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 2dsq_1_C DATA FIRST_RESID 2 DATA SEQUENCE PETLcGAELV DALQFVcGDR GFYFNKPTXX XXXXXXXXXT GIVDEccFRS DATA SEQUENCE cDLRRLEMYc AP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.100 63.100 0.000 0.000 0.800 2 P CB 0.000 31.703 31.700 0.004 0.000 0.726 3 E N 0.294 120.487 120.200 -0.011 0.000 2.352 3 E HA 0.596 4.946 4.350 -0.000 0.000 0.280 3 E C -1.340 175.240 176.600 -0.032 0.000 0.930 3 E CA -0.470 55.917 56.400 -0.021 0.000 0.765 3 E CB 2.133 31.821 29.700 -0.020 0.000 1.219 3 E HN 0.611 nan 8.360 nan 0.000 0.434 4 T N 0.862 115.388 114.554 -0.046 0.000 2.906 4 T HA 0.748 5.098 4.350 -0.000 0.000 0.295 4 T C -0.511 174.136 174.700 -0.087 0.000 1.061 4 T CA -0.775 61.281 62.100 -0.074 0.000 1.000 4 T CB 1.219 70.033 68.868 -0.089 0.000 1.103 4 T HN 0.350 nan 8.240 nan 0.000 0.486 5 L N 0.456 121.612 121.223 -0.111 0.000 2.415 5 L HA 0.841 5.181 4.340 -0.000 0.000 0.256 5 L C -0.860 175.923 176.870 -0.145 0.000 1.010 5 L CA -0.783 53.991 54.840 -0.110 0.000 0.826 5 L CB 2.510 44.516 42.059 -0.089 0.000 1.405 5 L HN 1.035 nan 8.230 nan 0.000 0.410 6 c N 0.063 118.588 118.600 -0.126 0.000 3.293 6 c HA 0.826 5.396 4.570 -0.000 0.000 0.362 6 c C 0.646 174.691 174.090 -0.074 0.000 1.539 6 c CA 0.565 56.815 56.329 -0.133 0.000 1.201 6 c CB 1.190 43.577 42.510 -0.205 0.000 1.770 6 c HN 1.148 nan 8.230 nan 0.000 0.440 7 G N 1.148 109.918 108.800 -0.051 0.000 2.598 7 G HA2 0.096 4.056 3.960 -0.000 0.000 0.269 7 G HA3 0.096 4.056 3.960 -0.000 0.000 0.269 7 G C 1.140 176.044 174.900 0.008 0.000 1.289 7 G CA 0.840 45.930 45.100 -0.016 0.000 0.926 7 G HN 2.260 nan 8.290 nan 0.000 0.567 8 A N -1.121 121.707 122.820 0.014 0.000 1.903 8 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 8 A C 2.192 179.777 177.584 0.002 0.000 1.191 8 A CA 2.717 54.769 52.037 0.025 0.000 0.638 8 A CB -0.745 18.266 19.000 0.017 0.000 0.823 8 A HN 0.927 nan 8.150 nan 0.000 0.451 9 E N -1.011 119.176 120.200 -0.021 0.000 2.130 9 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 9 E C 1.905 178.472 176.600 -0.054 0.000 0.998 9 E CA 1.291 57.667 56.400 -0.041 0.000 0.806 9 E CB -0.269 29.401 29.700 -0.049 0.000 0.738 9 E HN 0.532 nan 8.360 nan 0.000 0.459 10 L N 0.354 121.545 121.223 -0.053 0.000 2.056 10 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 10 L C 2.152 178.954 176.870 -0.113 0.000 1.078 10 L CA 1.364 56.158 54.840 -0.076 0.000 0.749 10 L CB -0.289 41.733 42.059 -0.061 0.000 0.901 10 L HN -0.028 nan 8.230 nan 0.000 0.433 11 V N -0.204 119.681 119.914 -0.047 0.000 2.295 11 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 11 V C 2.279 178.309 176.094 -0.107 0.000 1.049 11 V CA 1.919 64.182 62.300 -0.062 0.000 1.024 11 V CB -0.863 31.056 31.823 0.159 0.000 0.648 11 V HN 0.426 nan 8.190 nan 0.000 0.447 12 D N 0.380 120.756 120.400 -0.039 0.000 2.144 12 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 12 D C 2.209 178.493 176.300 -0.026 0.000 0.984 12 D CA 1.682 55.668 54.000 -0.022 0.000 0.834 12 D CB -0.262 40.522 40.800 -0.027 0.000 0.955 12 D HN 0.454 nan 8.370 nan 0.000 0.465 13 A N 0.667 123.451 122.820 -0.061 0.000 1.855 13 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 13 A C 2.410 179.965 177.584 -0.048 0.000 1.191 13 A CA 0.818 52.843 52.037 -0.020 0.000 0.613 13 A CB -0.922 18.047 19.000 -0.052 0.000 0.829 13 A HN 0.172 nan 8.150 nan 0.000 0.442 14 L N -0.728 120.349 121.223 -0.243 0.000 1.978 14 L HA -0.322 4.018 4.340 -0.000 0.000 0.218 14 L C 2.969 179.637 176.870 -0.338 0.000 1.075 14 L CA 2.048 56.612 54.840 -0.459 0.000 0.767 14 L CB -0.502 40.887 42.059 -1.116 0.000 0.890 14 L HN 0.466 nan 8.230 nan 0.000 0.434 15 Q N -0.389 119.250 119.800 -0.269 0.000 2.062 15 Q HA -0.296 4.044 4.340 -0.000 0.000 0.209 15 Q C 2.231 178.254 176.000 0.038 0.000 0.996 15 Q CA 2.383 58.173 55.803 -0.021 0.000 0.859 15 Q CB -0.566 28.210 28.738 0.063 0.000 0.920 15 Q HN 0.489 nan 8.270 nan 0.000 0.415 16 F N 0.336 120.240 119.950 -0.077 0.000 2.202 16 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 16 F C 2.027 177.798 175.800 -0.049 0.000 1.082 16 F CA 1.178 59.147 58.000 -0.051 0.000 1.313 16 F CB -0.120 38.850 39.000 -0.051 0.000 1.024 16 F HN -0.091 nan 8.300 nan 0.000 0.495 17 V N -0.907 118.922 119.914 -0.142 0.000 2.407 17 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 17 V C 2.453 178.441 176.094 -0.176 0.000 1.041 17 V CA 1.786 63.957 62.300 -0.215 0.000 1.040 17 V CB -0.793 30.979 31.823 -0.084 0.000 0.671 17 V HN 0.540 nan 8.190 nan 0.000 0.455 18 c N -0.442 118.094 118.600 -0.107 0.000 2.492 18 c HA 0.497 5.067 4.570 -0.000 0.000 0.279 18 c C 1.612 175.662 174.090 -0.067 0.000 1.335 18 c CA 0.106 56.399 56.329 -0.061 0.000 1.734 18 c CB -1.215 41.297 42.510 0.004 0.000 2.027 18 c HN 0.821 nan 8.230 nan 0.000 0.496 19 G N 1.835 110.594 108.800 -0.068 0.000 2.796 19 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 19 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 19 G C -0.086 174.806 174.900 -0.014 0.000 1.381 19 G CA 0.319 45.391 45.100 -0.048 0.000 0.867 19 G HN 0.443 nan 8.290 nan 0.000 0.552 20 D N -0.239 120.154 120.400 -0.013 0.000 2.389 20 D HA -0.082 4.558 4.640 -0.000 0.000 0.221 20 D C 2.031 178.314 176.300 -0.029 0.000 0.974 20 D CA 1.094 55.087 54.000 -0.012 0.000 0.923 20 D CB -0.208 40.586 40.800 -0.010 0.000 0.892 20 D HN 0.710 nan 8.370 nan 0.000 0.518 21 R N 1.087 121.567 