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 1sap_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRVGKMV SFTYDDNGKT GRGAVSEKDA DATA SEQUENCE PKELLDMLAR AEREKK 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 0.604 120.513 119.914 -0.008 0.000 3.172 2 V HA 0.248 4.357 4.120 -0.018 0.000 0.343 2 V C -0.710 175.367 176.094 -0.028 0.000 1.429 2 V CA -0.382 61.907 62.300 -0.018 0.000 1.149 2 V CB 1.000 32.811 31.823 -0.020 0.000 1.106 2 V HN -0.244 7.942 8.190 -0.007 0.000 0.526 3 K N -0.814 119.576 120.400 -0.016 0.000 2.187 3 K HA -0.089 4.208 4.320 -0.039 0.000 0.247 3 K C -1.120 175.469 176.600 -0.018 0.000 1.019 3 K CA -0.388 55.887 56.287 -0.019 0.000 0.893 3 K CB 0.879 33.382 32.500 0.004 0.000 1.025 3 K HN -0.569 7.612 8.250 -0.006 0.066 0.500 4 V N 2.352 122.245 119.914 -0.034 0.000 2.353 4 V HA 0.032 4.114 4.120 -0.063 0.000 0.264 4 V C -0.648 175.538 176.094 0.152 0.000 1.049 4 V CA -0.429 61.842 62.300 -0.048 0.000 0.896 4 V CB 0.014 31.665 31.823 -0.286 0.000 1.025 4 V HN 0.684 8.743 8.190 -0.040 0.107 0.475 5 K N 8.454 128.948 120.400 0.156 0.000 2.298 5 K HA 0.402 5.095 4.320 0.235 -0.232 0.280 5 K C -0.460 176.369 176.600 0.382 0.000 1.032 5 K CA 0.757 57.177 56.287 0.223 0.000 0.958 5 K CB 0.613 33.176 32.500 0.105 0.000 0.978 5 K HN 0.066 8.365 8.250 0.081 0.000 0.472 6 F N 0.237 120.208 119.950 0.036 0.000 4.097 6 F HA 0.427 4.983 4.527 0.048 0.000 0.333 6 F C -2.745 173.065 175.800 0.016 0.000 1.071 6 F CA -1.644 56.385 58.000 0.049 0.000 0.846 6 F CB 1.018 40.089 39.000 0.118 0.000 1.785 6 F HN 0.613 9.193 8.300 0.230 -0.143 0.510 7 K N -1.477 118.775 120.400 -0.247 0.000 2.501 7 K HA 0.587 4.867 4.320 -0.334 -0.160 0.252 7 K C -2.614 173.800 176.600 -0.311 0.000 0.934 7 K CA -0.529 55.585 56.287 -0.288 0.000 0.797 7 K CB 3.323 35.778 32.500 -0.075 0.000 1.270 7 K HN -0.046 8.249 8.250 0.075 0.000 0.431 8 Y N 5.308 125.341 120.300 -0.445 0.000 2.741 8 Y HA 0.120 4.594 4.550 -0.126 0.000 0.339 8 Y C -1.147 174.654 175.900 -0.165 0.000 1.226 8 Y CA 0.911 58.855 58.100 -0.260 0.000 1.072 8 Y CB 4.294 42.569 38.460 -0.307 0.000 1.331 8 Y HN 0.532 8.654 8.280 -0.263 0.000 0.453 9 K N 1.781 121.813 120.400 -0.613 0.000 2.960 9 K HA -0.425 3.655 4.320 -0.401 0.000 0.259 9 K C -0.107 176.381 176.600 -0.188 0.000 1.025 9 K CA 0.703 56.806 56.287 -0.306 0.000 0.756 9 K CB -2.760 29.725 32.500 -0.024 0.000 1.221 9 K HN 0.877 8.109 8.250 -1.697 0.000 0.483 10 G N -3.829 104.848 108.800 -0.206 0.000 2.249 10 G HA2 -0.330 3.553 3.960 -0.129 0.000 0.273 10 G HA3 -0.330 3.562 3.960 -0.113 0.000 0.273 10 G C -1.321 173.519 174.900 -0.101 