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 1loc_1_H DATA FIRST_RESID 2 DATA SEQUENCE TSYTLNEVVP LKEFVPEWVR IGFSATTGAE FAAHEVLSWY FHSELAG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.603 174.700 -0.162 0.000 1.109 2 T CA 0.000 62.032 62.100 -0.113 0.000 1.349 2 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 3 S N 1.334 116.845 115.700 -0.316 0.000 2.568 3 S HA 0.837 5.313 4.470 0.009 0.000 0.293 3 S C -1.623 172.680 174.600 -0.496 0.000 1.089 3 S CA -0.892 57.173 58.200 -0.225 0.000 0.945 3 S CB 1.142 64.282 63.200 -0.100 0.000 1.077 3 S HN 0.624 nan 8.310 nan 0.000 0.485 4 Y N 0.422 120.730 120.300 0.013 0.000 2.373 4 Y HA 0.543 5.098 4.550 0.008 0.000 0.336 4 Y C 0.331 176.241 175.900 0.016 0.000 0.979 4 Y CA -0.665 57.443 58.100 0.013 0.000 1.080 4 Y CB 2.098 40.565 38.460 0.012 0.000 1.190 4 Y HN 0.501 nan 8.280 nan 0.000 0.446 5 T N 4.329 118.958 114.554 0.124 0.000 2.908 5 T HA 0.717 5.072 4.350 0.009 0.000 0.290 5 T C -1.710 173.038 174.700 0.080 0.000 1.034 5 T CA -0.658 61.494 62.100 0.086 0.000 1.010 5 T CB 1.784 70.681 68.868 0.048 0.000 1.068 5 T HN 0.395 nan 8.240 nan 0.000 0.481 6 L N 3.078 124.339 121.223 0.065 0.000 2.482 6 L HA 0.695 5.040 4.340 0.009 0.000 0.263 6 L C -1.778 175.117 176.870 0.042 0.000 0.957 6 L CA -0.479 54.392 54.840 0.050 0.000 0.836 6 L CB 2.004 44.092 42.059 0.048 0.000 1.324 6 L HN 0.844 nan 8.230 nan 0.000 0.406 7 N N 2.288 121.009 118.700 0.034 0.000 2.455 7 N HA 0.870 5.615 4.740 0.009 0.000 0.278 7 N C -1.612 173.915 175.510 0.028 0.000 1.291 7 N CA -0.815 52.254 53.050 0.033 0.000 0.780 7 N CB 1.859 40.365 38.487 0.031 0.000 1.520 7 N HN 0.478 nan 8.380 nan 0.000 0.486 8 E N -0.504 119.713 120.200 0.029 0.000 2.388 8 E HA 0.395 4.750 4.350 0.009 0.000 0.281 8 E C -2.062 174.559 176.600 0.036 0.000 1.046 8 E CA -0.705 55.712 56.400 0.027 0.000 0.825 8 E CB 1.841 31.553 29.700 0.020 0.000 1.243 8 E HN 0.367 nan 8.360 nan 0.000 0.438 9 V N 3.116 123.054 119.914 0.040 0.000 2.408 9 V HA 0.454 4.579 4.120 0.009 0.000 0.267 9 V C -0.243 175.896 176.094 0.076 0.000 1.047 9 V CA -0.295 62.036 62.300 0.052 0.000 0.937 9 V CB 0.807 32.658 31.823 0.047 0.000 0.999 9 V HN 0.508 nan 8.190 nan 0.000 0.472 10 V N 3.950 123.924 119.914 0.099 0.000 2.447 10 V HA 0.527 4.652 4.120 0.009 0.000 0.292 10 V C -2.616 173.599 176.094 0.201 0.000 1.021 10 V CA -2.328 60.077 62.300 0.175 0.000 0.850 10 V CB 1.287 33.188 31.823 0.130 0.000 1.005 10 V HN 0.700 nan 8.190 nan 0.000 0.426 11 P HA 0.343 nan 4.420 nan 0.000 0.256 11 P C 1.169 178.473 