120.500 -0.033 0.000 2.140 21 R HA -0.131 4.209 4.340 -0.000 0.000 0.250 21 R C 0.907 177.160 176.300 -0.078 0.000 1.150 21 R CA 1.769 57.843 56.100 -0.045 0.000 0.966 21 R CB -0.329 29.948 30.300 -0.039 0.000 0.869 21 R HN 0.308 nan 8.270 nan 0.000 0.445 22 G N -1.495 107.263 108.800 -0.070 0.000 2.570 22 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.686 22 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.686 22 G C -0.718 174.088 174.900 -0.157 0.000 1.257 22 G CA -0.306 44.704 45.100 -0.149 0.000 0.846 22 G HN 0.469 nan 8.290 nan 0.000 0.627 23 F N -1.084 118.607 119.950 -0.431 0.000 2.626 23 F HA 0.881 5.408 4.527 -0.000 0.000 0.311 23 F C -1.084 174.337 175.800 -0.633 0.000 1.088 23 F CA -2.087 55.623 58.000 -0.483 0.000 0.949 23 F CB 1.214 40.050 39.000 -0.273 0.000 1.322 23 F HN 0.643 nan 8.300 nan 0.000 0.461 24 Y N 1.186 121.460 120.300 -0.043 0.000 2.429 24 Y HA 0.501 5.052 4.550 0.000 0.000 0.342 24 Y C 0.171 176.113 175.900 0.071 0.000 1.004 24 Y CA -1.056 56.969 58.100 -0.124 0.000 1.075 24 Y CB 1.346 39.818 38.460 0.019 0.000 1.214 24 Y HN 0.618 nan 8.280 nan 0.000 0.455 25 F N 0.506 120.675 119.950 0.365 0.000 2.325 25 F HA 0.002 4.529 4.527 0.000 0.000 0.299 25 F C 0.212 176.205 175.800 0.322 0.000 1.090 25 F CA 0.704 58.896 58.000 0.320 0.000 1.392 25 F CB 0.025 39.148 39.000 0.205 0.000 1.053 25 F HN 0.473 nan 8.300 nan 0.000 0.521 26 N N -0.413 118.570 118.700 0.471 0.000 2.225 26 N HA 0.360 5.100 4.740 -0.000 0.000 0.298 26 N C -1.283 174.344 175.510 0.194 0.000 1.076 26 N CA -1.028 52.228 53.050 0.343 0.000 0.792 26 N CB 1.929 40.551 38.487 0.225 0.000 1.498 26 N HN -0.058 nan 8.380 nan 0.000 0.474 27 K N 0.140 120.607 120.400 0.112 0.000 2.426 27 K HA 0.680 5.000 4.320 -0.000 0.000 0.251 27 K C -3.070 173.493 176.600 -0.063 0.000 0.941 27 K CA -1.777 54.455 56.287 -0.092 0.000 0.808 27 K CB 1.724 34.060 32.500 -0.274 0.000 1.265 27 K HN 0.170 nan 8.250 nan 0.000 0.432 28 P HA 0.070 nan 4.420 nan 0.000 0.286 28 P C -0.354 176.908 177.300 -0.064 0.000 1.269 28 P CA -0.147 62.915 63.100 -0.063 0.000 0.787 28 P CB 1.056 32.713 31.700 -0.071 0.000 0.920 42 G N 0.960 109.900 108.800 0.234 0.000 2.591 42 G HA2 0.617 4.577 3.960 -0.000 0.000 0.306 42 G HA3 0.617 4.577 3.960 -0.000 0.000 0.306 42 G C 0.416 175.313 174.900 -0.004 0.000 1.334 42 G CA -0.822 44.411 45.100 0.221 0.000 0.981 42 G HN 0.847 nan 8.290 nan 0.000 0.491 43 I N 2.138 122.536 120.570 -0.286 0.000 2.202 43 I HA -0.037 4.133 4.170 -0.000 0.000 0.242 43 I C 1.517 177.526 176.117 -0.179 0.000 1.091 43 I CA 0.953 61.890 61.300 -0.606 0.000 1.368 43 I CB -0.099 37.415 38.000 -0.809 0.000 1.058 43 I HN 0.252 nan 8.210 nan 0.000 0.410 44 V N 2.611 122.531 