0.000 1.036 10 G CA -0.094 44.926 45.100 -0.132 0.000 0.824 10 G HN 0.130 8.213 8.290 -0.279 0.039 0.504 11 E N -2.031 118.102 120.200 -0.111 0.000 2.435 11 E HA 0.135 4.439 4.350 -0.077 0.000 0.272 11 E C -2.058 174.465 176.600 -0.128 0.000 1.031 11 E CA -1.786 54.557 56.400 -0.095 0.000 0.872 11 E CB 2.657 32.312 29.700 -0.075 0.000 1.588 11 E HN 0.070 8.217 8.360 -0.139 0.130 0.460 12 E N 0.211 120.344 120.200 -0.111 0.000 2.383 12 E HA -0.012 4.373 4.350 -0.157 -0.129 0.264 12 E C -0.722 175.755 176.600 -0.206 0.000 1.050 12 E CA 0.690 57.007 56.400 -0.138 0.000 0.896 12 E CB 0.795 30.450 29.700 -0.075 0.000 0.982 12 E HN 0.187 8.497 8.360 -0.084 0.000 0.424 13 K N 2.960 123.153 120.400 -0.346 0.000 2.468 13 K HA 0.343 4.520 4.320 -0.239 0.000 0.252 13 K C -2.476 173.997 176.600 -0.212 0.000 0.932 13 K CA -1.347 54.674 56.287 -0.444 0.000 0.794 13 K CB 3.740 35.683 32.500 -0.929 0.000 1.241 13 K HN 0.590 8.510 8.250 -0.359 0.115 0.428 14 E N 3.706 123.892 120.200 -0.023 0.000 2.176 14 E HA 0.523 5.176 4.350 0.184 -0.192 0.267 14 E C -1.511 175.172 176.600 0.139 0.000 0.893 14 E CA -1.641 54.823 56.400 0.107 0.000 0.761 14 E CB 2.331 32.059 29.700 0.046 0.000 1.133 14 E HN 0.084 8.407 8.360 -0.062 0.000 0.409 15 V N 3.963 123.984 119.914 0.177 0.000 2.656 15 V HA 0.283 4.462 4.120 0.098 0.000 0.307 15 V C -1.856 174.260 176.094 0.036 0.000 1.051 15 V CA -2.265 60.098 62.300 0.105 0.000 0.893 15 V CB 4.483 36.362 31.823 0.093 0.000 0.999 15 V HN 0.683 8.875 8.190 0.201 0.118 0.426 16 D N 5.115 125.540 120.400 0.041 0.000 2.253 16 D HA 0.177 4.814 4.640 -0.004 0.000 0.249 16 D C 0.622 176.927 176.300 0.007 0.000 1.049 16 D CA -0.895 53.114 54.000 0.014 0.000 0.929 16 D CB 2.357 43.170 40.800 0.023 0.000 1.176 16 D HN 0.307 8.717 8.370 0.066 0.000 0.437 17 T N 4.542 119.085 114.554 -0.019 0.000 2.721 17 T HA -0.366 3.959 4.350 -0.041 0.000 0.268 17 T C 1.718 176.419 174.700 0.002 0.000 1.038 17 T CA 3.505 65.591 62.100 -0.024 0.000 1.145 17 T CB -0.548 68.301 68.868 -0.032 0.000 0.858 17 T HN 0.405 8.630 8.240 -0.025 0.000 0.459 18 S N 2.216 117.923 115.700 0.012 0.000 2.407 18 S HA -0.341 4.137 4.470 0.013 0.000 0.235 18 S C 0.931 175.552 174.600 0.035 0.000 1.036 18 S CA 3.039 61.251 58.200 0.020 0.000 1.013 18 S CB -0.529 62.685 63.200 0.023 0.000 0.820 18 S HN 0.166 8.860 8.310 0.010 -0.378 0.476 19 K N -1.267 119.167 120.400 0.057 0.000 2.361 19 K HA 0.117 4.478 4.320 0.070 0.000 0.194 19 K C -0.525 176.134 176.600 0.099 0.000 1.032 19 K CA -0.441 55.900 56.287 0.091 0.000 1.048 19 K CB 1.014 33.605 32.500 0.153 0.000 0.842 19 K HN -0.334 7.820 8.250 0.056 