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 1kwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVVTYENAA GNVTFDHKAH AEKLGCDACH EGTPAKIAID KKSAHKDACK DATA SEQUENCE TCHKSNNGPT KCGGCHIK 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 A HA 0.000 4.339 4.320 0.032 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.057 0.000 0.831 2 D N -0.567 119.859 120.400 0.044 0.000 2.149 2 D HA -0.022 4.681 4.640 0.105 0.000 0.291 2 D C -0.232 176.169 176.300 0.170 0.000 1.134 2 D CA 0.198 54.256 54.000 0.097 0.000 1.056 2 D CB 0.408 41.245 40.800 0.061 0.000 1.151 2 D HN -0.190 8.200 8.370 0.033 0.000 0.479 3 V N 0.414 120.405 119.914 0.128 0.000 2.458 3 V HA -0.260 4.115 4.120 0.156 -0.162 0.287 3 V C -0.098 176.053 176.094 0.095 0.000 1.009 3 V CA 1.262 63.636 62.300 0.123 0.000 1.091 3 V CB -0.409 31.469 31.823 0.092 0.000 0.960 3 V HN 0.039 8.288 8.190 0.098 0.000 0.476 4 V N 11.121 131.087 119.914 0.087 0.000 2.384 4 V HA 0.211 4.343 4.120 0.020 0.000 0.287 4 V C -1.128 174.908 176.094 -0.097 0.000 1.020 4 V CA -1.341 60.963 62.300 0.007 0.000 0.850 4 V CB 1.905 33.742 31.823 0.022 0.000 0.987 4 V HN 0.813 9.076 8.190 0.121 0.000 0.436 5 T N 9.987 124.509 114.554 -0.053 0.000 2.770 5 T HA 0.185 4.498 4.350 -0.062 0.000 0.297 5 T C -1.163 173.533 174.700 -0.007 0.000 0.997 5 T CA -0.394 61.682 62.100 -0.039 0.000 0.949 5 T CB 0.613 69.481 68.868 0.001 0.000 0.941 5 T HN 0.426 8.650 8.240 -0.027 0.000 0.457 6 Y N 6.946 127.056 120.300 -0.318 0.000 2.613 6 Y HA -0.080 4.320 4.550 -0.251 0.000 0.354 6 Y C -0.537 175.310 175.900 -0.088 0.000 1.063 6 Y CA -1.757 56.192 58.100 -0.253 0.000 1.384 6 Y CB -0.557 37.714 38.460 -0.314 0.000 1.199 6 Y HN 0.488 8.730 8.280 -0.063 0.000 0.517 7 E N 6.391 126.596 120.200 0.008 0.000 1.802 7 E HA -0.132 4.253 4.350 0.058 0.000 0.265 7 E C -0.849 175.768 176.600 0.028 0.000 1.168 7 E CA -0.250 56.163 56.400 0.022 0.000 1.033 7 E CB -1.208 28.486 29.700 -0.009 0.000 1.095 7 E HN 0.288 8.608 8.360 -0.068 0.000 0.436 8 N N 3.114 121.868 118.700 0.089 0.000 2.502 8 N HA 0.100 4.873 4.740 0.055 0.000 0.280 8 N C 0.726 176.284 175.510 0.079 0.000 1.223 8 N CA -0.608 52.498 53.050 0.094 0.000 0.966 8 N CB 0.975 39.562 38.487 0.168 0.000 1.203 8 N HN -0.530 7.929 8.380 0.132 0.000 0.565 9 A N -1.115 121.738 122.820 0.055 0.000 2.015 9 A HA -0.100 4.236 4.320 0.027 0.000 0.219 9 A C 0.502 178.096 177.584 0.017 0.000 1.163 9 A CA 2.040 54.094 52.037 0.030 0.000 0.646 9 A CB -0.546 18.464 19.000 0.017 0.000 0.806 9 A HN 0.638 8.822 8.150 0.055 0.000 0.448 10 A N -2.323 120.499 122.820 0.002 0.000 2.370 10 A HA 0.169 4.439 4.320 -0.083 0.000 0.238 10 A C -1.180 176.371 177.584 -0.054 0.000 1.289 10 A CA -0.769 51.205 52.037 -0.105 0.000 0.885 10 A CB -0.075 18.753 19.000 -0.288 0.000 0.961 10 A HN -0.507 7.849 8.150 0.040 -0.181 0.499 11 G N -1.614 107.248 108.800 0.102 0.000 3.233 11 G HA2 -0.242 3.826 3.960 0.125 0.000 0.686 11 G HA3 -0.242 3.945 3.960 0.218 -0.096 0.686 11 G C -2.077 172.999 174.900 0.292 0.000 1.153 11 G CA -0.912 44.302 45.100 0.189 0.000 0.853 11 G HN -0.747 7.510 8.290 0.090 0.088 0.582 12 N N 1.885 120.688 118.700 0.171 0.000 2.371 12 N HA 0.055 5.074 4.740 0.169 -0.178 0.243 12 N C -0.590 174.984 175.510 0.107 0.000 1.287 12 N CA -1.013 52.121 53.050 0.139 0.000 0.911 12 N CB 0.962 39.499 38.487 0.084 0.000 1.142 12 N HN 0.030 8.486 8.380 0.126 0.000 0.451 13 V N -1.054 118.899 119.914 0.065 0.000 3.431 13 V HA 0.392 4.700 4.120 -0.036 -0.210 0.255 13 V C -0.920 175.215 176.094 0.068 0.000 1.403 13 V CA -1.074 61.229 62.300 0.004 0.000 1.101 13 V CB 2.527 34.295 31.823 -0.092 0.000 0.891 13 V HN -0.158 8.080 8.190 0.081 0.000 0.446 14 T N -0.091 114.506 114.554 0.072 0.000 2.260 14 T HA -0.373 4.138 4.350 0.041 -0.136 0.543 14 T C -1.188 173.634 174.700 0.203 0.000 0.855 14 T CA 1.505 63.661 62.100 0.093 0.000 2.888 14 T CB -1.520 67.399 68.868 0.084 0.000 1.762 14 T HN -0.551 7.707 8.240 0.031 0.000 0.477 15 F N 4.843 124.707 119.950 -0.144 0.000 2.439 15 F HA -0.082 4.236 4.527 -0.349 0.000 0.356 15 F C -0.220 175.508 175.800 -0.120 0.000 1.161 15 F CA -3.317 54.533 58.000 -0.249 0.000 1.151 15 F CB -0.904 37.889 39.000 -0.345 0.000 1.222 15 F HN 0.845 9.066 8.300 0.031 0.097 0.558 16 D N 7.449 127.921 120.400 0.120 0.000 2.688 16 D HA 0.002 4.749 4.640 0.178 0.000 0.228 16 D C 0.590 177.008 176.300 0.197 0.000 1.116 16 D CA -0.418 53.704 54.000 0.204 0.000 1.023 16 D CB -1.804 39.179 40.800 0.306 0.000 1.100 16 D HN 0.546 8.955 8.370 0.065 0.000 0.487 17 H N 3.495 122.631 119.070 0.109 0.000 2.357 17 H HA -0.532 4.060 4.556 0.060 0.000 0.296 17 H C 1.414 176.802 175.328 0.100 0.000 1.108 17 H CA 3.690 59.795 56.048 0.095 0.000 1.273 17 H CB 0.460 30.291 29.762 0.114 0.000 1.367 17 H HN 0.169 8.527 8.280 0.230 0.060 0.498 18 K N -1.098 119.455 120.400 0.256 0.000 1.968 18 K HA -0.288 4.115 4.320 0.138 0.000 0.215 18 K C 1.500 178.193 176.600 0.156 0.000 1.040 18 K CA 3.253 59.636 56.287 0.160 0.000 0.959 18 K CB -0.101 32.467 32.500 0.112 0.000 0.740 18 K HN 0.059 8.460 8.250 0.258 0.003 0.443 19 A N -2.636 120.275 122.820 0.152 0.000 1.908 19 A HA -0.198 4.168 4.320 0.077 0.000 0.218 19 A C 2.515 180.166 177.584 0.112 0.000 1.181 19 A CA 2.841 54.945 52.037 0.112 0.000 0.627 19 A CB -0.890 18.166 19.000 0.095 0.000 0.818 19 A HN 0.175 8.419 8.150 0.156 0.000 0.445 20 H N -1.638 117.460 119.070 0.047 0.000 