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 4trx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKCTPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 4.527 4.480 0.078 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.689 32.600 0.149 0.000 1.302 2 V N 1.422 121.375 119.914 0.066 0.000 2.953 2 V HA -0.165 4.230 4.120 0.095 -0.218 0.304 2 V C 0.056 176.155 176.094 0.009 0.000 1.138 2 V CA 0.775 63.079 62.300 0.007 0.000 1.266 2 V CB -0.482 31.198 31.823 -0.238 0.000 0.923 2 V HN -0.167 8.057 8.190 0.057 0.000 0.505 3 K N 5.583 125.996 120.400 0.021 0.000 2.513 3 K HA 0.303 4.628 4.320 0.009 0.000 0.251 3 K C -2.225 174.382 176.600 0.010 0.000 0.939 3 K CA -0.935 55.361 56.287 0.015 0.000 0.793 3 K CB 3.718 36.232 32.500 0.023 0.000 1.241 3 K HN -0.125 8.155 8.250 0.050 0.000 0.431 4 Q N 6.165 125.968 119.800 0.004 0.000 2.274 4 Q HA 0.362 4.912 4.340 -0.008 -0.215 0.256 4 Q C -0.044 175.966 176.000 0.016 0.000 0.927 4 Q CA -0.594 55.210 55.803 0.003 0.000 0.939 4 Q CB 0.914 29.655 28.738 0.005 0.000 1.201 4 Q HN 0.318 8.592 8.270 0.006 0.000 0.426 5 I N 6.848 127.429 120.570 0.019 0.000 3.473 5 I HA -0.111 4.091 4.170 0.053 0.000 0.251 5 I C -0.507 175.635 176.117 0.040 0.000 1.240 5 I CA -0.613 60.716 61.300 0.048 0.000 1.030 5 I CB 0.363 38.414 38.000 0.085 0.000 1.541 5 I HN 0.121 8.331 8.210 -0.001 0.000 0.805 6 E N -2.324 117.907 120.200 0.051 0.000 2.879 6 E HA 0.040 4.411 4.350 0.034 0.000 0.206 6 E C -1.291 175.334 176.600 0.042 0.000 0.969 6 E CA 0.308 56.732 56.400 0.039 0.000 1.496 6 E CB 2.297 32.017 29.700 0.033 0.000 1.454 6 E HN 0.114 8.516 8.360 0.070 0.000 0.750 7 S N -3.987 111.746 115.700 0.055 0.000 2.843 7 S HA 0.309 4.898 4.470 0.039 -0.096 0.301 7 S C -0.593 174.055 174.600 0.079 0.000 1.206 7 S CA -1.036 57.194 58.200 0.050 0.000 0.875 7 S CB 2.346 65.568 63.200 0.037 0.000 1.248 7 S HN -0.677 7.673 8.310 0.066 0.000 0.555 8 K N 1.842 122.281 120.400 0.065 0.000 2.001 8 K HA -0.270 4.127 4.320 0.127 0.000 0.208 8 K C 1.688 178.354 176.600 0.111 0.000 1.048 8 K CA 3.486 59.830 56.287 0.095 0.000 0.932 8 K CB -0.331 32.202 32.500 0.055 0.000 0.715 8 K HN 0.140 8.461 8.250 0.043 -0.045 0.437 9 T N -0.805 113.788 114.554 0.065 0.000 2.760 9 T HA -0.334 4.040 4.350 0.040 0.000 0.269 9 T C 1.650 176.376 174.700 0.043 0.000 1.047 9 T CA 4.129 66.256 62.100 0.045 0.000 1.139 9 T CB -0.758 68.127 68.868 0.028 0.000 0.855 9 T HN 0.060 8.331 8.240 0.051 0.000 0.471 10 A N 1.137 123.994 122.820 0.061 0.000 1.843 10 A HA -0.131 4.201 4.320 0.020 0.000 0.213 10 A C 1.505 179.125 177.584 0.059 0.000 1.202 10 A CA 2.618 54.685 52.037 0.050 0.000 0.607 10 A CB -0.880 18.155 19.000 0.059 0.000 0.847 10 A HN -0.771 7.307 8.150 0.070 0.114 0.445 11 F N -0.234 119.695 119.950 -0.034 0.000 2.214 11 F HA -0.458 4.029 4.527 -0.067 0.000 0.302 11 F C 1.856 177.606 175.800 -0.083 0.000 1.063 11 F CA 3.167 61.131 58.000 -0.060 0.000 1.319 11 F CB 0.197 39.169 39.000 -0.047 0.000 1.046 11 F HN -0.122 8.323 8.300 0.241 0.000 0.505 12 Q N -2.061 117.680 119.800 -0.098 0.000 2.033 12 Q HA -0.255 3.907 4.340 -0.298 0.000 0.196 12 Q C 2.467 178.356 176.000 -0.184 0.000 0.970 12 Q CA 3.310 59.005 55.803 -0.179 0.000 0.828 12 Q CB -0.666 28.044 28.738 -0.047 0.000 0.895 12 Q HN -0.441 7.817 8.270 0.052 0.042 0.440 13 E N -0.659 119.477 120.200 -0.107 0.000 2.058 13 E HA -0.344 3.961 4.350 -0.076 0.000 0.194 13 E C 1.979 178.508 176.600 -0.119 0.000 0.997 13 E CA 2.792 59.140 56.400 -0.087 0.000 0.801 13 E CB -0.450 29.221 29.700 -0.047 0.000 0.746 13 E HN -0.677 7.580 8.360 -0.066 0.064 0.450 14 A N -0.629 122.102 122.820 -0.148 0.000 1.892 14 A HA -0.288 3.973 