 1.221 12 W CB 0.536 29.998 29.460 0.004 0.000 1.309 12 W HN -0.174 7.819 8.180 -0.313 0.000 0.453 13 D N 5.191 125.644 120.400 0.088 0.000 2.348 13 D HA -0.036 4.507 4.640 -0.161 0.000 0.253 13 D C -0.435 175.934 176.300 0.116 0.000 1.161 13 D CA 0.136 54.130 54.000 -0.009 0.000 0.876 13 D CB 0.623 41.428 40.800 0.010 0.000 1.160 13 D HN 0.004 8.462 8.370 0.145 0.000 0.459 14 C N 4.092 123.407 119.300 0.024 0.000 2.580 14 C HA 0.190 4.859 4.460 0.347 0.000 0.371 14 C C 0.119 175.169 174.990 0.100 0.000 1.308 14 C CA -1.399 57.710 59.018 0.152 0.000 2.428 14 C CB 2.015 29.804 27.740 0.081 0.000 2.529 14 C HN 0.088 8.242 8.230 -0.127 0.000 0.657 15 E N 3.373 123.640 120.200 0.112 0.000 2.332 15 E HA -0.056 4.327 4.350 0.055 0.000 0.202 15 E C 0.342 176.974 176.600 0.053 0.000 0.877 15 E CA 1.293 57.735 56.400 0.070 0.000 0.979 15 E CB 0.562 30.302 29.700 0.068 0.000 0.969 15 E HN 0.192 8.642 8.360 0.149 0.000 0.495 16 L N 0.227 121.489 121.223 0.064 0.000 1.971 16 L HA -0.258 4.105 4.340 0.040 0.000 0.215 16 L C 1.444 178.334 176.870 0.034 0.000 1.072 16 L CA 2.335 57.204 54.840 0.048 0.000 0.758 16 L CB 0.050 42.143 42.059 0.057 0.000 0.889 16 L HN -0.213 8.070 8.230 0.088 0.000 0.433 17 C N -7.127 112.192 119.300 0.032 0.000 2.926 17 C HA 0.090 4.558 4.460 0.014 0.000 0.272 17 C C -0.003 174.990 174.990 0.005 0.000 1.249 17 C CA -1.891 57.136 59.018 0.015 0.000 1.691 17 C CB 0.964 28.709 27.740 0.009 0.000 1.983 17 C HN -0.516 7.740 8.230 0.044 0.000 0.615 18 L N -0.049 121.180 121.223 0.010 0.000 3.548 18 L HA -0.334 4.276 4.340 0.010 -0.264 0.443 18 L C -1.413 175.442 176.870 -0.025 0.000 1.286 18 L CA 0.394 55.234 54.840 0.000 0.000 0.863 18 L CB -2.132 39.928 42.059 0.002 0.000 1.734 18 L HN -0.242 7.860 8.230 0.026 0.143 0.873 19 V N -1.431 118.454 119.914 -0.047 0.000 2.604 19 V HA 0.174 4.251 4.120 -0.072 0.000 0.305 19 V C -0.706 175.290 176.094 -0.164 0.000 1.043 19 V CA -1.755 60.493 62.300 -0.087 0.000 0.888 19 V CB 2.701 34.476 31.823 -0.079 0.000 0.995 19 V HN -0.496 7.672 8.190 -0.037 0.000 0.429 20 Q N 6.143 125.839 119.800 -0.173 0.000 2.454 20 Q HA -0.156 4.141 4.340 -0.277 -0.124 0.247 20 Q C -1.147 174.614 176.000 -0.398 0.000 1.028 20 Q CA 1.219 56.868 55.803 -0.257 0.000 0.910 20 Q CB 0.942 29.575 28.738 -0.174 0.000 1.276 20 Q HN 0.414 8.608 8.270 -0.126 0.000 0.489 21 N N 0.532 118.854 118.700 -0.631 0.000 2.774 21 N HA 0.211 4.669 4.740 -0.469 0.000 0.264 21 N C -1.523 