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 1jc2_1_A DATA FIRST_RESID 88 DATA SEQUENCE EDAKGKSEEE LANCFRIFDK NADGFIDIEE LGEILRATGE HVIEEDIEDL DATA SEQUENCE MKDSDKNNDG RIDFDEFLKM MEGVQ 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 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 88 E C 0.000 176.599 176.600 -0.001 0.000 0.000 88 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 88 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 89 D N -0.068 120.331 120.400 -0.001 0.000 10.847 89 D HA -0.241 4.398 4.640 -0.001 0.000 0.350 89 D C -1.927 174.372 176.300 -0.003 0.000 3.129 89 D CA 0.507 54.507 54.000 -0.001 0.000 2.659 89 D CB 0.581 41.380 40.800 -0.001 0.000 1.194 89 D HN 0.107 8.476 8.370 -0.001 0.000 0.939 90 A N -0.197 122.622 122.820 -0.003 0.000 2.306 90 A HA 0.209 4.526 4.320 -0.006 0.000 0.330 90 A C 0.229 177.810 177.584 -0.005 0.000 1.146 90 A CA -0.386 51.648 52.037 -0.005 0.000 0.827 90 A CB 1.696 20.693 19.000 -0.005 0.000 1.178 90 A HN 0.158 8.306 8.150 -0.002 0.000 0.490 91 K N 1.758 122.154 120.400 -0.007 0.000 2.262 91 K HA -0.086 4.231 4.320 -0.005 0.000 0.200 91 K C 1.198 177.794 176.600 -0.007 0.000 1.049 91 K CA -0.312 55.970 56.287 -0.008 0.000 0.979 91 K CB 0.284 32.777 32.500 -0.012 0.000 0.773 91 K HN 0.286 8.530 8.250 -0.009 0.000 0.474 92 G N -0.001 108.794 108.800 -0.008 0.000 2.523 92 G HA2 -0.402 3.554 3.960 -0.007 0.000 0.271 92 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.271 92 G C -0.685 174.209 174.900 -0.010 0.000 1.146 92 G CA -0.173 44.923 45.100 -0.007 0.000 0.961 92 G HN -0.345 7.940 8.290 -0.009 0.000 0.549 93 K N -0.714 119.681 120.400 -0.008 0.000 2.284 93 K HA -0.302 4.015 4.320 -0.006 0.000 0.253 93 K C -1.263 175.330 176.600 -0.012 0.000 1.569 93 K CA 1.047 57.328 56.287 -0.009 0.000 0.772 93 K CB 0.207 32.699 32.500 -0.012 0.000 0.801 93 K HN 0.153 8.400 8.250 -0.005 0.000 0.913 94 S N -3.798 111.894 115.700 -0.014 0.000 2.633 94 S HA 0.059 4.519 4.470 -0.016 0.000 0.271 94 S C -0.650 173.940 174.600 -0.017 0.000 1.112 94 S CA -0.151 58.040 58.200 -0.014 0.000 0.828 94 S CB 1.302 64.496 63.200 -0.009 0.000 1.086 94 S HN -0.158 8.142 8.310 -0.015 0.000 0.461 95 E N 2.586 122.777 120.200 -0.015 0.000 2.097 95 E HA -0.354 3.982 4.350 -0.023 0.000 0.196 95 E C 1.579 178.179 176.600 0.000 0.000 1.000 95 E CA 3.426 59.820 56.400 -0.010 0.000 0.804 95 E CB 0.026 29.727 29.700 0.002 0.000 0.740 95 E HN 0.391 8.743 8.360 -0.013 0.000 0.454 96 E N -1.652 118.547 120.200 -0.002 0.000 2.055 96 E HA -0.398 3.949 4.350 -0.004 0.000 0.209 96 E C 2.458 179.061 176.600 0.005 0.000 1.036 96 E CA 3.151 59.550 56.400 -0.002 0.000 0.849 96 E CB -0.571 29.126 29.700 -0.005 0.000 0.767 96 E HN 