0.130 0.526 20 I N 0.204 120.815 120.570 0.069 0.000 2.496 20 I HA -0.378 3.880 4.170 0.146 0.000 0.285 20 I C -0.669 175.479 176.117 0.052 0.000 1.080 20 I CA 1.426 62.768 61.300 0.069 0.000 1.404 20 I CB 0.011 37.999 38.000 -0.020 0.000 1.403 20 I HN -0.315 7.782 8.210 0.038 0.136 0.539 21 K N 7.534 127.978 120.400 0.074 0.000 2.262 21 K HA 0.054 4.394 4.320 0.032 0.000 0.200 21 K C -0.021 176.629 176.600 0.084 0.000 1.058 21 K CA 0.372 56.691 56.287 0.054 0.000 0.974 21 K CB 2.127 34.643 32.500 0.026 0.000 0.910 21 K HN 0.727 8.940 8.250 0.114 0.105 0.484 22 K N -1.935 118.562 120.400 0.162 0.000 2.587 22 K HA 0.160 4.572 4.320 0.153 0.000 0.276 22 K C -2.842 173.963 176.600 0.341 0.000 0.956 22 K CA -1.290 55.137 56.287 0.233 0.000 0.857 22 K CB 3.663 36.316 32.500 0.255 0.000 1.431 22 K HN -0.062 8.305 8.250 0.194 0.000 0.420 23 V N 2.820 122.930 119.914 0.327 0.000 2.888 23 V HA 0.736 5.191 4.120 0.288 -0.163 0.309 23 V C -2.070 174.258 176.094 0.389 0.000 1.114 23 V CA -2.310 60.153 62.300 0.271 0.000 0.940 23 V CB 2.707 34.541 31.823 0.017 0.000 1.021 23 V HN 0.127 8.482 8.190 0.275 0.000 0.426 24 W N 4.079 125.417 121.300 0.062 0.000 2.959 24 W HA 0.409 5.084 4.660 0.026 0.000 0.358 24 W C -2.970 173.579 176.519 0.050 0.000 1.228 24 W CA -1.373 55.996 57.345 0.041 0.000 1.183 24 W CB 1.297 30.777 29.460 0.033 0.000 1.467 24 W HN 0.980 9.062 8.180 -0.163 0.000 0.578 25 R N 1.074 121.607 120.500 0.056 0.000 2.196 25 R HA 0.273 4.662 4.340 -0.159 -0.144 0.340 25 R C 0.136 176.433 176.300 -0.005 0.000 1.043 25 R CA -0.910 55.160 56.100 -0.050 0.000 0.883 25 R CB 0.115 30.438 30.300 0.038 0.000 1.078 25 R HN 0.396 8.821 8.270 0.258 0.000 0.462 26 V N 9.231 129.037 119.914 -0.179 0.000 2.054 26 V HA -0.139 4.109 4.120 0.214 0.000 0.243 26 V C -0.070 176.043 176.094 0.032 0.000 1.480 26 V CA -1.162 61.153 62.300 0.024 0.000 1.440 26 V CB -0.959 30.859 31.823 -0.007 0.000 1.489 26 V HN 0.387 8.387 8.190 -0.316 0.000 0.502 27 G N 8.574 117.413 108.800 0.066 0.000 3.581 27 G HA2 -0.580 3.413 3.960 0.055 0.000 0.336 27 G HA3 -0.580 3.407 3.960 0.046 0.000 0.336 27 G C 0.361 175.273 174.900 0.020 0.000 1.259 27 G CA 1.858 46.986 45.100 0.046 0.000 1.001 27 G HN 0.274 8.580 8.290 0.109 0.049 0.662 28 K N 3.206 123.611 120.400 0.009 0.000 2.076 28 K HA -0.114 4.208 4.320 0.003 0.000 0.204 28 K C 0.070 176.660 176.600 -0.017 0.000 1.051 28 K CA 1.549 57.836 56.287 -0.000 0.000 0.949 28 K CB 0.771 33.272 32.500 0.002 0.000 0.726 28 K HN -0.302 7.937 8.250 0.012 0.019 0.443 29 M N -2.455 117.123 119.600 -0.036 0.000 2.537 29 M HA 0.144 4.600 4.480 -0.040 0.000 0.324 