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 1zae_1_B DATA FIRST_RESID 61 DATA SEQUENCE HMDKTVNLSA CEVAVLDLYE QSNIRIPSDI IEDLVNQRLQ SEQEVLNYIE DATA SEQUENCE TQRTYWKLEN QKKLYRGSLK 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 61 H HA 0.000 4.544 4.556 -0.020 0.000 0.000 61 H C 0.000 175.320 175.328 -0.013 0.000 0.000 61 H CA 0.000 56.039 56.048 -0.015 0.000 0.000 61 H CB 0.000 29.754 29.762 -0.013 0.000 0.000 62 M N 3.298 122.914 119.600 0.026 0.000 3.593 62 M HA -0.013 4.412 4.480 -0.091 0.000 0.204 62 M C -1.505 174.786 176.300 -0.015 0.000 1.569 62 M CA 0.637 55.917 55.300 -0.032 0.000 1.694 62 M CB -1.048 31.542 32.600 -0.017 0.000 1.149 62 M HN -0.094 8.229 8.290 0.056 0.000 0.552 63 D N 2.009 122.399 120.400 -0.017 0.000 2.493 63 D HA 0.128 4.770 4.640 0.003 0.000 0.239 63 D C -0.534 175.757 176.300 -0.015 0.000 1.049 63 D CA -0.444 53.560 54.000 0.006 0.000 1.008 63 D CB 3.317 44.150 40.800 0.056 0.000 1.398 63 D HN -0.115 8.163 8.370 -0.062 0.055 0.513 64 K N 2.326 122.722 120.400 -0.005 0.000 3.319 64 K HA -0.098 4.212 4.320 -0.017 0.000 0.296 64 K C -1.474 175.130 176.600 0.006 0.000 0.916 64 K CA 0.667 56.951 56.287 -0.006 0.000 1.103 64 K CB -2.116 30.382 32.500 -0.005 0.000 1.142 64 K HN 0.398 8.648 8.250 0.000 0.000 0.416 65 T N 1.256 115.820 114.554 0.018 0.000 3.751 65 T HA 0.253 4.950 4.350 0.040 -0.322 0.240 65 T C -1.179 173.580 174.700 0.099 0.000 1.004 65 T CA 0.283 62.416 62.100 0.056 0.000 1.645 65 T CB 1.092 69.996 68.868 0.060 0.000 0.763 65 T HN -0.183 7.932 8.240 -0.001 0.124 0.625 66 V N 4.140 124.041 119.914 -0.021 0.000 2.326 66 V HA -0.163 3.610 4.120 -0.578 0.000 0.237 66 V C -0.667 175.424 176.094 -0.005 0.000 1.044 66 V CA 2.527 64.715 62.300 -0.187 0.000 1.035 66 V CB 1.002 32.713 31.823 -0.185 0.000 0.675 66 V HN 0.667 8.846 8.190 -0.020 0.000 0.470 67 N N -2.959 115.754 118.700 0.021 0.000 2.884 67 N HA 0.029 4.823 4.740 0.089 0.000 0.211 67 N C -1.361 174.173 175.510 0.039 0.000 1.442 67 N CA 0.175 53.256 53.050 0.052 0.000 0.757 67 N CB 1.463 39.971 38.487 0.036 0.000 1.461 67 N HN -0.583 7.795 8.380 -0.004 0.000 0.557 68 L N -0.730 120.522 121.223 0.049 0.000 3.315 68 L HA -0.362 4.009 4.340 0.051 0.000 0.667 68 L C -1.596 175.291 176.870 0.027 0.000 1.285 68 L CA 0.919 55.784 54.840 0.042 0.000 1.127 68 L CB -1.226 40.859 42.059 0.043 0.000 1.759 68 L HN -0.144 8.241 8.230 0.062 -0.118 0.886 69 S N 0.819 116.534 115.700 0.025 0.000 2.707 69 S HA 0.235 4.709 4.470 0.006 