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 2kiz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQDGEEGTE EDTEEKCTIC LSILEEGEDV RRLPCMHLFH QVCVDQWLIT DATA SEQUENCE NKKCPICRVD IEAQLPSES 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 4.461 4.480 -0.032 0.000 0.000 1 M C 0.000 176.284 176.300 -0.026 0.000 0.000 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.000 1 M CB 0.000 32.587 32.600 -0.022 0.000 0.000 2 K N 2.506 122.891 120.400 -0.025 0.000 4.047 2 K HA 0.163 4.471 4.320 -0.020 0.000 0.172 2 K C -0.129 176.455 176.600 -0.026 0.000 1.146 2 K CA -1.356 54.917 56.287 -0.023 0.000 1.760 2 K CB -0.539 31.949 32.500 -0.019 0.000 2.442 2 K HN -0.270 7.965 8.250 -0.025 0.000 0.539 3 Q N -0.944 118.841 119.800 -0.025 0.000 2.448 3 Q HA -0.248 4.081 4.340 -0.019 0.000 0.336 3 Q C -0.149 175.840 176.000 -0.017 0.000 1.277 3 Q CA 1.860 57.651 55.803 -0.021 0.000 1.033 3 Q CB 0.138 28.863 28.738 -0.022 0.000 1.286 3 Q HN 0.004 8.258 8.270 -0.026 0.000 0.448 4 D N -1.354 119.037 120.400 -0.015 0.000 2.804 4 D HA 0.139 4.771 4.640 -0.012 0.000 0.308 4 D C 0.683 176.977 176.300 -0.011 0.000 1.371 4 D CA -0.473 53.520 54.000 -0.012 0.000 0.823 4 D CB 0.229 41.022 40.800 -0.012 0.000 1.126 4 D HN -0.126 8.235 8.370 -0.015 0.000 0.467 5 G N 1.241 110.034 108.800 -0.011 0.000 4.230 5 G HA2 -0.433 3.521 3.960 -0.010 0.000 0.340 5 G HA3 -0.433 3.521 3.960 -0.009 0.000 0.340 5 G C -0.712 174.181 174.900 -0.011 0.000 1.315 5 G CA 0.353 45.447 45.100 -0.010 0.000 1.033 5 G HN -0.032 8.190 8.290 -0.012 0.061 0.741 6 E N 3.316 123.509 120.200 -0.011 0.000 2.924 6 E HA -0.319 4.024 4.350 -0.011 0.000 0.236 6 E C -1.137 175.454 176.600 -0.014 0.000 1.028 6 E CA 0.730 57.123 56.400 -0.012 0.000 0.952 6 E CB 0.065 29.759 29.700 -0.010 0.000 0.918 6 E HN -0.354 7.982 8.360 -0.010 0.018 0.536 7 E N 5.952 126.142 120.200 -0.016 0.000 3.626 7 E HA 0.210 4.609 4.350 -0.013 -0.058 0.245 7 E C 0.016 176.605 176.600 -0.018 0.000 1.236 7 E CA -1.423 54.968 56.400 -0.015 0.000 1.072 7 E CB -0.238 29.454 29.700 -0.014 0.000 1.309 7 E HN 0.253 8.602 8.360 -0.018 0.000 0.400 8 G N 5.980 114.769 108.800 -0.019 0.000 2.700 8 G HA2 -0.426 3.521 3.960 -0.022 0.000 0.350 8 G HA3 -0.426 3.522 3.960 -0.020 0.000 0.350 8 G C -0.434 174.449 174.900 -0.028 0.000 1.250 8 G CA 2.369 47.456 45.100 -0.022 0.000 0.978 8 G HN 0.356 8.636 8.290 -0.017 0.000 0.551 9 T N -3.409 