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 1uh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGSSHHHHH HSSGASLVPR GSEGAATMIE VVCNDRLGKK VRVKCNTDDT DATA SEQUENCE IGDLKKLIAA QTGTRWNKIV LKKWYTIFKD HVSLGDYEIH DGMNLELYYQ 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 0.930 121.328 120.400 -0.003 0.000 2.660 2 K HA 0.891 5.208 4.320 -0.004 0.000 0.285 2 K C -1.556 175.042 176.600 -0.004 0.000 0.997 2 K CA -0.905 55.380 56.287 -0.004 0.000 0.861 2 K CB 1.448 33.945 32.500 -0.004 0.000 1.469 2 K HN 0.493 8.741 8.250 -0.003 0.000 0.395 3 G N 0.015 108.813 108.800 -0.003 0.000 3.085 3 G HA2 0.671 4.629 3.960 -0.004 0.000 0.264 3 G HA3 0.671 4.630 3.960 -0.002 0.000 0.264 3 G C -1.611 173.290 174.900 0.001 0.000 1.206 3 G CA -0.733 44.366 45.100 -0.002 0.000 0.809 3 G HN 0.482 8.771 8.290 -0.003 0.000 0.592 4 S N -0.975 114.728 115.700 0.005 0.000 2.680 4 S HA 0.042 4.527 4.470 0.025 0.000 0.284 4 S C -0.898 173.715 174.600 0.022 0.000 1.055 4 S CA 0.002 58.211 58.200 0.015 0.000 0.849 4 S CB 1.111 64.312 63.200 0.001 0.000 1.068 4 S HN 0.181 8.493 8.310 0.003 0.000 0.453 5 S N 0.641 116.376 115.700 0.059 0.000 3.662 5 S HA -0.198 4.318 4.470 0.077 0.000 0.787 5 S C -1.237 173.413 174.600 0.084 0.000 1.315 5 S CA 0.855 59.080 58.200 0.041 0.000 1.186 5 S CB 0.309 63.475 63.200 -0.056 0.000 0.500 5 S HN 0.387 8.746 8.310 0.082 0.000 0.528 6 H N -1.224 117.807 119.070 -0.066 0.000 1.785 6 H HA 0.357 4.767 4.556 -0.244 0.000 0.156 6 H C -0.521 174.608 175.328 -0.333 0.000 1.015 6 H CA 0.102 56.026 56.048 -0.206 0.000 1.056 6 H CB 0.457 30.131 29.762 -0.147 0.000 0.903 6 H HN 0.133 8.128 8.280 -0.476 0.000 0.313 7 H N -1.483 117.379 119.070 -0.346 0.000 2.960 7 H HA 0.247 4.762 4.556 -0.068 0.000 0.323 7 H C -1.609 173.643 175.328 -0.126 0.000 1.326 7 H CA -0.384 55.590 56.048 -0.123 0.000 1.124 7 H CB 2.743 32.547 29.762 0.070 0.000 1.853 7 H HN -0.450 7.082 8.280 -1.246 0.000 0.536 8 H N 0.679 119.708 119.070 -0.068 0.000 3.162 8 H HA 0.398 4.939 4.556 -0.025 0.000 0.309 8 H C -1.415 173.767 175.328 -0.243 0.000 1.156 8 H CA 0.261 56.241 56.048 -0.113 0.000 1.586 8 H CB 0.195 29.895 29.762 -0.104 0.000 1.740 8 H HN 0.374 8.668 8.280 0.024 0.000 0.525 9 H N 3.389 122.427 119.070 -0.053 0.000 3.079 9 H HA 0.174 4.687 4.556 -0.071 0.000 0.356 9 H C -1.642 173.670 175.328 -0.028 0.000 1.221 9 H CA -0.428 55.584 56.048 -0.059 0.000 1.185 9 H CB 2.481 32.218 29.762 -0.042 0.000 1.882 9 H HN 0.128 8.419 8.280 0.018 0.000 0.543 10 H N 1.505 120.625 119.070 0.084 0.000 2.731 10 H HA 0.338 4.897 4.556 0.006 0.000 0.368 10 H C -1.429 173.957 175.328 0.097 0.000 1.168 10 H CA -0.726 55.330 56.048 0.012 0.000 1.181 10 H CB 1.935 31.634 29.762 -0.107 0.000 1.743 10 H HN 0.224 8.449 8.280 -0.092 0.000 0.547 11 H N 1.685 120.752 119.070 -0.005 0.000 2.514 11 H HA 0.273 4.742 4.556 -0.144 0.000 0.226 11 H C -1.688 173.652 175.328 0.020 0.000 1.421 11 H CA 0.349 56.364 56.048 -0.055 0.000 1.394 11 H CB 0.349 30.072 29.762 -0.064 0.000 1.701 11 H HN 0.446 8.852 8.280 0.210 0.000 0.515 12 S N 0.920 116.663 115.700 0.073 0.000 2.632 12 S HA 0.306 4.792 4.470 0.026 0.000 0.289 12 S C -1.349 173.254 174.600 0.005 0.000 1.115 12 S CA -0.224 58.000 58.200 0.040 0.000 0.889 12 S CB 2.517 65.736 63.200 0.032 0.000 1.116 12 S HN 0.331 8.749 8.310 0.181 0.000 0.486 13 S N 0.826 116.519 115.700 -0.012 0.000 2.583 13 S HA 0.086 4.546 4.470 -0.017 0.000 0.294 13 S C -0.333 174.256 174.600 -0.018 0.000 1.121 13 S CA 0.670 58.857 