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 2ecw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS SVLEMIKEEV TCPICLELLK EPVSADCNHS FCRACITLNY DATA SEQUENCE ESNRNTDGKG NCPVCRVPYP FGNLKPNLHV ANIVE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.241 115.941 115.700 -0.000 0.000 2.584 2 S HA 0.678 5.148 4.470 -0.000 0.000 0.282 2 S C -1.355 173.245 174.600 -0.000 0.000 1.138 2 S CA -0.160 58.039 58.200 -0.000 0.000 0.987 2 S CB 1.489 64.689 63.200 -0.000 0.000 1.137 2 S HN 0.562 8.872 8.310 -0.000 0.000 0.457 3 S N 1.638 117.338 115.700 -0.000 0.000 2.611 3 S HA 0.701 5.171 4.470 -0.000 0.000 0.270 3 S C -1.588 173.011 174.600 -0.000 0.000 1.131 3 S CA 0.025 58.225 58.200 -0.000 0.000 0.826 3 S CB 1.625 64.824 63.200 -0.000 0.000 1.095 3 S HN 0.521 8.830 8.310 -0.000 0.000 0.461 4 G N 1.525 110.325 108.800 -0.000 0.000 2.649 4 G HA2 0.711 4.671 3.960 -0.000 0.000 0.290 4 G HA3 0.711 4.671 3.960 -0.000 0.000 0.290 4 G C -2.244 172.656 174.900 -0.000 0.000 1.426 4 G CA -0.497 44.602 45.100 -0.000 0.000 0.794 4 G HN 0.535 8.825 8.290 -0.000 0.000 0.483 5 S N -0.358 115.342 115.700 -0.000 0.000 2.655 5 S HA 0.305 4.775 4.470 -0.000 0.000 0.266 5 S C -1.442 173.158 174.600 -0.000 0.000 1.149 5 S CA 0.074 58.274 58.200 -0.000 0.000 0.818 5 S CB 1.455 64.654 63.200 -0.000 0.000 1.130 5 S HN 0.211 8.521 8.310 -0.000 0.000 0.476 6 S N 0.921 116.620 115.700 -0.000 0.000 2.811 6 S HA 0.176 4.646 4.470 -0.000 0.000 0.311 6 S C -0.198 174.402 174.600 -0.001 0.000 1.152 6 S CA -0.209 57.991 58.200 -0.000 0.000 0.864 6 S CB 1.198 64.398 63.200 -0.000 0.000 1.226 6 S HN -0.043 8.267 8.310 -0.000 0.000 0.541 7 G N -0.496 108.304 108.800 -0.001 0.000 2.448 7 G HA2 0.177 4.137 3.960 -0.001 0.000 0.285 7 G HA3 0.177 4.137 3.960 -0.001 0.000 0.285 7 G C -1.111 173.788 174.900 -0.001 0.000 1.176 7 G CA -0.372 44.727 45.100 -0.001 0.000 0.852 7 G HN -0.054 8.236 8.290 -0.001 0.000 0.530 8 M N 0.124 119.724 119.600 -0.001 0.000 2.324 8 M HA 0.050 4.530 4.480 -0.001 0.000 0.288 8 M C -0.952 175.348 176.300 -0.001 0.000 1.097 8 M CA 0.150 55.450 55.300 -0.001 0.000 0.928 8 M CB 3.298 35.897 32.600 -0.001 0.000 1.648 8 M HN -0.169 8.121 8.290 -0.001 0.000 0.460 9 A N 4.100 126.920 122.820 -0.001 0.000 2.431 9 A HA 0.280 4.599 4.320 -0.001 0.000 0.318 9 A C -0.755 176.829 177.584 -0.001 0.000 1.330 9 A CA -0.117 51.920 52.037 -0.001 0.000 0.804 9 A CB 0.044 19.044 19.000 -0.001 0.000 1.135 9 A HN 0.259 8.409 8.150 -0.001 0.000 0.483 10 S N 2.683 118.382 115.700 -0.001 0.000 2.776 10 S HA 0.264 4.733 4.470 -0.001 0.000 0.284 10 S C -0.859 173.740 174.600 -0.001 0.000 1.160 10 S CA 0.440 58.639 58.200 -0.001 0.000 1.051 10 S CB 0.634 63.834 63.200 -0.001 0.000 1.037 10 S HN 0.386 8.695 8.310 -0.001 0.000 0.485 11 S N 6.094 121.793 115.700 -0.001 0.000 2.726 11 S HA 0.361 4.830 4.470 -0.002 0.000 0.308 11 S C -1.168 173.431 174.600 -0.002 0.000 1.115 11 S CA -0.557 