0.232 8.587 8.360 -0.004 0.002 0.461 97 E N -1.403 118.799 120.200 0.003 0.000 2.048 97 E HA -0.313 4.044 4.350 0.012 0.000 0.202 97 E C 2.654 179.264 176.600 0.018 0.000 1.021 97 E CA 2.859 59.265 56.400 0.009 0.000 0.825 97 E CB -0.547 29.154 29.700 0.002 0.000 0.756 97 E HN -0.462 7.897 8.360 -0.001 0.000 0.454 98 L N -1.436 119.790 121.223 0.006 0.000 2.013 98 L HA -0.506 3.838 4.340 0.007 0.000 0.212 98 L C 1.679 178.606 176.870 0.094 0.000 1.073 98 L CA 3.943 58.792 54.840 0.015 0.000 0.753 98 L CB -0.195 41.832 42.059 -0.053 0.000 0.890 98 L HN -0.772 7.454 8.230 -0.008 0.000 0.432 99 A N -2.059 120.808 122.820 0.080 0.000 1.881 99 A HA -0.519 3.891 4.320 0.149 0.000 0.219 99 A C 2.682 180.341 177.584 0.126 0.000 1.215 99 A CA 3.122 55.219 52.037 0.099 0.000 0.648 99 A CB -1.058 17.955 19.000 0.022 0.000 0.832 99 A HN 0.640 8.638 8.150 0.043 0.178 0.455 100 N N -0.772 117.974 118.700 0.077 0.000 2.036 100 N HA -0.349 4.439 4.740 0.080 0.000 0.195 100 N C 1.966 177.544 175.510 0.114 0.000 1.037 100 N CA 3.314 56.414 53.050 0.083 0.000 0.855 100 N CB -0.080 38.435 38.487 0.046 0.000 1.033 100 N HN -0.623 7.787 8.380 0.049 0.000 0.423 101 C N -1.865 117.482 119.300 0.078 0.000 2.396 101 C HA -0.406 4.065 4.460 0.018 0.000 0.279 101 C C 1.277 176.244 174.990 -0.038 0.000 1.229 101 C CA 3.852 62.876 59.018 0.009 0.000 1.801 101 C CB -1.490 26.229 27.740 -0.036 0.000 2.050 101 C HN -0.429 7.840 8.230 0.065 0.000 0.491 102 F N 1.631 121.535 119.950 -0.077 0.000 2.045 102 F HA -0.555 3.798 4.527 -0.289 0.000 0.297 102 F C 1.330 177.090 175.800 -0.067 0.000 1.114 102 F CA 3.931 61.862 58.000 -0.114 0.000 1.207 102 F CB -0.222 38.783 39.000 0.008 0.000 0.964 102 F HN -0.321 7.994 8.300 0.279 0.152 0.486 103 R N -1.952 118.676 120.500 0.214 0.000 2.105 103 R HA -0.341 3.982 4.340 -0.028 0.000 0.239 103 R C 1.545 177.835 176.300 -0.017 0.000 1.135 103 R CA 2.637 58.778 56.100 0.068 0.000 0.967 103 R CB -0.826 29.577 30.300 0.172 0.000 0.861 103 R HN -0.559 7.984 8.270 0.455 0.000 0.442 104 I N -4.461 116.130 120.570 0.035 0.000 2.423 104 I HA -0.335 3.876 4.170 0.069 0.000 0.254 104 I C 1.478 177.709 176.117 0.190 0.000 1.151 104 I CA 1.142 62.500 61.300 0.097 0.000 1.421 104 I CB -1.118 36.955 38.000 0.121 0.000 1.079 104 I HN -0.834 7.300 8.210 0.047 0.104 0.431 105 F N -1.015 118.801 119.950 -0.223 0.000 2.118 105 F HA -0.246 4.166 4.527 -0.193 0.000 0.293 105 F C 0.602 176.230 175.800 -0.287 0.000 1.102 105 F CA 0.499 58.331 58.000 -0.281 0.000 1.247 105 F CB 0.372 39.094 39.000 -0.463 0.000 1.017 105 F HN -0.587 7.608 8.300 0.065 0.143 0.475 106 D N -1.616 118.671 120.400 -0.189 0.000 2.429 106 D HA -0.189 4.721 4.640 -0.175 -0.375 0.253 106 D C -0.166 