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 2ggp_1_B DATA FIRST_RESID 1 DATA SEQUENCE AREVILAVHG MTCSACTNTI NTQLRALKGV TKCDISLVTN ECQVTYDNEV DATA SEQUENCE TADSIKEIIE DCGFDCEILR DS 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 A HA 0.000 4.250 4.320 -0.117 0.000 0.000 1 A C 0.000 177.488 177.584 -0.160 0.000 0.000 1 A CA 0.000 51.973 52.037 -0.106 0.000 0.000 1 A CB 0.000 18.956 19.000 -0.074 0.000 0.000 2 R N 1.232 121.557 120.500 -0.291 0.000 2.716 2 R HA 0.262 4.482 4.340 -0.200 0.000 0.202 2 R C -0.949 175.164 176.300 -0.312 0.000 1.114 2 R CA -0.969 54.939 56.100 -0.320 0.000 1.084 2 R CB 1.046 31.102 30.300 -0.406 0.000 1.282 2 R HN 0.767 8.789 8.270 -0.414 0.000 0.506 3 E N -1.582 118.444 120.200 -0.290 0.000 2.401 3 E HA 0.496 4.942 4.350 -0.065 -0.135 0.283 3 E C -2.314 174.272 176.600 -0.023 0.000 1.053 3 E CA -0.243 56.090 56.400 -0.111 0.000 0.842 3 E CB 3.317 32.981 29.700 -0.061 0.000 1.222 3 E HN -0.008 8.167 8.360 -0.308 0.000 0.429 4 V N -3.280 116.683 119.914 0.081 0.000 3.012 4 V HA 0.700 4.963 4.120 0.052 -0.112 0.307 4 V C -3.081 173.045 176.094 0.053 0.000 1.166 4 V CA -2.355 59.999 62.300 0.090 0.000 0.974 4 V CB 3.769 35.693 31.823 0.168 0.000 1.040 4 V HN 0.865 9.115 8.190 0.099 0.000 0.428 5 I N 2.551 123.135 120.570 0.024 0.000 2.656 5 I HA 1.000 5.378 4.170 -0.006 -0.212 0.292 5 I C -2.558 173.549 176.117 -0.016 0.000 1.144 5 I CA -2.526 58.772 61.300 -0.002 0.000 1.038 5 I CB 3.546 41.540 38.000 -0.010 0.000 1.244 5 I HN 0.726 8.951 8.210 0.024 0.000 0.420 6 L N 2.867 124.066 121.223 -0.041 0.000 2.445 6 L HA 0.800 5.319 4.340 -0.041 -0.203 0.262 6 L C -2.318 174.484 176.870 -0.115 0.000 0.974 6 L CA -1.836 52.970 54.840 -0.057 0.000 0.822 6 L CB 4.065 46.100 42.059 -0.040 0.000 1.339 6 L HN 0.745 8.945 8.230 -0.051 0.000 0.409 7 A N 0.877 123.608 122.820 -0.150 0.000 2.310 7 A HA 0.255 4.581 4.320 -0.289 -0.179 0.300 7 A C -1.590 175.760 177.584 -0.391 0.000 1.269 7 A CA -0.831 51.017 52.037 -0.315 0.000 0.909 7 A CB 0.447 19.219 19.000 -0.380 0.000 1.144 7 A HN 0.765 8.857 8.150 -0.097 0.000 0.540 8 V N 6.290 125.990 119.914 -0.356 0.000 2.180 8 V HA 0.110 4.126 4.120 -0.173 0.000 0.265 8 V C -0.038 175.931 176.094 -0.209 0.000 1.214 8 V CA -1.422 60.704 62.300 -0.290 0.000 1.130 8 V CB -1.322 30.244 31.823 -0.429 0.000 1.266 8 V HN 0.807 8.737 8.190 -0.324 0.066 0.473 9 H N 5.221 124.290 119.070 -0.002 0.000 2.492 9 H HA -0.296 4.263 4.556 0.006 0.000 0.296 9 H C 1.471 176.842 175.328 0.071 0.000 1.095 9 H CA 3.189 59.255 56.048 