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 2f52_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEGKVKWFN SEKGFGFIEV EGQDDVFVHF SAIQGEGFKT LEEGQAVSFE DATA SEQUENCE IVEGNRGPQA ANVTKEA 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 1 M HA 0.000 4.431 4.480 -0.081 0.000 0.227 1 M C 0.000 176.208 176.300 -0.154 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 L N -0.842 120.231 121.223 -0.250 0.000 2.387 2 L HA 0.232 4.439 4.340 -0.223 0.000 0.266 2 L C -1.091 175.399 176.870 -0.633 0.000 1.059 2 L CA -0.908 53.718 54.840 -0.356 0.000 0.801 2 L CB 1.532 43.408 42.059 -0.305 0.000 1.223 2 L HN -0.568 7.518 8.230 -0.241 0.000 0.456 3 E N -1.293 118.609 120.200 -0.496 0.000 2.293 3 E HA 0.763 4.921 4.350 -0.618 -0.179 0.270 3 E C -0.929 175.523 176.600 -0.247 0.000 0.879 3 E CA -1.470 54.664 56.400 -0.442 0.000 0.756 3 E CB 4.549 34.127 29.700 -0.204 0.000 1.208 3 E HN 0.110 8.281 8.360 -0.314 0.000 0.428 4 G N 0.117 108.895 108.800 -0.036 0.000 2.704 4 G HA2 0.472 4.631 3.960 0.153 0.000 0.293 4 G HA3 0.472 4.751 3.960 0.532 0.000 0.293 4 G C -2.727 172.300 174.900 0.212 0.000 1.421 4 G CA -0.057 45.191 45.100 0.247 0.000 0.870 4 G HN 0.058 8.319 8.290 -0.050 0.000 0.492 5 K N 0.939 121.434 120.400 0.158 0.000 2.159 5 K HA 0.321 4.692 4.320 0.086 0.000 0.266 5 K C -0.145 176.528 176.600 0.122 0.000 0.975 5 K CA -1.384 54.968 56.287 0.108 0.000 0.865 5 K CB 2.397 34.944 32.500 0.078 0.000 1.087 5 K HN -0.114 8.229 8.250 0.155 0.000 0.446 6 V N 5.908 125.871 119.914 0.082 0.000 2.450 6 V HA -0.239 4.066 4.120 0.108 -0.121 0.281 6 V C 0.840 177.025 176.094 0.153 0.000 1.019 6 V CA 1.435 63.787 62.300 0.087 0.000 1.062 6 V CB -1.121 30.694 31.823 -0.014 0.000 0.979 6 V HN 0.168 8.387 8.190 0.048 0.000 0.477 7 K N 10.165 130.711 120.400 0.243 0.000 2.076 7 K HA -0.071 4.375 4.320 0.209 0.000 0.204 7 K C -1.131 175.716 176.600 0.412 0.000 1.051 7 K CA 1.624 58.081 56.287 0.284 0.000 0.949 7 K CB 1.238 33.914 32.500 0.294 0.000 0.726 7 K HN 1.171 9.452 8.250 0.272 0.133 0.443 8 W N -3.602 117.839 121.300 0.234 0.000 3.005 8 W HA 0.040 4.865 4.660 0.275 0.000 0.343 8 W C -3.186 173.489 176.519 0.260 0.000 1.243 8 W CA -0.296 57.196 57.345 0.245 0.000 1.186 8 W CB 2.506 32.080 29.460 0.190 0.000 1.453 8 W HN -0.665 7.861 8.180 0.577 0.000 0.575 9 F N -2.479 116.218 119.950 -2.088 0.000 2.665 9 F HA 0.466 3.530 4.527 -2.561 -0.073 0.308 9 F C -2.748 171.618 175.800 -2.391 0.000 1.112 9 F CA -1.528 55.093 58.000 -2.297 0.000 0.972 9 F CB 2.581 40.998 39.000 -0.971 0.000 1.295 9 F HN -0.198 6.705 8.300 -2.328 0.000 0.440 10 N N 1.197 118.602 118.700 -2.159 0.000 2.430 10 N HA 0.342 4.537 4.740 -0.909 0.000 0.292 