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 2ev8_1_A DATA FIRST_RESID 69 DATA SEQUENCE VRLIQFEKVT EEPMGITLKL NEKQSCTVAR ILHGGMIHRQ GSLHVGDEIL DATA SEQUENCE EINGTNVTNH SVDQLQKAMK ETKGMISLKV IPNQQ 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 69 V HA 0.000 4.129 4.120 0.014 0.000 0.244 69 V C 0.000 176.103 176.094 0.015 0.000 1.182 69 V CA 0.000 62.307 62.300 0.011 0.000 1.235 69 V CB 0.000 31.826 31.823 0.004 0.000 1.184 70 R N -1.184 119.324 120.500 0.013 0.000 2.692 70 R HA 0.496 4.841 4.340 0.009 0.000 0.269 70 R C -2.478 173.820 176.300 -0.003 0.000 1.030 70 R CA -1.268 54.839 56.100 0.012 0.000 0.882 70 R CB 3.954 34.273 30.300 0.031 0.000 1.250 70 R HN 0.108 8.384 8.270 0.010 0.000 0.465 71 L N -1.034 120.180 121.223 -0.014 0.000 2.371 71 L HA 1.112 5.718 4.340 -0.035 -0.288 0.262 71 L C -1.632 175.212 176.870 -0.044 0.000 1.006 71 L CA -1.425 53.394 54.840 -0.034 0.000 0.818 71 L CB 4.046 46.081 42.059 -0.041 0.000 1.354 71 L HN 0.261 8.484 8.230 -0.011 0.000 0.415 72 I N 0.459 120.984 120.570 -0.074 0.000 2.500 72 I HA 0.219 4.361 4.170 -0.047 0.000 0.286 72 I C -1.416 174.579 176.117 -0.202 0.000 1.063 72 I CA -1.102 60.151 61.300 -0.079 0.000 1.062 72 I CB 1.558 39.551 38.000 -0.012 0.000 1.223 72 I HN -0.138 8.091 8.210 -0.094 -0.076 0.435 73 Q N 6.970 126.678 119.800 -0.153 0.000 2.347 73 Q HA 1.024 5.474 4.340 -0.391 -0.344 0.262 73 Q C -0.601 175.337 176.000 -0.102 0.000 0.980 73 Q CA -1.009 54.663 55.803 -0.218 0.000 0.867 73 Q CB 2.202 30.870 28.738 -0.116 0.000 1.242 73 Q HN 0.294 8.519 8.270 -0.075 0.000 0.453 74 F N 2.426 122.373 119.950 -0.004 0.000 2.664 74 F HA 0.554 5.079 4.527 -0.004 0.000 0.329 74 F C -2.284 173.515 175.800 -0.001 0.000 1.090 74 F CA -2.763 55.235 58.000 -0.003 0.000 0.978 74 F CB 2.457 41.456 39.000 -0.003 0.000 1.378 74 F HN 0.051 7.881 8.300 -0.785 0.000 0.495 75 E N -2.088 118.348 120.200 0.394 0.000 2.133 75 E HA 0.121 4.602 4.350 0.217 0.000 0.274 75 E C -1.227 175.495 176.600 0.202 0.000 0.930 75 E CA -1.743 54.800 56.400 0.238 0.000 0.770 75 E CB 0.957 30.727 29.700 0.116 0.000 1.104 75 E HN 0.181 8.734 8.360 0.321 0.000 0.403 76 K N 5.963 126.485 120.400 0.202 0.000 2.414 76 K HA 0.144 4.479 4.320 0.025 0.000 0.251 76 K C -1.813 174.823 176.600 0.061 0.000 1.037 76 K CA -0.485 55.866 56.287 0.106 0.000 0.980 76 K CB 0.041 32.643 32.500 0.170 0.000 1.280 76 K HN 0.465 8.692 8.250 0.211 0.149 0.451 77 V N 0.648 120.580 119.914 0.029 0.000 3.062 77 V HA -0.014 4.117 4.120 0.020 0.000 0.230 77 V C -0.237 175.860 176.094 0.006 0.000 1.664 77 V CA 0.302 62.614 62.300 0.020 0.000 1.076 77 V CB 2.468 34.306 31.823 0.025 0.000 1.030 77 V HN 0.295 8.493 8.190 0.014 0.000 0.437 78 T N 0.903 115.457 114.554 0.001 0.000 2.836 78 T HA -0.196 4.153 4.350 -0.002 0.000 0.343 78 T C 0.139 174.832 174.700 -0.011 0.000 1.081 78 T CA 1.173 63.269 62.100 -0.007 0.000 1.126 78 T CB 0.775 69.634 68.868 -0.015 0.000 1.060 78 T HN -0.398 7.845 8.240 0.005 0.000 0.536 79 E N 0.219 120.413 120.200 -0.010 0.000 