111.126 114.554 -0.032 0.000 3.252 9 T HA 0.132 4.466 4.350 -0.026 0.000 0.295 9 T C -0.779 173.896 174.700 -0.041 0.000 0.897 9 T CA 0.102 62.184 62.100 -0.030 0.000 0.905 9 T CB 0.378 69.233 68.868 -0.023 0.000 1.202 9 T HN 0.035 8.253 8.240 -0.036 0.000 0.592 10 E N 0.656 120.822 120.200 -0.057 0.000 4.510 10 E HA 0.089 4.396 4.350 -0.072 0.000 0.137 10 E C -1.788 174.749 176.600 -0.105 0.000 1.210 10 E CA -1.206 55.151 56.400 -0.070 0.000 0.746 10 E CB 0.705 30.374 29.700 -0.051 0.000 2.029 10 E HN -0.604 7.722 8.360 -0.056 0.000 0.467 11 E N 0.971 121.115 120.200 -0.094 0.000 2.404 11 E HA -0.252 4.007 4.350 -0.151 0.000 0.261 11 E C -0.465 176.077 176.600 -0.097 0.000 1.074 11 E CA 0.850 57.186 56.400 -0.107 0.000 0.917 11 E CB 0.345 30.001 29.700 -0.074 0.000 0.965 11 E HN 0.171 8.488 8.360 -0.070 0.000 0.433 12 D N 0.304 120.639 120.400 -0.108 0.000 2.697 12 D HA -0.333 4.240 4.640 -0.111 0.000 0.235 12 D C -0.624 175.621 176.300 -0.092 0.000 1.167 12 D CA 1.540 55.483 54.000 -0.096 0.000 0.656 12 D CB -1.171 39.589 40.800 -0.066 0.000 1.025 12 D HN -0.037 8.257 8.370 -0.128 0.000 0.419 13 T N -0.399 114.089 114.554 -0.109 0.000 2.918 13 T HA -0.020 4.290 4.350 -0.067 0.000 0.302 13 T C -1.740 172.898 174.700 -0.103 0.000 1.045 13 T CA 0.127 62.179 62.100 -0.080 0.000 1.114 13 T CB 1.222 70.063 68.868 -0.044 0.000 0.965 13 T HN -0.063 8.086 8.240 -0.151 0.000 0.540 14 E N 5.688 125.827 120.200 -0.101 0.000 2.299 14 E HA 0.336 4.551 4.350 -0.226 0.000 0.260 14 E C -1.735 174.794 176.600 -0.118 0.000 0.944 14 E CA -1.612 54.699 56.400 -0.149 0.000 0.815 14 E CB 2.674 32.294 29.700 -0.132 0.000 1.252 14 E HN 0.312 8.626 8.360 -0.077 0.000 0.418 15 E N -0.278 119.834 120.200 -0.147 0.000 2.350 15 E HA 0.175 4.485 4.350 -0.067 0.000 0.243 15 E C -1.102 175.455 176.600 -0.071 0.000 0.959 15 E CA -1.320 55.028 56.400 -0.088 0.000 0.883 15 E CB 3.119 32.778 29.700 -0.069 0.000 1.820 15 E HN 0.257 8.491 8.360 -0.210 0.000 0.441 16 K N -0.104 120.277 120.400 -0.032 0.000 2.518 16 K HA -0.143 4.159 4.320 -0.030 0.000 0.276 16 K C -0.473 176.161 176.600 0.057 0.000 0.974 16 K CA 0.530 56.812 56.287 -0.009 0.000 0.986 16 K CB -0.245 32.255 32.500 -0.000 0.000 0.901 16 K HN 0.022 8.256 8.250 -0.028 0.000 0.497 17 C N 3.493 122.827 119.300 0.056 0.000 2.642 17 C HA -0.073 4.683 4.460 0.494 0.000 0.420 17 C C 1.274 176.302 174.990 0.064 0.000 1.349 17 