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 3cme_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.274 176.300 -0.043 0.000 0.893 4 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 4 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 5 E N 2.579 122.748 120.200 -0.050 0.000 2.277 5 E HA 0.229 4.579 4.350 -0.000 0.000 0.274 5 E C -0.794 175.801 176.600 -0.008 0.000 1.022 5 E CA -0.622 55.766 56.400 -0.020 0.000 0.853 5 E CB 1.388 31.074 29.700 -0.023 0.000 1.086 5 E HN 0.560 nan 8.360 nan 0.000 0.397 6 C N 4.324 123.642 119.300 0.029 0.000 2.632 6 C HA 0.085 4.545 4.460 -0.000 0.000 0.415 6 C C 1.086 176.094 174.990 0.030 0.000 1.332 6 C CA -0.466 58.586 59.018 0.056 0.000 1.874 6 C CB -0.516 27.293 27.740 0.114 0.000 2.596 6 C HN 0.767 nan 8.230 nan 0.000 0.590 7 D N 2.408 122.809 120.400 0.001 0.000 2.378 7 D HA -0.048 4.592 4.640 -0.000 0.000 0.222 7 D C 0.759 177.081 176.300 0.036 0.000 0.980 7 D CA 1.320 55.310 54.000 -0.017 0.000 0.907 7 D CB 0.174 40.939 40.800 -0.058 0.000 0.899 7 D HN 0.855 nan 8.370 nan 0.000 0.527 8 Y N 0.437 120.686 120.300 -0.086 0.000 2.893 8 Y HA -0.036 4.514 4.550 -0.000 0.000 0.195 8 Y C 2.408 178.286 175.900 -0.035 0.000 0.964 8 Y CA 0.512 58.596 58.100 -0.026 0.000 1.596 8 Y CB -0.707 37.806 38.460 0.090 0.000 1.247 8 Y HN 0.081 nan 8.280 nan 0.000 0.464 9 C N 1.140 120.463 119.300 0.037 0.000 2.422 9 C HA 0.275 4.735 4.460 -0.000 0.000 0.286 9 C C 1.776 176.714 174.990 -0.087 0.000 1.412 9 C CA 0.468 59.402 59.018 -0.140 0.000 1.786 9 C CB -1.524 26.262 27.740 0.077 0.000 1.835 9 C HN 1.115 nan 8.230 nan 0.000 0.533 10 G N 1.410 110.202 108.800 -0.015 0.000 2.225 10 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.264 10 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.264 10 G C 0.002 174.905 174.900 0.006 0.000 1.060 10 G CA 0.904 45.993 45.100 -0.018 0.000 0.833 10 G HN 1.412 nan 8.290 nan 0.000 0.498 11 T N -2.723 111.856 114.554 0.043 0.000 2.940 11 T HA 0.622 4.972 4.350 -0.000 0.000 0.288 11 T C -0.298 174.430 174.700 0.048 0.000 1.045 11 T CA -0.580 61.549 62.100 0.048 0.000 1.018 11 T CB 2.242 71.156 68.868 0.076 0.000 1.151 11 T HN 0.026 nan 8.240 nan 0.000 0.529 12 D N 1.263 121.687 120.400 0.039 0.000 2.425 12 D HA 0.206 4.846 4.640 -0.000 0.000 0.247 12 D C 0.060 176.389 176.300 0.048 0.000 1.147 12 D CA 0.229 54.249 54.000 0.033 0.000 0.879 12 D CB 0.722 41.536 40.800 0.023 0.000 1.179 12 D HN 0.472 nan 8.370 nan 0.000 0.456 13 I N 2.141 122.739 120.570 0.046 0.000 2.352 13 I HA -0.021 4.149 4.170 -0.000 0.000 0.290 13 I C 0.842 176.988 176.117 0.049 0.000 1.036 13 I CA -0.574 60.763 61.300 0.062 0.000 1.336 13 I CB 0.776 38.820 38.000 0.074 0.000 1.407 13 I HN 0.219 nan 8.210 nan 0.000 0.497 14 E N 10.560 130.791 120.200 0.051 0.000 2.614 14 E HA 0.019 4.369 4.350 -0.000 0.000 0.245 14 E C -2.116 174.507 176.600 0.039 0.000 1.039 14 E CA -1.246 55.178 56.400 0.041 0.000 0.948 14 E CB 0.261 29.986 