0.000 0.276 69 S C 0.585 175.194 174.600 0.014 0.000 1.179 69 S CA -0.764 57.444 58.200 0.013 0.000 0.992 69 S CB 1.915 65.119 63.200 0.007 0.000 1.030 69 S HN -0.099 8.675 8.310 0.034 -0.444 0.554 70 A N 2.693 125.517 122.820 0.007 0.000 1.883 70 A HA -0.360 3.963 4.320 0.005 0.000 0.222 70 A C 1.579 179.168 177.584 0.007 0.000 1.339 70 A CA 3.752 55.793 52.037 0.005 0.000 0.692 70 A CB -0.901 18.100 19.000 0.001 0.000 0.845 70 A HN 0.564 8.716 8.150 0.003 0.000 0.467 71 C N -2.723 116.582 119.300 0.008 0.000 2.413 71 C HA -0.451 4.010 4.460 0.002 0.000 0.278 71 C C 1.830 176.831 174.990 0.019 0.000 1.224 71 C CA 3.252 62.275 59.018 0.009 0.000 1.732 71 C CB -1.264 26.481 27.740 0.008 0.000 2.050 71 C HN 0.312 8.547 8.230 0.007 0.000 0.463 72 E N 1.715 121.935 120.200 0.033 0.000 2.153 72 E HA -0.322 4.071 4.350 0.071 0.000 0.194 72 E C 1.962 178.599 176.600 0.062 0.000 0.988 72 E CA 2.686 59.122 56.400 0.059 0.000 0.811 72 E CB -1.094 28.647 29.700 0.068 0.000 0.746 72 E HN -0.117 8.261 8.360 0.030 0.000 0.466 73 V N 1.685 121.624 119.914 0.042 0.000 2.295 73 V HA -0.443 3.709 4.120 0.053 0.000 0.246 73 V C 2.091 178.196 176.094 0.018 0.000 1.049 73 V CA 3.623 65.946 62.300 0.037 0.000 1.024 73 V CB -1.103 30.736 31.823 0.026 0.000 0.648 73 V HN 0.297 8.492 8.190 0.034 0.015 0.447 74 A N -0.236 122.585 122.820 0.002 0.000 1.940 74 A HA -0.333 3.976 4.320 -0.019 0.000 0.219 74 A C 2.437 179.986 177.584 -0.058 0.000 1.176 74 A CA 3.472 55.497 52.037 -0.021 0.000 0.631 74 A CB -0.871 18.117 19.000 -0.020 0.000 0.814 74 A HN 0.256 8.306 8.150 0.006 0.105 0.446 75 V N -1.277 118.600 119.914 -0.061 0.000 2.453 75 V HA -0.522 3.452 4.120 -0.243 0.000 0.247 75 V C 1.759 177.706 176.094 -0.244 0.000 1.048 75 V CA 4.233 66.433 62.300 -0.168 0.000 1.049 75 V CB 0.066 31.843 31.823 -0.077 0.000 0.672 75 V HN -0.135 8.033 8.190 -0.019 0.011 0.457 76 L N -0.018 121.220 121.223 0.026 0.000 2.083 76 L HA -0.483 4.128 4.340 0.451 0.000 0.209 76 L C 1.593 178.509 176.870 0.077 0.000 1.083 76 L CA 3.789 58.733 54.840 0.173 0.000 0.752 76 L CB -0.625 41.537 42.059 0.172 0.000 0.899 76 L HN 0.219 8.298 8.230 0.053 0.182 0.433 77 D N -0.097 120.306 120.400 0.005 0.000 2.084 77 D HA -0.265 4.388 4.640 0.023 0.000 0.196 77 D C 2.295 178.570 176.300 -0.042 0.000 0.985 77 D CA 3.790 57.787 54.000 -0.005 0.000 0.826 77 D CB 0.396 41.190 40.800 -0.010 0.000 0.978 77 D HN -0.068 8.177 8.370 -0.010 0.119 0.456 78 L N -0.252 120.900 121.223 -0.119 0.000 