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 1vs5_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 4.320 4.320 0.000 0.000 0.191 3 K C 0.000 176.598 176.600 -0.004 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 2.403 122.975 120.570 0.004 0.000 3.744 4 I HA 0.413 4.583 4.170 0.000 0.000 0.240 4 I C 1.850 177.983 176.117 0.027 0.000 1.096 4 I CA 0.159 61.465 61.300 0.011 0.000 1.558 4 I CB -0.402 37.602 38.000 0.006 0.000 1.531 4 I HN 0.719 8.929 8.210 0.000 0.000 0.459 5 R N 0.867 121.395 120.500 0.048 0.000 2.556 5 R HA 0.160 4.500 4.340 0.000 0.000 0.276 5 R C -0.633 175.699 176.300 0.052 0.000 0.931 5 R CA 0.927 57.056 56.100 0.049 0.000 1.061 5 R CB 0.521 30.857 30.300 0.059 0.000 1.432 5 R HN 0.586 8.856 8.270 0.000 0.000 0.547 6 T N 0.266 114.863 114.554 0.071 0.000 1.523 6 T HA -0.185 4.165 4.350 0.000 0.000 0.647 6 T C -0.247 174.488 174.700 0.058 0.000 0.953 6 T CA 0.408 62.551 62.100 0.071 0.000 3.437 6 T CB -1.702 67.192 68.868 0.043 0.000 1.965 6 T HN 0.165 8.405 8.240 0.000 0.000 0.376 7 L N 3.221 124.491 121.223 0.078 0.000 2.281 7 L HA 0.272 4.612 4.340 0.000 0.000 0.285 7 L C 1.773 178.648 176.870 0.009 0.000 1.074 7 L CA -0.608 54.248 54.840 0.027 0.000 0.817 7 L CB 0.697 42.759 42.059 0.006 0.000 1.168 7 L HN 0.682 8.912 8.230 0.000 0.000 0.434 8 Q N 2.339 122.132 119.800 -0.012 0.000 2.387 8 Q HA 0.074 4.414 4.340 0.000 0.000 0.211 8 Q C 1.129 177.110 176.000 -0.032 0.000 0.952 8 Q CA -0.196 55.598 55.803 -0.016 0.000 0.957 8 Q CB 0.115 28.841 28.738 -0.020 0.000 1.002 8 Q HN 0.862 9.132 8.270 0.000 0.000 0.502 9 G N 1.766 110.538 108.800 -0.046 0.000 2.469 9 G HA2 -0.077 3.883 3.960 0.000 0.000 0.229 9 G HA3 -0.077 3.883 3.960 0.000 0.000 0.229 9 G C -0.114 174.753 174.900 -0.055 0.000 1.222 9 G CA -0.326 44.734 45.100 -0.067 0.000 0.861 9 G HN 0.197 8.487 8.290 0.000 0.000 0.538 10 R N 0.631 121.096 120.500 -0.059 0.000 2.459 10 R HA 0.354 4.694 4.340 0.000 0.000 0.281 10 R C -0.130 176.136 176.300 -0.056 0.000 1.050 10 R CA -0.604 55.467 56.100 -0.048 0.000 1.055 10 R CB 1.042 31.316 30.300 -0.043 0.000 1.045 10 R HN 0.256 8.526 8.270 0.000 0.000 0.495 11 V N 6.367 126.253 119.914 -0.045 0.000 2.364 11 V HA -0.018 4.102 4.120 0.000 0.000 0.252 11 V C 1.342 177.405 176.094 -0.053 0.000 1.075 11 V CA 0.250 62.520 62.300 -0.050 0.000 1.033 11 V CB 0.607 32.409 31.823 -0.036 0.000 1.116 11 V HN 0.781 8.971 8.190 0.000 0.000 0.488 12 V N 4.110 123.982 119.914 -0.069 0.000 2.759 12 V HA 0.024 4.144 4.120 0.000 0.000 0.256 12 V C 0.961 177.020 176.094 -0.058 0.000 1.080 12 V CA 1.999 64.260 62.300 -0.065 0.000 1.101 12 V CB 0.643 32.418 31.823 -0.080 0.000 0.698 12 V HN 0.826 9.016 8.190 0.000 0.000 0.477 13 S N -1.089 114.573 115.700 -0.064 0.000 2.587 13 