C CA 1.393 60.514 59.018 0.171 0.000 1.821 17 C CB 0.485 28.269 27.740 0.072 0.000 2.637 17 C HN 0.200 8.427 8.230 -0.005 0.000 0.605 18 T N 6.905 121.433 114.554 -0.043 0.000 2.978 18 T HA 0.103 4.391 4.350 -0.103 0.000 0.248 18 T C 0.997 175.436 174.700 -0.436 0.000 1.018 18 T CA 2.521 64.505 62.100 -0.192 0.000 1.026 18 T CB 0.155 68.977 68.868 -0.077 0.000 1.032 18 T HN 0.313 8.502 8.240 -0.085 0.000 0.485 19 I N 2.175 122.317 120.570 -0.713 0.000 2.353 19 I HA -0.244 3.473 4.170 -0.756 0.000 0.248 19 I C 0.492 176.431 176.117 -0.298 0.000 1.119 19 I CA 2.959 63.854 61.300 -0.674 0.000 1.417 19 I CB 0.273 37.767 38.000 -0.843 0.000 1.078 19 I HN -0.167 7.513 8.210 -0.883 0.000 0.421 20 C N -2.666 116.531 119.300 -0.172 0.000 2.576 20 C HA 0.122 4.547 4.460 -0.057 0.000 0.267 20 C C -0.635 174.327 174.990 -0.046 0.000 1.364 20 C CA -0.507 58.478 59.018 -0.055 0.000 1.723 20 C CB -1.300 26.477 27.740 0.061 0.000 1.778 20 C HN -0.475 7.648 8.230 -0.178 0.000 0.572 21 L N -0.671 120.503 121.223 -0.081 0.000 4.060 21 L HA -0.426 3.877 4.340 -0.063 0.000 0.467 21 L C -1.019 175.839 176.870 -0.019 0.000 1.157 21 L CA 1.249 56.057 54.840 -0.053 0.000 0.719 21 L CB -2.381 39.650 42.059 -0.047 0.000 1.606 21 L HN -0.402 7.521 8.230 -0.145 0.220 0.822 22 S N -2.099 113.600 115.700 -0.002 0.000 2.565 22 S HA 0.261 4.736 4.470 0.008 0.000 0.269 22 S C -1.518 173.092 174.600 0.016 0.000 1.153 22 S CA -0.718 57.491 58.200 0.016 0.000 0.835 22 S CB 3.011 66.234 63.200 0.038 0.000 1.122 22 S HN -0.386 7.921 8.310 -0.005 0.000 0.462 23 I N -2.226 118.349 120.570 0.008 0.000 2.872 23 I HA -0.178 3.980 4.170 -0.020 0.000 0.291 23 I C -1.088 175.012 176.117 -0.029 0.000 1.216 23 I CA 0.597 61.891 61.300 -0.010 0.000 1.424 23 I CB 0.248 38.243 38.000 -0.008 0.000 1.351 23 I HN -0.041 8.175 8.210 0.011 0.000 0.592 24 L N 3.956 125.120 121.223 -0.098 0.000 2.474 24 L HA -0.064 4.056 4.340 -0.367 0.000 0.259 24 L C 0.105 176.934 176.870 -0.069 0.000 1.232 24 L CA 0.481 55.202 54.840 -0.199 0.000 0.821 24 L CB 0.222 42.142 42.059 -0.231 0.000 1.108 24 L HN 0.031 8.211 8.230 -0.084 0.000 0.495 25 E N -0.905 119.277 120.200 -0.031 0.000 2.390 25 E HA 0.232 4.592 4.350 0.018 0.000 0.277 25 E C -0.835 175.793 176.600 0.046 0.000 0.939 25 E CA -1.144 55.279 56.400 0.039 0.000 0.769 25 E CB 1.743 31.503 29.700 0.101 0.000 1.251 25 E HN 0.341 8.650 8.360 -0.086 0.000 0.450 