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 1tl4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKHEFSVDM TCGGCAEAVS RVLNKLGGVK YDIDLPNKKV CIESEHSMDT DATA SEQUENCE LLATLKKTGK TVSYLGLE 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 P HA 0.367 4.693 4.420 -0.157 0.000 0.202 2 P C -2.246 174.603 177.300 -0.750 0.000 1.871 2 P CA -0.217 62.696 63.100 -0.312 0.000 1.068 2 P CB -0.322 31.318 31.700 -0.101 0.000 1.818 3 K N 2.580 122.689 120.400 -0.485 0.000 2.235 3 K HA 0.415 4.717 4.320 -0.247 -0.130 0.266 3 K C -1.750 174.831 176.600 -0.031 0.000 0.980 3 K CA -1.092 55.042 56.287 -0.255 0.000 0.849 3 K CB 2.302 34.767 32.500 -0.059 0.000 1.098 3 K HN 0.813 8.778 8.250 -0.222 0.152 0.445 4 H N 6.623 125.818 119.070 0.209 0.000 3.177 4 H HA 0.398 5.168 4.556 0.357 0.000 0.314 4 H C -1.826 173.709 175.328 0.346 0.000 1.059 4 H CA -2.083 54.161 56.048 0.326 0.000 1.515 4 H CB 1.584 31.537 29.762 0.320 0.000 1.672 4 H HN 1.207 9.580 8.280 0.156 0.000 0.514 5 E N 4.964 125.337 120.200 0.289 0.000 2.289 5 E HA 0.393 5.092 4.350 0.313 -0.161 0.278 5 E C -1.928 174.724 176.600 0.087 0.000 1.032 5 E CA -1.037 55.485 56.400 0.203 0.000 0.854 5 E CB 1.809 31.548 29.700 0.066 0.000 1.046 5 E HN -0.022 8.451 8.360 0.189 0.000 0.409 6 F N 6.016 126.088 119.950 0.203 0.000 2.467 6 F HA 0.567 5.350 4.527 0.189 -0.143 0.336 6 F C -0.693 175.159 175.800 0.087 0.000 1.123 6 F CA -1.613 56.491 58.000 0.173 0.000 0.964 6 F CB 3.012 42.109 39.000 0.163 0.000 1.136 6 F HN 1.055 9.679 8.300 0.539 0.000 0.447 7 S N 2.320 118.133 115.700 0.190 0.000 2.537 7 S HA 0.355 5.002 4.470 0.124 -0.103 0.275 7 S C -1.413 173.273 174.600 0.144 0.000 1.272 7 S CA -0.120 58.157 58.200 0.129 0.000 1.050 7 S CB 0.737 63.974 63.200 0.062 0.000 0.961 7 S HN 0.672 9.072 8.310 0.151 0.000 0.496 8 V N 2.860 122.838 119.914 0.106 0.000 3.156 8 V HA 0.262 4.582 4.120 0.085 -0.149 0.310 8 V C -1.728 174.397 176.094 0.053 0.000 1.234 8 V CA -2.357 59.991 62.300 0.081 0.000 1.065 8 V CB 3.594 35.459 31.823 0.070 0.000 1.088 8 V HN 0.667 8.804 8.190 0.089 0.106 0.451 9 D N 0.786 121.208 120.400 0.037 0.000 2.349 9 D HA 0.056 4.714 4.640 0.029 0.000 0.232 9 D C -1.599 174.715 176.300 0.022 0.000 1.071 9 D CA -0.036 53.980 54.000 0.027 0.000 0.832 9 D CB 0.106 40.919 40.800 0.021 0.000 1.086 9 D HN 0.123 8.512 8.370 0.032 0.000 0.504 10 M N 3.521 123.135 119.600 0.024 0.000 2.746 10 M HA 0.263 4.752 4.480 0.016 0.000 0.209 10 M C 0.211 176.522 176.300 0.018 0.000 1.077 10 M CA -1.160 54.152 55.300 0.020 0.000 0.695 10 M CB -0.281 32.334 32.600 0.025 0.000 1.416 10 M HN 0.322 8.628 8.290 0.027 0.000 0.459 11 T N 1.420 115.983 114.554 0.015 0.000 3.072 11 T HA -0.124 4.234 4.350 0.014 0.000 0.266 11 T C 0.026 174.733 174.700 0.011 0.000 1.127 11 T CA 1.691 63.799 62.100 0.013 0.000 1.107 11 T CB 0.375 69.250 68.868 0.011 0.000 0.910 11 T HN 0.460 9.120 8.240 0.014 -0.410 0.513 12 C N -1.366 117.940 119.300 0.011 0.000 2.626 12 C HA 0.518 4.984 4.460 0.010 0.000 0.310 12 C C 1.659 176.656 174.990 0.011 0.000 1.191 12 C CA -3.244 55.779 59.018 0.010 0.000 1.517 12 C CB 3.666 31.411 27.740 0.007 0.000 2.102 12 C HN -0.691 7.499 8.230 0.011 0.046 0.479 13 G N 1.715 110.522 108.800 0.012 0.000 2.505 13 G HA2 -0.357 3.614 3.960 0.017 0.000 0.220 13 G HA3 -0.357 3.611 3.960 0.013 0.000 0.220 13 G C 1.276 176.185 174.900 0.014 0.000 1.145 13 G CA 2.543 47.652 45.100 0.014 0.000 0.761 13 G HN 0.600 8.896 8.290 0.011 0.000 0.571 14 G N 1.529 110.335 108.800 0.010 0.000 2.485 14 G HA2 -0.295 3.839 3.960 0.009 0.000 0.221 14 G HA3 -0.295 3.669 3.960 0.006 0.000 0.221 14 G C 1.246 176.150 174.900 0.007 0.000 1.115 14 G CA 1.497 46.602 45.100 0.008 0.000 0.751 14 G HN 0.182 8.462 8.290 0.009 0.015 0.567 15 C N 2.215 121.519 119.300 0.007 0.000 2.425 15 C HA -0.257 4.201 4.460 -0.003 0.000 0.277 15 C C 2.106 177.099 174.990 0.006 0.000 1.280 15 C CA 3.459 62.478 59.018 0.003 0.000 1.744 15 C CB -2.053 25.690 27.740 0.005 0.000 1.989 15 C HN 0.026 8.233 8.230 0.008 0.028 0.491 16 A N -0.226 122.605 122.820 0.018 0.000 1.902 16 A HA -0.350 3.991 4.320 0.034 0.000 0.217 16 A C 1.791 179.398 177.584 0.038 0.000 1.181 16 A CA 3.504 55.561 52.037 0.034 0.000 0.623 16 A CB -0.957 18.069 19.000 0.044 0.000 0.818 16 A HN 0.394 8.430 8.150 0.019 0.125 0.443 17 E N -0.892 119.326 120.200 0.029 0.000 2.038 17 E HA -0.481 3.895 4.350 0.043 0.000 0.195 17 E C 2.323 178.932 176.600 0.015 0.000 1.000 17 E CA 2.990 59.406 56.400 0.028 0.000 0.803 17 E CB -0.196 29.515 29.700 0.018 0.000 0.750 17 E HN -0.599 7.709 8.360 0.023 0.066 0.448 18 A N -0.411 122.409 122.820 -0.001 0.000 1.865 18 A HA -0.279 4.031 4.320 -0.017 0.000 0.217 18 A C 2.329 179.888 177.584 -0.043 0.000 1.191 18 A CA 3.177 55.203 52.037 -0.019 0.000 0.623 18 A CB -0.598 18.390 19.000 -0.021 0.000 0.826 18 A HN 0.287 8.329 8.150 0.002 0.108 0.444 19 V N -0.970 118.914 119.914 -0.050 0.000 2.282 19 V HA -0.608 3.429 4.120 -0.137 0.000 0.249 19 V C 1.930 177.935 176.094 -0.149 0.000 1.057 19 V CA 4.694 66.929 62.300 -0.108 0.000 1.032 19 V CB -0.625 31.145 31.823 -0.088 0.000 0.645 19 V HN 0.272 8.335 8.190 -0.028 0.110 0.447 20 S N -0.649 115.036 115.700 -0.026 0.000 2.353 20 S HA -0.433 4.050 4.470 0.023 0.000 0.222 20 S C 1.949 176.555 174.600 0.009 0.000 1.035 20 S CA 3.606 61.856 58.200 0.084 0.000 1.025 20 S CB -0.326 63.006 63.200 0.221 