29 M C -1.394 174.839 176.300 -0.111 0.000 1.187 29 M CA -0.645 54.619 55.300 -0.059 0.000 0.993 29 M CB 3.899 36.464 32.600 -0.060 0.000 1.666 29 M HN -0.604 7.582 8.290 -0.033 0.084 0.461 30 V N 3.398 123.255 119.914 -0.094 0.000 2.470 30 V HA -0.002 4.133 4.120 -0.162 -0.113 0.276 30 V C -0.874 175.102 176.094 -0.195 0.000 1.040 30 V CA 0.429 62.658 62.300 -0.119 0.000 1.008 30 V CB -0.505 31.300 31.823 -0.030 0.000 0.990 30 V HN 0.571 8.727 8.190 -0.056 0.000 0.477 31 S N 7.666 123.082 115.700 -0.474 0.000 2.482 31 S HA 0.745 4.998 4.470 -0.565 -0.122 0.303 31 S C -1.038 173.080 174.600 -0.803 0.000 1.091 31 S CA -2.007 55.700 58.200 -0.822 0.000 1.057 31 S CB 2.069 64.403 63.200 -1.444 0.000 1.031 31 S HN 0.789 8.757 8.310 -0.571 0.000 0.485 32 F N -2.469 117.111 119.950 -0.616 0.000 2.629 32 F HA 0.844 5.383 4.527 -0.136 -0.094 0.316 32 F C -1.272 174.556 175.800 0.046 0.000 1.081 32 F CA -2.565 55.292 58.000 -0.238 0.000 0.954 32 F CB 3.672 42.586 39.000 -0.144 0.000 1.337 32 F HN 0.966 8.787 8.300 -0.636 0.097 0.474 33 T N -1.348 113.491 114.554 0.474 0.000 2.823 33 T HA 0.740 5.300 4.350 0.078 -0.164 0.279 33 T C -1.118 173.693 174.700 0.185 0.000 0.998 33 T CA -2.071 60.160 62.100 0.218 0.000 0.994 33 T CB 1.720 70.688 68.868 0.167 0.000 0.960 33 T HN 0.699 9.144 8.240 0.527 0.110 0.448 34 Y N 0.249 120.639 120.300 0.149 0.000 2.605 34 Y HA 0.637 5.420 4.550 0.092 -0.178 0.343 34 Y C -3.130 172.795 175.900 0.040 0.000 1.036 34 Y CA -2.931 55.233 58.100 0.108 0.000 1.065 34 Y CB 2.990 41.542 38.460 0.153 0.000 1.288 34 Y HN 0.599 8.331 8.280 -0.737 0.106 0.481 35 D N -0.592 119.742 120.400 -0.111 0.000 2.198 35 D HA 0.126 4.753 4.640 -0.236 -0.128 0.247 35 D C -1.053 175.305 176.300 0.096 0.000 1.010 35 D CA -1.041 52.902 54.000 -0.095 0.000 0.880 35 D CB 3.255 44.053 40.800 -0.005 0.000 1.209 35 D HN 0.125 8.472 8.370 0.150 0.113 0.451 36 D N 3.075 123.509 120.400 0.056 0.000 2.473 36 D HA 0.261 5.005 4.640 0.174 0.000 0.253 36 D C -0.427 175.919 176.300 0.076 0.000 1.233 36 D CA -1.245 52.836 54.000 0.135 0.000 0.908 36 D CB 1.750 42.664 40.800 0.190 0.000 1.170 36 D HN 0.667 8.914 8.370 -0.026 0.107 0.558 37 N N 5.127 123.869 118.700 0.070 0.000 2.708 37 N HA -0.519 4.248 4.740 0.045 0.000 0.251 37 N C 0.066 175.596 175.510 0.034 0.000 1.017 37 N CA 0.930 54.010 53.050 0.049 0.000 0.742 37 N CB -1.888 36.629 38.487 0.051 0.000 0.943 37 N HN 0.602 9.031 8.380 0.082 0.000 0.539 38 G N -1.944 106.871 108.800 0.025 0.000 2.313 38 G HA2 -0.352 3.613 3.960 0.009 0.000 0.215 38 G HA3 -0.352 3.616 3.960 0.014 0.000 0.215 38 G C -0.956 173.944 174.900 