10 N C 0.916 176.096 175.510 -0.549 0.000 1.051 10 N CA -1.979 50.417 53.050 -1.090 0.000 0.917 10 N CB 2.351 40.411 38.487 -0.712 0.000 1.164 10 N HN 0.773 7.692 8.380 -2.238 0.118 0.484 11 S N 6.052 121.553 115.700 -0.333 0.000 2.496 11 S HA -0.062 4.424 4.470 0.027 0.000 0.224 11 S C 0.406 175.022 174.600 0.027 0.000 0.996 11 S CA 2.647 60.809 58.200 -0.064 0.000 0.927 11 S CB -0.119 63.054 63.200 -0.045 0.000 0.774 11 S HN 0.365 8.439 8.310 -0.392 0.000 0.524 12 E N 2.807 123.049 120.200 0.070 0.000 2.012 12 E HA -0.263 4.136 4.350 0.082 0.000 0.197 12 E C 0.177 176.893 176.600 0.193 0.000 1.007 12 E CA 2.522 59.007 56.400 0.143 0.000 0.816 12 E CB -0.094 29.731 29.700 0.208 0.000 0.762 12 E HN -0.199 8.295 8.360 0.024 -0.120 0.451 13 K N -4.163 116.495 120.400 0.430 0.000 2.361 13 K HA 0.099 4.487 4.320 0.113 0.000 0.194 13 K C -0.255 176.581 176.600 0.394 0.000 1.032 13 K CA -0.355 56.144 56.287 0.354 0.000 1.048 13 K CB 0.617 33.301 32.500 0.306 0.000 0.842 13 K HN -0.076 8.602 8.250 0.713 0.000 0.526 14 G N -0.254 108.812 108.800 0.445 0.000 2.546 14 G HA2 -0.340 3.799 3.960 0.155 0.000 0.285 14 G HA3 -0.340 3.730 3.960 0.182 0.000 0.285 14 G C -2.029 173.125 174.900 0.423 0.000 1.105 14 G CA 0.303 45.569 45.100 0.277 0.000 1.189 14 G HN -0.416 8.059 8.290 0.381 0.043 0.534 15 F N -5.921 114.033 119.950 0.006 0.000 2.713 15 F HA 0.374 4.804 4.527 -0.161 0.000 0.311 15 F C -3.044 172.599 175.800 -0.261 0.000 1.141 15 F CA -2.909 55.037 58.000 -0.089 0.000 0.939 15 F CB 1.579 40.656 39.000 0.129 0.000 1.325 15 F HN -0.458 7.677 8.300 -0.275 0.000 0.453 16 G N -2.972 105.626 108.800 -0.337 0.000 2.646 16 G HA2 0.481 4.106 3.960 -0.512 0.000 0.291 16 G HA3 0.481 4.368 3.960 -0.277 -0.093 0.291 16 G C -2.879 171.920 174.900 -0.169 0.000 1.445 16 G CA -0.231 44.674 45.100 -0.324 0.000 0.814 16 G HN -0.226 7.877 8.290 -0.311 0.000 0.495 17 F N -0.798 119.445 119.950 0.488 0.000 2.394 17 F HA 0.174 4.829 4.527 0.213 0.000 0.340 17 F C -0.629 175.269 175.800 0.162 0.000 1.105 17 F CA 0.547 58.727 58.000 0.299 0.000 1.124 17 F CB 1.927 41.129 39.000 0.337 0.000 1.145 17 F HN -0.169 8.701 8.300 0.950 0.000 0.505 18 I N 0.342 121.050 120.570 0.229 0.000 2.750 18 I HA 0.499 5.017 4.170 0.178 -0.241 0.308 18 I C -1.562 174.678 176.117 0.205 0.000 1.016 18 I CA -1.589 59.810 61.300 0.164 0.000 1.098 18 I CB 4.411 42.443 38.000 0.052 0.000 1.279 18 I HN 1.035 9.254 8.210 0.199 0.111 0.454 19 E N 3.041 123.360 120.200 0.198 0.000 2.102 19 E HA 0.350 4.801 4.350 0.169 0.000 0.263 19 E C -1.183 175.527 176.600 0.183 0.000 0.894 19 E CA -1.837 54.666 56.400 0.172 0.000 0.746 19 E CB 2.037 31.816 29.700 0.132 0.000 1.129 19 E HN 0.730 