58.200 -0.022 0.000 0.910 13 S CB 1.246 64.421 63.200 -0.042 0.000 1.102 13 S HN 0.039 8.344 8.310 -0.008 0.000 0.451 14 G N 1.454 110.243 108.800 -0.018 0.000 2.348 14 G HA2 0.246 4.199 3.960 -0.011 0.000 0.312 14 G HA3 0.246 4.197 3.960 -0.014 0.000 0.312 14 G C -1.442 173.450 174.900 -0.012 0.000 1.126 14 G CA -0.362 44.730 45.100 -0.014 0.000 0.865 14 G HN 0.115 8.393 8.290 -0.020 0.000 0.474 15 A N 2.347 125.162 122.820 -0.009 0.000 2.291 15 A HA 0.237 4.551 4.320 -0.010 0.000 0.311 15 A C -0.325 177.256 177.584 -0.006 0.000 1.224 15 A CA -0.816 51.216 52.037 -0.008 0.000 0.821 15 A CB 1.374 20.370 19.000 -0.007 0.000 1.172 15 A HN 0.187 8.333 8.150 -0.007 0.000 0.494 16 S N 1.351 117.047 115.700 -0.006 0.000 2.552 16 S HA -0.081 4.387 4.470 -0.004 0.000 0.289 16 S C -0.416 174.183 174.600 -0.003 0.000 1.304 16 S CA 0.400 58.598 58.200 -0.004 0.000 1.063 16 S CB 0.544 63.741 63.200 -0.005 0.000 0.848 16 S HN 0.308 8.614 8.310 -0.007 0.000 0.499 17 L N 4.317 125.539 121.223 -0.001 0.000 2.827 17 L HA -0.248 4.092 4.340 0.001 0.000 0.637 17 L C -1.685 175.185 176.870 0.000 0.000 1.007 17 L CA 0.338 55.178 54.840 -0.000 0.000 1.336 17 L CB -0.596 41.462 42.059 -0.001 0.000 1.826 17 L HN 0.205 8.434 8.230 -0.001 0.000 0.871 18 V N 1.230 121.145 119.914 0.002 0.000 2.539 18 V HA 0.013 4.134 4.120 0.002 0.000 0.294 18 V C -0.728 175.367 176.094 0.002 0.000 0.994 18 V CA -1.003 61.298 62.300 0.003 0.000 1.169 18 V CB 0.288 32.114 31.823 0.005 0.000 0.898 18 V HN 0.071 8.262 8.190 0.002 0.000 0.471 19 P HA -0.022 4.399 4.420 0.001 0.000 0.225 19 P C -1.158 176.143 177.300 0.002 0.000 1.768 19 P CA -1.036 62.064 63.100 0.001 0.000 0.943 19 P CB -1.678 30.022 31.700 -0.000 0.000 1.936 20 R N -0.803 119.699 120.500 0.003 0.000 1.430 20 R HA -0.344 3.998 4.340 0.004 0.000 0.404 20 R C 0.027 176.329 176.300 0.004 0.000 1.314 20 R CA 0.056 56.158 56.100 0.003 0.000 1.171 20 R CB 0.349 30.651 30.300 0.003 0.000 3.410 20 R HN 0.117 8.306 8.270 0.003 0.083 0.488 21 G N 3.193 111.997 108.800 0.005 0.000 3.102 21 G HA2 0.005 3.969 3.960 0.006 0.000 0.264 21 G HA3 0.005 3.970 3.960 0.008 0.000 0.264 21 G C -1.100 173.803 174.900 0.005 0.000 0.788 21 G CA -0.253 44.851 45.100 0.006 0.000 2.029 21 G HN 0.306 8.600 8.290 0.006 0.000 0.608 22 S N 1.515 117.218 115.700 0.004 0.000 2.499 22 S HA 0.052 4.524 4.470 0.003 0.000 0.279 22 S C 0.395 174.997 174.600 0.003 0.000 1.219 22 S CA 0.010 58.212 58.200 0.003 0.000 1.062 22 S CB 0.811 64.012 63.200 0.002 0.000 0.978 22 S HN -0.440 7.829 8.310 0.004 0.044 0.489 23 E N 4.714 124.915 120.200 0.002 0.000 4.153 23 E HA -0.416 3.935 4.350 0.001 0.000 0.193 23 E C 0.230 176.832 176.600 0.002 0.000 1.249 23 E CA 2.147 58.548 56.400 0.002 0.000 2.292 23 E CB -0.725 28.975 29.700 0.001 0.000 1.844 23 E HN 0.591 8.952 8.360 0.002 0.000 0.356 24 G N 1.118 109.920 108.800 0.003 0.000 2.588 24 G HA2 -0.069 3.893 3.960 0.003 0.000 0.297 24 G HA3 -0.069 3.895 3.960 0.006 0.000 0.297 24 G C -1.408 173.496 174.900 0.006 0.000 0.874 24 G CA -0.458 44.645 45.100 0.005 0.000 1.607 24 G HN -0.114 8.149 8.290 0.003 0.029 0.486 25 A N 4.278 127.102 122.820 0.006 0.000 2.567 25 A HA -0.101 4.225 4.320 0.009 0.000 0.240 25 A C -0.918 176.673 177.584 0.013 0.000 1.053 25 A CA 0.707 52.750 52.037 0.009 0.000 0.755 25 A CB 0.493 19.498 19.000 0.009 0.000 0.978 25 A HN -0.537 7.616 8.150 0.004 0.000 0.507 26 A N 4.129 126.957 122.820 0.014 0.000 3.158 26 A HA 0.386 4.718 4.320 0.019 0.000 0.302 26 A C -1.657 