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 2jwe_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKVTLVKSRK NEEYGLRLAS HIFVKEISQD SLAARDGNIQ EGDVVLKING DATA SEQUENCE TVTENMSLTD AKTLIERSKG KLKMVVQRDE LE 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 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 1 T C 0.000 174.687 174.700 -0.021 0.000 1.109 1 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 1 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 2 K N 4.809 125.198 120.400 -0.018 0.000 2.244 2 K HA 0.324 4.631 4.320 -0.023 0.000 0.260 2 K C -0.967 175.622 176.600 -0.019 0.000 0.951 2 K CA -0.475 55.801 56.287 -0.019 0.000 0.826 2 K CB 1.111 33.602 32.500 -0.015 0.000 1.108 2 K HN -0.006 8.234 8.250 -0.015 0.000 0.433 3 V N 4.160 124.058 119.914 -0.025 0.000 2.328 3 V HA 0.187 4.296 4.120 -0.018 0.000 0.278 3 V C -0.320 175.758 176.094 -0.027 0.000 1.021 3 V CA -0.799 61.485 62.300 -0.026 0.000 0.838 3 V CB 0.125 31.925 31.823 -0.038 0.000 0.999 3 V HN 0.339 8.511 8.190 -0.030 0.000 0.447 4 T N 7.390 121.938 114.554 -0.011 0.000 2.786 4 T HA 0.270 4.613 4.350 -0.011 0.000 0.283 4 T C -1.164 173.549 174.700 0.022 0.000 0.992 4 T CA -0.242 61.858 62.100 -0.000 0.000 0.954 4 T CB 0.756 69.627 68.868 0.005 0.000 0.934 4 T HN 0.117 8.353 8.240 -0.005 0.000 0.440 5 L N 4.677 125.925 121.223 0.042 0.000 2.301 5 L HA 0.403 4.800 4.340 0.096 0.000 0.264 5 L C -0.634 176.329 176.870 0.156 0.000 1.016 5 L CA -1.213 53.697 54.840 0.117 0.000 0.821 5 L CB 1.602 43.775 42.059 0.191 0.000 1.346 5 L HN 0.460 8.703 8.230 0.021 0.000 0.429 6 V N 2.559 122.563 119.914 0.150 0.000 2.357 6 V HA 0.203 4.392 4.120 0.114 0.000 0.281 6 V C -0.663 175.461 176.094 0.050 0.000 1.015 6 V CA -0.174 62.186 62.300 0.100 0.000 0.827 6 V CB 0.651 32.503 31.823 0.049 0.000 1.018 6 V HN 0.151 8.424 8.190 0.138 0.000 0.432 7 K N 7.729 128.148 120.400 0.031 0.000 3.192 7 K HA 0.052 4.225 4.320 -0.246 0.000 0.269 7 K C -1.024 175.523 176.600 -0.089 0.000 1.270 7 K CA 0.033 56.222 56.287 -0.164 0.000 1.249 7 K CB -1.555 30.732 32.500 -0.355 0.000 1.528 7 K HN 0.568 8.894 8.250 0.128 0.000 0.360 8 S N -1.452 114.219 115.700 -0.049 0.000 3.102 8 S HA 0.054 4.499 4.470 -0.042 0.000 0.265 8 S C 0.832 175.416 174.600 -0.027 0.000 1.072 8 S CA 0.222 58.403 58.200 -0.032 0.000 0.946 8 S CB 0.710 63.904 63.200 -0.010 0.000 0.901 8 S HN -0.346 7.851 8.310 -0.037 0.090 0.437 9 R N 2.101 122.591 120.500 -0.018 0.000 2.097 9 R HA -0.266 4.068 4.340 -0.010 0.000 0.236 9 R C 0.552 176.840 176.300 -0.020 0.000 1.135 9 R CA 2.344 58.436 56.100 -0.013 0.000 0.934 9 R CB 0.270 30.567 30.300 -0.005 0.000 0.846 9 R HN 0.009 8.272 8.270 -0.012 0.000 0.431 10 K N -1.672 118.710 120.400 -0.030 0.000 2.182 10 K HA 0.051 4.355 4.320 -0.026 0.000 0.262 10 K C -0.575 175.995 176.600 -0.050 0.000 0.957 10 K CA -0.798 55.469 56.287 -0.033 0.000 0.842 10 K CB 1.216 33.699 32.500 -0.029 0.000 1.099 10 K HN -0.117 8.114 8.250 -0.033 0.000 0.438 11 N N 5.742 124.417 118.700 -0.042 0.000 2.744 11 N HA -0.117 4.589 4.740 -0.057 0.000 0.290 11 N C -0.895 174.581 175.510 -0.056 0.000 1.206 11 N CA 1.027 54.048 53.050 -0.048 0.000 1.119 11 N CB -0.544 37.922 38.487 -0.034 0.000 1.449 11 N HN 0.412 8.773 8.380 -0.032 0.000 0.514 12 E N 2.530 122.680 120.200 -0.084 0.000 2.401 12 E HA 0.101 4.406 4.350 -0.074 0.000 0.283 12 E C -2.141 174.364 176.600 -0.159 0.000 1.053 12 E CA -0.347 55.999 56.400 -0.090 0.000 0.842 12 E CB 3.162 32.825 29.700 -0.061 0.000 1.222 12 E HN -0.395 7.873 8.360 -0.103 0.031 0.429 13 E N 2.745 122.855 120.200 -0.150 0.000 2.421 13 E HA -0.079 4.030 4.350 -0.400 0.000 0.253 13 E C 0.862 177.332 176.600 -0.216 0.000 1.277 13 E CA 0.167 56.425 56.400 -0.236 0.000 0.968 13 E CB 0.811 30.451 29.700 -0.100 0.000 1.040 13 E HN 0.297 8.600 8.360 -0.095 0.000 0.512 14 Y N -2.350 117.951 120.300 0.002 0.000 2.293 14 Y HA -0.211 4.339 4.550 0.001 0.000 0.291 14 Y C 0.885 176.786 175.900 0.002 0.000 1.137 14 Y CA 0.620 58.721 58.100 0.002 0.000 1.202 14 Y CB 0.263 38.724 38.460 0.002 0.000 0.990 14 Y HN 0.085 8.174 8.280 -0.318 0.000 0.537 15 G N -0.913 107.968 108.800 0.135 0.000 2.338 15 G HA2 -0.364 3.634 3.960 0.064 0.000 0.296 15 G HA3 -0.364 3.628 3.960 0.054 0.000 0.296 15 G C -0.816 174.132 174.900 0.081 0.000 1.040 15 G CA 0.422 45.570 45.100 0.080 0.000 1.004 15 G HN 0.163 8.510 8.290 0.129 0.021 0.509 16 L N -3.957 117.323 121.223 0.094 0.000 2.325 16 L HA 0.370 4.738 4.340 0.046 0.000 0.281 16 L C -0.446 176.448 176.870 0.040 0.000 1.004 16 L CA -1.089 53.785 54.840 0.057 0.000 0.823 16 L CB 0.715 42.800 42.059 0.043 0.000 1.236 16 L HN -0.497 7.808 8.230 0.125 0.000 0.415 17 R N 2.927 123.444 120.500 0.029 0.000 2.288 17 R HA 0.095 4.451 4.340 0.028 0.000 0.330 17 R C -0.823 175.489 176.300 0.019 0.000 1.069 17 R CA -0.508 55.607 56.100 0.025 0.000 0.941 17 R CB -0.448 29.865 30.300 0.022 0.000 0.998 17 R HN 0.239 8.525 8.270 0.027 0.000 0.452 18 L N 4.008 125.242 121.223 0.020 0.000 2.289 18 L HA 0.315 4.661 4.340 0.010 0.000 0.285 18 L C -0.797 176.089 176.870 0.025 0.000 1.049 18 L CA -0.067 54.783 54.840 0.016 0.000 0.804 18 L CB 0.861 42.926 42.059 0.010 0.000 1.195 18 L HN 0.366 8.610 8.230 0.023 0.000 0.428 19 A N 5.168 128.008 122.820 0.033 0.000 2.483 19 A HA 0.607 4.954 4.320 0.045 0.000 0.286 19 A C -2.374 175.252 177.584 0.070 0.000 1.207 19 A CA -0.593 51.476 52.037 0.053 0.000 0.764 19 A CB 2.474 21.515 19.000 0.069 0.000 1.341 19 A HN 0.212 8.378 8.150 0.026 0.000 0.428 20 S N -1.124 114.635 115.700 0.098 0.000 2.564 20 S HA 0.357 4.900 4.470 0.122 0.000 0.274 20 S C -1.011 173.704 174.600 0.190 0.000 1.124 20 S CA -0.287 57.987 58.200 0.124 0.000 0.869 20 S CB 2.766 66.015 63.200 0.082 0.000 1.105 20 S HN 0.053 8.612 8.310 0.089 -0.195 0.472 21 H N 1.318 120.420 119.070 0.053 