57.642 58.200 -0.002 0.000 0.965 11 S CB 1.151 64.350 63.200 -0.002 0.000 1.145 11 S HN -0.022 8.287 8.310 -0.001 0.000 0.532 12 V N 0.629 120.542 119.914 -0.002 0.000 2.864 12 V HA 0.207 4.325 4.120 -0.002 0.000 0.314 12 V C -0.064 176.029 176.094 -0.003 0.000 1.073 12 V CA -0.496 61.802 62.300 -0.002 0.000 0.956 12 V CB 1.428 33.250 31.823 -0.002 0.000 1.023 12 V HN -0.090 8.099 8.190 -0.002 0.000 0.435 13 L N 2.876 124.097 121.223 -0.003 0.000 2.479 13 L HA 0.110 4.448 4.340 -0.003 0.000 0.248 13 L C -0.278 176.590 176.870 -0.004 0.000 1.205 13 L CA -0.278 54.560 54.840 -0.003 0.000 0.817 13 L CB 0.436 42.493 42.059 -0.003 0.000 1.162 13 L HN -0.063 8.165 8.230 -0.002 0.000 0.486 14 E N -0.584 119.613 120.200 -0.004 0.000 2.415 14 E HA -0.176 4.170 4.350 -0.005 0.000 0.263 14 E C -0.251 176.346 176.600 -0.005 0.000 0.995 14 E CA -0.097 56.300 56.400 -0.005 0.000 0.915 14 E CB 0.194 29.890 29.700 -0.006 0.000 0.951 14 E HN -0.065 8.292 8.360 -0.004 0.000 0.449 15 M N 4.189 123.785 119.600 -0.005 0.000 2.618 15 M HA -0.030 4.447 4.480 -0.005 0.000 0.322 15 M C -0.387 175.909 176.300 -0.007 0.000 1.471 15 M CA -0.741 54.556 55.300 -0.005 0.000 1.450 15 M CB -1.236 31.361 32.600 -0.005 0.000 1.444 15 M HN 0.347 8.633 8.290 -0.005 0.000 0.471 16 I N 5.684 126.250 120.570 -0.007 0.000 3.197 16 I HA -0.362 3.802 4.170 -0.009 0.000 0.293 16 I C -0.546 175.566 176.117 -0.009 0.000 1.227 16 I CA 0.902 62.198 61.300 -0.008 0.000 1.369 16 I CB -0.873 37.123 38.000 -0.007 0.000 1.441 16 I HN 0.077 8.284 8.210 -0.006 0.000 0.539 17 K N 8.692 129.085 120.400 -0.011 0.000 2.379 17 K HA -0.075 4.239 4.320 -0.011 0.000 0.284 17 K C 0.030 176.621 176.600 -0.015 0.000 1.044 17 K CA -0.060 56.219 56.287 -0.013 0.000 0.974 17 K CB 0.567 33.057 32.500 -0.015 0.000 0.962 17 K HN -0.044 8.199 8.250 -0.012 0.000 0.474 18 E N 3.758 123.950 120.200 -0.013 0.000 2.311 18 E HA -0.019 4.323 4.350 -0.014 0.000 0.198 18 E C -0.151 176.437 176.600 -0.019 0.000 1.115 18 E CA 0.319 56.711 56.400 -0.014 0.000 1.140 18 E CB -0.191 29.503 29.700 -0.009 0.000 1.204 18 E HN 0.421 8.774 8.360 -0.011 0.000 0.446 19 E N -2.301 117.884 120.200 -0.025 0.000 2.354 19 E HA 0.080 4.409 4.350 -0.035 0.000 0.203 19 E C 0.929 177.499 176.600 -0.051 0.000 0.841 19 E CA 0.721 57.101 56.400 -0.033 0.000 1.046 19 E CB 1.206 30.892 29.700 -0.024 0.000 1.040 19 E HN 0.166 8.397 8.360 -0.023 0.114 0.504 20 V N -5.769 114.117 119.914 -0.047 0.000 2.488 20 V HA -0.093 3.981 4.120 -0.077 0.000 0.246 20 V C 0.521 176.574 176.094 -0.069 0.000 1.046 20 V CA 1.279 63.542 62.300 -0.062 0.000 1.053 20 V CB 0.099 31.893 31.823 -0.048 0.000 0.679 20 V HN -0.573 7.596 8.190 -0.035 0.000 0.458 21 T N 2.156 116.682 114.554 -0.046 0.000 2.908 21 T HA -0.422 3.908 4.350 -0.033 0.000 0.325 21 T C -0.165 174.514 174.700 -0.035 0.000 1.092 21 T CA 1.848 63.927 62.100 -0.034 0.000 1.125 21 T CB 0.400 69.257 68.868 -0.018 0.000 