26 E N 2.712 122.933 120.200 0.035 0.000 2.148 26 E HA -0.017 4.352 4.350 0.033 0.000 0.308 26 E C -0.689 175.939 176.600 0.047 0.000 1.278 26 E CA 0.190 56.610 56.400 0.034 0.000 1.368 26 E CB -1.245 28.466 29.700 0.019 0.000 1.229 26 E HN 0.524 8.900 8.360 0.027 0.000 0.494 27 G N 1.226 110.071 108.800 0.075 0.000 2.789 27 G HA2 0.011 3.999 3.960 0.047 0.000 0.207 27 G HA3 0.011 4.023 3.960 0.087 0.000 0.207 27 G C -0.469 174.465 174.900 0.056 0.000 1.153 27 G CA 0.418 45.559 45.100 0.068 0.000 0.847 27 G HN 0.048 8.341 8.290 0.101 0.057 0.615 28 E N -1.174 119.072 120.200 0.078 0.000 2.437 28 E HA 0.165 4.540 4.350 0.041 0.000 0.253 28 E C -1.908 174.736 176.600 0.073 0.000 0.905 28 E CA -1.221 55.214 56.400 0.060 0.000 0.871 28 E CB 2.485 32.210 29.700 0.042 0.000 1.649 28 E HN -0.222 8.212 8.360 0.124 0.000 0.422 29 D N 1.203 121.640 120.400 0.061 0.000 2.341 29 D HA 0.129 4.800 4.640 0.052 0.000 0.245 29 D C -0.750 175.603 176.300 0.089 0.000 1.106 29 D CA 0.264 54.300 54.000 0.060 0.000 0.905 29 D CB 0.927 41.754 40.800 0.045 0.000 1.202 29 D HN 0.003 8.404 8.370 0.052 0.000 0.426 30 V N -3.538 116.423 119.914 0.078 0.000 3.074 30 V HA 0.217 4.537 4.120 0.138 -0.117 0.314 30 V C -1.631 174.507 176.094 0.072 0.000 1.117 30 V CA -1.677 60.680 62.300 0.094 0.000 1.014 30 V CB 2.893 34.755 31.823 0.066 0.000 1.057 30 V HN -0.122 8.102 8.190 0.056 0.000 0.438 31 R N 0.895 121.448 120.500 0.089 0.000 2.629 31 R HA 0.415 4.788 4.340 0.054 0.000 0.266 31 R C -2.326 174.030 176.300 0.092 0.000 1.051 31 R CA -1.640 54.509 56.100 0.082 0.000 0.895 31 R CB 4.034 34.391 30.300 0.095 0.000 1.246 31 R HN 0.483 8.821 8.270 0.113 0.000 0.459 32 R N 2.812 123.350 120.500 0.063 0.000 2.532 32 R HA 0.440 4.892 4.340 0.057 -0.078 0.295 32 R C -1.279 175.082 176.300 0.101 0.000 0.968 32 R CA -1.368 54.764 56.100 0.053 0.000 0.916 32 R CB 1.480 31.773 30.300 -0.011 0.000 1.124 32 R HN 0.117 8.416 8.270 0.048 0.000 0.463 33 L N 0.668 121.987 121.223 0.159 0.000 2.416 33 L HA 0.365 4.792 4.340 0.145 0.000 0.272 33 L C -0.033 176.891 176.870 0.091 0.000 1.161 33 L CA -2.412 52.524 54.840 0.160 0.000 0.845 33 L CB -1.233 40.971 42.059 0.242 0.000 1.119 33 L HN 0.206 8.542 8.230 0.176 0.000 0.464 34 P HA 0.032 4.459 4.420 0.013 0.000 0.244 34 P C 0.230 177.544 177.300 0.023 0.000 1.211 34 P CA 0.699 63.818 63.100 0.032 0.000 0.760 34 P CB -0.612 31.106 31.700 0.031 