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 2l3a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKMAEFTFE IEEHLLTLSE NEKGWTKEIN RVSFNGAPAK FDIRAWSPDH DATA SEQUENCE TKMGKGITLS NEEFQTMVDA FKGNLEHHHH HH 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 4.474 4.480 -0.011 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 1.342 121.729 120.400 -0.023 0.000 2.502 2 K HA 0.352 4.657 4.320 -0.025 0.000 0.257 2 K C -1.042 175.536 176.600 -0.036 0.000 0.938 2 K CA -0.868 55.400 56.287 -0.031 0.000 0.819 2 K CB 3.320 35.793 32.500 -0.045 0.000 1.333 2 K HN -0.274 7.962 8.250 -0.023 0.000 0.434 3 K N 2.766 123.144 120.400 -0.036 0.000 2.262 3 K HA 0.024 4.326 4.320 -0.030 0.000 0.288 3 K C 0.126 176.697 176.600 -0.048 0.000 1.090 3 K CA -0.059 56.208 56.287 -0.035 0.000 0.918 3 K CB -0.704 31.779 32.500 -0.028 0.000 1.139 3 K HN 0.229 8.458 8.250 -0.034 0.000 0.462 4 M N 4.549 124.120 119.600 -0.048 0.000 3.958 4 M HA -0.306 4.145 4.480 -0.048 0.000 0.158 4 M C -1.439 174.803 176.300 -0.095 0.000 1.517 4 M CA 0.422 55.687 55.300 -0.058 0.000 1.070 4 M CB -0.464 32.108 32.600 -0.048 0.000 1.339 4 M HN 0.367 8.633 8.290 -0.039 0.000 0.286 5 A N 4.786 127.541 122.820 -0.108 0.000 2.805 5 A HA 0.134 4.314 4.320 -0.233 0.000 0.301 5 A C -1.067 176.375 177.584 -0.237 0.000 1.557 5 A CA 0.099 52.024 52.037 -0.186 0.000 1.254 5 A CB -0.530 18.387 19.000 -0.138 0.000 1.114 5 A HN 0.247 8.350 8.150 -0.077 0.000 0.553 6 E N 4.037 124.057 120.200 -0.301 0.000 2.366 6 E HA 0.101 4.325 4.350 -0.209 0.000 0.278 6 E C -1.886 174.540 176.600 -0.290 0.000 0.923 6 E CA -0.924 55.338 56.400 -0.231 0.000 0.761 6 E CB 3.268 32.935 29.700 -0.055 0.000 1.231 6 E HN -0.286 7.901 8.360 -0.287 0.000 0.443 7 F N 1.307 121.326 119.950 0.114 0.000 2.408 7 F HA 0.173 4.983 4.527 0.157 -0.189 0.344 7 F C 0.237 176.171 175.800 0.224 0.000 1.112 7 F CA -0.812 57.295 58.000 0.178 0.000 1.096 7 F CB 1.824 40.949 39.000 0.207 0.000 1.129 7 F HN 0.218 8.667 8.300 0.248 0.000 0.486 8 T N 3.042 117.803 114.554 0.346 0.000 2.770 8 T HA 0.354 4.791 4.350 0.144 0.000 0.283 8 T C -1.190 173.627 174.700 0.196 0.000 0.988 8 T CA -0.954 61.254 62.100 0.180 0.000 0.957 8 T CB 0.748 69.632 68.868 0.027 0.000 0.930 8 T HN 1.042 9.934 8.240 0.325 -0.457 0.443 9 F N 2.158 122.143 119.950 0.057 0.000 2.469 9 F HA 1.056 5.629 4.527 -0.370 -0.268 0.332 9 F C -0.843 174.857 175.800 -0.166 0.000 1.103 9 F CA -2.887 55.018 58.000 -0.159 0.000 0.979 9 F CB 2.458 41.420 39.000 -0.063 0.000 1.137 9 F HN 0.328 8.501 8.300 -0.212 0.000 0.463 10 E N 1.083 121.173 120.200 -0.182 0.000 2.372 10 E HA 0.227 4.454 4.350 -0.204 0.000 0.279 10 E C -2.009 174.501 176.600 -0.149 0.000 0.946 10 E CA -1.469 54.821 56.400 -0.185 0.000 0.769 10 E CB 4.463 34.051 29.700 -0.187 0.000 1.230 10 E HN 0.217 8.420 8.360 -0.261 0.000 0.442 11 I N 4.374 124.864 