175.938 177.584 0.018 0.000 1.162 26 A CA -0.595 51.452 52.037 0.016 0.000 0.824 26 A CB 1.225 20.233 19.000 0.013 0.000 1.322 26 A HN 0.116 8.274 8.150 0.013 0.000 0.510 27 T N 2.486 117.053 114.554 0.022 0.000 2.922 27 T HA 0.247 4.610 4.350 0.020 0.000 0.285 27 T C -0.579 174.136 174.700 0.025 0.000 1.005 27 T CA -0.451 61.664 62.100 0.024 0.000 1.061 27 T CB 1.440 70.325 68.868 0.028 0.000 1.007 27 T HN 0.309 8.564 8.240 0.025 0.000 0.502 28 M N 2.837 122.450 119.600 0.022 0.000 2.157 28 M HA 0.323 5.020 4.480 0.019 -0.205 0.354 28 M C -0.601 175.713 176.300 0.022 0.000 1.170 28 M CA -0.320 54.992 55.300 0.020 0.000 1.060 28 M CB 1.254 33.863 32.600 0.015 0.000 1.615 28 M HN 0.216 8.519 8.290 0.022 0.000 0.460 29 I N -0.843 119.739 120.570 0.019 0.000 2.686 29 I HA 0.512 4.693 4.170 0.018 0.000 0.295 29 I C -2.317 173.796 176.117 -0.007 0.000 1.114 29 I CA -2.242 59.065 61.300 0.012 0.000 1.038 29 I CB 4.224 42.236 38.000 0.020 0.000 1.238 29 I HN 0.558 8.778 8.210 0.017 0.000 0.420 30 E N 4.780 124.968 120.200 -0.021 0.000 2.259 30 E HA 0.411 4.888 4.350 -0.023 -0.142 0.281 30 E C -0.807 175.749 176.600 -0.072 0.000 1.027 30 E CA -1.392 54.987 56.400 -0.034 0.000 0.838 30 E CB 1.922 31.608 29.700 -0.024 0.000 1.066 30 E HN -0.242 8.321 8.360 -0.015 -0.212 0.401 31 V N 0.070 119.946 119.914 -0.064 0.000 2.769 31 V HA 0.455 4.499 4.120 -0.126 0.000 0.312 31 V C -1.855 174.188 176.094 -0.086 0.000 1.058 31 V CA -2.369 59.877 62.300 -0.091 0.000 0.952 31 V CB 2.127 33.905 31.823 -0.076 0.000 1.019 31 V HN 0.508 8.672 8.190 -0.045 0.000 0.445 32 V N 2.224 122.073 119.914 -0.108 0.000 2.349 32 V HA 0.375 4.591 4.120 -0.075 -0.141 0.284 32 V C -1.088 174.932 176.094 -0.123 0.000 1.014 32 V CA -1.322 60.921 62.300 -0.095 0.000 0.826 32 V CB 1.885 33.659 31.823 -0.081 0.000 1.009 32 V HN 0.218 8.330 8.190 -0.131 0.000 0.431 33 C N 8.836 128.067 119.300 -0.115 0.000 2.227 33 C HA 0.084 4.422 4.460 -0.203 0.000 0.333 33 C C -0.836 174.060 174.990 -0.157 0.000 1.145 33 C CA -0.145 58.781 59.018 -0.154 0.000 1.643 33 C CB -0.480 27.187 27.740 -0.122 0.000 2.185 33 C HN 1.310 9.384 8.230 -0.085 0.105 0.497 34 N N 8.328 126.905 118.700 -0.205 0.000 2.402 34 N HA -0.047 4.615 4.740 -0.130 0.000 0.259 34 N C -1.106 174.265 175.510 -0.232 0.000 1.167 34 N CA 1.154 54.090 53.050 -0.189 0.000 0.949 34 N CB 0.293 38.659 38.487 -0.201 0.000 1.212 34 N HN 0.303 8.538 8.380 -0.242 0.000 0.493 35 D N 4.117 124.430 120.400 -0.145 0.000 2.451 35 D HA 0.105 4.593 4.640 -0.253 0.000 0.259 35 D C 0.592 176.854 176.300 -0.064 0.000 1.201 35 D CA -0.747 53.182 54.000 -0.119 0.000 1.028 35 D CB 0.973 41.788 40.800 0.025 0.000 1.095 35 D HN -0.180 8.135 8.370 -0.093 0.000 0.539 36 R N -2.045 118.459 120.500 0.006 0.000 2.694 36 R HA 0.181 4.523 4.340 0.004 0.000 0.334 36 R C -0.499 175.836 176.300 0.058 0.000 1.143 36 R CA -0.130 55.991 56.100 0.035 0.000 1.073 36 R CB -0.482 29.857 30.300 0.065 0.000 1.366 36 R HN 0.502 8.811 8.270 0.065 0.000 0.577 37 L N -2.262 118.994 121.223 0.055 0.000 2.515 37 L HA 0.059 4.429 4.340 0.049 0.000 0.223 37 L C 0.744 177.627 176.870 0.022 0.000 1.079 37 L CA 0.626 55.494 54.840 0.047 0.000 0.857 37 L CB 0.424 42.518 42.059 0.057 0.000 1.050 37 L HN -0.420 7.917 8.230 0.045 -0.081 0.476 38 G N -2.027 106.780 108.800 0.011 0.000 2.612 38 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.200 38 G HA3 -0.318 3.644 3.960 0.004 0.000 0.200 38 G C -0.914 173.984 174.900 -0.004 0.000 1.053 38 G CA -0.303 