1.997 78 L HA -0.557 3.722 4.340 -0.102 0.000 0.216 78 L C 2.482 179.246 176.870 -0.178 0.000 1.074 78 L CA 3.196 57.933 54.840 -0.172 0.000 0.763 78 L CB -0.298 41.609 42.059 -0.253 0.000 0.890 78 L HN 0.030 8.183 8.230 -0.127 0.000 0.434 79 Y N -3.018 117.296 120.300 0.023 0.000 2.069 79 Y HA -0.509 4.055 4.550 0.023 0.000 0.278 79 Y C 2.972 178.882 175.900 0.016 0.000 1.175 79 Y CA 2.917 61.030 58.100 0.023 0.000 1.134 79 Y CB -0.763 37.714 38.460 0.028 0.000 0.965 79 Y HN 0.105 8.082 8.280 -0.505 0.000 0.498 80 E N -2.986 117.297 120.200 0.139 0.000 2.230 80 E HA -0.165 4.290 4.350 0.098 -0.046 0.192 80 E C 2.591 179.220 176.600 0.048 0.000 0.987 80 E CA 1.635 58.090 56.400 0.090 0.000 0.841 80 E CB -0.495 29.253 29.700 0.080 0.000 0.783 80 E HN -0.543 7.896 8.360 0.131 0.000 0.481 81 Q N 0.782 120.598 119.800 0.027 0.000 2.096 81 Q HA -0.303 4.045 4.340 0.012 0.000 0.208 81 Q C 2.131 178.143 176.000 0.020 0.000 0.993 81 Q CA 2.630 58.440 55.803 0.012 0.000 0.862 81 Q CB -0.178 28.556 28.738 -0.007 0.000 0.915 81 Q HN 0.410 8.692 8.270 0.020 0.000 0.416 82 S N -2.241 113.476 115.700 0.029 0.000 2.515 82 S HA -0.081 4.405 4.470 0.028 0.000 0.231 82 S C -0.887 173.747 174.600 0.057 0.000 0.987 82 S CA 0.880 59.105 58.200 0.043 0.000 0.936 82 S CB 0.313 63.544 63.200 0.051 0.000 0.766 82 S HN -0.220 8.017 8.310 0.026 0.089 0.528 83 N N -3.045 115.692 118.700 0.062 0.000 2.746 83 N HA -0.464 4.527 4.740 0.056 -0.218 0.250 83 N C -1.341 174.208 175.510 0.066 0.000 1.055 83 N CA 0.823 53.906 53.050 0.055 0.000 0.699 83 N CB -1.604 36.902 38.487 0.033 0.000 0.919 83 N HN -0.480 7.708 8.380 0.062 0.229 0.548 84 I N -0.652 119.984 120.570 0.109 0.000 2.359 84 I HA -0.031 4.163 4.170 0.041 0.000 0.284 84 I C -0.722 175.418 176.117 0.038 0.000 1.018 84 I CA -1.948 59.404 61.300 0.085 0.000 1.173 84 I CB 0.670 38.769 38.000 0.164 0.000 1.326 84 I HN -0.216 7.996 8.210 0.145 0.085 0.462 85 R N 7.367 127.863 120.500 -0.007 0.000 2.442 85 R HA -0.074 4.412 4.340 -0.002 -0.148 0.291 85 R C -0.593 175.653 176.300 -0.090 0.000 1.069 85 R CA -0.447 55.634 56.100 -0.031 0.000 1.022 85 R CB 0.083 30.362 30.300 -0.035 0.000 0.976 85 R HN 0.200 8.466 8.270 -0.008 0.000 0.443 86 I N 6.515 127.028 120.570 -0.094 0.000 2.365 86 I HA 0.151 4.213 4.170 -0.179 0.000 0.291 86 I C -1.585 174.481 176.117 -0.085 0.000 1.004 86 I CA -4.505 56.718 61.300 -0.128 0.000 1.311 86 I CB 0.005 37.928 38.000 -0.129 0.000 1.401 86 I HN 0.055 8.240 8.210 -0.043 0.000 