120.570 -0.133 0.000 2.406 11 I HA -0.185 3.937 4.170 -0.080 0.000 0.293 11 I C 0.448 176.512 176.117 -0.088 0.000 1.101 11 I CA 1.358 62.597 61.300 -0.101 0.000 1.334 11 I CB -0.470 37.462 38.000 -0.114 0.000 1.421 11 I HN 0.551 8.669 8.210 -0.154 0.000 0.513 12 E N 8.980 129.128 120.200 -0.087 0.000 2.014 12 E HA -0.124 4.178 4.350 -0.080 0.000 0.190 12 E C -0.488 176.084 176.600 -0.046 0.000 0.980 12 E CA 1.725 58.078 56.400 -0.079 0.000 0.807 12 E CB 1.040 30.680 29.700 -0.101 0.000 0.770 12 E HN 0.503 8.805 8.360 -0.097 0.000 0.451 13 E N -1.933 118.249 120.200 -0.030 0.000 2.275 13 E HA 0.158 4.523 4.350 0.026 0.000 0.270 13 E C -2.074 174.575 176.600 0.080 0.000 0.882 13 E CA -1.396 55.014 56.400 0.015 0.000 0.758 13 E CB 2.172 31.865 29.700 -0.011 0.000 1.195 13 E HN -0.768 7.563 8.360 -0.049 0.000 0.419 14 H N 6.786 125.852 119.070 -0.007 0.000 2.723 14 H HA 0.059 4.628 4.556 0.021 0.000 0.294 14 H C -0.890 174.470 175.328 0.053 0.000 1.079 14 H CA 0.734 56.793 56.048 0.017 0.000 1.411 14 H CB 0.625 30.389 29.762 0.003 0.000 1.439 14 H HN 0.607 8.992 8.280 0.175 0.000 0.474 15 L N 5.608 126.784 121.223 -0.078 0.000 2.208 15 L HA 0.200 4.582 4.340 0.069 0.000 0.196 15 L C -0.131 176.717 176.870 -0.036 0.000 1.130 15 L CA 1.056 55.904 54.840 0.014 0.000 0.791 15 L CB 1.357 43.483 42.059 0.112 0.000 0.969 15 L HN 0.032 8.164 8.230 -0.163 0.000 0.468 16 L N -3.834 117.335 121.223 -0.090 0.000 2.408 16 L HA 0.364 4.693 4.340 -0.018 0.000 0.268 16 L C -1.540 175.269 176.870 -0.102 0.000 0.986 16 L CA -0.932 53.881 54.840 -0.045 0.000 0.820 16 L CB 3.826 45.911 42.059 0.043 0.000 1.303 16 L HN 0.174 8.227 8.230 -0.106 0.113 0.411 17 T N 5.173 119.709 114.554 -0.029 0.000 2.853 17 T HA 0.179 4.546 4.350 0.028 0.000 0.317 17 T C -0.470 174.266 174.700 0.060 0.000 1.059 17 T CA 0.081 62.204 62.100 0.038 0.000 0.954 17 T CB -0.225 68.716 68.868 0.121 0.000 0.994 17 T HN 0.386 8.630 8.240 0.006 0.000 0.479 18 L N 7.467 128.731 121.223 0.067 0.000 1.961 18 L HA -0.065 4.302 4.340 0.045 0.000 0.209 18 L C 0.495 177.403 176.870 0.062 0.000 1.075 18 L CA 1.737 56.613 54.840 0.059 0.000 0.749 18 L CB 0.677 42.773 42.059 0.062 0.000 0.890 18 L HN 0.287 8.564 8.230 0.078 0.000 0.433 19 S N -6.427 109.323 115.700 0.082 0.000 2.597 19 S HA 0.096 4.610 4.470 0.074 0.000 0.274 19 S C -2.341 172.325 174.600 0.110 0.000 1.132 19 S CA -0.435 57.813 58.200 0.080 0.000 0.835 19 S CB 1.037 64.272 63.200 0.057 0.000 1.092 19 S HN -0.409 7.961 8.310 0.100 0.000 0.457 20 E N 2.794 123.058 120.200 0.106 0.000 2.133 20 E HA 0.417 5.005 4.350 0.172 -0.135 0.274 20 E C -1.139 175.533 176.600 0.119 0.000 0.930 20 E CA -1.329 55.152 56.400 0.135 0.000 0.770 20 E CB 1.460 31.236 29.700 0.126 0.000 1.104 20 E HN 0.232 8.644 8.360 0.087 0.000 0.403 21 N N 7.839 126.630 118.700 0.151 0.000 2.525 21 N HA 0.302 5.072 4.740 