9.146 8.360 0.189 0.058 0.416 20 V N 9.165 129.199 119.914 0.200 0.000 2.353 20 V HA 0.110 4.481 4.120 0.172 -0.147 0.264 20 V C -0.251 175.906 176.094 0.104 0.000 1.049 20 V CA -0.318 62.089 62.300 0.179 0.000 0.896 20 V CB -0.071 31.891 31.823 0.232 0.000 1.025 20 V HN 0.144 8.452 8.190 0.196 0.000 0.475 21 E N 7.892 128.135 120.200 0.071 0.000 2.463 21 E HA -0.261 4.120 4.350 0.052 0.000 0.248 21 E C 0.544 177.168 176.600 0.040 0.000 1.106 21 E CA 1.076 57.505 56.400 0.048 0.000 0.946 21 E CB -1.334 28.385 29.700 0.031 0.000 0.971 21 E HN 0.570 8.970 8.360 0.067 0.000 0.478 22 G N 4.621 113.447 108.800 0.042 0.000 2.541 22 G HA2 -0.196 3.781 3.960 0.029 0.000 0.201 22 G HA3 -0.196 3.781 3.960 0.030 0.000 0.201 22 G C -1.051 173.876 174.900 0.046 0.000 1.026 22 G CA -0.289 44.833 45.100 0.036 0.000 0.687 22 G HN -0.071 8.247 8.290 0.047 0.000 0.492 23 Q N 0.707 120.545 119.800 0.064 0.000 2.359 23 Q HA 0.319 4.695 4.340 0.060 0.000 0.275 23 Q C -1.619 174.431 176.000 0.083 0.000 1.082 23 Q CA -1.794 54.053 55.803 0.074 0.000 0.849 23 Q CB 2.430 31.225 28.738 0.095 0.000 1.377 23 Q HN -0.298 7.849 8.270 0.072 0.166 0.452 24 D N 0.588 121.034 120.400 0.077 0.000 2.192 24 D HA -0.207 4.470 4.640 0.061 0.000 0.238 24 D C -0.088 176.273 176.300 0.102 0.000 1.348 24 D CA 0.577 54.622 54.000 0.074 0.000 0.938 24 D CB 0.362 41.200 40.800 0.064 0.000 1.256 24 D HN 0.127 8.540 8.370 0.070 0.000 0.529 25 D N -2.134 118.325 120.400 0.099 0.000 2.389 25 D HA -0.015 4.713 4.640 0.147 0.000 0.247 25 D C -0.097 176.310 176.300 0.178 0.000 1.128 25 D CA 0.908 54.990 54.000 0.137 0.000 0.884 25 D CB 0.508 41.373 40.800 0.108 0.000 1.194 25 D HN -0.002 8.412 8.370 0.073 0.000 0.441 26 V N 2.105 122.134 119.914 0.192 0.000 2.357 26 V HA 0.075 4.433 4.120 0.185 -0.127 0.284 26 V C -1.016 175.186 176.094 0.180 0.000 1.018 26 V CA -1.029 61.360 62.300 0.148 0.000 0.841 26 V CB 1.311 33.149 31.823 0.026 0.000 0.991 26 V HN 0.119 8.423 8.190 0.190 0.000 0.437 27 F N 9.897 129.940 119.950 0.154 0.000 2.406 27 F HA 0.056 4.738 4.527 0.258 0.000 0.327 27 F C -2.602 173.159 175.800 -0.064 0.000 1.153 27 F CA -0.499 57.595 58.000 0.156 0.000 1.218 27 F CB 1.596 40.746 39.000 0.249 0.000 1.215 27 F HN 0.353 8.931 8.300 0.464 0.000 0.570 28 V N 1.337 120.310 119.914 -1.570 0.000 2.709 28 V HA 0.250 3.834 4.120 -0.893 0.000 0.308 28 V C -2.259 173.002 176.094 -1.388 0.000 1.062 28 V CA -1.529 60.045 62.300 -1.211 0.000 0.901 28 V CB 3.618 35.073 31.823 -0.614 0.000 1.003 28 V HN 0.093 7.392 8.190 -1.485 0.000 0.425 29 H N 5.752 124.344 119.070 -0.797 0.000 2.529 29 H HA 0.324 4.846 4.556 -0.057 0.000 0.348 29 H C 0.305 175.540 175.328 -0.156 0.000 