1.016 21 T HN -0.825 7.393 8.240 -0.037 0.000 0.550 22 C N 6.188 125.480 119.300 -0.013 0.000 2.601 22 C HA 0.006 4.471 4.460 0.009 0.000 0.405 22 C C 0.072 175.090 174.990 0.045 0.000 1.441 22 C CA -1.448 57.586 59.018 0.026 0.000 1.555 22 C CB -0.195 27.580 27.740 0.058 0.000 2.450 22 C HN 0.147 8.371 8.230 -0.010 0.000 0.614 23 P HA 0.012 4.448 4.420 0.027 0.000 0.244 23 P C -1.621 175.724 177.300 0.075 0.000 1.211 23 P CA 0.789 63.927 63.100 0.063 0.000 0.760 23 P CB -0.315 31.431 31.700 0.076 0.000 0.961 24 I N -4.426 116.198 120.570 0.090 0.000 3.393 24 I HA -0.032 4.167 4.170 0.048 0.000 0.250 24 I C 0.958 177.102 176.117 0.046 0.000 1.122 24 I CA 0.956 62.295 61.300 0.064 0.000 1.484 24 I CB 1.050 39.094 38.000 0.073 0.000 1.468 24 I HN -0.686 7.464 8.210 0.108 0.124 0.461 25 C N -2.976 116.354 119.300 0.049 0.000 2.590 25 C HA 0.205 4.682 4.460 0.029 0.000 0.272 25 C C 0.554 175.559 174.990 0.025 0.000 1.338 25 C CA -0.713 58.325 59.018 0.034 0.000 1.746 25 C CB 1.353 29.114 27.740 0.036 0.000 2.020 25 C HN -0.139 8.130 8.230 0.065 0.000 0.531 26 L N -0.633 120.606 121.223 0.026 0.000 3.548 26 L HA -0.385 4.106 4.340 0.012 -0.144 0.443 26 L C -1.240 175.635 176.870 0.009 0.000 1.286 26 L CA 0.899 55.748 54.840 0.014 0.000 0.863 26 L CB -2.550 39.515 42.059 0.011 0.000 1.734 26 L HN 0.035 8.163 8.230 0.037 0.124 0.873 27 E N -2.208 117.998 120.200 0.011 0.000 2.456 27 E HA 0.223 4.575 4.350 0.003 0.000 0.276 27 E C -0.829 175.772 176.600 0.002 0.000 0.981 27 E CA -2.074 54.330 56.400 0.006 0.000 0.814 27 E CB 3.802 33.508 29.700 0.009 0.000 1.382 27 E HN -0.602 7.768 8.360 0.016 0.000 0.459 28 L N 1.263 122.485 121.223 -0.002 0.000 2.700 28 L HA -0.189 4.144 4.340 -0.012 0.000 0.276 28 L C -0.699 176.168 176.870 -0.006 0.000 1.200 28 L CA 0.352 55.187 54.840 -0.008 0.000 0.951 28 L CB -0.151 41.904 42.059 -0.008 0.000 1.226 28 L HN 0.226 8.455 8.230 -0.001 0.000 0.489 29 L N 3.777 124.991 121.223 -0.014 0.000 2.597 29 L HA -0.193 4.147 4.340 0.001 0.000 0.271 29 L C 0.269 177.131 176.870 -0.014 0.000 1.157 29 L CA 0.092 54.924 54.840 -0.013 0.000 0.928 29 L CB -0.334 41.705 42.059 -0.035 0.000 1.216 29 L HN 0.190 8.408 8.230 -0.021 0.000 0.481 30 K N 4.884 125.283 120.400 -0.003 0.000 2.267 30 K HA -0.010 4.301 4.320 -0.014 0.000 0.282 30 K C -0.334 176.261 176.600 -0.008 0.000 1.078 30 K CA -0.063 56.220 56.287 -0.007 0.000 0.903 30 K CB 0.533 33.034 32.500 0.001 0.000 1.111 30 K HN 0.259 8.513 8.250 0.008 0.000 0.475 31 E N 1.500 121.687 120.200 -0.023 0.000 2.199 31 E HA -0.259 4.065 4.350 -0.044 0.000 0.208 31 E C -2.055 174.534 176.600 -0.019 0.000 1.310 31 E CA 0.071 56.454 56.400 -0.029 0.000 0.709 31 E CB -2.101 27.585 29.700 -0.023 0.000 1.127 31 E HN 0.615 8.956 8.360 -0.030 0.000 0.354 32 P HA 0.226 4.899 4.420 0.010 -0.247 0.274 32 P C -1.107 176.175 177.300 -0.030 0.000 1.260 32 P CA -0.725 62.365 63.100 -0.018 0.000 0.793 32 P CB 