2.403 79 E HA -0.071 4.273 4.350 -0.010 0.000 0.187 79 E C -0.938 175.653 176.600 -0.016 0.000 1.073 79 E CA 0.558 56.951 56.400 -0.011 0.000 0.888 79 E CB 0.001 29.697 29.700 -0.007 0.000 1.035 79 E HN 0.358 8.713 8.360 -0.008 0.000 0.471 80 E N -1.200 118.987 120.200 -0.022 0.000 3.653 80 E HA 0.255 4.589 4.350 -0.027 0.000 0.275 80 E C -2.715 173.860 176.600 -0.041 0.000 1.139 80 E CA -2.783 53.600 56.400 -0.027 0.000 1.227 80 E CB -0.388 29.299 29.700 -0.021 0.000 1.277 80 E HN -0.378 7.850 8.360 -0.022 0.119 0.394 81 P HA -0.096 4.265 4.420 -0.098 0.000 0.272 81 P C 0.633 177.869 177.300 -0.105 0.000 1.225 81 P CA 0.011 63.056 63.100 -0.091 0.000 0.800 81 P CB 0.814 32.456 31.700 -0.097 0.000 0.894 82 M N -0.310 119.191 119.600 -0.166 0.000 2.267 82 M HA -0.204 4.217 4.480 -0.100 0.000 0.263 82 M C 0.906 177.138 176.300 -0.113 0.000 1.063 82 M CA 1.773 56.984 55.300 -0.149 0.000 1.090 82 M CB 0.344 32.803 32.600 -0.234 0.000 1.392 82 M HN 0.205 8.355 8.290 -0.232 0.000 0.422 83 G N -2.612 106.117 108.800 -0.117 0.000 2.460 83 G HA2 -0.311 3.606 3.960 -0.072 0.000 0.259 83 G HA3 -0.311 3.612 3.960 -0.062 0.000 0.259 83 G C -1.773 173.087 174.900 -0.067 0.000 0.959 83 G CA -0.362 44.691 45.100 -0.078 0.000 1.330 83 G HN 0.135 8.305 8.290 -0.145 0.033 0.451 84 I N -2.631 117.900 120.570 -0.065 0.000 2.892 84 I HA 0.503 4.742 4.170 -0.024 -0.084 0.306 84 I C -2.260 173.851 176.117 -0.010 0.000 1.078 84 I CA -2.577 58.703 61.300 -0.033 0.000 1.032 84 I CB 4.276 42.257 38.000 -0.033 0.000 1.229 84 I HN -0.507 7.656 8.210 -0.078 0.000 0.435 85 T N 2.481 117.039 114.554 0.008 0.000 2.868 85 T HA 0.451 4.812 4.350 0.018 0.000 0.306 85 T C -2.226 172.490 174.700 0.027 0.000 1.224 85 T CA -1.321 60.789 62.100 0.016 0.000 1.012 85 T CB 3.281 72.155 68.868 0.011 0.000 1.221 85 T HN 0.306 8.552 8.240 0.011 0.000 0.499 86 L N -3.045 118.196 121.223 0.030 0.000 2.409 86 L HA 0.489 4.888 4.340 0.033 -0.039 0.262 86 L C -1.891 174.995 176.870 0.028 0.000 0.992 86 L CA -1.187 53.673 54.840 0.033 0.000 0.817 86 L CB 3.671 45.754 42.059 0.040 0.000 1.350 86 L HN -0.024 8.223 8.230 0.028 0.000 0.411 87 K N 0.714 121.130 120.400 0.026 0.000 2.427 87 K HA 0.367 4.700 4.320 0.022 0.000 0.252 87 K C -1.761 174.852 176.600 0.021 0.000 0.931 87 K CA -1.057 55.243 56.287 0.022 0.000 0.793 87 K CB 3.011 35.523 32.500 0.020 0.000 1.211 87 K HN 0.651 8.837 8.250 0.028 0.081 0.426 88 L N -0.870 120.364 121.223 0.019 0.000 2.350 88 L HA 0.416 4.766 4.340 0.016 0.000 0.260 88 L C -0.839 176.038 176.870 0.013 0.000 1.015 88 L CA -2.621 52.228 54.840 0.016 0.000 0.821 88 L CB 2.666 44.734 42.059 0.015 0.000 1.370 88 L HN 0.040 8.281 8.230 0.018 0.000 0.416 89 N N -1.818 116.888 118.700 0.010 0.000 2.260 89 N HA -0.151 4.594 4.740 0.009 0.000 0.270 89 N C 0.774 176.289 175.510 0.007 0.000 1.281 89 N CA -0.168 52.887 53.050 0.008 0.000 0.918 89 N CB 0.489 38.980 38.487 0.007 0.000 1.028 89 N HN -0.000 8.386 8.380 0.010 0.000 0.482 90 E N -5.001 115.202 120.200 0.006 0.000 2.512 90 E HA -0.093 4.261 4.350 0.007 0.000 0.195 90 E C -0.128 176.474 176.600 0.003 0.000 1.083 90 E CA 1.564 57.967 56.400 0.005 0.000 0.873 90 E CB -0.807 28.896 29.700 0.004 0.000 0.897 90 E HN 0.450 8.813 8.360 0.005 0.000 0.514 91 K N -2.100 118.302 120.400 0.002 0.000 2.373 91 K HA 0.108 4.427 4.320 -0.002 0.000 0.202 91 K C -1.707 174.891 176.600 -0.003 0.000 1.025 91 K CA -1.666 54.620 56.287 -0.001 0.000 1.115 91 K CB -0.321 32.178 32.500 -0.002 0.000 0.858 91 K HN -0.779 7.559 8.250 0.003 -0.086 0.525 92 Q N -3.238 116.563 119.800 0.002 0.000 2.451 92 Q HA -0.403 3.942 4.340 0.009 0.000 0.305 92 Q C -0.839 175.161 176.000 -0.001 0.000 1.345 92 Q CA 0.725 56.530 55.803 0.003 0.000 0.854 92 Q CB -2.464 26.274 28.738 0.000 0.000 1.162 92 Q HN -0.649 7.559 8.270 0.005 0.064 0.440 93 S N -2.816 112.886 115.700 0.003 0.000 2.701 93 S HA -0.140 4.327 4.470 -0.003 0.000 0.220 93 S C -0.060 174.546 174.600 0.009 0.000 0.954 93 S CA 0.055 58.257 58.200 0.002 0.000 0.936 93 S CB 0.032 63.234 63.200 0.004 0.000 0.777 93 S HN 0.176 8.489 8.310 0.005 0.000 0.518 94 C N -2.440 116.868 119.300 0.014 0.000 2.272 94 C HA -0.374 4.101 4.460 0.025 0.000 0.207 94 C C -1.176 173.829 174.990 0.025 0.000 1.209 94 C CA -0.147 58.885 59.018 0.023 0.000 2.807 94 C CB -1.948 25.808 27.740 0.026 0.000 1.686 94 C HN -0.215 7.912 8.230 0.013 0.110 0.301 95 T N 5.105 119.674 114.554 0.026 0.000 2.756 95 T HA 0.192 4.701 4.350 0.031 -0.140 0.290 95 T C 0.103 174.824 174.700 0.034 0.000 0.985 95 T CA -0.083 62.035 62.100 0.029 0.000 0.955 95 T CB 1.446 70.329 68.868 0.024 0.000 0.930 95 T HN -0.701 7.449 8.240 0.024 0.105 0.451 96 V N 7.571 127.510 119.914 0.042 0.000 2.902 96 V HA -0.617 3.531 4.120 0.046 0.000 0.297 96 V C -1.744 174.375 176.094 0.041 0.000 1.230 96 V CA 3.622 65.950 62.300 0.046 0.000 1.344 96 V CB -0.197 31.658 31.823 0.054 0.000 0.889 96 V HN 0.384 8.600 8.190 0.043 0.000 0.515 97 A N 7.289 130.133 122.820 0.039 0.000 2.007 97 A HA 0.269 4.610 4.320 0.035 0.000 0.200 97 A C -0.927 176.680 177.584 0.038 0.000 2.019 97 A CA 0.581 52.639 52.037 0.035 0.000 1.002 97 A CB 1.757 20.773 19.000 0.028 0.000 1.213 97 A HN 0.581 8.672 8.150 0.039 0.083 0.635 98 R N -3.077 117.442 120.500 0.032 0.000 2.919 98 R HA 0.307 4.673 4.340 0.043 0.000 0.260 98 R C -1.983 174.334 176.300 0.027 0.000 1.067 98 R CA -1.553 54.566 56.100 0.032 0.000 1.003 98 R CB 2.224 32.536 30.300 0.020 0.000 1.192 98 R HN -0.220 7.961 8.270 0.028 0.105 0.488 99 I N 0.027 120.611 120.570 0.022 0.000 2.563 99 I HA 0.182 4.348 4.170 -0.007 0.000 0.281 99 I C -1.264 174.797 176.117 -0.095 0.000 1.110 99 I CA -0.309 60.995 61.300 0.006 0.000 1.073 99 I CB 2.027 40.082 38.000 0.091 0.000 1.215 99 I HN 0.246 8.470 8.210 0.024 0.000 0.460 100 L N 7.938 129.113 121.223 -0.079 0.000 2.559 100 L HA -0.129 4.185 4.340 -0.045 0.000 0.282 100 L C -1.062 175.702 176.870 -0.177 0.000 1.232 100 L CA 0.417 55.207 54.840 -0.084 0.000 0.885 100 L CB 1.163 43.191 42.059 -0.051 0.000 1.131 100 L HN 0.464 8.663 8.230 -0.052 0.000 