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 1xn7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASLIQVRDL LALRGRMEAA QISQTLNTPQ PMINAMLQQL ESMGKAVRIQ DATA SEQUENCE EEPDGCLSGS CKSCPEGKAC LREWWALR 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 4.470 4.480 -0.017 0.000 0.000 1 M C 0.000 176.289 176.300 -0.018 0.000 0.000 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.000 1 M CB 0.000 32.588 32.600 -0.019 0.000 0.000 2 A N 1.195 124.003 122.820 -0.021 0.000 2.378 2 A HA 0.354 4.663 4.320 -0.018 0.000 0.293 2 A C -0.913 176.657 177.584 -0.023 0.000 1.250 2 A CA -0.035 51.990 52.037 -0.021 0.000 0.915 2 A CB 0.698 19.684 19.000 -0.023 0.000 1.402 2 A HN 0.492 8.628 8.150 -0.023 0.000 0.502 3 S N -1.399 114.287 115.700 -0.023 0.000 2.687 3 S HA 0.062 4.517 4.470 -0.024 0.000 0.283 3 S C 0.779 175.362 174.600 -0.029 0.000 1.170 3 S CA -0.710 57.475 58.200 -0.024 0.000 1.008 3 S CB 1.487 64.675 63.200 -0.019 0.000 1.026 3 S HN 0.097 8.394 8.310 -0.021 0.000 0.541 4 L N 0.571 121.776 121.223 -0.031 0.000 2.131 4 L HA -0.110 4.203 4.340 -0.045 0.000 0.206 4 L C 1.256 178.107 176.870 -0.031 0.000 1.087 4 L CA 2.168 56.986 54.840 -0.037 0.000 0.767 4 L CB -0.049 41.986 42.059 -0.039 0.000 0.917 4 L HN 0.359 8.572 8.230 -0.027 0.000 0.441 5 I N -2.265 118.291 120.570 -0.024 0.000 2.399 5 I HA -0.473 3.686 4.170 -0.017 0.000 0.254 5 I C 2.312 178.417 176.117 -0.019 0.000 1.146 5 I CA 2.278 63.567 61.300 -0.018 0.000 1.412 5 I CB -1.890 36.101 38.000 -0.015 0.000 1.076 5 I HN 0.106 8.303 8.210 -0.022 0.000 0.432 6 Q N -0.894 118.893 119.800 -0.023 0.000 2.020 6 Q HA -0.346 3.982 4.340 -0.020 0.000 0.202 6 Q C 2.439 178.423 176.000 -0.027 0.000 0.982 6 Q CA 3.905 59.694 55.803 -0.023 0.000 0.838 6 Q CB -0.362 28.361 28.738 -0.025 0.000 0.899 6 Q HN -0.557 7.564 8.270 -0.024 0.134 0.423 7 V N 0.407 120.300 119.914 -0.034 0.000 2.427 7 V HA -0.435 3.663 4.120 -0.036 0.000 0.248 7 V C 1.872 177.950 176.094 -0.027 0.000 1.051 7 V CA 3.221 65.498 62.300 -0.038 0.000 1.048 7 V CB -0.231 31.556 31.823 -0.060 0.000 0.666 7 V HN -0.630 7.470 8.190 -0.037 0.067 0.456 8 R N -0.811 119.675 120.500 -0.023 0.000 2.066 8 R HA -0.359 3.978 4.340 -0.005 0.000 0.232 8 R C 2.165 178.461 176.300 -0.006 0.000 1.131 8 R CA 3.934 60.027 56.100 -0.011 0.000 0.955 8 R CB -0.398 29.895 30.300 -0.011 0.000 0.851 8 R HN 0.373 8.443 8.270 -0.027 0.183 0.432 9 D N 0.206 120.599 120.400 -0.011 0.000 2.084 9 D HA -0.187 4.449 4.640 -0.006 0.000 0.194 9 D C 2.269 178.562 176.300 -0.012 0.000 0.990 9 D CA 3.130 57.124 54.000 -0.010 0.000 0.826 9 D CB -0.129 40.663 40.800 -0.012 0.000 0.971 9 D HN 0.301 8.523 8.370 -0.015 0.140 0.453 10 L N -0.740 120.472 121.223 -0.017 0.000 2.042 