0.000 2.771 21 H HA 0.260 4.848 4.556 0.054 0.000 0.344 21 H C -1.171 174.233 175.328 0.126 0.000 1.260 21 H CA -0.567 55.523 56.048 0.070 0.000 1.276 21 H CB 2.992 32.786 29.762 0.052 0.000 1.881 21 H HN 0.124 8.554 8.280 0.250 0.000 0.615 22 I N -0.411 120.273 120.570 0.190 0.000 2.647 22 I HA 0.207 4.519 4.170 0.237 0.000 0.295 22 I C -1.667 174.635 176.117 0.309 0.000 1.078 22 I CA -1.665 59.752 61.300 0.194 0.000 1.048 22 I CB 2.264 40.288 38.000 0.040 0.000 1.239 22 I HN 0.336 8.600 8.210 0.090 0.000 0.421 23 F N 2.642 122.613 119.950 0.036 0.000 2.754 23 F HA 0.548 5.272 4.527 0.033 -0.178 0.320 23 F C -2.182 173.629 175.800 0.018 0.000 1.156 23 F CA -2.127 55.893 58.000 0.033 0.000 0.950 23 F CB 2.418 41.443 39.000 0.041 0.000 1.388 23 F HN -0.076 8.263 8.300 0.065 0.000 0.485 24 V N 1.691 121.581 119.914 -0.039 0.000 2.318 24 V HA 0.254 4.217 4.120 -0.262 0.000 0.271 24 V C 0.128 176.144 176.094 -0.130 0.000 1.030 24 V CA -2.055 60.156 62.300 -0.149 0.000 0.844 24 V CB -0.685 31.129 31.823 -0.015 0.000 1.015 24 V HN 0.804 9.034 8.190 0.241 0.105 0.460 25 K N 8.638 128.829 120.400 -0.349 0.000 2.103 25 K HA -0.251 4.115 4.320 0.077 0.000 0.207 25 K C -0.792 175.810 176.600 0.003 0.000 1.048 25 K CA 2.336 58.547 56.287 -0.127 0.000 0.930 25 K CB 0.448 32.841 32.500 -0.178 0.000 0.716 25 K HN 0.583 8.541 8.250 -0.487 0.000 0.444 26 E N -6.176 114.005 120.200 -0.030 0.000 2.421 26 E HA -0.005 4.356 4.350 0.019 0.000 0.276 26 E C -2.177 174.414 176.600 -0.015 0.000 1.154 26 E CA -0.783 55.615 56.400 -0.003 0.000 0.883 26 E CB 2.117 31.817 29.700 0.000 0.000 1.429 26 E HN -0.500 7.799 8.360 -0.075 0.016 0.436 27 I N 0.180 120.747 120.570 -0.005 0.000 2.582 27 I HA 0.188 4.349 4.170 -0.015 0.000 0.292 27 I C -0.632 175.481 176.117 -0.006 0.000 1.066 27 I CA -0.375 60.920 61.300 -0.008 0.000 1.053 27 I CB 1.842 39.842 38.000 -0.002 0.000 1.241 27 I HN 0.135 8.347 8.210 0.002 0.000 0.421 28 S N 5.031 120.725 115.700 -0.009 0.000 2.580 28 S HA 0.114 4.580 4.470 -0.006 0.000 0.274 28 S C -0.205 174.392 174.600 -0.004 0.000 1.329 28 S CA 0.089 58.285 58.200 -0.007 0.000 1.036 28 S CB 0.589 63.783 63.200 -0.010 0.000 0.919 28 S HN 0.069 8.371 8.310 -0.012 0.000 0.515 29 Q N 0.868 120.666 119.800 -0.003 0.000 2.368 29 Q HA -0.121 4.218 4.340 -0.001 0.000 0.237 29 Q C -0.692 175.307 176.000 -0.002 0.000 0.987 29 Q CA 0.609 56.411 55.803 -0.002 0.000 0.896 29 Q CB 0.499 29.236 28.738 -0.001 0.000 1.241 29 Q HN 0.136 8.404 8.270 -0.003 0.000 0.485 30 D N -3.237 117.162 120.400 -0.002 0.000 2.811 30 D HA -0.286 4.353 4.640 -0.001 0.000 0.231 30 D C -1.079 175.220 176.300 -0.003 0.000 1.157 30 D CA 1.273 55.272 54.000 -0.002 0.000 0.716 30 D CB -1.502 39.297 40.800 -0.002 0.000 1.077 30 D HN 0.382 8.751 8.370 -0.001 0.000 0.428 31 S N -3.687 112.011 115.700 -0.003 0.000 2.747 31 S HA 0.245 4.712 4.470 -0.005 0.000 0.300 31 S C 1.169 175.767 174.600 -0.004 0.000 1.121 31 S CA -1.470 56.727 58.200 -0.004 0.000 0.995 31 S CB 3.091 66.288 63.200 -0.006 0.000 1.113 31 S HN -0.799 7.490 8.310 -0.003 0.019 0.547 32 L N 2.014 123.235 121.223 -0.005 0.000 2.083 32 L HA -0.182 4.157 4.340 -0.003 0.000 0.209 32 L C 1.463 178.331 176.870 -0.003 0.000 1.083 32 L CA 3.065 57.902 54.840 -0.004 0.000 0.752 32 L CB -0.292 41.765 42.059 -0.005 0.000 0.899 32 L HN 0.403 8.629 8.230 -0.006 0.000 0.433 33 A N -1.176 121.642 122.820 -0.004 0.000 1.877 33 A HA -0.368 3.951 4.320 -0.001 0.000 0.216 33 A C 1.722 179.307 177.584 0.000 0.000 1.186 33 A CA 2.939 54.974 52.037 -0.002 0.000 0.620 33 A CB -1.223 17.775 19.000 -0.004 0.000 0.822 33 A HN -0.336 7.798 8.150 -0.005 0.013 0.443 34 A N -2.164 120.656 122.820 -0.000 0.000 1.933 34 A HA -0.313 4.008 4.320 0.002 0.000 0.218 34 A C 1.698 179.283 177.584 0.001 0.000 1.175 34 A CA 2.556 54.593 52.037 0.001 0.000 0.628 34 A CB -0.453 18.547 19.000 0.000 0.000 0.814 34 A HN -0.630 7.519 8.150 -0.002 0.000 0.444 35 R N -3.267 117.233 120.500 0.000 0.000 2.090 35 R HA -0.189 4.152 4.340 0.001 0.000 0.228 35 R C 2.272 178.572 176.300 0.001 0.000 1.110 35 R CA 2.259 58.360 56.100 0.000 0.000 0.973 35 R CB 0.154 30.454 30.300 -0.000 0.000 0.869 35 R HN -0.494 7.766 8.270 -0.001 0.010 0.440 36 D N -2.432 117.969 120.400 0.001 0.000 2.144 36 D HA -0.147 4.494 4.640 0.001 0.000 0.200 36 D C 1.128 177.429 176.300 0.003 0.000 0.978 36 D CA 1.313 55.313 54.000 0.001 0.000 0.833 36 D CB 0.910 41.710 40.800 0.001 0.000 0.961 36 D HN -0.150 8.112 8.370 0.000 0.109 0.470 37 G N -2.872 105.930 108.800 0.003 0.000 2.272 37 G HA2 -0.424 3.539 3.960 0.005 0.000 0.280 37 G HA3 -0.424 3.539 3.960 0.005 0.000 0.280 37 G C -0.305 174.599 174.900 0.006 0.000 1.067 37 G CA 0.631 45.734 45.100 0.005 0.000 0.902 37 G HN 0.074 8.366 8.290 0.003 0.000 0.500 38 N N -1.662 117.042 118.700 0.007 0.000 2.594 38 N HA 0.026 4.771 4.740 0.009 0.000 0.237 38 N C -0.505 175.012 175.510 0.012 0.000 1.057 38 N CA 0.776 53.831 53.050 0.009 0.000 0.883 38 N CB 2.400 40.891 38.487 0.007 0.000 1.538 38 N HN -0.372 8.011 8.380 0.006 0.000 0.451 39 I N 0.337 120.913 120.570 0.010 0.000 2.396 39 I HA -0.117 4.064 4.170 0.019 0.000 0.289 39 I C -0.902 175.225 176.117 0.017 0.000 1.056 39 I CA 0.310 61.618 61.300 0.014 0.000 1.365 39 I CB 0.089 38.093 38.000 0.007 0.000 1.407 39 I HN -0.172 8.042 8.210 0.007 0.000 0.509 40 Q N 6.281 126.097 119.800 0.027 0.000 2.351 40 Q HA 0.195 4.549 4.340 0.023 0.000 0.273 40 Q C -0.763 175.263 176.000 0.044 0.000 1.077 40 Q CA -1.902 53.919 55.803 0.030 0.000 0.843 40 Q CB 3.672 32.427 28.738 0.029 0.000 1.367 40 Q HN -0.488 8.002 8.270 0.032 -0.201 0.449 41 E N 2.247 122.472 120.200 0.043 0.000 2.383 41 E HA -0.381 4.004 4.350 0.060 0.000 0.257 41 E C 0.286 176.940 176.600 0.090 0.000 1.079 41 E CA 1.726 58.161 56.400 0.060 0.000 0.934 41 E CB -1.186 28.542 29.700 0.047 