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 1loa_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 0.000 174.644 174.700 -0.093 0.000 1.109 2 T CA 0.000 62.065 62.100 -0.059 0.000 1.349 2 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 3 S N -0.230 115.300 115.700 -0.283 0.000 2.627 3 S HA 0.886 5.361 4.470 0.009 0.000 0.283 3 S C -1.961 172.355 174.600 -0.473 0.000 1.127 3 S CA -0.894 57.206 58.200 -0.167 0.000 0.863 3 S CB 1.266 64.423 63.200 -0.072 0.000 1.121 3 S HN 0.748 nan 8.310 nan 0.000 0.479 4 Y N 0.017 120.328 120.300 0.018 0.000 2.479 4 Y HA 0.581 5.136 4.550 0.008 0.000 0.338 4 Y C 0.056 175.968 175.900 0.020 0.000 1.055 4 Y CA -0.666 57.444 58.100 0.017 0.000 1.023 4 Y CB 2.168 40.638 38.460 0.016 0.000 1.287 4 Y HN 0.579 nan 8.280 nan 0.000 0.447 5 T N 3.622 118.252 114.554 0.126 0.000 2.916 5 T HA 0.790 5.146 4.350 0.009 0.000 0.292 5 T C -1.764 172.983 174.700 0.080 0.000 1.055 5 T CA -0.722 61.431 62.100 0.089 0.000 1.009 5 T CB 2.108 71.006 68.868 0.049 0.000 1.118 5 T HN 0.459 nan 8.240 nan 0.000 0.497 6 L N 2.070 123.332 121.223 0.064 0.000 2.505 6 L HA 0.655 5.000 4.340 0.009 0.000 0.259 6 L C -1.892 175.004 176.870 0.044 0.000 0.952 6 L CA -0.325 54.547 54.840 0.052 0.000 0.840 6 L CB 2.203 44.294 42.059 0.052 0.000 1.358 6 L HN 0.756 nan 8.230 nan 0.000 0.409 7 N N 2.551 121.273 118.700 0.037 0.000 2.357 7 N HA 0.864 5.610 4.740 0.009 0.000 0.284 7 N C -1.722 173.807 175.510 0.032 0.000 1.236 7 N CA -0.887 52.184 53.050 0.034 0.000 0.774 7 N CB 2.031 40.536 38.487 0.030 0.000 1.534 7 N HN 0.457 nan 8.380 nan 0.000 0.478 8 E N -0.211 120.009 120.200 0.034 0.000 2.403 8 E HA 0.222 4.577 4.350 0.009 0.000 0.280 8 E C -1.663 174.963 176.600 0.043 0.000 1.101 8 E CA -0.560 55.861 56.400 0.035 0.000 0.856 8 E CB 2.128 31.847 29.700 0.032 0.000 1.303 8 E HN 0.239 nan 8.360 nan 0.000 0.441 9 V N 1.896 121.839 119.914 0.048 0.000 2.304 9 V HA 0.248 4.373 4.120 0.009 0.000 0.262 9 V C -0.125 176.022 176.094 0.088 0.000 1.061 9 V CA -0.478 61.854 62.300 0.055 0.000 0.872 9 V CB 1.116 32.965 31.823 0.044 0.000 1.077 9 V HN 0.347 nan 8.190 nan 0.000 0.480 10 V N 8.660 128.639 119.914 0.107 0.000 2.313 10 V HA 0.535 4.661 4.120 0.009 0.000 0.278 10 V C -1.856 174.345 176.094 0.179 0.000 1.017 10 V CA -2.038 60.385 62.300 0.204 0.000 0.823 10 V CB 1.943 33.876 31.823 0.183 0.000 1.010 10 V HN 0.751 nan 8.190 nan 0.000 0.443 11 P HA 0.072 nan 4.420 nan 0.000 0.245 11 P C 1.410 178.579 177.300 -0.218 0.000 1.670 11 P CA 0.080 63.132 63.100 -0.080 