S HA 0.520 4.990 4.470 0.000 0.000 0.269 13 S C -2.045 172.530 174.600 -0.042 0.000 1.154 13 S CA -0.202 57.968 58.200 -0.050 0.000 0.824 13 S CB 1.920 65.087 63.200 -0.056 0.000 1.118 13 S HN 0.459 8.769 8.310 0.000 0.000 0.462 14 D N 1.001 121.385 120.400 -0.026 0.000 2.362 14 D HA 0.406 5.046 4.640 0.000 0.000 0.228 14 D C -0.367 175.929 176.300 -0.008 0.000 1.326 14 D CA -0.173 53.818 54.000 -0.016 0.000 0.927 14 D CB 1.088 41.877 40.800 -0.017 0.000 1.501 14 D HN 0.389 8.759 8.370 0.000 0.000 0.519 15 K N 1.818 122.218 120.400 0.000 0.000 2.567 15 K HA 0.413 4.733 4.320 0.000 0.000 0.199 15 K C 0.803 177.410 176.600 0.013 0.000 1.412 15 K CA 0.372 56.662 56.287 0.005 0.000 1.020 15 K CB 0.290 32.794 32.500 0.006 0.000 1.487 15 K HN 0.358 8.608 8.250 0.000 0.000 0.531 16 M N 1.416 121.030 119.600 0.023 0.000 2.198 16 M HA -0.005 4.475 4.480 0.000 0.000 0.292 16 M C 0.151 176.468 176.300 0.028 0.000 1.150 16 M CA 0.616 55.936 55.300 0.034 0.000 1.168 16 M CB 0.154 32.788 32.600 0.057 0.000 1.388 16 M HN 0.017 8.307 8.290 0.000 0.000 0.447 17 E N 0.617 120.836 120.200 0.033 0.000 2.194 17 E HA 0.106 4.456 4.350 0.000 0.000 0.284 17 E C -0.274 176.345 176.600 0.031 0.000 1.035 17 E CA -0.084 56.331 56.400 0.025 0.000 0.836 17 E CB 0.383 30.099 29.700 0.027 0.000 1.070 17 E HN 0.574 8.934 8.360 0.000 0.000 0.401 18 K N 1.131 121.528 120.400 -0.006 0.000 3.564 18 K HA -0.200 4.120 4.320 0.000 0.000 0.278 18 K C -0.019 176.560 176.600 -0.034 0.000 1.048 18 K CA 1.411 57.658 56.287 -0.066 0.000 1.109 18 K CB -1.270 31.202 32.500 -0.046 0.000 1.405 18 K HN 0.481 8.731 8.250 0.000 0.000 0.452 19 S N 0.442 116.179 115.700 0.063 0.000 2.632 19 S HA 0.704 5.174 4.470 0.000 0.000 0.267 19 S C 0.276 174.914 174.600 0.064 0.000 1.276 19 S CA -0.294 57.975 58.200 0.114 0.000 0.998 19 S CB 0.925 64.208 63.200 0.138 0.000 0.953 19 S HN 0.340 8.650 8.310 0.000 0.000 0.547 20 I N -2.094 118.521 120.570 0.075 0.000 2.947 20 I HA 0.557 4.727 4.170 0.000 0.000 0.301 20 I C -1.643 174.452 176.117 -0.037 0.000 1.453 20 I CA -1.298 60.011 61.300 0.015 0.000 0.984 20 I CB 1.747 39.749 38.000 0.004 0.000 1.333 20 I HN 0.261 8.471 8.210 0.000 0.000 0.475 21 V N 3.003 122.853 119.914 -0.106 0.000 2.555 21 V HA 0.746 4.866 4.120 0.000 0.000 0.302 21 V C -0.305 175.694 176.094 -0.158 0.000 1.038 21 V CA -0.727 61.438 62.300 -0.226 0.000 0.887 21 V CB 1.938 33.602 31.823 -0.265 0.000 0.991 21 V HN 0.549 8.739 8.190 0.000 0.000 0.434 22 V N 2.647 122.452 119.914 -0.181 0.000 2.760 22 V HA 0.836 4.956 4.120 0.000 0.000 0.309 22 V C 0.293 176.292 176.094 -0.158 0.000 1.077 22 V CA -0.354 61.864 62.300 -0.137 0.000 0.910 22 V CB 2.009 33.769 31.823 -0.105 0.000 1.008 22 V HN 1.122 9.312 8.190 0.000 0.000 0.424 23 A N 4.343 