4.320 -0.099 0.000 0.218 14 A C 2.029 179.496 177.584 -0.196 0.000 1.188 14 A CA 3.312 55.256 52.037 -0.155 0.000 0.631 14 A CB -0.836 18.063 19.000 -0.168 0.000 0.822 14 A HN -0.056 8.010 8.150 -0.140 0.000 0.447 15 L N -7.435 113.603 121.223 -0.309 0.000 2.456 15 L HA -0.279 3.926 4.340 -0.225 0.000 0.224 15 L C 0.606 177.381 176.870 -0.159 0.000 1.148 15 L CA 1.220 55.897 54.840 -0.272 0.000 0.825 15 L CB -0.640 41.172 42.059 -0.411 0.000 0.937 15 L HN -0.499 7.481 8.230 -0.417 0.000 0.450 16 D N -3.076 117.242 120.400 -0.136 0.000 2.366 16 D HA -0.056 4.539 4.640 -0.074 0.000 0.205 16 D C 0.806 177.068 176.300 -0.063 0.000 1.022 16 D CA 1.591 55.541 54.000 -0.084 0.000 0.868 16 D CB 1.301 42.058 40.800 -0.073 0.000 0.953 16 D HN -0.237 7.813 8.370 -0.157 0.226 0.514 17 A N -2.588 120.191 122.820 -0.068 0.000 2.348 17 A HA 0.210 4.508 4.320 -0.037 0.000 0.224 17 A C 0.243 177.799 177.584 -0.045 0.000 1.227 17 A CA 0.692 52.700 52.037 -0.047 0.000 0.885 17 A CB -0.021 18.954 19.000 -0.042 0.000 0.933 17 A HN -0.259 7.681 8.150 -0.089 0.157 0.506 18 A N -1.906 120.878 122.820 -0.059 0.000 2.337 18 A HA -0.024 4.268 4.320 -0.047 0.000 0.227 18 A C -0.080 177.479 177.584 -0.041 0.000 1.259 18 A CA -1.146 50.858 52.037 -0.055 0.000 0.870 18 A CB 0.057 19.012 19.000 -0.074 0.000 0.927 18 A HN -0.266 7.779 8.150 -0.075 0.060 0.497 19 G N -0.403 108.377 108.800 -0.034 0.000 2.672 19 G HA2 -0.553 3.395 3.960 -0.020 0.000 0.332 19 G HA3 -0.553 3.397 3.960 -0.018 0.000 0.332 19 G C -0.418 174.471 174.900 -0.019 0.000 1.213 19 G CA 2.155 47.241 45.100 -0.022 0.000 0.980 19 G HN -0.095 8.081 8.290 -0.037 0.091 0.548 20 D N 3.214 123.606 120.400 -0.013 0.000 2.516 20 D HA 0.041 4.681 4.640 -0.000 0.000 0.241 20 D C 0.502 176.799 176.300 -0.006 0.000 1.246 20 D CA -0.731 53.267 54.000 -0.003 0.000 0.808 20 D CB 1.028 41.831 40.800 0.004 0.000 1.147 20 D HN -0.073 8.290 8.370 -0.013 0.000 0.527 21 K N 0.459 120.848 120.400 -0.019 0.000 2.397 21 K HA -0.105 4.205 4.320 -0.016 0.000 0.265 21 K C 0.129 176.699 176.600 -0.051 0.000 0.982 21 K CA 0.207 56.476 56.287 -0.030 0.000 0.931 21 K CB 0.466 32.942 32.500 -0.040 0.000 0.943 21 K HN -0.803 7.435 8.250 -0.020 0.000 0.501 22 L N 0.742 121.927 121.223 -0.063 0.000 2.653 22 L HA -0.306 4.026 4.340 -0.013 0.000 0.288 22 L C -0.527 176.244 176.870 -0.165 0.000 1.243 22 L CA 1.126 55.916 54.840 -0.083 0.000 0.906 22 L CB 0.394 42.384 42.059 -0.114 0.000 1.154 22 L HN 0.317 8.517 8.230 -0.051 0.000 0.498 23 V N 5.501 125.357 119.914 -0.098 0.000 2.327 23 V HA 0.283 4.428 4.120 -0.207 -0.149 0.272 23 V C -1.317 174.728 176.094 -0.082 0.000 1.019 23 V CA -2.155 60.086 62.300 -0.099 0.000 0.814 23 V CB -0.099 31.735 31.823 0.018 0.000 1.040 23 V HN -0.037 8.143 8.190 -0.016 0.000 0.440 24 V N 9.446 129.221 119.914 -0.231 0.000 2.383 24 V HA 0.431 4.461 4.120 -0.428 -0.167 0.275 24 V C -0.826 175.315 176.094 0.079 0.000 1.036 24 V CA -0.945 61.198 62.300 -0.261 0.000 0.889 24 V CB 0.793 32.384 31.823 -0.387 0.000 0.985 24 V HN -0.098 7.870 8.190 -0.370 0.000 0.459 25 V N 8.577 128.553 119.914 0.103 0.000 2.716 25 V HA 0.119 4.422 4.120 0.075 -0.138 0.304 25 V C -1.189 174.823 176.094 -0.137 0.000 1.053 25 V CA -0.898 61.432 62.300 0.050 0.000 0.984 25 V CB 2.058 33.957 31.823 0.127 0.000 1.021 25 V HN 0.921 9.065 8.190 0.096 0.104 0.467 26 D N 3.995 124.167 120.400 -0.380 0.000 2.432 26 D HA 0.251 4.471 4.640 -0.699 0.000 0.265 26 D C -1.102 174.864 176.300 -0.557 0.000 1.160 26 D CA -1.798 51.838 54.000 -0.606 0.000 0.911 26 D CB 0.425 40.765 40.800 -0.767 0.000 1.052 26 D HN -0.092 8.086 8.370 -0.321 0.000 0.508 27 F N 6.522 126.262 119.950 -0.350 0.000 2.468 27 F HA 0.031 4.459 4.527 -0.164 0.000 0.356 27 F C -0.862 174.764 175.800 -0.291 0.000 1.167 27 F CA 0.839 58.693 58.000 -0.244 0.000 1.135 27 F CB -0.758 38.128 39.000 -0.190 0.000 1.197 27 F HN 0.015 8.216 8.300 -0.165 0.000 0.569 28 S N 2.996 118.622 115.700 -0.123 0.000 2.705 28 S HA 0.402 4.793 4.470 -0.132 0.000 0.280 28 S C -1.885 172.654 174.600 -0.102 0.000 1.174 28 S CA -1.711 56.399 58.200 -0.150 0.000 0.823 28 S CB 2.953 66.011 63.200 -0.237 0.000 1.162 28 S HN 0.164 8.393 8.310 -0.135 0.000 0.487 29 A N -0.744 121.969 122.820 -0.177 0.000 2.309 29 A HA 0.471 4.949 4.320 -0.009 -0.164 0.298 29 A C -0.493 176.874 177.584 -0.361 0.000 1.165 29 A CA -1.578 50.307 52.037 -0.253 0.000 0.821 29 A CB 1.023 19.673 19.000 -0.584 0.000 1.102 29 A HN 0.335 8.351 8.150 -0.223 0.000 0.500 30 T N 2.855 117.309 114.554 -0.167 0.000 3.009 30 T HA 0.017 4.300 4.350 -0.112 0.000 0.258 30 T C 0.899 175.537 174.700 -0.104 0.000 1.063 30 T CA 1.368 63.414 62.100 -0.090 0.000 1.139 30 T CB 0.529 69.422 68.868 0.041 0.000 0.890 30 T HN 0.430 9.084 8.240 0.030 -0.396 0.471 31 W N -1.235 120.069 121.300 0.007 0.000 2.407 31 W HA -0.104 4.563 4.660 0.012 0.000 0.305 31 W C -0.192 176.334 176.519 0.010 0.000 1.196 31 W CA 0.652 58.003 57.345 0.009 0.000 1.311 31 W CB -1.453 28.010 29.460 0.005 0.000 1.135 31 W HN -0.557 7.664 8.180 0.069 0.000 0.514 32 C N -0.371 118.005 119.300 -1.541 0.000 2.796 32 C HA -0.184 3.763 4.460 -0.854 0.000 0.394 32 C C 1.855 176.568 174.990 -0.462 0.000 1.276 32 C CA 0.259 58.530 59.018 -1.245 0.000 2.038 32 C CB 2.392 29.172 27.740 -1.600 0.000 2.709 32 C HN -0.445 5.850 8.230 -3.224 0.000 0.709 33 G N 1.247 109.890 108.800 -0.263 0.000 2.615 33 G HA2 0.089 3.988 3.960 -0.101 0.000 0.213 33 G HA3 0.089 4.008 3.960 -0.068 0.000 0.213 33 G C -1.513 173.317 174.900 -0.117 0.000 1.215 33 G CA 0.898 45.923 45.100 -0.125 0.000 0.843 33 G HN 0.504 8.647 8.290 -0.244 0.000 0.571 34 P HA -0.144 4.254 4.420 -0.037 0.000 0.219 34 P C -0.021 177.222 177.300 -0.096 0.000 1.144 34 P CA 1.271 64.327 63.100 -0.073 0.000 0.806 34 P CB -0.419 31.243 31.700 -0.063 0.000 0.771 35 C N -3.779 115.415 119.300 -0.175 0.000 2.543 35 C HA -0.163 4.206 4.460 -0.151 0.000 0.281 35 C C 1.268 176.185 174.990 -0.122 0.000 1.276 35 C CA 3.505 62.410 59.018 -0.187 0.000 1.700 35 C CB 0.466 28.014 27.740 -0.319 0.000 2.093 35 C HN -0.510 7.527 8.230 -0.239 0.050 0.488 36 K N -0.173 120.149 120.400 -0.129 0.000 2.551 36 K HA -0.113 4.198 4.320 -0.016 0.000 0.192 36 K C 1.001 177.614 176.600 0.021 0.000 1.027 36 K CA 1.002 57.264 56.287 -0.042 0.000 1.059 36 K CB -0.846 31.622 32.500 -0.052 0.000 0.831 36 K HN -0.445 7.688 8.250 -0.197 0.000 0.508 37 M N -0.660 118.949 119.600 0.014 0.000 2.492 37 M HA -0.145 4.375 4.480 0.067 0.000 0.262 37 M C 0.210 176.601 176.300 0.151 0.000 1.090 37 M CA 2.549 57.888 55.300 0.065 0.000 1.110 37 M CB 0.453 33.075 32.600 0.036 0.000 1.407 37 M HN -0.418 7.701 8.290 -0.028 0.154 0.470 38 I N -1.495 119.164 120.570 0.149 0.000 3.862 38 I HA 0.069 4.453 4.170 0.357 0.000 0.328 38 I C -0.805 175.523 176.117 0.352 0.000 1.474 38 I CA -0.810 60.648 61.300 0.263 0.000 1.215 38 I CB -1.324 36.780 38.000 0.172 0.000 1.183 38 I HN -0.619 7.602 8.210 0.083 0.040 0.413 39 K N 3.023 123.590 120.400 0.278 0.000 2.098 39 K HA 0.078 4.597 4.320 0.331 0.000 0.203 39 K C -1.156 175.586 176.600 0.237 0.000 1.051 39 K CA 4.600 61.050 56.287 0.273 0.000 0.957 39 K CB -1.714 30.904 32.500 0.197 0.000 0.738 39 K HN -0.575 7.694 8.250 0.222 0.114 0.447 40 P HA -0.108 4.247 4.420 -0.109 0.000 0.236 40 P C -0.332 176.808 177.300 -0.266 0.000 1.172 40 P CA 