0.498 101 H N 3.593 122.420 119.070 -0.405 0.000 2.972 101 H HA -0.161 3.919 4.556 -0.793 0.000 0.343 101 H C 1.352 176.618 175.328 -0.104 0.000 1.054 101 H CA 1.464 57.278 56.048 -0.389 0.000 1.412 101 H CB 0.119 29.742 29.762 -0.231 0.000 1.385 101 H HN 0.150 8.510 8.280 0.133 0.000 0.600 102 G N 2.943 111.804 108.800 0.100 0.000 2.855 102 G HA2 -0.315 3.695 3.960 0.084 0.000 0.352 102 G HA3 -0.315 3.682 3.960 0.061 0.000 0.352 102 G C -0.383 174.534 174.900 0.029 0.000 1.415 102 G CA -0.432 44.712 45.100 0.073 0.000 0.871 102 G HN -0.150 8.246 8.290 0.177 0.000 0.543 103 G N -2.887 105.919 108.800 0.010 0.000 4.013 103 G HA2 -0.325 3.619 3.960 -0.026 0.000 0.255 103 G HA3 -0.325 3.608 3.960 -0.045 0.000 0.255 103 G C -1.012 173.876 174.900 -0.021 0.000 1.765 103 G CA 0.694 45.781 45.100 -0.023 0.000 1.396 103 G HN 0.210 8.511 8.290 0.018 0.000 0.605 104 M N -1.019 118.566 119.600 -0.026 0.000 1.554 104 M HA -0.036 4.453 4.480 0.015 0.000 0.221 104 M C -0.154 176.154 176.300 0.014 0.000 0.956 104 M CA 1.797 57.096 55.300 -0.002 0.000 0.892 104 M CB 1.045 33.644 32.600 -0.001 0.000 1.799 104 M HN -0.358 7.914 8.290 -0.030 0.000 0.677 105 I N 0.189 120.752 120.570 -0.012 0.000 2.094 105 I HA -0.392 3.810 4.170 0.054 0.000 0.234 105 I C 1.396 177.530 176.117 0.028 0.000 1.063 105 I CA 3.423 64.735 61.300 0.020 0.000 1.328 105 I CB -1.150 36.849 38.000 -0.002 0.000 1.058 105 I HN -0.216 7.953 8.210 -0.069 0.000 0.400 106 H N -0.333 118.691 119.070 -0.077 0.000 2.460 106 H HA -0.356 4.132 4.556 -0.112 0.000 0.297 106 H C 1.601 176.875 175.328 -0.091 0.000 1.103 106 H CA 3.247 59.230 56.048 -0.108 0.000 1.292 106 H CB 0.241 29.909 29.762 -0.157 0.000 1.376 106 H HN 0.133 8.485 8.280 0.120 0.000 0.531 107 R N -4.745 115.750 120.500 -0.008 0.000 2.210 107 R HA -0.108 4.188 4.340 -0.073 0.000 0.203 107 R C 1.604 177.874 176.300 -0.051 0.000 1.010 107 R CA 1.007 57.083 56.100 -0.039 0.000 1.008 107 R CB -0.221 30.081 30.300 0.003 0.000 0.923 107 R HN 0.052 8.225 8.270 0.039 0.121 0.469 108 Q N -1.298 118.480 119.800 -0.036 0.000 2.062 108 Q HA -0.291 4.041 4.340 -0.014 0.000 0.209 108 Q C 1.977 177.933 176.000 -0.073 0.000 0.996 108 Q CA 2.775 58.558 55.803 -0.034 0.000 0.859 108 Q CB 0.208 28.938 28.738 -0.013 0.000 0.920 108 Q HN -0.251 7.785 8.270 -0.019 0.223 0.415 109 G N -3.496 105.233 108.800 -0.119 0.000 2.900 109 G HA2 -0.405 3.461 3.960 -0.157 0.000 0.223 109 G HA3 -0.405 3.496 3.960 -0.099 0.000 0.223 109 G C 0.234 175.019 174.900 -0.192 0.000 1.293 109 G CA 0.742 45.760 45.100 -0.136 0.000 0.792 109 G HN -0.257 7.954 8.290 -0.131 0.000 0.527 110 S N 2.034 117.629 115.700 -0.176 0.000 2.440 110 S HA -0.139 4.210 4.470 -0.202 0.000 0.238 110 S C 0.535 174.800 174.600 -0.558 0.000 1.010 110 S CA 1.421 59.472 58.200 -0.248 0.000 0.972 110 S CB -0.052 63.080 63.200 -0.114 0.000 0.774 110 S HN -0.368 7.783 8.310 -0.116 0.090 0.501 111 L N -0.029 120.949 121.223 -0.409 0.000 2.467 111 L HA -0.037 4.134 4.340 -0.281 0.000 0.270 111 L C -0.375 176.137 