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 2h9e_1_C DATA FIRST_RESID 6 DATA SEQUENCE cGENEKYDXX XXXXXDKKcK YDGVEXXXXX XXXXXXXXXX XXXXcVcEEG DATA SEQUENCE FYRNKDDKcV SAEDcELDNM DFIYPGTR 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 6 c HA 0.000 nan 4.570 nan 0.000 0.000 6 c C 0.000 174.038 174.090 -0.087 0.000 0.000 6 c CA 0.000 56.230 56.329 -0.165 0.000 0.000 6 c CB 0.000 42.305 42.510 -0.341 0.000 0.000 7 G N -0.242 108.515 108.800 -0.073 0.000 2.788 7 G HA2 0.604 4.564 3.960 0.000 0.000 0.293 7 G HA3 0.604 4.564 3.960 0.000 0.000 0.293 7 G C -1.570 173.326 174.900 -0.007 0.000 1.392 7 G CA -0.241 44.843 45.100 -0.026 0.000 0.810 7 G HN 0.873 nan 8.290 nan 0.000 0.508 8 E N 0.369 120.586 120.200 0.028 0.000 2.568 8 E HA -0.033 4.317 4.350 0.000 0.000 0.262 8 E C 0.676 177.357 176.600 0.136 0.000 0.961 8 E CA 0.781 57.224 56.400 0.071 0.000 0.945 8 E CB 0.085 29.828 29.700 0.072 0.000 0.924 8 E HN 0.515 nan 8.360 nan 0.000 0.467 9 N N 1.755 120.579 118.700 0.206 0.000 2.765 9 N HA -0.242 4.498 4.740 0.000 0.000 0.248 9 N C -0.867 174.593 175.510 -0.084 0.000 1.063 9 N CA 1.352 54.567 53.050 0.274 0.000 0.862 9 N CB -0.628 38.566 38.487 1.179 0.000 1.145 9 N HN 0.580 nan 8.380 nan 0.000 0.581 10 E N 1.029 121.198 120.200 -0.051 0.000 2.231 10 E HA 0.603 4.953 4.350 0.000 0.000 0.277 10 E C 0.403 176.914 176.600 -0.148 0.000 0.999 10 E CA -0.169 56.170 56.400 -0.102 0.000 0.827 10 E CB 1.099 30.758 29.700 -0.068 0.000 1.101 10 E HN 0.313 nan 8.360 nan 0.000 0.393 11 K N 2.292 122.605 120.400 -0.145 0.000 2.375 11 K HA 0.326 4.646 4.320 0.000 0.000 0.249 11 K C -1.069 175.500 176.600 -0.053 0.000 0.942 11 K CA -0.658 55.551 56.287 -0.130 0.000 0.806 11 K CB 0.748 33.185 32.500 -0.105 0.000 1.227 11 K HN 0.512 nan 8.250 nan 0.000 0.430 12 Y N 1.576 121.852 120.300 -0.040 0.000 2.597 12 Y HA 0.043 4.593 4.550 -0.000 0.000 0.336 12 Y C 1.016 176.894 175.900 -0.037 0.000 1.216 12 Y CA -0.084 57.996 58.100 -0.032 0.000 1.463 12 Y CB 0.914 39.360 38.460 -0.024 0.000 1.303 12 Y HN 0.821 nan 8.280 nan 0.000 0.576 22 K N 0.611 121.014 120.400 0.005 0.000 2.361 22 K HA 0.468 4.788 4.320 0.000 0.000 0.348 22 K C -0.860 175.801 176.600 0.102 0.000 1.382 22 K CA 0.359 56.671 56.287 0.042 0.000 1.184 22 K CB 0.931 33.421 32.500 -0.017 0.000 1.420 22 K HN 0.333 nan 8.250 nan 0.000 0.460 23 K N 1.266 121.717 120.400 0.084 0.000 2.102 23 K HA 0.432 4.752 4.320 0.000 0.000 0.244 23 K C -0.105 176.508 176.600 0.021 0.000 1.021 23 K CA -0.070 56.247 56.287 0.050 0.000 0.913 23 K CB 0.679 33.180 32.500 0.002 0.000 1.062 23 K HN 0.680 nan 8.250 nan 0.000 0.485 24 c N 1.939 120.459 118.600 -0.133 0.000 2.624 24 c HA 0.514 5.085 4.570 0.000 0.000 0.397 24 c C 1.085 174.780 174.090 -0.659 0.000 1.331 24 c CA -0.023 56.063 56.329 -0.406 0.000 1.716 24 c CB -1.114 41.066 42.510 -0.552 0.000 2.452 24 c HN 0.867 nan 8.230 nan 0.000 0.586 25 K N 5.245 125.339 120.400 -0.510 0.000 2.273 25 K HA 0.367 4.688 4.320 0.000 0.000 0.287 25 K C -0.637 175.761 176.600 -0.336 0.000 1.089 25 K CA -0.045 56.015 56.287 -0.378 0.000 0.909 25 K CB 0.021 32.379 32.500 -0.237 0.000 1.123 25 K HN 0.783 nan 8.250 nan 0.000 0.473 26 Y N 1.082 121.343 120.300 -0.064 0.000 2.301 26 Y HA 0.191 4.741 4.550 0.000 0.000 0.325 26 Y C 0.633 176.502 175.900 -0.052 0.000 1.203 26 Y CA -1.050 57.016 58.100 -0.057 0.000 1.255 26 Y CB 1.186 39.623 38.460 -0.038 0.000 1.232 26 Y HN 0.616 nan 8.280 nan 0.000 0.501 27 D N 1.338 121.812 120.400 0.123 0.000 2.450 27 D HA 0.217 4.857 4.640 0.000 0.000 0.247 27 D C 0.901 177.227 176.300 0.043 0.000 1.162 27 D CA 1.517 55.545 54.000 0.047 0.000 0.879 27 D CB 0.819 41.632 40.800 0.022 0.000 1.163 27 D HN 0.837 nan 8.370 nan 0.000 0.472 28 G N 1.508 110.323 108.800 0.025 0.000 2.143 28 G HA2 -0.208 3.752 3.960 0.000 0.000 0.249 28 G HA3 -0.208 3.752 3.960 0.000 0.000 0.249 28 G C 0.022 174.937 174.900 0.025 0.000 0.981 28 G CA 0.126 45.235 45.100 0.015 0.000 0.665 28 G HN 0.498 nan 8.290 nan 0.000 0.528 29 V N 0.540 120.483 119.914 0.048 0.000 2.444 29 V HA 0.664 4.784 4.120 0.000 0.000 0.294 29 V C 0.633 176.753 176.094 0.044 0.000 1.022 29 V CA -0.115 62.222 62.300 0.063 0.000 0.850 29 V CB 1.419 33.325 31.823 0.139 0.000 0.992 29 V HN 0.597 nan 8.190 nan 0.000 0.426 51 V N 1.938 121.861 119.914 0.016 0.000 3.001 51 V HA 0.585 4.705 4.120 0.000 0.000 0.314 51 V C 0.378 176.432 176.094 -0.066 0.000 1.099 51 V CA -0.431 61.859 62.300 -0.016 0.000 0.989 51 V CB 2.227 34.043 31.823 -0.012 0.000 1.040 51 V HN 0.976 nan 8.190 nan 0.000 0.434 52 c N 2.493 121.045 118.600 -0.080 0.000 2.676 52 c HA 0.209 4.779 4.570 0.000 0.000 0.416 52 c C 0.685 174.625 174.090 -0.251 0.000 1.299 52 c CA -0.564 55.678 56.329 -0.145 0.000 2.048 52 c CB -0.829 41.611 42.510 -0.115 0.000 2.713 52 c HN 0.825 nan 8.230 nan 0.000 0.624 53 E N 1.612 121.548 120.200 -0.440 0.000 2.366 53 E HA 0.066 4.416 4.350 0.000 0.000 0.266 53 E C 0.851 177.172 176.600 -0.465 0.000 1.051 53 E CA -0.179 55.928 56.400 -0.489 0.000 0.884 53 E CB 0.608 29.893 29.700 -0.690 0.000 1.006 53 E HN 0.635 nan 8.360 nan 0.000 0.417 54 E N 1.563 121.583 120.200 -0.300 0.000 2.540 54 E HA -0.367 3.983 4.350 0.000 0.000 0.250 54 E C 1.695 178.147 176.600 -0.248 0.000 1.152 54 E CA 1.933 58.200 56.400 -0.221 0.000 1.129 54 E CB -0.522 