0.029 0.000 1.281 9 H CB -0.157 29.630 29.762 0.042 0.000 1.374 9 H HN -0.314 7.841 8.280 -0.209 0.000 0.545 10 G N -2.748 106.211 108.800 0.264 0.000 2.650 10 G HA2 -0.162 3.939 3.960 0.234 0.000 0.214 10 G HA3 -0.162 4.126 3.960 0.547 0.000 0.214 10 G C -0.592 174.448 174.900 0.233 0.000 1.136 10 G CA -0.563 44.731 45.100 0.323 0.000 0.789 10 G HN -0.178 8.242 8.290 0.293 0.046 0.536 11 M N 1.017 120.645 119.600 0.048 0.000 2.268 11 M HA -0.225 4.276 4.480 0.035 0.000 0.349 11 M C -0.964 175.350 176.300 0.024 0.000 1.485 11 M CA 1.905 57.197 55.300 -0.013 0.000 1.094 11 M CB -0.596 31.919 32.600 -0.141 0.000 1.843 11 M HN -0.305 7.914 8.290 -0.039 0.048 0.460 12 T N 2.756 117.336 114.554 0.043 0.000 3.550 12 T HA 0.220 4.585 4.350 0.025 0.000 0.261 12 T C 0.053 174.769 174.700 0.028 0.000 0.990 12 T CA 0.403 62.524 62.100 0.036 0.000 1.142 12 T CB 1.427 70.324 68.868 0.050 0.000 1.173 12 T HN 0.218 8.494 8.240 0.061 0.000 0.405 13 C N 2.198 121.520 119.300 0.037 0.000 2.517 13 C HA 0.388 4.861 4.460 0.022 0.000 0.357 13 C C -0.178 174.829 174.990 0.027 0.000 1.485 13 C CA -2.429 56.607 59.018 0.030 0.000 2.148 13 C CB 0.825 28.586 27.740 0.035 0.000 2.019 13 C HN 0.064 8.326 8.230 0.053 0.000 0.576 14 S N 0.327 116.041 115.700 0.023 0.000 2.387 14 S HA -0.086 4.391 4.470 0.013 0.000 0.221 14 S C 2.211 176.828 174.600 0.029 0.000 1.041 14 S CA 1.422 59.634 58.200 0.019 0.000 0.959 14 S CB 0.055 63.262 63.200 0.013 0.000 0.843 14 S HN 0.092 8.415 8.310 0.022 0.000 0.488 15 A N 1.841 124.680 122.820 0.032 0.000 2.121 15 A HA -0.096 4.241 4.320 0.028 0.000 0.218 15 A C 1.287 178.902 177.584 0.051 0.000 1.154 15 A CA 2.062 54.119 52.037 0.034 0.000 0.679 15 A CB -0.973 18.043 19.000 0.027 0.000 0.795 15 A HN 0.118 8.285 8.150 0.028 0.000 0.458 16 C N -4.539 114.806 119.300 0.075 0.000 2.446 16 C HA -0.077 4.445 4.460 0.103 0.000 0.279 16 C C 2.000 177.086 174.990 0.159 0.000 1.366 16 C CA 0.675 59.769 59.018 0.126 0.000 1.763 16 C CB -1.496 26.349 27.740 0.175 0.000 1.929 16 C HN -0.130 8.112 8.230 0.070 0.031 0.509 17 T N 0.305 114.916 114.554 0.095 0.000 2.937 17 T HA -0.185 4.199 4.350 0.056 0.000 0.260 17 T C 1.660 176.384 174.700 0.040 0.000 1.051 17 T CA 3.510 65.640 62.100 0.050 0.000 1.141 17 T CB -0.176 68.689 68.868 -0.005 0.000 0.879 17 T HN -0.020 8.126 8.240 0.069 0.135 0.459 18 N N 1.839 120.562 118.700 0.038 0.000 2.381 18 N HA -0.260 4.490 4.740 0.016 0.000 0.182 18 N C 1.086 176.620 175.510 0.040 0.000 1.025 18 N CA 2.987 56.054 53.050 0.028 0.000 0.888 18 N CB -0.778 