0.001 0.000 1.023 38 G CA -0.158 44.950 45.100 0.012 0.000 0.626 38 G HN 0.465 9.163 8.290 0.027 -0.392 0.503 39 K N 2.348 122.750 120.400 0.004 0.000 2.098 39 K HA 0.213 4.526 4.320 -0.011 0.000 0.257 39 K C -0.035 176.528 176.600 -0.061 0.000 0.999 39 K CA -0.720 55.560 56.287 -0.010 0.000 0.924 39 K CB 0.799 33.309 32.500 0.017 0.000 1.028 39 K HN -0.269 7.924 8.250 0.018 0.067 0.466 40 T N 0.440 114.940 114.554 -0.090 0.000 2.833 40 T HA 0.089 4.377 4.350 -0.235 -0.079 0.312 40 T C 0.376 174.888 174.700 -0.312 0.000 1.085 40 T CA -0.386 61.598 62.100 -0.193 0.000 0.955 40 T CB 1.161 69.955 68.868 -0.123 0.000 1.353 40 T HN 0.107 8.315 8.240 -0.053 0.000 0.544 41 G N -1.936 106.567 108.800 -0.495 0.000 2.377 41 G HA2 0.070 3.942 3.960 -0.147 0.000 0.297 41 G HA3 0.070 3.416 3.960 -1.023 0.000 0.297 41 G C -3.231 171.359 174.900 -0.517 0.000 1.547 41 G CA 0.175 44.922 45.100 -0.590 0.000 0.833 41 G HN -0.415 7.599 8.290 -0.460 0.000 0.583 42 R N 1.966 122.437 120.500 -0.048 0.000 2.494 42 R HA 0.738 5.242 4.340 -0.010 -0.170 0.305 42 R C -1.025 175.359 176.300 0.140 0.000 0.959 42 R CA -1.728 54.408 56.100 0.060 0.000 0.864 42 R CB 2.970 33.346 30.300 0.126 0.000 1.159 42 R HN 0.324 8.693 8.270 0.165 0.000 0.446 43 G N 3.054 111.591 108.800 -0.439 0.000 2.537 43 G HA2 0.501 4.397 3.960 -0.106 0.000 0.308 43 G HA3 0.501 2.959 3.960 -2.503 0.000 0.308 43 G C -3.124 170.882 174.900 -1.491 0.000 1.237 43 G CA -1.627 42.777 45.100 -1.160 0.000 0.968 43 G HN 0.627 8.439 8.290 -0.607 0.114 0.481 44 A N -1.049 121.279 122.820 -0.820 0.000 2.608 44 A HA 0.903 5.140 4.320 -0.346 -0.124 0.292 44 A C -2.330 175.244 177.584 -0.017 0.000 1.066 44 A CA -0.165 51.667 52.037 -0.342 0.000 0.676 44 A CB 3.535 22.402 19.000 -0.222 0.000 1.277 44 A HN 0.131 8.031 8.150 -0.415 0.000 0.413 45 V N -2.249 117.692 119.914 0.045 0.000 3.216 45 V HA 0.252 4.414 4.120 0.069 0.000 0.302 45 V C -1.606 174.501 176.094 0.022 0.000 1.286 45 V CA -0.947 61.394 62.300 0.069 0.000 1.048 45 V CB 4.882 36.772 31.823 0.112 0.000 1.081 45 V HN 0.716 8.908 8.190 0.004 0.000 0.442 46 S N 2.076 117.788 115.700 0.021 0.000 2.508 46 S HA 0.353 4.822 4.470 -0.002 0.000 0.284 46 S C 1.162 175.768 174.600 0.010 0.000 1.192 46 S CA -1.231 56.974 58.200 0.008 0.000 1.070 46 S CB 1.302 64.506 63.200 0.007 0.000 1.004 46 S HN 0.340 8.669 8.310 0.032 0.000 0.493 47 E N 6.951 127.152 120.200 0.002 0.000 2.136 47 E HA -0.524 3.824 4.350 -0.003 0.000 0.208 47 E C 1.721 178.323 176.600 0.003 0.000 1.035 47 E CA 4.394 60.793 56.400 -0.000 0.000 0.838 47 E CB -0.612 29.086 29.700 -0.003 0.000 0.748 47 E HN 0.833 9.191 