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 2eim_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 174.963 175.328 -0.608 0.000 0.993 2 H CA 0.000 55.781 56.048 -0.445 0.000 1.023 2 H CB 0.000 29.575 29.762 -0.311 0.000 1.292 3 Y N 0.806 121.186 120.300 0.133 0.000 2.659 3 Y HA 0.463 5.013 4.550 0.000 0.000 0.333 3 Y C 0.383 176.302 175.900 0.031 0.000 1.064 3 Y CA -1.086 57.038 58.100 0.040 0.000 1.141 3 Y CB 0.683 39.151 38.460 0.012 0.000 1.316 3 Y HN 0.128 nan 8.280 nan 0.000 0.509 4 E N 1.584 121.892 120.200 0.180 0.000 2.442 4 E HA 0.030 4.380 4.350 0.000 0.000 0.262 4 E C -0.888 175.754 176.600 0.070 0.000 1.004 4 E CA 0.292 56.741 56.400 0.083 0.000 0.928 4 E CB 0.420 30.145 29.700 0.042 0.000 0.937 4 E HN 0.591 nan 8.360 nan 0.000 0.446 5 E N -0.141 120.080 120.200 0.036 0.000 2.277 5 E HA 0.640 4.990 4.350 0.000 0.000 0.266 5 E C -0.038 176.560 176.600 -0.003 0.000 0.901 5 E CA -0.748 55.665 56.400 0.021 0.000 0.782 5 E CB 1.946 31.659 29.700 0.022 0.000 1.228 5 E HN 0.622 nan 8.360 nan 0.000 0.424 6 G N 1.675 110.469 108.800 -0.011 0.000 2.592 6 G HA2 -0.141 3.819 3.960 0.000 0.000 0.684 6 G HA3 -0.141 3.819 3.960 0.000 0.000 0.684 6 G C -2.833 172.044 174.900 -0.038 0.000 1.291 6 G CA -1.373 43.714 45.100 -0.021 0.000 0.891 6 G HN 0.380 nan 8.290 nan 0.000 0.544 7 P HA 0.320 nan 4.420 nan 0.000 0.258 7 P C 1.081 178.338 177.300 -0.072 0.000 1.172 7 P CA 2.418 65.488 63.100 -0.050 0.000 0.762 7 P CB 0.338 32.016 31.700 -0.038 0.000 0.764 8 G N 2.820 111.556 108.800 -0.106 0.000 2.155 8 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 8 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 8 G C 0.948 175.748 174.900 -0.167 0.000 0.983 8 G CA 0.085 45.091 45.100 -0.156 0.000 0.676 8 G HN 0.492 nan 8.290 nan 0.000 0.528 9 K N -0.061 120.261 120.400 -0.131 0.000 2.464 9 K HA 0.113 4.433 4.320 0.000 0.000 0.206 9 K C 1.456 177.992 176.600 -0.107 0.000 1.186 9 K CA 0.732 56.956 56.287 -0.106 0.000 0.990 9 K CB 0.079 32.549 32.500 -0.051 0.000 1.003 9 K HN 0.562 nan 8.250 nan 0.000 0.562 10 N N 1.692 120.324 118.700 -0.113 0.000 2.322 10 N HA 0.043 4.783 4.740 0.000 0.000 0.216 10 N C 0.406 175.830 175.510 -0.144 0.000 1.144 10 N CA -0.189 52.804 53.050 -0.094 0.000 0.830 10 N CB -0.389 38.066 38.487 -0.053 0.000 1.034 10 N HN 0.254 nan 8.380 nan 0.000 0.484 11 I N -3.615 116.807 120.570 -0.247 0.000 2.569 11 I HA 0.496 4.666 4.170 0.000 0.000 0.296 11 I C -1.909 174.014 176.117 -0.323 0.000 1.028 11 I CA -2.338 58.749 61.300 -0.356 0.000 1.082 11 I CB 2.330 39.859 38.000 -0.784 0.000 1.264 11 I HN -0.328 nan 8.210 nan 0.000 0.429 12 P HA 0.053 nan 4.420 nan 0.000 0.247 12 P C -0.421 176.908 177.300 0.048 0.000 1.225 12 P CA 0.636 63.711 63.100 -0.042 0.000 0.768 12 P CB -0.403 31.308 31.700 0.019 0.000 1.020 13 F N -2.612 117.264 119.950 -0.124 0.000 2.620 13 F HA 0.727 5.254 4.527 0.000 0.000 0.320 13 F C -0.249 175.495 175.800 -0.094 0.000 1.069 13 F CA -1.734 56.191 58.000 -0.124 0.000 0.953 13 F CB 0.894 39.788 39.000 -0.176 0.000 1.322 13 F HN -0.379 nan 8.300 nan 0.000 