37.721 38.487 0.021 0.000 0.965 18 N HN -0.111 8.292 8.380 0.039 0.000 0.438 19 T N 3.543 118.136 114.554 0.065 0.000 2.822 19 T HA -0.322 4.058 4.350 0.051 0.000 0.270 19 T C 1.644 176.397 174.700 0.088 0.000 1.064 19 T CA 4.351 66.497 62.100 0.076 0.000 1.131 19 T CB -0.485 68.440 68.868 0.095 0.000 0.858 19 T HN -0.380 7.890 8.240 0.074 0.015 0.483 20 I N 1.160 121.784 120.570 0.091 0.000 2.130 20 I HA -0.480 3.738 4.170 0.079 0.000 0.234 20 I C 1.143 177.273 176.117 0.021 0.000 1.067 20 I CA 4.041 65.374 61.300 0.055 0.000 1.339 20 I CB -0.279 37.720 38.000 -0.002 0.000 1.073 20 I HN 0.026 8.142 8.210 0.090 0.148 0.405 21 N N -0.561 118.144 118.700 0.009 0.000 2.104 21 N HA -0.374 4.365 4.740 -0.002 0.000 0.190 21 N C 2.287 177.801 175.510 0.007 0.000 1.024 21 N CA 3.404 56.455 53.050 0.003 0.000 0.853 21 N CB -0.069 38.418 38.487 -0.000 0.000 1.008 21 N HN -0.465 7.918 8.380 0.006 0.000 0.424 22 T N 1.450 116.012 114.554 0.013 0.000 2.665 22 T HA -0.370 3.985 4.350 0.009 0.000 0.268 22 T C 1.445 176.150 174.700 0.009 0.000 1.035 22 T CA 4.145 66.252 62.100 0.012 0.000 1.151 22 T CB -0.435 68.443 68.868 0.015 0.000 0.862 22 T HN 0.376 8.627 8.240 0.017 0.000 0.438 23 Q N -0.745 119.063 119.800 0.013 0.000 2.049 23 Q HA -0.140 4.203 4.340 0.005 0.000 0.198 23 Q C 2.959 178.957 176.000 -0.004 0.000 0.971 23 Q CA 2.395 58.203 55.803 0.007 0.000 0.833 23 Q CB 0.266 29.013 28.738 0.015 0.000 0.896 23 Q HN -0.623 7.659 8.270 0.020 0.000 0.434 24 L N 0.082 121.301 121.223 -0.007 0.000 2.017 24 L HA -0.317 4.000 4.340 -0.037 0.000 0.208 24 L C 2.231 179.091 176.870 -0.017 0.000 1.073 24 L CA 3.074 57.901 54.840 -0.023 0.000 0.745 24 L CB -0.290 41.753 42.059 -0.026 0.000 0.894 24 L HN 0.465 8.696 8.230 0.001 0.000 0.432 25 R N -4.335 116.163 120.500 -0.005 0.000 2.339 25 R HA -0.220 4.122 4.340 0.005 0.000 0.199 25 R C 1.022 177.323 176.300 0.001 0.000 1.018 25 R CA 1.648 57.749 56.100 0.002 0.000 1.036 25 R CB -0.379 29.925 30.300 0.006 0.000 0.899 25 R HN -0.032 8.237 8.270 -0.002 0.000 0.473 26 A N -2.020 120.798 122.820 -0.003 0.000 2.123 26 A HA 0.020 4.340 4.320 0.000 0.000 0.214 26 A C 0.297 177.877 177.584 -0.006 0.000 1.152 26 A CA 0.384 52.419 52.037 -0.003 0.000 0.728 26 A CB 0.754 19.753 19.000 -0.002 0.000 0.814 26 A HN -0.585 7.372 8.150 -0.005 0.190 0.464 27 L N -0.803 120.411 121.223 -0.014 0.000 2.331 27 L HA -0.003 4.326 4.340 -0.018 0.000 0.278 27 L C 1.031 177.896 176.870 -0.009 0.000 1.106 27 L CA -0.368 54.459 54.840 -0.021 0.000 0.824 27 L CB 0.265 42.295 