44.798 45.100 0.002 0.000 0.707 38 G HN 0.045 8.340 8.290 0.008 0.000 0.497 39 K N 3.082 123.482 120.400 0.000 0.000 2.156 39 K HA 0.203 4.518 4.320 -0.007 0.000 0.271 39 K C -0.617 175.977 176.600 -0.009 0.000 0.995 39 K CA -0.962 55.322 56.287 -0.004 0.000 0.890 39 K CB 1.075 33.575 32.500 0.000 0.000 1.073 39 K HN 0.020 8.222 8.250 0.007 0.052 0.454 40 K N 1.934 122.323 120.400 -0.018 0.000 2.149 40 K HA 0.074 4.509 4.320 -0.041 -0.139 0.245 40 K C -0.260 176.328 176.600 -0.021 0.000 1.024 40 K CA -0.150 56.119 56.287 -0.030 0.000 0.899 40 K CB 1.022 33.501 32.500 -0.036 0.000 1.038 40 K HN 0.143 8.383 8.250 -0.016 0.000 0.496 41 V N 2.421 122.317 119.914 -0.030 0.000 2.482 41 V HA 0.176 4.290 4.120 -0.010 0.000 0.295 41 V C -1.657 174.419 176.094 -0.030 0.000 1.026 41 V CA -1.003 61.286 62.300 -0.018 0.000 0.856 41 V CB 2.479 34.301 31.823 -0.001 0.000 1.001 41 V HN 0.012 8.173 8.190 -0.048 0.000 0.424 42 R N 6.879 127.366 120.500 -0.022 0.000 2.598 42 R HA 0.897 5.404 4.340 -0.039 -0.190 0.279 42 R C -0.606 175.683 176.300 -0.018 0.000 0.984 42 R CA -0.952 55.132 56.100 -0.026 0.000 0.999 42 R CB 2.441 32.727 30.300 -0.022 0.000 1.114 42 R HN 0.315 8.576 8.270 -0.015 0.000 0.493 43 V N 1.549 121.451 119.914 -0.021 0.000 3.087 43 V HA 0.228 4.344 4.120 -0.007 0.000 0.306 43 V C -1.882 174.205 176.094 -0.012 0.000 1.187 43 V CA -1.112 61.181 62.300 -0.012 0.000 0.999 43 V CB 4.796 36.615 31.823 -0.007 0.000 1.049 43 V HN 0.472 8.644 8.190 -0.030 0.000 0.431 44 K N 2.988 123.385 120.400 -0.005 0.000 2.235 44 K HA 0.348 4.665 4.320 -0.005 0.000 0.266 44 K C -0.459 176.142 176.600 0.001 0.000 0.980 44 K CA -0.988 55.297 56.287 -0.003 0.000 0.849 44 K CB 0.869 33.369 32.500 -0.001 0.000 1.098 44 K HN 0.217 8.465 8.250 -0.003 0.000 0.445 45 C N 1.067 120.370 119.300 0.005 0.000 3.332 45 C HA 0.337 4.802 4.460 0.009 0.000 0.329 45 C C -2.388 172.612 174.990 0.017 0.000 1.434 45 C CA -2.173 56.852 59.018 0.011 0.000 1.314 45 C CB 2.892 30.642 27.740 0.017 0.000 1.664 45 C HN 0.090 8.323 8.230 0.004 0.000 0.457 46 N N -0.793 117.920 118.700 0.022 0.000 2.457 46 N HA 0.740 5.650 4.740 0.025 -0.155 0.290 46 N C 1.726 177.258 175.510 0.036 0.000 1.232 46 N CA -0.944 52.121 53.050 0.025 0.000 0.852 46 N CB 3.745 42.244 38.487 0.020 0.000 1.313 46 N HN -0.060 8.499 8.380 0.021 -0.166 0.522 47 T N -1.664 112.913 114.554 0.039 0.000 3.007 47 T HA -0.255 4.133 4.350 0.063 0.000 0.270 47 T C 0.917 175.641 174.700 0.041 0.000 1.107 47 T CA 3.845 65.973 62.100 0.048 0.000 1.118 47 T CB -0.046 68.848 68.868 0.044 0.000 0.889 47 T HN 0.583 8.843 8.240 0.034 0.000 0.506 48 D N 0.740 121.159 120.400 0.031 0.000 2.219 48 D HA -0.178 4.477 4.640 0.024 0.000 0.205 48 D C -0.690 175.629 176.300 0.033 0.000 0.970 48 D CA 1.853 55.869 54.000 0.027 0.000 0.851 48 D CB 0.281 41.093 40.800 0.020 0.000 0.943 48 D HN 0.103 8.454 8.370 0.028 0.036 0.488 49 D N -0.049 120.373 120.400 0.037 0.000 2.277 49 D HA 0.134 4.795 4.640 0.035 0.000 0.249 49 D C 0.033 176.374 176.300 0.068 0.000 1.134 49 D CA -0.120 53.905 54.000 0.042 0.000 0.863 49 D CB 0.689 41.509 40.800 0.033 0.000 1.143 49 D HN -0.442 7.808 8.370 0.036 0.142 0.458 50 T N -1.443 113.157 114.554 0.077 0.000 2.788 50 T HA 0.040 4.466 4.350 0.126 0.000 0.280 50 T C 1.157 175.946 174.700 0.149 0.000 0.984 50 T CA -1.580 60.591 62.100 0.117 0.000 0.972 50 T CB 1.623 70.560 68.868 0.115 0.000 1.039 50 T HN 0.096 8.374 8.240 0.063 0.000 0.530 51 I N 1.208 121.906 120.570 0.214 0.000 