1.824 64.855 63.100 -0.115 0.000 0.759 40 P CB -0.683 30.884 31.700 -0.222 0.000 0.843 41 F N -5.462 114.551 119.950 0.105 0.000 2.490 41 F HA 0.023 4.589 4.527 0.064 0.000 0.280 41 F C 1.085 176.966 175.800 0.136 0.000 1.030 41 F CA 1.819 59.885 58.000 0.110 0.000 1.367 41 F CB 0.718 39.803 39.000 0.142 0.000 1.131 41 F HN -0.890 7.525 8.300 0.386 0.117 0.632 42 F N -1.168 118.936 119.950 0.256 0.000 2.473 42 F HA -0.246 4.321 4.527 0.066 0.000 0.294 42 F C 1.397 177.217 175.800 0.033 0.000 1.103 42 F CA 2.128 60.208 58.000 0.133 0.000 1.442 42 F CB 0.590 39.743 39.000 0.255 0.000 1.097 42 F HN -0.630 8.014 8.300 0.573 0.000 0.547 43 H N 0.086 119.108 119.070 -0.080 0.000 2.525 43 H HA 0.065 4.406 4.556 -0.358 0.000 0.275 43 H C 1.858 177.028 175.328 -0.263 0.000 0.984 43 H CA 1.392 57.313 56.048 -0.212 0.000 1.264 43 H CB 0.465 30.205 29.762 -0.038 0.000 1.432 43 H HN 0.451 8.796 8.280 0.288 0.107 0.549 44 S N -0.022 115.618 115.700 -0.101 0.000 2.607 44 S HA -0.094 4.252 4.470 -0.208 0.000 0.224 44 S C 1.265 175.743 174.600 -0.204 0.000 0.969 44 S CA 2.184 60.276 58.200 -0.179 0.000 0.927 44 S CB -0.460 62.629 63.200 -0.185 0.000 0.772 44 S HN -0.398 7.861 8.310 -0.039 0.028 0.533 45 L N -0.142 120.888 121.223 -0.320 0.000 2.492 45 L HA -0.028 4.207 4.340 -0.175 0.000 0.223 45 L C 1.213 177.829 176.870 -0.423 0.000 1.132 45 L CA 0.884 55.496 54.840 -0.379 0.000 0.850 45 L CB -0.506 41.169 42.059 -0.640 0.000 0.966 45 L HN -0.823 7.095 8.230 -0.384 0.081 0.454 46 S N -0.450 115.012 115.700 -0.396 0.000 2.419 46 S HA -0.369 3.991 4.470 -0.184 0.000 0.235 46 S C 1.074 175.632 174.600 -0.070 0.000 1.019 46 S CA 3.521 61.608 58.200 -0.188 0.000 0.982 46 S CB -0.100 63.066 63.200 -0.057 0.000 0.789 46 S HN -0.531 7.515 8.310 -0.360 0.048 0.490 47 E N -0.319 119.821 120.200 -0.099 0.000 2.099 47 E HA -0.084 4.241 4.350 -0.043 0.000 0.191 47 E C 0.901 177.454 176.600 -0.078 0.000 0.962 47 E CA 1.072 57.429 56.400 -0.071 0.000 0.826 47 E CB 0.194 29.841 29.700 -0.089 0.000 0.788 47 E HN -0.754 7.484 8.360 -0.143 0.036 0.461 48 K N -1.365 118.965 120.400 -0.118 0.000 1.965 48 K HA -0.260 3.940 4.320 -0.200 0.000 0.218 48 K C 1.483 177.946 176.600 -0.228 0.000 1.048 48 K CA 2.447 58.610 56.287 -0.207 0.000 0.960 48 K CB 0.567 32.912 32.500 -0.257 0.000 0.732 48 K HN -0.653 7.521 8.250 -0.126 0.000 0.444 49 Y N -0.750 119.566 120.300 0.027 0.000 2.585 49 Y HA -0.057 4.552 4.550 0.097 0.000 0.354 49 Y C -0.644 175.351 175.900 0.158 0.000 1.024 49 Y CA -0.305 57.873 58.100 0.131 0.000 1.321 49 Y CB -0.535 38.098 38.460 0.288 0.000 1.151 49 Y HN -0.583 7.748 8.280 0.086 0.000 0.525 50 S N 2.681 118.495 115.700 0.190 0.000 2.575 50 S HA -0.046 4.519 4.470 0.159 0.000 0.215 50 S C 0.509 175.191 174.600 0.137 0.000 0.966 50 S CA 0.605 58.890 58.200 0.142 0.000 0.911 50 S CB 0.499 63.738 63.200 0.065 0.000 0.780 50 S HN -0.172 8.211 8.310 0.121 0.000 0.514 51 N N 0.253 119.051 118.700 0.164 0.000 2.322 51 N HA 0.026 4.809 4.740 0.072 0.000 0.181 51 N C -1.241 174.306 175.510 0.062 0.000 1.088 51 N CA 0.924 54.036 53.050 0.103 0.000 0.885 51 N CB 0.432 38.981 38.487 0.102 0.000 1.013 51 N HN 0.035 8.493 8.380 0.229 0.059 0.472 52 V N -0.934 119.033 119.914 0.089 0.000 2.863 52 V HA -0.027 3.992 4.120 -0.168 0.000 0.307 52 V C -0.568 175.328 176.094 -0.331 0.000 1.061 52 V CA -0.702 61.497 62.300 -0.169 0.000 1.024 52 V CB 1.276 32.920 31.823 -0.300 0.000 1.049 52 V HN -0.650 7.684 8.190 0.239 0.000 0.471 53 I N 2.422 122.681 120.570 -0.519 0.000 2.437 53 I HA 0.114 4.185 4.170 -0.164 0.000 0.298 53 I C -1.468 174.216 176.117 -0.722 0.000 0.984 53 I CA -2.115 58.950 61.300 -0.391 0.000 