29.081 29.700 -0.161 0.000 0.955 54 E HN 0.796 nan 8.360 nan 0.000 0.451 55 G N 0.002 108.565 108.800 -0.394 0.000 2.454 55 G HA2 0.005 3.965 3.960 0.000 0.000 0.214 55 G HA3 0.005 3.965 3.960 0.000 0.000 0.214 55 G C 0.543 175.474 174.900 0.052 0.000 1.217 55 G CA 0.906 45.930 45.100 -0.127 0.000 0.799 55 G HN 0.072 nan 8.290 nan 0.000 0.538 56 F N -1.251 118.548 119.950 -0.251 0.000 2.511 56 F HA 0.785 5.312 4.527 -0.000 0.000 0.340 56 F C -0.378 175.052 175.800 -0.617 0.000 1.094 56 F CA -2.338 55.514 58.000 -0.247 0.000 1.119 56 F CB -0.277 38.708 39.000 -0.025 0.000 1.775 56 F HN 0.037 nan 8.300 nan 0.000 0.536 57 Y N -2.384 118.051 120.300 0.225 0.000 2.624 57 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 57 Y C 0.136 176.079 175.900 0.072 0.000 1.155 57 Y CA -1.729 56.422 58.100 0.085 0.000 1.046 57 Y CB 0.680 39.154 38.460 0.023 0.000 1.316 57 Y HN 0.530 nan 8.280 nan 0.000 0.457 58 R N 1.868 122.480 120.500 0.186 0.000 2.202 58 R HA 0.492 4.833 4.340 0.000 0.000 0.334 58 R C -0.084 176.279 176.300 0.105 0.000 1.036 58 R CA -0.816 55.357 56.100 0.122 0.000 0.878 58 R CB -0.779 29.570 30.300 0.083 0.000 1.067 58 R HN 0.745 nan 8.270 nan 0.000 0.457 59 N N 1.806 120.580 118.700 0.124 0.000 2.328 59 N HA 0.161 4.902 4.740 0.000 0.000 0.277 59 N C 0.795 176.398 175.510 0.154 0.000 1.286 59 N CA 0.180 53.325 53.050 0.158 0.000 0.949 59 N CB 0.237 38.819 38.487 0.159 0.000 1.136 59 N HN 0.578 nan 8.380 nan 0.000 0.550 60 K N -2.199 118.312 120.400 0.184 0.000 3.156 60 K HA 0.243 4.563 4.320 0.000 0.000 0.276 60 K C 0.588 177.242 176.600 0.090 0.000 0.852 60 K CA 0.960 57.328 56.287 0.136 0.000 1.083 60 K CB -1.992 30.576 32.500 0.114 0.000 1.018 60 K HN 0.961 nan 8.250 nan 0.000 0.444 61 D N 0.107 120.558 120.400 0.086 0.000 4.559 61 D HA 0.179 4.819 4.640 0.000 0.000 0.212 61 D C -0.206 176.133 176.300 0.065 0.000 1.399 61 D CA -0.121 53.919 54.000 0.067 0.000 0.822 61 D CB -1.512 39.325 40.800 0.061 0.000 1.402 61 D HN 0.482 nan 8.370 nan 0.000 0.901 62 D N 1.137 121.578 120.400 0.068 0.000 6.743 62 D HA -0.145 4.495 4.640 0.000 0.000 0.188 62 D C 0.230 176.571 176.300 0.068 0.000 1.237 62 D CA 1.251 55.292 54.000 0.069 0.000 0.897 62 D CB -0.497 40.337 40.800 0.056 0.000 1.477 62 D HN 0.684 nan 8.370 nan 0.000 0.811 63 K N 2.038 122.485 120.400 0.078 0.000 2.172 63 K HA 0.391 4.711 4.320 0.000 0.000 0.276 63 K C -0.310 176.359 176.600 0.116 0.000 1.013 63 K CA -0.929 55.407 56.287 0.082 0.000 0.913 63 K CB 1.417 33.959 32.500 0.072 0.000 1.055 63 K HN 0.205 nan 8.250 nan 0.000 0.461 64 c N 2.688 121.378 118.600 0.150 0.000 2.514 64 c HA 0.554 5.124 4.570 0.000 0.000 0.392 