0.479 14 S N 0.297 116.035 115.700 0.062 0.000 2.508 14 S HA 0.535 5.005 4.470 0.000 0.000 0.284 14 S C 0.119 174.734 174.600 0.026 0.000 1.192 14 S CA -0.278 57.905 58.200 -0.029 0.000 1.070 14 S CB 1.244 64.444 63.200 0.001 0.000 1.004 14 S HN 1.070 nan 8.310 nan 0.000 0.493 15 V N 2.584 122.461 119.914 -0.062 0.000 3.176 15 V HA 0.446 4.566 4.120 0.000 0.000 0.332 15 V C 1.340 177.407 176.094 -0.045 0.000 1.414 15 V CA -0.039 62.244 62.300 -0.028 0.000 1.133 15 V CB -0.060 31.727 31.823 -0.062 0.000 1.088 15 V HN 0.730 nan 8.190 nan 0.000 0.473 16 E N 1.955 122.133 120.200 -0.037 0.000 2.150 16 E HA -0.076 4.274 4.350 0.000 0.000 0.193 16 E C 0.969 177.552 176.600 -0.028 0.000 0.985 16 E CA 1.011 57.392 56.400 -0.031 0.000 0.814 16 E CB 0.066 29.753 29.700 -0.020 0.000 0.752 16 E HN 0.743 nan 8.360 nan 0.000 0.466 17 N N -0.272 118.416 118.700 -0.020 0.000 2.442 17 N HA 0.035 4.775 4.740 0.000 0.000 0.274 17 N C 0.331 175.784 175.510 -0.096 0.000 1.002 17 N CA -0.119 52.916 53.050 -0.025 0.000 0.910 17 N CB 1.075 39.591 38.487 0.048 0.000 1.244 17 N HN 0.087 nan 8.380 nan 0.000 0.492 18 K N 2.479 122.715 120.400 -0.274 0.000 2.209 18 K HA -0.071 4.249 4.320 0.000 0.000 0.204 18 K C 0.908 177.212 176.600 -0.493 0.000 1.048 18 K CA 1.002 57.010 56.287 -0.465 0.000 0.940 18 K CB -0.000 32.068 32.500 -0.720 0.000 0.729 18 K HN 0.518 nan 8.250 nan 0.000 0.451 19 W N 1.252 122.566 121.300 0.024 0.000 2.443 19 W HA 0.172 4.832 4.660 -0.000 0.000 0.296 19 W C 2.657 179.188 176.519 0.020 0.000 1.202 19 W CA -0.095 57.262 57.345 0.020 0.000 1.312 19 W CB -0.016 29.453 29.460 0.016 0.000 1.120 19 W HN -0.038 nan 8.180 nan 0.000 0.536 20 R N 0.755 121.371 120.500 0.194 0.000 2.092 20 R HA -0.172 4.168 4.340 0.000 0.000 0.231 20 R C 2.163 178.507 176.300 0.074 0.000 1.119 20 R CA 1.411 57.583 56.100 0.120 0.000 0.970 20 R CB -0.695 29.657 30.300 0.087 0.000 0.864 20 R HN 0.190 nan 8.270 nan 0.000 0.440 21 L N 1.215 122.463 121.223 0.042 0.000 2.042 21 L HA -0.193 4.147 4.340 0.000 0.000 0.210 21 L C 2.102 178.979 176.870 0.012 0.000 1.076 21 L CA 1.583 56.439 54.840 0.026 0.000 0.749 21 L CB -0.710 41.349 42.059 0.001 0.000 0.893 21 L HN 0.213 nan 8.230 nan 0.000 0.432 22 L N -0.077 121.169 121.223 0.038 0.000 2.017 22 L HA -0.117 4.223 4.340 0.000 0.000 0.208 22 L C 2.548 179.469 176.870 0.086 0.000 1.073 22 L CA 2.197 57.084 54.840 0.079 0.000 0.745 22 L CB -1.214 40.951 42.059 0.176 0.000 0.894 22 L HN 0.316 nan 8.230 nan 0.000 0.432 23 A N -0.946 121.933 122.820 0.099 0.000 1.908 23 A HA -0.228 4.092 4.320 0.000 0.000 0.218 23 A C 2.224 179.830 177.584 0.036 0.000 1.181 23 A CA 2.158 54.240 52.037 0.075 0.000 0.627 23 A CB -0.542 18.506 19.000 0.079 0.000 0.818 23 A HN 0.483 nan 8.150 nan 0.000 0.445 24 M N -0.961 118.642 119.600 0.005 0.000 2.086 24 M HA -0.111 4.369 4.480 0.000 0.000 0.261 24 M C 2.358 178.598 176.300 -0.100 0.000 1.067 24 M CA 1.629 56.896 55.300 -0.055 0.000 1.116 24 M CB -1.217 31.326 32.600 -0.095 0.000 1.348 24 M HN 0.462 nan 8.290 nan 0.000 0.407 25 M N -1.143 118.389 119.600 -0.114 