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 1s4z_14_B DATA FIRST_RESID 102 DATA SEQUENCE HMKEESEKPR GFARGLEPER IIGATDSSGE LMFLMKWKNS DEADLVPAKE DATA SEQUENCE ANVKCPQVVI SFYEERLTWH SYPSD 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 102 H HA 0.000 4.552 4.556 -0.007 0.000 0.000 102 H C 0.000 175.322 175.328 -0.010 0.000 0.000 102 H CA 0.000 56.044 56.048 -0.007 0.000 0.000 102 H CB 0.000 29.760 29.762 -0.003 0.000 0.000 103 M N 0.950 120.613 119.600 0.105 0.000 2.108 103 M HA -0.114 4.400 4.480 0.056 0.000 0.261 103 M C 0.378 176.691 176.300 0.022 0.000 1.066 103 M CA 1.270 56.601 55.300 0.052 0.000 1.107 103 M CB 0.246 32.866 32.600 0.033 0.000 1.356 103 M HN -0.157 8.195 8.290 0.105 0.000 0.406 104 K N 0.685 121.085 120.400 -0.000 0.000 2.448 104 K HA -0.130 4.181 4.320 -0.015 0.000 0.278 104 K C -0.611 175.982 176.600 -0.012 0.000 1.009 104 K CA 0.527 56.803 56.287 -0.018 0.000 0.995 104 K CB 0.554 33.028 32.500 -0.044 0.000 0.917 104 K HN -0.579 7.666 8.250 -0.009 0.000 0.481 105 E N 1.810 122.003 120.200 -0.013 0.000 3.686 105 E HA -0.008 4.334 4.350 -0.014 0.000 0.219 105 E C -1.373 175.220 176.600 -0.012 0.000 1.076 105 E CA 0.031 56.425 56.400 -0.009 0.000 1.439 105 E CB -0.225 29.477 29.700 0.003 0.000 1.193 105 E HN 0.280 8.630 8.360 -0.016 0.000 0.382 106 E N 0.067 120.255 120.200 -0.020 0.000 2.384 106 E HA 0.033 4.375 4.350 -0.014 0.000 0.266 106 E C -0.616 175.974 176.600 -0.017 0.000 1.012 106 E CA 0.296 56.685 56.400 -0.018 0.000 0.901 106 E CB 0.596 30.282 29.700 -0.023 0.000 0.967 106 E HN -0.105 8.239 8.360 -0.026 0.000 0.435 107 S N 1.887 117.579 115.700 -0.012 0.000 2.563 107 S HA -0.213 4.252 4.470 -0.009 0.000 0.284 107 S C 0.445 175.038 174.600 -0.012 0.000 1.331 107 S CA 0.929 59.123 58.200 -0.010 0.000 1.047 107 S CB 0.447 63.642 63.200 -0.007 0.000 0.859 107 S HN -0.045 8.259 8.310 -0.011 0.000 0.514 108 E N 0.564 120.758 120.200 -0.010 0.000 2.298 108 E HA -0.245 4.100 4.350 -0.007 0.000 0.235 108 E C -1.212 175.378 176.600 -0.017 0.000 1.167 108 E CA 0.688 57.082 56.400 -0.010 0.000 0.708 108 E CB -1.490 28.205 29.700 -0.009 0.000 1.236 108 E HN 0.377 8.732 8.360 -0.008 0.000 0.386 109 K N 0.066 120.453 120.400 -0.020 0.000 2.448 109 K HA 0.015 4.311 4.320 -0.040 0.000 0.278 109 K C -1.077 175.504 176.600 -0.032 0.000 1.009 109 K CA -0.541 55.726 56.287 -0.033 0.000 0.995 109 K CB -0.132 32.346 32.500 -0.038 0.000 0.917 109 K HN -0.052 8.189 8.250 -0.016 0.000 0.481 110 P HA -0.001 4.408 4.420 -0.018 0.000 0.336 110 P C -1.497 175.783 177.300 -0.034 0.000 1.435 110 P CA -0.109 62.970 63.100 -0.035 0.000 0.860 110 P CB 0.442 32.114 31.700 -0.047 0.000 2.095 111 R N -2.406 118.076 120.500 -0.030 0.000 2.764 111 R HA -0.018 4.298 4.340 -0.041 0.000 0.250 111 R C -1.183 175.147 176.300 0.050 0.000 1.122 111 R CA -0.571 55.530 56.100 0.001 0.000 1.022 111 R CB 0.506 30.837 30.300 0.052 0.000 1.266 111 R HN -0.029 8.224 8.270 -0.028 0.000 0.454 112 G N 3.590 112.420 108.800 0.050 0.000 3.284 112 G HA2 -0.323 3.896 3.960 0.431 0.000 0.665 112 G HA3 -0.323 3.926 3.960 0.481 0.000 0.665 112 G C -0.262 174.755 174.900 0.196 0.000 0.894 112 G CA 0.102 45.366 45.100 0.272 0.000 0.838 112 G HN -0.235 8.219 8.290 -0.028 -0.180 0.501 113 F N -2.940 116.861 119.950 -0.247 0.000 2.970 113 F HA -0.503 3.841 4.527 -0.304 0.000 0.251 113 F C 0.486 176.162 175.800 -0.206 0.000 0.993 113 F CA 0.436 