64 c C 0.189 174.453 174.090 0.290 0.000 1.294 64 c CA -0.622 55.860 56.329 0.255 0.000 1.957 64 c CB -0.158 42.517 42.510 0.276 0.000 2.541 64 c HN 0.587 nan 8.230 nan 0.000 0.569 65 V N 3.226 123.274 119.914 0.224 0.000 3.204 65 V HA 0.519 4.639 4.120 0.000 0.000 0.298 65 V C -0.048 176.025 176.094 -0.034 0.000 1.328 65 V CA -0.372 61.891 62.300 -0.062 0.000 1.035 65 V CB 2.779 34.599 31.823 -0.005 0.000 1.095 65 V HN 1.029 nan 8.190 nan 0.000 0.442 66 S N 3.249 118.808 115.700 -0.234 0.000 2.576 66 S HA 0.405 4.875 4.470 0.000 0.000 0.272 66 S C 1.484 176.135 174.600 0.086 0.000 1.352 66 S CA 0.362 58.537 58.200 -0.042 0.000 1.021 66 S CB 1.269 64.387 63.200 -0.137 0.000 0.887 66 S HN 1.863 nan 8.310 nan 0.000 0.542 67 A N 1.046 123.928 122.820 0.103 0.000 1.903 67 A HA -0.236 4.085 4.320 0.000 0.000 0.219 67 A C 2.161 179.689 177.584 -0.092 0.000 1.191 67 A CA 2.147 54.076 52.037 -0.180 0.000 0.638 67 A CB -1.350 17.527 19.000 -0.205 0.000 0.823 67 A HN 1.028 nan 8.150 nan 0.000 0.451 68 E N -0.611 119.570 120.200 -0.032 0.000 2.110 68 E HA -0.203 4.147 4.350 0.000 0.000 0.193 68 E C 1.296 177.900 176.600 0.007 0.000 0.988 68 E CA 1.264 57.657 56.400 -0.012 0.000 0.804 68 E CB -0.114 29.582 29.700 -0.007 0.000 0.745 68 E HN 0.594 nan 8.360 nan 0.000 0.458 69 D N -0.128 120.273 120.400 0.001 0.000 2.269 69 D HA -0.104 4.536 4.640 0.000 0.000 0.208 69 D C 1.898 178.237 176.300 0.065 0.000 0.963 69 D CA 0.504 54.516 54.000 0.018 0.000 0.864 69 D CB -0.120 40.665 40.800 -0.024 0.000 0.936 69 D HN 0.319 nan 8.370 nan 0.000 0.505 70 c N 1.557 120.201 118.600 0.073 0.000 2.376 70 c HA -0.159 4.412 4.570 0.000 0.000 0.275 70 c C 2.411 176.649 174.090 0.248 0.000 1.200 70 c CA 0.623 57.052 56.329 0.166 0.000 1.756 70 c CB -0.725 41.813 42.510 0.047 0.000 2.050 70 c HN 0.388 nan 8.230 nan 0.000 0.460 71 E N 0.493 120.788 120.200 0.159 0.000 2.331 71 E HA -0.130 4.220 4.350 0.000 0.000 0.199 71 E C 2.007 178.634 176.600 0.045 0.000 1.008 71 E CA 0.624 57.087 56.400 0.106 0.000 0.843 71 E CB -0.393 29.340 29.700 0.054 0.000 0.761 71 E HN 0.520 nan 8.360 nan 0.000 0.507 72 L N 1.477 122.749 121.223 0.083 0.000 2.129 72 L HA -0.196 4.144 4.340 0.000 0.000 0.212 72 L C 1.481 178.389 176.870 0.064 0.000 1.087 72 L CA 1.621 56.524 54.840 0.105 0.000 0.757 72 L CB -1.182 40.953 42.059 0.128 0.000 0.896 72 L HN 0.058 nan 8.230 nan 0.000 0.434 73 D N -0.388 120.033 120.400 0.035 0.000 2.351 73 D HA -0.119 4.521 4.640 0.000 0.000 0.216 73 D C 1.132 177.322 176.300 -0.182 0.000 0.968 73 D CA 0.672 54.638 54.000 -0.057 0.000 0.899 73 D CB -0.079 40.673 40.800 -0.079 0.000 0.907 73 D HN 0.315 nan 8.370 nan 