173.632 175.510 -0.592 0.000 1.415 21 N CA -0.719 51.870 53.050 -0.768 0.000 0.815 21 N CB 3.933 41.493 38.487 -1.545 0.000 1.514 21 N HN -0.335 7.669 8.380 -0.628 0.000 0.523 22 K N -0.836 119.373 120.400 -0.319 0.000 2.218 22 K HA 0.137 4.399 4.320 -0.097 0.000 0.276 22 K C 0.084 176.757 176.600 0.121 0.000 1.022 22 K CA -0.460 55.777 56.287 -0.083 0.000 0.946 22 K CB 0.666 33.166 32.500 0.001 0.000 1.000 22 K HN 0.241 8.338 8.250 -0.256 0.000 0.468 23 A N 3.164 126.081 122.820 0.162 0.000 1.859 23 A HA -0.418 4.291 4.320 0.542 -0.064 0.217 23 A C 0.464 178.217 177.584 0.281 0.000 1.198 23 A CA 3.376 55.595 52.037 0.303 0.000 0.629 23 A CB -0.300 18.799 19.000 0.165 0.000 0.830 23 A HN 0.789 8.984 8.150 0.076 0.000 0.446 24 D N -2.579 117.921 120.400 0.167 0.000 2.133 24 D HA -0.275 4.420 4.640 0.092 0.000 0.192 24 D C -0.231 176.162 176.300 0.156 0.000 1.001 24 D CA 1.398 55.471 54.000 0.122 0.000 0.844 24 D CB -1.316 39.532 40.800 0.080 0.000 0.944 24 D HN 0.196 8.643 8.370 0.128 0.000 0.447 25 S N -0.498 115.337 115.700 0.224 0.000 2.558 25 S HA -0.095 4.475 4.470 0.166 0.000 0.293 25 S C 1.300 176.095 174.600 0.325 0.000 1.292 25 S CA 0.361 58.721 58.200 0.265 0.000 1.063 25 S CB 0.895 64.263 63.200 0.282 0.000 0.831 25 S HN -0.123 8.311 8.310 0.206 0.000 0.499 26 T N -0.069 114.574 114.554 0.149 0.000 3.010 26 T HA -0.052 4.179 4.350 -0.198 0.000 0.252 26 T C 0.172 174.841 174.700 -0.052 0.000 1.047 26 T CA 1.999 64.072 62.100 -0.045 0.000 1.140 26 T CB 0.588 69.420 68.868 -0.059 0.000 0.885 26 T HN 0.215 8.532 8.240 0.128 0.000 0.464 27 K N -0.377 120.120 120.400 0.161 0.000 2.168 27 K HA 0.482 4.996 4.320 0.136 -0.113 0.239 27 K C -1.068 175.824 176.600 0.486 0.000 0.999 27 K CA -1.346 55.077 56.287 0.226 0.000 0.900 27 K CB 2.309 34.881 32.500 0.121 0.000 1.111 27 K HN -0.742 7.607 8.250 0.164 0.000 0.452 28 C N -0.840 118.718 119.300 0.430 0.000 2.560 28 C HA 0.241 5.031 4.460 0.200 -0.211 0.334 28 C C 1.907 176.961 174.990 0.107 0.000 1.404 28 C CA -0.172 59.003 59.018 0.262 0.000 2.410 28 C CB 1.255 29.110 27.740 0.191 0.000 2.268 28 C HN -0.039 8.348 8.230 0.327 0.039 0.673 29 L N -0.779 120.454 121.223 0.016 0.000 2.624 29 L HA 0.448 4.804 4.340 0.027 0.000 0.222 29 L C 0.692 177.562 176.870 -0.000 0.000 1.046 29 L CA 2.345 57.187 54.840 0.004 0.000 0.872 29 L CB -0.326 41.716 42.059 -0.028 0.000 1.190 29 L HN 0.191 8.528 8.230 -0.035 -0.128 0.487 30 A N 0.342 123.154 122.820 -0.013 