176.070 176.300 -0.107 0.000 1.294 106 D CA 0.833 54.713 54.000 -0.200 0.000 1.063 106 D CB -0.621 39.984 40.800 -0.325 0.000 1.096 106 D HN -0.706 7.465 8.370 -0.331 0.000 0.516 107 K N 1.561 121.910 120.400 -0.084 0.000 2.487 107 K HA -0.054 4.243 4.320 -0.039 0.000 0.192 107 K C -0.394 176.181 176.600 -0.042 0.000 1.027 107 K CA 0.538 56.794 56.287 -0.053 0.000 1.054 107 K CB 0.281 32.746 32.500 -0.057 0.000 0.824 107 K HN -0.194 8.170 8.250 -0.103 -0.176 0.510 108 N N -2.740 115.932 118.700 -0.046 0.000 2.262 108 N HA 0.070 4.797 4.740 -0.021 0.000 0.295 108 N C -1.678 173.820 175.510 -0.020 0.000 1.161 108 N CA -1.185 51.849 53.050 -0.028 0.000 0.767 108 N CB 2.338 40.809 38.487 -0.026 0.000 1.499 108 N HN -0.893 7.382 8.380 -0.061 0.068 0.476 109 A N -0.417 122.399 122.820 -0.008 0.000 2.701 109 A HA -0.239 4.079 4.320 -0.003 0.000 0.290 109 A C -1.275 176.318 177.584 0.014 0.000 1.534 109 A CA 1.602 53.640 52.037 0.002 0.000 1.137 109 A CB -1.302 17.702 19.000 0.008 0.000 1.032 109 A HN 0.504 8.650 8.150 -0.006 0.000 0.580 110 D N 2.543 122.948 120.400 0.008 0.000 2.123 110 D HA -0.014 4.679 4.640 0.087 0.000 0.323 110 D C 0.855 177.172 176.300 0.029 0.000 1.075 110 D CA -0.089 53.943 54.000 0.053 0.000 0.892 110 D CB 1.839 42.665 40.800 0.043 0.000 1.716 110 D HN -0.154 8.389 8.370 -0.015 -0.182 0.531 111 G N 0.434 109.184 108.800 -0.084 0.000 2.180 111 G HA2 -0.398 3.517 3.960 -0.075 0.000 0.263 111 G HA3 -0.398 3.332 3.960 -0.384 0.000 0.263 111 G C -0.782 173.755 174.900 -0.606 0.000 0.989 111 G CA 1.358 46.295 45.100 -0.271 0.000 0.692 111 G HN -0.210 8.383 8.290 -0.063 -0.340 0.526 112 F N -3.387 116.615 119.950 0.088 0.000 2.641 112 F HA 0.212 4.844 4.527 0.176 0.000 0.308 112 F C -1.440 174.330 175.800 -0.050 0.000 1.105 112 F CA -1.521 56.525 58.000 0.076 0.000 0.964 112 F CB 3.718 42.773 39.000 0.091 0.000 1.294 112 F HN -0.722 7.757 8.300 0.025 -0.163 0.442 113 I N 3.145 123.802 120.570 0.144 0.000 2.301 113 I HA 0.331 4.722 4.170 -0.060 -0.257 0.292 113 I C -0.823 175.317 176.117 0.039 0.000 1.046 113 I CA -0.470 60.831 61.300 0.001 0.000 1.282 113 I CB 0.455 38.413 38.000 -0.070 0.000 1.409 113 I HN 0.336 8.694 8.210 0.246 0.000 0.484 114 D N 6.396 126.803 120.400 0.012 0.000 2.478 114 D HA 0.420 5.216 4.640 0.020 -0.144 0.263 114 D C 0.320 176.611 176.300 -0.014 0.000 1.153 114 D CA -1.511 52.495 54.000 0.009 0.000 1.038 114 D CB 1.355 42.162 40.800 0.011 0.000 1.120 114 D HN -0.342 8.150 8.370 -0.011 -0.129 0.564 115 I N -0.186 120.378 120.570 -0.011 0.000 2.252 115 I HA -0.414 3.748 4.170 -0.013 0.000 0.245 115 I C 0.977 177.074 176.117 -0.032 0.000 1.102 115 I CA 3.513 64.803 61.300 -0.016 0.000 1.385 115 I CB 0.413 38.408 38.000 -0.008 