0.000 0.978 41 E HN 0.390 8.770 8.360 0.033 0.000 0.462 42 G N 5.606 114.498 108.800 0.153 0.000 2.179 42 G HA2 -0.451 3.715 3.960 0.343 0.000 0.220 42 G HA3 -0.451 3.581 3.960 0.120 0.000 0.220 42 G C -0.481 174.529 174.900 0.183 0.000 0.990 42 G CA -0.409 44.811 45.100 0.201 0.000 0.646 42 G HN 0.626 9.011 8.290 0.159 0.000 0.517 43 D N 1.674 122.166 120.400 0.153 0.000 2.425 43 D HA -0.073 4.624 4.640 0.094 0.000 0.247 43 D C -0.670 175.738 176.300 0.179 0.000 1.147 43 D CA 1.425 55.499 54.000 0.122 0.000 0.879 43 D CB 0.850 41.696 40.800 0.078 0.000 1.179 43 D HN -0.387 8.015 8.370 0.130 0.046 0.456 44 V N 5.852 125.857 119.914 0.152 0.000 2.385 44 V HA 0.015 4.411 4.120 0.290 -0.101 0.269 44 V C -0.750 175.426 176.094 0.136 0.000 1.043 44 V CA 0.202 62.617 62.300 0.191 0.000 0.906 44 V CB 0.116 32.040 31.823 0.167 0.000 0.995 44 V HN 0.607 8.862 8.190 0.109 0.000 0.467 45 V N 7.462 127.449 119.914 0.122 0.000 2.509 45 V HA -0.073 4.192 4.120 0.045 -0.118 0.284 45 V C -1.086 175.014 176.094 0.010 0.000 1.047 45 V CA 0.947 63.279 62.300 0.053 0.000 0.952 45 V CB 0.508 32.346 31.823 0.026 0.000 0.988 45 V HN 0.211 8.402 8.190 0.163 0.097 0.469 46 L N 5.026 126.241 121.223 -0.012 0.000 2.547 46 L HA 0.409 4.666 4.340 -0.137 0.000 0.218 46 L C -0.206 176.632 176.870 -0.054 0.000 1.048 46 L CA 0.781 55.583 54.840 -0.062 0.000 0.859 46 L CB 2.171 44.211 42.059 -0.031 0.000 1.128 46 L HN 1.035 9.156 8.230 0.004 0.112 0.483 47 K N -2.948 117.436 120.400 -0.027 0.000 2.435 47 K HA 0.728 5.184 4.320 -0.030 -0.154 0.251 47 K C -1.556 175.034 176.600 -0.016 0.000 0.954 47 K CA -0.983 55.290 56.287 -0.023 0.000 0.820 47 K CB 4.246 36.737 32.500 -0.016 0.000 1.292 47 K HN -0.592 7.649 8.250 -0.015 0.000 0.436 48 I N 0.002 120.562 120.570 -0.017 0.000 2.548 48 I HA 0.304 4.639 4.170 -0.011 -0.171 0.287 48 I C -0.913 175.197 176.117 -0.012 0.000 1.103 48 I CA -0.816 60.475 61.300 -0.014 0.000 1.049 48 I CB 2.391 40.380 38.000 -0.017 0.000 1.232 48 I HN 0.781 8.864 8.210 -0.019 0.115 0.429 49 N N 4.855 123.550 118.700 -0.009 0.000 2.725 49 N HA -0.251 4.485 4.740 -0.007 0.000 0.249 49 N C -0.126 175.380 175.510 -0.007 0.000 1.103 49 N CA 1.264 54.309 53.050 -0.008 0.000 0.707 49 N CB -0.310 38.172 38.487 -0.009 0.000 1.043 49 N HN 0.725 8.965 8.380 -0.008 0.135 0.553 50 G N -6.289 102.506 108.800 -0.007 0.000 2.182 50 G HA2 -0.381 3.576 3.960 -0.006 0.000 0.248 50 G HA3 -0.381 3.576 3.960 -0.006 0.000 0.248 50 G C -1.576 173.319 174.900 -0.008 0.000 1.042 50 G CA 0.683 45.779 45.100 -0.007 0.000 0.775 50 G HN 0.080 8.343 8.290 -0.007 0.023 0.501 51 T N -1.313 113.234 114.554 -0.011 0.000 2.952 51 T HA 0.210 4.553 4.350 -0.012 0.000 0.305 51 T C -1.257 173.432 174.700 -0.019 0.000 1.064 51 T CA -1.812 60.280 62.100 -0.013 0.000 1.008 51 T CB 3.715 72.575 68.868 -0.013 0.000 1.078 51 T HN -0.637 7.501 8.240 -0.012 0.095 0.459 52 V N 6.118 126.019 119.914 -0.022 0.000 2.872 52 V HA -0.153 4.068 4.120 -0.037 -0.123 0.307 52 V C 0.407 176.478 176.094 -0.040 0.000 1.072 52 V CA 1.465 63.745 62.300 -0.033 0.000 1.148 52 V CB 0.396 32.200 31.823 -0.031 0.000 0.954 52 V HN 0.585 8.764 8.190 -0.018 0.000 0.490 53 T N 3.597 118.115 114.554 -0.059 0.000 3.380 53 T HA 0.225 4.549 4.350 -0.043 0.000 0.289 53 T C -1.124 173.520 174.700 -0.094 0.000 1.012 53 T CA -0.629 61.435 62.100 -0.060 0.000 0.944 53 T CB 0.438 69.276 68.868 -0.050 0.000 1.172 53 T HN 0.692 8.888 8.240 -0.074 0.000 0.502 54 E N 1.120 121.256 120.200 -0.107 0.000 2.204 54 E HA -0.002 4.235 4.350 -0.187 0.000 0.276 54 E C -0.470 176.100 176.600 -0.049 0.000 0.974 54 E CA -0.295 56.023 56.400 -0.137 0.000 0.815 54 E CB 1.426 31.018 29.700 -0.180 0.000 1.119 54 E HN -0.454 7.856 8.360 -0.083 0.000 0.393 55 N N -1.561 117.131 118.700 -0.014 0.000 2.863 55 N HA -0.499 4.333 4.740 0.034 -0.071 0.245 55 N C -1.159 174.356 175.510 0.008 0.000 1.001 55 N CA 1.940 54.998 53.050 0.014 0.000 0.901 55 N CB -1.532 36.964 38.487 0.014 0.000 1.124 55 N HN 0.748 9.012 8.380 -0.010 0.110 0.582 56 M N 0.267 119.865 119.600 -0.002 0.000 2.359 56 M HA 0.041 4.522 4.480 0.001 0.000 0.322 56 M C -0.301 176.003 176.300 0.007 0.000 1.166 56 M CA -0.414 54.886 55.300 -0.001 0.000 1.067 56 M CB 1.822 34.415 32.600 -0.012 0.000 1.523 56 M HN -0.440 7.766 8.290 -0.013 0.076 0.467 57 S N 1.587 117.290 115.700 0.004 0.000 2.580 57 S HA 0.009 4.487 4.470 0.014 0.000 0.274 57 S C 1.240 175.840 174.600 0.001 0.000 1.329 57 S CA -0.251 57.953 58.200 0.007 0.000 1.036 57 S CB 0.868 64.070 63.200 0.004 0.000 0.919 57 S HN 0.107 8.418 8.310 0.001 0.000 0.515 58 L N 3.997 125.221 121.223 0.002 0.000 2.127 58 L HA -0.261 4.069 4.340 -0.017 0.000 0.211 58 L C 1.055 177.913 176.870 -0.020 0.000 1.089 58 L CA 3.052 57.885 54.840 -0.012 0.000 0.757 58 L CB -0.414 41.637 42.059 -0.013 0.000 0.899 58 L HN 0.615 8.851 8.230 0.009 0.000 0.434 59 T N -1.840 112.707 114.554 -0.013 0.000 2.777 59 T HA -0.381 3.959 4.350 -0.017 0.000 0.266 59 T C 1.702 176.393 174.700 -0.015 0.000 1.040 59 T CA 4.248 66.340 62.100 -0.014 0.000 1.141 59 T CB -0.763 68.100 68.868 -0.008 0.000 0.868 59 T HN -0.054 8.154 8.240 -0.007 0.028 0.444 60 D N 3.180 123.573 120.400 -0.012 0.000 2.123 60 D HA -0.222 4.411 4.640 -0.011 0.000 0.196 60 D C 1.746 178.035 176.300 -0.017 0.000 0.992 60 D CA 3.588 57.580 54.000 -0.013 0.000 0.833 60 D CB -0.430 40.364 40.800 -0.010 0.000 0.954 60 D HN -0.591 7.686 8.370 -0.009 0.087 0.455 61 A N -1.599 121.208 122.820 -0.022 0.000 1.940 61 A HA -0.305 4.000 4.320 -0.026 0.000 0.219 61 A C 1.693 179.259 177.584 -0.030 0.000 1.176 61 A CA 3.249 55.270 52.037 -0.028 0.000 0.631 61 A CB -0.604 18.374 19.000 -0.037 0.000 0.814 61 A HN -0.479 7.650 8.150 -0.020 0.008 0.446 62 K N -3.402 116.981 120.400 -0.030 0.000 2.097 62 K HA -0.261 4.039 4.320 -0.033 0.000 0.205 62 K C 2.221 