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 2l41_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKSRLFIGNL PLKNVSKEDL FRIFSPYGHI MQINIKNAFG FIQFDNPQSV DATA SEQUENCE RDAIECESQE MNFGKKLILE VSSSNAR 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 P HA 0.000 4.455 4.420 0.059 0.000 0.000 1 P C 0.000 177.357 177.300 0.095 0.000 0.000 1 P CA 0.000 63.144 63.100 0.074 0.000 0.000 1 P CB 0.000 31.737 31.700 0.061 0.000 0.000 2 K N -1.976 118.475 120.400 0.085 0.000 2.385 2 K HA 0.603 5.108 4.320 0.120 -0.112 0.248 2 K C -0.798 175.860 176.600 0.097 0.000 0.955 2 K CA -0.773 55.572 56.287 0.096 0.000 0.816 2 K CB 4.033 36.579 32.500 0.077 0.000 1.250 2 K HN 0.517 9.152 8.250 0.070 -0.342 0.434 3 S N -0.090 115.680 115.700 0.116 0.000 2.547 3 S HA 0.322 4.848 4.470 0.093 0.000 0.270 3 S C -2.264 172.404 174.600 0.113 0.000 1.150 3 S CA -0.618 57.650 58.200 0.113 0.000 0.850 3 S CB 2.556 65.836 63.200 0.133 0.000 1.118 3 S HN 0.213 8.604 8.310 0.135 0.000 0.461 4 R N 3.497 124.061 120.500 0.107 0.000 2.807 4 R HA 0.769 5.285 4.340 0.076 -0.130 0.276 4 R C -2.855 173.523 176.300 0.130 0.000 0.979 4 R CA -1.818 54.354 56.100 0.121 0.000 0.928 4 R CB 4.312 34.707 30.300 0.158 0.000 1.191 4 R HN 0.835 9.168 8.270 0.105 0.000 0.471 5 L N 2.118 123.395 121.223 0.091 0.000 2.381 5 L HA 0.744 5.287 4.340 0.062 -0.166 0.274 5 L C -2.764 174.042 176.870 -0.106 0.000 0.988 5 L CA -1.382 53.463 54.840 0.008 0.000 0.824 5 L CB 3.520 45.540 42.059 -0.065 0.000 1.263 5 L HN 0.733 8.902 8.230 0.078 0.108 0.410 6 F N 8.684 128.396 119.950 -0.397 0.000 2.421 6 F HA 0.456 4.023 4.527 -1.599 0.000 0.337 6 F C -2.307 173.174 175.800 -0.532 0.000 1.105 6 F CA -3.024 54.497 58.000 -0.799 0.000 1.049 6 F CB 3.353 42.042 39.000 -0.517 0.000 1.139 6 F HN 1.013 9.337 8.300 0.040 0.000 0.479 7 I N 6.112 126.288 120.570 -0.656 0.000 2.392 7 I HA 0.403 4.366 4.170 -0.560 -0.129 0.295 7 I C 0.474 176.016 176.117 -0.959 0.000 0.985 7 I CA -2.786 58.145 61.300 -0.615 0.000 1.221 7 I CB 0.324 38.146 38.000 -0.297 0.000 1.366 7 I HN -0.474 7.440 8.210 -0.493 0.000 0.467 8 G N 4.379 112.716 108.800 -0.772 0.000 2.647 8 G HA2 -0.117 3.271 3.960 -0.952 0.000 0.271 8 G HA3 -0.117 3.545 3.960 -0.496 0.000 0.271 8 G C -0.900 173.720 174.900 -0.466 0.000 1.300 8 G CA -0.453 44.234 45.100 -0.688 0.000 0.997 8 G HN 0.237 8.180 8.290 -0.578 0.000 0.533 9 N N -2.445 116.038 118.700 -0.361 0.000 2.434 9 N HA -0.079 4.593 4.740 -0.112 0.000 0.196 9 N C 1.506 176.972 175.510 -0.073 0.000 1.183 9 N CA -0.143 52.798 53.050 -0.182 0.000 0.849 9 N CB -0.156 38.231 38.487 -0.166 0.000 0.992 9 N HN 0.026 8.193 8.380 -0.354 0.000 0.460 10 L N 0.689 121.853 121.223 -0.098 0.000 2.042 10 L HA -0.030 4.280 4.340 -0.050 0.000 0.210 10 L C -1.265 175.592 176.870 -0.021 0.000 1.076 10 L CA 2.591 57.395 54.840 -0.061 0.000 0.749 10 L CB -1.420 40.589 42.059 -0.084 0.000 0.893 10 L HN 0.076 8.119 8.230 -0.159 0.092 0.432 11 P HA -0.042 4.381 4.420 0.005 0.000 0.255 11 P C -0.987 176.340 177.300 0.044 0.000 1.427 11 P CA -0.602 62.509 63.100 0.019 0.000 0.863 11 P CB -0.427 31.283 31.700 0.018 0.000 1.444 12 L N 2.628 123.883 121.223 0.053 0.000 2.650 12 L HA 0.001 4.383 4.340 0.070 0.000 0.239 12 L C -1.029 175.861 176.870 0.033 0.000 1.412 12 L CA -0.134 54.742 54.840 0.060 0.000 1.219 12 L CB -2.186 39.921 42.059 0.079 0.000 1.534 12 L HN -0.479 7.663 8.230 0.040 0.112 0.430 13 K N -0.903 119.511 120.400 0.025 0.000 2.972 13 K HA 0.083 4.411 4.320 0.014 0.000 0.187 13 K C -0.965 175.642 176.600 0.012 0.000 1.122 13 K CA -0.570 55.726 56.287 0.015 0.000 1.080 13 K CB 0.403 32.909 32.500 0.010 0.000 0.720 13 K HN -0.129 8.052 8.250 0.028 0.086 0.429 14 N N -2.440 116.269 118.700 0.014 0.000 4.349 14 N HA -0.364 4.382 4.740 0.010 0.000 0.331 14 N C -1.993 173.524 175.510 0.012 0.000 1.863 14 N CA 0.987 54.043 53.050 0.010 0.000 3.061 14 N CB 0.149 38.640 38.487 0.006 0.000 0.322 14 N HN -0.109 8.282 8.380 0.018 0.000 0.864 15 V N -0.158 119.762 119.914 0.011 0.000 3.120 15 V HA 0.078 4.207 4.120 0.015 0.000 0.303 15 V C -1.504 174.598 176.094 0.013 0.000 1.238 15 V CA -1.248 61.060 62.300 0.014 0.000 1.008 15 V CB 3.961 35.795 31.823 0.018 0.000 1.064 15 V HN 0.082 8.276 8.190 0.007 0.000 0.434 16 S N 4.365 120.077 115.700 0.020 0.000 2.661 16 S HA 0.441 4.921 4.470 0.017 0.000 0.285 16 S C 0.230 174.855 174.600 0.042 0.000 1.138 16 S CA -1.266 56.947 58.200 0.022 0.000 0.855 16 S CB 2.784 65.993 63.200 0.014 0.000 1.136 16 S HN 0.207 8.831 8.310 0.024 -0.300 0.484 17 K N 2.082 122.511 120.400 0.050 0.000 2.160 17 K HA -0.439 3.939 4.320 0.097 0.000 0.206 17 K C 1.322 178.004 176.600 0.137 0.000 1.047 17 K CA 3.831 60.172 56.287 0.090 0.000 0.930 17 K CB -0.354 32.198 32.500 0.087 0.000 0.720 17 K HN 0.681 8.951 8.250 0.034 0.000 0.450 18 E N -3.125 117.126 120.200 0.084 0.000 2.268 18 E HA -0.202 4.228 4.350 0.135 0.000 0.195 18 E C 2.000 178.687 176.600 0.144 0.000 0.995 18 E CA 2.518 58.973 56.400 0.092 0.000 0.836 18 E CB -1.019 28.675 29.700 -0.009 0.000 0.763 18 E HN 0.466 8.831 8.360 0.040 0.019 0.491 19 D N 1.282 121.741 120.400 0.098 0.000 2.097 19 D HA -0.196 4.489 4.640 0.075 0.000 0.197 19 D C 2.154 178.503 176.300 0.082 0.000 0.984 19 D CA 3.596 57.641 54.000 0.075 0.000 0.826 19 D CB -0.240 40.582 40.800 0.037 0.000 0.973 19 D HN -0.111 8.145 8.370 0.076 0.159 0.460 