127.088 122.820 -0.125 0.000 2.239 23 A HA 0.981 5.301 4.320 0.000 0.000 0.303 23 A C -0.892 176.617 177.584 -0.125 0.000 1.114 23 A CA -0.403 51.561 52.037 -0.121 0.000 0.871 23 A CB 0.764 19.709 19.000 -0.091 0.000 1.201 23 A HN 0.694 8.844 8.150 0.000 0.000 0.506 24 I N -0.474 120.023 120.570 -0.122 0.000 2.680 24 I HA 0.243 4.413 4.170 0.000 0.000 0.291 24 I C -0.526 175.511 176.117 -0.132 0.000 1.244 24 I CA -0.215 61.008 61.300 -0.128 0.000 1.042 24 I CB 2.396 40.308 38.000 -0.147 0.000 1.277 24 I HN 0.864 9.074 8.210 0.000 0.000 0.423 25 E N 6.251 126.355 120.200 -0.159 0.000 2.366 25 E HA 0.642 4.992 4.350 0.000 0.000 0.266 25 E C -0.306 176.115 176.600 -0.300 0.000 1.051 25 E CA -0.684 55.575 56.400 -0.235 0.000 0.884 25 E CB 1.370 30.898 29.700 -0.286 0.000 1.006 25 E HN 0.520 8.880 8.360 0.000 0.000 0.417 26 R N 2.832 123.110 120.500 -0.369 0.000 2.678 26 R HA 0.249 4.589 4.340 0.000 0.000 0.267 26 R C -1.773 174.433 176.300 -0.157 0.000 1.173 26 R CA -0.572 55.356 56.100 -0.286 0.000 1.061 26 R CB 0.526 30.761 30.300 -0.109 0.000 1.262 26 R HN 0.488 8.758 8.270 0.000 0.000 0.427 27 F N 2.528 122.518 119.950 0.065 0.000 2.450 27 F HA 0.747 5.274 4.527 -0.000 0.000 0.328 27 F C 0.114 176.075 175.800 0.269 0.000 1.068 27 F CA -1.033 57.060 58.000 0.155 0.000 1.007 27 F CB 1.967 41.026 39.000 0.098 0.000 1.251 27 F HN 0.148 8.448 8.300 0.000 0.000 0.492 28 V N 2.795 123.056 119.914 0.579 0.000 2.781 28 V HA 0.231 4.351 4.120 0.000 0.000 0.289 28 V C -1.077 175.040 176.094 0.039 0.000 1.275 28 V CA -1.002 61.499 62.300 0.336 0.000 0.936 28 V CB 1.405 33.321 31.823 0.155 0.000 1.074 28 V HN 0.617 8.807 8.190 0.000 0.000 0.444 29 K N 5.129 125.297 120.400 -0.386 0.000 2.430 29 K HA 0.104 4.424 4.320 0.000 0.000 0.280 29 K C 0.264 176.761 176.600 -0.170 0.000 1.063 29 K CA 0.117 56.053 56.287 -0.584 0.000 1.071 29 K CB -0.054 31.971 32.500 -0.792 0.000 0.899 29 K HN 0.878 9.128 8.250 0.000 0.000 0.473 30 H N 6.098 125.090 119.070 -0.131 0.000 3.140 30 H HA -0.070 4.486 4.556 0.000 0.000 0.316 30 H C -1.300 173.977 175.328 -0.084 0.000 0.986 30 H CA -0.716 55.307 56.048 -0.043 0.000 1.397 30 H CB 0.920 30.722 29.762 0.066 0.000 1.377 30 H HN 0.394 8.674 8.280 0.000 0.000 0.585 31 P HA -0.179 4.241 4.420 0.000 0.000 0.216 31 P C 1.481 178.805 177.300 0.041 0.000 1.150 31 P CA 2.126 65.219 63.100 -0.010 0.000 0.843 31 P CB 0.241 31.886 31.700 -0.091 0.000 0.787 32 I N -6.872 113.774 120.570 0.128 0.000 3.971 32 I HA 0.121 4.291 4.170 0.000 0.000 0.303 32 I C 2.251 178.274 176.117 -0.156 0.000 1.233 32 I CA -0.016 61.214 61.300 -0.117 0.000 1.346 32 I CB -0.700 37.108 38.000 -0.318 0.000 1.273 32 I HN -0.264 7.946 8.210 0.000 0.000 0.448 33 Y N 3.044 123.253 120.300 -0.152 0.000 2.519 33 Y HA 