178.808 176.600 -0.022 0.000 1.050 62 K CA 3.121 59.391 56.287 -0.028 0.000 0.938 62 K CB -0.560 31.924 32.500 -0.027 0.000 0.718 62 K HN -0.452 7.668 8.250 -0.028 0.112 0.442 63 T N 2.890 117.433 114.554 -0.018 0.000 2.746 63 T HA -0.297 4.045 4.350 -0.014 0.000 0.267 63 T C 1.741 176.432 174.700 -0.015 0.000 1.039 63 T CA 4.098 66.189 62.100 -0.015 0.000 1.142 63 T CB -0.362 68.499 68.868 -0.012 0.000 0.866 63 T HN -0.885 7.226 8.240 -0.018 0.118 0.444 64 L N 0.523 121.737 121.223 -0.016 0.000 2.079 64 L HA -0.391 3.941 4.340 -0.013 0.000 0.210 64 L C 1.885 178.746 176.870 -0.015 0.000 1.081 64 L CA 3.467 58.298 54.840 -0.015 0.000 0.752 64 L CB -0.226 41.823 42.059 -0.017 0.000 0.896 64 L HN -0.521 7.698 8.230 -0.018 0.000 0.433 65 I N -2.944 117.615 120.570 -0.018 0.000 2.439 65 I HA -0.424 3.736 4.170 -0.016 0.000 0.251 65 I C 1.236 177.344 176.117 -0.015 0.000 1.139 65 I CA 2.959 64.248 61.300 -0.018 0.000 1.438 65 I CB -0.312 37.675 38.000 -0.022 0.000 1.085 65 I HN -0.644 7.444 8.210 -0.020 0.109 0.427 66 E N -0.969 119.223 120.200 -0.014 0.000 2.112 66 E HA -0.297 4.046 4.350 -0.012 0.000 0.190 66 E C 1.253 177.847 176.600 -0.010 0.000 0.979 66 E CA 2.663 59.056 56.400 -0.012 0.000 0.814 66 E CB -0.016 29.677 29.700 -0.011 0.000 0.762 66 E HN -0.675 7.542 8.360 -0.015 0.134 0.460 67 R N -2.268 118.226 120.500 -0.010 0.000 2.127 67 R HA -0.198 4.137 4.340 -0.008 0.000 0.238 67 R C 0.657 176.952 176.300 -0.008 0.000 1.134 67 R CA 1.785 57.880 56.100 -0.008 0.000 0.975 67 R CB 0.340 30.635 30.300 -0.009 0.000 0.865 67 R HN -0.188 8.075 8.270 -0.011 0.000 0.447 68 S N -1.314 114.381 115.700 -0.009 0.000 2.571 68 S HA -0.136 4.330 4.470 -0.007 0.000 0.297 68 S C 0.371 174.967 174.600 -0.007 0.000 1.234 68 S CA 1.492 59.687 58.200 -0.008 0.000 1.120 68 S CB 0.093 63.287 63.200 -0.009 0.000 0.923 68 S HN -0.654 7.630 8.310 -0.010 0.020 0.504 69 K N 6.348 126.745 120.400 -0.006 0.000 2.103 69 K HA -0.118 4.199 4.320 -0.005 0.000 0.204 69 K C 1.268 177.865 176.600 -0.005 0.000 1.052 69 K CA 1.915 58.199 56.287 -0.005 0.000 0.945 69 K CB 0.197 32.694 32.500 -0.005 0.000 0.722 69 K HN 0.314 8.560 8.250 -0.006 0.000 0.443 70 G N -2.182 106.615 108.800 -0.005 0.000 2.892 70 G HA2 0.012 3.969 3.960 -0.005 0.000 0.184 70 G HA3 0.012 3.970 3.960 -0.004 0.000 0.184 70 G C -0.997 173.900 174.900 -0.005 0.000 1.238 70 G CA 0.035 45.132 45.100 -0.005 0.000 0.722 70 G HN -0.347 7.940 8.290 -0.005 0.000 0.777 71 K N 1.561 121.958 120.400 -0.004 0.000 2.258 71 K HA 0.163 4.480 4.320 -0.004 0.000 0.284 71 K C -1.398 175.199 176.600 -0.005 0.000 1.051 71 K CA -0.595 55.689 56.287 -0.004 0.000 0.923 71 K CB 0.639 33.137 32.500 -0.003 0.000 1.046 71 K HN -0.056 8.191 8.250 -0.004 0.000 0.474 72 L N 4.193 125.413 121.223 -0.006 0.000 2.305 72 L HA 0.214 4.550 4.340 -0.007 0.000 0.284 72 L C -0.646 176.221 176.870 -0.006 0.000 1.013 72 L CA -0.765 54.071 