177.300 0.007 0.000 1.688 11 P CA -0.090 63.048 63.100 0.064 0.000 1.162 11 P CB 0.497 32.181 31.700 -0.027 0.000 1.870 12 L N 2.021 123.299 121.223 0.092 0.000 2.089 12 L HA -0.266 4.079 4.340 0.009 0.000 0.213 12 L C 2.271 179.121 176.870 -0.035 0.000 1.079 12 L CA 1.789 56.693 54.840 0.107 0.000 0.758 12 L CB -0.569 41.538 42.059 0.080 0.000 0.891 12 L HN 0.374 nan 8.230 nan 0.000 0.433 13 K N -0.727 119.612 120.400 -0.101 0.000 2.442 13 K HA -0.139 4.186 4.320 0.009 0.000 0.198 13 K C 1.413 177.878 176.600 -0.225 0.000 1.042 13 K CA 0.946 57.158 56.287 -0.126 0.000 0.958 13 K CB -0.030 32.407 32.500 -0.104 0.000 0.766 13 K HN 0.248 nan 8.250 nan 0.000 0.474 14 E N 0.162 120.090 120.200 -0.453 0.000 2.299 14 E HA -0.035 4.320 4.350 0.009 0.000 0.193 14 E C 1.029 177.211 176.600 -0.696 0.000 0.998 14 E CA 0.752 56.755 56.400 -0.662 0.000 0.851 14 E CB 0.014 29.119 29.700 -0.992 0.000 0.795 14 E HN 0.455 nan 8.360 nan 0.000 0.492 15 F N -0.245 119.704 119.950 -0.001 0.000 2.637 15 F HA 0.072 4.604 4.527 0.008 0.000 0.284 15 F C 1.164 176.966 175.800 0.003 0.000 1.105 15 F CA -0.355 57.646 58.000 0.002 0.000 1.356 15 F CB -0.103 38.898 39.000 0.002 0.000 1.096 15 F HN -0.267 nan 8.300 nan 0.000 0.616 16 V N -1.474 118.511 119.914 0.118 0.000 2.850 16 V HA 0.667 4.792 4.120 0.009 0.000 0.315 16 V C -2.324 173.791 176.094 0.036 0.000 1.064 16 V CA -2.420 59.927 62.300 0.079 0.000 0.979 16 V CB 0.677 32.545 31.823 0.076 0.000 1.039 16 V HN -0.177 nan 8.190 nan 0.000 0.452 17 P HA 0.323 nan 4.420 nan 0.000 0.274 17 P C 0.524 177.837 177.300 0.022 0.000 1.260 17 P CA -0.342 62.784 63.100 0.042 0.000 0.793 17 P CB 0.598 32.340 31.700 0.070 0.000 1.048 18 E N -1.105 119.109 120.200 0.023 0.000 2.150 18 E HA -0.099 4.256 4.350 0.009 0.000 0.193 18 E C -0.245 176.235 176.600 -0.201 0.000 0.985 18 E CA 1.087 57.438 56.400 -0.081 0.000 0.814 18 E CB -0.046 29.622 29.700 -0.054 0.000 0.752 18 E HN 0.418 nan 8.360 nan 0.000 0.466 19 W N 0.560 121.856 121.300 -0.008 0.000 2.573 19 W HA 0.397 5.062 4.660 0.008 0.000 0.326 19 W C -0.483 176.028 176.519 -0.013 0.000 1.049 19 W CA -0.836 56.502 57.345 -0.012 0.000 1.220 19 W CB 1.367 30.818 29.460 -0.015 0.000 1.373 19 W HN -0.269 nan 8.180 nan 0.000 0.507 20 V N 0.376 120.400 119.914 0.184 0.000 3.102 20 V HA 0.689 4.814 4.120 0.009 0.000 0.312 20 V C -0.520 175.615 176.094 0.067 0.000 1.135 20 V CA -1.694 60.663 62.300 0.094 0.000 1.022 20 V CB 2.077 33.923 31.823 0.038 0.000 1.056 20 V HN 0.528 nan 8.190 nan 0.000 0.436 21 R N 1.569 122.081 120.500 0.020 