29.700 0.041 0.000 0.937 14 E HN 0.210 nan 8.360 nan 0.000 0.498 15 P HA 0.025 nan 4.420 nan 0.000 0.262 15 P C 0.313 177.632 177.300 0.032 0.000 1.182 15 P CA 0.988 64.106 63.100 0.029 0.000 0.761 15 P CB 0.575 32.288 31.700 0.021 0.000 0.795 16 G N 1.258 110.080 108.800 0.037 0.000 2.248 16 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.252 16 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.252 16 G C -0.094 174.829 174.900 0.040 0.000 1.085 16 G CA -0.017 45.104 45.100 0.035 0.000 0.845 16 G HN 0.762 nan 8.290 nan 0.000 0.494 17 T N -1.459 113.126 114.554 0.052 0.000 2.769 17 T HA 0.884 5.234 4.350 -0.000 0.000 0.306 17 T C 0.590 175.338 174.700 0.080 0.000 1.400 17 T CA 0.971 63.106 62.100 0.058 0.000 1.007 17 T CB 1.576 70.478 68.868 0.056 0.000 1.392 17 T HN 2.221 nan 8.240 nan 0.000 0.500 18 G N 1.067 109.919 108.800 0.087 0.000 2.855 18 G HA2 0.058 4.018 3.960 -0.000 0.000 0.352 18 G HA3 0.058 4.018 3.960 -0.000 0.000 0.352 18 G C -0.542 174.430 174.900 0.120 0.000 1.415 18 G CA -0.233 44.939 45.100 0.120 0.000 0.871 18 G HN 0.982 nan 8.290 nan 0.000 0.543 19 T N 0.147 114.798 114.554 0.161 0.000 2.916 19 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 19 T C 0.055 174.861 174.700 0.176 0.000 1.064 19 T CA -0.370 61.816 62.100 0.143 0.000 1.011 19 T CB 1.970 70.905 68.868 0.112 0.000 1.152 19 T HN 0.991 nan 8.240 nan 0.000 0.510 20 M N 2.816 122.472 119.600 0.093 0.000 2.142 20 M HA 0.545 5.025 4.480 -0.000 0.000 0.299 20 M C -1.991 174.357 176.300 0.079 0.000 0.960 20 M CA -0.891 54.371 55.300 -0.064 0.000 0.920 20 M CB 1.182 33.611 32.600 -0.285 0.000 1.541 20 M HN 0.664 nan 8.290 nan 0.000 0.429 21 F N 6.258 126.192 119.950 -0.026 0.000 2.405 21 F HA 0.515 5.042 4.527 -0.000 0.000 0.355 21 F C -1.209 174.495 175.800 -0.160 0.000 1.121 21 F CA -0.719 57.247 58.000 -0.056 0.000 1.112 21 F CB 0.945 39.975 39.000 0.051 0.000 1.126 21 F HN 0.266 nan 8.300 nan 0.000 0.481 22 V N 7.395 126.983 119.914 -0.544 0.000 2.353 22 V HA 0.156 4.276 4.120 -0.000 0.000 0.264 22 V C 0.717 176.238 176.094 -0.956 0.000 1.049 22 V CA -0.633 61.338 62.300 -0.548 0.000 0.896 22 V CB -0.236 31.447 31.823 -0.233 0.000 1.025 22 V HN 0.686 nan 8.190 nan 0.000 0.475 23 H N 3.165 121.761 119.070 -0.791 0.000 2.654 23 H HA 0.079 4.635 4.556 -0.000 0.000 0.376 23 H C 1.216 176.376 175.328 -0.280 0.000 1.503 23 H CA 0.203 55.887 56.048 -0.607 0.000 1.464 23 H CB 1.249 30.819 29.762 -0.321 0.000 1.565 23 H HN 0.518 nan 8.280 nan 0.000 0.614 24 K N 0.343 120.745 120.400 0.003 0.000 2.057 24 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 24 K C 1.202 177.802 176.600 -0.000 0.000 1.049 24 K CA 1.928 58.219 56.287 0.008 0.000 0.931 24 K CB -0.072 32.454 32.500 0.043 0.000 0.714 24 K HN 0.603 nan 8.250 nan 0.000 0.440 25 D N -1.583 118.822 120.400 0.008 0.000 2.348 25 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 25 D C 1.173 177.463 176.300 -0.016 0.000 0.970 25 D