42.059 -0.049 0.000 1.142 27 L HN -0.478 7.581 8.230 -0.017 0.161 0.443 28 K N 4.573 124.971 120.400 -0.002 0.000 2.743 28 K HA -0.105 4.222 4.320 0.012 0.000 0.219 28 K C 0.018 176.633 176.600 0.025 0.000 1.003 28 K CA 0.538 56.831 56.287 0.010 0.000 1.156 28 K CB -2.143 30.362 32.500 0.008 0.000 0.932 28 K HN 0.575 8.820 8.250 -0.007 0.000 0.490 29 G N -2.918 105.903 108.800 0.034 0.000 3.430 29 G HA2 0.080 4.085 3.960 0.076 0.000 0.222 29 G HA3 0.080 4.246 3.960 0.104 -0.144 0.222 29 G C -1.588 173.382 174.900 0.116 0.000 1.102 29 G CA 0.248 45.396 45.100 0.080 0.000 0.927 29 G HN -0.082 8.070 8.290 0.016 0.147 0.597 30 V N 2.674 122.630 119.914 0.069 0.000 2.508 30 V HA -0.034 4.191 4.120 0.175 0.000 0.281 30 V C 0.056 176.194 176.094 0.074 0.000 1.041 30 V CA 1.034 63.386 62.300 0.087 0.000 1.016 30 V CB -0.536 31.301 31.823 0.022 0.000 0.984 30 V HN -0.215 7.993 8.190 0.029 0.000 0.478 31 T N 8.237 122.844 114.554 0.089 0.000 3.034 31 T HA 0.153 4.529 4.350 0.043 0.000 0.248 31 T C -0.677 174.047 174.700 0.039 0.000 1.040 31 T CA 1.534 63.667 62.100 0.055 0.000 1.107 31 T CB 1.365 70.263 68.868 0.049 0.000 0.932 31 T HN 0.825 9.036 8.240 0.135 0.110 0.474 32 K N -0.368 120.060 120.400 0.046 0.000 2.610 32 K HA 0.188 4.521 4.320 0.022 0.000 0.278 32 K C -3.006 173.613 176.600 0.031 0.000 0.964 32 K CA 0.106 56.411 56.287 0.030 0.000 0.859 32 K CB 3.857 36.370 32.500 0.021 0.000 1.434 32 K HN -0.161 8.130 8.250 0.069 0.000 0.410 33 C N 4.259 123.568 119.300 0.016 0.000 2.660 33 C HA 0.499 5.079 4.460 0.012 -0.113 0.336 33 C C -1.867 173.120 174.990 -0.006 0.000 1.058 33 C CA -1.173 57.849 59.018 0.006 0.000 1.368 33 C CB 0.027 27.768 27.740 0.002 0.000 1.884 33 C HN 0.553 8.789 8.230 0.011 0.000 0.454 34 D N 7.079 127.474 120.400 -0.010 0.000 2.326 34 D HA 0.429 5.059 4.640 -0.017 0.000 0.251 34 D C -0.929 175.350 176.300 -0.035 0.000 1.023 34 D CA -0.758 53.231 54.000 -0.019 0.000 0.966 34 D CB 2.390 43.181 40.800 -0.015 0.000 1.156 34 D HN 0.481 8.745 8.370 -0.005 0.102 0.494 35 I N -6.616 113.930 120.570 -0.040 0.000 2.918 35 I HA 0.626 4.904 4.170 -0.071 -0.151 0.301 35 I C -1.459 174.628 176.117 -0.050 0.000 1.312 35 I CA -1.544 59.720 61.300 -0.059 0.000 1.007 35 I CB 4.074 42.031 38.000 -0.072 0.000 1.281 35 I HN -0.063 8.128 8.210 -0.032 0.000 0.440 36 S N 2.226 117.890 115.700 -0.060 0.000 2.647 36 S HA 0.393 4.841 4.470 -0.037 0.000 0.300 36 S C -0.491 174.078 174.600 -0.052 0.000 1.129 36 S CA -0.981 57.190 58.200 -0.048 0.000 1.029 36 S CB 2.129 65.302 63.200 -0.044 