0.000 1.064 115 I HN 0.434 8.641 8.210 -0.005 0.000 0.414 116 E N -1.085 119.097 120.200 -0.030 0.000 2.070 116 E HA -0.500 3.830 4.350 -0.033 0.000 0.197 116 E C 2.335 178.897 176.600 -0.063 0.000 1.004 116 E CA 3.620 59.997 56.400 -0.038 0.000 0.805 116 E CB -0.762 28.921 29.700 -0.029 0.000 0.744 116 E HN 0.008 8.365 8.360 -0.021 -0.009 0.451 117 E N -1.838 118.314 120.200 -0.080 0.000 2.106 117 E HA -0.281 3.990 4.350 -0.131 0.000 0.192 117 E C 2.592 179.085 176.600 -0.177 0.000 0.984 117 E CA 2.501 58.820 56.400 -0.135 0.000 0.806 117 E CB -0.017 29.594 29.700 -0.148 0.000 0.750 117 E HN 0.319 9.143 8.360 -0.063 -0.501 0.458 118 L N -0.844 120.297 121.223 -0.138 0.000 2.079 118 L HA -0.381 3.841 4.340 -0.197 0.000 0.210 118 L C 1.807 178.613 176.870 -0.107 0.000 1.081 118 L CA 3.210 57.971 54.840 -0.131 0.000 0.752 118 L CB -0.460 41.565 42.059 -0.056 0.000 0.896 118 L HN -0.550 7.531 8.230 -0.098 0.089 0.433 119 G N -2.312 106.441 108.800 -0.078 0.000 2.806 119 G HA2 -0.520 3.417 3.960 -0.039 0.000 0.214 119 G HA3 -0.520 3.412 3.960 -0.047 0.000 0.214 119 G C 0.578 175.434 174.900 -0.073 0.000 1.331 119 G CA 2.495 47.561 45.100 -0.057 0.000 0.807 119 G HN -0.081 8.157 8.290 -0.070 0.010 0.644 120 E N 1.776 121.926 120.200 -0.084 0.000 2.086 120 E HA -0.522 3.788 4.350 -0.066 0.000 0.205 120 E C 2.378 178.907 176.600 -0.119 0.000 1.027 120 E CA 2.690 59.036 56.400 -0.089 0.000 0.830 120 E CB -1.052 28.591 29.700 -0.096 0.000 0.751 120 E HN -0.617 7.695 8.360 -0.079 0.000 0.456 121 I N 0.012 120.470 120.570 -0.186 0.000 2.074 121 I HA -0.610 3.410 4.170 -0.250 0.000 0.238 121 I C 2.406 178.441 176.117 -0.136 0.000 1.037 121 I CA 3.578 64.731 61.300 -0.244 0.000 1.301 121 I CB -0.227 37.511 38.000 -0.436 0.000 1.016 121 I HN -0.713 7.372 8.210 -0.207 0.000 0.400 122 L N -2.969 118.193 121.223 -0.101 0.000 2.056 122 L HA -0.421 3.902 4.340 -0.029 0.000 0.207 122 L C 2.334 179.175 176.870 -0.048 0.000 1.078 122 L CA 3.026 57.838 54.840 -0.047 0.000 0.749 122 L CB -0.460 41.584 42.059 -0.025 0.000 0.901 122 L HN -0.003 8.158 8.230 -0.116 0.000 0.433 123 R N -0.930 119.540 120.500 -0.050 0.000 2.103 123 R HA -0.408 3.908 4.340 -0.041 0.000 0.242 123 R C 2.236 178.495 176.300 -0.067 0.000 1.142 123 R CA 3.049 59.120 56.100 -0.048 0.000 0.960 123 R CB -0.284 29.996 30.300 -0.034 0.000 0.858 123 R HN 0.452 8.578 8.270 -0.055 0.111 0.439 124 A N -2.175 120.607 122.820 -0.064 0.000 1.958 124 A HA -0.163 4.125 4.320 -0.054 0.000 0.221 124 A C 0.527 178.075 177.584 -0.060 0.000 1.178 124 A CA 1.959 53.961 52.037 -0.058 0.000 0.642 124 A CB -0.067 18.900 19.000 -0.055 0.000 0.816 124 A HN 0.294 8.286 8.150 -0.069 0.117 0.453 125 T N -2.775 111.744 114.554 -0.057 