10 L HA -0.306 4.020 4.340 -0.024 0.000 0.210 10 L C 2.600 179.457 176.870 -0.022 0.000 1.076 10 L CA 3.419 58.245 54.840 -0.023 0.000 0.749 10 L CB -0.615 41.427 42.059 -0.029 0.000 0.893 10 L HN 0.468 8.572 8.230 -0.019 0.115 0.432 11 L N -3.204 118.012 121.223 -0.011 0.000 2.127 11 L HA -0.304 4.158 4.340 -0.002 -0.123 0.211 11 L C 1.696 178.570 176.870 0.006 0.000 1.089 11 L CA 2.672 57.515 54.840 0.005 0.000 0.757 11 L CB -0.471 41.605 42.059 0.029 0.000 0.899 11 L HN 0.333 8.368 8.230 -0.010 0.189 0.434 12 A N -1.588 121.234 122.820 0.002 0.000 1.871 12 A HA -0.159 4.168 4.320 0.011 0.000 0.211 12 A C 2.051 179.632 177.584 -0.004 0.000 1.207 12 A CA 2.277 54.317 52.037 0.004 0.000 0.620 12 A CB -0.346 18.657 19.000 0.005 0.000 0.860 12 A HN -0.570 7.429 8.150 -0.001 0.151 0.450 13 L N -2.421 118.796 121.223 -0.010 0.000 1.970 13 L HA -0.341 3.993 4.340 -0.010 0.000 0.212 13 L C 2.220 179.077 176.870 -0.021 0.000 1.071 13 L CA 2.590 57.422 54.840 -0.014 0.000 0.751 13 L CB -0.102 41.947 42.059 -0.016 0.000 0.889 13 L HN 0.659 8.752 8.230 -0.010 0.130 0.432 14 R N -4.091 116.390 120.500 -0.032 0.000 2.313 14 R HA 0.035 4.347 4.340 -0.046 0.000 0.199 14 R C 0.846 177.113 176.300 -0.055 0.000 0.958 14 R CA -1.816 54.253 56.100 -0.050 0.000 1.047 14 R CB -0.898 29.360 30.300 -0.070 0.000 0.955 14 R HN 0.393 8.522 8.270 -0.031 0.122 0.481 15 G N -0.978 107.805 108.800 -0.029 0.000 2.582 15 G HA2 -0.414 3.670 3.960 0.003 0.000 0.288 15 G HA3 -0.414 3.540 3.960 -0.011 0.000 0.288 15 G C -1.807 173.081 174.900 -0.019 0.000 1.247 15 G CA 0.118 45.210 45.100 -0.013 0.000 0.972 15 G HN -0.629 7.497 8.290 -0.019 0.152 0.557 16 R N 0.672 121.170 120.500 -0.004 0.000 2.401 16 R HA 0.039 4.561 4.340 0.053 -0.150 0.299 16 R C -0.642 175.558 176.300 -0.167 0.000 1.064 16 R CA 0.222 56.330 56.100 0.014 0.000 1.000 16 R CB 0.106 30.477 30.300 0.118 0.000 0.973 16 R HN -0.035 8.243 8.270 0.013 0.000 0.438 17 M N 3.674 123.151 119.600 -0.205 0.000 2.605 17 M HA 0.162 3.951 4.480 -1.152 0.000 0.281 17 M C -1.868 174.241 176.300 -0.317 0.000 1.166 17 M CA -1.008 53.967 55.300 -0.542 0.000 0.875 17 M CB 4.512 36.888 32.600 -0.374 0.000 1.732 17 M HN 0.675 8.949 8.290 -0.028 0.000 0.504 18 E N 1.597 121.483 120.200 -0.523 0.000 2.409 18 E HA -0.039 4.485 4.350 0.289 0.000 0.257 18 E C 0.001 176.640 176.600 0.066 0.000 1.150 18 E CA 0.558 56.968 56.400 0.016 0.000 0.942 18 E CB 1.010 30.801 29.700 0.153 0.000 0.979 18 E HN 0.260 8.004 8.360 -1.027 0.000 0.447 19 A N 1.779 124.707 122.820 0.180 0.000 1.930 19 A HA -0.306 4.032 4.320 0.029 0.000 0.217 19 A C 1.320 178.925 177.584 0.034 0.000 1.175 19 A CA 3.555 55.635 52.037 0.071 0.000 0.627 19 A CB -0.747 18.279 19.000 0.043 