0.000 0.961 35 C N -2.336 116.994 119.300 0.050 0.000 2.367 35 C HA -0.246 4.239 4.460 0.042 0.000 0.276 35 C C 0.320 175.274 174.990 -0.059 0.000 1.195 35 C CA 1.864 60.907 59.018 0.041 0.000 1.756 35 C CB -0.072 27.751 27.740 0.138 0.000 2.046 35 C HN -0.056 8.119 8.230 0.086 0.107 0.453 36 M N -7.436 112.087 119.600 -0.128 0.000 1.373 36 M HA -0.122 4.247 4.480 -0.185 0.000 0.177 36 M C -2.375 173.739 176.300 -0.310 0.000 0.856 36 M CA 1.745 56.873 55.300 -0.286 0.000 0.674 36 M CB 1.105 33.397 32.600 -0.514 0.000 1.702 36 M HN -0.194 8.066 8.290 -0.050 0.000 0.668 37 H N 0.926 119.947 119.070 -0.082 0.000 2.652 37 H HA 0.096 4.649 4.556 -0.220 -0.128 0.349 37 H C -0.939 174.199 175.328 -0.317 0.000 1.099 37 H CA 1.062 56.976 56.048 -0.223 0.000 1.417 37 H CB 0.724 30.330 29.762 -0.259 0.000 1.457 37 H HN -0.383 7.704 8.280 -0.322 0.000 0.568 38 L N 0.293 121.317 121.223 -0.332 0.000 2.343 38 L HA -0.021 4.225 4.340 -0.157 0.000 0.275 38 L C -1.783 174.682 176.870 -0.675 0.000 1.056 38 L CA 0.150 54.798 54.840 -0.320 0.000 0.804 38 L CB 1.572 43.514 42.059 -0.194 0.000 1.203 38 L HN -0.273 7.772 8.230 -0.308 0.000 0.440 39 F N 0.066 120.012 119.950 -0.006 0.000 2.824 39 F HA 0.340 4.806 4.527 -0.101 0.000 0.330 39 F C -0.684 175.113 175.800 -0.004 0.000 1.175 39 F CA -1.861 56.115 58.000 -0.039 0.000 0.974 39 F CB 4.238 43.223 39.000 -0.025 0.000 1.430 39 F HN 0.460 8.666 8.300 0.019 0.106 0.507 40 H N 0.145 119.354 119.070 0.231 0.000 2.852 40 H HA -0.058 4.551 4.556 0.090 0.000 0.362 40 H C 0.922 176.320 175.328 0.117 0.000 1.122 40 H CA 2.112 58.230 56.048 0.118 0.000 1.419 40 H CB 0.831 30.635 29.762 0.069 0.000 1.401 40 H HN 0.542 9.065 8.280 0.405 0.000 0.609 41 Q N 3.874 123.805 119.800 0.218 0.000 1.993 41 Q HA -0.350 4.078 4.340 0.145 0.000 0.202 41 Q C 1.458 177.528 176.000 0.117 0.000 0.984 41 Q CA 4.059 59.947 55.803 0.142 0.000 0.837 41 Q CB 0.161 28.959 28.738 0.099 0.000 0.902 41 Q HN -0.100 8.301 8.270 0.218 0.000 0.423 42 V N -0.329 119.632 119.914 0.078 0.000 2.546 42 V HA -0.445 3.698 4.120 0.038 0.000 0.254 42 V C 1.491 177.612 176.094 0.046 0.000 1.076 42 V CA 3.305 65.624 62.300 0.032 0.000 1.087 42 V CB -0.201 31.601 31.823 -0.034 0.000 0.674 42 V HN 0.300 8.535 8.190 0.074 0.000 0.470 43 C N -1.206 118.140 119.300 0.077 0.000 2.486 43 C HA -0.278 4.197 4.460 0.024 0.000 0.279 43 C C 1.762 176.814 174.990 0.104 0.000 