20 L N -1.191 120.082 121.223 0.083 0.000 2.217 20 L HA -0.223 4.092 4.340 -0.042 0.000 0.211 20 L C 1.429 178.393 176.870 0.157 0.000 1.107 20 L CA 2.938 57.806 54.840 0.047 0.000 0.783 20 L CB -0.190 41.873 42.059 0.008 0.000 0.919 20 L HN -0.804 7.479 8.230 0.089 0.000 0.442 21 F N 1.202 121.214 119.950 0.103 0.000 2.102 21 F HA -0.221 4.567 4.527 0.227 -0.124 0.298 21 F C 1.521 177.411 175.800 0.149 0.000 1.105 21 F CA 3.221 61.313 58.000 0.153 0.000 1.239 21 F CB 0.302 39.368 39.000 0.109 0.000 0.991 21 F HN 0.205 8.715 8.300 0.350 0.000 0.474 22 R N -1.227 119.496 120.500 0.370 0.000 2.096 22 R HA -0.285 4.237 4.340 0.302 0.000 0.235 22 R C 1.926 178.340 176.300 0.189 0.000 1.127 22 R CA 1.935 58.189 56.100 0.257 0.000 0.968 22 R CB -0.995 29.419 30.300 0.190 0.000 0.861 22 R HN -0.373 8.006 8.270 0.354 0.104 0.440 23 I N -0.487 120.170 120.570 0.146 0.000 2.054 23 I HA -0.388 3.879 4.170 0.162 0.000 0.231 23 I C 0.384 176.767 176.117 0.444 0.000 1.052 23 I CA 3.232 64.609 61.300 0.128 0.000 1.320 23 I CB 0.408 38.318 38.000 -0.151 0.000 1.063 23 I HN -0.634 7.647 8.210 0.119 0.000 0.393 24 F N -2.827 117.230 119.950 0.178 0.000 2.449 24 F HA 0.186 5.057 4.527 0.573 0.000 0.342 24 F C -1.233 174.698 175.800 0.217 0.000 1.127 24 F CA -2.020 56.187 58.000 0.346 0.000 0.975 24 F CB 0.555 39.763 39.000 0.347 0.000 1.146 24 F HN 0.107 8.524 8.300 0.195 0.000 0.444 25 S N 1.239 117.054 115.700 0.190 0.000 2.961 25 S HA 0.179 4.499 4.470 -0.250 0.000 0.253 25 S C -1.609 172.797 174.600 -0.324 0.000 1.029 25 S CA 1.168 59.198 58.200 -0.282 0.000 1.087 25 S CB 0.903 63.505 63.200 -0.997 0.000 0.932 25 S HN 0.498 8.985 8.310 0.295 0.000 0.418 26 P HA 0.044 4.255 4.420 -0.349 0.000 0.235 26 P C -2.162 174.710 177.300 -0.713 0.000 1.725 26 P CA -0.058 62.723 63.100 -0.531 0.000 0.894 26 P CB -1.722 29.677 31.700 -0.501 0.000 1.704 27 Y N -0.658 119.543 120.300 -0.164 0.000 2.524 27 Y HA 0.052 4.523 4.550 -0.131 0.000 0.347 27 Y C -0.207 175.598 175.900 -0.157 0.000 1.005 27 Y CA -0.097 57.908 58.100 -0.157 0.000 1.025 27 Y CB 2.501 40.837 38.460 -0.207 0.000 1.275 27 Y HN -0.420 7.643 8.280 -0.191 0.102 0.460 28 G N 2.122 110.963 108.800 0.068 0.000 2.641 28 G HA2 -0.420 3.578 3.960 0.064 0.000 0.254 28 G HA3 -0.420 3.693 3.960 0.057 -0.119 0.254 28 G C -1.080 173.841 174.900 0.035 0.000 1.315 28 G CA 0.430 45.559 45.100 0.048 0.000 0.907 28 G HN 0.153 8.504 8.290 0.102 0.000 0.572 29 H N 3.093 122.130 119.070 -0.055 0.000 2.551 29 H HA 0.076 4.588 4.556 -0.074 0.000 0.271 29 H C 0.465 175.725 175.328 -0.113 0.000 0.984 29 H CA -0.354 55.655 56.048 -0.066 0.000 1.164 29 H CB 1.324 31.072 29.762 -0.023 0.000 1.437 29 H HN -0.082 8.187 8.280 0.142 0.096 0.550 30 I N -2.325 118.075 120.570 -0.285 0.000 9.243 30 I HA -0.405 3.244 4.170 -0.869 0.000 0.126 30 I C -1.634 174.369 176.117 -0.190 0.000 1.860 30 I CA 1.444 62.430 61.300 -0.522 0.000 2.054 30 I CB 0.521 38.138 38.000 -0.638 0.000 3.964 30 I HN -0.603 7.448 8.210 -0.175 0.054 0.174 31 M N 0.613 120.238 119.600 0.042 0.000 1.719 31 M HA -0.032 4.452 4.480 0.007 0.000 0.172 31 M C -1.614 174.809 176.300 0.205 0.000 1.631 31 M CA 0.365 55.744 55.300 0.131 0.000 0.813 31 M CB 1.907 34.618 32.600 0.184 0.000 1.590 31 M HN -0.055 8.244 8.290 0.015 0.000 0.618 32 Q N -1.972 118.056 119.800 0.380 0.000 2.522 32 Q HA 0.326 4.818 4.340 0.254 0.000 0.285 32 Q C -2.397 173.779 176.000 0.294 0.000 0.982 32 Q CA -0.741 55.232 55.803 0.283 0.000 0.805 32 Q CB 4.646 33.479 28.738 0.158 0.000 1.457 32 Q HN 0.147 8.728 8.270 0.520 0.000 0.394 33 I N 1.828 122.534 120.570 0.227 0.000 2.392 33 I HA 0.184 4.400 4.170 0.077 0.000 0.295 33 I C -1.417 174.760 176.117 0.101 0.000 0.985 33 I CA -1.220 60.170 61.300 0.149 0.000 1.221 33 I CB 1.636 39.755 38.000 0.199 0.000 1.366 33 I HN 0.166 8.502 8.210 0.210 0.000 0.467 34 N N 9.773 128.523 118.700 0.084 0.000 2.813 34 N HA 0.136 4.913 4.740 0.061 0.000 0.282 34 N C -1.381 174.188 175.510 0.099 0.000 1.748 34 N CA -1.133 51.965 53.050 0.080 0.000 0.860 34 N CB 1.018 39.543 38.487 0.063 0.000 1.204 34 N HN 0.376 8.802 8.380 0.076 0.000 0.490 35 I N 1.632 122.247 120.570 0.074 0.000 2.588 35 I HA -0.086 4.131 4.170 0.078 0.000 0.283 35 I C -1.316 174.819 176.117 0.030 0.000 1.119 35 I CA 0.678 62.014 61.300 0.060 0.000 1.419 35 I CB 0.536 38.567 38.000 0.051 0.000 1.394 35 I HN -0.072 8.179 8.210 0.069 0.000 0.562 36 K N 7.686 128.090 120.400 0.006 0.000 2.318 36 K HA 0.262 4.550 4.320 -0.052 0.000 0.249 36 K C -1.305 175.239 176.600 -0.093 0.000 0.942 36 K CA -2.524 53.724 56.287 -0.066 0.000 0.808 36 K CB 2.298 34.717 32.500 -0.135 0.000 1.189 36 K HN -0.154 8.110 8.250 0.023 0.000 0.428 37 N N -0.871 117.775 118.700 -0.090 0.000 2.550 37 N HA -0.217 4.502 4.740 -0.035 0.000 0.186 37 N C 0.565 176.036 175.510 -0.066 0.000 1.110 37 N CA 1.720 54.734 53.050 -0.060 0.000 0.912 37 N CB -0.019 38.442 38.487 -0.043 0.000 0.968 37 N HN 0.097 8.425 8.380 -0.086 0.000 0.448 38 A N -1.301 121.431 122.820 -0.146 0.000 1.881 38 A HA 0.061 4.388 4.320 0.013 0.000 0.210 38 A C -1.673 175.927 177.584 0.026 0.000 1.239 38 A CA 1.473 53.457 52.037 -0.088 0.000 0.629 38 A CB 0.558 19.464 19.000 -0.156 0.000 0.906 38 A HN -0.489 7.465 8.150 -0.246 0.049 0.460 39 F N -5.609 114.377 119.950 0.060 0.000 2.604 39 F HA 0.240 4.762 4.527 -0.010 0.000 0.316 39 F C -1.193 174.659 