1.013 32.686 31.700 -0.045 0.000 1.048 33 V N -6.943 112.955 119.914 -0.027 0.000 2.668 33 V HA 0.676 4.909 4.120 -0.046 -0.141 0.304 33 V C -0.638 175.419 176.094 -0.061 0.000 1.071 33 V CA -1.684 60.591 62.300 -0.042 0.000 0.894 33 V CB 2.859 34.654 31.823 -0.047 0.000 1.008 33 V HN -0.338 7.849 8.190 -0.005 0.000 0.425 34 S N 7.007 122.662 115.700 -0.075 0.000 2.584 34 S HA 0.100 4.491 4.470 -0.132 0.000 0.270 34 S C -1.201 173.349 174.600 -0.084 0.000 1.346 34 S CA 1.197 59.342 58.200 -0.093 0.000 1.018 34 S CB 0.817 63.971 63.200 -0.076 0.000 0.899 34 S HN 0.590 8.863 8.310 -0.062 0.000 0.542 35 A N 1.199 123.966 122.820 -0.089 0.000 2.486 35 A HA 0.334 4.592 4.320 -0.104 0.000 0.289 35 A C -0.075 177.460 177.584 -0.083 0.000 1.176 35 A CA -1.882 50.094 52.037 -0.101 0.000 0.757 35 A CB 2.901 21.814 19.000 -0.146 0.000 1.337 35 A HN -0.194 7.896 8.150 -0.100 0.000 0.423 36 D N -1.390 118.981 120.400 -0.049 0.000 2.158 36 D HA -0.272 4.351 4.640 -0.029 0.000 0.197 36 D C 1.036 177.288 176.300 -0.080 0.000 0.995 36 D CA 2.912 56.896 54.000 -0.028 0.000 0.846 36 D CB 0.157 40.977 40.800 0.034 0.000 0.941 36 D HN 0.605 8.955 8.370 -0.034 0.000 0.456 37 C N -3.356 115.871 119.300 -0.123 0.000 2.269 37 C HA 0.258 4.581 4.460 -0.229 0.000 0.378 37 C C -0.049 174.608 174.990 -0.555 0.000 1.319 37 C CA -1.969 56.871 59.018 -0.297 0.000 1.721 37 C CB -2.135 25.451 27.740 -0.257 0.000 1.998 37 C HN -0.123 8.046 8.230 -0.078 0.015 0.582 38 N N 0.120 118.651 118.700 -0.283 0.000 2.693 38 N HA -0.488 4.211 4.740 -0.138 -0.042 0.250 38 N C -2.432 172.970 175.510 -0.180 0.000 1.033 38 N CA 1.306 54.228 53.050 -0.212 0.000 0.747 38 N CB -0.868 37.517 38.487 -0.169 0.000 0.964 38 N HN -0.114 8.039 8.380 -0.184 0.117 0.540 39 H N -3.121 115.857 119.070 -0.153 0.000 2.646 39 H HA 0.231 4.566 4.556 -0.369 0.000 0.328 39 H C -1.535 173.387 175.328 -0.677 0.000 0.998 39 H CA -2.076 53.762 56.048 -0.351 0.000 1.225 39 H CB 2.423 32.119 29.762 -0.110 0.000 1.457 39 H HN -0.371 7.811 8.280 -0.132 0.019 0.505 40 S N 3.169 118.429 115.700 -0.734 0.000 2.593 40 S HA 0.382 4.843 4.470 -0.411 -0.238 0.297 40 S C -1.532 172.410 174.600 -1.097 0.000 1.112 40 S CA -1.306 56.495 58.200 -0.666 0.000 1.043 40 S CB 2.589 65.611 63.200 -0.297 0.000 1.054 40 S HN 0.156 8.128 8.310 -0.563 0.000 0.516 41 F N -2.589 117.331 119.950 -0.050 0.000 2.645 41 F HA 0.320 4.829 4.527 -0.030 0.000 0.310 41 F C -0.052 175.731 175.800 -0.028 0.000 1.102 41 F CA -1.342 56.637 58.000 -0.035 0.000 0.952 41 F CB 3.287 42.270 39.000 -0.029 0.000 1.326 41 F HN -0.511 7.792 8.300 0.006 0.000 0.456 42 C N 1.823 121.226 119.300 0.172 0.000 2.517 42 C HA -0.109 4.385 4.460 0.056 0.000 0.403 42 C C 1.878 176.923 174.990 0.093 0.000 1.467 42 C CA 1.549 60.623 59.018 0.094 0.000 1.542 42 C CB -1.748 26.038 27.740 0.077 0.000 2.482 42 C HN 0.839 9.186 8.230 0.195 0.000 0.610 43 R N 7.593 128.127 120.500 0.056 0.000 