1.302 43 C CA 3.074 62.126 59.018 0.056 0.000 1.720 43 C CB -2.245 25.523 27.740 0.047 0.000 2.030 43 C HN -0.088 8.048 8.230 0.132 0.173 0.490 44 V N 0.688 120.697 119.914 0.159 0.000 2.469 44 V HA -0.612 3.656 4.120 0.246 0.000 0.251 44 V C 0.971 177.183 176.094 0.198 0.000 1.064 44 V CA 4.477 66.906 62.300 0.214 0.000 1.066 44 V CB -0.024 31.935 31.823 0.227 0.000 0.667 44 V HN 0.040 8.249 8.190 0.179 0.088 0.461 45 D N -0.255 120.229 120.400 0.140 0.000 2.083 45 D HA -0.314 4.383 4.640 0.095 0.000 0.199 45 D C 1.808 178.173 176.300 0.109 0.000 0.980 45 D CA 3.600 57.662 54.000 0.103 0.000 0.851 45 D CB 0.067 40.909 40.800 0.070 0.000 0.997 45 D HN -0.427 7.893 8.370 0.126 0.126 0.449 46 Q N -0.172 119.691 119.800 0.106 0.000 2.291 46 Q HA -0.330 4.050 4.340 0.066 0.000 0.206 46 Q C 2.594 178.699 176.000 0.175 0.000 0.976 46 Q CA 2.758 58.623 55.803 0.103 0.000 0.875 46 Q CB -0.097 28.688 28.738 0.079 0.000 0.927 46 Q HN -0.551 7.773 8.270 0.089 0.000 0.450 47 W N 1.337 122.611 121.300 -0.043 0.000 2.380 47 W HA -0.239 4.381 4.660 -0.066 0.000 0.317 47 W C 1.702 178.204 176.519 -0.029 0.000 1.196 47 W CA 2.562 59.872 57.345 -0.058 0.000 1.307 47 W CB 0.606 30.005 29.460 -0.102 0.000 1.157 47 W HN 0.285 8.613 8.180 0.307 0.036 0.483 48 L N -2.660 118.600 121.223 0.063 0.000 2.051 48 L HA -0.452 3.940 4.340 -0.120 -0.125 0.214 48 L C 2.205 179.016 176.870 -0.099 0.000 1.076 48 L CA 2.966 57.778 54.840 -0.047 0.000 0.758 48 L CB -0.118 41.967 42.059 0.042 0.000 0.890 48 L HN -0.391 7.969 8.230 0.217 0.000 0.433 49 I N -3.568 116.971 120.570 -0.051 0.000 2.226 49 I HA -0.311 3.829 4.170 -0.050 0.000 0.245 49 I C 1.498 177.547 176.117 -0.114 0.000 1.100 49 I CA 2.412 63.678 61.300 -0.057 0.000 1.374 49 I CB -0.617 37.374 38.000 -0.014 0.000 1.057 49 I HN -0.192 8.016 8.210 0.005 0.006 0.413 50 T N -2.569 111.880 114.554 -0.175 0.000 3.065 50 T HA -0.093 4.156 4.350 -0.167 0.000 0.234 50 T C 0.534 174.970 174.700 -0.440 0.000 1.017 50 T CA 0.505 62.457 62.100 -0.246 0.000 1.292 50 T CB 0.510 69.272 68.868 -0.176 0.000 1.005 50 T HN -0.295 7.737 8.240 -0.163 0.110 0.423 51 N N 1.966 120.129 118.700 -0.895 0.000 2.406 51 N HA -0.013 4.350 4.740 -0.628 0.000 0.251 51 N C -0.401 174.690 175.510 -0.699 0.000 1.069 51 N CA -0.275 52.169 53.050 -1.010 0.000 0.947 51 N CB 0.488 37.800 38.487 -1.958 0.000 1.111 51 N HN -0.238 7.455 8.380 -1.144 0.000 0.497 