175.800 0.088 0.000 1.136 39 F CA -1.878 56.142 58.000 0.034 0.000 0.989 39 F CB 1.760 40.764 39.000 0.007 0.000 1.258 39 F HN -0.814 6.963 8.300 -0.873 0.000 0.451 40 G N 0.825 109.704 108.800 0.132 0.000 2.580 40 G HA2 0.273 4.400 3.960 0.139 0.000 0.278 40 G HA3 0.273 4.276 3.960 0.071 0.000 0.278 40 G C -2.699 172.296 174.900 0.157 0.000 1.212 40 G CA -0.767 44.409 45.100 0.128 0.000 0.939 40 G HN -0.053 8.299 8.290 0.103 0.000 0.513 41 F N -3.048 116.939 119.950 0.063 0.000 2.561 41 F HA 0.856 5.595 4.527 0.085 -0.161 0.321 41 F C -0.950 174.809 175.800 -0.067 0.000 1.065 41 F CA -1.010 57.014 58.000 0.039 0.000 0.934 41 F CB 4.932 43.956 39.000 0.039 0.000 1.215 41 F HN 0.040 8.418 8.300 0.309 0.107 0.471 42 I N -0.895 119.678 120.570 0.005 0.000 2.693 42 I HA 0.281 4.330 4.170 -0.202 0.000 0.303 42 I C -2.109 173.903 176.117 -0.175 0.000 1.025 42 I CA -1.237 59.904 61.300 -0.266 0.000 1.086 42 I CB 4.535 42.131 38.000 -0.674 0.000 1.268 42 I HN 0.754 8.982 8.210 0.030 0.000 0.440 43 Q N 4.963 124.650 119.800 -0.189 0.000 2.337 43 Q HA 0.631 5.148 4.340 0.016 -0.167 0.260 43 Q C -1.999 174.125 176.000 0.207 0.000 0.982 43 Q CA -1.332 54.475 55.803 0.008 0.000 0.734 43 Q CB 3.071 31.851 28.738 0.069 0.000 1.272 43 Q HN 0.681 8.815 8.270 -0.227 0.000 0.461 44 F N 4.053 124.065 119.950 0.103 0.000 2.593 44 F HA 0.309 4.974 4.527 0.065 -0.099 0.320 44 F C -1.922 173.926 175.800 0.079 0.000 1.060 44 F CA -2.880 55.171 58.000 0.086 0.000 0.940 44 F CB 3.060 42.124 39.000 0.107 0.000 1.268 44 F HN 0.491 8.917 8.300 0.210 0.000 0.475 45 D N -0.296 120.253 120.400 0.249 0.000 2.225 45 D HA -0.047 4.840 4.640 0.176 -0.142 0.249 45 D C -0.239 176.164 176.300 0.172 0.000 1.052 45 D CA -0.194 53.919 54.000 0.188 0.000 0.909 45 D CB 1.414 42.337 40.800 0.205 0.000 1.186 45 D HN 0.097 8.429 8.370 0.180 0.147 0.431 46 N N 2.968 121.751 118.700 0.138 0.000 2.469 46 N HA -0.147 4.639 4.740 0.077 0.000 0.283 46 N C -1.509 174.057 175.510 0.095 0.000 1.326 46 N CA -0.089 53.019 53.050 0.098 0.000 0.646 46 N CB 0.059 38.595 38.487 0.082 0.000 0.894 46 N HN 0.601 9.059 8.380 0.131 0.000 0.533 47 P HA -0.255 4.220 4.420 0.092 0.000 0.218 47 P C 1.457 178.777 177.300 0.034 0.000 1.148 47 P CA 2.257 65.399 63.100 0.070 0.000 0.822 47 P CB 0.500 32.237 31.700 0.062 0.000 0.784 48 Q N -2.872 116.941 119.800 0.021 0.000 2.119 48 Q HA -0.354 3.983 4.340 -0.005 0.000 0.201 48 Q C 2.323 178.305 176.000 -0.030 0.000 0.972 48 Q CA 3.450 59.252 55.803 -0.002 0.000 0.847 48 Q CB -0.366 28.374 28.738 0.004 0.000 0.903 48 Q HN -0.096 8.304 8.270 0.031 -0.112 0.433 49 S N 0.256 115.944 115.700 -0.020 0.000 2.383 49 S HA -0.211 4.225 4.470 -0.057 