119.914 0.011 0.000 3.367 44 V HA -0.092 4.028 4.120 -0.000 0.000 0.304 44 V C 1.506 177.639 176.094 0.065 0.000 1.131 44 V CA 0.946 63.277 62.300 0.052 0.000 1.233 44 V CB -0.014 31.881 31.823 0.119 0.000 1.021 44 V HN 0.823 nan 8.190 nan 0.000 0.497 45 D N -1.139 119.323 120.400 0.103 0.000 2.550 45 D HA -0.369 4.271 4.640 -0.000 0.000 0.169 45 D C 1.149 177.576 176.300 0.212 0.000 1.466 45 D CA 2.214 56.410 54.000 0.327 0.000 1.315 45 D CB -0.999 40.047 40.800 0.409 0.000 1.201 45 D HN 0.732 nan 8.370 nan 0.000 0.420 46 E N -0.400 119.845 120.200 0.075 0.000 2.028 46 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 46 E C 1.879 178.469 176.600 -0.018 0.000 0.984 46 E CA 1.504 57.923 56.400 0.031 0.000 0.800 46 E CB -0.178 29.512 29.700 -0.017 0.000 0.758 46 E HN 0.619 nan 8.360 nan 0.000 0.448 47 c N -0.028 118.526 118.600 -0.077 0.000 2.450 47 c HA -0.060 4.510 4.570 -0.000 0.000 0.279 47 c C 2.744 176.734 174.090 -0.166 0.000 1.335 47 c CA -0.001 56.264 56.329 -0.107 0.000 1.749 47 c CB -0.646 41.791 42.510 -0.121 0.000 1.963 47 c HN 0.618 nan 8.230 nan 0.000 0.501 48 c N -0.392 118.042 118.600 -0.278 0.000 2.522 48 c HA 0.072 4.642 4.570 -0.000 0.000 0.280 48 c C 1.919 175.605 174.090 -0.673 0.000 1.303 48 c CA 0.683 56.641 56.329 -0.619 0.000 1.709 48 c CB -1.256 40.604 42.510 -1.083 0.000 2.071 48 c HN 0.621 nan 8.230 nan 0.000 0.492 49 F N -0.801 119.145 119.950 -0.007 0.000 2.682 49 F HA 0.302 4.829 4.527 0.000 0.000 0.308 49 F C 2.160 177.958 175.800 -0.002 0.000 1.093 49 F CA -0.075 57.922 58.000 -0.003 0.000 1.244 49 F CB -0.197 38.803 39.000 -0.001 0.000 1.052 49 F HN 0.028 nan 8.300 nan 0.000 0.573 50 R N 0.372 120.936 120.500 0.106 0.000 3.069 50 R HA 0.332 4.672 4.340 -0.000 0.000 0.141 50 R C -0.297 176.020 176.300 0.029 0.000 1.845 50 R CA 1.084 57.230 56.100 0.076 0.000 1.419 50 R CB 0.498 30.849 30.300 0.086 0.000 1.346 50 R HN 0.145 nan 8.270 nan 0.000 0.467 51 S N -0.604 115.102 115.700 0.011 0.000 2.535 51 S HA 0.447 4.917 4.470 -0.000 0.000 0.272 51 S C -1.334 173.253 174.600 -0.022 0.000 1.149 51 S CA -0.837 57.361 58.200 -0.004 0.000 0.888 51 S CB 1.681 64.887 63.200 0.010 0.000 1.110 51 S HN 0.368 nan 8.310 nan 0.000 0.463 52 c N 2.682 121.264 118.600 -0.030 0.000 2.481 52 c HA 0.898 5.468 4.570 -0.000 0.000 0.324 52 c C -1.621 172.455 174.090 -0.025 0.000 1.170 52 c CA -0.063 56.242 56.329 -0.040 0.000 1.361 52 c CB 0.181 42.654 42.510 -0.063 0.000 1.977 52 c HN 1.156 nan 8.230 nan 0.000 0.459 53 D N 3.039 123.430 120.400 -0.016 0.000 2.596 53 D HA 0.346 4.986 4.640 -0.000 0.000 0.262 53 D C 0.606 176.908 176.300 0.004 0.000 1.210 53 D CA -0.854 53.144 54.000 -0.003 0.000 0.873 53 D CB 0.748 41.551 40.800 0.006 