0.327 4.877 4.550 -0.000 0.000 0.287 33 Y C 1.539 177.373 175.900 -0.110 0.000 1.128 33 Y CA 0.254 58.197 58.100 -0.262 0.000 1.282 33 Y CB -0.022 38.077 38.460 -0.603 0.000 1.027 33 Y HN 0.376 8.656 8.280 0.000 0.000 0.551 34 G N 2.428 111.288 108.800 0.099 0.000 2.330 34 G HA2 -0.302 3.658 3.960 0.000 0.000 0.239 34 G HA3 -0.302 3.658 3.960 0.000 0.000 0.239 34 G C -0.512 174.362 174.900 -0.042 0.000 0.818 34 G CA 0.539 45.634 45.100 -0.008 0.000 1.189 34 G HN 0.367 8.657 8.290 0.000 0.000 0.337 35 K N 1.861 122.211 120.400 -0.084 0.000 2.578 35 K HA 0.282 4.602 4.320 0.000 0.000 0.263 35 K C -0.466 176.085 176.600 -0.083 0.000 0.973 35 K CA -1.022 55.218 56.287 -0.077 0.000 0.909 35 K CB 0.571 33.087 32.500 0.027 0.000 1.326 35 K HN 0.154 8.404 8.250 0.000 0.000 0.440 36 F N 5.515 125.479 119.950 0.024 0.000 2.504 36 F HA 0.169 4.697 4.527 0.001 0.000 0.365 36 F C 0.584 176.405 175.800 0.035 0.000 1.140 36 F CA 0.010 58.029 58.000 0.032 0.000 1.077 36 F CB 0.050 39.015 39.000 -0.058 0.000 1.106 36 F HN 0.215 8.515 8.300 0.000 0.000 0.578 37 I N 4.356 125.074 120.570 0.246 0.000 2.297 37 I HA 0.139 4.309 4.170 0.000 0.000 0.291 37 I C 0.439 176.735 176.117 0.298 0.000 1.033 37 I CA -0.793 60.635 61.300 0.213 0.000 1.253 37 I CB 0.882 38.979 38.000 0.162 0.000 1.396 37 I HN 0.477 8.687 8.210 0.000 0.000 0.476 38 K N 7.213 127.837 120.400 0.374 0.000 2.485 38 K HA 0.197 4.517 4.320 0.000 0.000 0.277 38 K C -0.547 176.158 176.600 0.175 0.000 0.990 38 K CA 0.136 56.665 56.287 0.404 0.000 0.994 38 K CB 0.597 33.347 32.500 0.416 0.000 0.906 38 K HN 0.585 8.835 8.250 0.000 0.000 0.488 39 R N 2.383 122.935 120.500 0.085 0.000 2.548 39 R HA 0.217 4.557 4.340 0.000 0.000 0.280 39 R C -1.051 175.237 176.300 -0.020 0.000 1.061 39 R CA -0.750 55.370 56.100 0.033 0.000 0.915 39 R CB 2.239 32.559 30.300 0.033 0.000 1.210 39 R HN 0.672 8.942 8.270 0.000 0.000 0.442 40 T N 1.204 115.744 114.554 -0.023 0.000 2.922 40 T HA 0.372 4.722 4.350 0.000 0.000 0.285 40 T C -0.021 174.643 174.700 -0.061 0.000 1.005 40 T CA -0.088 61.982 62.100 -0.050 0.000 1.061 40 T CB 1.280 70.123 68.868 -0.042 0.000 1.007 40 T HN 0.338 8.578 8.240 0.000 0.000 0.502 41 T N 2.957 117.458 114.554 -0.090 0.000 2.892 41 T HA 0.304 4.654 4.350 0.000 0.000 0.311 41 T C -0.094 174.525 174.700 -0.135 0.000 1.033 41 T CA -0.665 61.371 62.100 -0.107 0.000 0.991 41 T CB 0.723 69.511 68.868 -0.134 0.000 0.981 41 T HN 0.369 8.609 8.240 0.000 0.000 0.457 42 K N 3.694 124.027 120.400 -0.112 0.000 2.171 42 K HA 0.315 4.635 4.320 0.000 0.000 0.274 42 K C -0.724 175.780 176.600 -0.160 0.000 1.110 42 K CA -0.460 55.744 56.287 -0.139 0.000 0.952 42 K CB 0.071 32.510 32.500 -0.101 0.000 1.309 42 K HN 0.291 8.541 8.250 0.000 0.000 0.414 43 L N 3.121 124.203 