0.000 2.773 125 T HA -0.033 4.291 4.350 -0.042 0.000 0.337 125 T C 0.638 175.277 174.700 -0.102 0.000 1.086 125 T CA -0.876 61.191 62.100 -0.055 0.000 0.998 125 T CB 1.023 69.872 68.868 -0.031 0.000 1.281 125 T HN -0.533 7.560 8.240 -0.053 0.115 0.525 126 G N -2.062 106.679 108.800 -0.097 0.000 4.699 126 G HA2 0.126 3.930 3.960 -0.260 0.000 0.308 126 G HA3 0.126 4.016 3.960 -0.117 0.000 0.308 126 G C -0.800 174.023 174.900 -0.128 0.000 1.399 126 G CA -0.103 44.903 45.100 -0.157 0.000 1.221 126 G HN 0.285 8.539 8.290 -0.061 0.000 0.596 127 E N 0.884 121.014 120.200 -0.116 0.000 2.514 127 E HA 0.071 4.422 4.350 0.001 0.000 0.215 127 E C -0.775 175.859 176.600 0.057 0.000 0.946 127 E CA -0.645 55.743 56.400 -0.021 0.000 1.038 127 E CB 0.991 30.689 29.700 -0.003 0.000 1.069 127 E HN -0.231 7.991 8.360 -0.137 0.055 0.503 128 H N -0.498 118.572 119.070 -0.001 0.000 2.604 128 H HA -0.278 4.275 4.556 -0.005 0.000 0.324 128 H C -1.545 173.781 175.328 -0.003 0.000 1.068 128 H CA 0.602 56.648 56.048 -0.003 0.000 1.091 128 H CB -2.266 27.495 29.762 -0.002 0.000 1.611 128 H HN 0.127 8.268 8.280 -0.232 0.000 0.387 129 V N -1.006 118.969 119.914 0.103 0.000 2.686 129 V HA -0.013 4.142 4.120 0.059 0.000 0.295 129 V C -0.656 175.468 176.094 0.050 0.000 1.057 129 V CA -0.436 61.900 62.300 0.060 0.000 1.012 129 V CB 0.880 32.723 31.823 0.032 0.000 1.006 129 V HN -0.313 7.919 8.190 0.071 0.000 0.477 130 I N -1.433 119.157 120.570 0.032 0.000 2.797 130 I HA 0.329 4.512 4.170 0.021 0.000 0.307 130 I C 0.492 176.616 176.117 0.012 0.000 1.033 130 I CA -1.966 59.345 61.300 0.020 0.000 1.071 130 I CB 3.307 41.314 38.000 0.012 0.000 1.255 130 I HN -0.132 8.097 8.210 0.030 0.000 0.445 131 E N 2.637 122.841 120.200 0.006 0.000 2.086 131 E HA -0.556 3.795 4.350 0.002 0.000 0.205 131 E C 2.018 178.621 176.600 0.005 0.000 1.027 131 E CA 4.089 60.490 56.400 0.003 0.000 0.830 131 E CB -0.323 29.377 29.700 0.000 0.000 0.751 131 E HN 0.661 9.024 8.360 0.006 0.000 0.456 132 E N -2.189 118.014 120.200 0.005 0.000 2.171 132 E HA -0.283 4.070 4.350 0.004 0.000 0.197 132 E C 2.435 179.041 176.600 0.009 0.000 0.997 132 E CA 3.431 59.834 56.400 0.005 0.000 0.810 132 E CB -0.495 29.208 29.700 0.004 0.000 0.738 132 E HN 0.344 8.708 8.360 0.004 -0.002 0.467 133 D N -0.596 119.811 120.400 0.012 0.000 2.197 133 D HA -0.030 4.619 4.640 0.015 0.000 0.212 133 D C 2.319 178.630 176.300 0.017 0.000 0.963 133 D CA 2.752 56.761 54.000 0.016 0.000 0.864 133 D CB 0.277 41.089 40.800 0.020 0.000 1.009 133 D HN 0.028 8.260 8.370 0.012 0.144 0.479 134 I N 0.538 121.117 120.570 0.015 0.000 2.264 134 I HA -0.601 3.581 4.170 0.020 0.000 0.248 134 I C 1.821 177.948 176.117 0.015 0.000 1.111 134 I CA 4.125 65.434 61.300 