2.290 20 H HA -0.362 4.206 4.556 0.021 0.000 0.298 20 H C 2.315 177.665 175.328 0.037 0.000 1.087 20 H CA 4.506 60.573 56.048 0.030 0.000 1.291 20 H CB -0.411 29.357 29.762 0.010 0.000 1.369 20 H HN 0.410 8.782 8.280 0.361 0.125 0.492 21 A N -1.302 121.634 122.820 0.193 0.000 1.940 21 A HA -0.329 4.065 4.320 0.123 0.000 0.219 21 A C 2.571 180.206 177.584 0.086 0.000 1.176 21 A CA 3.005 55.122 52.037 0.134 0.000 0.631 21 A CB -1.121 17.969 19.000 0.149 0.000 0.814 21 A HN -0.115 8.091 8.150 0.224 0.079 0.446 22 E N -2.337 117.908 120.200 0.075 0.000 2.219 22 E HA -0.291 4.085 4.350 0.043 0.000 0.198 22 E C 1.795 178.411 176.600 0.028 0.000 0.998 22 E CA 2.386 58.813 56.400 0.045 0.000 0.818 22 E CB -0.392 29.332 29.700 0.039 0.000 0.741 22 E HN 0.123 8.435 8.360 0.093 0.104 0.477 23 K N -3.040 117.373 120.400 0.022 0.000 2.121 23 K HA -0.052 4.269 4.320 0.002 0.000 0.203 23 K C 1.942 178.554 176.600 0.020 0.000 1.041 23 K CA 1.741 58.032 56.287 0.006 0.000 0.969 23 K CB 1.081 33.566 32.500 -0.025 0.000 0.799 23 K HN -0.561 7.580 8.250 0.033 0.129 0.456 24 L N -4.394 116.853 121.223 0.040 0.000 2.529 24 L HA 0.030 4.388 4.340 0.030 0.000 0.223 24 L C 0.231 177.131 176.870 0.050 0.000 1.113 24 L CA -0.119 54.748 54.840 0.045 0.000 0.861 24 L CB 0.970 43.069 42.059 0.065 0.000 1.012 24 L HN 0.211 8.362 8.230 0.053 0.111 0.461 25 G N -1.747 107.088 108.800 0.058 0.000 2.295 25 G HA2 -0.429 3.565 3.960 0.057 0.000 0.287 25 G HA3 -0.429 3.558 3.960 0.044 0.000 0.287 25 G C 0.516 175.461 174.900 0.074 0.000 1.055 25 G CA 0.831 45.965 45.100 0.057 0.000 0.922 25 G HN 0.189 8.410 8.290 0.059 0.104 0.503 26 C N -3.885 115.479 119.300 0.106 0.000 5.885 26 C HA -0.610 3.982 4.460 0.220 0.000 0.328 26 C C 1.579 176.662 174.990 0.156 0.000 2.433 26 C CA 2.550 61.669 59.018 0.169 0.000 2.197 26 C CB -1.943 25.894 27.740 0.162 0.000 3.236 26 C HN 0.312 8.607 8.230 0.108 0.000 0.260 27 D N 3.131 123.596 120.400 0.108 0.000 2.170 27 D HA -0.279 4.645 4.640 0.111 -0.217 0.193 27 D C 2.700 179.031 176.300 0.052 0.000 1.004 27 D CA 3.043 57.094 54.000 0.085 0.000 0.860 27 D CB -0.435 40.397 40.800 0.053 0.000 0.931 27 D HN 0.194 8.548 8.370 0.088 0.069 0.448 28 A N -1.127 121.710 122.820 0.029 0.000 2.009 28 A HA -0.278 4.041 4.320 -0.000 0.000 0.222 28 A C 1.333 178.883 177.584 -0.058 0.000 1.175 28 A CA 2.687 54.722 52.037 -0.002 0.000 0.651 28 A CB -0.291 18.716 19.000 0.012 0.000 0.815 28 A HN -0.192 7.970 8.150 0.042 0.013 0.459 29 C N -6.232 112.997 119.300 -0.119 0.000 3.336 29 C HA 0.250 4.554 4.460 -0.260 0.000 0.291 29 C C -1.180 173.585 174.990 -0.374 0.000 1.363 29 C CA -0.128 58.696 59.018 -0.324 0.000 1.737 29 C CB 0.867 28.292 27.740 -0.526 