0.000 1.146 11 P CB 0.355 31.955 31.700 -0.165 0.000 1.954 12 L N 1.117 122.330 121.223 -0.017 0.000 2.085 12 L HA -0.266 4.080 4.340 0.009 0.000 0.218 12 L C 2.540 179.340 176.870 -0.116 0.000 1.080 12 L CA 2.032 56.885 54.840 0.021 0.000 0.776 12 L CB -0.773 41.310 42.059 0.040 0.000 0.891 12 L HN 0.274 nan 8.230 nan 0.000 0.437 13 K N -0.063 120.239 120.400 -0.163 0.000 2.286 13 K HA -0.206 4.120 4.320 0.009 0.000 0.203 13 K C 1.710 178.167 176.600 -0.238 0.000 1.045 13 K CA 1.368 57.556 56.287 -0.165 0.000 0.935 13 K CB 0.142 32.557 32.500 -0.141 0.000 0.737 13 K HN 0.347 nan 8.250 nan 0.000 0.460 14 E N -0.566 119.343 120.200 -0.485 0.000 2.250 14 E HA -0.060 4.296 4.350 0.009 0.000 0.192 14 E C 1.482 177.815 176.600 -0.445 0.000 0.986 14 E CA 0.733 56.777 56.400 -0.594 0.000 0.849 14 E CB 0.050 29.176 29.700 -0.956 0.000 0.797 14 E HN 0.352 nan 8.360 nan 0.000 0.482 15 F N 0.475 120.424 119.950 -0.002 0.000 2.514 15 F HA 0.076 4.608 4.527 0.009 0.000 0.281 15 F C 1.323 177.124 175.800 0.002 0.000 1.060 15 F CA -0.436 57.565 58.000 0.001 0.000 1.397 15 F CB -0.466 38.535 39.000 0.001 0.000 1.129 15 F HN -0.255 nan 8.300 nan 0.000 0.620 16 V N -0.558 119.442 119.914 0.145 0.000 2.834 16 V HA 0.614 4.740 4.120 0.009 0.000 0.313 16 V C -2.037 174.084 176.094 0.045 0.000 1.060 16 V CA -1.917 60.437 62.300 0.090 0.000 0.989 16 V CB 0.916 32.786 31.823 0.078 0.000 1.041 16 V HN -0.080 nan 8.190 nan 0.000 0.459 17 P HA 0.297 nan 4.420 nan 0.000 0.286 17 P C 0.558 177.867 177.300 0.016 0.000 1.293 17 P CA -0.169 62.957 63.100 0.042 0.000 0.770 17 P CB 0.938 32.681 31.700 0.071 0.000 1.206 18 E N -0.968 119.238 120.200 0.009 0.000 2.085 18 E HA -0.139 4.217 4.350 0.009 0.000 0.194 18 E C -0.053 176.396 176.600 -0.252 0.000 0.994 18 E CA 1.399 57.734 56.400 -0.108 0.000 0.801 18 E CB -0.111 29.547 29.700 -0.069 0.000 0.743 18 E HN 0.443 nan 8.360 nan 0.000 0.453 19 W N 0.904 122.203 121.300 -0.002 0.000 2.417 19 W HA 0.345 5.010 4.660 0.008 0.000 0.315 19 W C -0.326 176.190 176.519 -0.005 0.000 1.045 19 W CA -0.830 56.512 57.345 -0.005 0.000 1.221 19 W CB 1.319 30.774 29.460 -0.008 0.000 1.309 19 W HN -0.217 nan 8.180 nan 0.000 0.453 20 V N 0.678 120.717 119.914 0.210 0.000 3.155 20 V HA 0.698 4.823 4.120 0.009 0.000 0.313 20 V C -0.420 175.729 176.094 0.092 0.000 1.162 20 V CA -1.629 60.741 62.300 0.117 0.000 1.048 20 V CB 2.045 33.904 31.823 0.060 0.000 1.092 20 V HN 0.467 nan 8.190 nan 0.000 0.447 21 R N 1.016 121.539 120.500 0.039 0.000 2.711 21 R HA 0.769 5.114 4.340 0.009 0.000 