0.000 0.902 20 S HN 0.273 8.489 8.310 0.023 0.108 0.440 21 R N 0.861 121.360 120.500 -0.002 0.000 2.170 21 R HA -0.348 3.995 4.340 0.005 0.000 0.242 21 R C 1.697 177.962 176.300 -0.059 0.000 1.145 21 R CA 3.212 59.302 56.100 -0.017 0.000 0.984 21 R CB -0.720 29.573 30.300 -0.012 0.000 0.869 21 R HN 0.259 8.427 8.270 0.008 0.106 0.455 22 V N 0.891 120.741 119.914 -0.107 0.000 2.239 22 V HA -0.342 3.713 4.120 -0.109 0.000 0.242 22 V C 2.077 178.052 176.094 -0.198 0.000 1.038 22 V CA 3.657 65.870 62.300 -0.145 0.000 1.002 22 V CB -0.162 31.564 31.823 -0.162 0.000 0.641 22 V HN -0.227 7.742 8.190 -0.112 0.154 0.449 23 L N -1.363 119.661 121.223 -0.332 0.000 2.046 23 L HA -0.455 3.656 4.340 -0.381 0.000 0.208 23 L C 2.449 179.169 176.870 -0.250 0.000 1.077 23 L CA 3.174 57.736 54.840 -0.462 0.000 0.747 23 L CB -0.313 41.116 42.059 -1.049 0.000 0.896 23 L HN 0.357 8.365 8.230 -0.369 0.000 0.432 24 N N -1.371 117.273 118.700 -0.093 0.000 2.060 24 N HA -0.432 4.428 4.740 0.199 0.000 0.195 24 N C 2.077 177.589 175.510 0.003 0.000 1.028 24 N CA 3.149 56.247 53.050 0.079 0.000 0.861 24 N CB -0.033 38.523 38.487 0.115 0.000 1.029 24 N HN 0.460 8.653 8.380 -0.129 0.109 0.428 25 K N -0.546 119.829 120.400 -0.040 0.000 2.152 25 K HA -0.297 4.012 4.320 -0.018 0.000 0.206 25 K C 2.125 178.692 176.600 -0.055 0.000 1.048 25 K CA 2.237 58.499 56.287 -0.041 0.000 0.933 25 K CB -0.146 32.322 32.500 -0.053 0.000 0.721 25 K HN -0.516 7.595 8.250 -0.062 0.102 0.447 26 L N -2.976 118.184 121.223 -0.105 0.000 2.042 26 L HA -0.277 3.981 4.340 -0.136 0.000 0.210 26 L C 0.978 177.782 176.870 -0.109 0.000 1.076 26 L CA 2.022 56.765 54.840 -0.161 0.000 0.749 26 L CB -0.295 41.597 42.059 -0.278 0.000 0.893 26 L HN -0.269 7.730 8.230 -0.126 0.155 0.432 27 G N -3.843 104.931 108.800 -0.043 0.000 4.240 27 G HA2 -0.346 3.711 3.960 0.045 0.000 0.254 27 G HA3 -0.346 3.652 3.960 0.064 0.000 0.254 27 G C 0.346 175.299 174.900 0.089 0.000 1.712 27 G CA 0.649 45.773 45.100 0.040 0.000 1.374 27 G HN -0.078 8.055 8.290 -0.037 0.134 0.631 28 G N 2.388 111.307 108.800 0.199 0.000 2.448 28 G HA2 -0.189 3.882 3.960 0.185 0.000 0.219 28 G HA3 -0.189 4.092 3.960 0.536 0.000 0.219 28 G C 0.508 175.529 174.900 0.202 0.000 1.127 28 G CA 0.568 45.842 45.100 0.291 0.000 0.766 28 G HN -0.206 8.249 8.290 0.274 0.000 0.552 29 V N -4.396 115.586 119.914 0.113 0.000 3.061 29 V HA -0.289 3.929 4.120 0.162 0.000 0.306 29 V C -0.567 175.646 176.094 0.199 0.000 1.118 29 V CA 0.874 63.261 62.300 0.145 0.000 1.231 29 V CB 0.361 32.232 31.823 0.079 0.000 0.956 29 V HN -0.836 7.297 8.190 -0.034 0.037 0.499 30 K N 4.383 124.892 120.400 0.183 0.000 2.435 30 K HA 0.452 4.776 4.320 0.006 