2.208 43 R HA -0.532 3.830 4.340 0.037 0.000 0.262 43 R C 0.761 177.100 176.300 0.065 0.000 1.166 43 R CA 4.223 60.351 56.100 0.046 0.000 0.987 43 R CB 0.025 30.340 30.300 0.026 0.000 0.887 43 R HN -0.133 8.160 8.270 0.038 0.000 0.459 44 A N -3.913 118.946 122.820 0.066 0.000 1.835 44 A HA -0.141 4.225 4.320 0.078 0.000 0.213 44 A C 1.541 179.177 177.584 0.087 0.000 1.210 44 A CA 2.928 55.009 52.037 0.072 0.000 0.605 44 A CB -1.038 17.995 19.000 0.056 0.000 0.860 44 A HN 0.473 8.635 8.150 0.058 0.022 0.447 45 C N -0.103 119.247 119.300 0.083 0.000 2.303 45 C HA -0.410 4.091 4.460 0.068 0.000 0.273 45 C C 1.925 176.960 174.990 0.076 0.000 1.154 45 C CA 3.636 62.703 59.018 0.081 0.000 1.784 45 C CB -1.383 26.417 27.740 0.101 0.000 1.993 45 C HN -0.301 7.976 8.230 0.079 0.000 0.430 46 I N -1.418 119.198 120.570 0.078 0.000 2.181 46 I HA -0.560 3.549 4.170 -0.102 0.000 0.247 46 I C 1.549 177.779 176.117 0.187 0.000 1.081 46 I CA 3.798 65.124 61.300 0.043 0.000 1.340 46 I CB -0.072 37.958 38.000 0.050 0.000 1.036 46 I HN -0.202 8.081 8.210 0.121 0.000 0.417 47 T N 1.624 116.300 114.554 0.203 0.000 2.643 47 T HA -0.449 4.175 4.350 0.457 0.000 0.264 47 T C 1.812 176.659 174.700 0.244 0.000 1.045 47 T CA 4.783 67.054 62.100 0.285 0.000 1.155 47 T CB -0.243 68.750 68.868 0.209 0.000 0.863 47 T HN -0.598 7.638 8.240 0.147 0.092 0.420 48 L N 2.119 123.436 121.223 0.156 0.000 1.955 48 L HA -0.432 3.977 4.340 0.115 0.000 0.213 48 L C 1.679 178.622 176.870 0.122 0.000 1.072 48 L CA 3.251 58.162 54.840 0.118 0.000 0.755 48 L CB -0.049 42.055 42.059 0.075 0.000 0.888 48 L HN 0.142 8.451 8.230 0.130 0.000 0.432 49 N N -1.548 117.212 118.700 0.098 0.000 2.089 49 N HA -0.539 4.220 4.740 0.032 0.000 0.198 49 N C 1.906 177.476 175.510 0.099 0.000 1.017 49 N CA 3.805 56.894 53.050 0.065 0.000 0.880 49 N CB -0.013 38.481 38.487 0.011 0.000 1.042 49 N HN 0.033 8.464 8.380 0.086 0.000 0.446 50 Y N -0.049 120.288 120.300 0.062 0.000 2.145 50 Y HA -0.274 4.401 4.550 0.038 -0.102 0.286 50 Y C 1.082 176.976 175.900 -0.010 0.000 1.145 50 Y CA 3.236 61.370 58.100 0.056 0.000 1.148 50 Y CB 0.012 38.572 38.460 0.167 0.000 0.981 50 Y HN -0.579 7.897 8.280 0.335 0.005 0.507 51 E N -2.328 117.989 120.200 0.194 0.000 2.023 51 E HA -0.321 4.018 4.350 -0.019 0.000 0.196 51 E C 1.609 178.160 176.600 -0.083 0.000 1.003 51 E CA 2.313 58.736 56.400 0.040 0.000 0.809 51 E CB -0.090 29.674 29.700 0.107 0.000 0.755 51 E HN -0.668 7.834 8.360 0.355 0.070 0.449 52 S N -1.683 113.998 115.700 -0.033 0.000 2.359 52 S HA -0.229 4.216 4.470 -0.041 0.000 0.223 52 S C 0.658 175.205 174.600 -0.087 0.000 1.039 52 S CA 2.810 60.983 58.200 -0.045 0.000 1.042 52 S CB 0.648 63.838 63.200 -0.017 0.000 0.915 52 S HN -0.041 8.279 8.310 0.016 0.000 0.439 53 N N -0.338 118.297 118.700 -0.107 0.000 2.558 53 N HA 0.079 4.748 4.740 -0.118 0.000 0.242 53 N C -2.080 173.285 175.510 -0.242 0.000 0.979 53 N CA -0.486 52.485 