2.145 51 I HA -0.445 3.845 4.170 0.200 0.000 0.244 51 I C 1.840 178.079 176.117 0.203 0.000 1.075 51 I CA 3.047 64.486 61.300 0.232 0.000 1.332 51 I CB -1.625 36.575 38.000 0.333 0.000 1.033 51 I HN -0.110 8.249 8.210 0.248 0.000 0.410 52 G N -0.791 108.145 108.800 0.225 0.000 2.514 52 G HA2 -0.473 3.724 3.960 0.394 0.000 0.217 52 G HA3 -0.473 3.634 3.960 0.244 0.000 0.217 52 G C 1.103 176.082 174.900 0.132 0.000 1.198 52 G CA 2.507 47.761 45.100 0.257 0.000 0.780 52 G HN 0.045 8.482 8.290 0.229 -0.009 0.565 53 D N 2.313 122.744 120.400 0.051 0.000 2.133 53 D HA -0.251 4.332 4.640 -0.095 0.000 0.195 53 D C 2.281 178.596 176.300 0.025 0.000 0.997 53 D CA 3.638 57.632 54.000 -0.011 0.000 0.840 53 D CB -0.161 40.639 40.800 -0.000 0.000 0.947 53 D HN -0.825 7.587 8.370 0.069 0.000 0.452 54 L N 0.482 121.745 121.223 0.066 0.000 1.994 54 L HA -0.332 4.032 4.340 0.040 0.000 0.208 54 L C 1.134 178.053 176.870 0.081 0.000 1.071 54 L CA 3.072 57.950 54.840 0.062 0.000 0.745 54 L CB -0.309 41.790 42.059 0.067 0.000 0.892 54 L HN 0.328 8.427 8.230 0.088 0.183 0.431 55 K N -1.109 119.370 120.400 0.131 0.000 2.089 55 K HA -0.536 3.858 4.320 0.125 0.000 0.210 55 K C 2.403 179.125 176.600 0.202 0.000 1.048 55 K CA 4.028 60.421 56.287 0.177 0.000 0.926 55 K CB -0.469 32.185 32.500 0.257 0.000 0.714 55 K HN 0.692 8.905 8.250 0.151 0.128 0.448 56 K N -1.160 119.353 120.400 0.188 0.000 2.020 56 K HA -0.402 4.085 4.320 0.278 0.000 0.212 56 K C 2.412 179.058 176.600 0.076 0.000 1.050 56 K CA 3.600 59.960 56.287 0.122 0.000 0.929 56 K CB -0.229 32.209 32.500 -0.105 0.000 0.714 56 K HN -0.075 8.198 8.250 0.157 0.071 0.443 57 L N -1.240 120.007 121.223 0.040 0.000 1.970 57 L HA -0.437 3.910 4.340 0.011 0.000 0.212 57 L C 2.030 178.927 176.870 0.045 0.000 1.071 57 L CA 2.964 57.819 54.840 0.026 0.000 0.751 57 L CB -0.369 41.698 42.059 0.014 0.000 0.889 57 L HN -0.570 7.610 8.230 0.032 0.069 0.432 58 I N -0.912 119.693 120.570 0.058 0.000 2.091 58 I HA -0.724 3.472 4.170 0.043 0.000 0.240 58 I C 1.659 177.825 176.117 0.082 0.000 1.046 58 I CA 4.692 66.030 61.300 0.064 0.000 1.306 58 I CB -0.479 37.560 38.000 0.066 0.000 1.018 58 I HN 0.112 8.358 8.210 0.060 0.000 0.404 59 A N -2.284 120.605 122.820 0.114 0.000 2.024 59 A HA -0.156 4.225 4.320 0.101 0.000 0.220 59 A C 2.349 179.977 177.584 0.074 0.000 1.164 59 A CA 2.745 54.849 52.037 0.112 0.000 0.643 59 A CB -0.811 18.292 19.000 0.172 0.000 0.806 59 A HN 0.607 8.734 8.150 0.140 0.107 0.451 60 A N -2.094 120.764 122.820 0.063 0.000 1.930 60 A HA -0.265 4.077 4.320 0.036 0.000 0.215 60 A C 2.028 179.627 177.584 0.024 0.000 1.176 60 A CA 2.213 54.271 52.037 0.036 0.000 0.632 60 A CB -0.483 18.529 19.000 0.020 0.000 0.819 60 A HN -0.118 7.906 8.150 0.069 0.168 0.445 61 Q N -1.834 117.982 119.800 0.027 0.000 2.020 61 Q HA -0.167 4.181 4.340 0.013 0.000 0.198 61 Q C 2.640 178.652 176.000 0.020 0.000 0.974 61 Q CA 2.427 58.242 55.803 0.019 0.000 0.829 61 Q CB 0.555 29.304 28.738 0.019 0.000 0.894 61 Q HN 0.359 8.438 8.270 0.035 0.213 0.433 62 T N -6.327 108.246 114.554 0.031 0.000 2.812 62 T HA -0.129 4.232 4.350 0.019 0.000 0.264 62 T C 1.342 176.041 174.700 -0.001 0.000 1.042 62 T CA 1.142 63.257 62.100 0.025 0.000 1.140 62 T CB 1.316 70.220 68.868 0.060 0.000 0.870 62 T HN 0.499 8.644 8.240 0.045 0.122 0.445 63 G N 1.376 110.179 108.800 0.005 0.000 2.255 63 G HA2 -0.234 3.724 3.960 0.006 0.000 0.196 63 G HA3 -0.234 3.713 3.960 -0.020 0.000 0.196 63 G C -0.743 174.146 174.900 -0.019 0.000 