121.223 -0.234 0.000 2.331 43 L HA 0.313 4.653 4.340 0.000 0.000 0.275 43 L C -0.657 176.077 176.870 -0.228 0.000 1.022 43 L CA -0.545 54.139 54.840 -0.261 0.000 0.812 43 L CB 1.231 42.960 42.059 -0.549 0.000 1.257 43 L HN 0.503 8.733 8.230 0.000 0.000 0.435 44 H N 1.939 120.923 119.070 -0.142 0.000 2.502 44 H HA 0.605 5.161 4.556 0.000 0.000 0.327 44 H C -0.207 175.156 175.328 0.057 0.000 1.099 44 H CA -0.457 55.577 56.048 -0.023 0.000 1.323 44 H CB 1.137 30.915 29.762 0.025 0.000 1.450 44 H HN 0.349 8.629 8.280 0.000 0.000 0.502 45 V N 1.508 121.521 119.914 0.165 0.000 3.345 45 V HA 0.387 4.507 4.120 0.000 0.000 0.308 45 V C -0.512 175.734 176.094 0.255 0.000 1.168 45 V CA -0.812 61.613 62.300 0.208 0.000 1.024 45 V CB 1.644 33.538 31.823 0.117 0.000 1.211 45 V HN 0.839 9.029 8.190 0.000 0.000 0.461 46 H N 1.004 120.142 119.070 0.113 0.000 2.947 46 H HA 0.615 5.171 4.556 0.000 0.000 0.354 46 H C -1.949 173.414 175.328 0.058 0.000 1.085 46 H CA -0.550 55.547 56.048 0.082 0.000 1.253 46 H CB 1.595 31.406 29.762 0.082 0.000 1.757 46 H HN 0.897 9.177 8.280 0.000 0.000 0.523 47 D N 3.813 123.893 120.400 -0.533 0.000 2.726 47 D HA 0.053 4.693 4.640 0.000 0.000 0.203 47 D C -0.332 175.755 176.300 -0.354 0.000 1.297 47 D CA -0.513 53.269 54.000 -0.363 0.000 0.863 47 D CB 1.062 41.782 40.800 -0.133 0.000 1.669 47 D HN 0.709 9.079 8.370 0.000 0.000 0.561 48 E N 1.544 121.575 120.200 -0.282 0.000 2.076 48 E HA -0.085 4.265 4.350 0.000 0.000 0.190 48 E C 0.886 177.436 176.600 -0.083 0.000 0.979 48 E CA 0.838 57.147 56.400 -0.152 0.000 0.807 48 E CB -0.011 29.644 29.700 -0.076 0.000 0.761 48 E HN 0.412 8.772 8.360 0.000 0.000 0.454 49 N N 1.075 119.734 118.700 -0.069 0.000 2.443 49 N HA -0.129 4.611 4.740 0.000 0.000 0.184 49 N C -0.094 175.392 175.510 -0.039 0.000 1.037 49 N CA 0.676 53.701 53.050 -0.042 0.000 0.896 49 N CB -0.141 38.327 38.487 -0.032 0.000 0.959 49 N HN 0.103 8.483 8.380 0.000 0.000 0.442 50 N N -0.215 118.454 118.700 -0.052 0.000 2.713 50 N HA -0.227 4.513 4.740 0.000 0.000 0.251 50 N C -0.305 175.188 175.510 -0.028 0.000 1.117 50 N CA 1.214 54.241 53.050 -0.039 0.000 0.770 50 N CB -1.504 36.966 38.487 -0.029 0.000 1.137 50 N HN 0.712 9.092 8.380 0.000 0.000 0.566 51 E N -0.971 119.212 120.200 -0.027 0.000 2.461 51 E HA 0.043 4.393 4.350 0.000 0.000 0.196 51 E C -0.055 176.535 176.600 -0.017 0.000 1.129 51 E CA 0.311 56.699 56.400 -0.019 0.000 0.902 51 E CB -0.601 29.089 29.700 -0.017 0.000 0.963 51 E HN 0.530 8.890 8.360 0.000 0.000 0.503 52 C N 0.911 120.199 119.300 -0.020 0.000 2.464 52 C HA 0.717 5.177 4.460 0.000 0.000 0.370 52 C C 0.858 175.839 174.990 -0.015 0.000 1.267 52 C CA -0.819 58.189 59.018 -0.017 0.000 1.781 52 C CB -0.135 27.594 27.740 -0.018 0.000 2.431 52 C HN 