0.000 0.227 49 S C 1.881 176.356 174.600 -0.207 0.000 1.026 49 S CA 3.621 61.788 58.200 -0.055 0.000 0.981 49 S CB -0.552 62.663 63.200 0.026 0.000 0.818 49 S HN -0.386 8.240 8.310 0.012 -0.309 0.472 50 V N 3.759 123.597 119.914 -0.126 0.000 2.343 50 V HA -0.370 3.480 4.120 -0.450 0.000 0.247 50 V C 2.085 178.051 176.094 -0.214 0.000 1.051 50 V CA 3.597 65.790 62.300 -0.178 0.000 1.036 50 V CB -0.960 30.921 31.823 0.096 0.000 0.654 50 V HN -0.471 7.635 8.190 -0.013 0.076 0.451 51 R N -0.376 120.060 120.500 -0.106 0.000 2.090 51 R HA -0.271 4.050 4.340 -0.032 0.000 0.228 51 R C 1.808 178.027 176.300 -0.135 0.000 1.110 51 R CA 2.310 58.365 56.100 -0.075 0.000 0.973 51 R CB -0.598 29.687 30.300 -0.025 0.000 0.869 51 R HN 0.247 8.481 8.270 -0.060 0.000 0.440 52 D N -1.016 119.276 120.400 -0.179 0.000 2.178 52 D HA -0.175 4.398 4.640 -0.111 0.000 0.202 52 D C 1.832 177.929 176.300 -0.337 0.000 0.974 52 D CA 2.952 56.844 54.000 -0.180 0.000 0.841 52 D CB -0.112 40.621 40.800 -0.113 0.000 0.953 52 D HN -0.010 8.160 8.370 -0.161 0.104 0.478 53 A N -0.942 121.435 122.820 -0.739 0.000 1.968 53 A HA -0.284 3.340 4.320 -1.161 0.000 0.217 53 A C 1.775 179.021 177.584 -0.563 0.000 1.169 53 A CA 3.014 54.251 52.037 -1.333 0.000 0.638 53 A CB -0.297 16.912 19.000 -2.986 0.000 0.812 53 A HN 0.039 7.644 8.150 -0.735 0.104 0.446 54 I N -1.035 119.426 120.570 -0.182 0.000 2.179 54 I HA -0.602 3.775 4.170 0.345 0.000 0.242 54 I C 1.869 178.007 176.117 0.034 0.000 1.088 54 I CA 4.179 65.556 61.300 0.129 0.000 1.357 54 I CB 0.041 38.105 38.000 0.107 0.000 1.051 54 I HN -0.260 7.689 8.210 -0.295 0.085 0.409 55 E N -2.041 118.143 120.200 -0.027 0.000 2.347 55 E HA -0.287 4.066 4.350 0.005 0.000 0.196 55 E C 0.749 177.349 176.600 -0.001 0.000 1.008 55 E CA 2.332 58.725 56.400 -0.011 0.000 0.852 55 E CB -0.605 29.084 29.700 -0.019 0.000 0.783 55 E HN -0.453 7.866 8.360 -0.067 0.000 0.505 56 C N -0.373 118.917 119.300 -0.017 0.000 2.543 56 C HA -0.172 4.313 4.460 0.042 0.000 0.281 56 C C 1.673 176.711 174.990 0.079 0.000 1.276 56 C CA 2.711 61.749 59.018 0.033 0.000 1.700 56 C CB 1.062 28.826 27.740 0.040 0.000 2.093 56 C HN -0.488 7.551 8.230 -0.081 0.143 0.488 57 E N -0.680 119.591 120.200 0.119 0.000 2.075 57 E HA -0.001 4.434 4.350 0.143 0.000 0.190 57 E C 1.400 178.058 176.600 0.098 0.000 0.969 57 E CA 1.562 58.059 56.400 0.162 0.000 0.815 57 E CB 0.287 30.172 29.700 0.308 0.000 0.776 57 E HN 0.091 8.511 8.360 0.101 0.000 0.457 58 S N -2.038 113.713 115.700 0.085 0.000 2.786 58 S HA -0.024 4.453 4.470 0.012 0.000 0.223 58 S C -0.314 174.301 174.600 0.025 0.000 0.956 58 S CA -0.198 58.020 58.200 0.031 0.000 0.961 58 S CB -0.200 63.008 