1.152 29 H CA -2.231 53.674 56.048 -0.238 0.000 1.202 29 H CB 3.856 33.639 29.762 0.035 0.000 1.562 29 H HN 0.316 8.351 8.280 -0.409 0.000 0.515 30 F N 7.095 126.689 119.950 -0.593 0.000 2.063 30 F HA -0.317 4.097 4.527 -0.192 -0.003 0.298 30 F C 1.203 176.826 175.800 -0.295 0.000 1.109 30 F CA 2.736 60.509 58.000 -0.379 0.000 1.212 30 F CB -0.828 37.966 39.000 -0.344 0.000 0.973 30 F HN 0.537 8.555 8.300 -0.470 0.000 0.480 31 S N -0.093 114.206 115.700 -2.336 0.000 2.440 31 S HA -0.352 3.642 4.470 -0.793 0.000 0.238 31 S C 0.772 175.108 174.600 -0.440 0.000 1.010 31 S CA 2.334 59.790 58.200 -1.239 0.000 0.972 31 S CB -0.601 61.934 63.200 -1.109 0.000 0.774 31 S HN -0.170 5.729 8.310 -4.018 0.000 0.501 32 A N -0.956 121.659 122.820 -0.342 0.000 2.167 32 A HA -0.020 4.239 4.320 -0.101 0.000 0.214 32 A C -0.934 176.586 177.584 -0.107 0.000 1.151 32 A CA 0.868 52.815 52.037 -0.149 0.000 0.735 32 A CB 0.714 19.639 19.000 -0.126 0.000 0.802 32 A HN -0.066 7.615 8.150 -0.459 0.194 0.467 33 I N -3.889 116.614 120.570 -0.112 0.000 2.562 33 I HA 0.273 4.598 4.170 -0.020 -0.167 0.301 33 I C -0.808 175.323 176.117 0.023 0.000 1.003 33 I CA -1.376 59.905 61.300 -0.032 0.000 1.127 33 I CB 2.126 40.108 38.000 -0.030 0.000 1.304 33 I HN -0.269 7.643 8.210 -0.175 0.192 0.446 34 Q N 5.741 125.571 119.800 0.050 0.000 2.278 34 Q HA 0.121 4.513 4.340 0.088 0.000 0.257 34 Q C -0.622 175.497 176.000 0.197 0.000 0.928 34 Q CA -0.402 55.458 55.803 0.094 0.000 0.932 34 Q CB 1.503 30.283 28.738 0.071 0.000 1.221 34 Q HN -0.235 8.055 8.270 0.034 0.000 0.434 35 G N 3.355 112.309 108.800 0.257 0.000 2.496 35 G HA2 -0.067 4.240 3.960 0.579 0.000 0.220 35 G HA3 -0.067 4.480 3.960 0.978 0.000 0.220 35 G C -0.464 174.492 174.900 0.093 0.000 3.253 35 G CA 0.016 45.430 45.100 0.523 0.000 0.843 35 G HN 0.179 8.570 8.290 0.167 0.000 0.512 36 E N 1.937 122.088 120.200 -0.081 0.000 2.265 36 E HA -0.282 4.044 4.350 -0.041 0.000 0.196 36 E C 1.216 177.612 176.600 -0.340 0.000 0.996 36 E CA 1.746 58.063 56.400 -0.138 0.000 0.832 36 E CB 0.182 29.820 29.700 -0.103 0.000 0.756 36 E HN 0.281 8.618 8.360 -0.038 0.000 0.491 37 G N -2.325 105.991 108.800 -0.806 0.000 3.314 37 G HA2 0.004 3.663 3.960 -0.501 0.000 0.238 37 G HA3 0.004 3.279 3.960 -1.141 0.000 0.238 37 G C -1.296 172.986 174.900 -1.029 0.000 1.184 37 G CA -0.155 44.365 45.100 -0.968 0.000 0.806 37 G HN 0.100 7.744 8.290 -1.006 0.042 0.536 38 F N -7.558 112.378 119.950 -0.024 0.000 3.028 38 F HA 0.156 4.658 4.527 -0.043 0.000 0.472 38 F C -1.844 173.933 175.800 -0.039 0.000 0.892 38 F CA -2.421 55.555 58.000 -0.040 0.000 1.164 38 F CB -2.343 36.627 39.000 -0.051 0.000 2.847 38 F HN -0.347 7.557 8.300 -0.335 