176.870 -0.596 0.000 1.205 111 L CA 0.680 55.300 54.840 -0.365 0.000 0.828 111 L CB 0.323 42.301 42.059 -0.135 0.000 1.101 111 L HN -0.241 7.784 8.230 -0.259 0.050 0.479 112 H N 0.853 119.929 119.070 0.010 0.000 3.177 112 H HA 0.275 4.829 4.556 -0.002 0.000 0.314 112 H C -0.934 174.403 175.328 0.015 0.000 1.059 112 H CA -1.619 54.432 56.048 0.006 0.000 1.515 112 H CB 1.116 30.880 29.762 0.003 0.000 1.672 112 H HN 0.199 8.443 8.280 -0.060 0.000 0.514 113 V N 2.779 122.764 119.914 0.119 0.000 2.814 113 V HA -0.568 3.595 4.120 0.072 0.000 0.307 113 V C 0.903 177.043 176.094 0.076 0.000 1.089 113 V CA 2.756 65.106 62.300 0.083 0.000 1.212 113 V CB 0.034 31.900 31.823 0.070 0.000 0.912 113 V HN 0.550 8.807 8.190 0.111 0.000 0.497 114 G N 5.240 114.075 108.800 0.058 0.000 2.217 114 G HA2 -0.402 3.661 3.960 0.038 0.000 0.246 114 G HA3 -0.402 3.582 3.960 0.041 0.000 0.246 114 G C -0.578 174.349 174.900 0.045 0.000 0.990 114 G CA -0.346 44.781 45.100 0.045 0.000 0.627 114 G HN 0.156 8.367 8.290 0.055 0.113 0.522 115 D N 2.109 122.546 120.400 0.062 0.000 2.345 115 D HA 0.070 4.737 4.640 0.045 0.000 0.247 115 D C -0.660 175.668 176.300 0.046 0.000 1.108 115 D CA 0.505 54.540 54.000 0.059 0.000 0.894 115 D CB 0.474 41.329 40.800 0.092 0.000 1.203 115 D HN -0.523 7.801 8.370 0.079 0.093 0.430 116 E N 0.882 121.103 120.200 0.034 0.000 2.343 116 E HA 0.301 4.844 4.350 0.028 -0.176 0.269 116 E C -1.064 175.553 176.600 0.027 0.000 1.047 116 E CA -0.337 56.080 56.400 0.027 0.000 0.874 116 E CB 1.553 31.264 29.700 0.018 0.000 1.033 116 E HN 0.158 8.537 8.360 0.031 0.000 0.409 117 I N 0.788 121.373 120.570 0.025 0.000 2.406 117 I HA 0.500 4.866 4.170 0.021 -0.183 0.290 117 I C 0.549 176.674 176.117 0.013 0.000 0.999 117 I CA -1.170 60.144 61.300 0.022 0.000 1.124 117 I CB 1.778 39.796 38.000 0.031 0.000 1.289 117 I HN 0.532 8.756 8.210 0.024 0.000 0.441 118 L N 2.868 124.095 121.223 0.007 0.000 2.162 118 L HA 0.149 4.485 4.340 -0.006 0.000 0.205 118 L C -1.192 175.676 176.870 -0.003 0.000 1.086 118 L CA 1.561 56.399 54.840 -0.002 0.000 0.778 118 L CB 0.947 43.003 42.059 -0.004 0.000 0.928 118 L HN 0.319 8.553 8.230 0.008 0.000 0.446 119 E N -5.927 114.274 120.200 0.002 0.000 2.422 119 E HA 0.412 4.954 4.350 0.017 -0.182 0.289 119 E C -1.898 174.703 176.600 0.001 0.000 0.985 119 E CA -1.375 55.029 56.400 0.007 0.000 0.812 119 E CB 3.465 33.166 29.700 0.003 0.000 1.226 119 E HN -0.835 7.526 8.360 0.002 0.000 0.419 120 I N -1.291 119.283 120.570 0.008 0.000 2.603 120 I HA 0.712 5.072 4.170 -0.036 -0.211 0.300 120 I C -0.337 175.767 176.117 -0.022 0.000 1.017 120 I CA -3.433 57.858 61.300 -0.015 0.000 1.098 120 I CB 3.023 41.024 38.000 0.002 0.000 1.279 120 I HN 0.020 8.245 8.210 0.025 0.000 0.437 121 N N 6.127 124.791 118.700 -0.061 0.000 2.686 121 N HA -0.350 4.343 4.740 -0.079 0.000 0.249 121 N C 0.173 175.667 175.510 -0.026 0.000 1.082 121 N CA 1.303 54.320 53.050 -0.056 0.000 0.725 121 N CB -0.639 37.821 38.487 -0.046 0.000 1.009 121 N HN 1.059 9.270 8.380 -0.095 0.111 0.545 