0.000 1.007 36 S HN 0.523 8.787 8.310 -0.077 0.000 0.484 37 L N 4.279 125.480 121.223 -0.037 0.000 2.446 37 L HA -0.103 4.211 4.340 -0.043 0.000 0.219 37 L C 0.405 177.262 176.870 -0.023 0.000 1.116 37 L CA 1.630 56.451 54.840 -0.032 0.000 0.844 37 L CB 0.129 42.176 42.059 -0.019 0.000 0.970 37 L HN 0.587 8.799 8.230 -0.030 0.000 0.457 38 V N -3.805 116.097 119.914 -0.020 0.000 2.949 38 V HA -0.087 4.030 4.120 -0.005 0.000 0.245 38 V C 1.177 177.262 176.094 -0.015 0.000 1.086 38 V CA 2.357 64.650 62.300 -0.011 0.000 1.097 38 V CB 0.108 31.926 31.823 -0.007 0.000 0.762 38 V HN -0.343 7.833 8.190 -0.022 0.000 0.470 39 T N -5.079 109.458 114.554 -0.027 0.000 3.107 39 T HA -0.108 4.230 4.350 -0.021 0.000 0.249 39 T C 0.135 174.797 174.700 -0.063 0.000 1.096 39 T CA -1.099 60.981 62.100 -0.034 0.000 1.012 39 T CB 0.275 69.124 68.868 -0.032 0.000 0.977 39 T HN -0.515 7.707 8.240 -0.030 0.000 0.527 40 N N -3.041 115.612 118.700 -0.078 0.000 2.678 40 N HA -0.511 4.246 4.740 -0.119 -0.089 0.250 40 N C -1.162 174.249 175.510 -0.165 0.000 1.136 40 N CA 1.464 54.436 53.050 -0.130 0.000 0.757 40 N CB -2.105 36.295 38.487 -0.146 0.000 1.135 40 N HN -0.283 7.996 8.380 -0.059 0.066 0.565 41 E N -1.027 119.100 120.200 -0.121 0.000 2.344 41 E HA -0.061 4.357 4.350 -0.125 -0.143 0.270 41 E C -1.162 175.373 176.600 -0.108 0.000 1.021 41 E CA 0.395 56.730 56.400 -0.108 0.000 0.887 41 E CB 1.120 30.777 29.700 -0.072 0.000 0.997 41 E HN -0.662 7.570 8.360 -0.093 0.073 0.429 42 C N 4.598 123.832 119.300 -0.110 0.000 2.369 42 C HA 0.465 4.997 4.460 -0.088 -0.125 0.322 42 C C -2.166 172.791 174.990 -0.057 0.000 1.258 42 C CA -2.424 56.537 59.018 -0.096 0.000 1.487 42 C CB 2.729 30.387 27.740 -0.137 0.000 2.165 42 C HN 0.660 8.822 8.230 -0.113 0.000 0.483 43 Q N 10.044 129.823 119.800 -0.036 0.000 2.394 43 Q HA 0.531 5.002 4.340 -0.006 -0.135 0.261 43 Q C -1.900 174.104 176.000 0.008 0.000 1.023 43 Q CA -1.273 54.523 55.803 -0.012 0.000 0.720 43 Q CB 2.460 31.188 28.738 -0.016 0.000 1.241 43 Q HN 0.849 8.972 8.270 -0.039 0.123 0.483 44 V N 8.411 128.346 119.914 0.036 0.000 2.547 44 V HA 0.657 4.963 4.120 0.053 -0.154 0.299 44 V C -1.047 175.128 176.094 0.135 0.000 1.040 44 V CA -1.813 60.532 62.300 0.075 0.000 0.913 44 V CB 2.579 34.446 31.823 0.073 0.000 0.992 44 V HN 0.925 9.138 8.190 0.038 0.000 0.449 45 T N 8.018 122.657 114.554 0.142 0.000 2.881 45 T HA 0.419 4.804 4.350 0.060 0.000 0.290 45 T C -1.722 173.095 174.700 0.195 0.000 1.000 45 T CA -0.796 61.369 62.100 0.108 0.000 0.978 45 T CB 1.732 70.625 