0.000 1.408 53 D HN 0.274 nan 8.370 nan 0.000 0.441 54 L N -0.296 120.934 121.223 0.012 0.000 2.042 54 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 54 L C 2.559 179.441 176.870 0.021 0.000 1.076 54 L CA 1.668 56.519 54.840 0.018 0.000 0.749 54 L CB -0.568 41.505 42.059 0.024 0.000 0.893 54 L HN 0.483 nan 8.230 nan 0.000 0.432 55 R N 0.184 120.699 120.500 0.025 0.000 2.070 55 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 55 R C 2.564 178.900 176.300 0.061 0.000 1.137 55 R CA 1.424 57.545 56.100 0.035 0.000 0.945 55 R CB -1.089 29.230 30.300 0.031 0.000 0.845 55 R HN 0.190 nan 8.270 nan 0.000 0.430 56 R N 1.792 122.330 120.500 0.063 0.000 2.127 56 R HA 0.013 4.353 4.340 -0.000 0.000 0.238 56 R C 2.345 178.725 176.300 0.134 0.000 1.134 56 R CA 1.861 58.023 56.100 0.103 0.000 0.975 56 R CB -1.494 28.841 30.300 0.058 0.000 0.865 56 R HN 0.363 nan 8.270 nan 0.000 0.447 57 L N 0.014 121.271 121.223 0.058 0.000 2.056 57 L HA -0.131 4.208 4.340 -0.000 0.000 0.207 57 L C 2.924 179.856 176.870 0.103 0.000 1.078 57 L CA 1.607 56.466 54.840 0.032 0.000 0.749 57 L CB -0.274 41.770 42.059 -0.026 0.000 0.901 57 L HN 0.514 nan 8.230 nan 0.000 0.433 58 E N 0.421 120.670 120.200 0.081 0.000 2.268 58 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 58 E C 2.100 178.760 176.600 0.100 0.000 0.995 58 E CA 0.830 57.269 56.400 0.064 0.000 0.836 58 E CB 0.054 29.770 29.700 0.026 0.000 0.763 58 E HN 0.502 nan 8.360 nan 0.000 0.491 59 M N -0.536 119.156 119.600 0.153 0.000 2.549 59 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 59 M C 0.553 176.859 176.300 0.010 0.000 1.076 59 M CA 0.928 56.281 55.300 0.089 0.000 1.090 59 M CB 0.053 32.712 32.600 0.098 0.000 1.418 59 M HN 0.065 nan 8.290 nan 0.000 0.486 60 Y N -1.479 118.871 120.300 0.082 0.000 2.584 60 Y HA 0.201 4.751 4.550 -0.000 0.000 0.254 60 Y C 0.781 176.773 175.900 0.152 0.000 1.177 60 Y CA -1.045 57.144 58.100 0.147 0.000 1.216 60 Y CB 0.065 38.605 38.460 0.133 0.000 1.172 60 Y HN 0.094 nan 8.280 nan 0.000 0.529 61 c N 1.006 119.713 118.600 0.179 0.000 2.520 61 c HA 0.663 5.233 4.570 -0.000 0.000 0.376 61 c C 1.088 175.211 174.090 0.055 0.000 1.268 61 c CA -1.275 55.101 56.329 0.078 0.000 2.414 61 c CB 0.107 42.639 42.510 0.037 0.000 2.521 61 c HN 0.533 nan 8.230 nan 0.000 0.618 62 A N 3.545 126.307 122.820 -0.096 0.000 2.520 62 A HA 0.427 4.747 4.320 -0.000 0.000 0.245 62 A C -1.870 175.757 177.584 0.073 0.000 1.072 62 A CA -0.375 51.661 52.037 -0.001 0.000 0.761 62 A CB -0.620 18.297 19.000 -0.138 0.000 1.004 62 A HN 0.761 nan 8.150 nan 0.000 0.499 63 P HA 0.000 nan 4.420 nan 0.000 0.000 63 P CA 0.000 63.137 63.100 0.062 0.000 0.000 63 P CB 0.000 31.733 31.700 0.055 0.000 0.000