1.214 53 I CB 0.904 38.789 38.000 -0.192 0.000 1.365 53 I HN 0.340 8.262 8.210 -0.480 0.000 0.469 54 F N 2.802 122.740 119.950 -0.020 0.000 2.529 54 F HA 0.524 5.267 4.527 0.103 -0.155 0.320 54 F C -0.469 175.360 175.800 0.049 0.000 1.118 54 F CA -1.423 56.580 58.000 0.005 0.000 0.915 54 F CB 3.527 42.395 39.000 -0.221 0.000 1.161 54 F HN 0.166 8.523 8.300 0.096 0.000 0.445 55 L N 0.548 121.948 121.223 0.296 0.000 2.333 55 L HA 0.742 5.308 4.340 0.111 -0.160 0.263 55 L C -1.102 175.859 176.870 0.152 0.000 1.014 55 L CA -1.032 53.900 54.840 0.153 0.000 0.820 55 L CB 3.633 45.734 42.059 0.071 0.000 1.352 55 L HN 0.276 8.744 8.230 0.396 0.000 0.421 56 E N -0.075 120.142 120.200 0.028 0.000 2.256 56 E HA 0.327 4.618 4.350 -0.097 0.000 0.268 56 E C -2.196 174.317 176.600 -0.146 0.000 0.877 56 E CA -1.040 55.328 56.400 -0.053 0.000 0.757 56 E CB 4.237 33.937 29.700 0.001 0.000 1.183 56 E HN 0.424 8.793 8.360 0.015 0.000 0.418 57 V N 5.065 124.811 119.914 -0.279 0.000 2.495 57 V HA 0.171 4.221 4.120 -0.116 0.000 0.298 57 V C -2.264 173.783 176.094 -0.079 0.000 1.031 57 V CA -1.854 60.319 62.300 -0.213 0.000 0.871 57 V CB 2.926 34.488 31.823 -0.435 0.000 0.988 57 V HN -0.022 7.946 8.190 -0.370 0.000 0.432 58 D N 6.003 126.404 120.400 0.001 0.000 2.317 58 D HA 0.348 5.218 4.640 0.042 -0.205 0.234 58 D C 0.825 177.190 176.300 0.108 0.000 1.112 58 D CA -2.255 51.782 54.000 0.060 0.000 0.840 58 D CB 1.231 42.081 40.800 0.084 0.000 1.078 58 D HN 0.229 8.602 8.370 0.005 0.000 0.486 59 V N 1.651 121.649 119.914 0.139 0.000 3.394 59 V HA 0.037 4.227 4.120 0.117 0.000 0.340 59 V C -1.013 175.180 176.094 0.166 0.000 1.174 59 V CA 0.370 62.758 62.300 0.146 0.000 1.368 59 V CB -1.417 30.491 31.823 0.141 0.000 1.111 59 V HN -0.153 8.110 8.190 0.120 0.000 0.420 60 D N 0.820 121.312 120.400 0.153 0.000 2.559 60 D HA 0.097 4.759 4.640 0.036 0.000 0.296 60 D C 0.270 176.594 176.300 0.040 0.000 1.118 60 D CA 1.219 55.271 54.000 0.087 0.000 0.967 60 D CB 1.544 42.422 40.800 0.131 0.000 1.607 60 D HN -0.024 8.278 8.370 0.144 0.154 0.493 61 D N -1.599 118.836 120.400 0.060 0.000 2.369 61 D HA 0.051 4.702 4.640 0.018 0.000 0.211 61 D C 0.143 176.463 176.300 0.032 0.000 1.077 61 D CA 0.491 54.512 54.000 0.035 0.000 0.842 61 D CB 0.957 41.782 40.800 0.041 0.000 0.947 61 D HN -0.334 8.090 8.370 0.090 0.000 0.509 62 C N -2.005 117.320 119.300 0.041 0.000 3.144 62 C HA 0.379 4.942 4.460 0.024 -0.088 0.253 62 C C -0.111 174.897 174.990 0.030 0.000 2.010 62 C CA -1.977 57.061 59.018 0.034 0.000 1.698 62 C CB 0.432 28.196 27.740 0.040 0.000 3.346 62 C HN -0.581 7.624 8.230 0.055 0.058 0.449 63 Q N 1.571 121.385 119.800 0.024 0.000 2.449 63 Q HA -0.423 3.930 4.340 0.021 0.000 0.214 63 Q C 1.050 177.042 176.000 -0.013 0.000 0.986 63 Q CA 3.646 59.455 55.803 0.010 0.000 0.893 63 Q CB -0.369 28.370 28.738 0.002 0.000 0.940 63 Q HN 0.328 8.612 8.270 0.023 0.000 0.477 64 D N -1.748 118.645 120.400 -0.012 0.000 2.178 64 D HA -0.221 4.402 4.640 -0.027 0.000 0.202 64 D C 0.491 176.759 176.300 -0.053 0.000 0.974 64 D CA 2.236 56.221 54.000 -0.025 0.000 0.841 64 D CB -0.985 39.808 40.800 -0.011 0.000 0.953 64 D HN -0.093 8.190 8.370 -0.001 0.087 0.478 65 V N -0.283 119.596 119.914 -0.057 0.000 2.725 65 V HA -0.127 3.881 4.120 -0.188 0.000 0.247 65 V C 1.222 177.219 176.094 -0.163 0.000 1.058 65 V CA 1.986 64.202 62.300 -0.139 0.000 1.080 65 V CB 0.036 31.776 31.823 -0.138 0.000 0.713 65 V HN -0.118 7.929 8.190 -0.023 0.129 0.465 66 A N -0.257 122.517 122.820 -0.076 0.000 1.898 66 A HA -0.219 3.896 4.320 -0.343 0.000 0.216 66 A C 1.841 179.312 177.584 -0.189 0.000 1.181 66 A CA 3.303 55.247 52.037 -0.155 0.000 0.620 66 