122 G N -5.220 103.569 108.800 -0.019 0.000 2.160 122 G HA2 -0.502 3.455 3.960 -0.006 0.000 0.244 122 G HA3 -0.502 3.454 3.960 -0.007 0.000 0.244 122 G C -0.987 173.922 174.900 0.014 0.000 1.022 122 G CA 0.186 45.283 45.100 -0.005 0.000 0.741 122 G HN 0.197 8.435 8.290 -0.026 0.036 0.508 123 T N 1.608 116.176 114.554 0.025 0.000 2.786 123 T HA -0.010 4.381 4.350 0.068 0.000 0.283 123 T C -1.240 173.502 174.700 0.070 0.000 0.992 123 T CA -0.400 61.736 62.100 0.061 0.000 0.954 123 T CB 1.851 70.760 68.868 0.069 0.000 0.934 123 T HN -0.093 8.029 8.240 0.014 0.126 0.440 124 N N 8.990 127.736 118.700 0.077 0.000 2.484 124 N HA -0.193 4.546 4.740 -0.002 0.000 0.295 124 N C 1.058 176.550 175.510 -0.031 0.000 1.240 124 N CA 0.978 54.034 53.050 0.010 0.000 1.085 124 N CB -0.760 37.713 38.487 -0.023 0.000 1.465 124 N HN 0.619 9.059 8.380 0.100 0.000 0.496 125 V N -2.184 117.738 119.914 0.013 0.000 3.305 125 V HA 0.004 4.181 4.120 0.095 0.000 0.269 125 V C 0.517 176.578 176.094 -0.055 0.000 1.157 125 V CA 1.868 64.181 62.300 0.022 0.000 1.157 125 V CB -0.484 31.367 31.823 0.047 0.000 0.772 125 V HN 0.130 8.312 8.190 0.021 0.021 0.498 126 T N -1.305 113.196 114.554 -0.088 0.000 3.535 126 T HA 0.094 4.410 4.350 -0.056 0.000 0.238 126 T C -0.802 173.812 174.700 -0.143 0.000 0.909 126 T CA 0.008 62.057 62.100 -0.085 0.000 0.928 126 T CB -1.795 67.038 68.868 -0.058 0.000 1.134 126 T HN -0.218 7.895 8.240 -0.079 0.079 0.627 127 N N -0.005 118.555 118.700 -0.233 0.000 2.370 127 N HA 0.067 4.715 4.740 -0.154 0.000 0.313 127 N C -0.846 174.531 175.510 -0.221 0.000 0.694 127 N CA 1.383 54.267 53.050 -0.278 0.000 0.849 127 N CB 2.233 40.462 38.487 -0.429 0.000 2.143 127 N HN -0.418 7.708 8.380 -0.228 0.117 1.284 128 H N 1.698 120.772 119.070 0.007 0.000 2.607 128 H HA 0.118 4.678 4.556 0.007 0.000 0.367 128 H C -0.553 174.781 175.328 0.010 0.000 1.181 128 H CA -0.078 55.975 56.048 0.008 0.000 1.402 128 H CB 0.509 30.276 29.762 0.008 0.000 1.474 128 H HN -0.215 7.591 8.280 -0.790 0.000 0.596 129 S N -0.607 115.176 115.700 0.138 0.000 2.584 129 S HA -0.012 4.492 4.470 0.057 0.000 0.270 129 S C 1.145 175.790 174.600 0.075 0.000 1.346 129 S CA -0.162 58.084 58.200 0.077 0.000 1.018 129 S CB 0.960 64.193 63.200 0.056 0.000 0.899 129 S HN 0.040 8.442 8.310 0.153 0.000 0.542 130 V N 2.546 122.491 119.914 0.052 0.000 2.392 130 V HA -0.398 3.756 4.120 0.056 0.000 0.249 130 V C 0.955 177.076 176.094 0.045 0.000 1.059 130 V CA 3.787 66.116 62.300 0.048 0.000 1.051 130 V CB 0.068 31.913 31.823 0.037 0.000 0.658 130 V HN 0.648 8.863 8.190 0.042 0.000 0.455 131 D N -2.102 118.320 120.400 0.037 0.000 2.178 131 D HA -0.239 4.688 4.640 0.026 -0.272 0.201 131 D C 2.624 178.940 176.300 0.027 0.000 0.980 131 D CA 3.385 57.402 54.000 0.028 0.000 0.842 131 D CB -0.386 40.426 40.800 0.021 0.000 0.948 131 D HN 0.449 8.829 8.370 0.036 0.011 0.472 132 Q N -1.069 118.752 119.800 0.035 0.000 2.079 132 Q HA -0.257 4.083 4.340 0.001 0.000 0.200 132 Q C 2.797 178.812 176.000 0.025 0.000 0.974 132 Q CA 