8.360 -0.003 0.000 0.459 48 K N -3.119 117.284 120.400 0.005 0.000 2.218 48 K HA -0.243 4.079 4.320 0.003 0.000 0.205 48 K C 0.101 176.706 176.600 0.008 0.000 1.046 48 K CA 2.172 58.462 56.287 0.005 0.000 0.933 48 K CB -0.673 31.831 32.500 0.005 0.000 0.728 48 K HN 0.101 8.339 8.250 0.004 0.014 0.454 49 D N -3.727 116.681 120.400 0.013 0.000 2.650 49 D HA 0.056 4.705 4.640 0.015 0.000 0.265 49 D C -1.518 174.797 176.300 0.025 0.000 1.339 49 D CA -1.052 52.960 54.000 0.019 0.000 0.816 49 D CB 0.416 41.230 40.800 0.024 0.000 1.091 49 D HN -0.225 8.007 8.370 0.014 0.146 0.483 50 A N 0.889 123.719 122.820 0.016 0.000 2.582 50 A HA 0.413 4.746 4.320 0.023 0.000 0.336 50 A C -1.977 175.604 177.584 -0.005 0.000 1.445 50 A CA -2.512 49.531 52.037 0.010 0.000 0.997 50 A CB 0.125 19.126 19.000 0.001 0.000 1.148 50 A HN -0.215 7.770 8.150 0.010 0.171 0.514 51 P HA -0.004 4.411 4.420 -0.008 0.000 0.268 51 P C 0.696 177.980 177.300 -0.028 0.000 1.208 51 P CA -0.580 62.513 63.100 -0.012 0.000 0.777 51 P CB 0.587 32.284 31.700 -0.005 0.000 0.875 52 K N 3.119 123.505 120.400 -0.025 0.000 2.052 52 K HA -0.559 3.745 4.320 -0.028 0.000 0.215 52 K C 1.613 178.187 176.600 -0.044 0.000 1.053 52 K CA 4.148 60.418 56.287 -0.029 0.000 0.934 52 K CB -0.215 32.272 32.500 -0.022 0.000 0.717 52 K HN 0.491 8.731 8.250 -0.017 0.000 0.450 53 E N -0.988 119.182 120.200 -0.050 0.000 2.110 53 E HA -0.257 4.059 4.350 -0.056 0.000 0.193 53 E C 2.299 178.839 176.600 -0.100 0.000 0.988 53 E CA 2.673 59.033 56.400 -0.066 0.000 0.804 53 E CB -0.731 28.931 29.700 -0.063 0.000 0.745 53 E HN -0.172 8.163 8.360 -0.042 0.000 0.458 54 L N -0.063 121.087 121.223 -0.122 0.000 2.046 54 L HA -0.293 3.893 4.340 -0.256 0.000 0.208 54 L C 1.777 178.564 176.870 -0.139 0.000 1.077 54 L CA 3.038 57.766 54.840 -0.186 0.000 0.747 54 L CB -0.266 41.680 42.059 -0.188 0.000 0.896 54 L HN -0.534 7.623 8.230 -0.095 0.016 0.432 55 L N -1.000 120.171 121.223 -0.087 0.000 2.012 55 L HA -0.552 3.751 4.340 -0.062 0.000 0.210 55 L C 2.345 179.181 176.870 -0.057 0.000 1.073 55 L CA 3.463 58.267 54.840 -0.061 0.000 0.748 55 L CB -0.832 41.204 42.059 -0.039 0.000 0.891 55 L HN -0.489 7.616 8.230 -0.075 0.081 0.431 56 D N -1.005 119.362 120.400 -0.056 0.000 2.116 56 D HA -0.307 4.313 4.640 -0.034 0.000 0.193 56 D C 3.200 179.471 176.300 -0.048 0.000 0.998 56 D CA 3.702 57.675 54.000 -0.045 0.000 0.836 56 D CB 0.044 40.819 40.800 -0.042 0.000 0.951 56 D HN 0.195 8.337 8.370 -0.059 0.192 0.449 57 M N -0.536 119.021 119.600 -0.071 0.000 2.067 57 M HA -0.383 4.068 4.480 -0.049 0.000 0.260 57 M C 1.869 178.138 176.300 -0.051 0.000 