0.342 8.572 8.230 0.000 0.000 0.556 53 G N 4.133 112.925 108.800 -0.013 0.000 2.370 53 G HA2 0.511 4.471 3.960 0.000 0.000 0.317 53 G HA3 0.511 4.471 3.960 0.000 0.000 0.317 53 G C -0.339 174.552 174.900 -0.015 0.000 1.162 53 G CA -0.638 44.454 45.100 -0.013 0.000 0.922 53 G HN 1.066 9.356 8.290 0.000 0.000 0.454 54 I N 1.955 122.515 120.570 -0.016 0.000 2.775 54 I HA 0.328 4.498 4.170 0.000 0.000 0.290 54 I C 1.265 177.372 176.117 -0.016 0.000 1.203 54 I CA 1.752 63.041 61.300 -0.019 0.000 1.433 54 I CB 0.713 38.701 38.000 -0.019 0.000 1.354 54 I HN 0.976 9.186 8.210 0.000 0.000 0.579 55 G N 4.319 113.108 108.800 -0.018 0.000 2.141 55 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 55 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 55 G C -0.170 174.722 174.900 -0.014 0.000 0.984 55 G CA 0.219 45.309 45.100 -0.015 0.000 0.660 55 G HN 0.692 8.982 8.290 0.000 0.000 0.525 56 D N -1.014 119.377 120.400 -0.015 0.000 2.424 56 D HA 0.699 5.339 4.640 0.000 0.000 0.239 56 D C 0.403 176.694 176.300 -0.014 0.000 1.246 56 D CA -0.169 53.824 54.000 -0.012 0.000 1.129 56 D CB 0.488 41.281 40.800 -0.011 0.000 1.199 56 D HN 0.391 8.761 8.370 0.000 0.000 0.584 57 V N 1.224 121.131 119.914 -0.012 0.000 2.663 57 V HA 0.254 4.374 4.120 0.000 0.000 0.286 57 V C -0.255 175.835 176.094 -0.006 0.000 1.085 57 V CA -0.725 61.568 62.300 -0.012 0.000 0.916 57 V CB 1.577 33.394 31.823 -0.010 0.000 1.039 57 V HN 0.404 8.594 8.190 0.000 0.000 0.453 58 V N 1.281 121.192 119.914 -0.006 0.000 3.234 58 V HA 0.781 4.901 4.120 0.000 0.000 0.317 58 V C -0.279 175.826 176.094 0.018 0.000 1.081 58 V CA -0.536 61.768 62.300 0.007 0.000 1.037 58 V CB 2.124 33.952 31.823 0.008 0.000 1.148 58 V HN 0.708 8.898 8.190 0.000 0.000 0.453 59 E N 2.475 122.697 120.200 0.037 0.000 2.235 59 E HA 0.446 4.796 4.350 0.000 0.000 0.252 59 E C -0.922 175.738 176.600 0.100 0.000 0.886 59 E CA -0.379 56.055 56.400 0.056 0.000 0.767 59 E CB 1.731 31.458 29.700 0.044 0.000 1.205 59 E HN 0.706 9.066 8.360 0.000 0.000 0.421 60 I N 0.447 121.108 120.570 0.152 0.000 2.783 60 I HA 0.605 4.775 4.170 0.000 0.000 0.312 60 I C 0.295 176.623 176.117 0.351 0.000 0.988 60 I CA -1.052 60.425 61.300 0.295 0.000 1.182 60 I CB 1.007 39.231 38.000 0.374 0.000 1.368 60 I HN 0.404 8.614 8.210 0.000 0.000 0.511 61 R N 1.126 121.826 120.500 0.334 0.000 2.594 61 R HA 0.505 4.845 4.340 0.000 0.000 0.265 61 R C -1.408 174.517 176.300 -0.626 0.000 1.070 61 R CA -0.803 55.278 56.100 -0.031 0.000 0.909 61 R CB 1.268 31.545 30.300 -0.038 0.000 1.243 61 R HN 0.530 8.800 8.270 0.000 0.000 0.455 62 E N 1.679 121.268 120.200 -1.019 0.000 2.415 62 E HA 0.168 4.518 4.350 0.000 0.000 0.263 62 E C 0.137 176.357 176.600 -0.634 0.000 0.995 62 E CA 0.435 56.093 56.400 -1.235 0.000 