0.000 2.159 25 M HA -0.168 4.312 4.480 0.000 0.000 0.263 25 M C 2.130 178.463 176.300 0.055 0.000 1.063 25 M CA 1.501 56.728 55.300 -0.121 0.000 1.110 25 M CB -0.731 31.849 32.600 -0.033 0.000 1.374 25 M HN 0.254 nan 8.290 nan 0.000 0.411 26 T N 1.262 115.868 114.554 0.087 0.000 2.746 26 T HA -0.086 4.264 4.350 0.000 0.000 0.267 26 T C 1.788 176.551 174.700 0.105 0.000 1.039 26 T CA 1.135 63.307 62.100 0.120 0.000 1.142 26 T CB -0.200 68.725 68.868 0.096 0.000 0.866 26 T HN 0.285 nan 8.240 nan 0.000 0.444 27 L N -0.350 120.913 121.223 0.067 0.000 2.005 27 L HA -0.017 4.323 4.340 0.000 0.000 0.207 27 L C 2.223 179.133 176.870 0.067 0.000 1.072 27 L CA 1.322 56.196 54.840 0.056 0.000 0.744 27 L CB -0.598 41.483 42.059 0.036 0.000 0.895 27 L HN 0.218 nan 8.230 nan 0.000 0.433 28 F N 0.774 120.623 119.950 -0.168 0.000 2.011 28 F HA -0.315 4.212 4.527 0.000 0.000 0.296 28 F C 2.274 177.968 175.800 -0.178 0.000 1.144 28 F CA 1.780 59.613 58.000 -0.277 0.000 1.185 28 F CB -0.689 37.961 39.000 -0.584 0.000 0.961 28 F HN -0.133 nan 8.300 nan 0.000 0.485 29 F N 0.005 119.990 119.950 0.058 0.000 2.186 29 F HA -0.032 4.495 4.527 0.000 0.000 0.299 29 F C 2.659 178.458 175.800 -0.002 0.000 1.090 29 F CA 0.656 58.621 58.000 -0.059 0.000 1.307 29 F CB -1.169 37.847 39.000 0.027 0.000 1.019 29 F HN 0.127 nan 8.300 nan 0.000 0.489 30 G N 0.055 108.989 108.800 0.223 0.000 2.440 30 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 30 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 30 G C 1.759 176.762 174.900 0.172 0.000 1.154 30 G CA 1.212 46.427 45.100 0.192 0.000 0.767 30 G HN 0.443 nan 8.290 nan 0.000 0.552 31 S N 0.722 116.469 115.700 0.079 0.000 2.356 31 S HA 0.035 4.505 4.470 0.000 0.000 0.223 31 S C 2.524 177.155 174.600 0.052 0.000 1.032 31 S CA 1.642 59.861 58.200 0.032 0.000 1.005 31 S CB -1.013 62.170 63.200 -0.028 0.000 0.867 31 S HN 0.459 nan 8.310 nan 0.000 0.449 32 G N 0.236 109.046 108.800 0.017 0.000 2.432 32 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 32 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 32 G C 1.197 176.207 174.900 0.184 0.000 1.135 32 G CA 0.775 45.898 45.100 0.038 0.000 0.767 32 G HN 0.510 nan 8.290 nan 0.000 0.550 33 F N 2.166 122.170 119.950 0.090 0.000 2.206 33 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 33 F C 2.638 178.620 175.800 0.304 0.000 1.090 33 F CA 0.869 58.969 58.000 0.166 0.000 1.323 33 F CB -0.202 38.885 39.000 0.146 0.000 1.028 33 F HN 0.190 nan 8.300 nan 0.000 0.492 34 A N 0.053 123.049 122.820 0.293 0.000 2.119 34 A HA 0.161 4.481 4.320 0.000 0.000 0.216 34 A C 2.353 180.178 177.584 0.403 0.000 1.152 34 A CA 1.070 53.314 52.037 0.345 0.000 0.708 34 A CB -1.309 17.883 19.000 0.320 0.000 0.805 34 A HN 0.432 nan 8.150 nan 0.000 0.460 35 A N 1.068 124.008 122.820 0.200 0.000 1.873 35 A HA -0.109 4.211 4.320 0.000 0.000 0.218 35 A C 0.283 177.927 177.584 0.100 0.000 1.193 35 A CA 2.041 54.158 52.037 0.135 0.000 0.629 35 A CB -1.762 17.264 19.000 0.044 0.000 0.826 35 A HN 0.442 nan 8.150 nan 0.000 0.447 36 P HA -0.147 nan 4.420 nan 0.000 0.215 