0.000 2.664 21 R HA 0.735 5.081 4.340 0.009 0.000 0.286 21 R C -0.798 175.465 176.300 -0.061 0.000 0.967 21 R CA -0.584 55.501 56.100 -0.024 0.000 0.933 21 R CB 2.178 32.471 30.300 -0.011 0.000 1.146 21 R HN 0.980 nan 8.270 nan 0.000 0.468 22 I N -1.895 118.605 120.570 -0.116 0.000 2.562 22 I HA 0.898 5.073 4.170 0.009 0.000 0.301 22 I C 0.082 176.145 176.117 -0.091 0.000 1.003 22 I CA -0.609 60.609 61.300 -0.136 0.000 1.127 22 I CB 2.368 40.199 38.000 -0.283 0.000 1.304 22 I HN 0.666 nan 8.210 nan 0.000 0.446 23 G N 3.419 112.092 108.800 -0.211 0.000 2.494 23 G HA2 0.586 4.551 3.960 0.009 0.000 0.308 23 G HA3 0.586 4.551 3.960 0.009 0.000 0.308 23 G C -2.021 172.505 174.900 -0.623 0.000 1.263 23 G CA -0.681 44.202 45.100 -0.362 0.000 0.840 23 G HN 0.515 nan 8.290 nan 0.000 0.479 24 F N -0.073 119.753 119.950 -0.206 0.000 2.576 24 F HA 0.849 5.380 4.527 0.008 0.000 0.313 24 F C 0.451 176.167 175.800 -0.139 0.000 1.078 24 F CA -0.827 57.041 58.000 -0.220 0.000 0.921 24 F CB 2.619 41.439 39.000 -0.300 0.000 1.232 24 F HN 0.503 nan 8.300 nan 0.000 0.459 25 S N 0.899 116.646 115.700 0.078 0.000 2.569 25 S HA 0.952 5.427 4.470 0.009 0.000 0.280 25 S C -1.446 173.112 174.600 -0.071 0.000 1.111 25 S CA -0.348 57.851 58.200 -0.002 0.000 0.887 25 S CB 1.600 64.787 63.200 -0.022 0.000 1.095 25 S HN 1.034 nan 8.310 nan 0.000 0.476 26 A N 1.796 124.544 122.820 -0.121 0.000 2.589 26 A HA 0.831 5.156 4.320 0.009 0.000 0.296 26 A C -0.517 176.950 177.584 -0.194 0.000 1.062 26 A CA -0.544 51.325 52.037 -0.280 0.000 0.686 26 A CB 1.384 20.127 19.000 -0.429 0.000 1.282 26 A HN 1.088 nan 8.150 nan 0.000 0.404 27 T N -1.269 113.162 114.554 -0.205 0.000 2.883 27 T HA 0.902 5.257 4.350 0.009 0.000 0.296 27 T C -0.165 174.555 174.700 0.034 0.000 1.117 27 T CA -0.066 62.000 62.100 -0.056 0.000 1.006 27 T CB 1.600 70.448 68.868 -0.033 0.000 1.191 27 T HN 1.788 nan 8.240 nan 0.000 0.508 28 T N -2.051 112.555 114.554 0.086 0.000 2.901 28 T HA 0.869 5.224 4.350 0.009 0.000 0.293 28 T C 0.378 175.139 174.700 0.101 0.000 1.084 28 T CA -0.223 61.963 62.100 0.143 0.000 1.008 28 T CB 1.681 70.674 68.868 0.208 0.000 1.170 28 T HN 1.120 nan 8.240 nan 0.000 0.509 29 G N -0.106 108.760 108.800 0.111 0.000 3.359 29 G HA2 0.582 4.547 3.960 0.009 0.000 0.187 29 G HA3 0.582 4.547 3.960 0.009 0.000 0.187 29 G C 1.225 176.193 174.900 0.115 0.000 1.294 29 G CA -0.009 45.139 45.100 0.081 0.000 0.769 29 G HN 1.036 nan 8.290 nan 0.000 0.733 30 A N -0.501 122.370 122.820 0.085 0.000 1.972 30 A HA 0.231 4.556 4.320 0.009 0.000 0.219 30 A