CA 1.122 55.117 54.000 -0.007 0.000 0.889 25 D CB 0.159 40.949 40.800 -0.017 0.000 0.912 25 D HN 0.462 nan 8.370 nan 0.000 0.524 26 G N -0.502 108.285 108.800 -0.022 0.000 2.201 26 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.212 26 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.212 26 G C 0.596 175.482 174.900 -0.025 0.000 0.994 26 G CA 0.235 45.316 45.100 -0.032 0.000 0.644 26 G HN 0.760 nan 8.290 nan 0.000 0.508 27 A N -0.298 122.516 122.820 -0.010 0.000 2.482 27 A HA 0.601 4.921 4.320 -0.000 0.000 0.249 27 A C 0.638 178.263 177.584 0.069 0.000 1.114 27 A CA 1.710 53.745 52.037 -0.004 0.000 0.797 27 A CB 0.230 19.151 19.000 -0.131 0.000 1.067 27 A HN 1.011 nan 8.150 nan 0.000 0.514 28 T N 0.392 114.997 114.554 0.086 0.000 2.916 28 T HA 0.607 4.957 4.350 -0.000 0.000 0.298 28 T C -0.936 173.803 174.700 0.065 0.000 1.031 28 T CA -0.254 61.868 62.100 0.036 0.000 0.993 28 T CB 1.677 70.541 68.868 -0.006 0.000 1.045 28 T HN 0.645 nan 8.240 nan 0.000 0.454 29 T N 2.882 117.423 114.554 -0.022 0.000 2.965 29 T HA 0.343 4.693 4.350 -0.000 0.000 0.306 29 T C -0.977 173.561 174.700 -0.270 0.000 0.991 29 T CA -0.690 61.364 62.100 -0.077 0.000 1.001 29 T CB 0.309 69.199 68.868 0.036 0.000 0.984 29 T HN 0.512 nan 8.240 nan 0.000 0.446 30 H N 2.034 121.007 119.070 -0.161 0.000 2.723 30 H HA 0.445 5.001 4.556 -0.000 0.000 0.294 30 H C -0.629 174.595 175.328 -0.173 0.000 1.079 30 H CA -0.370 55.638 56.048 -0.067 0.000 1.411 30 H CB 0.112 29.865 29.762 -0.016 0.000 1.439 30 H HN 0.465 nan 8.280 nan 0.000 0.474 31 F N 1.480 121.520 119.950 0.150 0.000 2.420 31 F HA 0.147 4.674 4.527 -0.000 0.000 0.342 31 F C 1.279 177.147 175.800 0.114 0.000 1.113 31 F CA -0.842 57.229 58.000 0.118 0.000 1.059 31 F CB 1.059 40.086 39.000 0.045 0.000 1.128 31 F HN 0.735 nan 8.300 nan 0.000 0.475 32 C N -0.069 119.411 119.300 0.299 0.000 2.481 32 C HA 0.356 4.816 4.460 -0.000 0.000 0.275 32 C C 0.768 175.870 174.990 0.186 0.000 1.419 32 C CA 0.370 59.513 59.018 0.209 0.000 1.773 32 C CB -1.758 26.093 27.740 0.185 0.000 1.862 32 C HN 0.767 nan 8.230 nan 0.000 0.530 33 S N -0.572 115.256 115.700 0.214 0.000 2.636 33 S HA 0.451 4.921 4.470 -0.000 0.000 0.266 33 S C 0.451 175.082 174.600 0.052 0.000 1.147 33 S CA 0.353 58.626 58.200 0.122 0.000 0.815 33 S CB 0.708 63.976 63.200 0.113 0.000 1.119 33 S HN 0.819 nan 8.310 nan 0.000 0.470 34 S N 1.334 117.027 115.700 -0.013 0.000 2.348 34 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 34 S C 1.793 176.338 174.600 -0.091 0.000 1.033 34 S CA 1.304 59.450 58.200 -0.090 0.000 1.010 34 S CB -0.974 62.182 63.200 -0.073 0.000 0.891 34 S HN 0.883 nan 8.310 nan 0.000 0.442 35 K N 0.666 121.050 120.400 -0.028 0.000 2.059 35 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 35 K C 2.153 178.797 176.600 0.073 0.000 1.050 35 K CA 2.012 58.298 56.287 -0.001 0.000 0.927 35 K CB -0.736 31.753 32.500 -0.018 0.000 0.714 35 K HN 0.544 nan 8.250 nan 0.000 0.447 