A CB -0.747 18.242 19.000 -0.018 0.000 0.819 66 A HN -0.467 7.598 8.150 -0.016 0.076 0.442 67 S N -4.154 111.478 115.700 -0.113 0.000 2.547 67 S HA -0.245 4.168 4.470 -0.096 0.000 0.235 67 S C 0.850 175.386 174.600 -0.108 0.000 0.980 67 S CA 2.004 60.147 58.200 -0.095 0.000 0.941 67 S CB -0.015 63.150 63.200 -0.059 0.000 0.763 67 S HN -0.263 7.888 8.310 -0.080 0.111 0.532 68 E N 0.243 120.358 120.200 -0.142 0.000 2.250 68 E HA -0.032 4.268 4.350 -0.084 0.000 0.192 68 E C 0.314 176.829 176.600 -0.143 0.000 0.986 68 E CA 1.402 57.727 56.400 -0.126 0.000 0.849 68 E CB 0.260 29.875 29.700 -0.142 0.000 0.797 68 E HN -0.629 7.412 8.360 -0.169 0.218 0.482 69 C N -2.231 116.926 119.300 -0.237 0.000 2.697 69 C HA -0.031 4.350 4.460 -0.133 0.000 0.267 69 C C -0.769 174.110 174.990 -0.186 0.000 1.278 69 C CA 0.210 59.085 59.018 -0.238 0.000 1.708 69 C CB 1.392 28.839 27.740 -0.488 0.000 1.860 69 C HN -0.653 7.287 8.230 -0.302 0.109 0.589 70 E N -1.511 118.595 120.200 -0.158 0.000 2.297 70 E HA -0.378 3.914 4.350 -0.097 0.000 0.228 70 E C -0.537 175.989 176.600 -0.123 0.000 1.213 70 E CA 0.456 56.789 56.400 -0.112 0.000 0.712 70 E CB -2.202 27.453 29.700 -0.075 0.000 1.202 70 E HN -0.394 7.677 8.360 -0.161 0.193 0.376 71 V N -3.692 116.121 119.914 -0.168 0.000 3.484 71 V HA -0.266 3.759 4.120 -0.159 0.000 0.304 71 V C 0.182 176.222 176.094 -0.090 0.000 1.116 71 V CA 0.716 62.925 62.300 -0.153 0.000 1.187 71 V CB 0.080 31.795 31.823 -0.180 0.000 1.062 71 V HN -0.835 7.232 8.190 -0.205 0.000 0.489 72 K N 1.143 121.500 120.400 -0.072 0.000 2.585 72 K HA 0.250 4.546 4.320 -0.040 0.000 0.210 72 K C -1.332 175.248 176.600 -0.034 0.000 1.294 72 K CA 0.213 56.473 56.287 -0.045 0.000 1.025 72 K CB 1.242 33.720 32.500 -0.036 0.000 1.076 72 K HN 0.558 8.759 8.250 -0.082 0.000 0.613 73 C N -1.606 117.667 119.300 -0.045 0.000 3.252 73 C HA 0.175 4.620 4.460 -0.025 0.000 0.447 73 C C -1.945 173.008 174.990 -0.062 0.000 0.926 73 C CA -0.345 58.650 59.018 -0.037 0.000 1.211 73 C CB 2.513 30.238 27.740 -0.025 0.000 1.616 73 C HN -0.508 7.685 8.230 -0.062 0.000 0.626 74 T N 1.313 115.831 114.554 -0.060 0.000 2.928 74 T HA 0.283 4.625 4.350 -0.132 -0.071 0.284 74 T C -1.207 173.424 174.700 -0.114 0.000 1.008 74 T CA -2.739 59.301 62.100 -0.101 0.000 1.057 74 T CB 0.690 69.509 68.868 -0.082 0.000 1.018 74 T HN -0.099 8.119 8.240 -0.037 0.000 0.493 75 P HA 0.176 4.556 4.420 -0.271 -0.123 0.276 75 P C -1.493 175.584 177.300 -0.372 0.000 1.244 75 P CA -0.590 62.322 63.100 -0.313 0.000 0.801 75 P CB 1.064 32.501 31.700 -0.438 0.000 1.006 76 T N 2.351 116.646 114.554 -0.432 0.000 2.906 76 T HA 0.317 4.465 4.350 -0.337 0.000 0.302 76 T C -1.676 172.764 174.700 -0.433 0.000 1.002 76 T CA -0.344 61.547 62.100 -0.348 0.000 0.988 76 T CB 1.828 70.598 68.868 -0.165 0.000 0.972 76 T HN 0.481 8.366 8.240 -0.404 0.112 0.447 77 F N 7.440 127.160 119.950 -0.385 0.000 2.410 77 F HA 0.452 4.985 4.527 -0.277 -0.172 0.348 77 F C -0.747 174.982 175.800 -0.118 0.000 1.106 77 F CA -0.650 57.123 58.000 -0.378 0.000 1.163 77 F CB 1.210 39.761 39.000 -0.748 0.000 1.129 77 F HN 0.007 7.978 8.300 -0.548 0.000 0.516 78 Q N 0.556 120.496 119.800 0.233 0.000 2.394 78 Q HA 0.437 4.916 4.340 0.232 0.000 0.273 78 Q C -1.441 174.606 176.000 0.079 0.000 1.089 78 Q CA -1.257 54.673 55.803 0.212 0.000 0.812 78 Q CB 4.816 33.724 28.738 0.283 0.000 1.353 78 Q HN 0.491 8.892 8.270 0.218 0.000 0.438 79 F N 0.384 120.183 119.950 -0.250 0.000 2.444 79 F HA 0.332 4.965 4.527 -0.010 -0.112 0.342 79 F C -1.103 174.436 175.800 -0.435 0.000 1.121 79 F CA -1.287 56.605 58.000 -0.178 0.000 0.997 79 F CB 2.055 41.010 39.000 -0.075 0.000 1.130 79 F HN 