C 1.089 178.744 177.584 0.118 0.000 1.169 30 A CA 1.355 53.449 52.037 0.095 0.000 0.635 30 A CB -0.323 18.706 19.000 0.047 0.000 0.810 30 A HN 0.506 nan 8.150 nan 0.000 0.446 31 E N -1.972 118.260 120.200 0.054 0.000 2.264 31 E HA 0.627 4.983 4.350 0.009 0.000 0.260 31 E C -1.019 175.596 176.600 0.025 0.000 0.961 31 E CA -0.729 55.608 56.400 -0.106 0.000 0.834 31 E CB 1.526 31.120 29.700 -0.177 0.000 1.230 31 E HN 0.422 nan 8.360 nan 0.000 0.412 32 F N -1.427 118.527 119.950 0.007 0.000 2.741 32 F HA 0.871 5.403 4.527 0.008 0.000 0.313 32 F C -1.266 174.516 175.800 -0.030 0.000 1.153 32 F CA -1.096 56.911 58.000 0.012 0.000 0.931 32 F CB 1.045 40.048 39.000 0.006 0.000 1.335 32 F HN 0.538 nan 8.300 nan 0.000 0.460 33 A N 0.489 123.419 122.820 0.183 0.000 2.601 33 A HA 0.863 5.188 4.320 0.009 0.000 0.291 33 A C -1.575 175.922 177.584 -0.145 0.000 1.075 33 A CA -0.574 51.437 52.037 -0.042 0.000 0.671 33 A CB 0.741 19.583 19.000 -0.264 0.000 1.277 33 A HN 1.966 nan 8.150 nan 0.000 0.417 34 A N 0.363 123.085 122.820 -0.163 0.000 2.354 34 A HA 0.648 4.973 4.320 0.009 0.000 0.269 34 A C -0.511 176.888 177.584 -0.308 0.000 1.109 34 A CA 0.023 51.975 52.037 -0.142 0.000 0.800 34 A CB -0.204 18.754 19.000 -0.069 0.000 1.045 34 A HN 0.899 nan 8.150 nan 0.000 0.489 35 H N 0.858 119.915 119.070 -0.021 0.000 2.727 35 H HA 0.505 5.066 4.556 0.008 0.000 0.330 35 H C -0.845 174.436 175.328 -0.077 0.000 0.986 35 H CA -0.299 55.718 56.048 -0.052 0.000 1.251 35 H CB 1.262 30.992 29.762 -0.052 0.000 1.493 35 H HN 0.766 nan 8.280 nan 0.000 0.515 36 E N 1.985 122.179 120.200 -0.010 0.000 2.367 36 E HA 0.527 4.882 4.350 0.009 0.000 0.273 36 E C -1.042 175.478 176.600 -0.133 0.000 0.903 36 E CA -1.118 55.244 56.400 -0.062 0.000 0.764 36 E CB 3.273 32.947 29.700 -0.044 0.000 1.252 36 E HN 0.148 nan 8.360 nan 0.000 0.446 37 V N 2.834 122.643 119.914 -0.174 0.000 2.495 37 V HA 0.161 4.286 4.120 0.009 0.000 0.298 37 V C 0.068 176.103 176.094 -0.098 0.000 1.031 37 V CA -0.424 61.729 62.300 -0.245 0.000 0.871 37 V CB 1.425 32.945 31.823 -0.505 0.000 0.988 37 V HN 0.629 nan 8.190 nan 0.000 0.432 38 L N 3.242 124.429 121.223 -0.059 0.000 2.408 38 L HA 0.321 4.666 4.340 0.009 0.000 0.215 38 L C 0.849 177.755 176.870 0.060 0.000 1.081 38 L CA 0.849 55.692 54.840 0.005 0.000 0.840 38 L CB 0.289 42.350 42.059 0.004 0.000 1.002 38 L HN 0.876 nan 8.230 nan 0.000 0.468 39 S N -3.039 112.719 115.700 0.097 0.000 2.567 39 S HA 0.545 5.020 4.470 0.009 0.000 0.270 39 S C -2.021 172.784 174.600 0.342 0.000 1.152 39 S CA -0.805 57.514 