54.840 -0.007 0.000 0.819 72 L CB 1.635 43.689 42.059 -0.009 0.000 1.227 72 L HN 0.333 8.559 8.230 -0.005 0.000 0.417 73 K N 5.073 125.469 120.400 -0.006 0.000 2.159 73 K HA 0.227 4.545 4.320 -0.003 0.000 0.266 73 K C -1.371 175.226 176.600 -0.005 0.000 0.975 73 K CA -0.841 55.443 56.287 -0.005 0.000 0.865 73 K CB 1.550 34.048 32.500 -0.004 0.000 1.087 73 K HN 0.280 8.526 8.250 -0.007 0.000 0.446 74 M N 2.583 122.181 119.600 -0.003 0.000 2.206 74 M HA 0.291 4.945 4.480 -0.005 -0.177 0.272 74 M C -1.143 175.158 176.300 0.003 0.000 1.012 74 M CA -0.343 54.956 55.300 -0.002 0.000 0.986 74 M CB 3.853 36.451 32.600 -0.003 0.000 1.740 74 M HN 0.378 8.668 8.290 -0.001 0.000 0.472 75 V N 6.858 126.773 119.914 0.002 0.000 2.348 75 V HA 0.285 4.410 4.120 0.009 0.000 0.270 75 V C -1.311 174.792 176.094 0.014 0.000 1.037 75 V CA -0.369 61.935 62.300 0.007 0.000 0.872 75 V CB 0.045 31.870 31.823 0.003 0.000 1.002 75 V HN 1.064 9.131 8.190 -0.002 0.122 0.464 76 V N 2.682 122.610 119.914 0.023 0.000 3.193 76 V HA 0.815 5.101 4.120 0.043 -0.141 0.320 76 V C -1.012 175.106 176.094 0.039 0.000 1.112 76 V CA -3.752 58.571 62.300 0.037 0.000 1.026 76 V CB 1.851 33.700 31.823 0.042 0.000 1.128 76 V HN 0.065 8.266 8.190 0.019 0.000 0.452 77 Q N 0.725 120.557 119.800 0.052 0.000 2.235 77 Q HA 0.178 4.541 4.340 0.038 0.000 0.256 77 Q C -0.538 175.484 176.000 0.036 0.000 0.951 77 Q CA -0.501 55.330 55.803 0.046 0.000 0.890 77 Q CB 2.471 31.246 28.738 0.062 0.000 1.279 77 Q HN 0.052 8.362 8.270 0.066 0.000 0.444 78 R N 2.881 123.397 120.500 0.026 0.000 2.437 78 R HA 0.115 4.468 4.340 0.021 0.000 0.184 78 R C -1.274 175.034 176.300 0.014 0.000 0.850 78 R CA -0.146 55.966 56.100 0.020 0.000 1.073 78 R CB 1.553 31.863 30.300 0.017 0.000 1.336 78 R HN 0.288 8.573 8.270 0.025 0.000 0.640 79 D N -1.036 119.371 120.400 0.013 0.000 2.383 79 D HA -0.051 4.593 4.640 0.006 0.000 0.252 79 D C -0.661 175.643 176.300 0.006 0.000 1.166 79 D CA 0.310 54.315 54.000 0.009 0.000 0.879 79 D CB -0.048 40.758 40.800 0.009 0.000 1.164 79 D HN -0.490 7.889 8.370 0.015 0.000 0.462 80 E N 4.028 124.228 120.200 0.001 0.000 3.067 80 E HA 0.081 4.428 4.350 -0.004 0.000 0.188 80 E C -1.405 175.191 176.600 -0.008 0.000 0.964 80 E CA -0.405 55.992 56.400 -0.005 0.000 1.286 80 E CB 0.981 30.674 29.700 -0.010 0.000 1.051 80 E HN 0.330 8.690 8.360 0.000 0.000 0.465 81 L N -0.035 121.185 121.223 -0.004 0.000 0.586 81 L HA -0.262 4.076 4.340 -0.003 0.000 0.356 81 L C -0.566 176.301 176.870 -0.006 0.000 1.004 81 L CA 0.899 55.736 54.840 -0.005 0.000 1.223 81 L CB 0.157 42.211 42.059 -0.007 0.000 0.012 81 L HN -0.469 7.759 8.230 -0.002 0.000 0.092 82 E N 0.000 120.197 120.200 -0.005 0.000 2.725 82 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 82 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 82 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 82 E HN 0.000 8.357 8.360 -0.004 0.000 0.440