2.787 58.602 55.803 0.020 0.000 0.840 132 Q CB 0.138 28.891 28.738 0.026 0.000 0.898 132 Q HN -0.600 7.573 8.270 0.047 0.126 0.430 133 L N -0.722 120.535 121.223 0.057 0.000 2.044 133 L HA -0.242 4.135 4.340 0.062 0.000 0.205 133 L C 2.199 179.101 176.870 0.054 0.000 1.075 133 L CA 2.020 56.898 54.840 0.064 0.000 0.747 133 L CB -1.322 40.785 42.059 0.080 0.000 0.903 133 L HN -0.430 7.752 8.230 0.069 0.089 0.435 134 Q N -1.412 118.417 119.800 0.049 0.000 2.062 134 Q HA -0.467 3.907 4.340 0.057 0.000 0.209 134 Q C 2.618 178.641 176.000 0.039 0.000 0.996 134 Q CA 3.780 59.610 55.803 0.045 0.000 0.859 134 Q CB -0.438 28.319 28.738 0.032 0.000 0.920 134 Q HN 0.523 8.712 8.270 0.047 0.109 0.415 135 K N -1.355 119.061 120.400 0.027 0.000 2.155 135 K HA -0.210 4.122 4.320 0.020 0.000 0.203 135 K C 1.826 178.438 176.600 0.021 0.000 1.052 135 K CA 2.175 58.473 56.287 0.019 0.000 0.948 135 K CB -0.032 32.472 32.500 0.007 0.000 0.728 135 K HN -0.569 7.700 8.250 0.024 -0.004 0.448 136 A N -0.538 122.295 122.820 0.021 0.000 1.978 136 A HA -0.251 4.070 4.320 0.002 0.000 0.220 136 A C 2.474 180.080 177.584 0.037 0.000 1.170 136 A CA 2.953 55.001 52.037 0.018 0.000 0.636 136 A CB -0.838 18.173 19.000 0.019 0.000 0.810 136 A HN -0.093 7.845 8.150 0.023 0.226 0.448 137 M N -3.353 116.283 119.600 0.060 0.000 2.123 137 M HA -0.287 4.244 4.480 0.086 0.000 0.263 137 M C 1.975 178.329 176.300 0.091 0.000 1.069 137 M CA 3.271 58.628 55.300 0.096 0.000 1.133 137 M CB 0.200 32.892 32.600 0.152 0.000 1.356 137 M HN 0.157 8.260 8.290 0.059 0.222 0.415 138 K N -3.476 116.964 120.400 0.066 0.000 2.283 138 K HA -0.250 4.106 4.320 0.061 0.000 0.202 138 K C 1.311 177.933 176.600 0.036 0.000 1.048 138 K CA 2.086 58.403 56.287 0.049 0.000 0.948 138 K CB -0.325 32.193 32.500 0.030 0.000 0.742 138 K HN -0.713 7.507 8.250 0.058 0.065 0.458 139 E N -2.542 117.676 120.200 0.029 0.000 2.021 139 E HA -0.243 4.114 4.350 0.012 0.000 0.200 139 E C 0.760 177.371 176.600 0.019 0.000 1.015 139 E CA 1.960 58.370 56.400 0.017 0.000 0.824 139 E CB 0.426 30.131 29.700 0.008 0.000 0.762 139 E HN -0.108 8.031 8.360 0.032 0.241 0.454 140 T N -0.089 114.480 114.554 0.025 0.000 2.802 140 T HA -0.092 4.267 4.350 0.014 0.000 0.305 140 T C 1.151 175.870 174.700 0.031 0.000 1.053 140 T CA 0.216 62.329 62.100 0.022 0.000 1.058 140 T CB 0.821 69.699 68.868 0.018 0.000 0.988 140 T HN -0.595 7.662 8.240 0.028 0.000 0.539 141 K N 1.096 121.511 120.400 0.025 0.000 2.032 141 K HA -0.368 3.966 4.320 0.024 0.000 0.218 141 K C 0.095 176.723 176.600 0.045 0.000 1.054 141 K CA 2.267 58.571 56.287 0.028 0.000 0.941 141 K CB -0.482 32.031 32.500 0.021 0.000 0.720 141 K HN 0.374 8.634 8.250 0.017 0.000 0.449 142 G N -5.906 102.930 108.800 0.059 0.000 4.062 142 G HA2 -0.028 4.049 3.960 0.128 0.000 0.171 142 G HA3 -0.028 4.077 3.960 0.095 -0.088 0.171 142 G C -1.729 173.247 174.900 0.126 0.000 0.858 142 G CA -0.115 45.048 45.100 0.105 0.000 0.924 142 G HN -0.314 8.003 8.290 0.044 0.000 0.359 143 M N 0.831 120.463 119.600 0.053 0.000 