0.491 87 P HA 0.166 4.499 4.420 -0.144 0.000 0.267 87 P C 0.667 177.955 177.300 -0.020 0.000 1.205 87 P CA -0.330 62.695 63.100 -0.126 0.000 0.765 87 P CB 0.390 31.915 31.700 -0.292 0.000 0.828 88 S N 6.205 121.896 115.700 -0.015 0.000 2.381 88 S HA -0.533 3.961 4.470 0.040 0.000 0.230 88 S C 1.629 176.280 174.600 0.086 0.000 1.052 88 S CA 3.752 61.970 58.200 0.031 0.000 1.068 88 S CB -0.710 62.500 63.200 0.016 0.000 0.918 88 S HN 0.572 8.854 8.310 -0.047 0.000 0.448 89 D N 2.291 122.762 120.400 0.118 0.000 2.191 89 D HA -0.306 4.589 4.640 0.205 -0.131 0.190 89 D C 2.512 178.988 176.300 0.293 0.000 1.007 89 D CA 3.602 57.755 54.000 0.256 0.000 0.865 89 D CB -0.510 40.567 40.800 0.461 0.000 0.929 89 D HN 0.200 8.602 8.370 0.054 0.000 0.447 90 I N -1.632 119.128 120.570 0.318 0.000 2.118 90 I HA -0.466 3.871 4.170 0.279 0.000 0.241 90 I C 1.869 178.102 176.117 0.194 0.000 1.070 90 I CA 3.005 64.462 61.300 0.261 0.000 1.327 90 I CB -0.712 37.409 38.000 0.202 0.000 1.034 90 I HN -0.396 7.845 8.210 0.265 0.127 0.405 91 I N -0.698 119.959 120.570 0.145 0.000 2.202 91 I HA -0.586 3.657 4.170 0.122 0.000 0.242 91 I C 2.251 178.428 176.117 0.100 0.000 1.091 91 I CA 4.229 65.598 61.300 0.115 0.000 1.368 91 I CB -0.307 37.747 38.000 0.091 0.000 1.058 91 I HN -0.342 7.862 8.210 0.131 0.084 0.410 92 E N -0.902 119.357 120.200 0.099 0.000 2.219 92 E HA -0.398 3.992 4.350 0.068 0.000 0.198 92 E C 1.179 177.822 176.600 0.072 0.000 0.998 92 E CA 2.955 59.404 56.400 0.082 0.000 0.818 92 E CB -0.267 29.486 29.700 0.089 0.000 0.741 92 E HN 0.157 8.471 8.360 0.108 0.110 0.477 93 D N -0.456 120.003 120.400 0.099 0.000 2.178 93 D HA -0.087 4.583 4.640 0.049 0.000 0.217 93 D C 1.924 178.261 176.300 0.061 0.000 0.992 93 D CA 1.691 55.745 54.000 0.090 0.000 0.895 93 D CB 0.370 41.253 40.800 0.139 0.000 1.031 93 D HN -0.581 7.738 8.370 0.133 0.131 0.453 94 L N 1.137 122.435 121.223 0.125 0.000 1.991 94 L HA -0.387 3.846 4.340 -0.178 0.000 0.221 94 L C 1.728 178.550 176.870 -0.081 0.000 1.079 94 L CA 3.610 58.450 54.840 0.001 0.000 0.778 94 L CB -0.250 41.888 42.059 0.131 0.000 0.893 94 L HN 0.091 8.449 8.230 0.213 0.000 0.437 95 V N -2.404 117.512 119.914 0.002 0.000 2.867 95 V HA -0.550 3.592 4.120 0.037 0.000 0.260 95 V C 0.927 177.014 176.094 -0.012 0.000 1.099 95 V CA 2.950 65.272 62.300 0.036 0.000 1.122 95 V CB -0.216 31.658 31.823 0.086 0.000 0.708 95 V HN 0.138 8.356 8.190 0.047 0.000 0.490 96 N N -0.186 118.400 118.700 -0.190 0.000 2.148 96 