0.050 0.000 0.288 21 N C -0.474 175.076 175.510 0.067 0.000 1.242 21 N CA -0.836 52.264 53.050 0.083 0.000 0.905 21 N CB 2.142 40.659 38.487 0.050 0.000 1.258 21 N HN 0.710 9.121 8.380 0.220 0.102 0.551 22 E N -1.526 118.644 120.200 -0.050 0.000 3.296 22 E HA -0.412 3.855 4.350 -0.138 0.000 0.422 22 E C -0.479 176.110 176.600 -0.018 0.000 1.557 22 E CA 2.317 58.635 56.400 -0.136 0.000 1.302 22 E CB -0.859 28.568 29.700 -0.454 0.000 1.497 22 E HN 0.556 8.883 8.360 -0.054 0.000 0.467 23 K N 2.252 122.688 120.400 0.060 0.000 2.701 23 K HA 0.151 4.535 4.320 0.105 0.000 0.212 23 K C -0.445 176.345 176.600 0.318 0.000 1.035 23 K CA -1.104 55.274 56.287 0.153 0.000 1.048 23 K CB 0.265 32.824 32.500 0.098 0.000 1.234 23 K HN 0.070 8.322 8.250 0.004 0.000 0.540 24 G N 0.605 109.558 108.800 0.256 0.000 2.159 24 G HA2 -0.286 3.776 3.960 0.170 0.000 0.256 24 G HA3 -0.286 3.796 3.960 0.202 0.000 0.256 24 G C 0.306 175.377 174.900 0.285 0.000 0.977 24 G CA 0.086 45.325 45.100 0.232 0.000 0.652 24 G HN 0.339 8.745 8.290 0.193 0.000 0.531 25 W N 2.205 123.548 121.300 0.073 0.000 2.422 25 W HA 0.266 5.158 4.660 0.107 -0.168 0.349 25 W C -0.754 175.829 176.519 0.105 0.000 1.062 25 W CA -1.727 55.670 57.345 0.086 0.000 1.497 25 W CB -1.375 28.117 29.460 0.054 0.000 1.407 25 W HN -0.524 7.923 8.180 0.544 0.058 0.393 26 T N 7.256 121.975 114.554 0.275 0.000 2.856 26 T HA 0.129 4.618 4.350 0.231 0.000 0.292 26 T C -1.568 173.314 174.700 0.302 0.000 0.980 26 T CA 0.550 62.809 62.100 0.264 0.000 1.091 26 T CB 0.652 69.663 68.868 0.238 0.000 0.936 26 T HN 0.105 8.475 8.240 0.216 0.000 0.503 27 K N 6.924 127.474 120.400 0.249 0.000 2.463 27 K HA 0.642 5.280 4.320 0.230 -0.179 0.255 27 K C -1.933 174.785 176.600 0.197 0.000 0.942 27 K CA -1.254 55.162 56.287 0.215 0.000 0.814 27 K CB 2.809 35.406 32.500 0.161 0.000 1.122 27 K HN 0.579 8.957 8.250 0.212 0.000 0.425 28 E N 3.641 123.981 120.200 0.233 0.000 2.442 28 E HA 0.866 5.288 4.350 0.120 0.000 0.271 28 E C -2.054 174.651 176.600 0.175 0.000 1.002 28 E CA -1.890 54.614 56.400 0.174 0.000 0.864 28 E CB 4.244 34.037 29.700 0.155 0.000 1.573 28 E HN 0.166 8.694 8.360 0.279 0.000 0.456 29 I N -1.123 119.510 120.570 0.105 0.000 2.468 29 I HA 0.609 5.074 4.170 0.193 -0.179 0.285 29 I C -1.796 174.362 176.117 0.069 0.000 1.039 29 I CA -1.118 60.269 61.300 0.144 0.000 1.074 29 I CB 1.888 40.008 38.000 0.201 0.000 1.228 29 I HN 0.652 8.765 8.210 0.016 0.107 0.436 30 N N 6.468 125.236 118.700 0.114 0.000 2.972 30 N HA 0.461 5.217 4.740 0.026 0.000 0.262 30 N C -2.175 173.352 175.510 0.029 0.000 1.478 30 N CA -0.882 52.202 53.050 0.058 0.000 0.841 30 N CB 3.518 42.052 38.487 0.080 0.000 1.512 30 N HN 0.397 8.884 8.380 0.177 0.000 0.548 31 R N -1.380 119.088 120.500 -0.054 0.000 2.295 31 R HA 0.861 5.340 4.340 -0.200 -0.259 0.324 31 R C -1.300 174.933 176.300 -0.111 0.000 