1.069 57 M CA 3.751 59.010 55.300 -0.069 0.000 1.117 57 M CB -0.091 32.444 32.600 -0.108 0.000 1.334 57 M HN -0.151 8.085 8.290 -0.090 0.000 0.407 58 L N -1.586 119.597 121.223 -0.067 0.000 2.353 58 L HA -0.313 4.019 4.340 -0.013 0.000 0.220 58 L C 1.303 178.164 176.870 -0.015 0.000 1.133 58 L CA 2.236 57.054 54.840 -0.036 0.000 0.798 58 L CB -0.783 41.242 42.059 -0.056 0.000 0.922 58 L HN -0.008 8.161 8.230 -0.101 0.000 0.445 59 A N -0.090 122.717 122.820 -0.021 0.000 1.874 59 A HA -0.202 4.113 4.320 -0.009 0.000 0.214 59 A C 1.545 179.127 177.584 -0.003 0.000 1.189 59 A CA 2.877 54.907 52.037 -0.012 0.000 0.615 59 A CB -0.284 18.706 19.000 -0.017 0.000 0.830 59 A HN 0.695 8.564 8.150 -0.034 0.261 0.443 60 R N -1.392 119.105 120.500 -0.005 0.000 2.083 60 R HA -0.386 3.954 4.340 0.001 0.000 0.237 60 R C 1.875 178.181 176.300 0.011 0.000 1.137 60 R CA 3.077 59.178 56.100 0.001 0.000 0.951 60 R CB -0.805 29.494 30.300 -0.002 0.000 0.851 60 R HN -0.448 7.815 8.270 -0.012 0.000 0.434 61 A N 0.491 123.322 122.820 0.018 0.000 1.851 61 A HA -0.304 4.037 4.320 0.036 0.000 0.216 61 A C 1.917 179.524 177.584 0.039 0.000 1.195 61 A CA 2.866 54.926 52.037 0.037 0.000 0.622 61 A CB -0.791 18.244 19.000 0.059 0.000 0.831 61 A HN -0.483 7.671 8.150 0.011 0.003 0.444 62 E N -1.392 118.827 120.200 0.032 0.000 2.051 62 E HA -0.396 3.980 4.350 0.043 0.000 0.192 62 E C 2.461 179.074 176.600 0.022 0.000 0.991 62 E CA 3.236 59.654 56.400 0.030 0.000 0.799 62 E CB -0.027 29.685 29.700 0.019 0.000 0.748 62 E HN 0.248 8.508 8.360 0.024 0.114 0.449 63 R N -1.859 118.650 120.500 0.015 0.000 2.073 63 R HA -0.286 4.060 4.340 0.011 0.000 0.234 63 R C 2.358 178.666 176.300 0.013 0.000 1.134 63 R CA 3.072 59.179 56.100 0.011 0.000 0.952 63 R CB -0.067 30.237 30.300 0.006 0.000 0.850 63 R HN 0.138 8.308 8.270 0.012 0.108 0.433 64 E N -0.402 119.807 120.200 0.015 0.000 2.038 64 E HA -0.246 4.111 4.350 0.011 0.000 0.195 64 E C 1.604 178.215 176.600 0.018 0.000 1.000 64 E CA 2.635 59.044 56.400 0.015 0.000 0.803 64 E CB 0.196 29.905 29.700 0.016 0.000 0.750 64 E HN -0.274 8.095 8.360 0.015 0.000 0.448 65 K N -2.462 117.954 120.400 0.026 0.000 2.026 65 K HA -0.208 4.128 4.320 0.026 0.000 0.208 65 K C 1.020 177.635 176.600 0.024 0.000 1.048 65 K CA 1.990 58.295 56.287 0.029 0.000 0.929 65 K CB 0.564 33.091 32.500 0.044 0.000 0.713 65 K HN -0.195 8.072 8.250 0.030 0.000 0.439 66 K N 0.000 120.414 120.400 0.023 0.000 2.780 66 K HA 0.000 4.331 4.320 0.018 0.000 0.191 66 K CA 0.000 56.298 56.287 0.018 0.000 0.838 66 K CB 0.000 32.511 32.500 0.018 0.000 1.064 66 K HN 0.000 8.154 8.250 0.024 0.110 0.543