0.850 9.146 8.300 0.129 0.082 0.454 80 F N 2.678 122.729 119.950 0.168 0.000 2.546 80 F HA 0.493 5.263 4.527 0.145 -0.156 0.320 80 F C -1.593 174.243 175.800 0.061 0.000 1.076 80 F CA -1.503 56.568 58.000 0.119 0.000 0.928 80 F CB 4.877 43.932 39.000 0.091 0.000 1.189 80 F HN 1.007 9.298 8.300 0.170 0.111 0.465 81 K N -0.515 120.031 120.400 0.243 0.000 2.553 81 K HA 0.383 4.762 4.320 0.098 0.000 0.250 81 K C -0.157 176.502 176.600 0.098 0.000 0.953 81 K CA -0.716 55.647 56.287 0.126 0.000 0.800 81 K CB 3.209 35.766 32.500 0.096 0.000 1.243 81 K HN 0.306 8.690 8.250 0.295 0.043 0.435 82 K N 4.036 124.468 120.400 0.053 0.000 3.363 82 K HA -0.351 3.976 4.320 0.011 0.000 0.313 82 K C -0.338 176.281 176.600 0.030 0.000 1.259 82 K CA 1.472 57.778 56.287 0.031 0.000 0.942 82 K CB -1.001 31.520 32.500 0.034 0.000 1.229 82 K HN 0.767 9.040 8.250 0.039 0.000 0.440 83 G N -5.471 103.360 108.800 0.051 0.000 2.141 83 G HA2 -0.338 3.597 3.960 -0.041 0.000 0.195 83 G HA3 -0.338 3.615 3.960 -0.011 0.000 0.195 83 G C -1.154 173.826 174.900 0.134 0.000 1.012 83 G CA -0.259 44.858 45.100 0.029 0.000 0.696 83 G HN 0.135 8.375 8.290 0.083 0.100 0.508 84 Q N -1.348 118.589 119.800 0.229 0.000 2.289 84 Q HA 0.128 4.623 4.340 0.258 0.000 0.270 84 Q C -1.198 174.980 176.000 0.296 0.000 1.038 84 Q CA -1.642 54.309 55.803 0.246 0.000 0.812 84 Q CB 3.441 32.258 28.738 0.133 0.000 1.300 84 Q HN -0.314 8.049 8.270 0.227 0.042 0.427 85 K N 5.870 126.435 120.400 0.275 0.000 2.416 85 K HA -0.045 4.282 4.320 -0.324 -0.201 0.283 85 K C 0.166 176.756 176.600 -0.017 0.000 1.037 85 K CA 1.112 57.380 56.287 -0.032 0.000 0.995 85 K CB 0.080 32.555 32.500 -0.042 0.000 0.938 85 K HN 0.476 8.914 8.250 0.314 0.000 0.475 86 V N 1.990 121.875 119.914 -0.048 0.000 3.497 86 V HA 0.438 4.552 4.120 -0.009 0.000 0.272 86 V C -0.536 175.525 176.094 -0.055 0.000 1.474 86 V CA -0.788 61.503 62.300 -0.015 0.000 1.025 86 V CB 1.523 33.359 31.823 0.023 0.000 0.820 86 V HN 0.232 8.361 8.190 -0.101 0.000 0.437 87 G N -0.078 108.685 108.800 -0.061 0.000 2.718 87 G HA2 0.174 4.047 3.960 -0.146 0.000 0.295 87 G HA3 0.174 3.909 3.960 -0.376 0.000 0.295 87 G C -3.305 171.583 174.900 -0.020 0.000 1.421 87 G CA 0.002 45.010 45.100 -0.153 0.000 0.902 87 G HN -0.919 7.346 8.290 -0.043 0.000 0.501 88 E N 2.615 122.815 120.200 -0.000 0.000 2.506 88 E HA 0.419 5.050 4.350 0.226 -0.145 0.308 88 E C -1.933 174.771 176.600 0.174 0.000 0.931 88 E CA -0.247 56.219 56.400 0.110 0.000 0.800 88 E CB 3.109 32.819 29.700 0.017 0.000 1.292 88 E HN 0.009 8.338 8.360 -0.052 0.000 0.401 89 F N 4.541 124.570 119.950 0.131 0.000 2.588 89 F HA 0.506 5.063 4.527 0.049 0.000 0.314 89 F C -2.417 173.486 175.800 0.172 0.000 1.134 89 F CA -0.968 57.094 58.000 0.103 0.000 0.961 89 F CB 2.943 41.982 39.000 0.065 0.000 1.239 89 F HN 0.264 8.616 8.300 0.086 0.000 0.448 90 S N 3.298 119.056 115.700 0.096 0.000 2.718 90 S HA 0.072 4.409 4.470 -0.222 0.000 0.300 90 S C -0.324 174.383 174.600 0.177 0.000 1.117 90 S CA -1.089 57.098 58.200 -0.022 0.000 1.002 90 S CB 1.746 64.923 63.200 -0.038 0.000 1.092 90 S HN 0.133 8.560 8.310 0.195 0.000 0.542 91 G N -0.308 108.552 108.800 0.100 0.000 2.402 91 G HA2 -0.198 3.810 3.960 0.080 0.000 0.666 91 G HA3 -0.198 3.888 3.960 0.210 0.000 0.666 91 G C -1.394 173.605 174.900 0.166 0.000 1.402 91 G CA -0.020 45.168 45.100 0.148 0.000 0.920 91 G HN -0.171 8.109 8.290 -0.017 0.000 0.651 92 A N 2.110 124.990 122.820 0.099 0.000 2.233 92 A HA -0.052 4.319 4.320 0.086 0.000 0.230 92 A C -0.866 176.786 177.584 0.114 0.000 1.347 92 A CA -0.249 51.839 52.037 0.085 0.000 1.087 92 A CB -0.867 18.148 19.000 0.025 0.000 0.871 92 A HN 0.357 8.548 