68.868 0.042 0.000 0.997 45 T HN 0.729 9.038 8.240 0.115 0.000 0.443 46 Y N 2.978 123.274 120.300 -0.006 0.000 2.565 46 Y HA 0.460 5.173 4.550 -0.003 -0.166 0.330 46 Y C -2.100 173.798 175.900 -0.003 0.000 1.150 46 Y CA -1.298 56.799 58.100 -0.004 0.000 1.055 46 Y CB 1.826 40.284 38.460 -0.003 0.000 1.337 46 Y HN -0.261 7.944 8.280 -0.125 0.000 0.457 47 D N 3.816 124.288 120.400 0.120 0.000 2.081 47 D HA -0.247 4.375 4.640 -0.030 0.000 0.194 47 D C -0.408 175.914 176.300 0.036 0.000 0.986 47 D CA 2.780 56.804 54.000 0.039 0.000 0.837 47 D CB 0.905 41.749 40.800 0.073 0.000 0.985 47 D HN 0.360 8.850 8.370 0.201 0.000 0.448 48 N N -5.258 113.567 118.700 0.209 0.000 4.104 48 N HA -0.063 4.790 4.740 0.189 0.000 0.214 48 N C -2.201 173.422 175.510 0.188 0.000 1.270 48 N CA 0.590 53.746 53.050 0.177 0.000 0.894 48 N CB 0.980 39.513 38.487 0.076 0.000 1.495 48 N HN -0.388 8.163 8.380 0.286 0.000 0.506 49 E N -1.405 118.881 120.200 0.144 0.000 3.988 49 E HA -0.144 4.245 4.350 0.064 0.000 0.351 49 E C -1.822 174.805 176.600 0.045 0.000 0.743 49 E CA 0.606 57.051 56.400 0.075 0.000 1.378 49 E CB -0.762 28.966 29.700 0.047 0.000 1.699 49 E HN 0.440 8.891 8.360 0.151 0.000 0.376 50 V N -1.819 118.139 119.914 0.073 0.000 3.098 50 V HA 0.303 4.421 4.120 -0.004 0.000 0.294 50 V C -2.106 174.029 176.094 0.069 0.000 1.351 50 V CA -1.700 60.594 62.300 -0.009 0.000 0.999 50 V CB 2.546 34.264 31.823 -0.175 0.000 1.104 50 V HN -0.707 7.596 8.190 0.188 0.000 0.438 51 T N 2.153 116.730 114.554 0.038 0.000 2.943 51 T HA 0.502 4.942 4.350 0.150 0.000 0.284 51 T C 0.841 175.573 174.700 0.054 0.000 1.015 51 T CA -2.033 60.115 62.100 0.080 0.000 1.042 51 T CB 2.272 71.172 68.868 0.053 0.000 1.055 51 T HN -0.103 8.138 8.240 0.001 0.000 0.500 52 A N 2.732 125.605 122.820 0.090 0.000 1.978 52 A HA -0.351 4.003 4.320 0.057 0.000 0.220 52 A C 1.828 179.431 177.584 0.032 0.000 1.170 52 A CA 3.084 55.159 52.037 0.064 0.000 0.636 52 A CB -0.764 18.281 19.000 0.076 0.000 0.810 52 A HN 0.853 9.071 8.150 0.113 0.000 0.448 53 D N -2.892 117.526 120.400 0.030 0.000 2.117 53 D HA -0.203 4.450 4.640 0.022 0.000 0.197 53 D C 2.243 178.549 176.300 0.010 0.000 0.987 53 D CA 3.207 57.219 54.000 0.021 0.000 0.829 53 D CB -0.079 40.733 40.800 0.021 0.000 0.961 53 D HN 0.227 8.609 8.370 0.038 0.011 0.460 54 S N 0.094 115.795 115.700 0.002 0.000 2.368 54 S HA -0.276 4.191 4.470 -0.006 0.000 0.225 54 S C 2.036 176.622 174.600 -0.023 0.000 1.030 54 S CA 3.950 62.143 58.200 -0.012 0.000 0.999 54 S CB -0.035 63.151 63.200 -0.023 