N HA -0.256 3.726 4.740 -1.264 0.000 0.186 96 N C 1.536 176.736 175.510 -0.517 0.000 1.031 96 N CA 3.192 55.897 53.050 -0.576 0.000 0.848 96 N CB -0.117 38.169 38.487 -0.335 0.000 1.005 96 N HN -0.122 8.040 8.380 -0.111 0.151 0.427 97 Q N -2.389 117.239 119.800 -0.286 0.000 2.234 97 Q HA -0.201 4.017 4.340 -0.203 0.000 0.206 97 Q C 0.398 176.278 176.000 -0.200 0.000 0.980 97 Q CA 0.545 56.205 55.803 -0.239 0.000 0.869 97 Q CB 0.033 28.607 28.738 -0.274 0.000 0.912 97 Q HN -0.645 7.487 8.270 -0.231 0.000 0.436 98 R N -4.757 115.641 120.500 -0.170 0.000 1.756 98 R HA -0.373 3.935 4.340 -0.054 0.000 0.379 98 R C -1.774 174.466 176.300 -0.100 0.000 1.251 98 R CA 0.518 56.573 56.100 -0.075 0.000 1.119 98 R CB -2.717 27.607 30.300 0.041 0.000 3.262 98 R HN -0.556 7.569 8.270 -0.192 0.029 0.487 99 L N 3.118 124.279 121.223 -0.104 0.000 2.335 99 L HA 0.258 4.553 4.340 -0.074 0.000 0.268 99 L C 1.201 178.052 176.870 -0.032 0.000 1.016 99 L CA -2.549 52.242 54.840 -0.080 0.000 0.805 99 L CB 2.239 44.233 42.059 -0.107 0.000 1.311 99 L HN -0.297 7.873 8.230 -0.099 0.000 0.456 100 Q N -1.478 118.311 119.800 -0.018 0.000 2.123 100 Q HA -0.091 4.245 4.340 -0.007 0.000 0.199 100 Q C 0.109 176.108 176.000 -0.002 0.000 0.966 100 Q CA 1.724 57.522 55.803 -0.007 0.000 0.845 100 Q CB 0.461 29.198 28.738 -0.002 0.000 0.907 100 Q HN 0.468 8.727 8.270 -0.018 0.000 0.439 101 S N -5.555 110.145 115.700 0.001 0.000 2.669 101 S HA 0.048 4.519 4.470 0.002 0.000 0.266 101 S C -1.173 173.432 174.600 0.008 0.000 1.149 101 S CA -0.653 57.549 58.200 0.004 0.000 0.842 101 S CB 0.752 63.953 63.200 0.003 0.000 1.160 101 S HN -0.840 7.471 8.310 0.001 0.000 0.487 102 E N 1.366 121.569 120.200 0.005 0.000 2.028 102 E HA -0.290 4.063 4.350 0.006 0.000 0.191 102 E C 1.463 178.070 176.600 0.012 0.000 0.988 102 E CA 3.844 60.245 56.400 0.003 0.000 0.799 102 E CB -0.134 29.560 29.700 -0.010 0.000 0.755 102 E HN 0.482 8.843 8.360 0.002 0.000 0.447 103 Q N -1.130 118.677 119.800 0.012 0.000 2.181 103 Q HA -0.429 3.923 4.340 0.020 0.000 0.205 103 Q C 1.745 177.773 176.000 0.046 0.000 0.980 103 Q CA 3.788 59.605 55.803 0.024 0.000 0.862 103 Q CB -0.108 28.641 28.738 0.019 0.000 0.905 103 Q HN 0.306 8.581 8.270 0.008 0.000 0.429 104 E N -1.830 118.394 120.200 0.041 0.000 2.072 104 E HA -0.270 4.119 4.350 0.064 0.000 0.190 104 E C 2.381 179.027 176.600 0.075 0.000 0.982 104 E CA 3.462 59.893 56.400 0.052 0.000 0.803 104 E CB -0.912 28.805 29.700 0.027 0.000 0.755 104 E HN 