0.000 2.274 29 C HN -0.158 7.878 8.230 -0.058 0.160 0.663 30 H N 0.444 119.512 119.070 -0.003 0.000 3.275 30 H HA 0.188 4.745 4.556 0.001 0.000 0.326 30 H C -1.469 173.862 175.328 0.006 0.000 1.096 30 H CA -0.975 55.077 56.048 0.007 0.000 1.579 30 H CB 0.967 30.745 29.762 0.026 0.000 1.834 30 H HN 0.081 8.246 8.280 0.051 0.145 0.510 31 E N 6.850 127.121 120.200 0.118 0.000 1.800 31 E HA -0.261 4.122 4.350 0.055 0.000 0.262 31 E C 1.030 177.661 176.600 0.052 0.000 1.219 31 E CA 0.890 57.328 56.400 0.064 0.000 1.051 31 E CB -1.209 28.515 29.700 0.040 0.000 1.074 31 E HN 0.631 9.057 8.360 0.110 0.000 0.433 32 G N 7.546 116.376 108.800 0.050 0.000 4.148 32 G HA2 -0.450 3.526 3.960 0.027 0.000 0.221 32 G HA3 -0.450 3.522 3.960 0.020 0.000 0.221 32 G C -0.285 174.622 174.900 0.011 0.000 1.373 32 G CA 0.913 46.030 45.100 0.027 0.000 0.940 32 G HN 0.520 8.807 8.290 0.067 0.042 0.610 33 T N 5.399 119.955 114.554 0.003 0.000 2.762 33 T HA 0.298 4.627 4.350 -0.036 0.000 0.303 33 T C -2.173 172.480 174.700 -0.078 0.000 0.977 33 T CA -1.678 60.405 62.100 -0.029 0.000 0.961 33 T CB 0.886 69.744 68.868 -0.017 0.000 0.944 33 T HN -0.274 7.902 8.240 0.017 0.073 0.481 34 P HA -0.048 3.911 4.420 -0.768 0.000 0.276 34 P C -1.548 175.554 177.300 -0.331 0.000 1.235 34 P CA -0.465 62.333 63.100 -0.504 0.000 0.772 34 P CB 0.672 32.054 31.700 -0.530 0.000 0.871 35 A N 3.763 126.407 122.820 -0.292 0.000 2.581 35 A HA 0.194 4.474 4.320 -0.066 0.000 0.290 35 A C -2.136 175.490 177.584 0.069 0.000 1.119 35 A CA -0.897 51.101 52.037 -0.065 0.000 0.670 35 A CB 2.062 21.052 19.000 -0.016 0.000 1.280 35 A HN -0.305 7.586 8.150 -0.432 0.000 0.425 36 K N -0.113 120.340 120.400 0.088 0.000 2.237 36 K HA 0.005 4.443 4.320 0.196 0.000 0.283 36 K C -0.650 176.023 176.600 0.122 0.000 1.080 36 K CA 0.223 56.592 56.287 0.137 0.000 0.965 36 K CB -1.493 31.076 32.500 0.116 0.000 1.098 36 K HN 0.134 8.417 8.250 0.054 0.000 0.434 37 I N 4.191 124.846 120.570 0.141 0.000 2.618 37 I HA -0.159 4.052 4.170 0.067 0.000 0.284 37 I C 0.401 176.563 176.117 0.075 0.000 1.146 37 I CA 0.173 61.520 61.300 0.080 0.000 1.425 37 I CB 0.443 38.461 38.000 0.030 0.000 1.383 37 I HN -0.198 8.134 8.210 0.203 0.000 0.562 38 A N 9.464 132.319 122.820 0.058 0.000 2.475 38 A HA 0.052 4.437 4.320 0.109 0.000 0.293 38 A C -0.805 176.811 177.584 0.054 0.000 1.252 38 A CA -0.218 51.862 52.037 0.071 0.000 0.920 38 A CB -0.414 18.617 19.000 0.052 0.000 1.125 38 A HN 0.403 8.579 8.150 0.044 0.000 0.528 39 I N 3.380 124.014 120.570 0.106 0.000 2.396 39 I HA 0.237 4.387 4.170 -0.034 0.000 0.292 39 I C -0.883 175.323 176.117 0.149 0.000 0.999 39 I CA -0.550 60.791 61.300 0.069 0.000 1.310 39 I CB -0.006 38.012 