0.000 0.844 54 S HN -0.713 7.516 8.310 0.008 0.086 0.459 55 I N 1.829 122.377 120.570 -0.037 0.000 2.226 55 I HA -0.587 3.547 4.170 -0.060 0.000 0.245 55 I C 1.079 177.192 176.117 -0.007 0.000 1.100 55 I CA 4.212 65.486 61.300 -0.045 0.000 1.374 55 I CB -0.241 37.718 38.000 -0.069 0.000 1.057 55 I HN 0.275 8.465 8.210 -0.035 0.000 0.413 56 K N -0.229 120.177 120.400 0.009 0.000 2.152 56 K HA -0.336 4.003 4.320 0.033 0.000 0.206 56 K C 2.031 178.650 176.600 0.031 0.000 1.048 56 K CA 3.388 59.691 56.287 0.026 0.000 0.933 56 K CB -0.258 32.259 32.500 0.029 0.000 0.721 56 K HN 0.137 8.392 8.250 0.008 0.000 0.447 57 E N -0.975 119.236 120.200 0.019 0.000 2.122 57 E HA -0.191 4.172 4.350 0.023 0.000 0.190 57 E C 2.251 178.862 176.600 0.018 0.000 0.977 57 E CA 2.483 58.893 56.400 0.017 0.000 0.820 57 E CB -0.048 29.657 29.700 0.009 0.000 0.770 57 E HN -0.707 7.508 8.360 0.010 0.151 0.462 58 I N 0.379 120.956 120.570 0.012 0.000 2.142 58 I HA -0.511 3.665 4.170 0.010 0.000 0.240 58 I C 1.808 177.953 176.117 0.047 0.000 1.078 58 I CA 4.517 65.826 61.300 0.015 0.000 1.343 58 I CB 0.144 38.140 38.000 -0.006 0.000 1.046 58 I HN -0.196 8.016 8.210 0.003 0.000 0.405 59 I N -1.378 119.232 120.570 0.067 0.000 2.617 59 I HA -0.262 4.021 4.170 0.189 0.000 0.256 59 I C 2.219 178.452 176.117 0.193 0.000 1.167 59 I CA 0.714 62.101 61.300 0.146 0.000 1.469 59 I CB -1.718 36.342 38.000 0.101 0.000 1.098 59 I HN 0.403 8.638 8.210 0.042 0.000 0.436 60 E N 0.793 121.061 120.200 0.113 0.000 2.152 60 E HA -0.223 4.363 4.350 0.125 -0.160 0.192 60 E C 2.738 179.357 176.600 0.032 0.000 0.983 60 E CA 2.749 59.201 56.400 0.087 0.000 0.818 60 E CB -0.136 29.601 29.700 0.062 0.000 0.758 60 E HN -0.306 8.002 8.360 0.079 0.099 0.467 61 D N 0.098 120.512 120.400 0.023 0.000 2.363 61 D HA -0.088 4.538 4.640 -0.022 0.000 0.220 61 D C 1.016 177.301 176.300 -0.025 0.000 0.994 61 D CA 2.281 56.277 54.000 -0.007 0.000 0.890 61 D CB -0.486 40.312 40.800 -0.003 0.000 0.906 61 D HN 0.221 8.425 8.370 0.034 0.186 0.530 62 C N -1.549 117.751 119.300 0.001 0.000 2.522 62 C HA -0.053 4.377 4.460 -0.050 0.000 0.271 62 C C 0.702 175.485 174.990 -0.346 0.000 1.425 62 C CA 0.652 59.640 59.018 -0.051 0.000 1.751 62 C CB 0.646 28.491 27.740 0.176 0.000 1.775 62 C HN -0.406 7.687 8.230 0.060 0.174 0.557 63 G N -0.593 108.021 108.800 -0.310 0.000 2.130 63 G HA2 -0.329 3.503 3.960 -0.213 0.000 0.216 63 G HA3 -0.329 3.357 3.960 -0.456 0.000 0.216 63 G C -1.039 173.541 174.900 -0.533 0.000 0.999 63 G CA 0.006 44.865 45.100 -0.402 0.000 0.686 