0.000 0.815 19 A HN 0.759 9.100 8.150 0.318 0.000 0.443 20 A N -2.686 120.171 122.820 0.062 0.000 1.971 20 A HA -0.365 3.976 4.320 0.034 0.000 0.222 20 A C 2.320 179.907 177.584 0.007 0.000 1.182 20 A CA 3.061 55.122 52.037 0.040 0.000 0.649 20 A CB -1.009 18.029 19.000 0.064 0.000 0.818 20 A HN 0.299 8.514 8.150 0.109 0.000 0.458 21 Q N -1.927 117.863 119.800 -0.018 0.000 2.020 21 Q HA -0.245 4.075 4.340 -0.034 0.000 0.198 21 Q C 2.328 178.304 176.000 -0.040 0.000 0.974 21 Q CA 2.950 58.725 55.803 -0.046 0.000 0.829 21 Q CB 0.207 28.884 28.738 -0.101 0.000 0.894 21 Q HN -0.725 7.425 8.270 -0.021 0.108 0.433 22 I N 0.009 120.555 120.570 -0.039 0.000 2.163 22 I HA -0.537 3.609 4.170 -0.040 0.000 0.243 22 I C 2.012 178.111 176.117 -0.030 0.000 1.085 22 I CA 4.223 65.502 61.300 -0.036 0.000 1.347 22 I CB -0.066 37.913 38.000 -0.036 0.000 1.044 22 I HN -0.632 7.500 8.210 -0.038 0.055 0.408 23 S N -0.653 115.033 115.700 -0.024 0.000 2.374 23 S HA -0.536 3.918 4.470 -0.026 0.000 0.227 23 S C 2.040 176.630 174.600 -0.016 0.000 1.037 23 S CA 3.490 61.678 58.200 -0.020 0.000 1.024 23 S CB -0.280 62.912 63.200 -0.012 0.000 0.861 23 S HN 0.643 8.813 8.310 -0.019 0.128 0.456 24 Q N 2.415 122.206 119.800 -0.015 0.000 2.050 24 Q HA -0.270 4.064 4.340 -0.009 0.000 0.202 24 Q C 3.263 179.253 176.000 -0.017 0.000 0.980 24 Q CA 3.384 59.179 55.803 -0.013 0.000 0.840 24 Q CB -0.088 28.642 28.738 -0.012 0.000 0.898 24 Q HN -0.491 7.678 8.270 -0.015 0.092 0.424 25 T N 3.585 118.126 114.554 -0.022 0.000 2.653 25 T HA -0.361 3.976 4.350 -0.021 0.000 0.268 25 T C 1.085 175.774 174.700 -0.019 0.000 1.035 25 T CA 4.377 66.464 62.100 -0.022 0.000 1.154 25 T CB 0.045 68.897 68.868 -0.027 0.000 0.862 25 T HN 0.091 8.237 8.240 -0.025 0.079 0.441 26 L N -6.946 114.265 121.223 -0.020 0.000 2.791 26 L HA 0.337 4.667 4.340 -0.017 0.000 0.239 26 L C -0.676 176.184 176.870 -0.016 0.000 1.203 26 L CA -1.142 53.687 54.840 -0.018 0.000 1.002 26 L CB -1.343 40.703 42.059 -0.021 0.000 1.295 26 L HN -0.728 7.493 8.230 -0.022 -0.004 0.504 27 N N -0.699 117.992 118.700 -0.014 0.000 2.677 27 N HA -0.400 4.387 4.740 -0.009 -0.053 0.249 27 N C -0.464 175.040 175.510 -0.011 0.000 1.073 27 N CA 1.519 54.563 53.050 -0.011 0.000 0.737 27 N CB -0.981 37.500 38.487 -0.009 0.000 0.999 27 N HN 0.435 8.567 8.380 -0.014 0.239 0.543 28 T N -0.350 114.196 114.554 -0.014 0.000 2.849 28 T HA 0.187 4.529 4.350 -0.014 0.000 0.284 28 T C -2.491 172.202 174.700 -0.012 0.000 1.004 28 T CA -1.747 60.344 62.100 -0.015 0.000 1.021 28 T CB 0.993 69.849 68.868 -0.021 0.000 1.013 28 T HN 0.252 8.368 8.240 -0.016 0.114 0.527 29 P HA 0.127 4.545 4.420 -0.004 0.000 0.276 29 P C 0.108 177.404 177.300 -0.008 0.000 1.230 29 P CA -0.912 