38.000 0.030 0.000 1.404 39 I HN -0.114 8.207 8.210 0.186 0.000 0.496 40 D N 5.756 126.181 120.400 0.042 0.000 2.665 40 D HA 0.079 4.786 4.640 0.111 0.000 0.287 40 D C -0.770 175.472 176.300 -0.096 0.000 1.266 40 D CA -0.843 53.180 54.000 0.037 0.000 0.830 40 D CB 2.710 43.532 40.800 0.037 0.000 1.356 40 D HN -0.348 7.996 8.370 -0.045 0.000 0.437 41 K N -0.641 119.707 120.400 -0.085 0.000 2.519 41 K HA -0.302 3.598 4.320 -0.700 0.000 0.196 41 K C 1.153 177.737 176.600 -0.027 0.000 1.041 41 K CA 2.463 58.644 56.287 -0.176 0.000 0.954 41 K CB -0.018 32.540 32.500 0.098 0.000 0.774 41 K HN 0.308 8.563 8.250 0.009 0.000 0.480 42 K N 0.404 120.795 120.400 -0.015 0.000 2.017 42 K HA -0.315 4.043 4.320 0.064 0.000 0.207 42 K C 1.753 178.336 176.600 -0.028 0.000 1.035 42 K CA 3.548 59.845 56.287 0.016 0.000 0.947 42 K CB 0.076 32.586 32.500 0.016 0.000 0.749 42 K HN 0.215 8.786 8.250 -0.018 -0.331 0.443 43 S N 0.467 116.130 115.700 -0.062 0.000 2.351 43 S HA -0.316 4.121 4.470 -0.055 0.000 0.220 43 S C 2.236 176.757 174.600 -0.133 0.000 1.035 43 S CA 3.213 61.363 58.200 -0.083 0.000 1.031 43 S CB -0.280 62.871 63.200 -0.082 0.000 0.928 43 S HN -0.097 8.185 8.310 -0.047 0.000 0.433 44 A N -1.068 121.618 122.820 -0.224 0.000 2.070 44 A HA -0.181 4.107 4.320 -0.291 -0.143 0.220 44 A C 0.825 178.304 177.584 -0.175 0.000 1.159 44 A CA 2.172 54.032 52.037 -0.294 0.000 0.656 44 A CB -0.306 18.457 19.000 -0.396 0.000 0.800 44 A HN 0.168 8.180 8.150 -0.229 0.000 0.453 45 H N -5.345 113.702 119.070 -0.039 0.000 2.639 45 H HA 0.085 4.629 4.556 -0.019 0.000 0.267 45 H C 0.644 175.957 175.328 -0.026 0.000 0.958 45 H CA 0.339 56.377 56.048 -0.018 0.000 1.221 45 H CB 0.749 30.520 29.762 0.015 0.000 1.446 45 H HN -0.645 7.503 8.280 -0.140 0.047 0.512 46 K N -2.059 118.383 120.400 0.070 0.000 2.029 46 K HA -0.203 4.143 4.320 0.043 0.000 0.205 46 K C 0.183 176.781 176.600 -0.003 0.000 1.042 46 K CA 2.378 58.683 56.287 0.030 0.000 0.949 46 K CB 1.099 33.606 32.500 0.012 0.000 0.740 46 K HN -0.527 7.624 8.250 0.029 0.117 0.442 47 D N -5.105 115.272 120.400 -0.037 0.000 2.548 47 D HA 0.203 4.817 4.640 -0.043 0.000 0.223 47 D C -1.168 175.071 176.300 -0.102 0.000 1.346 47 D CA 0.632 54.599 54.000 -0.055 0.000 1.318 47 D CB 2.570 43.345 40.800 -0.043 0.000 1.669 47 D HN -0.486 7.855 8.370 -0.048 0.000 0.416 48 A N 0.213 122.955 122.820 -0.130 0.000 2.567 48 A HA -0.212 3.991 4.320 -0.194 0.000 0.240 48 A C 0.791 178.210 177.584 -0.276 0.000 1.053 48 A CA 1.462 53.378 52.037 -0.202 0.000 0.755 48 A CB -0.130 18.742 19.000 -0.213 0.000 0.978 48 A HN -0.278 7.807 8.150 -0.108 0.000 0.507 49 C N -0.309 118.780 119.300 -0.352 0.000 5.885 49 C HA -0.562 3.586 4.460 -0.521 