0.004 8.278 8.360 0.027 0.102 0.453 105 V N -1.259 118.692 119.914 0.061 0.000 2.307 105 V HA -0.349 3.820 4.120 0.081 0.000 0.245 105 V C 1.540 177.741 176.094 0.179 0.000 1.045 105 V CA 3.751 66.109 62.300 0.096 0.000 1.024 105 V CB -0.930 30.935 31.823 0.069 0.000 0.651 105 V HN -0.115 8.102 8.190 0.043 0.000 0.449 106 L N -1.706 119.605 121.223 0.146 0.000 2.131 106 L HA -0.053 4.479 4.340 0.320 0.000 0.210 106 L C 2.157 179.145 176.870 0.196 0.000 1.092 106 L CA 2.963 57.921 54.840 0.198 0.000 0.759 106 L CB -1.133 40.979 42.059 0.089 0.000 0.903 106 L HN 0.255 8.539 8.230 0.090 0.000 0.435 107 N N 0.329 119.118 118.700 0.149 0.000 2.018 107 N HA -0.402 4.403 4.740 0.107 0.000 0.196 107 N C 2.196 177.805 175.510 0.166 0.000 1.043 107 N CA 3.394 56.524 53.050 0.133 0.000 0.856 107 N CB -0.624 37.929 38.487 0.110 0.000 1.042 107 N HN 0.327 8.660 8.380 0.125 0.121 0.423 108 Y N 1.887 122.221 120.300 0.056 0.000 2.097 108 Y HA -0.391 4.175 4.550 0.027 0.000 0.282 108 Y C 1.905 177.840 175.900 0.058 0.000 1.152 108 Y CA 3.939 62.065 58.100 0.043 0.000 1.136 108 Y CB 0.197 38.678 38.460 0.034 0.000 0.975 108 Y HN -0.577 7.882 8.280 0.299 0.000 0.498 109 I N -1.313 119.456 120.570 0.332 0.000 2.118 109 I HA -0.743 3.551 4.170 0.207 0.000 0.241 109 I C 1.862 178.036 176.117 0.095 0.000 1.070 109 I CA 4.906 66.335 61.300 0.215 0.000 1.327 109 I CB -0.442 37.720 38.000 0.271 0.000 1.034 109 I HN 0.633 9.079 8.210 0.393 0.000 0.405 110 E N -1.514 118.766 120.200 0.133 0.000 2.118 110 E HA -0.427 3.970 4.350 0.080 0.000 0.195 110 E C 2.839 179.458 176.600 0.031 0.000 0.992 110 E CA 3.557 60.013 56.400 0.093 0.000 0.804 110 E CB -0.537 29.241 29.700 0.130 0.000 0.741 110 E HN 0.205 8.575 8.360 0.201 0.111 0.458 111 T N 3.144 117.691 114.554 -0.013 0.000 2.643 111 T HA -0.413 3.914 4.350 -0.039 0.000 0.264 111 T C 2.218 176.854 174.700 -0.107 0.000 1.045 111 T CA 4.828 66.881 62.100 -0.079 0.000 1.155 111 T CB -0.204 68.577 68.868 -0.145 0.000 0.863 111 T HN 0.066 8.215 8.240 0.008 0.096 0.420 112 Q N 0.187 119.869 119.800 -0.197 0.000 2.181 112 Q HA -0.320 3.904 4.340 -0.193 0.000 0.205 112 Q C 2.384 178.395 176.000 0.018 0.000 0.980 112 Q CA 3.063 58.768 55.803 -0.163 0.000 0.862 112 Q CB -0.673 27.923 28.738 -0.236 0.000 0.905 112 Q HN 0.163 8.264 8.270 -0.281 0.000 0.429 113 R N -0.750 119.795 120.500 0.075 0.000 2.096 113 R HA -0.309 4.206 4.340 0.292 0.000 0.235 113 R C 2.036 178.393 176.300 0.096 0.000 1.127 113 R CA 3.731 59.913 