0.998 63 G CA -0.330 44.766 45.100 -0.007 0.000 0.656 63 G HN 0.185 8.349 8.290 0.026 0.141 0.490 64 T N -0.817 113.717 114.554 -0.034 0.000 2.667 64 T HA -0.163 4.123 4.350 -0.106 0.000 0.305 64 T C -0.485 174.228 174.700 0.022 0.000 1.022 64 T CA -0.046 62.017 62.100 -0.061 0.000 0.995 64 T CB 0.779 69.574 68.868 -0.122 0.000 1.026 64 T HN -0.665 7.506 8.240 -0.022 0.056 0.527 65 R N 0.624 121.132 120.500 0.013 0.000 2.349 65 R HA 0.078 4.478 4.340 0.100 0.000 0.299 65 R C 1.611 177.954 176.300 0.071 0.000 1.027 65 R CA -0.478 55.647 56.100 0.041 0.000 0.958 65 R CB 0.605 30.879 30.300 -0.042 0.000 1.047 65 R HN 0.241 8.494 8.270 -0.028 0.000 0.468 66 W N 4.969 126.295 121.300 0.044 0.000 2.387 66 W HA -0.260 4.435 4.660 0.057 0.000 0.272 66 W C -0.925 175.635 176.519 0.068 0.000 1.224 66 W CA 2.239 59.617 57.345 0.054 0.000 1.210 66 W CB -0.490 28.995 29.460 0.043 0.000 1.125 66 W HN 0.717 9.154 8.180 0.428 0.000 0.572 67 N N -3.470 114.784 118.700 -0.743 0.000 2.268 67 N HA -0.008 4.171 4.740 -0.934 0.000 0.204 67 N C -0.442 174.888 175.510 -0.300 0.000 1.124 67 N CA 0.315 52.895 53.050 -0.783 0.000 0.838 67 N CB -0.279 37.705 38.487 -0.840 0.000 0.994 67 N HN -0.146 7.840 8.380 -0.586 0.042 0.489 68 K N -0.570 119.753 120.400 -0.130 0.000 2.972 68 K HA 0.265 4.577 4.320 -0.014 0.000 0.209 68 K C -2.267 174.422 176.600 0.150 0.000 1.128 68 K CA -0.256 56.034 56.287 0.004 0.000 1.024 68 K CB 0.945 33.443 32.500 -0.004 0.000 0.754 68 K HN 0.244 8.230 8.250 -0.090 0.209 0.454 69 I N -0.253 120.376 120.570 0.099 0.000 2.478 69 I HA 0.469 4.902 4.170 0.170 -0.161 0.287 69 I C -1.324 174.829 176.117 0.061 0.000 1.042 69 I CA -1.109 60.265 61.300 0.124 0.000 1.067 69 I CB 3.292 41.380 38.000 0.146 0.000 1.233 69 I HN -0.596 7.629 8.210 0.025 0.000 0.431 70 V N 7.392 127.322 119.914 0.027 0.000 2.487 70 V HA 0.221 4.376 4.120 0.059 0.000 0.298 70 V C -1.897 174.170 176.094 -0.045 0.000 1.028 70 V CA -2.173 60.153 62.300 0.043 0.000 0.860 70 V CB 3.732 35.616 31.823 0.101 0.000 0.991 70 V HN 1.212 9.280 8.190 -0.011 0.115 0.427 71 L N 7.983 129.159 121.223 -0.078 0.000 2.280 71 L HA 0.487 4.789 4.340 -0.360 -0.178 0.287 71 L C -1.067 175.624 176.870 -0.297 0.000 1.023 71 L CA -1.421 53.231 54.840 -0.312 0.000 0.819 71 L CB 0.005 41.789 42.059 -0.459 0.000 1.212 71 L HN 0.523 8.757 8.230 0.008 0.000 0.420 72 K N 2.184 122.436 120.400 -0.247 0.000 2.328 72 K HA 0.793 5.388 4.320 0.188 -0.162 0.246 72 K C -1.628 174.941 176.600 -0.053 0.000 0.955 72 K CA -1.940 54.349 56.287 0.004 0.000 0.817 72 K CB 3.906 36.526 32.500 0.199 0.000 1.208 72 K HN 0.489 8.535 8.250 -0.339 0.000 0.432 73 K N 1.077 121.598 120.400 0.203 0.000 2.616 73 K HA 0.326 4.731 4.320 0.142 0.000 0.241 73 K C -0.396 176.466 176.600 0.438 0.000 0.961 73 K CA -0.807 55.639 56.287 0.265 0.000 0.942 73 K CB 0.785 33.484 32.500 0.332 0.000 1.153 73 K HN -0.083 8.370 8.250 0.340 0.000 0.452 74 W N 2.975 124.339 121.300 0.107 0.000 1.577 74 W HA -0.435 4.304 4.660 0.133 0.000 0.285 74 W C -1.293 175.365 176.519 0.231 0.000 1.832 74 W CA 3.939 61.377 57.345 0.154 0.000 2.205 74 W CB -1.559 27.989 29.460 0.147 0.000 0.979 74 W HN 0.555 8.845 8.180 0.183 0.000 0.446 75 Y N -1.490 119.024 120.300 0.356 0.000 2.810 75 Y HA 0.134 4.798 4.550 0.189 0.000 0.244 75 Y C -1.945 174.071 175.900 0.194 0.000 1.092 75 Y CA -0.142 58.094 58.100 0.227 0.000 1.130 75 Y CB 1.618 40.203 38.460 0.209 0.000 1.219 75 Y HN -0.101 8.506 8.280 0.574 0.017 0.616 76 T N 3.599 118.333 