0.284 21 R C -0.998 175.283 176.300 -0.033 0.000 0.968 21 R CA -0.509 55.590 56.100 -0.002 0.000 0.924 21 R CB 2.147 32.449 30.300 0.003 0.000 1.162 21 R HN 0.957 nan 8.270 nan 0.000 0.465 22 I N -2.262 118.260 120.570 -0.080 0.000 2.740 22 I HA 0.925 5.101 4.170 0.009 0.000 0.303 22 I C 0.174 176.245 176.117 -0.077 0.000 1.044 22 I CA -0.708 60.533 61.300 -0.097 0.000 1.064 22 I CB 2.549 40.424 38.000 -0.207 0.000 1.249 22 I HN 0.674 nan 8.210 nan 0.000 0.433 23 G N 2.493 111.182 108.800 -0.185 0.000 2.428 23 G HA2 0.562 4.528 3.960 0.009 0.000 0.305 23 G HA3 0.562 4.528 3.960 0.009 0.000 0.305 23 G C -1.917 172.657 174.900 -0.544 0.000 1.260 23 G CA -0.771 44.125 45.100 -0.339 0.000 0.853 23 G HN 0.532 nan 8.290 nan 0.000 0.480 24 F N -0.189 119.613 119.950 -0.247 0.000 2.598 24 F HA 0.878 5.410 4.527 0.008 0.000 0.327 24 F C 0.556 176.267 175.800 -0.148 0.000 1.057 24 F CA -0.792 57.069 58.000 -0.231 0.000 0.957 24 F CB 2.560 41.373 39.000 -0.312 0.000 1.278 24 F HN 0.577 nan 8.300 nan 0.000 0.484 25 S N 0.469 116.225 115.700 0.094 0.000 2.579 25 S HA 0.928 5.403 4.470 0.009 0.000 0.272 25 S C -1.705 172.858 174.600 -0.063 0.000 1.141 25 S CA -0.271 57.932 58.200 0.005 0.000 0.843 25 S CB 1.682 64.876 63.200 -0.009 0.000 1.122 25 S HN 1.235 nan 8.310 nan 0.000 0.468 26 A N 1.573 124.338 122.820 -0.091 0.000 2.594 26 A HA 0.773 5.098 4.320 0.009 0.000 0.296 26 A C -0.581 176.947 177.584 -0.093 0.000 1.056 26 A CA -0.364 51.547 52.037 -0.210 0.000 0.693 26 A CB 1.084 19.906 19.000 -0.295 0.000 1.278 26 A HN 1.269 nan 8.150 nan 0.000 0.408 27 T N -0.998 113.498 114.554 -0.097 0.000 2.901 27 T HA 0.916 5.272 4.350 0.009 0.000 0.293 27 T C -0.173 174.598 174.700 0.118 0.000 1.084 27 T CA -0.123 61.988 62.100 0.019 0.000 1.008 27 T CB 1.657 70.525 68.868 -0.000 0.000 1.170 27 T HN 1.740 nan 8.240 nan 0.000 0.509 28 T N -1.934 112.697 114.554 0.129 0.000 2.906 28 T HA 0.856 5.211 4.350 0.009 0.000 0.295 28 T C 0.367 175.134 174.700 0.112 0.000 1.075 28 T CA -0.318 61.881 62.100 0.165 0.000 1.005 28 T CB 1.779 70.771 68.868 0.207 0.000 1.136 28 T HN 1.080 nan 8.240 nan 0.000 0.498 29 G N 0.028 108.893 108.800 0.109 0.000 3.359 29 G HA2 0.572 4.537 3.960 0.009 0.000 0.187 29 G HA3 0.572 4.537 3.960 0.009 0.000 0.187 29 G C 1.189 176.152 174.900 0.105 0.000 1.294 29 G CA -0.058 45.090 45.100 0.079 0.000 0.769 29 G HN 1.013 nan 8.290 nan 0.000 0.733 30 A N -0.479 122.386 122.820 0.075 0.000 2.125 30 A HA 0.251 4.577 4.320 0.009 0.000 0.219 30 A C 1.012 178.657 177.584 0.102 0.000 