52 K N 4.431 124.616 120.400 -0.359 0.000 2.665 52 K HA -0.094 4.116 4.320 -0.184 0.000 0.214 52 K C -0.987 175.542 176.600 -0.118 0.000 1.032 52 K CA -0.361 55.808 56.287 -0.196 0.000 1.198 52 K CB -0.662 31.765 32.500 -0.122 0.000 0.941 52 K HN 0.399 8.466 8.250 -0.305 0.000 0.491 53 K N -2.980 117.339 120.400 -0.134 0.000 2.443 53 K HA 0.369 4.831 4.320 0.043 -0.117 0.251 53 K C -1.657 175.055 176.600 0.186 0.000 0.972 53 K CA -2.083 54.215 56.287 0.017 0.000 0.833 53 K CB 3.876 36.381 32.500 0.009 0.000 1.317 53 K HN -0.480 7.659 8.250 -0.303 -0.071 0.441 54 C N 2.894 122.340 119.300 0.243 0.000 2.653 54 C HA 0.141 4.881 4.460 0.467 0.000 0.421 54 C C -0.808 174.414 174.990 0.388 0.000 1.334 54 C CA -0.903 58.331 59.018 0.362 0.000 1.885 54 C CB 0.204 28.118 27.740 0.290 0.000 2.645 54 C HN 0.537 8.754 8.230 0.171 0.116 0.601 55 P HA -0.103 4.606 4.420 0.483 0.000 0.217 55 P C -0.512 176.868 177.300 0.134 0.000 1.151 55 P CA 1.998 65.277 63.100 0.297 0.000 0.828 55 P CB 0.321 31.933 31.700 -0.147 0.000 0.788 56 I N -3.122 117.490 120.570 0.070 0.000 2.185 56 I HA -0.286 3.852 4.170 -0.053 0.000 0.235 56 I C 1.719 177.816 176.117 -0.033 0.000 1.069 56 I CA 1.635 62.883 61.300 -0.087 0.000 1.354 56 I CB 0.423 38.160 38.000 -0.439 0.000 1.093 56 I HN -0.604 7.689 8.210 0.137 0.000 0.411 57 C N -2.897 116.410 119.300 0.011 0.000 2.500 57 C HA 0.093 4.601 4.460 0.081 0.000 0.273 57 C C 0.778 175.831 174.990 0.103 0.000 1.428 57 C CA -0.284 58.797 59.018 0.105 0.000 1.766 57 C CB 0.307 28.189 27.740 0.237 0.000 1.817 57 C HN 0.030 8.259 8.230 -0.000 0.000 0.543 58 R N -3.864 116.706 120.500 0.118 0.000 3.728 58 R HA -0.311 4.252 4.340 0.128 -0.146 0.478 58 R C -1.685 174.668 176.300 0.089 0.000 0.932 58 R CA 1.043 57.205 56.100 0.104 0.000 1.317 58 R CB -2.503 27.840 30.300 0.073 0.000 1.987 58 R HN 0.129 8.357 8.270 0.140 0.126 0.509 59 V N -5.549 114.423 119.914 0.096 0.000 2.881 59 V HA 0.471 4.622 4.120 0.051 0.000 0.316 59 V C -1.245 174.891 176.094 0.069 0.000 1.070 59 V CA -3.331 59.011 62.300 0.070 0.000 0.976 59 V CB 2.967 34.829 31.823 0.065 0.000 1.038 59 V HN -0.763 7.426 8.190 0.118 0.072 0.446 60 D N 2.942 123.367 120.400 0.041 0.000 2.417 60 D HA 0.051 4.894 4.640 0.027 -0.186 0.250 60 D C 0.926 177.254 176.300 0.047 0.000 1.166 60 D CA 1.389 55.408 54.000 0.031 0.000 0.881 60 D CB 0.178 40.984 40.800 0.011 0.000 1.164 60 D HN 0.235 