114.554 0.301 0.000 2.807 76 T HA 0.243 4.725 4.350 0.219 0.000 0.279 76 T C -1.673 173.196 174.700 0.282 0.000 0.993 76 T CA -0.398 61.851 62.100 0.248 0.000 0.970 76 T CB 2.399 71.392 68.868 0.207 0.000 0.950 76 T HN -0.398 7.923 8.240 0.326 0.115 0.441 77 I N 5.139 125.840 120.570 0.218 0.000 2.385 77 I HA -0.003 4.364 4.170 0.328 0.000 0.294 77 I C -0.808 175.500 176.117 0.318 0.000 0.988 77 I CA 0.020 61.480 61.300 0.267 0.000 1.265 77 I CB 1.136 39.228 38.000 0.153 0.000 1.388 77 I HN 0.383 8.692 8.210 0.165 0.000 0.480 78 F N 8.271 128.306 119.950 0.142 0.000 2.404 78 F HA 0.326 5.116 4.527 0.439 0.000 0.354 78 F C 0.153 176.090 175.800 0.228 0.000 1.122 78 F CA -1.262 56.888 58.000 0.251 0.000 1.080 78 F CB 0.774 39.859 39.000 0.142 0.000 1.131 78 F HN -0.197 8.467 8.300 0.607 0.000 0.471 79 K N 4.240 124.857 120.400 0.361 0.000 2.155 79 K HA -0.008 4.423 4.320 0.185 0.000 0.237 79 K C 0.352 177.139 176.600 0.312 0.000 1.040 79 K CA -0.081 56.361 56.287 0.259 0.000 0.912 79 K CB 0.614 33.209 32.500 0.158 0.000 1.137 79 K HN 0.380 8.838 8.250 0.347 0.000 0.498 80 D N -3.932 116.610 120.400 0.236 0.000 2.340 80 D HA -0.064 4.746 4.640 0.283 0.000 0.217 80 D C -0.509 175.961 176.300 0.283 0.000 1.081 80 D CA 1.361 55.518 54.000 0.261 0.000 0.842 80 D CB -0.173 40.778 40.800 0.252 0.000 0.934 80 D HN 0.306 8.755 8.370 0.133 0.000 0.511 81 H N -4.520 114.614 119.070 0.107 0.000 2.755 81 H HA 0.175 4.773 4.556 0.070 0.000 0.273 81 H C -0.814 174.527 175.328 0.022 0.000 1.055 81 H CA -0.881 55.204 56.048 0.062 0.000 1.191 81 H CB 0.647 30.436 29.762 0.044 0.000 1.536 81 H HN -0.537 7.974 8.280 0.504 0.071 0.529 82 V N 3.356 123.363 119.914 0.155 0.000 2.347 82 V HA 0.200 4.161 4.120 -0.265 0.000 0.280 82 V C -0.423 175.693 176.094 0.036 0.000 1.021 82 V CA -1.180 61.063 62.300 -0.095 0.000 0.847 82 V CB 0.867 32.555 31.823 -0.225 0.000 0.990 82 V HN -0.857 7.487 8.190 0.335 0.048 0.444 83 S N 7.666 123.352 115.700 -0.023 0.000 2.671 83 S HA 0.153 4.708 4.470 0.141 0.000 0.272 83 S C 0.538 175.216 174.600 0.129 0.000 1.174 83 S CA -0.783 57.461 58.200 0.074 0.000 1.004 83 S CB 1.778 64.999 63.200 0.035 0.000 1.077 83 S HN -0.171 8.203 8.310 -0.105 -0.127 0.553 84 L N -1.466 119.857 121.223 0.165 0.000 2.240 84 L HA 0.015 4.575 4.340 0.367 0.000 0.211 84 L C 2.150 179.102 176.870 0.136 0.000 1.106 84 L CA 0.221 55.190 54.840 0.214 0.000 0.793 84 L CB -1.593 40.564 42.059 0.164 0.000 0.927 84 L HN 0.545 8.853 8.230 0.131 0.000 0.446 85 G N -1.738 107.100 108.800 0.064 0.000 2.470 85 G HA2 -0.318 3.668 3.960 0.045 0.000 0.220 85 G HA3 -0.318 3.649 3.960 0.012 0.000 0.220 85 G C 0.461 175.356 174.900 -0.008 0.000 1.121 85 G CA 1.988 47.106 45.100 0.029 0.000 0.766 85 G HN -0.328 7.979 8.290 0.055 0.016 0.553 86 D N -0.184 120.176 120.400 -0.066 0.000 2.216 86 D HA 0.009 4.572 4.640 -0.129 0.000 0.208 86 D C 0.717 176.924 176.300 -0.155 0.000 0.960 86 D CA 1.591 55.483 54.000 -0.179 0.000 0.861 86 D CB 0.324 40.906 40.800 -0.364 0.000 0.985 86 D HN -0.365 7.820 8.370 -0.062 0.148 0.493 87 Y N -2.558 117.744 120.300 0.004 0.000 2.511 87 Y HA 0.003 4.538 4.550 -0.026 0.000 0.279 87 Y C -0.492 175.443 175.900 0.058 0.000 1.157 87 Y CA -0.259 57.853 58.100 0.021 0.000 1.300 87 Y CB 0.434 38.951 38.460 0.094 0.000 1.052 87 Y HN -0.818 7.412 8.280 0.072 0.093 0.529 88 E N -3.920 116.390 120.200 0.184 0.000 2.660 88 E HA -0.425 4.003 4.350 0.107 -0.013 0.260 88 E C -0.524 176.176 176.600 0.167 0.000 1.122 88 E CA 