0.000 0.328 49 C C 1.688 176.399 174.990 -0.465 0.000 2.433 49 C CA 2.120 60.835 59.018 -0.505 0.000 2.197 49 C CB -2.088 25.291 27.740 -0.603 0.000 3.236 49 C HN 0.582 8.622 8.230 -0.318 0.000 0.260 50 K N -0.128 120.101 120.400 -0.284 0.000 2.015 50 K HA -0.444 3.815 4.320 -0.101 0.000 0.220 50 K C 2.182 178.748 176.600 -0.056 0.000 1.055 50 K CA 3.609 59.820 56.287 -0.126 0.000 0.951 50 K CB -0.413 32.057 32.500 -0.051 0.000 0.725 50 K HN -0.026 8.000 8.250 -0.250 0.074 0.449 51 T N 0.673 115.192 114.554 -0.059 0.000 2.720 51 T HA -0.328 4.019 4.350 -0.005 0.000 0.268 51 T C 1.570 176.270 174.700 0.001 0.000 1.037 51 T CA 5.237 67.324 62.100 -0.023 0.000 1.144 51 T CB -0.489 68.359 68.868 -0.032 0.000 0.864 51 T HN 0.234 8.308 8.240 -0.083 0.115 0.444 52 C N 2.007 121.301 119.300 -0.010 0.000 2.436 52 C HA -0.333 4.146 4.460 0.031 0.000 0.277 52 C C 1.722 176.798 174.990 0.142 0.000 1.241 52 C CA 2.743 61.789 59.018 0.047 0.000 1.721 52 C CB -1.318 26.444 27.740 0.037 0.000 2.043 52 C HN -0.339 7.852 8.230 -0.064 0.000 0.472 53 H N -0.353 118.705 119.070 -0.020 0.000 2.289 53 H HA -0.536 4.014 4.556 -0.010 0.000 0.296 53 H C 2.591 177.912 175.328 -0.011 0.000 1.091 53 H CA 2.917 58.958 56.048 -0.012 0.000 1.274 53 H CB -0.073 29.683 29.762 -0.010 0.000 1.364 53 H HN -0.159 8.205 8.280 0.141 0.000 0.490 54 K N -2.561 117.911 120.400 0.120 0.000 2.059 54 K HA -0.296 4.053 4.320 0.049 0.000 0.212 54 K C 2.074 178.695 176.600 0.034 0.000 1.050 54 K CA 2.833 59.154 56.287 0.056 0.000 0.927 54 K CB -0.231 32.291 32.500 0.037 0.000 0.714 54 K HN 0.287 8.502 8.250 0.123 0.109 0.447 55 S N -2.381 113.340 115.700 0.034 0.000 2.507 55 S HA -0.086 4.392 4.470 0.012 0.000 0.235 55 S C -0.681 173.926 174.600 0.012 0.000 0.988 55 S CA 1.431 59.642 58.200 0.019 0.000 0.944 55 S CB 0.392 63.602 63.200 0.016 0.000 0.762 55 S HN -0.202 7.952 8.310 0.044 0.183 0.526 56 N N -0.445 118.262 118.700 0.011 0.000 3.201 56 N HA 0.178 4.912 4.740 -0.010 0.000 0.344 56 N C -1.302 174.195 175.510 -0.020 0.000 1.465 56 N CA -1.126 51.918 53.050 -0.010 0.000 0.731 56 N CB 1.909 40.383 38.487 -0.021 0.000 1.677 56 N HN -0.581 7.633 8.380 0.025 0.182 0.631 57 N N -0.342 118.336 118.700 -0.038 0.000 3.115 57 N HA -0.049 4.673 4.740 -0.030 0.000 0.305 57 N C -0.420 175.044 175.510 -0.076 0.000 1.305 57 N CA 0.159 53.182 53.050 -0.044 0.000 1.154 57 N CB -1.676 36.786 38.487 -0.041 0.000 1.454 57 N HN 0.321 8.677 8.380 -0.041 0.000 0.551 58 G N 0.212 108.960 108.800 -0.086 0.000 2.636 58 G HA2 0.068 3.851 3.960 -0.295 0.000 0.246 58 G HA3 0.068 4.024 3.960 -0.178 -0.102 0.246 58 G C -1.216 173.610 174.900 -0.123 0.000 1.216 58 G CA -1.496 43.492 45.100 -0.187 0.000 