1.156 30 A CA 1.248 53.338 52.037 0.087 0.000 0.671 30 A CB -0.332 18.695 19.000 0.044 0.000 0.794 30 A HN 0.478 nan 8.150 nan 0.000 0.459 31 E N -1.838 118.387 120.200 0.042 0.000 2.355 31 E HA 0.666 5.021 4.350 0.009 0.000 0.261 31 E C -1.133 175.440 176.600 -0.045 0.000 0.943 31 E CA -0.773 55.530 56.400 -0.162 0.000 0.806 31 E CB 1.576 31.135 29.700 -0.234 0.000 1.286 31 E HN 0.362 nan 8.360 nan 0.000 0.424 32 F N -1.892 118.056 119.950 -0.004 0.000 2.741 32 F HA 0.834 5.366 4.527 0.009 0.000 0.311 32 F C -1.336 174.425 175.800 -0.065 0.000 1.149 32 F CA -1.051 56.940 58.000 -0.015 0.000 0.930 32 F CB 1.036 40.023 39.000 -0.022 0.000 1.312 32 F HN 0.601 nan 8.300 nan 0.000 0.450 33 A N 0.519 123.382 122.820 0.072 0.000 2.581 33 A HA 0.922 5.248 4.320 0.009 0.000 0.290 33 A C -1.711 175.697 177.584 -0.293 0.000 1.119 33 A CA -0.621 51.348 52.037 -0.113 0.000 0.670 33 A CB 0.861 19.707 19.000 -0.255 0.000 1.280 33 A HN 1.967 nan 8.150 nan 0.000 0.425 34 A N 0.184 122.842 122.820 -0.270 0.000 2.301 34 A HA 0.657 4.982 4.320 0.009 0.000 0.298 34 A C -0.667 176.702 177.584 -0.358 0.000 1.185 34 A CA -0.149 51.750 52.037 -0.231 0.000 0.830 34 A CB -0.218 18.720 19.000 -0.104 0.000 1.112 34 A HN 0.830 nan 8.150 nan 0.000 0.508 35 H N 1.225 120.280 119.070 -0.026 0.000 2.638 35 H HA 0.487 5.048 4.556 0.009 0.000 0.317 35 H C -0.844 174.430 175.328 -0.090 0.000 1.006 35 H CA -0.243 55.770 56.048 -0.057 0.000 1.222 35 H CB 1.162 30.889 29.762 -0.058 0.000 1.419 35 H HN 0.749 nan 8.280 nan 0.000 0.489 36 E N 2.315 122.507 120.200 -0.013 0.000 2.272 36 E HA 0.382 4.738 4.350 0.009 0.000 0.269 36 E C -0.987 175.532 176.600 -0.137 0.000 0.877 36 E CA -0.997 55.358 56.400 -0.075 0.000 0.755 36 E CB 3.083 32.752 29.700 -0.053 0.000 1.192 36 E HN 0.195 nan 8.360 nan 0.000 0.422 37 V N 3.881 123.665 119.914 -0.217 0.000 2.370 37 V HA 0.099 4.225 4.120 0.009 0.000 0.279 37 V C 0.598 176.620 176.094 -0.121 0.000 1.029 37 V CA -0.354 61.782 62.300 -0.274 0.000 0.870 37 V CB 0.965 32.428 31.823 -0.600 0.000 0.984 37 V HN 0.655 nan 8.190 nan 0.000 0.451 38 L N 3.641 124.832 121.223 -0.053 0.000 2.418 38 L HA 0.186 4.532 4.340 0.009 0.000 0.218 38 L C 0.926 177.829 176.870 0.055 0.000 1.125 38 L CA 0.878 55.720 54.840 0.004 0.000 0.835 38 L CB -0.240 41.828 42.059 0.015 0.000 0.953 38 L HN 0.916 nan 8.230 nan 0.000 0.454 39 S N -3.487 112.269 115.700 0.093 0.000 2.597 39 S HA 0.474 4.949 4.470 0.009 0.000 0.274 39 S C -2.017 172.786 174.600 0.340 0.000 1.132 39 S CA -0.957 57.358 58.200 0.192 