62.183 63.100 -0.008 0.000 0.776 29 P CB 1.411 33.106 31.700 -0.008 0.000 0.888 30 Q N 1.490 121.290 119.800 -0.000 0.000 2.062 30 Q HA -0.231 4.112 4.340 0.004 0.000 0.209 30 Q C -0.700 175.299 176.000 -0.002 0.000 0.996 30 Q CA 4.438 60.244 55.803 0.005 0.000 0.859 30 Q CB -1.792 26.957 28.738 0.019 0.000 0.920 30 Q HN 0.535 8.807 8.270 0.003 0.000 0.415 31 P HA 0.024 4.441 4.420 -0.005 0.000 0.228 31 P C -1.618 175.671 177.300 -0.018 0.000 1.748 31 P CA 0.827 63.923 63.100 -0.006 0.000 0.909 31 P CB -1.460 30.240 31.700 0.000 0.000 1.882 32 M N -2.182 117.400 119.600 -0.030 0.000 1.904 32 M HA 0.033 4.491 4.480 -0.037 0.000 0.203 32 M C 0.509 176.770 176.300 -0.064 0.000 1.379 32 M CA 1.337 56.613 55.300 -0.040 0.000 0.949 32 M CB 2.248 34.828 32.600 -0.032 0.000 1.612 32 M HN 0.198 8.379 8.290 -0.031 0.090 0.585 33 I N 1.204 121.731 120.570 -0.072 0.000 2.353 33 I HA -0.444 3.659 4.170 -0.112 0.000 0.248 33 I C 1.653 177.662 176.117 -0.180 0.000 1.119 33 I CA 2.371 63.603 61.300 -0.113 0.000 1.417 33 I CB -1.058 36.885 38.000 -0.095 0.000 1.078 33 I HN -0.472 7.705 8.210 -0.054 0.000 0.421 34 N N 0.693 119.308 118.700 -0.142 0.000 2.104 34 N HA -0.394 4.175 4.740 -0.286 0.000 0.190 34 N C 1.914 177.313 175.510 -0.185 0.000 1.024 34 N CA 3.755 56.702 53.050 -0.171 0.000 0.853 34 N CB -0.919 37.541 38.487 -0.045 0.000 1.008 34 N HN -0.624 7.706 8.380 -0.084 0.000 0.424 35 A N 0.247 122.997 122.820 -0.118 0.000 1.883 35 A HA -0.259 4.015 4.320 -0.078 0.000 0.217 35 A C 2.256 179.761 177.584 -0.132 0.000 1.186 35 A CA 3.038 55.017 52.037 -0.097 0.000 0.624 35 A CB -0.742 18.220 19.000 -0.062 0.000 0.822 35 A HN 0.139 8.237 8.150 -0.090 -0.002 0.444 36 M N -2.124 117.386 119.600 -0.151 0.000 2.086 36 M HA -0.417 3.993 4.480 -0.116 0.000 0.261 36 M C 2.319 178.475 176.300 -0.239 0.000 1.067 36 M CA 3.588 58.793 55.300 -0.157 0.000 1.116 36 M CB -0.369 32.148 32.600 -0.138 0.000 1.348 36 M HN -0.757 7.372 8.290 -0.140 0.077 0.407 37 L N -1.076 119.909 121.223 -0.396 0.000 2.081 37 L HA -0.495 3.513 4.340 -0.552 0.000 0.212 37 L C 2.373 178.896 176.870 -0.579 0.000 1.080 37 L CA 3.397 57.813 54.840 -0.706 0.000 0.754 37 L CB -0.931 40.297 42.059 -1.386 0.000 0.893 37 L HN 0.718 8.602 8.230 -0.387 0.113 0.433 38 Q N -0.804 118.773 119.800 -0.372 0.000 2.050 38 Q HA -0.402 3.877 4.340 -0.103 0.000 0.202 38 Q C 2.747 178.697 176.000 -0.083 0.000 0.980 38 Q CA 3.748 59.459 55.803 -0.153 0.000 0.840 38 Q CB -0.193 28.502 28.738 -0.072 0.000 0.898 38 Q HN 0.078 8.058 8.270 -0.334 0.090 0.424 39 Q N 0.366 120.108 119.800 -0.097 0.000 2.020 39 Q HA -0.299 4.021 4.340 -0.033 0.000 0.202 39 Q C 2.609 178.583 176.000 -0.044 0.000 0.982 39 Q CA 3.448 59.217 55.803 -0.057 