1.240 57.723 56.400 0.138 0.000 0.755 88 E CB -1.748 28.014 29.700 0.103 0.000 1.345 88 E HN 0.009 8.281 8.360 0.132 0.168 0.421 89 I N -2.578 118.113 120.570 0.201 0.000 2.989 89 I HA -0.393 3.875 4.170 0.163 0.000 0.311 89 I C -0.166 176.027 176.117 0.127 0.000 1.221 89 I CA 1.449 62.842 61.300 0.156 0.000 1.449 89 I CB 0.154 38.238 38.000 0.140 0.000 1.325 89 I HN -0.886 7.447 8.210 0.255 0.030 0.557 90 H N 4.767 123.878 119.070 0.068 0.000 2.472 90 H HA 0.094 4.678 4.556 0.047 0.000 0.335 90 H C -0.558 174.792 175.328 0.037 0.000 1.136 90 H CA -1.593 54.483 56.048 0.048 0.000 1.264 90 H CB 2.446 32.233 29.762 0.040 0.000 1.486 90 H HN -0.320 8.036 8.280 0.127 0.000 0.517 91 D N 4.066 124.509 120.400 0.072 0.000 2.356 91 D HA -0.417 4.333 4.640 -0.074 -0.154 0.272 91 D C 0.437 176.654 176.300 -0.137 0.000 1.337 91 D CA 0.537 54.527 54.000 -0.016 0.000 0.970 91 D CB -1.231 39.620 40.800 0.084 0.000 1.092 91 D HN 0.235 8.744 8.370 0.231 0.000 0.516 92 G N 5.059 113.649 108.800 -0.349 0.000 2.155 92 G HA2 -0.368 3.728 3.960 -0.136 0.000 0.135 92 G HA3 -0.368 3.563 3.960 -0.048 0.000 0.135 92 G C -1.780 172.839 174.900 -0.468 0.000 1.023 92 G CA -0.365 44.577 45.100 -0.264 0.000 0.688 92 G HN 0.779 8.808 8.290 -0.309 0.075 0.499 93 M N 1.193 120.437 119.600 -0.593 0.000 2.146 93 M HA -0.042 4.257 4.480 -0.302 0.000 0.352 93 M C -1.540 174.662 176.300 -0.163 0.000 1.343 93 M CA 0.118 55.202 55.300 -0.360 0.000 1.115 93 M CB 1.214 33.656 32.600 -0.265 0.000 1.657 93 M HN -0.589 7.389 8.290 -0.520 0.000 0.471 94 N N 7.237 125.892 118.700 -0.075 0.000 2.408 94 N HA 0.271 5.100 4.740 -0.104 -0.151 0.257 94 N C -1.196 174.254 175.510 -0.101 0.000 1.064 94 N CA 0.512 53.516 53.050 -0.077 0.000 0.952 94 N CB 0.973 39.441 38.487 -0.032 0.000 1.093 94 N HN 0.463 8.837 8.380 -0.010 0.000 0.490 95 L N 3.275 124.389 121.223 -0.181 0.000 2.333 95 L HA 0.325 4.544 4.340 -0.202 0.000 0.269 95 L C -1.348 175.324 176.870 -0.329 0.000 1.010 95 L CA -0.899 53.782 54.840 -0.265 0.000 0.818 95 L CB 3.038 44.858 42.059 -0.399 0.000 1.306 95 L HN 0.742 8.858 8.230 -0.189 0.000 0.430 96 E N 1.625 121.588 120.200 -0.394 0.000 2.166 96 E HA 0.040 4.061 4.350 -0.549 0.000 0.279 96 E C -1.251 174.809 176.600 -0.899 0.000 1.095 96 E CA -0.377 55.638 56.400 -0.641 0.000 0.888 96 E CB 0.313 29.649 29.700 -0.607 0.000 1.041 96 E HN 0.442 8.607 8.360 -0.325 0.000 0.414 97 L N 7.956 128.688 121.223 -0.818 0.000 2.290 97 L HA 0.316 4.449 4.340 -0.567 -0.134 0.284 97 L C -2.092 174.233 176.870 -0.907 0.000 1.078 97 L CA -0.610 53.808 54.840 -0.703 0.000 0.815 97 L CB 0.975 42.757 42.059 -0.460 0.000 1.162 97 L HN -0.041 7.699 8.230 -0.657 0.096 0.435 98 Y N 4.749 124.781 120.300 -0.447 0.000 2.512 98 Y HA 0.183 4.399 4.550 -0.557 0.000 0.348 98 Y C -1.599 174.050 175.900 -0.418 0.000 0.990 98 Y CA -2.650 55.180 58.100 -0.451 0.000 1.033 98 Y CB 4.080 42.406 38.460 -0.224 0.000 1.259 98 Y HN 0.482 8.541 8.280 -0.368 0.000 0.461 99 Y N -0.834 119.548 120.300 0.135 0.000 2.360 99 Y HA 0.447 5.250 4.550 0.034 -0.232 0.337 99 Y C 0.161 176.072 175.900 0.019 0.000 1.039 99 Y CA -2.077 56.052 58.100 0.049 0.000 1.109 99 Y CB 1.426 39.903 38.460 0.028 0.000 1.201 99 Y HN 0.128 8.399 8.280 -0.014 0.000 0.458 100 Q N 0.000 119.890 119.800 0.150 0.000 2.315 100 Q HA 0.000 4.362 4.340 0.037 0.000 0.214 100 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 100 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 100 Q HN 0.000 8.244 8.270 0.156 0.120 0.481