2.435 143 M HA 0.195 4.949 4.480 0.009 -0.268 0.338 143 M C -1.343 174.900 176.300 -0.094 0.000 1.628 143 M CA 0.942 56.237 55.300 -0.008 0.000 1.215 143 M CB -0.800 31.789 32.600 -0.017 0.000 1.905 143 M HN -0.762 7.553 8.290 0.041 0.000 0.457 144 I N 4.504 124.904 120.570 -0.282 0.000 2.530 144 I HA 0.318 4.634 4.170 -0.210 -0.272 0.297 144 I C -0.711 175.085 176.117 -0.536 0.000 1.011 144 I CA -2.283 58.774 61.300 -0.405 0.000 1.107 144 I CB 2.910 40.646 38.000 -0.439 0.000 1.285 144 I HN -0.226 7.762 8.210 -0.370 0.000 0.436 145 S N 5.288 120.803 115.700 -0.308 0.000 2.667 145 S HA 0.432 4.978 4.470 -0.290 -0.250 0.304 145 S C -0.401 174.099 174.600 -0.167 0.000 1.135 145 S CA -2.020 56.039 58.200 -0.235 0.000 1.125 145 S CB 0.011 63.128 63.200 -0.139 0.000 0.996 145 S HN 0.351 8.718 8.310 -0.215 -0.186 0.474 146 L N 8.836 129.957 121.223 -0.170 0.000 2.276 146 L HA 0.184 4.597 4.340 -0.055 -0.106 0.286 146 L C -0.572 176.273 176.870 -0.041 0.000 1.061 146 L CA -0.112 54.684 54.840 -0.073 0.000 0.807 146 L CB 1.010 43.054 42.059 -0.025 0.000 1.177 146 L HN 0.407 8.493 8.230 -0.239 0.000 0.429 147 K N 5.098 125.485 120.400 -0.022 0.000 2.267 147 K HA 0.597 5.170 4.320 -0.015 -0.262 0.282 147 K C -0.863 175.740 176.600 0.005 0.000 1.078 147 K CA -0.634 55.647 56.287 -0.011 0.000 0.903 147 K CB 0.016 32.510 32.500 -0.010 0.000 1.111 147 K HN 0.681 8.805 8.250 -0.018 0.116 0.475 148 V N 4.412 124.333 119.914 0.012 0.000 3.019 148 V HA 0.689 4.997 4.120 0.026 -0.172 0.317 148 V C -1.028 175.086 176.094 0.032 0.000 1.094 148 V CA -2.396 59.920 62.300 0.027 0.000 1.000 148 V CB 3.088 34.935 31.823 0.039 0.000 1.060 148 V HN 0.763 8.830 8.190 0.007 0.127 0.443 149 I N 2.109 122.702 120.570 0.038 0.000 2.460 149 I HA 0.230 4.417 4.170 0.029 0.000 0.298 149 I C -2.338 173.808 176.117 0.048 0.000 0.989 149 I CA -3.474 57.846 61.300 0.034 0.000 1.173 149 I CB 2.069 40.081 38.000 0.020 0.000 1.338 149 I HN -0.295 7.938 8.210 0.039 0.000 0.456 150 P HA -0.009 4.451 4.420 0.067 0.000 0.265 150 P C -0.876 176.417 177.300 -0.011 0.000 1.187 150 P CA -0.022 63.094 63.100 0.026 0.000 0.766 150 P CB 0.387 32.089 31.700 0.004 0.000 0.820 151 N N 0.295 118.953 118.700 -0.070 0.000 3.178 151 N HA -0.090 4.761 4.740 -0.031 -0.129 0.300 151 N C -0.746 174.712 175.510 -0.086 0.000 1.242 151 N CA -0.284 52.718 53.050 -0.080 0.000 1.192 151 N CB -1.330 37.080 38.487 -0.129 0.000 1.463 151 N HN 0.297 8.585 8.380 -0.132 0.013 0.539 152 Q N -2.053 117.717 119.800 -0.051 0.000 2.144 152 Q HA 0.199 4.508 4.340 -0.051 0.000 0.305 152 Q C -0.930 175.055 176.000 -0.026 0.000 0.876 152 Q CA -0.761 55.016 55.803 -0.043 0.000 1.130 152 Q CB 0.268 28.981 28.738 -0.041 0.000 1.267 152 Q HN -0.176 8.016 8.270 -0.035 0.056 0.433 153 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 153 Q HA 0.000 4.334 4.340 -0.011 0.000 0.214 153 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 153 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 153 Q HN 0.000 8.256 8.270 -0.024 0.000 0.481