0.968 31 R CA -0.886 55.110 56.100 -0.173 0.000 0.837 31 R CB 1.771 31.871 30.300 -0.333 0.000 1.133 31 R HN 0.510 8.762 8.270 -0.029 0.000 0.450 32 V N 5.773 125.628 119.914 -0.098 0.000 2.435 32 V HA 0.757 4.951 4.120 -0.181 -0.184 0.290 32 V C 0.230 176.094 176.094 -0.383 0.000 1.030 32 V CA -2.273 59.896 62.300 -0.219 0.000 0.881 32 V CB 1.506 33.202 31.823 -0.211 0.000 0.983 32 V HN 0.135 8.293 8.190 -0.052 0.000 0.445 33 S N 7.741 123.209 115.700 -0.387 0.000 2.480 33 S HA 0.287 4.678 4.470 -0.133 0.000 0.286 33 S C -1.295 173.069 174.600 -0.393 0.000 1.180 33 S CA -1.160 56.879 58.200 -0.267 0.000 1.075 33 S CB 1.134 64.255 63.200 -0.131 0.000 0.996 33 S HN 0.622 8.745 8.310 -0.312 0.000 0.487 34 F N 2.430 122.443 119.950 0.105 0.000 2.434 34 F HA 0.555 5.458 4.527 0.215 -0.246 0.367 34 F C -0.048 175.855 175.800 0.171 0.000 1.093 34 F CA -1.145 56.959 58.000 0.174 0.000 1.085 34 F CB 1.101 40.201 39.000 0.167 0.000 1.322 34 F HN -0.111 8.329 8.300 0.234 0.000 0.452 35 N N 2.471 121.322 118.700 0.253 0.000 2.422 35 N HA -0.330 4.468 4.740 0.097 0.000 0.289 35 N C -0.249 175.325 175.510 0.107 0.000 1.385 35 N CA 1.117 54.261 53.050 0.156 0.000 0.639 35 N CB -0.590 37.999 38.487 0.170 0.000 0.914 35 N HN 0.234 8.732 8.380 0.198 0.000 0.516 36 G N -1.731 107.101 108.800 0.055 0.000 2.464 36 G HA2 -0.298 3.672 3.960 0.017 0.000 0.216 36 G HA3 -0.298 3.689 3.960 0.045 0.000 0.216 36 G C -1.726 173.186 174.900 0.020 0.000 1.186 36 G CA -0.240 44.881 45.100 0.034 0.000 1.010 36 G HN 0.134 8.447 8.290 0.037 0.000 0.585 37 A N 1.395 124.227 122.820 0.020 0.000 3.105 37 A HA 0.356 4.667 4.320 -0.015 0.000 0.297 37 A C -1.865 175.724 177.584 0.009 0.000 0.977 37 A CA -1.049 50.988 52.037 -0.000 0.000 1.020 37 A CB 0.339 19.332 19.000 -0.011 0.000 1.098 37 A HN 0.529 8.695 8.150 0.027 0.000 0.497 38 P HA 0.145 4.585 4.420 0.033 0.000 0.211 38 P C -1.938 175.392 177.300 0.050 0.000 1.856 38 P CA -1.164 61.973 63.100 0.061 0.000 0.962 38 P CB -1.597 30.176 31.700 0.122 0.000 1.785 39 A N 1.497 124.293 122.820 -0.040 0.000 2.475 39 A HA -0.086 4.378 4.320 -0.084 -0.194 0.293 39 A C -0.357 177.097 177.584 -0.217 0.000 1.252 39 A CA 0.036 52.004 52.037 -0.115 0.000 0.920 39 A CB 0.237 19.143 19.000 -0.157 0.000 1.125 39 A HN -0.506 7.539 8.150 -0.050 0.075 0.528 40 K N 3.351 123.672 120.400 -0.131 0.000 2.210 40 K HA 0.346 4.401 4.320 -0.443 0.000 0.236 40 K C -0.825 175.577 176.600 -0.331 0.000 1.016 40 K CA -2.254 53.894 56.287 -0.233 0.000 0.913 40 K CB 2.702 35.216 32.500 0.023 0.000 1.141 40 K HN -0.261 8.006 8.250 0.028 0.000 0.462 41 F N -0.796 119.049 119.950 -0.176 0.000 2.444 41 F HA 0.072 4.565 4.527 -0.292 -0.141 0.360 41 F C -0.645 175.091 175.800 -0.108 0.000 1.106 41 F CA 0.385 58.179 58.000 -0.343 0.000 1.170 41 F CB 0.203 38.548 39.000 -1.091 0.000 1.113 41 F HN -0.151 8.136 8.300 -0.021 0.000 0.521 42 D N 3.635 124.111 120.400 0.128 0.000 2.425 42 D HA 0.457 5.188 4.640 0.152 0.000 0.240 42 D C -1.243 175.162 176.300 0.175 0.000 1.080 42 D CA -0.817 53.282 54.000 0.164 0.000 0.836 42 D CB 2.928 43.853 40.800 0.207 0.000 1.125 42 D HN 1.009 9.326 8.370 0.091 0.108 0.525 43 I N 6.167 126.828 120.570 0.152 0.000 2.307 43 I HA 0.348 4.779 4.170 0.165 -0.163 0.287 43 I C -1.812 174.316 176.117 0.018 0.000 1.054 43 I CA -0.824 60.556 61.300 0.134 0.000 1.218 43 I CB 0.092 38.193 38.000 0.169 0.000 1.398 43 I HN 0.372 8.668 8.210 0.144 0.000 0.475 44 R N 7.593 128.064 120.500 -0.048 0.000 2.668 44 R HA 0.424 4.634 4.340 -0.217 0.000 0.272 44 R C -2.908 173.181 176.300 -0.351 0.000 1.019 44 R CA -1.414 54.503 56.100 -0.306 0.000 0.894 44 R CB 4.959 34.859 30.300 -0.668 0.000 1.228 44 R HN -0.043 8.263 8.270 0.060 0.000 0.460 45 A N 3.869 126.503 122.820 -0.311 0.000 2.301 45 A HA 0.610 5.134 4.320 0.001 -0.203 0.298 45 A C -0.872 176.454 177.584 -0.429 0.000 1.185 45 A CA -1.391 50.544 52.037 -0.170 0.000 0.830 45 A CB 1.189 20.250 19.000 0.101 0.000 1.112 45 A HN 0.364 8.360 8.150 -0.258 0.000 0.508 46 W N 3.378 124.621 121.300 -0.094 0.000 2.478 46 W HA 0.252 4.810 4.660 -0.170 0.000 0.318 46 W C -0.503 175.835 176.519 -0.302 0.000 1.062 46 W CA -1.305 55.948 57.345 -0.154 0.000 1.210 46 W CB 1.752 31.182 29.460 -0.049 0.000 1.325 46 W HN 1.154 9.344 8.180 0.211 0.116 0.496 47 S N 5.338 120.934 115.700 -0.173 0.000 2.568 47 S HA -0.016 3.972 4.470 -0.803 0.000 0.282 47 S C -1.210 173.313 174.600 -0.129 0.000 1.338 47 S CA -0.264 57.720 58.200 -0.361 0.000 1.045 47 S CB -0.342 62.710 63.200 -0.246 0.000 0.873 47 S HN 0.254 8.519 8.310 -0.074 0.000 0.516 48 P HA 0.084 4.533 4.420 0.049 0.000 0.302 48 P C -1.013 176.320 177.300 0.055 0.000 1.301 48 P CA -0.605 62.514 63.100 0.031 0.000 0.745 48 P CB 0.491 32.255 31.700 0.107 0.000 1.331 49 D N -4.586 115.865 120.400 0.085 0.000 2.363 49 D HA -0.226 4.441 4.640 0.044 0.000 0.226 49 D C -0.217 176.133 176.300 0.084 0.000 1.020 49 D CA 1.735 55.778 54.000 0.070 0.000 0.892 49 D CB -0.226 40.614 40.800 0.066 0.000 0.900 49 D HN 0.058 8.487 8.370 0.098 0.000 0.531 50 H N -0.869 118.221 119.070 0.032 0.000 2.429 50 H HA 0.134 4.711 4.556 0.034 0.000 0.303 50 H C -0.743 174.604 175.328 0.033 0.000 1.201 50 H CA 1.191 57.262 56.048 0.039 0.000 1.776 50 H CB 1.407 31.204 29.762 0.058 0.000 1.505 50 H HN 0.029 8.331 8.280 0.193 0.094 0.631 51 T N -1.577 113.130 114.554 0.256 0.000 2.598 51 T HA 0.142 4.540 4.350 0.080 0.000 0.289 51 T C -1.849 172.909 174.700 0.096 0.000 1.056 51 T CA -0.755 61.439 62.100 0.157 0.000 1.088 51 T CB 2.593 71.597 68.868 0.227 0.000 1.519 51 T HN -0.419 8.007 8.240 0.309 0.000 0.488 52 K N -2.329 118.126 120.400 0.091 0.000 1.501 52 K HA -0.223 4.170 4.320 0.122 0.000 0.829 52 K C -1.229 175.300 176.600 -0.117 0.000 2.218 52 K CA 0.667 57.003 56.287 0.081 0.000 1.473 52 K CB -0.093 32.595 32.500 0.312 0.000 2.755 52 K HN 0.104 8.414 8.250 0.100 0.000 0.179 53 M N -3.944 115.543 119.600 -0.188 0.000 2.465 53 M HA 0.949 5.201 4.480 -0.380 0.000 0.284 53 M C -1.051 175.027 176.300 -0.370 0.000 1.212 53 M CA -1.177 53.946 55.300 -0.295 0.000 0.910 53 M CB 3.189 35.707 32.600 -0.136 0.000 1.725 53 M HN 0.132 8.411 8.290 -0.018 0.000 0.477 54 G N -0.356 108.186 108.800 -0.430 0.000 2.451 54 G HA2 0.215 4.131 3.960 -0.073 0.000 0.303 54 G HA3 0.215 4.133 3.960 -0.341 -0.162 0.303 54 G C -0.056 174.758 174.900 -0.143 0.000 1.166 54 G CA -0.861 44.080 45.100 -0.265 0.000 0.884 54 G HN 0.295 8.323 8.290 -0.436 0.000 0.514 55 K N 0.354 120.737 120.400 -0.029 0.000 2.596 55 K HA 0.052 4.339 4.320 -0.055 0.000 0.211 55 K C 0.398 176.951 176.600 -0.079 0.000 1.046 55 K CA -1.043 55.221 56.287 -0.037 0.000 1.202 55 K CB -1.010 31.503 32.500 0.022 0.000 0.925 55 K HN 0.222 8.510 8.250 0.065 0.000 0.486 56 G N 0.459 109.160 108.800 -0.164 0.000 2.484 56 G HA2 -0.050 3.935 3.960 -0.111 0.000 0.235 56 G HA3 -0.050 3.737 3.960 -0.288 0.000 0.235 56 G C -1.572 173.259 174.900 -0.115 0.000 1.282 56 G CA -0.077 44.919 45.100 -0.173 0.000 0.857 56 G HN -0.233 7.809 8.290 -0.230 0.110 0.571 57 I N 3.232 123.772 120.570 -0.050 0.000 2.569 57 I HA 0.424 4.568 4.170 -0.042 0.000 0.296 57 I C -2.009 174.126 176.117 0.031 0.000 1.028 57 I CA -1.439 59.852 61.300 -0.014 0.000 1.082 57 I CB 3.650 41.658 38.000 0.013 0.000 1.264 57 I HN 0.796 8.989 8.210 -0.029 0.000 0.429 58 T N 8.950 123.520 114.554 0.026 0.000 2.799 58 T HA 0.320 4.847 4.350 0.107 -0.113 0.286 58 T C -0.931 173.830 174.700 0.101 0.000 0.973 58 T CA -0.012 62.129 62.100 0.069 0.000 1.035 58 T CB 0.743 69.627 68.868 0.027 0.000 0.932 58 T HN 0.143 8.378 8.240 -0.008 0.000 0.469 59 L N 6.395 127.721 121.223 0.172 0.000 2.362 59 L HA 0.382 4.943 4.340 0.159 -0.125 0.271 59 L C -1.618 175.403 176.870 0.251 0.000 1.002 59 L CA -1.415 53.557 54.840 0.219 0.000 0.818 59 L CB 3.544 45.812 42.059 0.349 0.000 1.298 59 L HN 1.070 9.305 8.230 0.190 0.109 0.420 60 S N 0.917 116.745 115.700 0.213 0.000 2.645 60 S HA 0.051 4.658 4.470 0.229 0.000 0.266 60 S C 0.327 175.124 174.600 0.328 0.000 1.258 60 S CA -0.646 57.692 58.200 0.230 0.000 0.990 60 S CB 2.510 65.793 63.200 0.139 0.000 0.967 60 S HN 0.607 9.490 8.310 0.165 -0.475 0.556 61 N N 2.773 121.695 118.700 0.370 0.000 2.104 61 N HA -0.281 4.742 4.740 0.472 0.000 0.190 61 N C 1.620 177.248 175.510 0.195 0.000 1.024 61 N CA 3.331 56.618 53.050 0.395 0.000 0.853 61 N CB -0.064 38.653 38.487 0.383 0.000 1.008 61 N HN 0.634 9.191 8.380 0.295 0.000 0.424 62 E N -1.003 119.285 120.200 0.147 0.000 2.058 62 E HA -0.313 4.079 4.350 0.071 0.000 0.194 62 E C 2.270 178.909 176.600 0.066 0.000 0.997 62 E CA 4.059 60.511 56.400 