0.000 1.898 30 A HA -0.078 4.236 4.320 -0.009 0.000 0.214 30 A C 0.573 178.161 177.584 0.008 0.000 1.183 30 A CA 2.135 54.167 52.037 -0.009 0.000 0.622 30 A CB 0.133 19.120 19.000 -0.021 0.000 0.824 30 A HN 0.457 8.589 8.150 -0.030 0.000 0.444 31 C N -6.041 113.272 119.300 0.022 0.000 3.019 31 C HA 0.288 4.763 4.460 0.024 0.000 0.295 31 C C -0.070 174.947 174.990 0.045 0.000 1.256 31 C CA -1.195 57.843 59.018 0.033 0.000 1.706 31 C CB 1.309 29.073 27.740 0.039 0.000 2.153 31 C HN -0.316 7.928 8.230 0.024 0.000 0.618 32 E N -1.531 118.706 120.200 0.060 0.000 2.416 32 E HA -0.439 4.133 4.350 0.091 -0.167 0.249 32 E C -0.829 175.818 176.600 0.079 0.000 1.124 32 E CA 0.954 57.397 56.400 0.072 0.000 0.732 32 E CB -2.178 27.551 29.700 0.047 0.000 1.286 32 E HN 0.322 8.717 8.360 0.059 0.000 0.394 33 S N -1.392 114.372 115.700 0.107 0.000 2.713 33 S HA 0.137 4.642 4.470 0.060 0.000 0.277 33 S C -1.309 173.346 174.600 0.091 0.000 1.168 33 S CA -0.648 57.606 58.200 0.090 0.000 0.994 33 S CB 1.878 65.133 63.200 0.093 0.000 1.054 33 S HN -0.593 7.796 8.310 0.132 0.000 0.555 34 A N 0.514 123.354 122.820 0.034 0.000 2.309 34 A HA 0.029 4.325 4.320 -0.040 0.000 0.290 34 A C -0.685 176.837 177.584 -0.103 0.000 1.206 34 A CA -0.692 51.325 52.037 -0.034 0.000 0.850 34 A CB 0.253 19.228 19.000 -0.041 0.000 1.118 34 A HN 0.128 8.296 8.150 0.030 0.000 0.523 35 K N 5.448 125.662 120.400 -0.310 0.000 2.489 35 K HA 0.059 4.099 4.320 -0.466 0.000 0.278 35 K C -1.058 175.336 176.600 -0.344 0.000 1.000 35 K CA -1.675 54.239 56.287 -0.621 0.000 1.012 35 K CB 0.547 32.146 32.500 -1.501 0.000 0.903 35 K HN -0.286 7.774 8.250 -0.316 0.000 0.485 36 P HA 0.029 4.394 4.420 -0.092 0.000 0.270 36 P C -1.038 176.178 177.300 -0.140 0.000 1.242 36 P CA -0.104 62.926 63.100 -0.118 0.000 0.768 36 P CB 0.017 31.695 31.700 -0.036 0.000 0.820 37 G N 3.692 112.423 108.800 -0.116 0.000 2.749 37 G HA2 0.208 4.117 3.960 -0.085 0.000 0.300 37 G HA3 0.208 4.090 3.960 -0.130 0.000 0.300 37 G C -1.749 173.112 174.900 -0.064 0.000 1.352 37 G CA -0.073 44.967 45.100 -0.100 0.000 0.789 37 G HN 0.184 8.414 8.290 -0.100 0.000 0.509 38 T N -3.042 111.481 114.554 -0.052 0.000 2.938 38 T HA 0.276 4.608 4.350 -0.030 0.000 0.285 38 T C -0.989 173.687 174.700 -0.040 0.000 1.028 38 T CA -0.635 61.445 62.100 -0.034 0.000 1.005 38 T CB 1.499 70.359 68.868 -0.014 0.000 1.157 38 T HN -0.168 8.038 8.240 -0.057 0.000 0.550 39 K N 0.797 121.178 120.400 -0.032 