36 C N 1.169 120.563 119.300 0.156 0.000 2.446 36 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 36 C C 2.329 177.184 174.990 -0.225 0.000 1.275 36 C CA 0.713 59.842 59.018 0.186 0.000 1.727 36 C CB -0.794 27.222 27.740 0.460 0.000 2.010 36 C HN 0.586 nan 8.230 nan 0.000 0.486 37 E N 1.203 121.176 120.200 -0.377 0.000 2.038 37 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 37 E C 1.854 178.154 176.600 -0.501 0.000 1.000 37 E CA 1.233 57.091 56.400 -0.903 0.000 0.803 37 E CB -0.310 28.852 29.700 -0.896 0.000 0.750 37 E HN 0.638 nan 8.360 nan 0.000 0.448 38 N N 1.055 119.578 118.700 -0.294 0.000 2.104 38 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 38 N C 1.530 176.980 175.510 -0.100 0.000 1.024 38 N CA 1.189 54.133 53.050 -0.176 0.000 0.853 38 N CB -0.470 37.951 38.487 -0.110 0.000 1.008 38 N HN 0.154 nan 8.380 nan 0.000 0.424 39 N N 1.000 119.678 118.700 -0.038 0.000 2.244 39 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 39 N C 1.673 177.207 175.510 0.040 0.000 1.016 39 N CA 1.086 54.196 53.050 0.099 0.000 0.866 39 N CB -0.231 38.477 38.487 0.368 0.000 0.980 39 N HN 0.258 nan 8.380 nan 0.000 0.430 40 A N 0.828 123.529 122.820 -0.198 0.000 1.898 40 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 40 A C 1.584 179.154 177.584 -0.024 0.000 1.181 40 A CA 1.401 53.366 52.037 -0.120 0.000 0.620 40 A CB -0.341 18.536 19.000 -0.205 0.000 0.819 40 A HN 0.116 nan 8.150 nan 0.000 0.442 41 D N 0.375 120.715 120.400 -0.099 0.000 2.178 41 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 41 D C 1.640 177.929 176.300 -0.018 0.000 0.980 41 D CA 0.965 54.919 54.000 -0.076 0.000 0.842 41 D CB -0.328 40.393 40.800 -0.132 0.000 0.948 41 D HN 0.483 nan 8.370 nan 0.000 0.472 42 L N -0.312 120.912 121.223 0.002 0.000 2.622 42 L HA 0.115 4.455 4.340 -0.000 0.000 0.233 42 L C 1.501 178.403 176.870 0.054 0.000 1.156 42 L CA 0.431 55.288 54.840 0.028 0.000 0.866 42 L CB -0.436 41.649 42.059 0.044 0.000 0.980 42 L HN 0.082 nan 8.230 nan 0.000 0.448 43 G N 0.724 109.565 108.800 0.069 0.000 2.143 43 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 43 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 43 G C 0.251 175.220 174.900 0.114 0.000 0.991 43 G CA -0.170 44.984 45.100 0.089 0.000 0.689 43 G HN 0.406 nan 8.290 nan 0.000 0.522 44 R N 0.473 121.066 120.500 0.154 0.000 2.441 44 R HA 0.480 4.820 4.340 -0.000 0.000 0.284 44 R C -0.041 176.390 176.300 0.218 0.000 1.070 44 R CA -0.234 55.968 56.100 0.169 0.000 1.047 44 R CB 0.812 31.233 30.300 0.202 0.000 1.016 44 R HN 0.453 nan 8.270 nan 0.000 0.477 45 E N 2.036 122.291 120.200 0.092 0.000 2.081 45 E HA 0.164 4.514 4.350 -0.000 0.000 0.276 45 E C 0.530 177.018 176.600 -0.187 0.000 0.950 45 E CA -0.338 56.070 56.400 0.013 0.000 0.776 45 E CB 1.643 31.341 29.700 -0.002 0.000 1.094 45 E HN 0.728 nan 8.360 nan 0.000 0.402 46 A N 4.856 127.373 122.820 -0.505 0.000 1.942 46 A HA -0.383 3.937 4.320 -0.000 0.000 