0.196 0.466 39 K N -0.183 120.360 120.400 0.238 0.000 2.288 39 K HA -0.232 4.221 4.320 0.221 0.000 0.201 39 K C 0.111 176.772 176.600 0.101 0.000 1.048 39 K CA 1.899 58.301 56.287 0.192 0.000 0.956 39 K CB 0.086 32.711 32.500 0.208 0.000 0.746 39 K HN -0.030 8.293 8.250 0.122 0.000 0.461 40 T N -3.779 110.817 114.554 0.069 0.000 2.784 40 T HA -0.211 4.163 4.350 0.040 0.000 0.291 40 T C -0.211 174.379 174.700 -0.184 0.000 0.942 40 T CA 0.235 62.337 62.100 0.002 0.000 1.161 40 T CB -0.034 68.866 68.868 0.053 0.000 0.885 40 T HN -0.670 7.587 8.240 0.089 0.036 0.534 41 L N 5.251 126.313 121.223 -0.269 0.000 2.426 41 L HA -0.059 4.202 4.340 -0.327 -0.118 0.271 41 L C -0.175 176.115 176.870 -0.967 0.000 1.169 41 L CA -0.842 53.743 54.840 -0.425 0.000 0.836 41 L CB 0.642 42.525 42.059 -0.294 0.000 1.112 41 L HN 0.192 8.321 8.230 -0.168 0.000 0.465 42 E N 2.980 122.705 120.200 -0.792 0.000 2.130 42 E HA 0.034 3.259 4.350 -1.874 0.000 0.284 42 E C -1.221 175.018 176.600 -0.601 0.000 1.018 42 E CA -1.601 54.203 56.400 -0.992 0.000 0.817 42 E CB 1.700 31.103 29.700 -0.495 0.000 1.078 42 E HN -0.211 8.042 8.360 -0.496 -0.190 0.396 43 E N 7.569 127.480 120.200 -0.481 0.000 2.708 43 E HA -0.597 3.862 4.350 0.046 -0.081 0.260 43 E C 0.772 177.361 176.600 -0.019 0.000 0.937 43 E CA 1.792 58.201 56.400 0.015 0.000 0.953 43 E CB -0.011 29.851 29.700 0.271 0.000 0.915 43 E HN 0.556 8.374 8.360 -0.904 0.000 0.487 44 G N 5.634 114.441 108.800 0.013 0.000 2.176 44 G HA2 -0.560 3.421 3.960 0.036 0.000 0.253 44 G HA3 -0.560 3.405 3.960 0.010 0.000 0.253 44 G C -1.308 173.575 174.900 -0.029 0.000 0.979 44 G CA -0.262 44.843 45.100 0.009 0.000 0.641 44 G HN 0.993 9.161 8.290 0.044 0.149 0.530 45 Q N 1.475 121.230 119.800 -0.075 0.000 2.288 45 Q HA 0.001 4.291 4.340 -0.083 0.000 0.258 45 Q C -1.100 174.874 176.000 -0.043 0.000 0.957 45 Q CA -0.666 55.082 55.803 -0.091 0.000 0.919 45 Q CB 1.385 30.024 28.738 -0.165 0.000 1.185 45 Q HN 0.043 8.086 8.270 -0.104 0.164 0.408 46 A N 7.155 129.956 122.820 -0.032 0.000 2.388 46 A HA 0.478 4.973 4.320 0.030 -0.157 0.257 46 A C -1.263 176.320 177.584 -0.002 0.000 1.095 46 A CA -0.766 51.269 52.037 -0.003 0.000 0.791 46 A CB 1.141 20.131 19.000 -0.017 0.000 1.029 46 A HN 0.539 8.661 8.150 -0.046 0.000 0.489 47 V N -4.739 115.205 119.914 0.050 0.000 3.202 47 V HA 0.996 5.350 4.120 0.006 -0.230 0.306 47 V C -1.861 174.246 176.094 0.021 0.000 1.283 47 V CA -2.878 59.462 62.300 0.067 0.000 1.065 47 V CB 3.807 35.716 31.823 0.143 0.000 1.079 47 V HN 0.008 8.250 8.190 0.086 0.000 0.448 48 S N -0.061 115.640 115.700 0.002 0.000 2.607 48 S HA 1.012 5.367 4.470 -0.493 -0.180 0.303 48 S C -1.160 173.395 174.600 -0.076 