36 P C 1.087 178.229 177.300 -0.263 0.000 1.157 36 P CA 1.188 64.159 63.100 -0.215 0.000 0.868 36 P CB -0.248 31.204 31.700 -0.413 0.000 0.788 37 F N -2.433 117.453 119.950 -0.106 0.000 2.192 37 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 37 F C 1.937 177.568 175.800 -0.282 0.000 1.079 37 F CA 1.292 59.166 58.000 -0.209 0.000 1.303 37 F CB -1.005 37.824 39.000 -0.285 0.000 1.024 37 F HN -0.112 nan 8.300 nan 0.000 0.494 38 F N -0.918 119.085 119.950 0.088 0.000 2.446 38 F HA 0.081 4.608 4.527 0.000 0.000 0.292 38 F C 2.142 177.974 175.800 0.054 0.000 1.096 38 F CA 0.411 58.451 58.000 0.066 0.000 1.438 38 F CB -0.506 38.523 39.000 0.048 0.000 1.107 38 F HN -0.161 nan 8.300 nan 0.000 0.546 39 I N -0.833 119.834 120.570 0.161 0.000 2.315 39 I HA -0.238 3.932 4.170 0.000 0.000 0.248 39 I C 2.187 178.367 176.117 0.106 0.000 1.117 39 I CA 0.756 62.130 61.300 0.122 0.000 1.404 39 I CB -0.412 37.615 38.000 0.046 0.000 1.071 39 I HN -0.079 nan 8.210 nan 0.000 0.419 40 V N 0.942 120.861 119.914 0.007 0.000 2.270 40 V HA -0.280 3.840 4.120 0.000 0.000 0.245 40 V C 2.646 178.733 176.094 -0.011 0.000 1.043 40 V CA 2.038 64.318 62.300 -0.034 0.000 1.014 40 V CB -0.759 31.001 31.823 -0.104 0.000 0.645 40 V HN 0.444 nan 8.190 nan 0.000 0.447 41 R N -0.412 120.075 120.500 -0.022 0.000 2.105 41 R HA -0.278 4.062 4.340 0.000 0.000 0.239 41 R C 2.351 178.684 176.300 0.056 0.000 1.135 41 R CA 2.405 58.493 56.100 -0.021 0.000 0.967 41 R CB -0.516 29.725 30.300 -0.098 0.000 0.861 41 R HN 0.743 nan 8.270 nan 0.000 0.442 42 H N 0.385 119.467 119.070 0.019 0.000 2.293 42 H HA -0.065 4.491 4.556 0.000 0.000 0.300 42 H C 1.896 177.229 175.328 0.008 0.000 1.082 42 H CA 2.061 58.128 56.048 0.031 0.000 1.308 42 H CB -0.077 29.713 29.762 0.046 0.000 1.375 42 H HN 0.194 nan 8.280 nan 0.000 0.495 43 Q N 0.008 119.740 119.800 -0.113 0.000 2.291 43 Q HA -0.070 4.270 4.340 0.000 0.000 0.206 43 Q C 2.456 178.373 176.000 -0.138 0.000 0.976 43 Q CA 0.983 56.676 55.803 -0.183 0.000 0.875 43 Q CB 0.058 28.758 28.738 -0.063 0.000 0.927 43 Q HN 0.563 nan 8.270 nan 0.000 0.450 44 L N -0.570 120.598 121.223 -0.090 0.000 2.270 44 L HA -0.011 4.329 4.340 0.000 0.000 0.210 44 L C 1.892 178.722 176.870 -0.067 0.000 1.104 44 L CA 0.341 55.141 54.840 -0.067 0.000 0.804 44 L CB -0.049 41.982 42.059 -0.047 0.000 0.937 44 L HN 0.135 nan 8.230 nan 0.000 0.450 45 L N -0.712 120.465 121.223 -0.077 0.000 2.592 45 L HA -0.005 4.335 4.340 0.000 0.000 0.227 45 L C 2.032 178.853 176.870 -0.082 0.000 1.127 45 L CA 0.327 55.133 54.840 -0.056 0.000 0.884 45 L CB -0.010 42.042 42.059 -0.011 0.000 1.065 45 L HN 0.171 nan 8.230 nan 0.000 0.457 46 K N 0.021 120.334 120.400 -0.146 0.000 2.166 46 K HA 0.067 4.387 4.320 0.000 0.000 0.201 46 K C 0.560 177.111 176.600 -0.081 0.000 1.052 46 K CA 0.570 56.775 56.287 -0.136 0.000 0.969 46 K CB 0.518 32.889 32.500 -0.215 0.000 0.761 46 K HN 0.009 nan 8.250 nan 0.000 0.459 47 K N 0.000 120.353 120.400 -0.078 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 47 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543