53.050 -0.131 0.000 0.931 53 N CB 0.034 38.475 38.487 -0.076 0.000 1.122 53 N HN -0.191 8.139 8.380 -0.082 0.000 0.508 54 R N 0.263 120.586 120.500 -0.295 0.000 2.837 54 R HA 0.387 4.434 4.340 -0.488 0.000 0.271 54 R C -1.272 174.877 176.300 -0.252 0.000 0.993 54 R CA -1.574 54.267 56.100 -0.433 0.000 0.931 54 R CB 2.297 32.188 30.300 -0.681 0.000 1.206 54 R HN -0.202 7.934 8.270 -0.223 0.000 0.474 55 N N -0.073 118.495 118.700 -0.220 0.000 2.438 55 N HA 0.177 4.851 4.740 -0.110 0.000 0.282 55 N C 0.970 176.416 175.510 -0.106 0.000 1.037 55 N CA -1.129 51.845 53.050 -0.128 0.000 0.942 55 N CB 1.438 39.870 38.487 -0.093 0.000 1.136 55 N HN 0.118 8.338 8.380 -0.267 0.000 0.481 56 T N 4.530 119.037 114.554 -0.079 0.000 2.802 56 T HA -0.287 4.023 4.350 -0.067 0.000 0.269 56 T C 0.939 175.611 174.700 -0.046 0.000 1.062 56 T CA 2.333 64.397 62.100 -0.060 0.000 1.133 56 T CB 0.112 68.953 68.868 -0.045 0.000 0.852 56 T HN 0.483 8.679 8.240 -0.073 0.000 0.485 57 D N -1.084 119.290 120.400 -0.042 0.000 2.092 57 D HA -0.199 4.429 4.640 -0.021 0.000 0.193 57 D C 0.869 177.157 176.300 -0.021 0.000 0.994 57 D CA 1.648 55.632 54.000 -0.027 0.000 0.828 57 D CB 0.852 41.638 40.800 -0.023 0.000 0.963 57 D HN -0.515 8.090 8.370 -0.048 -0.263 0.450 58 G N -2.433 106.352 108.800 -0.025 0.000 3.819 58 G HA2 -0.227 3.733 3.960 0.001 0.000 0.210 58 G HA3 -0.227 3.740 3.960 0.013 0.000 0.210 58 G C -1.430 173.495 174.900 0.042 0.000 1.018 58 G CA -0.116 44.986 45.100 0.004 0.000 0.882 58 G HN -0.487 7.776 8.290 -0.045 0.000 0.377 59 K N 1.585 121.996 120.400 0.018 0.000 2.155 59 K HA 0.088 4.496 4.320 0.146 0.000 0.237 59 K C -0.660 175.910 176.600 -0.051 0.000 1.040 59 K CA -0.230 56.077 56.287 0.032 0.000 0.912 59 K CB 1.004 33.484 32.500 -0.033 0.000 1.137 59 K HN -0.532 7.714 8.250 -0.005 0.000 0.498 60 G N -2.579 106.162 108.800 -0.099 0.000 3.099 60 G HA2 0.620 4.424 3.960 -0.259 0.000 0.151 60 G HA3 0.620 4.512 3.960 -0.113 0.000 0.151 60 G C -2.123 172.684 174.900 -0.156 0.000 1.265 60 G CA -1.447 43.542 45.100 -0.185 0.000 0.981 60 G HN 0.342 8.533 8.290 -0.165 0.000 0.601 61 N N -3.299 115.365 118.700 -0.059 0.000 2.405 61 N HA 0.104 5.021 4.740 0.070 -0.135 0.274 61 N C -1.743 173.886 175.510 0.199 0.000 1.170 61 N CA -1.549 51.536 53.050 0.059 0.000 0.848 61 N CB 1.667 40.165 38.487 0.019 0.000 1.629 61 N HN -0.075 8.291 8.380 -0.023 0.000 0.481 62 C N 0.756 120.214 119.300 0.265 0.000 2.576 62 C HA 0.198 4.743 4.460 0.142 0.000 0.401 62 C C -0.128 174.912 174.990 0.082 0.000 1.314 62 C CA -2.671 56.464 59.018 0.196 0.000 1.855 62 C CB 0.358 28.262 27.740 0.274 0.000 2.537 62 C HN 0.307 8.705 8.230 0.255 -0.015 0.578 63 P HA -0.054 4.369 4.420 0.007 0.000 0.244 63 P C -1.359 175.963 177.300 0.037 0.000 1.211 63 P CA 1.307 64.403 63.100 -0.008 0.000 0.760 63 P CB -0.208 31.453 31.700 -0.065 0.000 0.961 64 V N -4.923 115.037 119.914 0.077 0.000 3.029 64 V HA 0.051 4.187 