0.000 0.838 39 Q CB -0.056 28.647 28.738 -0.058 0.000 0.899 39 Q HN -0.550 7.562 8.270 -0.126 0.082 0.423 40 L N -1.356 119.824 121.223 -0.072 0.000 2.012 40 L HA -0.490 3.837 4.340 -0.022 0.000 0.210 40 L C 1.817 178.694 176.870 0.011 0.000 1.073 40 L CA 3.267 58.084 54.840 -0.038 0.000 0.748 40 L CB -0.611 41.411 42.059 -0.062 0.000 0.891 40 L HN 0.416 8.575 8.230 -0.119 0.000 0.431 41 E N 0.152 120.366 120.200 0.022 0.000 2.038 41 E HA -0.457 3.999 4.350 0.176 0.000 0.195 41 E C 2.562 179.216 176.600 0.089 0.000 1.000 41 E CA 3.033 59.512 56.400 0.132 0.000 0.803 41 E CB -0.205 29.649 29.700 0.257 0.000 0.750 41 E HN 0.263 8.475 8.360 -0.060 0.112 0.448 42 S N -0.677 115.056 115.700 0.054 0.000 2.365 42 S HA -0.295 4.206 4.470 0.052 0.000 0.225 42 S C 2.361 176.981 174.600 0.033 0.000 1.039 42 S CA 2.854 61.078 58.200 0.041 0.000 1.033 42 S CB 0.038 63.252 63.200 0.023 0.000 0.887 42 S HN 0.008 8.339 8.310 0.034 0.000 0.447 43 M N -1.803 117.811 119.600 0.024 0.000 2.067 43 M HA -0.224 4.266 4.480 0.017 0.000 0.260 43 M C 1.238 177.555 176.300 0.029 0.000 1.069 43 M CA 2.407 57.719 55.300 0.020 0.000 1.117 43 M CB 1.263 33.870 32.600 0.011 0.000 1.334 43 M HN -0.246 7.987 8.290 0.017 0.066 0.407 44 G N -4.530 104.294 108.800 0.040 0.000 2.468 44 G HA2 -0.246 3.751 3.960 0.063 0.000 0.143 44 G HA3 -0.246 3.737 3.960 0.039 0.000 0.143 44 G C -0.575 174.352 174.900 0.046 0.000 1.065 44 G CA -0.051 45.077 45.100 0.048 0.000 0.776 44 G HN 0.261 8.462 8.290 0.044 0.115 0.486 45 K N -1.611 118.819 120.400 0.050 0.000 2.216 45 K HA 0.082 4.424 4.320 0.037 0.000 0.207 45 K C -0.528 176.112 176.600 0.067 0.000 1.041 45 K CA 0.078 56.391 56.287 0.044 0.000 0.966 45 K CB 1.030 33.545 32.500 0.026 0.000 0.955 45 K HN -0.080 8.202 8.250 0.054 0.000 0.468 46 A N -3.096 119.782 122.820 0.097 0.000 2.242 46 A HA 0.127 4.544 4.320 0.121 -0.024 0.304 46 A C -1.429 176.276 177.584 0.200 0.000 1.100 46 A CA -0.991 51.138 52.037 0.153 0.000 0.860 46 A CB 1.657 20.769 19.000 0.186 0.000 1.168 46 A HN -0.341 7.862 8.150 0.088 0.000 0.503 47 V N -5.973 114.073 119.914 0.220 0.000 3.040 47 V HA 0.469 4.681 4.120 0.154 0.000 0.312 47 V C -2.177 173.973 176.094 0.094 0.000 1.115 47 V CA -3.047 59.343 62.300 0.150 0.000 0.998 47 V CB 3.415 35.284 31.823 0.076 0.000 1.042 47 V HN 0.570 8.776 8.190 0.226 0.119 0.433 48 R N 3.174 123.607 120.500 -0.112 0.000 2.357 48 R HA 0.160 4.120 4.340 -0.790 -0.093 0.296 48 R C -0.889 175.257 176.300 -0.258 0.000 1.052 48 R CA -0.256 55.571 56.100 -0.456 0.000 0.988 48 R CB 1.110 31.083 30.300 -0.545 0.000 1.025 48 R HN 0.277 8.506 8.270 -0.068 0.000 0.469 49 I N 5.873 126.282 120.570 -0.269 0.000 2.603 49 I HA 0.343 4.460 4.170 -0.090 0.000 0.300 49 