56.100 0.137 0.000 0.968 113 R CB -0.138 30.187 30.300 0.041 0.000 0.861 113 R HN 0.547 8.712 8.270 0.026 0.121 0.440 114 T N 2.193 116.773 114.554 0.043 0.000 2.777 114 T HA -0.295 4.068 4.350 0.021 0.000 0.266 114 T C 1.318 176.020 174.700 0.003 0.000 1.040 114 T CA 4.721 66.834 62.100 0.022 0.000 1.141 114 T CB -0.468 68.408 68.868 0.013 0.000 0.868 114 T HN -0.435 7.683 8.240 0.025 0.137 0.444 115 Y N 2.989 123.224 120.300 -0.108 0.000 2.040 115 Y HA -0.549 3.921 4.550 -0.133 0.000 0.275 115 Y C 0.980 176.837 175.900 -0.072 0.000 1.171 115 Y CA 3.794 61.789 58.100 -0.174 0.000 1.123 115 Y CB -0.475 37.774 38.460 -0.352 0.000 0.963 115 Y HN 0.000 8.319 8.280 0.065 0.000 0.493 116 W N -3.262 117.798 121.300 -0.399 0.000 2.321 116 W HA -0.583 3.645 4.660 -0.720 0.000 0.306 116 W C 2.115 178.451 176.519 -0.304 0.000 1.217 116 W CA 2.514 59.608 57.345 -0.419 0.000 1.257 116 W CB 0.109 29.465 29.460 -0.173 0.000 1.145 116 W HN 0.301 8.335 8.180 -0.065 0.107 0.509 117 K N -1.125 119.297 120.400 0.035 0.000 2.002 117 K HA -0.391 3.926 4.320 -0.005 0.000 0.209 117 K C 2.243 178.812 176.600 -0.052 0.000 1.048 117 K CA 3.028 59.309 56.287 -0.010 0.000 0.930 117 K CB -0.590 31.908 32.500 -0.004 0.000 0.714 117 K HN -0.112 8.171 8.250 0.055 0.000 0.438 118 L N -2.980 118.193 121.223 -0.083 0.000 2.141 118 L HA -0.255 4.057 4.340 -0.046 0.000 0.209 118 L C 2.223 179.030 176.870 -0.106 0.000 1.094 118 L CA 2.912 57.707 54.840 -0.076 0.000 0.763 118 L CB -0.784 41.246 42.059 -0.049 0.000 0.908 118 L HN -0.261 7.915 8.230 -0.090 0.000 0.437 119 E N 0.063 120.130 120.200 -0.222 0.000 2.031 119 E HA -0.353 3.917 4.350 -0.133 0.000 0.193 119 E C 2.777 179.341 176.600 -0.059 0.000 0.994 119 E CA 2.687 58.967 56.400 -0.200 0.000 0.800 119 E CB -0.231 29.158 29.700 -0.519 0.000 0.752 119 E HN 0.515 8.658 8.360 -0.344 0.011 0.447 120 N N -3.391 115.290 118.700 -0.032 0.000 2.571 120 N HA -0.173 4.554 4.740 -0.021 0.000 0.189 120 N C 0.888 176.377 175.510 -0.035 0.000 1.154 120 N CA 1.547 54.581 53.050 -0.027 0.000 0.907 120 N CB -0.301 38.161 38.487 -0.042 0.000 0.977 120 N HN 0.125 8.373 8.380 -0.038 0.109 0.449 121 Q N -0.407 119.372 119.800 -0.034 0.000 2.096 121 Q HA -0.117 4.207 4.340 -0.025 0.000 0.197 121 Q C 0.301 176.288 176.000 -0.023 0.000 0.964 121 Q CA 1.358 57.145 55.803 -0.027 0.000 0.838 121 Q CB 0.847 29.570 28.738 -0.025 0.000 0.906 121 Q HN -0.441 7.639 8.270 -0.043 0.164 0.444 122 K N 0.311 120.698 120.400 -0.021 0.000 2.440 