8.150 0.069 0.000 0.519 93 N N -0.124 118.707 118.700 0.218 0.000 2.439 93 N HA 0.031 4.808 4.740 0.061 0.000 0.249 93 N C 0.090 175.727 175.510 0.212 0.000 1.003 93 N CA -0.193 52.956 53.050 0.166 0.000 0.942 93 N CB 0.540 39.121 38.487 0.157 0.000 1.115 93 N HN -0.362 8.049 8.380 0.311 0.156 0.505 94 K N 4.139 124.571 120.400 0.052 0.000 2.244 94 K HA -0.065 4.325 4.320 0.116 0.000 0.200 94 K C 1.145 177.758 176.600 0.021 0.000 1.052 94 K CA 1.836 58.145 56.287 0.037 0.000 0.980 94 K CB 0.122 32.543 32.500 -0.133 0.000 0.838 94 K HN 0.315 8.538 8.250 -0.046 0.000 0.481 95 E N 0.620 120.806 120.200 -0.024 0.000 2.401 95 E HA -0.269 4.110 4.350 0.049 0.000 0.199 95 E C 1.158 177.749 176.600 -0.016 0.000 1.023 95 E CA 2.571 58.973 56.400 0.005 0.000 0.859 95 E CB -0.666 29.027 29.700 -0.012 0.000 0.780 95 E HN 0.309 8.628 8.360 -0.069 0.000 0.523 96 K N -0.839 119.530 120.400 -0.052 0.000 2.186 96 K HA -0.111 4.108 4.320 -0.168 0.000 0.202 96 K C 1.305 177.821 176.600 -0.140 0.000 1.052 96 K CA 1.442 57.619 56.287 -0.183 0.000 0.965 96 K CB -0.525 31.733 32.500 -0.402 0.000 0.746 96 K HN -0.095 8.068 8.250 -0.017 0.077 0.457 97 L N -0.829 120.395 121.223 0.001 0.000 1.978 97 L HA -0.567 3.920 4.340 0.245 0.000 0.218 97 L C 1.333 178.268 176.870 0.108 0.000 1.075 97 L CA 3.781 58.680 54.840 0.098 0.000 0.767 97 L CB -0.649 41.421 42.059 0.017 0.000 0.890 97 L HN -0.217 7.915 8.230 0.028 0.114 0.434 98 E N -1.357 118.900 120.200 0.094 0.000 2.037 98 E HA -0.573 3.851 4.350 0.122 0.000 0.214 98 E C 1.855 178.495 176.600 0.067 0.000 1.041 98 E CA 3.245 59.709 56.400 0.108 0.000 0.872 98 E CB -0.275 29.502 29.700 0.128 0.000 0.785 98 E HN -0.474 7.942 8.360 0.094 0.000 0.476 99 A N -2.111 120.727 122.820 0.030 0.000 1.903 99 A HA -0.445 3.884 4.320 0.016 0.000 0.219 99 A C 2.418 179.989 177.584 -0.021 0.000 1.191 99 A CA 3.179 55.213 52.037 -0.005 0.000 0.638 99 A CB -0.811 18.162 19.000 -0.045 0.000 0.823 99 A HN 0.070 8.234 8.150 0.024 0.000 0.451 100 T N 0.817 115.348 114.554 -0.038 0.000 2.720 100 T HA -0.355 3.903 4.350 -0.153 0.000 0.268 100 T C 2.628 177.376 174.700 0.081 0.000 1.037 100 T CA 4.595 66.664 62.100 -0.052 0.000 1.144 100 T CB -0.207 68.659 68.868 -0.004 0.000 0.864 100 T HN -0.130 8.077 8.240 -0.051 0.003 0.444 101 I N 2.540 123.218 120.570 0.181 0.000 2.264 101 I HA -0.560 3.802 4.170 0.319 0.000 0.248 101 I C 1.208 177.358 176.117 0.055 0.000 1.111 101 I CA 4.182 65.574 61.300 0.152 0.000 1.382 101 I CB -0.261 37.720 38.000 -0.032 0.000 1.060 101 I HN 0.635 8.753 8.210 0.161 0.189 0.418 102 N N -1.631 117.090 118.700 0.036 0.000 2.519 102 N HA -0.233 4.532 4.740 0.041 0.000 0.186 102 N C 0.855 176.372 175.510 0.012 0.000 1.062 102 N CA 2.457 55.526 53.050 0.031 0.000 0.910 102 N CB -0.195 38.313 38.487 0.035 0.000 0.958 102 N HN -0.392 7.901 8.380 0.040 0.111 0.445 103 E N -0.745 119.452 120.200 -0.006 0.000 2.046 103 E HA -0.184 4.144 4.350 -0.038 0.000 0.190 103 E C 0.709 177.299 176.600 -0.017 0.000 0.982 103 E CA 2.344 58.720 56.400 -0.040 0.000 0.800 103 E CB 0.418 30.051 29.700 -0.112 0.000 0.756 103 E HN -0.147 8.061 8.360 0.003 0.154 0.449 104 L N -2.276 118.958 121.223 0.017 0.000 2.640 104 L HA 0.225 4.576 4.340 0.018 0.000 0.230 104 L C 0.557 177.454 176.870 0.045 0.000 1.123 104 L CA -0.667 54.198 54.840 0.041 0.000 0.900 104 L CB 0.228 42.347 42.059 0.100 0.000 1.146 104 L HN -0.724 7.533 8.230 0.044 0.000 0.484 105 V N 0.000 119.937 119.914 0.038 0.000 2.409 105 V HA 0.000 4.132 4.120 0.020 0.000 0.244 105 V CA 0.000 62.318 62.300 0.030 0.000 1.235 105 V CB 0.000 31.846 31.823 0.038 0.000 1.184 105 V HN 0.000 8.045 8.190 0.036 0.167 0.556