0.915 62 E CB 0.503 29.763 29.700 -0.733 0.000 0.951 62 E HN 0.735 9.095 8.360 0.000 0.000 0.449 63 C N 1.376 120.334 119.300 -0.571 0.000 3.311 63 C HA 0.622 5.082 4.460 0.000 0.000 0.366 63 C C -0.209 174.651 174.990 -0.218 0.000 1.694 63 C CA -1.267 57.575 59.018 -0.293 0.000 1.244 63 C CB 1.083 28.703 27.740 -0.200 0.000 2.038 63 C HN 0.861 9.091 8.230 0.000 0.000 0.436 64 R N 1.889 122.305 120.500 -0.141 0.000 2.590 64 R HA 0.332 4.672 4.340 0.000 0.000 0.274 64 R C -2.078 174.165 176.300 -0.095 0.000 1.061 64 R CA -0.654 55.383 56.100 -0.104 0.000 1.081 64 R CB 0.561 30.813 30.300 -0.080 0.000 0.984 64 R HN 0.663 8.933 8.270 0.000 0.000 0.448 65 P HA -0.068 4.352 4.420 0.000 0.000 0.259 65 P C 0.002 177.263 177.300 -0.065 0.000 1.211 65 P CA 0.540 63.610 63.100 -0.050 0.000 0.810 65 P CB 0.380 32.059 31.700 -0.034 0.000 0.815 66 L N 1.871 123.044 121.223 -0.083 0.000 2.115 66 L HA 0.040 4.380 4.340 0.000 0.000 0.200 66 L C 1.327 178.141 176.870 -0.093 0.000 1.094 66 L CA 0.951 55.711 54.840 -0.134 0.000 0.769 66 L CB -0.772 41.124 42.059 -0.272 0.000 0.931 66 L HN 0.243 8.473 8.230 0.000 0.000 0.455 67 S N -0.602 115.058 115.700 -0.066 0.000 2.681 67 S HA 0.224 4.694 4.470 0.000 0.000 0.299 67 S C -0.241 174.337 174.600 -0.036 0.000 1.113 67 S CA -0.715 57.463 58.200 -0.038 0.000 1.013 67 S CB 1.790 64.984 63.200 -0.010 0.000 1.076 67 S HN 0.094 8.404 8.310 0.000 0.000 0.534 68 K N 1.304 121.680 120.400 -0.039 0.000 2.315 68 K HA 0.086 4.406 4.320 0.000 0.000 0.281 68 K C -0.174 176.377 176.600 -0.082 0.000 1.086 68 K CA 0.823 57.082 56.287 -0.046 0.000 1.042 68 K CB -0.886 31.591 32.500 -0.039 0.000 0.949 68 K HN 0.805 9.055 8.250 0.000 0.000 0.450 69 T N 1.064 115.576 114.554 -0.070 0.000 9.357 69 T HA -0.196 4.154 4.350 0.000 0.000 0.329 69 T C 0.053 174.701 174.700 -0.086 0.000 1.977 69 T CA 1.195 63.230 62.100 -0.107 0.000 3.278 69 T CB -0.821 67.909 68.868 -0.231 0.000 1.837 69 T HN 0.712 8.952 8.240 0.000 0.000 0.682 70 K N 2.496 122.846 120.400 -0.085 0.000 2.183 70 K HA 0.472 4.792 4.320 0.000 0.000 0.272 70 K C -0.381 176.293 176.600 0.123 0.000 1.113 70 K CA 0.078 56.400 56.287 0.058 0.000 0.949 70 K CB 0.134 32.678 32.500 0.074 0.000 1.365 70 K HN 0.216 8.466 8.250 0.000 0.000 0.420 71 S N 4.119 119.973 115.700 0.257 0.000 2.661 71 S HA 0.204 4.674 4.470 0.000 0.000 0.245 71 S C -1.472 173.221 174.600 0.155 0.000 1.117 71 S CA -0.717 57.579 58.200 0.160 0.000 1.091 71 S CB -0.040 63.210 63.200 0.082 0.000 0.887 71 S HN 0.512 8.822 8.310 0.000 0.000 0.491 72 W N 1.508 122.831 121.300 0.039 0.000 2.915 72 W HA 0.557 5.217 4.660 -0.001 0.000 0.337 72 W C -0.060 176.512 176.519 0.088 0.000 1.102 72 W CA -0.706 56.670 57.345 0.052 0.000 1.224 72 W CB 1.140 30.633 29.460 0.056 