0.000 0.251 30 K C -2.056 174.642 176.600 0.163 0.000 0.954 30 K CA -2.145 54.189 56.287 0.079 0.000 0.820 30 K CB 4.956 37.432 32.500 -0.040 0.000 1.292 30 K HN -0.059 8.299 8.250 0.179 0.000 0.436 31 Y N -3.489 116.819 120.300 0.013 0.000 2.358 31 Y HA 0.782 5.556 4.550 0.042 -0.199 0.324 31 Y C -2.112 173.801 175.900 0.023 0.000 1.123 31 Y CA -2.697 55.416 58.100 0.023 0.000 1.067 31 Y CB 2.550 41.011 38.460 0.002 0.000 1.230 31 Y HN -0.164 7.737 8.280 -0.631 0.000 0.429 32 D N 2.299 122.747 120.400 0.080 0.000 2.283 32 D HA 0.180 4.805 4.640 -0.024 0.000 0.248 32 D C -1.756 174.609 176.300 0.110 0.000 1.072 32 D CA -1.643 52.383 54.000 0.043 0.000 0.929 32 D CB 2.315 43.135 40.800 0.034 0.000 1.182 32 D HN 0.590 8.939 8.370 0.138 0.104 0.433 33 I N 2.871 123.489 120.570 0.081 0.000 2.468 33 I HA 0.164 4.552 4.170 0.124 -0.143 0.284 33 I C -1.669 174.487 176.117 0.065 0.000 1.038 33 I CA -0.718 60.641 61.300 0.098 0.000 1.083 33 I CB 2.872 40.935 38.000 0.105 0.000 1.223 33 I HN 0.108 8.344 8.210 0.043 0.000 0.443 34 D N 7.803 128.243 120.400 0.066 0.000 2.329 34 D HA 0.304 4.968 4.640 0.040 0.000 0.232 34 D C -0.599 175.729 176.300 0.046 0.000 1.088 34 D CA -1.504 52.526 54.000 0.049 0.000 0.835 34 D CB 1.872 42.701 40.800 0.049 0.000 1.078 34 D HN 0.464 8.775 8.370 0.081 0.109 0.495 35 L N 4.877 126.122 121.223 0.036 0.000 2.022 35 L HA 0.113 4.473 4.340 0.034 0.000 0.204 35 L C 0.261 177.147 176.870 0.027 0.000 1.076 35 L CA 4.528 59.386 54.840 0.031 0.000 0.749 35 L CB -2.165 39.910 42.059 0.025 0.000 0.903 35 L HN 0.622 8.871 8.230 0.032 0.000 0.439 36 P HA -0.203 4.228 4.420 0.018 0.000 0.216 36 P C 0.383 177.696 177.300 0.021 0.000 1.150 36 P CA 2.143 65.255 63.100 0.019 0.000 0.843 36 P CB -0.311 31.399 31.700 0.016 0.000 0.787 37 N N -3.568 115.147 118.700 0.025 0.000 2.336 37 N HA 0.123 4.877 4.740 0.023 0.000 0.189 37 N C -1.125 174.406 175.510 0.035 0.000 1.113 37 N CA -0.108 52.958 53.050 0.027 0.000 0.858 37 N CB 0.658 39.161 38.487 0.027 0.000 0.970 37 N HN 0.102 8.949 8.380 0.028 -0.450 0.471 38 K N -3.364 117.059 120.400 0.038 0.000 3.974 38 K HA -0.507 3.958 4.320 0.044 -0.119 0.280 38 K C -1.880 174.757 176.600 0.062 0.000 0.949 38 K CA 1.136 57.450 56.287 0.044 0.000 0.817 38 K CB -3.114 29.408 32.500 0.036 0.000 1.535 38 K HN 0.224 8.279 8.250 0.034 0.216 0.444 39 K N -2.408 118.036 120.400 0.074 0.000 2.532 39 K HA 0.800 5.332 4.320 0.123 -0.138 0.265 39 K C -2.113 174.561 176.600 0.124 0.000 0.948 39 K CA -0.903 55.447 56.287 0.104 0.000 0.842 39 K CB 5.482 38.036 32.500 0.091 0.000 1.392 39 K HN 0.197 8.380 8.250 0.068 0.108 0.436 40 V N 1.431 121.451 119.914 0.175 0.000 2.483 40 V HA 0.540 4.945 