8.623 8.370 0.031 0.000 0.467 61 I N 2.031 122.638 120.570 0.061 0.000 2.236 61 I HA -0.445 3.776 4.170 0.086 0.000 0.249 61 I C 0.301 176.446 176.117 0.047 0.000 1.102 61 I CA 2.656 63.998 61.300 0.071 0.000 1.365 61 I CB 0.247 38.299 38.000 0.086 0.000 1.051 61 I HN 0.329 8.578 8.210 0.064 0.000 0.420 62 E N -4.016 116.204 120.200 0.033 0.000 2.357 62 E HA 0.046 4.410 4.350 0.023 0.000 0.264 62 E C -1.420 175.189 176.600 0.014 0.000 1.164 62 E CA -0.588 55.826 56.400 0.023 0.000 0.893 62 E CB 1.956 31.669 29.700 0.021 0.000 1.619 62 E HN -0.821 7.531 8.360 0.029 0.026 0.464 63 A N -0.833 121.992 122.820 0.010 0.000 1.970 63 A HA -0.017 4.303 4.320 0.001 0.000 0.216 63 A C 0.492 178.079 177.584 0.004 0.000 1.170 63 A CA 1.404 53.443 52.037 0.004 0.000 0.645 63 A CB 0.295 19.296 19.000 0.003 0.000 0.816 63 A HN 0.292 8.449 8.150 0.010 0.000 0.447 64 Q N -1.232 118.572 119.800 0.007 0.000 2.315 64 Q HA -0.188 4.155 4.340 0.005 0.000 0.289 64 Q C -0.418 175.587 176.000 0.009 0.000 1.044 64 Q CA 0.717 56.524 55.803 0.008 0.000 0.920 64 Q CB -0.080 28.664 28.738 0.010 0.000 1.214 64 Q HN -0.267 8.339 8.270 0.009 -0.331 0.392 65 L N -0.814 120.413 121.223 0.006 0.000 1.105 65 L HA -0.029 4.314 4.340 0.006 0.000 0.499 65 L C -1.483 175.390 176.870 0.006 0.000 0.798 65 L CA -0.135 54.708 54.840 0.005 0.000 1.830 65 L CB -1.132 40.927 42.059 0.001 0.000 1.325 65 L HN 0.262 8.494 8.230 0.003 0.000 0.372 66 P HA 0.185 4.610 4.420 0.008 0.000 0.273 66 P C -0.897 176.406 177.300 0.004 0.000 1.324 66 P CA 0.176 63.281 63.100 0.007 0.000 0.728 66 P CB 1.007 32.714 31.700 0.011 0.000 1.614 67 S N -0.599 115.103 115.700 0.003 0.000 5.461 67 S HA -0.005 4.464 4.470 -0.001 0.000 0.132 67 S C -0.926 173.674 174.600 -0.001 0.000 1.056 67 S CA 0.033 58.233 58.200 0.001 0.000 1.361 67 S CB 0.797 63.998 63.200 0.002 0.000 2.077 67 S HN -0.184 8.129 8.310 0.005 0.000 0.692 68 E N -0.237 119.963 120.200 0.001 0.000 2.430 68 E HA 0.269 4.620 4.350 0.003 0.000 0.279 68 E C -1.126 175.476 176.600 0.003 0.000 1.003 68 E CA -0.300 56.102 56.400 0.003 0.000 0.801 68 E CB 0.668 30.373 29.700 0.007 0.000 1.313 68 E HN -0.186 8.174 8.360 -0.001 0.000 0.459 69 S N 0.000 115.703 115.700 0.004 0.000 2.498 69 S HA 0.000 4.473 4.470 0.005 0.000 0.327 69 S CA 0.000 58.203 58.200 0.004 0.000 1.107 69 S CB 0.000 63.201 63.200 0.002 0.000 0.593 69 S HN 0.000 8.313 8.310 0.005 0.000 0.517