0.014 0.000 1.382 134 I CB -0.165 37.838 38.000 0.005 0.000 1.060 134 I HN -0.039 8.179 8.210 0.013 0.000 0.418 135 E N -0.550 119.656 120.200 0.011 0.000 2.058 135 E HA -0.513 3.842 4.350 0.009 0.000 0.194 135 E C 1.989 178.598 176.600 0.014 0.000 0.997 135 E CA 4.008 60.414 56.400 0.010 0.000 0.801 135 E CB -0.324 29.380 29.700 0.006 0.000 0.746 135 E HN 0.302 8.547 8.360 0.009 0.120 0.450 136 D N -0.393 120.016 120.400 0.015 0.000 2.133 136 D HA -0.237 4.411 4.640 0.014 0.000 0.195 136 D C 2.231 178.546 176.300 0.024 0.000 0.997 136 D CA 2.875 56.885 54.000 0.017 0.000 0.840 136 D CB -0.426 40.384 40.800 0.016 0.000 0.947 136 D HN -0.693 7.686 8.370 0.014 0.000 0.452 137 L N -1.763 119.479 121.223 0.032 0.000 2.043 137 L HA -0.404 3.965 4.340 0.048 0.000 0.212 137 L C 2.205 179.106 176.870 0.052 0.000 1.075 137 L CA 3.626 58.495 54.840 0.047 0.000 0.752 137 L CB 0.020 42.114 42.059 0.057 0.000 0.891 137 L HN -0.700 7.544 8.230 0.029 0.003 0.432 138 M N -1.714 117.911 119.600 0.042 0.000 2.117 138 M HA -0.535 3.978 4.480 0.056 0.000 0.262 138 M C 1.512 177.829 176.300 0.028 0.000 1.065 138 M CA 3.684 59.008 55.300 0.039 0.000 1.114 138 M CB -0.368 32.246 32.600 0.024 0.000 1.361 138 M HN -0.712 7.515 8.290 0.034 0.083 0.408 139 K N -0.568 119.844 120.400 0.020 0.000 1.991 139 K HA -0.442 3.882 4.320 0.007 0.000 0.212 139 K C 1.989 178.597 176.600 0.014 0.000 1.049 139 K CA 3.774 60.069 56.287 0.012 0.000 0.932 139 K CB -0.254 32.252 32.500 0.010 0.000 0.717 139 K HN -0.455 7.731 8.250 0.020 0.076 0.441 140 D N -5.260 115.151 120.400 0.019 0.000 2.311 140 D HA -0.165 4.481 4.640 0.010 0.000 0.212 140 D C 1.151 177.463 176.300 0.019 0.000 0.972 140 D CA 2.299 56.309 54.000 0.017 0.000 0.887 140 D CB 0.128 40.940 40.800 0.021 0.000 0.915 140 D HN -0.483 7.900 8.370 0.021 0.000 0.497 141 S N -2.275 113.444 115.700 0.031 0.000 2.541 141 S HA -0.025 4.463 4.470 0.030 0.000 0.219 141 S C -0.423 174.189 174.600 0.019 0.000 1.025 141 S CA 1.134 59.357 58.200 0.039 0.000 0.917 141 S CB 1.606 64.856 63.200 0.085 0.000 0.859 141 S HN -0.686 7.463 8.310 0.035 0.182 0.584 142 D N 3.678 124.088 120.400 0.018 0.000 2.999 142 D HA -0.213 4.632 4.640 -0.010 -0.211 0.276 142 D C 0.801 177.092 176.300 -0.016 0.000 1.481 142 D CA 1.036 55.034 54.000 -0.005 0.000 1.095 142 D CB -0.194 40.602 40.800 -0.006 0.000 1.165 142 D HN 0.156 8.431 8.370 0.028 0.111 0.599 143 K N 4.707 125.091 120.400 -0.026 0.000 2.393 143 K HA 0.017 4.325 4.320 -0.021 0.000 0.193 143 K C 0.279 176.859 176.600 -0.032 0.000 1.026 143 K CA 0.142 56.412 56.287 -0.029 0.000 1.064 143 K CB 0.674 33.151 32.500 -0.038 0.000 0.833 143 K HN -0.120 8.475 8.250 -0.031 -0.364 0.521 144 N N -2.247 116.428 118.700 -0.041 0.000 2.299 144 N HA 0.137 4.857 4.740 -0.034 0.000 0.246 144 N C -1.389 174.093 175.510 -0.047 0.000 1.254 144 N CA -0.170 52.853 53.050 -0.044 0.000 0.879 144 N CB 0.995 39.447 38.487 -0.058 0.000 1.214 144 N HN -0.696 7.740 8.380 -0.046 -0.084 0.510 145 N N -1.998 116.678 118.700 -0.039 0.000 2.714 145 N HA -0.282 4.619 4.740 -0.029 -0.178 0.252 145 N C -0.979 174.500 175.510 -0.051 0.000 1.014 145 N CA 1.469 54.497 53.050 -0.036 0.000 0.735 145 N CB -1.373 37.097 38.487 -0.028 0.000 0.924 145 N HN -0.122 8.268 8.380 -0.033 -0.030 0.540 146 D N -3.871 116.486 120.400 -0.072 0.000 2.402 146 D HA 0.103 4.687 4.640 -0.093 0.000 0.216 146 D C 0.523 176.771 176.300 -0.086 0.000 1.128 146 D CA -1.375 52.562 54.000 -0.105 0.000 0.833 146 D CB -0.605 40.084 40.800 -0.186 0.000 0.971 146 D HN -0.153 8.558 8.370 -0.069 -0.382 0.503 147 G N -0.222 108.547 108.800 -0.051 0.000 2.361 147 G HA2 -0.547 3.402 3.960 -0.019 0.000 0.294 147 G HA3 -0.547 3.398 3.960 -0.026 0.000 0.294 147 G C -1.083 173.801 174.900 -0.026 0.000 1.004 147 G CA 1.221 46.303 45.100 -0.030 0.000 0.870 147 G HN -0.338 8.061 8.290 -0.044 -0.135 0.510 148 R N -2.930 117.547 120.500 -0.038 0.000 2.522 148 R HA 0.303 4.823 4.340 0.028 -0.164 0.273 148 R C -1.560 174.757 176.300 0.028 0.000 1.133 148 R CA -0.982 55.115 56.100 -0.003 0.000 0.969 148 R CB 3.861 34.132 30.300 -0.049 0.000 1.235 148 R HN 0.120 8.732 8.270 -0.054 -0.374 0.433 149 I N 5.200 125.826 120.570 0.093 0.000 2.396 149 I HA 0.089 4.497 4.170 0.109 -0.172 0.289 149 I C -0.700 175.575 176.117 0.263 0.000 1.056 149 I CA 0.195 61.582 61.300 0.146 0.000 1.365 149 I CB 1.420 39.519 38.000 0.164 0.000 1.407 149 I HN 1.028 9.184 8.210 0.083 0.104 0.509 150 D N 7.154 127.722 120.400 0.280 0.000 2.539 150 D HA 0.119 5.237 4.640 0.796 0.000 0.280 150 D C 0.829 177.392 176.300 0.439 0.000 1.208 150 D CA -1.037 53.264 54.000 0.501 0.000 1.088 150 D CB 1.107 42.140 40.800 0.388 0.000 1.149 150 D HN -0.100 8.513 8.370 0.152 -0.152 0.596 151 F N -3.544 116.650 119.950 0.408 0.000 2.146 151 F HA -0.254 4.599 4.527 0.543 0.000 0.298 151 F C 1.016 176.963 175.800 0.245 0.000 1.096 151 F CA 3.440 61.636 58.000 0.326 0.000 1.275 151 F CB 0.044 39.060 39.000 0.026 0.000 1.008 151 F HN 0.384 9.157 8.300 0.787 0.000 0.480 152 D N 0.851 120.318 120.400 -1.556 0.000 2.078 152 D HA -0.307 3.969 4.640 -0.606 0.000 0.193 152 D C 2.258 178.378 176.300 -0.299 0.000 0.990 152 D CA 3.398 56.842 54.000 -0.927 0.000 0.827 152 D CB -0.198 39.940 40.800 -1.104 0.000 0.975 152 D HN -0.438 6.468 8.370 -2.661 -0.132 0.451 153 E N 0.034 120.116 120.200 -0.197 0.000 2.077 153 E HA -0.352 3.968 4.350 -0.051 0.000 0.193 153 E C 2.363 179.019 176.600 0.094 0.000 0.989 