0.227 46 A C 1.930 179.238 177.584 -0.461 0.000 1.445 46 A CA 2.117 53.687 52.037 -0.779 0.000 0.704 46 A CB -0.620 17.817 19.000 -0.938 0.000 0.841 46 A HN 0.697 nan 8.150 nan 0.000 0.495 47 R N -0.605 119.715 120.500 -0.299 0.000 2.211 47 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 47 R C 1.042 177.236 176.300 -0.175 0.000 1.144 47 R CA 1.313 57.289 56.100 -0.207 0.000 0.992 47 R CB -0.538 29.681 30.300 -0.136 0.000 0.869 47 R HN 0.663 nan 8.270 nan 0.000 0.462 48 N N 0.541 119.141 118.700 -0.167 0.000 2.353 48 N HA 0.061 4.801 4.740 -0.000 0.000 0.185 48 N C 0.083 175.520 175.510 -0.121 0.000 1.098 48 N CA 0.379 53.363 53.050 -0.110 0.000 0.872 48 N CB 0.517 38.970 38.487 -0.057 0.000 0.970 48 N HN 0.158 nan 8.380 nan 0.000 0.467 49 L N 1.446 122.525 121.223 -0.241 0.000 2.262 49 L HA 0.250 4.590 4.340 -0.000 0.000 0.288 49 L C 1.390 178.045 176.870 -0.358 0.000 1.035 49 L CA -0.300 54.364 54.840 -0.293 0.000 0.820 49 L CB 1.482 43.211 42.059 -0.551 0.000 1.204 49 L HN -0.091 nan 8.230 nan 0.000 0.424 50 E N 3.580 123.714 120.200 -0.111 0.000 2.233 50 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 50 E C 1.330 177.924 176.600 -0.010 0.000 1.004 50 E CA 1.816 58.191 56.400 -0.041 0.000 0.819 50 E CB 0.082 29.814 29.700 0.053 0.000 0.738 50 E HN 0.796 nan 8.360 nan 0.000 0.478 51 W N 0.821 122.122 121.300 0.002 0.000 3.047 51 W HA 0.123 4.783 4.660 -0.000 0.000 0.250 51 W C -0.085 176.435 176.519 0.001 0.000 1.314 51 W CA 0.047 57.397 57.345 0.007 0.000 1.540 51 W CB -0.778 28.694 29.460 0.020 0.000 1.127 51 W HN -0.284 nan 8.180 nan 0.000 0.679 52 T N 2.831 117.027 114.554 -0.598 0.000 2.888 52 T HA -0.078 4.271 4.350 -0.000 0.000 0.301 52 T C 0.617 175.184 174.700 -0.222 0.000 1.001 52 T CA 0.276 62.034 62.100 -0.570 0.000 1.147 52 T CB 1.388 69.846 68.868 -0.684 0.000 0.931 52 T HN -0.110 nan 8.240 nan 0.000 0.541 53 D N 1.967 122.295 120.400 -0.121 0.000 2.263 53 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 53 D C 2.026 178.270 176.300 -0.094 0.000 0.971 53 D CA 1.137 55.104 54.000 -0.054 0.000 0.867 53 D CB 0.124 40.918 40.800 -0.009 0.000 0.929 53 D HN 0.526 nan 8.370 nan 0.000 0.492 54 T N -0.477 113.981 114.554 -0.160 0.000 2.732 54 T HA -0.050 4.300 4.350 -0.000 0.000 0.261 54 T C 1.731 176.342 174.700 -0.148 0.000 1.040 54 T CA 1.365 63.370 62.100 -0.159 0.000 1.145 54 T CB -0.383 68.353 68.868 -0.219 0.000 0.866 54 T HN 0.190 nan 8.240 nan 0.000 0.427 55 A N 2.682 125.387 122.820 -0.193 0.000 1.830 55 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 55 A C 1.442 178.968 177.584 -0.097 0.000 1.218 55 A CA 1.419 53.365 52.037 -0.152 0.000 0.628 55 A CB -0.548 18.340 19.000 -0.186 0.000 0.860 55 A HN 0.613 nan 8.150 nan 0.000 0.454 56 R N 0.000 120.451 120.500 -0.081 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.074 56.100 -0.043 0.000 0.000 56 R CB 0.000 30.289 30.300 -0.019 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000