0.086 0.000 0.801 62 E CB -0.648 29.093 29.700 0.067 0.000 0.746 62 E HN 0.204 8.657 8.360 0.154 0.000 0.450 63 E N 0.062 120.317 120.200 0.092 0.000 2.072 63 E HA -0.272 4.093 4.350 0.025 0.000 0.191 63 E C 2.347 178.984 176.600 0.062 0.000 0.985 63 E CA 2.628 59.069 56.400 0.069 0.000 0.801 63 E CB -0.392 29.365 29.700 0.095 0.000 0.750 63 E HN 0.014 8.445 8.360 0.120 0.000 0.452 64 F N 1.142 121.041 119.950 -0.086 0.000 2.102 64 F HA -0.400 4.045 4.527 -0.137 0.000 0.298 64 F C 1.797 177.469 175.800 -0.213 0.000 1.105 64 F CA 3.424 61.301 58.000 -0.204 0.000 1.239 64 F CB 0.383 39.076 39.000 -0.512 0.000 0.991 64 F HN 0.405 8.749 8.300 0.250 0.106 0.474 65 Q N -1.601 118.166 119.800 -0.054 0.000 2.135 65 Q HA -0.357 3.895 4.340 -0.146 0.000 0.204 65 Q C 2.321 178.231 176.000 -0.150 0.000 0.981 65 Q CA 3.083 58.825 55.803 -0.103 0.000 0.856 65 Q CB -0.545 28.182 28.738 -0.020 0.000 0.902 65 Q HN 0.439 8.632 8.270 0.053 0.108 0.425 66 T N 2.584 117.062 114.554 -0.127 0.000 2.652 66 T HA -0.470 3.802 4.350 -0.130 0.000 0.267 66 T C 1.903 176.437 174.700 -0.276 0.000 1.039 66 T CA 4.708 66.715 62.100 -0.155 0.000 1.153 66 T CB -0.203 68.600 68.868 -0.109 0.000 0.863 66 T HN -0.493 7.597 8.240 -0.078 0.103 0.428 67 M N 0.788 120.184 119.600 -0.339 0.000 2.159 67 M HA -0.310 3.713 4.480 -0.762 0.000 0.263 67 M C 1.636 177.550 176.300 -0.644 0.000 1.063 67 M CA 3.912 58.858 55.300 -0.589 0.000 1.110 67 M CB -0.475 31.914 32.600 -0.351 0.000 1.374 67 M HN -0.595 7.538 8.290 -0.261 0.000 0.411 68 V N 1.511 121.191 119.914 -0.389 0.000 2.295 68 V HA -0.614 3.432 4.120 -0.123 0.000 0.246 68 V C 1.852 177.838 176.094 -0.180 0.000 1.049 68 V CA 4.397 66.551 62.300 -0.245 0.000 1.024 68 V CB -0.446 31.211 31.823 -0.277 0.000 0.648 68 V HN -0.436 7.416 8.190 -0.394 0.102 0.447 69 D N -0.651 119.634 120.400 -0.191 0.000 2.117 69 D HA -0.355 4.234 4.640 -0.085 0.000 0.197 69 D C 1.471 177.677 176.300 -0.156 0.000 0.987 69 D CA 3.361 57.283 54.000 -0.131 0.000 0.829 69 D CB 0.031 40.769 40.800 -0.103 0.000 0.961 69 D HN -0.290 7.954 8.370 -0.211 0.000 0.460 70 A N -0.390 122.261 122.820 -0.281 0.000 1.858 70 A HA -0.322 3.889 4.320 -0.182 0.000 0.216 70 A C 2.301 179.762 177.584 -0.206 0.000 1.190 70 A CA 3.134 54.985 52.037 -0.309 0.000 0.617 70 A CB -0.426 18.265 19.000 -0.515 0.000 0.827 70 A HN -0.637 7.304 8.150 -0.349 0.000 0.443 71 F N -3.067 116.830 119.950 -0.089 0.000 2.234 71 F HA -0.270 4.213 4.527 -0.073 0.000 0.299 71 F C 1.721 177.467 175.800 -0.090 0.000 1.087 71 F CA 1.336 59.284 58.000 -0.085 0.000 1.340 71 F CB -0.948 37.996 39.000 -0.095 0.000 1.031 71 F HN -0.031 7.886 8.300 -0.639 0.000 0.500 72 K N -0.211 120.219 120.400 0.049 0.000 2.074 72 K HA -0.392 3.938 4.320 0.016 0.000 0.209 72 K C 1.522 178.055 176.600 -0.110 0.000 1.048 72 K CA 3.250 59.530 56.287 -0.012 0.000 0.926 72 