I C -1.821 174.182 176.117 -0.190 0.000 1.017 49 I CA -1.898 59.337 61.300 -0.108 0.000 1.098 49 I CB 3.807 41.861 38.000 0.090 0.000 1.279 49 I HN 1.032 8.869 8.210 -0.422 0.120 0.437 50 Q N 3.821 123.506 119.800 -0.193 0.000 2.345 50 Q HA 0.177 4.439 4.340 -0.314 -0.110 0.268 50 Q C -1.436 174.324 176.000 -0.400 0.000 1.054 50 Q CA -1.153 54.484 55.803 -0.276 0.000 0.835 50 Q CB 2.891 31.511 28.738 -0.198 0.000 1.339 50 Q HN 0.151 8.339 8.270 -0.136 0.000 0.447 51 E N 2.132 122.020 120.200 -0.520 0.000 2.243 51 E HA 0.153 4.077 4.350 -0.710 0.000 0.260 51 E C -0.510 175.882 176.600 -0.347 0.000 0.985 51 E CA -1.118 54.902 56.400 -0.633 0.000 0.858 51 E CB 1.978 31.145 29.700 -0.887 0.000 1.210 51 E HN 0.330 8.420 8.360 -0.450 0.000 0.411 52 E N 0.923 120.952 120.200 -0.285 0.000 2.565 52 E HA -0.159 4.106 4.350 -0.142 0.000 0.268 52 E C -1.308 175.205 176.600 -0.145 0.000 1.000 52 E CA -0.184 56.116 56.400 -0.167 0.000 0.964 52 E CB -0.205 29.423 29.700 -0.120 0.000 0.955 52 E HN 0.237 8.402 8.360 -0.325 0.000 0.459 53 P HA 0.047 4.408 4.420 -0.097 0.000 0.318 53 P C -1.730 175.528 177.300 -0.070 0.000 1.309 53 P CA -0.398 62.650 63.100 -0.087 0.000 0.736 53 P CB 0.528 32.187 31.700 -0.069 0.000 1.440 54 D N -3.748 116.619 120.400 -0.055 0.000 2.477 54 D HA 0.493 5.107 4.640 -0.043 0.000 0.234 54 D C -0.814 175.466 176.300 -0.034 0.000 1.048 54 D CA -0.761 53.213 54.000 -0.043 0.000 0.959 54 D CB 2.641 43.418 40.800 -0.039 0.000 1.408 54 D HN 0.384 8.722 8.370 -0.053 0.000 0.496 55 G N -1.549 107.235 108.800 -0.027 0.000 2.645 55 G HA2 0.612 4.559 3.960 -0.022 0.000 0.292 55 G HA3 0.612 4.559 3.960 -0.021 0.000 0.292 55 G C -1.958 172.932 174.900 -0.017 0.000 1.415 55 G CA -0.745 44.342 45.100 -0.022 0.000 0.785 55 G HN 0.812 9.087 8.290 -0.026 0.000 0.483 56 C N -1.739 117.553 119.300 -0.015 0.000 3.253 56 C HA 0.675 5.128 4.460 -0.011 0.000 0.342 56 C C -1.709 173.275 174.990 -0.010 0.000 1.306 56 C CA -1.232 57.779 59.018 -0.012 0.000 1.207 56 C CB 1.034 28.767 27.740 -0.011 0.000 1.479 56 C HN 0.423 8.644 8.230 -0.015 0.000 0.469 57 L N 1.391 122.609 121.223 -0.008 0.000 2.334 57 L HA 0.697 5.032 4.340 -0.008 0.000 0.270 57 L C -0.877 175.989 176.870 -0.007 0.000 1.018 57 L CA 0.224 55.059 54.840 -0.007 0.000 0.811 57 L CB 1.360 43.416 42.059 -0.006 0.000 1.271 57 L HN 0.782 9.007 8.230 -0.008 0.000 0.443 58 S N -1.063 114.634 115.700 -0.006 0.000 2.596 58 S HA 0.131 4.598 4.470 -0.005 0.000 0.305 58 S C -0.106 174.491 174.600 -0.005 0.000 1.086 58 S CA -0.374 57.823 58.200 -0.006 0.000 0.909 58 S CB 0.949 64.145 63.200 -0.006 0.000 1.106 58 S HN 0.046 8.352 8.310 -0.006 0.000 0.450 59 G N 2.497 111.295 108.800 -0.004 0.000 2.781 59 G HA2 0.007 3.965 