0.000 0.514 74 N N -0.225 118.360 118.700 -0.192 0.000 2.282 74 N HA 0.160 4.900 4.740 0.000 0.000 0.240 74 N C -0.390 175.006 175.510 -0.190 0.000 1.182 74 N CA 0.011 52.924 53.050 -0.228 0.000 0.874 74 N CB 0.561 38.884 38.487 -0.272 0.000 1.126 74 N HN 0.203 nan 8.380 nan 0.000 0.516 75 M N 0.253 119.736 119.600 -0.195 0.000 2.253 75 M HA 0.350 4.830 4.480 0.000 0.000 0.314 75 M C -1.119 174.986 176.300 -0.325 0.000 1.019 75 M CA -0.822 54.269 55.300 -0.349 0.000 0.932 75 M CB 2.044 34.286 32.600 -0.596 0.000 1.606 75 M HN -0.256 nan 8.290 nan 0.000 0.430 76 D N 2.981 123.202 120.400 -0.299 0.000 2.264 76 D HA 0.410 5.050 4.640 0.000 0.000 0.250 76 D C -1.008 175.079 176.300 -0.354 0.000 1.113 76 D CA 0.274 54.159 54.000 -0.192 0.000 0.871 76 D CB 0.826 41.564 40.800 -0.103 0.000 1.167 76 D HN 0.270 nan 8.370 nan 0.000 0.447 77 F N 1.840 121.773 119.950 -0.028 0.000 2.408 77 F HA 0.493 5.021 4.527 0.001 0.000 0.344 77 F C 0.606 176.350 175.800 -0.094 0.000 1.112 77 F CA -0.602 57.347 58.000 -0.084 0.000 1.096 77 F CB 0.938 39.932 39.000 -0.010 0.000 1.129 77 F HN 0.033 nan 8.300 nan 0.000 0.486 78 I N 2.649 123.112 120.570 -0.178 0.000 2.722 78 I HA 0.298 4.469 4.170 0.000 0.000 0.295 78 I C -0.924 174.939 176.117 -0.422 0.000 1.161 78 I CA -0.686 60.539 61.300 -0.124 0.000 1.032 78 I CB 2.058 40.016 38.000 -0.070 0.000 1.244 78 I HN 0.528 nan 8.210 nan 0.000 0.421 79 Y N 3.578 123.905 120.300 0.045 0.000 2.800 79 Y HA 0.424 4.974 4.550 0.001 0.000 0.176 79 Y C -1.514 174.399 175.900 0.022 0.000 0.915 79 Y CA -0.034 58.086 58.100 0.035 0.000 1.372 79 Y CB -0.797 37.681 38.460 0.030 0.000 1.069 79 Y HN 0.329 nan 8.280 nan 0.000 0.446 80 P HA 0.519 nan 4.420 nan 0.000 0.203 80 P C -1.299 176.038 177.300 0.062 0.000 1.806 80 P CA -0.401 62.750 63.100 0.085 0.000 1.318 80 P CB 1.180 32.930 31.700 0.084 0.000 1.531 81 G N 0.953 109.781 108.800 0.047 0.000 3.162 81 G HA2 0.232 4.193 3.960 0.000 0.000 0.599 81 G HA3 0.232 4.193 3.960 0.000 0.000 0.599 81 G C -0.113 174.797 174.900 0.017 0.000 1.335 81 G CA -0.049 45.069 45.100 0.030 0.000 1.091 81 G HN 0.526 nan 8.290 nan 0.000 0.570 82 T N -0.785 113.775 114.554 0.011 0.000 3.764 82 T HA 0.289 4.640 4.350 0.000 0.000 0.300 82 T C 1.140 175.842 174.700 0.003 0.000 0.943 82 T CA 0.287 62.390 62.100 0.005 0.000 1.151 82 T CB -0.003 68.861 68.868 -0.007 0.000 1.116 82 T HN 0.742 nan 8.240 nan 0.000 0.483 83 R N 0.000 120.501 120.500 0.001 0.000 2.786 83 R HA 0.000 4.340 4.340 0.000 0.000 0.208 83 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 83 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 83 R HN 0.000 nan 8.270 nan 0.000 0.535