58.200 0.198 0.000 0.835 39 S CB 1.779 65.078 63.200 0.164 0.000 1.115 39 S HN 0.059 nan 8.310 nan 0.000 0.459 40 W N 1.663 123.077 121.300 0.190 0.000 3.259 40 W HA 0.697 5.360 4.660 0.006 0.000 0.331 40 W C -2.636 174.050 176.519 0.279 0.000 1.144 40 W CA -1.395 56.107 57.345 0.263 0.000 1.227 40 W CB 1.365 31.012 29.460 0.312 0.000 1.371 40 W HN 0.863 nan 8.180 nan 0.000 0.491 41 Y N 7.189 127.721 120.300 0.385 0.000 2.442 41 Y HA 0.708 5.264 4.550 0.010 0.000 0.344 41 Y C -2.097 173.892 175.900 0.148 0.000 0.976 41 Y CA -1.852 56.335 58.100 0.146 0.000 1.040 41 Y CB 1.453 40.005 38.460 0.152 0.000 1.228 41 Y HN 0.276 nan 8.280 nan 0.000 0.451 42 F N 5.751 125.009 119.950 -1.153 0.000 2.588 42 F HA 0.563 5.094 4.527 0.007 0.000 0.310 42 F C -1.879 173.512 175.800 -0.681 0.000 1.082 42 F CA -0.499 57.050 58.000 -0.752 0.000 0.929 42 F CB 1.488 40.156 39.000 -0.553 0.000 1.254 42 F HN 0.723 nan 8.300 nan 0.000 0.455 43 H N 2.421 120.760 119.070 -1.218 0.000 2.947 43 H HA 0.654 5.216 4.556 0.009 0.000 0.354 43 H C -1.640 173.198 175.328 -0.817 0.000 1.085 43 H CA -0.300 55.332 56.048 -0.695 0.000 1.253 43 H CB 1.810 31.400 29.762 -0.286 0.000 1.757 43 H HN 0.660 nan 8.280 nan 0.000 0.523 44 S N 3.541 118.656 115.700 -0.975 0.000 2.634 44 S HA 0.712 5.187 4.470 0.009 0.000 0.296 44 S C -1.067 173.155 174.600 -0.630 0.000 1.104 44 S CA -1.002 56.817 58.200 -0.636 0.000 0.920 44 S CB 2.395 65.463 63.200 -0.219 0.000 1.111 44 S HN 0.784 nan 8.310 nan 0.000 0.493 45 E N 0.177 120.166 120.200 -0.351 0.000 2.321 45 E HA 0.614 4.969 4.350 0.009 0.000 0.281 45 E C -1.967 174.554 176.600 -0.132 0.000 0.910 45 E CA -1.004 55.268 56.400 -0.214 0.000 0.770 45 E CB 1.534 31.165 29.700 -0.115 0.000 1.225 45 E HN 0.483 nan 8.360 nan 0.000 0.417 46 L N 2.068 123.227 121.223 -0.107 0.000 2.376 46 L HA 0.741 5.086 4.340 0.009 0.000 0.275 46 L C -0.970 175.859 176.870 -0.068 0.000 0.987 46 L CA -0.377 54.404 54.840 -0.098 0.000 0.828 46 L CB 1.742 43.719 42.059 -0.136 0.000 1.249 46 L HN 0.823 nan 8.230 nan 0.000 0.409 47 A N 3.260 126.048 122.820 -0.053 0.000 2.440 47 A HA 0.761 5.086 4.320 0.009 0.000 0.251 47 A C 0.351 177.912 177.584 -0.038 0.000 1.089 47 A CA 0.562 52.577 52.037 -0.036 0.000 0.779 47 A CB 0.019 19.002 19.000 -0.028 0.000 1.022 47 A HN 1.082 nan 8.150 nan 0.000 0.492 48 G N 0.000 108.784 108.800 -0.027 0.000 0.000 48 G HA2 0.000 3.965 3.960 0.009 0.000 0.000 48 G HA3 0.000 3.965 3.960 0.009 0.000 0.000 48 G CA 0.000 45.086 45.100 -0.024 0.000 0.000 48 G HN 0.000 nan 8.290 nan 0.000 0.000