0.000 1.086 48 S CA -2.592 55.477 58.200 -0.218 0.000 0.995 48 S CB 2.025 65.144 63.200 -0.134 0.000 1.084 48 S HN 0.284 8.568 8.310 0.054 0.058 0.507 49 F N -2.488 117.456 119.950 -0.010 0.000 2.985 49 F HA 0.510 5.316 4.527 -0.008 -0.284 0.332 49 F C -2.732 173.072 175.800 0.007 0.000 1.126 49 F CA -0.652 57.345 58.000 -0.005 0.000 0.884 49 F CB 1.146 40.140 39.000 -0.009 0.000 1.361 49 F HN 0.507 8.386 8.300 -0.701 0.000 0.450 50 E N -1.074 119.332 120.200 0.344 0.000 2.212 50 E HA 0.412 4.858 4.350 0.161 0.000 0.270 50 E C -1.303 175.480 176.600 0.304 0.000 0.956 50 E CA -2.019 54.521 56.400 0.233 0.000 0.825 50 E CB 3.508 33.280 29.700 0.120 0.000 1.167 50 E HN 0.100 8.540 8.360 0.322 0.113 0.400 51 I N 2.152 122.861 120.570 0.230 0.000 2.352 51 I HA 0.270 4.745 4.170 0.202 -0.184 0.290 51 I C 0.051 176.240 176.117 0.120 0.000 1.036 51 I CA -0.159 61.254 61.300 0.188 0.000 1.336 51 I CB 0.960 39.062 38.000 0.170 0.000 1.407 51 I HN 0.265 8.582 8.210 0.179 0.000 0.497 52 V N 5.348 125.324 119.914 0.104 0.000 2.417 52 V HA 0.414 4.575 4.120 0.067 0.000 0.291 52 V C -1.408 174.726 176.094 0.067 0.000 1.024 52 V CA -2.361 59.984 62.300 0.075 0.000 0.861 52 V CB 2.271 34.134 31.823 0.067 0.000 0.985 52 V HN 0.403 8.658 8.190 0.109 0.000 0.436 53 E N 6.706 126.937 120.200 0.051 0.000 2.351 53 E HA -0.214 4.164 4.350 0.047 0.000 0.266 53 E C -0.585 176.031 176.600 0.027 0.000 1.031 53 E CA 0.055 56.479 56.400 0.040 0.000 0.911 53 E CB 0.359 30.077 29.700 0.031 0.000 0.986 53 E HN 0.481 8.870 8.360 0.047 0.000 0.446 54 G N 4.650 113.463 108.800 0.022 0.000 2.569 54 G HA2 0.258 4.214 3.960 -0.006 0.000 0.300 54 G HA3 0.258 4.212 3.960 -0.010 0.000 0.300 54 G C -1.771 173.117 174.900 -0.019 0.000 1.269 54 G CA -1.298 43.799 45.100 -0.004 0.000 0.959 54 G HN -0.126 8.085 8.290 0.031 0.097 0.478 55 N N -0.314 118.364 118.700 -0.037 0.000 2.007 55 N HA -0.352 4.372 4.740 -0.027 0.000 0.197 55 N C 2.225 177.707 175.510 -0.047 0.000 1.050 55 N CA 2.700 55.726 53.050 -0.040 0.000 0.856 55 N CB 0.275 38.732 38.487 -0.051 0.000 1.050 55 N HN 0.076 8.430 8.380 -0.043 0.000 0.423 56 R N -1.301 119.152 120.500 -0.077 0.000 2.139 56 R HA -0.169 4.130 4.340 -0.069 0.000 0.243 56 R C 0.337 176.615 176.300 -0.036 0.000 1.145 56 R CA 1.350 57.402 56.100 -0.081 0.000 0.976 56 R CB 0.110 30.313 30.300 -0.161 0.000 0.866 56 R HN 0.345 8.555 8.270 -0.101 0.000 0.449 57 G N -4.149 104.641 108.800 -0.016 0.000 2.288 57 G HA2 -0.141 3.842 3.960 0.019 0.000 0.227 57 G HA3 -0.141 3.840 3.960 0.035 0.000 0.227 57 G C -2.963 171.972 174.900 0.057 0.000 1.339 57 G CA -0.474 44.641 45.100 0.024 0.000 1.057 57 G HN -0.561 7.585 8.290 -0.031 0.126 0.470 