4.120 0.174 -0.181 0.297 40 V C -1.191 175.062 176.094 0.265 0.000 1.027 40 V CA -1.183 61.234 62.300 0.195 0.000 0.855 40 V CB 2.436 34.340 31.823 0.135 0.000 0.995 40 V HN 0.993 9.316 8.190 0.222 0.000 0.424 41 C N 8.289 127.721 119.300 0.221 0.000 2.168 41 C HA 0.143 4.760 4.460 0.261 0.000 0.333 41 C C -0.758 174.375 174.990 0.238 0.000 1.106 41 C CA -0.631 58.519 59.018 0.219 0.000 1.574 41 C CB -0.727 27.096 27.740 0.138 0.000 2.055 41 C HN 0.933 9.161 8.230 0.188 0.114 0.473 42 I N 5.934 126.693 120.570 0.316 0.000 2.440 42 I HA 0.212 4.673 4.170 0.273 -0.127 0.294 42 I C -1.588 174.641 176.117 0.186 0.000 0.995 42 I CA -0.323 61.145 61.300 0.280 0.000 1.306 42 I CB 1.392 39.565 38.000 0.288 0.000 1.407 42 I HN 0.986 9.355 8.210 0.425 0.096 0.501 43 E N 7.841 128.113 120.200 0.121 0.000 2.244 43 E HA 0.593 5.072 4.350 -0.057 -0.163 0.260 43 E C -2.044 174.589 176.600 0.055 0.000 0.884 43 E CA -0.960 55.458 56.400 0.030 0.000 0.777 43 E CB 3.125 32.839 29.700 0.022 0.000 1.197 43 E HN 0.782 9.234 8.360 0.154 0.000 0.416 44 S N 6.684 122.403 115.700 0.031 0.000 2.562 44 S HA 0.408 4.966 4.470 0.146 0.000 0.274 44 S C -0.674 173.993 174.600 0.113 0.000 1.160 44 S CA -1.120 57.154 58.200 0.124 0.000 0.933 44 S CB 1.966 65.274 63.200 0.180 0.000 1.100 44 S HN -0.136 8.131 8.310 -0.071 0.000 0.468 45 E N 4.332 124.605 120.200 0.121 0.000 2.160 45 E HA -0.284 4.086 4.350 0.033 0.000 0.195 45 E C 0.334 176.988 176.600 0.091 0.000 0.991 45 E CA 1.701 58.131 56.400 0.049 0.000 0.810 45 E CB -0.014 29.661 29.700 -0.042 0.000 0.742 45 E HN 0.426 8.875 8.360 0.149 0.000 0.466 46 H N 1.673 120.776 119.070 0.054 0.000 2.848 46 H HA -0.009 4.573 4.556 0.044 0.000 0.317 46 H C 0.610 176.002 175.328 0.106 0.000 1.046 46 H CA -0.603 55.479 56.048 0.058 0.000 1.470 46 H CB 0.160 29.943 29.762 0.036 0.000 1.483 46 H HN -0.520 8.021 8.280 0.476 0.025 0.548 47 S N 6.507 122.334 115.700 0.212 0.000 2.576 47 S HA -0.116 4.560 4.470 0.344 0.000 0.272 47 S C 1.687 176.331 174.600 0.073 0.000 1.352 47 S CA 0.490 58.805 58.200 0.192 0.000 1.021 47 S CB 1.303 64.557 63.200 0.090 0.000 0.887 47 S HN 0.433 8.844 8.310 0.169 0.000 0.542 48 M N 0.419 119.877 119.600 -0.237 0.000 2.146 48 M HA -0.432 3.751 4.480 -0.496 0.000 0.256 48 M C 1.262 177.380 176.300 -0.304 0.000 1.075 48 M CA 3.209 58.122 55.300 -0.644 0.000 1.082 48 M CB -1.680 30.103 32.600 -1.363 0.000 1.355 48 M HN -0.004 8.177 8.290 -0.182 0.000 0.402 49 D N -1.314 118.983 120.400 -0.172 0.000 2.078 49 D HA -0.276 4.306 4.640 -0.097 0.000 0.193 49 D C 1.739 178.008 176.300 -0.052 0.000 0.990 49 D CA 3.852 57.800 54.000 -0.088 0.000 0.827 49 D CB 0.043 40.816 40.800 -0.045 0.000 0.975 