0.000 1.416 72 W HN 0.031 8.211 8.180 0.000 0.000 0.503 73 T N 1.217 115.922 114.554 0.252 0.000 2.863 73 T HA 0.603 4.953 4.350 0.000 0.000 0.285 73 T C -1.112 173.693 174.700 0.174 0.000 1.009 73 T CA -0.885 61.347 62.100 0.219 0.000 0.989 73 T CB 1.446 70.415 68.868 0.168 0.000 1.004 73 T HN 0.505 8.745 8.240 0.000 0.000 0.455 74 L N 5.578 126.882 121.223 0.136 0.000 2.331 74 L HA 0.441 4.781 4.340 0.000 0.000 0.278 74 L C 1.009 177.916 176.870 0.062 0.000 1.106 74 L CA -0.153 54.742 54.840 0.093 0.000 0.824 74 L CB 1.100 43.194 42.059 0.059 0.000 1.142 74 L HN 0.864 9.094 8.230 0.000 0.000 0.443 75 V N 3.493 123.439 119.914 0.055 0.000 2.484 75 V HA 0.302 4.422 4.120 0.000 0.000 0.236 75 V C 0.628 176.736 176.094 0.024 0.000 1.062 75 V CA 0.394 62.715 62.300 0.036 0.000 1.081 75 V CB -0.498 31.345 31.823 0.033 0.000 0.751 75 V HN 0.939 9.129 8.190 0.000 0.000 0.484 76 R N -0.009 120.505 120.500 0.024 0.000 2.795 76 R HA 0.768 5.108 4.340 0.000 0.000 0.275 76 R C -1.553 174.755 176.300 0.014 0.000 0.981 76 R CA -0.534 55.575 56.100 0.015 0.000 0.917 76 R CB 1.760 32.068 30.300 0.012 0.000 1.202 76 R HN 0.089 8.359 8.270 0.000 0.000 0.469 77 V N 3.249 123.168 119.914 0.008 0.000 2.547 77 V HA 0.369 4.489 4.120 0.000 0.000 0.299 77 V C 0.577 176.672 176.094 0.002 0.000 1.040 77 V CA -0.569 61.733 62.300 0.004 0.000 0.913 77 V CB 1.496 33.319 31.823 0.001 0.000 0.992 77 V HN 0.766 8.956 8.190 0.000 0.000 0.449 78 V N 1.797 121.712 119.914 0.001 0.000 2.785 78 V HA 0.182 4.302 4.120 0.000 0.000 0.226 78 V C 0.927 177.020 176.094 -0.002 0.000 1.127 78 V CA 0.268 62.568 62.300 -0.000 0.000 1.193 78 V CB -0.287 31.536 31.823 -0.000 0.000 0.926 78 V HN 0.836 9.026 8.190 0.000 0.000 0.507 79 E N 1.445 121.642 120.200 -0.004 0.000 2.428 79 E HA 0.243 4.594 4.350 0.000 0.000 0.257 79 E C -0.506 176.091 176.600 -0.005 0.000 1.197 79 E CA -0.031 56.366 56.400 -0.005 0.000 0.974 79 E CB 0.451 30.146 29.700 -0.007 0.000 0.976 79 E HN 0.614 8.974 8.360 0.000 0.000 0.463 80 K N 1.159 121.556 120.400 -0.006 0.000 2.495 80 K HA 0.834 5.154 4.320 0.000 0.000 0.268 80 K C -0.140 176.456 176.600 -0.006 0.000 1.008 80 K CA -0.464 55.820 56.287 -0.006 0.000 0.882 80 K CB 0.676 33.174 32.500 -0.005 0.000 1.443 80 K HN 0.602 8.852 8.250 0.000 0.000 0.447 81 A N -0.670 122.146 122.820 -0.007 0.000 5.476 81 A HA -0.034 4.286 4.320 0.000 0.000 0.327 81 A C 0.400 177.979 177.584 -0.007 0.000 1.778 81 A CA 1.725 53.758 52.037 -0.007 0.000 0.721 81 A CB -1.814 17.183 19.000 -0.005 0.000 1.388 81 A HN 1.652 9.802 8.150 0.000 0.000 0.397 82 V N 0.000 119.910 119.914 -0.006 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 82 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 82 V HN 0.000 8.190 8.190 0.000 0.000 0.556