63 G HN -0.486 7.531 8.290 -0.134 0.193 0.515 64 F N -0.714 119.245 119.950 0.016 0.000 2.590 64 F HA 0.271 4.819 4.527 0.035 0.000 0.379 64 F C -0.439 175.385 175.800 0.040 0.000 1.154 64 F CA -1.780 56.237 58.000 0.029 0.000 1.136 64 F CB 1.225 40.238 39.000 0.023 0.000 1.601 64 F HN -0.838 7.444 8.300 -0.030 0.000 0.504 65 D N -2.319 118.259 120.400 0.298 0.000 2.556 65 D HA 0.138 4.863 4.640 0.142 0.000 0.237 65 D C -0.683 175.735 176.300 0.196 0.000 1.296 65 D CA -0.627 53.495 54.000 0.203 0.000 0.807 65 D CB 0.285 41.210 40.800 0.208 0.000 1.084 65 D HN 0.260 8.858 8.370 0.381 0.000 0.510 66 C N -0.729 118.671 119.300 0.167 0.000 2.679 66 C HA 0.330 5.055 4.460 0.128 -0.188 0.417 66 C C -0.410 174.637 174.990 0.094 0.000 1.302 66 C CA -1.450 57.633 59.018 0.108 0.000 1.973 66 C CB 1.406 29.168 27.740 0.037 0.000 2.715 66 C HN -0.611 7.733 8.230 0.191 0.000 0.628 67 E N 3.008 123.258 120.200 0.084 0.000 2.199 67 E HA 0.371 4.757 4.350 0.061 0.000 0.269 67 E C -1.577 175.041 176.600 0.030 0.000 0.899 67 E CA -2.065 54.377 56.400 0.070 0.000 0.772 67 E CB 3.144 32.908 29.700 0.108 0.000 1.155 67 E HN 0.019 8.411 8.360 0.053 0.000 0.408 68 I N 4.102 124.689 120.570 0.028 0.000 2.483 68 I HA -0.139 4.036 4.170 0.009 0.000 0.291 68 I C 0.320 176.445 176.117 0.013 0.000 1.112 68 I CA -0.835 60.476 61.300 0.018 0.000 1.350 68 I CB -2.115 35.901 38.000 0.026 0.000 1.419 68 I HN 0.481 8.712 8.210 0.035 0.000 0.523 69 L N 8.954 130.176 121.223 -0.001 0.000 2.044 69 L HA -0.089 4.252 4.340 0.002 0.000 0.205 69 L C -0.362 176.508 176.870 0.001 0.000 1.075 69 L CA 1.707 56.544 54.840 -0.005 0.000 0.747 69 L CB 0.974 43.017 42.059 -0.026 0.000 0.903 69 L HN 0.429 8.556 8.230 -0.010 0.097 0.435 70 R N -3.574 116.927 120.500 0.002 0.000 2.680 70 R HA 0.205 4.549 4.340 0.006 0.000 0.269 70 R C -1.899 174.408 176.300 0.011 0.000 1.026 70 R CA -1.569 54.534 56.100 0.005 0.000 0.889 70 R CB 2.982 33.281 30.300 -0.001 0.000 1.241 70 R HN -0.298 7.972 8.270 0.001 0.000 0.463 71 D N 0.145 120.552 120.400 0.012 0.000 2.519 71 D HA -0.008 4.651 4.640 0.032 0.000 0.238 71 D C -1.294 175.004 176.300 -0.005 0.000 1.192 71 D CA -0.017 53.992 54.000 0.015 0.000 0.835 71 D CB -0.533 40.278 40.800 0.017 0.000 0.975 71 D HN 0.312 8.688 8.370 0.008 0.000 0.490 72 S N 0.000 115.695 115.700 -0.008 0.000 2.498 72 S HA 0.000 4.451 4.470 -0.032 0.000 0.327 72 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 72 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 72 S HN 0.000 8.212 8.310 -0.000 0.098 0.517