3.960 -0.004 0.000 0.157 59 G HA3 0.007 3.965 3.960 -0.004 0.000 0.157 59 G C -0.164 174.734 174.900 -0.004 0.000 1.823 59 G CA -0.121 44.976 45.100 -0.004 0.000 0.932 59 G HN 0.057 8.345 8.290 -0.004 0.000 0.398 60 S N 1.054 116.752 115.700 -0.004 0.000 2.543 60 S HA 0.096 4.563 4.470 -0.004 0.000 0.299 60 S C -1.268 173.330 174.600 -0.004 0.000 1.125 60 S CA 0.042 58.240 58.200 -0.004 0.000 1.098 60 S CB -0.913 62.285 63.200 -0.003 0.000 1.063 60 S HN 0.144 8.452 8.310 -0.004 0.000 0.493 61 C N 2.679 121.976 119.300 -0.004 0.000 3.224 61 C HA 0.055 4.512 4.460 -0.004 0.000 0.348 61 C C -1.911 173.076 174.990 -0.005 0.000 1.242 61 C CA -0.122 58.894 59.018 -0.004 0.000 1.180 61 C CB 2.307 30.045 27.740 -0.004 0.000 1.458 61 C HN 0.258 8.485 8.230 -0.005 0.000 0.485 62 K N 2.379 122.776 120.400 -0.005 0.000 2.443 62 K HA 0.333 4.649 4.320 -0.006 0.000 0.252 62 K C -1.410 175.187 176.600 -0.006 0.000 0.933 62 K CA -0.080 56.203 56.287 -0.006 0.000 0.792 62 K CB 0.570 33.067 32.500 -0.006 0.000 1.185 62 K HN 0.196 8.443 8.250 -0.005 0.000 0.425 63 S N 3.573 119.269 115.700 -0.006 0.000 2.582 63 S HA 0.147 4.613 4.470 -0.006 0.000 0.296 63 S C -1.466 173.129 174.600 -0.007 0.000 1.118 63 S CA 0.135 58.331 58.200 -0.006 0.000 0.947 63 S CB 0.882 64.079 63.200 -0.005 0.000 1.131 63 S HN 0.339 8.645 8.310 -0.007 0.000 0.453 64 C N 3.942 123.237 119.300 -0.008 0.000 2.595 64 C HA 0.416 4.870 4.460 -0.010 0.000 0.338 64 C C -1.441 173.544 174.990 -0.008 0.000 1.219 64 C CA -2.378 56.635 59.018 -0.009 0.000 1.811 64 C CB 0.916 28.650 27.740 -0.010 0.000 2.313 64 C HN 0.363 8.589 8.230 -0.007 0.000 0.499 65 P HA 0.051 4.466 4.420 -0.007 0.000 0.318 65 P C -1.996 175.299 177.300 -0.008 0.000 1.309 65 P CA 0.071 63.166 63.100 -0.009 0.000 0.736 65 P CB 0.271 31.965 31.700 -0.010 0.000 1.440 66 E N -1.730 118.466 120.200 -0.007 0.000 3.659 66 E HA 0.172 4.518 4.350 -0.006 0.000 0.217 66 E C 0.628 177.224 176.600 -0.007 0.000 1.141 66 E CA -0.542 55.854 56.400 -0.006 0.000 1.340 66 E CB -1.264 28.433 29.700 -0.004 0.000 1.295 66 E HN 0.122 8.478 8.360 -0.007 0.000 0.434 67 G N 3.026 111.821 108.800 -0.009 0.000 5.155 67 G HA2 -0.529 3.424 3.960 -0.013 0.000 0.239 67 G HA3 -0.529 3.426 3.960 -0.009 0.000 0.239 67 G C -0.490 174.403 174.900 -0.012 0.000 1.409 67 G CA 0.001 45.095 45.100 -0.011 0.000 0.927 67 G HN 0.091 8.375 8.290 -0.010 0.000 0.710 68 K N -0.619 119.775 120.400 -0.009 0.000 0.966 68 K HA -0.455 3.862 4.320 -0.005 0.000 0.755 68 K C -0.534 176.060 176.600 -0.010 0.000 2.509 68 K CA 0.316 56.598 56.287 -0.008 0.000 1.659 68 K CB 0.293 32.787 32.500 -0.010 0.000 2.774 68 K HN -0.170 8.034 8.250 -0.006 0.042 0.188 69 A N 0.188 123.003 122.820 -0.008 0.000 2.455 