49 D HN -0.298 7.965 8.370 -0.139 0.024 0.451 50 T N 3.160 117.701 114.554 -0.021 0.000 2.665 50 T HA -0.395 3.949 4.350 -0.010 0.000 0.268 50 T C 1.984 176.648 174.700 -0.060 0.000 1.035 50 T CA 5.072 67.167 62.100 -0.008 0.000 1.151 50 T CB -0.240 68.666 68.868 0.063 0.000 0.862 50 T HN -0.718 7.520 8.240 -0.004 0.000 0.438 51 L N 0.195 121.379 121.223 -0.066 0.000 1.955 51 L HA -0.463 3.757 4.340 -0.200 0.000 0.213 51 L C 1.878 178.634 176.870 -0.191 0.000 1.072 51 L CA 3.138 57.889 54.840 -0.148 0.000 0.755 51 L CB -0.818 41.191 42.059 -0.083 0.000 0.888 51 L HN 0.288 8.497 8.230 -0.026 0.005 0.432 52 L N -1.000 120.177 121.223 -0.077 0.000 1.997 52 L HA -0.559 3.822 4.340 0.068 0.000 0.227 52 L C 1.876 178.707 176.870 -0.066 0.000 1.087 52 L CA 3.900 58.738 54.840 -0.004 0.000 0.797 52 L CB -0.604 41.477 42.059 0.036 0.000 0.902 52 L HN 0.426 8.517 8.230 -0.038 0.117 0.441 53 A N -5.065 117.720 122.820 -0.058 0.000 2.121 53 A HA -0.274 4.022 4.320 -0.040 0.000 0.218 53 A C 2.011 179.545 177.584 -0.082 0.000 1.154 53 A CA 3.235 55.240 52.037 -0.054 0.000 0.679 53 A CB -0.913 18.065 19.000 -0.037 0.000 0.795 53 A HN 0.006 8.125 8.150 -0.051 0.000 0.458 54 T N 2.399 116.880 114.554 -0.121 0.000 2.770 54 T HA -0.212 4.066 4.350 -0.119 0.000 0.258 54 T C 2.317 176.908 174.700 -0.182 0.000 1.039 54 T CA 4.399 66.408 62.100 -0.151 0.000 1.143 54 T CB -0.195 68.561 68.868 -0.186 0.000 0.866 54 T HN -0.234 7.774 8.240 -0.134 0.151 0.428 55 L N 2.611 123.684 121.223 -0.250 0.000 2.083 55 L HA -0.393 3.767 4.340 -0.300 0.000 0.209 55 L C 1.522 178.287 176.870 -0.176 0.000 1.083 55 L CA 3.251 57.911 54.840 -0.298 0.000 0.752 55 L CB -0.370 41.366 42.059 -0.540 0.000 0.899 55 L HN 0.653 8.537 8.230 -0.268 0.185 0.433 56 K N -1.239 119.091 120.400 -0.117 0.000 2.189 56 K HA -0.421 3.878 4.320 -0.035 0.000 0.207 56 K C 2.578 179.143 176.600 -0.058 0.000 1.046 56 K CA 3.449 59.701 56.287 -0.058 0.000 0.928 56 K CB -0.447 32.033 32.500 -0.033 0.000 0.720 56 K HN 0.487 8.553 8.250 -0.126 0.108 0.458 57 K N -3.164 117.191 120.400 -0.075 0.000 2.360 57 K HA -0.253 4.039 4.320 -0.047 0.000 0.201 57 K C 1.246 177.811 176.600 -0.058 0.000 1.046 57 K CA 2.029 58.279 56.287 -0.062 0.000 0.945 57 K CB -0.322 32.137 32.500 -0.068 0.000 0.750 57 K HN -0.330 7.701 8.250 -0.097 0.161 0.464 58 T N -7.008 107.504 114.554 -0.069 0.000 2.867 58 T HA -0.116 4.203 4.350 -0.052 0.000 0.268 58 T C 1.435 176.114 174.700 -0.035 0.000 1.057 58 T CA 0.752 62.819 62.100 -0.056 0.000 1.136 58 T CB 0.742 69.569 68.868 -0.069 0.000 0.874 58 T HN -0.300 7.733 8.240 -0.088 0.154 0.466 59 G N 2.982 111.765 108.800 -0.030 0.000 2.341 59 G HA2 -0.376 3.617 3.960 -0.011 0.000 0.292 59 G HA3 -0.376 3.576 3.960 -0.014 0.000 0.292 59 G C 0.041 174.937 174.900 -0.007 0.000 1.021 59 G CA 0.908 45.999 45.100 -0.015 0.000 0.905 59 G HN -0.121 7.985 8.290 -0.038 0.160 0.508 60 K N -0.960 119.436 120.400 -0.007 0.000 2.273 60 K HA 0.072 4.394 4.320 0.004 0.000 0.240 60 K C 1.097 177.707 176.600 0.017 0.000 1.056 60 K CA -1.692 54.597 56.287 0.004 0.000 0.910 60 K CB -0.160 32.343 32.500 0.004 0.000 1.196 60 K HN -0.736 7.484 8.250 -0.016 0.021 0.509 61 T N 3.006 117.574 114.554 0.024 0.000 4.647 61 T HA -0.140 4.229 4.350 0.032 0.000 0.224 61 T C -0.771 173.962 174.700 0.056 0.000 0.928 61 T CA 0.470 62.591 62.100 0.034 0.000 0.969 61 T CB -1.528 67.357 68.868 0.028 0.000 1.425 61 T HN 0.217 8.469 8.240 0.020 0.000 1.045 62 V N 5.685 125.640 119.914 0.068 0.000 2.508 62 V HA 0.149 4.531 4.120 0.137 -0.180 0.281 62 V C -0.951 175.235 176.094 0.154 0.000 1.041 62 V CA -0.952 61.422 62.300 0.124 0.000 1.016 62 V CB 0.810 32.697 31.823 0.106 0.000 0.984 62 V HN 0.162 8.309 8.190 0.050 0.073 0.478 63 S N 9.305 125.116 115.700 0.184 0.000 2.614 63 S HA 0.226 4.775 4.470 0.131 0.000 0.288 63 S C -2.528 172.148 174.600 0.127 0.000 1.137 63 S CA -0.705 57.573 58.200 0.131 0.000 0.992 63 S CB 1.951 65.184 63.200 0.055 0.000 1.026 63 S HN 0.665 9.100 8.310 0.209 0.000 0.486 64 Y N 7.840 128.088 120.300 -0.087 0.000 2.316 64 Y HA 0.137 4.252 4.550 -0.726 0.000 0.331 64 Y C -1.243 174.475 175.900 -0.303 0.000 1.083 64 Y CA -0.525 57.313 58.100 -0.436 0.000 1.206 64 Y CB 0.871 39.005 38.460 -0.545 0.000 1.195 64 Y HN 0.128 8.487 8.280 0.131 0.000 0.497 65 L N 8.028 128.658 121.223 -0.988 0.000 2.569 65 L HA 0.181 4.210 4.340 -0.519 0.000 0.247 65 L C 0.248 176.487 176.870 -1.052 0.000 1.135 65 L CA -0.567 53.833 54.840 -0.732 0.000 0.812 65 L CB 1.709 43.555 42.059 -0.355 0.000 1.431 65 L HN 0.484 8.132 8.230 -0.970 0.000 0.499 66 G N -2.012 106.476 108.800 -0.519 0.000 2.771 66 G HA2 -0.110 3.647 3.960 -0.338 0.000 0.242 66 G HA3 -0.110 3.734 3.960 -0.192 0.000 0.242 66 G C -1.085 173.695 174.900 -0.200 0.000 1.233 66 G CA -0.259 44.639 45.100 -0.337 0.000 0.858 66 G HN -0.077 8.005 8.290 -0.348 0.000 0.591 67 L N 0.077 121.305 121.223 0.009 0.000 2.295 67 L HA 0.621 5.364 4.340 0.446 -0.136 0.285 67 L C -0.797 176.153 176.870 0.133 0.000 1.035 67 L CA -0.633 54.341 54.840 0.223 0.000 0.806 67 L CB 2.494 44.691 42.059 0.230 0.000 1.214 67 L HN 0.082 8.299 8.230 -0.022 0.000 0.426 68 E N 0.000 120.285 120.200 0.142 0.000 0.000 68 E HA 0.000 4.382 4.350 0.053 0.000 0.000 68 E CA 0.000 56.441 56.400 0.068 0.000 0.000 68 E CB 0.000 29.725 29.700 0.042 0.000 0.000 68 E HN 0.000 8.488 8.360 0.213 0.000 0.000