4.120 0.026 0.000 0.230 64 V C 0.707 176.855 176.094 0.090 0.000 1.254 64 V CA 1.065 63.395 62.300 0.049 0.000 1.276 64 V CB 0.709 32.486 31.823 -0.076 0.000 1.080 64 V HN -0.559 7.568 8.190 0.109 0.128 0.495 65 C N -4.979 114.428 119.300 0.177 0.000 3.065 65 C HA 0.439 4.982 4.460 0.139 0.000 0.285 65 C C -0.213 174.860 174.990 0.139 0.000 1.257 65 C CA -0.921 58.206 59.018 0.181 0.000 1.691 65 C CB 2.627 30.526 27.740 0.265 0.000 2.089 65 C HN -0.516 7.855 8.230 0.234 0.000 0.630 66 R N -1.172 119.412 120.500 0.140 0.000 3.267 66 R HA -0.380 4.163 4.340 0.113 -0.135 0.254 66 R C -1.446 174.927 176.300 0.121 0.000 0.993 66 R CA 0.552 56.719 56.100 0.111 0.000 0.670 66 R CB -3.362 26.979 30.300 0.069 0.000 1.125 66 R HN 0.159 8.422 8.270 0.155 0.100 0.434 67 V N -0.343 119.678 119.914 0.178 0.000 2.483 67 V HA 0.422 4.611 4.120 0.116 0.000 0.295 67 V C -2.099 174.121 176.094 0.210 0.000 1.035 67 V CA -4.088 58.313 62.300 0.168 0.000 0.896 67 V CB 3.137 35.059 31.823 0.165 0.000 0.986 67 V HN -0.343 8.019 8.190 0.228 -0.036 0.447 68 P HA 0.093 4.654 4.420 -0.037 -0.162 0.269 68 P C -1.384 175.978 177.300 0.104 0.000 1.263 68 P CA -0.330 62.798 63.100 0.046 0.000 0.813 68 P CB -0.973 30.741 31.700 0.023 0.000 0.868 69 Y N 3.101 123.456 120.300 0.092 0.000 2.377 69 Y HA 0.328 4.915 4.550 0.062 0.000 0.339 69 Y C -2.110 173.852 175.900 0.103 0.000 1.011 69 Y CA -4.339 53.809 58.100 0.081 0.000 1.093 69 Y CB 0.426 38.930 38.460 0.075 0.000 1.201 69 Y HN -0.638 7.433 8.280 -0.348 0.000 0.455 70 P HA -0.028 4.448 4.420 0.094 0.000 0.269 70 P C -1.338 176.084 177.300 0.203 0.000 1.252 70 P CA -0.406 62.777 63.100 0.138 0.000 0.780 70 P CB -0.232 31.533 31.700 0.108 0.000 0.829 71 F N 5.778 125.742 119.950 0.023 0.000 2.626 71 F HA -0.434 4.182 4.527 0.149 0.000 0.354 71 F C 1.243 177.053 175.800 0.016 0.000 1.168 71 F CA 1.854 59.861 58.000 0.012 0.000 1.368 71 F CB 0.573 39.454 39.000 -0.198 0.000 1.092 71 F HN -0.275 8.160 8.300 0.226 0.000 0.612 72 G N 5.600 114.282 108.800 -0.197 0.000 2.417 72 G HA2 -0.397 3.516 3.960 -0.079 0.000 0.233 72 G HA3 -0.397 3.624 3.960 0.101 0.000 0.233 72 G C 0.237 175.104 174.900 -0.054 0.000 1.103 72 G CA 0.059 45.137 45.100 -0.037 0.000 0.647 72 G HN 0.310 8.039 8.290 -0.935 0.000 0.512 73 N N 3.868 122.557 118.700 -0.018 0.000 2.683 73 N HA 0.010 4.748 4.740 -0.003 0.000 0.256 73 N C -1.258 174.231 175.510 -0.034 0.000 1.270 73 N CA 0.201 53.249 53.050 -0.004 0.000 0.954 73 N CB -0.801 37.708 38.487 0.036 0.000 1.289 73 N HN -0.181 8.095 8.380 0.017 0.114 0.508 74 L N -0.245 120.927 121.223 -0.084 0.000 2.307 74 L HA 0.132 4.526 4.340 -0.081 -0.103 0.284 74 L C -0.311 176.520 176.870 -0.064 0.000 1.023 74 L CA -0.711 54.071 54.840 -0.096 0.000 0.810 74 L CB 1.487 43.447 42.059 -0.165 0.000 1.231 74 L HN -0.471 7.575 8.230 -0.104 0.121 0.423 75 K N 4.203 124.573 120.400 -0.049 0.000 2.143 75 K HA 0.450 4.756 4.320 -0.024 