69 A HA -0.083 4.235 4.320 -0.004 0.000 0.244 69 A C -0.313 177.259 177.584 -0.019 0.000 1.099 69 A CA 0.627 52.660 52.037 -0.008 0.000 0.786 69 A CB 0.325 19.324 19.000 -0.001 0.000 1.051 69 A HN 0.055 8.202 8.150 -0.005 0.000 0.508 70 C N -0.353 118.933 119.300 -0.024 0.000 2.362 70 C HA 0.003 4.436 4.460 -0.045 0.000 0.363 70 C C 0.035 174.990 174.990 -0.058 0.000 1.220 70 C CA -0.457 58.535 59.018 -0.044 0.000 2.379 70 C CB 1.370 29.081 27.740 -0.050 0.000 2.351 70 C HN -0.079 8.141 8.230 -0.016 0.000 0.582 71 L N 1.032 122.202 121.223 -0.087 0.000 2.489 71 L HA -0.142 4.140 4.340 -0.097 0.000 0.285 71 L C 0.436 177.226 176.870 -0.132 0.000 1.259 71 L CA 0.637 55.406 54.840 -0.119 0.000 0.828 71 L CB 0.102 42.065 42.059 -0.160 0.000 1.094 71 L HN 0.295 8.470 8.230 -0.091 0.000 0.524 72 R N 0.898 121.307 120.500 -0.151 0.000 2.630 72 R HA -0.261 4.060 4.340 -0.032 0.000 0.286 72 R C -1.001 175.157 176.300 -0.237 0.000 1.391 72 R CA 0.289 56.319 56.100 -0.117 0.000 1.027 72 R CB -1.741 28.528 30.300 -0.052 0.000 1.099 72 R HN 0.351 8.526 8.270 -0.158 0.000 0.525 73 E N 1.985 122.092 120.200 -0.156 0.000 2.415 73 E HA -0.188 4.086 4.350 -0.307 -0.108 0.263 73 E C -0.118 176.431 176.600 -0.085 0.000 0.995 73 E CA 0.372 56.635 56.400 -0.228 0.000 0.915 73 E CB 0.319 29.855 29.700 -0.273 0.000 0.951 73 E HN -0.319 7.979 8.360 -0.095 0.005 0.449 74 W N 1.985 123.128 121.300 -0.262 0.000 2.367 74 W HA 0.258 4.895 4.660 -0.037 0.000 0.369 74 W C -0.720 175.586 176.519 -0.356 0.000 1.276 74 W CA -2.111 55.135 57.345 -0.166 0.000 1.415 74 W CB 1.920 31.346 29.460 -0.057 0.000 1.306 74 W HN 0.870 8.828 8.180 -0.133 0.142 0.669 75 W N -3.794 117.638 121.300 0.220 0.000 2.844 75 W HA 0.527 5.391 4.660 0.111 -0.138 0.340 75 W C -1.607 174.955 176.519 0.072 0.000 1.093 75 W CA -1.028 56.383 57.345 0.110 0.000 1.212 75 W CB 4.335 33.834 29.460 0.065 0.000 1.422 75 W HN -0.096 8.211 8.180 0.395 0.110 0.515 76 A N -3.217 119.786 122.820 0.305 0.000 2.557 76 A HA 0.550 4.958 4.320 0.146 0.000 0.292 76 A C -2.516 175.162 177.584 0.157 0.000 1.139 76 A CA -1.307 50.835 52.037 0.176 0.000 0.665 76 A CB 2.992 22.067 19.000 0.125 0.000 1.285 76 A HN 0.659 9.029 8.150 0.367 0.000 0.433 77 L N -1.723 119.560 121.223 0.099 0.000 2.416 77 L HA 0.514 4.909 4.340 0.091 0.000 0.262 77 L C -0.117 176.795 176.870 0.070 0.000 1.093 77 L CA -0.773 54.114 54.840 0.079 0.000 0.801 77 L CB 1.352 43.441 42.059 0.051 0.000 1.191 77 L HN 0.370 8.647 8.230 0.080 0.000 0.459 78 R N 0.000 120.536 120.500 0.060 0.000 2.786 78 R HA 0.000 4.372 4.340 0.053 0.000 0.208 78 R CA 0.000 56.130 56.100 0.050 0.000 0.921 78 R CB 0.000 30.329 30.300 0.048 0.000 0.687 78 R HN 0.000 8.304 8.270 0.057 0.000 0.535