122 K HA -0.218 4.099 4.320 -0.005 0.000 0.270 122 K C -0.734 175.853 176.600 -0.022 0.000 0.980 122 K CA 0.295 56.574 56.287 -0.013 0.000 0.953 122 K CB 0.445 32.943 32.500 -0.005 0.000 0.925 122 K HN -0.459 7.665 8.250 -0.027 0.110 0.497 123 K N 1.247 121.639 120.400 -0.013 0.000 2.262 123 K HA -0.020 4.278 4.320 -0.037 0.000 0.288 123 K C -0.428 176.114 176.600 -0.098 0.000 1.090 123 K CA -0.387 55.885 56.287 -0.025 0.000 0.918 123 K CB -1.101 31.414 32.500 0.025 0.000 1.139 123 K HN 0.205 8.458 8.250 0.005 0.000 0.462 124 L N 7.181 128.297 121.223 -0.179 0.000 2.283 124 L HA 0.273 4.242 4.340 -0.618 0.000 0.287 124 L C -0.139 176.474 176.870 -0.429 0.000 1.073 124 L CA -0.790 53.808 54.840 -0.404 0.000 0.822 124 L CB 0.808 42.686 42.059 -0.302 0.000 1.186 124 L HN 0.372 8.526 8.230 -0.127 0.000 0.436 125 Y N 5.550 125.852 120.300 0.002 0.000 2.497 125 Y HA -0.061 4.489 4.550 0.000 0.000 0.345 125 Y C 0.342 176.242 175.900 0.000 0.000 1.204 125 Y CA -2.078 56.023 58.100 0.001 0.000 1.265 125 Y CB -1.843 36.618 38.460 0.002 0.000 1.121 125 Y HN 0.735 7.921 8.280 -1.823 0.000 0.493 126 R N -0.327 120.096 120.500 -0.128 0.000 1.247 126 R HA -0.636 3.658 4.340 -0.076 0.000 0.031 126 R C 1.327 177.641 176.300 0.023 0.000 0.958 126 R CA 2.370 58.449 56.100 -0.036 0.000 1.979 126 R CB -1.067 29.242 30.300 0.016 0.000 0.185 126 R HN 0.214 8.201 8.270 -0.251 0.132 0.728 127 G N -0.770 108.124 108.800 0.156 0.000 4.825 127 G HA2 -0.494 3.605 3.960 0.231 0.000 0.224 127 G HA3 -0.494 3.594 3.960 0.212 0.000 0.224 127 G C 0.492 175.446 174.900 0.090 0.000 1.356 127 G CA 1.221 46.432 45.100 0.185 0.000 0.966 127 G HN 0.223 8.588 8.290 0.225 0.060 0.690 128 S N 5.534 121.266 115.700 0.053 0.000 4.085 128 S HA 0.054 4.545 4.470 0.036 0.000 0.189 128 S C -0.352 174.263 174.600 0.024 0.000 1.392 128 S CA 0.269 58.489 58.200 0.033 0.000 0.972 128 S CB -0.830 62.382 63.200 0.019 0.000 1.482 128 S HN -0.131 8.143 8.310 0.041 0.061 0.446 129 L N 4.672 125.913 121.223 0.029 0.000 2.544 129 L HA -0.067 4.283 4.340 0.017 0.000 0.240 129 L C -0.243 176.636 176.870 0.015 0.000 1.421 129 L CA -0.459 54.394 54.840 0.021 0.000 1.206 129 L CB -1.541 40.532 42.059 0.024 0.000 1.463 129 L HN 0.057 8.245 8.230 0.038 0.065 0.437 130 K N 0.000 120.407 120.400 0.012 0.000 2.780 130 K HA 0.000 4.326 4.320 0.010 0.000 0.191 130 K CA 0.000 56.292 56.287 0.009 0.000 0.838 130 K CB 0.000 32.505 32.500 0.008 0.000 1.064 130 K HN 0.000 8.187 8.250 0.012 0.070 0.543