58 P HA 0.124 4.605 4.420 0.101 0.000 0.271 58 P C -1.804 175.604 177.300 0.179 0.000 1.226 58 P CA -0.223 62.949 63.100 0.121 0.000 0.765 58 P CB 0.241 32.016 31.700 0.125 0.000 0.835 59 Q N 2.985 122.884 119.800 0.165 0.000 2.399 59 Q HA 0.621 5.346 4.340 0.427 -0.129 0.276 59 Q C -1.122 174.913 176.000 0.059 0.000 1.098 59 Q CA -1.937 54.013 55.803 0.246 0.000 0.827 59 Q CB 4.947 33.847 28.738 0.270 0.000 1.386 59 Q HN 0.073 8.418 8.270 0.125 0.000 0.443 60 A N 0.915 123.668 122.820 -0.112 0.000 2.320 60 A HA 0.445 4.687 4.320 -0.312 -0.110 0.287 60 A C -1.909 175.627 177.584 -0.080 0.000 1.181 60 A CA -0.947 50.885 52.037 -0.341 0.000 0.831 60 A CB 0.990 19.486 19.000 -0.840 0.000 1.102 60 A HN 0.679 8.687 8.150 -0.095 0.085 0.513 61 A N 3.199 126.063 122.820 0.072 0.000 2.320 61 A HA 0.375 4.719 4.320 0.041 0.000 0.334 61 A C -0.770 176.886 177.584 0.121 0.000 1.147 61 A CA -2.013 50.074 52.037 0.083 0.000 0.820 61 A CB 2.252 21.307 19.000 0.092 0.000 1.218 61 A HN 0.698 8.855 8.150 0.177 0.099 0.482 62 N N -0.221 118.521 118.700 0.070 0.000 2.650 62 N HA -0.357 4.408 4.740 0.042 0.000 0.272 62 N C -1.344 174.234 175.510 0.114 0.000 1.058 62 N CA 0.659 53.751 53.050 0.070 0.000 0.765 62 N CB -1.074 37.452 38.487 0.064 0.000 0.902 62 N HN 0.464 8.869 8.380 0.041 0.000 0.551 63 V N 3.169 123.139 119.914 0.092 0.000 2.488 63 V HA 0.405 5.025 4.120 0.304 -0.317 0.277 63 V C -0.715 175.427 176.094 0.080 0.000 1.046 63 V CA 0.412 62.797 62.300 0.141 0.000 0.986 63 V CB 1.703 33.546 31.823 0.034 0.000 0.989 63 V HN 0.405 8.618 8.190 0.038 0.000 0.475 64 T N 10.318 124.922 114.554 0.083 0.000 2.791 64 T HA 0.344 4.696 4.350 0.004 0.000 0.288 64 T C -0.932 173.762 174.700 -0.011 0.000 0.999 64 T CA -1.246 60.863 62.100 0.015 0.000 0.952 64 T CB 1.168 70.034 68.868 -0.002 0.000 0.938 64 T HN 0.840 9.105 8.240 0.136 0.056 0.444 65 K N 7.165 127.530 120.400 -0.059 0.000 2.402 65 K HA -0.132 4.144 4.320 -0.073 0.000 0.285 65 K C -0.463 176.077 176.600 -0.101 0.000 1.054 65 K CA 1.217 57.443 56.287 -0.101 0.000 1.001 65 K CB -0.223 32.160 32.500 -0.194 0.000 0.946 65 K HN 0.523 8.732 8.250 -0.069 0.000 0.473 66 E N 4.921 125.075 120.200 -0.076 0.000 2.243 66 E HA 0.170 4.473 4.350 -0.077 0.000 0.260 66 E C -1.026 175.528 176.600 -0.077 0.000 0.985 66 E CA -1.382 54.975 56.400 -0.073 0.000 0.858 66 E CB 2.407 32.072 29.700 -0.057 0.000 1.210 66 E HN 0.381 8.595 8.360 -0.059 0.111 0.411 67 A N 0.000 122.779 122.820 -0.069 0.000 2.254 67 A HA 0.000 4.275 4.320 -0.076 0.000 0.244 67 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 67 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 67 A HN 0.000 8.112 8.150 -0.063 0.000 0.486