0.000 0.835 39 S CB 1.175 64.475 63.200 0.167 0.000 1.092 39 S HN 0.072 nan 8.310 nan 0.000 0.457 40 W N 1.945 123.359 121.300 0.191 0.000 3.138 40 W HA 0.752 5.416 4.660 0.006 0.000 0.331 40 W C -2.443 174.246 176.519 0.283 0.000 1.166 40 W CA -1.415 56.093 57.345 0.271 0.000 1.212 40 W CB 1.521 31.178 29.460 0.329 0.000 1.399 40 W HN 0.886 nan 8.180 nan 0.000 0.514 41 Y N 6.684 127.147 120.300 0.271 0.000 2.477 41 Y HA 0.711 5.267 4.550 0.010 0.000 0.347 41 Y C -2.084 173.823 175.900 0.011 0.000 0.981 41 Y CA -1.993 56.143 58.100 0.060 0.000 1.033 41 Y CB 1.568 40.100 38.460 0.121 0.000 1.245 41 Y HN 0.297 nan 8.280 nan 0.000 0.455 42 F N 5.640 124.827 119.950 -1.272 0.000 2.608 42 F HA 0.538 5.069 4.527 0.007 0.000 0.309 42 F C -2.042 173.274 175.800 -0.807 0.000 1.103 42 F CA -0.473 57.001 58.000 -0.877 0.000 0.954 42 F CB 1.427 40.029 39.000 -0.664 0.000 1.267 42 F HN 0.730 nan 8.300 nan 0.000 0.444 43 H N 2.688 121.084 119.070 -1.124 0.000 2.856 43 H HA 0.660 5.221 4.556 0.009 0.000 0.355 43 H C -1.620 173.136 175.328 -0.954 0.000 1.079 43 H CA -0.234 55.371 56.048 -0.739 0.000 1.240 43 H CB 1.851 31.445 29.762 -0.280 0.000 1.701 43 H HN 0.680 nan 8.280 nan 0.000 0.527 44 S N 3.943 118.898 115.700 -1.242 0.000 2.568 44 S HA 0.644 5.119 4.470 0.009 0.000 0.293 44 S C -1.186 173.060 174.600 -0.591 0.000 1.089 44 S CA -1.001 56.733 58.200 -0.778 0.000 0.945 44 S CB 2.276 65.245 63.200 -0.384 0.000 1.077 44 S HN 0.756 nan 8.310 nan 0.000 0.485 45 E N 1.333 121.340 120.200 -0.322 0.000 2.278 45 E HA 0.609 4.964 4.350 0.009 0.000 0.272 45 E C -1.855 174.676 176.600 -0.116 0.000 0.890 45 E CA -1.005 55.291 56.400 -0.173 0.000 0.770 45 E CB 1.698 31.360 29.700 -0.064 0.000 1.212 45 E HN 0.472 nan 8.360 nan 0.000 0.415 46 L N 2.068 123.231 121.223 -0.099 0.000 2.333 46 L HA 0.691 5.036 4.340 0.009 0.000 0.280 46 L C -0.689 176.143 176.870 -0.064 0.000 1.004 46 L CA -0.392 54.391 54.840 -0.095 0.000 0.820 46 L CB 1.662 43.643 42.059 -0.130 0.000 1.247 46 L HN 0.811 nan 8.230 nan 0.000 0.416 47 A N 3.224 126.011 122.820 -0.054 0.000 2.425 47 A HA 0.742 5.068 4.320 0.009 0.000 0.249 47 A C 0.366 177.926 177.584 -0.041 0.000 1.084 47 A CA 0.629 52.643 52.037 -0.038 0.000 0.781 47 A CB -0.084 18.896 19.000 -0.033 0.000 1.019 47 A HN 1.138 nan 8.150 nan 0.000 0.490 48 G N 0.000 108.783 108.800 -0.029 0.000 0.000 48 G HA2 0.000 3.966 3.960 0.009 0.000 0.000 48 G HA3 0.000 3.966 3.960 0.009 0.000 0.000 48 G CA 0.000 45.084 45.100 -0.026 0.000 0.000 48 G HN 0.000 nan 8.290 nan 0.000 0.000