0.000 0.272 75 K C -2.105 174.476 176.600 -0.031 0.000 1.001 75 K CA -3.927 52.342 56.287 -0.031 0.000 0.915 75 K CB 0.269 32.755 32.500 -0.024 0.000 1.047 75 K HN -0.042 8.176 8.250 -0.054 0.000 0.458 76 P HA 0.057 4.591 4.420 -0.027 -0.130 0.271 76 P C -0.919 176.373 177.300 -0.014 0.000 1.226 76 P CA -0.415 62.675 63.100 -0.016 0.000 0.765 76 P CB 0.200 31.900 31.700 0.000 0.000 0.835 77 N N 2.744 121.424 118.700 -0.033 0.000 2.558 77 N HA 0.078 4.806 4.740 -0.019 0.000 0.281 77 N C 0.264 175.749 175.510 -0.042 0.000 1.219 77 N CA -0.752 52.277 53.050 -0.035 0.000 0.942 77 N CB 0.182 38.635 38.487 -0.057 0.000 1.241 77 N HN 0.096 8.351 8.380 -0.040 0.102 0.511 78 L N -5.504 115.685 121.223 -0.056 0.000 2.316 78 L HA 0.146 4.432 4.340 -0.091 0.000 0.207 78 L C 0.764 177.558 176.870 -0.126 0.000 1.070 78 L CA 1.607 56.377 54.840 -0.116 0.000 0.820 78 L CB -0.322 41.625 42.059 -0.187 0.000 0.992 78 L HN -0.636 7.481 8.230 -0.042 0.088 0.466 79 H N 1.980 121.038 119.070 -0.019 0.000 2.930 79 H HA 0.023 4.570 4.556 -0.015 0.000 0.307 79 H C -0.524 174.792 175.328 -0.020 0.000 1.247 79 H CA -1.326 54.712 56.048 -0.017 0.000 1.181 79 H CB -1.490 28.263 29.762 -0.016 0.000 1.390 79 H HN 0.164 8.456 8.280 0.020 0.000 0.549 80 V N -1.398 118.553 119.914 0.062 0.000 2.357 80 V HA -0.198 3.939 4.120 0.028 0.000 0.239 80 V C -1.219 174.895 176.094 0.032 0.000 1.168 80 V CA 0.256 62.573 62.300 0.030 0.000 1.262 80 V CB -2.273 29.549 31.823 -0.001 0.000 1.314 80 V HN -0.606 7.474 8.190 0.020 0.123 0.486 81 A N 7.598 130.441 122.820 0.038 0.000 2.422 81 A HA 0.397 4.728 4.320 0.018 0.000 0.302 81 A C -1.505 176.084 177.584 0.008 0.000 1.041 81 A CA -0.259 51.793 52.037 0.025 0.000 0.708 81 A CB 2.446 21.468 19.000 0.037 0.000 1.257 81 A HN 0.053 8.208 8.150 0.045 0.021 0.414 82 N N 2.299 121.000 118.700 0.002 0.000 2.559 82 N HA -0.005 4.731 4.740 -0.006 0.000 0.247 82 N C 0.638 176.145 175.510 -0.005 0.000 1.063 82 N CA -0.060 52.988 53.050 -0.004 0.000 0.876 82 N CB 0.897 39.381 38.487 -0.005 0.000 1.608 82 N HN 0.031 8.413 8.380 0.003 0.000 0.467 83 I N -0.024 120.544 120.570 -0.003 0.000 2.800 83 I HA -0.139 4.028 4.170 -0.005 0.000 0.266 83 I C 1.021 177.135 176.117 -0.005 0.000 1.249 83 I CA 1.069 62.366 61.300 -0.004 0.000 1.458 83 I CB -0.760 37.238 38.000 -0.002 0.000 1.093 83 I HN -0.288 7.921 8.210 -0.002 0.000 0.466 84 V N -1.953 117.957 119.914 -0.005 0.000 3.273 84 V HA 0.163 4.278 4.120 -0.007 0.000 0.379 84 V C -0.269 175.816 176.094 -0.014 0.000 1.256 84 V CA -0.119 62.176 62.300 -0.009 0.000 1.455 84 V CB -2.305 29.512 31.823 -0.010 0.000 1.247 84 V HN -0.284 7.821 8.190 -0.004 0.083 0.469 85 E N 0.000 120.193 120.200 -0.012 0.000 2.725 85 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 85 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 85 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 85 E HN 0.000 8.232 8.360 -0.009 0.122 0.440