153 E CA 2.745 59.129 56.400 -0.028 0.000 0.800 153 E CB -0.011 29.694 29.700 0.008 0.000 0.746 153 E HN -0.212 8.477 8.360 -0.276 -0.495 0.452 154 F N 1.631 121.583 119.950 0.004 0.000 2.026 154 F HA -0.342 4.231 4.527 0.076 0.000 0.296 154 F C 1.703 177.524 175.800 0.035 0.000 1.133 154 F CA 2.298 60.336 58.000 0.063 0.000 1.188 154 F CB -0.160 38.924 39.000 0.140 0.000 0.968 154 F HN 0.109 8.471 8.300 0.287 0.110 0.476 155 L N -1.278 119.809 121.223 -0.228 0.000 2.034 155 L HA -0.625 3.381 4.340 -0.557 0.000 0.217 155 L C 2.019 178.757 176.870 -0.220 0.000 1.077 155 L CA 3.538 58.184 54.840 -0.323 0.000 0.769 155 L CB -0.783 41.225 42.059 -0.084 0.000 0.890 155 L HN -0.100 8.181 8.230 0.085 0.000 0.435 156 K N -1.621 118.708 120.400 -0.119 0.000 2.059 156 K HA -0.440 3.837 4.320 -0.071 0.000 0.212 156 K C 2.410 178.961 176.600 -0.081 0.000 1.050 156 K CA 3.452 59.691 56.287 -0.079 0.000 0.927 156 K CB -0.172 32.297 32.500 -0.052 0.000 0.714 156 K HN -0.405 7.791 8.250 -0.093 -0.001 0.447 157 M N -1.786 117.768 119.600 -0.077 0.000 2.098 157 M HA -0.250 4.216 4.480 -0.023 0.000 0.262 157 M C 2.368 178.605 176.300 -0.104 0.000 1.072 157 M CA 3.264 58.536 55.300 -0.046 0.000 1.133 157 M CB -0.058 32.565 32.600 0.037 0.000 1.344 157 M HN -0.463 7.702 8.290 -0.065 0.086 0.414 158 M N -0.709 118.744 119.600 -0.246 0.000 2.143 158 M HA -0.431 3.949 4.480 -0.166 0.000 0.258 158 M C 2.835 179.044 176.300 -0.151 0.000 1.071 158 M CA 2.457 57.601 55.300 -0.260 0.000 1.088 158 M CB -1.548 30.725 32.600 -0.544 0.000 1.360 158 M HN -0.048 8.014 8.290 -0.380 0.000 0.404 159 E N -1.067 119.049 120.200 -0.139 0.000 2.077 159 E HA -0.176 4.125 4.350 -0.080 0.000 0.193 159 E C 1.518 178.086 176.600 -0.053 0.000 0.989 159 E CA 2.045 58.395 56.400 -0.084 0.000 0.800 159 E CB 0.214 29.869 29.700 -0.074 0.000 0.746 159 E HN -0.086 8.155 8.360 -0.168 0.018 0.452 160 G N -1.398 107.374 108.800 -0.046 0.000 4.829 160 G HA2 0.237 4.184 3.960 -0.021 0.000 0.320 160 G HA3 0.237 4.185 3.960 -0.020 0.000 0.320 160 G C -0.318 174.574 174.900 -0.014 0.000 1.445 160 G CA -1.052 44.033 45.100 -0.024 0.000 1.151 160 G HN -0.404 7.753 8.290 -0.057 0.099 0.572 161 V N 0.847 120.753 119.914 -0.013 0.000 2.843 161 V HA -0.449 3.679 4.120 0.014 0.000 0.305 161 V C 0.402 176.504 176.094 0.013 0.000 1.120 161 V CA 1.473 63.776 62.300 0.006 0.000 1.254 161 V CB 0.507 32.335 31.823 0.009 0.000 0.901 161 V HN -0.258 7.918 8.190 -0.022 0.000 0.503 162 Q N 0.000 119.814 119.800 0.024 0.000 2.315 162 Q HA 0.000 4.356 4.340 0.026 0.000 0.214 162 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 162 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 162 Q HN 0.000 8.290 8.270 0.034 0.000 0.481