0.854 58 G HN -0.420 7.760 8.290 -0.044 0.084 0.572 59 P HA -0.001 4.396 4.420 -0.039 0.000 0.241 59 P C -1.262 176.056 177.300 0.030 0.000 1.760 59 P CA -0.515 62.555 63.100 -0.049 0.000 1.081 59 P CB -1.520 30.150 31.700 -0.050 0.000 1.975 60 T N 6.000 120.571 114.554 0.029 0.000 4.578 60 T HA -0.082 4.316 4.350 0.081 0.000 0.236 60 T C -0.612 174.115 174.700 0.044 0.000 1.038 60 T CA 1.841 63.971 62.100 0.050 0.000 1.067 60 T CB -1.001 67.887 68.868 0.032 0.000 1.390 60 T HN 0.206 8.386 8.240 0.003 0.062 1.076 61 K N 2.679 123.115 120.400 0.061 0.000 2.598 61 K HA 0.176 4.520 4.320 0.041 0.000 0.271 61 K C 0.447 177.100 176.600 0.089 0.000 0.947 61 K CA -0.217 56.103 56.287 0.055 0.000 0.854 61 K CB 2.069 34.593 32.500 0.041 0.000 1.401 61 K HN -0.119 8.112 8.250 0.081 0.067 0.415 62 C N 2.884 122.237 119.300 0.087 0.000 2.388 62 C HA -0.228 4.367 4.460 0.224 0.000 0.277 62 C C 2.101 177.219 174.990 0.213 0.000 1.210 62 C CA 2.464 61.574 59.018 0.154 0.000 1.743 62 C CB -0.720 27.058 27.740 0.062 0.000 2.047 62 C HN 0.615 8.876 8.230 0.051 0.000 0.458 63 G N -1.656 107.220 108.800 0.128 0.000 2.535 63 G HA2 -0.180 4.082 3.960 0.153 0.000 0.218 63 G HA3 -0.180 3.828 3.960 0.081 0.000 0.218 63 G C 0.568 175.528 174.900 0.101 0.000 1.122 63 G CA 1.210 46.380 45.100 0.118 0.000 0.769 63 G HN 0.259 8.600 8.290 0.084 0.000 0.549 64 G N -1.414 107.442 108.800 0.093 0.000 2.443 64 G HA2 -0.130 3.860 3.960 0.049 0.000 0.219 64 G HA3 -0.130 4.088 3.960 0.067 -0.217 0.219 64 G C 0.068 175.016 174.900 0.081 0.000 1.131 64 G CA 0.984 46.127 45.100 0.071 0.000 0.775 64 G HN -0.316 7.810 8.290 0.104 0.226 0.547 65 C N -1.542 117.813 119.300 0.093 0.000 2.406 65 C HA 0.104 4.588 4.460 0.041 0.000 0.343 65 C C -0.292 174.679 174.990 -0.032 0.000 1.397 65 C CA 0.888 59.911 59.018 0.008 0.000 2.069 65 C CB 1.169 28.856 27.740 -0.088 0.000 2.374 65 C HN -0.339 7.829 8.230 0.137 0.144 0.545 66 H N 0.489 119.614 119.070 0.091 0.000 2.742 66 H HA 0.319 5.107 4.556 0.091 -0.178 0.302 66 H C 0.395 175.761 175.328 0.063 0.000 1.069 66 H CA -0.269 55.829 56.048 0.083 0.000 1.446 66 H CB 0.143 29.955 29.762 0.083 0.000 1.462 66 H HN 0.228 8.668 8.280 0.266 0.000 0.499 67 I N 4.990 125.657 120.570 0.162 0.000 2.741 67 I HA -0.236 3.989 4.170 0.091 0.000 0.288 67 I C -0.796 175.382 176.117 0.102 0.000 1.192 67 I CA 0.685 62.050 61.300 0.109 0.000 1.426 67 I CB -1.970 36.079 38.000 0.083 0.000 1.367 67 I HN 0.421 8.722 8.210 0.151 0.000 0.563 68 K N 0.000 120.445 120.400 0.075 0.000 0.000 68 K HA 0.000 4.349 4.320 0.048 0.000 0.000 68 K CA 0.000 56.319 56.287 0.054 0.000 0.000 68 K CB 0.000 32.530 32.500 0.050 0.000 0.000 68 K HN 0.000 8.291 8.250 0.068 0.000 0.000