0.000 2.126 39 K HA 0.039 4.332 4.320 -0.046 0.000 0.257 39 K C -0.140 176.431 176.600 -0.048 0.000 1.007 39 K CA -0.067 56.196 56.287 -0.040 0.000 0.928 39 K CB 0.993 33.472 32.500 -0.036 0.000 1.013 39 K HN 0.155 8.391 8.250 -0.023 0.000 0.473 40 S N 0.734 116.397 115.700 -0.061 0.000 2.562 40 S HA -0.033 4.393 4.470 -0.074 0.000 0.281 40 S C 0.121 174.646 174.600 -0.124 0.000 1.333 40 S CA 1.416 59.566 58.200 -0.083 0.000 1.052 40 S CB 0.148 63.299 63.200 -0.081 0.000 0.884 40 S HN 0.055 8.330 8.310 -0.058 0.000 0.506 41 G N 3.658 112.343 108.800 -0.191 0.000 3.391 41 G HA2 -0.268 3.338 3.960 -0.590 0.000 0.683 41 G HA3 -0.268 3.505 3.960 -0.311 0.000 0.683 41 G C -1.339 173.393 174.900 -0.280 0.000 1.071 41 G CA -0.452 44.429 45.100 -0.364 0.000 0.904 41 G HN 0.247 8.438 8.290 -0.165 0.000 0.452 42 F N -0.131 119.813 119.950 -0.010 0.000 2.628 42 F HA -0.054 4.469 4.527 -0.006 0.000 0.346 42 F C -0.595 175.203 175.800 -0.004 0.000 1.188 42 F CA -1.614 56.382 58.000 -0.006 0.000 1.376 42 F CB 0.245 39.242 39.000 -0.004 0.000 1.104 42 F HN -0.431 7.333 8.300 -0.894 0.000 0.616 43 K N 0.726 121.304 120.400 0.298 0.000 2.221 43 K HA 0.355 4.791 4.320 0.194 0.000 0.243 43 K C -0.992 175.708 176.600 0.168 0.000 0.968 43 K CA -0.968 55.435 56.287 0.194 0.000 0.846 43 K CB 1.687 34.249 32.500 0.105 0.000 1.141 43 K HN 0.132 8.534 8.250 0.254 0.000 0.434 44 G N 1.355 110.237 108.800 0.136 0.000 2.320 44 G HA2 -0.078 3.952 3.960 0.117 0.000 0.297 44 G HA3 -0.078 3.937 3.960 0.092 0.000 0.297 44 G C -2.442 172.542 174.900 0.140 0.000 1.344 44 G CA -0.528 44.644 45.100 0.120 0.000 0.851 44 G HN -0.293 8.073 8.290 0.128 0.000 0.567 45 F N 1.458 121.418 119.950 0.018 0.000 2.434 45 F HA 0.372 4.911 4.527 0.021 0.000 0.358 45 F C -1.021 174.788 175.800 0.016 0.000 1.136 45 F CA -0.150 57.859 58.000 0.015 0.000 1.157 45 F CB 0.132 39.136 39.000 0.005 0.000 1.167 45 F HN -0.164 8.300 8.300 0.273 0.000 0.539 46 D N 5.738 125.794 120.400 -0.574 0.000 2.602 46 D HA 0.210 4.456 4.640 -0.657 0.000 0.236 46 D C -0.543 175.476 176.300 -0.469 0.000 1.209 46 D CA -0.591 53.097 54.000 -0.520 0.000 0.831 46 D CB 2.329 43.019 40.800 -0.183 0.000 1.478 46 D HN 0.234 8.382 8.370 -0.371 0.000 0.438 47 T N 0.000 114.346 114.554 -0.347 0.000 0.000 47 T HA 0.000 4.217 4.350 -0.222 0.000 0.000 47 T CA 0.000 61.972 62.100 -0.213 0.000 0.000 47 T CB 0.000 68.775 68.868 -0.154 0.000 0.000 47 T HN 0.000 8.053 8.240 -0.312 0.000 0.000