K CB -0.218 32.265 32.500 -0.028 0.000 0.713 72 K HN 0.079 8.133 8.250 0.001 0.197 0.444 73 G N -4.387 104.308 108.800 -0.175 0.000 2.887 73 G HA2 0.160 3.526 3.960 -0.991 0.000 0.211 73 G HA3 0.160 3.902 3.960 -0.365 0.000 0.211 73 G C -0.773 173.912 174.900 -0.358 0.000 1.152 73 G CA 0.078 44.865 45.100 -0.522 0.000 0.769 73 G HN -0.535 7.593 8.290 -0.101 0.101 0.541 74 N N -1.703 116.952 118.700 -0.074 0.000 2.530 74 N HA -0.090 4.678 4.740 0.048 0.000 0.216 74 N C 0.717 176.274 175.510 0.078 0.000 1.031 74 N CA 1.017 54.091 53.050 0.039 0.000 1.063 74 N CB 0.973 39.510 38.487 0.084 0.000 1.346 74 N HN -0.587 7.614 8.380 -0.030 0.161 0.515 75 L N -0.521 120.761 121.223 0.099 0.000 2.056 75 L HA -0.118 4.244 4.340 0.036 0.000 0.207 75 L C 0.167 177.081 176.870 0.073 0.000 1.078 75 L CA 1.425 56.299 54.840 0.057 0.000 0.749 75 L CB 0.800 42.855 42.059 -0.006 0.000 0.901 75 L HN -0.514 7.810 8.230 0.157 0.000 0.433 76 E N -1.590 118.655 120.200 0.075 0.000 1.865 76 E HA -0.106 4.307 4.350 0.105 0.000 0.269 76 E C -0.731 175.950 176.600 0.136 0.000 1.177 76 E CA -0.001 56.457 56.400 0.097 0.000 0.932 76 E CB -0.982 28.764 29.700 0.077 0.000 1.066 76 E HN -0.769 7.629 8.360 0.063 0.000 0.405 77 H N 6.338 125.451 119.070 0.072 0.000 2.581 77 H HA 0.223 4.822 4.556 0.072 0.000 0.275 77 H C -0.084 175.324 175.328 0.133 0.000 1.126 77 H CA -0.505 55.594 56.048 0.086 0.000 1.097 77 H CB 1.071 30.873 29.762 0.066 0.000 1.626 77 H HN 0.048 8.471 8.280 0.238 0.000 0.565 78 H N 0.591 119.715 119.070 0.090 0.000 2.482 78 H HA -0.046 4.543 4.556 0.055 0.000 0.286 78 H C -0.181 175.149 175.328 0.003 0.000 1.017 78 H CA 1.832 57.902 56.048 0.037 0.000 1.322 78 H CB 0.905 30.669 29.762 0.003 0.000 1.426 78 H HN -0.285 8.339 8.280 0.270 -0.182 0.546 79 H N -1.513 117.518 119.070 -0.066 0.000 2.417 79 H HA 0.085 4.527 4.556 -0.190 0.000 0.325 79 H C -0.377 174.895 175.328 -0.093 0.000 1.549 79 H CA -0.709 55.282 56.048 -0.096 0.000 1.476 79 H CB 2.071 31.837 29.762 0.007 0.000 1.732 79 H HN -0.646 7.899 8.280 0.186 -0.153 0.695 80 H N 0.963 120.097 119.070 0.107 0.000 3.109 80 H HA 0.022 4.484 4.556 -0.157 0.000 0.266 80 H C -1.270 173.986 175.328 -0.119 0.000 1.334 80 H CA 0.753 56.749 56.048 -0.087 0.000 1.456 80 H CB -1.119 28.588 29.762 -0.091 0.000 1.587 80 H HN 0.125 8.675 8.280 0.450 0.000 0.500 81 H N 8.023 126.804 119.070 -0.482 0.000 3.239 81 H HA 0.249 4.605 4.556 -0.332 0.000 0.320 81 H C -1.721 173.410 175.328 -0.328 0.000 1.074 81 H CA 0.110 55.934 56.048 -0.374 0.000 1.553 81 H CB 1.166 30.806 29.762 -0.204 0.000 1.752 81 H HN -0.331 7.720 8.280 -0.382 0.000 0.513 82 H N 0.000 118.875 119.070 -0.325 0.000 2.539 82 H HA 0.000 4.583 4.556 0.045 0.000 0.296 82 H CA 0.000 55.987 56.048 -0.101 0.000 1.023 82 H CB 0.000 29.678 29.762 -0.140 0.000 1.292 82 H HN 0.000 7.953 8.280 -0.544 0.000 0.496