63.200 0.013 0.000 0.784 58 S HN -0.485 7.897 8.310 0.119 0.000 0.519 59 Q N 1.028 120.849 119.800 0.036 0.000 2.349 59 Q HA -0.134 4.220 4.340 0.024 0.000 0.287 59 Q C -0.896 175.123 176.000 0.031 0.000 1.044 59 Q CA 0.989 56.811 55.803 0.031 0.000 0.918 59 Q CB 0.627 29.387 28.738 0.036 0.000 1.242 59 Q HN -0.740 7.440 8.270 0.049 0.119 0.405 60 E N 3.786 124.005 120.200 0.032 0.000 2.256 60 E HA 0.215 4.593 4.350 0.047 0.000 0.268 60 E C -1.248 175.385 176.600 0.055 0.000 0.877 60 E CA -0.597 55.827 56.400 0.040 0.000 0.757 60 E CB 1.542 31.256 29.700 0.023 0.000 1.183 60 E HN 0.232 8.608 8.360 0.027 0.000 0.418 61 M N 5.562 125.221 119.600 0.097 0.000 2.494 61 M HA 0.224 4.758 4.480 0.091 0.000 0.300 61 M C 0.458 176.823 176.300 0.110 0.000 1.189 61 M CA -0.694 54.690 55.300 0.140 0.000 0.982 61 M CB 1.312 34.067 32.600 0.259 0.000 1.534 61 M HN 0.280 8.636 8.290 0.109 0.000 0.488 62 N N 1.902 120.594 118.700 -0.012 0.000 3.115 62 N HA -0.026 4.656 4.740 -0.096 0.000 0.305 62 N C -1.540 173.720 175.510 -0.417 0.000 1.305 62 N CA 0.310 53.246 53.050 -0.189 0.000 1.154 62 N CB -1.487 36.861 38.487 -0.232 0.000 1.454 62 N HN 0.381 8.753 8.380 -0.013 0.000 0.551 63 F N -0.592 119.352 119.950 -0.009 0.000 2.835 63 F HA 0.109 4.631 4.527 -0.008 0.000 0.342 63 F C -1.177 174.616 175.800 -0.013 0.000 1.202 63 F CA -0.954 57.041 58.000 -0.009 0.000 1.240 63 F CB -0.019 38.977 39.000 -0.007 0.000 1.005 63 F HN -0.292 8.007 8.300 0.172 0.104 0.507 64 G N -0.265 108.588 108.800 0.087 0.000 2.693 64 G HA2 -0.408 3.562 3.960 0.016 0.000 0.226 64 G HA3 -0.408 3.582 3.960 0.049 0.000 0.226 64 G C -1.076 173.847 174.900 0.038 0.000 1.354 64 G CA -0.656 44.472 45.100 0.046 0.000 0.873 64 G HN -0.373 7.935 8.290 0.030 0.000 0.562 65 K N 2.340 122.747 120.400 0.012 0.000 2.237 65 K HA -0.079 4.234 4.320 -0.011 0.000 0.283 65 K C -0.145 176.450 176.600 -0.007 0.000 1.080 65 K CA 0.241 56.523 56.287 -0.009 0.000 0.965 65 K CB -1.106 31.377 32.500 -0.029 0.000 1.098 65 K HN 0.192 8.445 8.250 0.007 0.000 0.434 66 K N 1.634 122.033 120.400 -0.002 0.000 2.370 66 K HA 0.128 4.441 4.320 -0.011 0.000 0.194 66 K C -0.741 175.843 176.600 -0.027 0.000 1.070 66 K CA 0.336 56.618 56.287 -0.007 0.000 0.998 66 K CB 1.528 34.034 32.500 0.010 0.000 0.911 66 K HN -0.128 8.126 8.250 0.005 0.000 0.533 67 L N -1.349 119.852 121.223 -0.037 0.000 2.445 67 L HA 0.278 4.572 4.340 -0.075 0.000 0.262 67 L C -1.618 175.199 176.870 -0.089 0.000 0.974 67 L CA -0.882 53.921 54.840 -0.061 0.000 0.822 67 L CB 3.366 45.401 42.059 -0.040 0.000 1.339 67 L HN -0.509 7.703 8.230 -0.029 0.000 0.409 68 I N 2.315 122.800 120.570 -0.141 0.000 2.503 68 I HA 0.213 4.292 4.170 -0.152 0.000 0.282 68 I C -1.714 174.247 176.117 -0.261 0.000 1.059 68 I CA -0.417 60.766 61.300 -0.194 0.000 1.081 68 I CB 1.390 39.246 38.000 -0.240 0.000 1.210 68 I HN 0.179 8.298 8.210 -0.152 0.000 0.450 69 L N 6.296 127.392 121.223 -0.212 0.000 2.408 69 L HA 0.789 5.094 4.340 -0.334 -0.165 0.268 69 L C -1.228 175.558 176.870 -0.140 0.000 0.986 69 L CA -1.487 53.216 54.840 -0.229 0.000 0.820 69 L CB 3.027 44.976 42.059 -0.183 0.000 1.303 69 L HN 0.105 8.247 8.230 -0.147 0.000 0.411 70 E N 3.230 123.358 120.200 -0.120 0.000 2.290 70 E HA 0.341 4.696 4.350 0.008 0.000 0.274 70 E C -2.548 174.094 176.600 0.070 0.000 0.889 70 E CA -1.123 55.276 56.400 -0.001 0.000 0.760 70 E CB 3.925 33.647 29.700 0.037 0.000 1.206 70 E HN 0.441 8.687 8.360 -0.190 0.000 0.419 71 V N 7.200 127.164 119.914 0.084 0.000 2.465 71 V HA 0.383 4.715 4.120 0.113 -0.144 0.279 71 V C -0.525 175.631 176.094 0.102 0.000 1.045 71 V CA -0.674 61.686 62.300 0.100 0.000 0.938 71 V CB 1.488 33.364 31.823 0.089 0.000 0.986 71 V HN 0.442 8.673 8.190 0.067 0.000 0.467 72 S N 9.580 125.349 115.700 0.115 0.000 2.528 72 S HA 0.294 4.812 4.470 0.080 0.000 0.303 72 S C -0.346 174.302 174.600 0.081 0.000 1.123 72 S CA -1.065 57.193 58.200 0.096 0.000 1.138 72 S CB 0.236 63.500 63.200 0.107 0.000 0.984 72 S HN 0.937 9.216 8.310 0.127 0.107 0.474 73 S N 8.831 124.570 115.700 0.065 0.000 2.942 73 S HA -0.072 4.440 4.470 0.070 0.000 0.244 73 S C -0.449 174.182 174.600 0.051 0.000 1.011 73 S CA -0.302 57.934 58.200 0.059 0.000 1.102 73 S CB -0.565 62.665 63.200 0.049 0.000 0.812 73 S HN 0.622 8.968 8.310 0.060 0.000 0.486 74 S N 3.764 119.494 115.700 0.051 0.000 2.519 74 S HA -0.191 4.298 4.470 0.032 0.000 0.310 74 S C -0.087 174.540 174.600 0.044 0.000 1.201 74 S CA 0.947 59.170 58.200 0.040 0.000 1.179 74 S CB 0.055 63.274 63.200 0.032 0.000 1.104 74 S HN -0.420 7.799 8.310 0.058 0.126 0.527 75 N N 7.841 126.565 118.700 0.039 0.000 2.542 75 N HA -0.114 4.827 4.740 0.051 -0.171 0.234 75 N C -2.011 173.520 175.510 0.035 0.000 1.257 75 N CA -0.854 52.221 53.050 0.041 0.000 0.883 75 N CB -0.373 38.135 38.487 0.036 0.000 1.197 75 N HN 0.350 8.751 8.380 0.034 0.000 0.488 76 A N -1.901 120.939 122.820 0.033 0.000 2.475 76 A HA 0.517 4.852 4.320 0.024 0.000 0.301 76 A C -2.256 175.342 177.584 0.025 0.000 1.059 76 A CA -1.027 51.025 52.037 0.024 0.000 0.710 76 A CB 2.466 21.475 19.000 0.016 0.000 1.288 76 A HN -0.521 7.522 8.150 0.036 0.128 0.408 77 R N 0.000 120.513 120.500 0.021 0.000 0.000 77 R HA 0.000 4.351 4.340 0.019 0.000 0.000 77 R CA 0.000 56.112 56.100 0.020 0.000 0.000 77 R CB 0.000 30.319 30.300 0.031 0.000 0.000 77 R HN 0.000 8.282 8.270 0.019 0.000 0.000