58.321 58.000 -0.192 0.000 0.869 113 F CB -2.050 36.970 39.000 0.033 0.000 0.762 113 F HN 0.310 8.047 8.300 -0.938 0.000 0.817 114 A N 0.855 123.544 122.820 -0.219 0.000 2.532 114 A HA -0.222 4.055 4.320 -0.072 0.000 0.180 114 A C 0.798 178.320 177.584 -0.104 0.000 1.274 114 A CA 1.395 53.344 52.037 -0.147 0.000 0.785 114 A CB 0.384 19.256 19.000 -0.213 0.000 0.945 114 A HN -0.067 7.790 8.150 -0.479 0.006 0.536 115 R N -2.826 117.596 120.500 -0.130 0.000 2.096 115 R HA -0.153 4.152 4.340 -0.059 0.000 0.235 115 R C 0.068 176.325 176.300 -0.071 0.000 1.127 115 R CA 1.660 57.709 56.100 -0.086 0.000 0.968 115 R CB 0.214 30.460 30.300 -0.090 0.000 0.861 115 R HN 0.076 8.244 8.270 -0.170 0.000 0.440 116 G N -1.758 106.973 108.800 -0.114 0.000 3.198 116 G HA2 -0.040 3.910 3.960 -0.015 0.000 0.228 116 G HA3 -0.040 3.901 3.960 -0.031 0.000 0.228 116 G C -1.099 173.736 174.900 -0.109 0.000 1.499 116 G CA -0.596 44.464 45.100 -0.066 0.000 1.104 116 G HN -0.172 7.992 8.290 -0.191 0.011 0.563 117 L N -0.084 120.975 121.223 -0.273 0.000 2.490 117 L HA -0.038 4.212 4.340 -0.149 0.000 0.274 117 L C -0.416 176.455 176.870 0.001 0.000 1.201 117 L CA -0.281 54.403 54.840 -0.260 0.000 0.869 117 L CB 0.746 42.405 42.059 -0.667 0.000 1.123 117 L HN -0.570 7.423 8.230 -0.395 0.000 0.484 118 E N 2.868 123.133 120.200 0.108 0.000 2.290 118 E HA 0.187 4.620 4.350 0.138 0.000 0.277 118 E C -1.849 174.882 176.600 0.218 0.000 1.035 118 E CA -3.010 53.479 56.400 0.148 0.000 0.873 118 E CB -0.148 29.598 29.700 0.076 0.000 1.029 118 E HN 0.120 8.514 8.360 0.056 0.000 0.419 119 P HA 0.123 4.391 4.420 -0.475 -0.134 0.271 119 P C -1.006 176.220 177.300 -0.124 0.000 1.233 119 P CA -0.075 62.920 63.100 -0.174 0.000 0.764 119 P CB 0.244 31.830 31.700 -0.190 0.000 0.825 120 E N 6.645 126.738 120.200 -0.179 0.000 2.042 120 E HA -0.137 4.182 4.350 -0.053 0.000 0.189 120 E C -0.385 176.145 176.600 -0.117 0.000 0.974 120 E CA 1.157 57.494 56.400 -0.106 0.000 0.806 120 E CB 1.338 30.985 29.700 -0.088 0.000 0.769 120 E HN 0.136 8.318 8.360 -0.296 0.000 0.451 121 R N -3.815 116.570 120.500 -0.191 0.000 2.979 121 R HA 0.133 4.405 4.340 -0.113 0.000 0.245 121 R C -1.554 174.590 176.300 -0.260 0.000 1.104 121 R CA -0.746 55.261 56.100 -0.156 0.000 1.056 121 R CB 0.729 30.980 30.300 -0.081 0.000 1.265 121 R HN -0.773 7.327 8.270 -0.284 0.000 0.470 122 I N 2.849 123.228 120.570 -0.318 0.000 2.618 122 I HA -0.218 3.651 4.170 -0.500 0.000 0.284 122 I C -0.114 175.635 176.117 -0.614 0.000 1.146 122 I CA 0.600 61.540 61.300 -0.600 0.000 1.425 122 I CB -0.214 37.178 38.000 -1.013 0.000 1.383 122 I HN 0.467 8.547 8.210 -0.216 0.000 0.562 123 I N 5.159 125.445 120.570 -0.474 0.000 2.339 123 I HA -0.134 3.957 4.170 -0.132 0.000 0.245 123 I C 0.417 176.439 176.117 -0.158 0.000 1.096 123 I CA 1.525 62.680 61.300 -0.241 0.000 1.408 123 I CB 0.738 38.637 38.000 -0.168 0.000 1.092 123 I HN -0.114 7.828 8.210 -0.447 0.000 0.423 124 G N -3.576 105.032 108.800 -0.320 0.000 2.474 124 G HA2 0.017 4.179 3.960 0.337 0.000 0.234 124 G HA3 0.017 3.957 3.960 -0.034 0.000 0.234 124 G C -2.918 171.792 174.900 -0.317 0.000 1.204 124 G CA 0.309 45.350 45.100 -0.099 0.000 0.939 124 G HN -0.660 7.372 8.290 -0.430 0.000 0.491 125 A N -1.236 121.435 122.820 -0.248 0.000 2.594 125 A HA 0.887 5.327 4.320 -0.307 -0.304 0.296 125 A C -1.863 175.630 177.584 -0.151 0.000 1.056 125 A CA 0.101 51.931 52.037 -0.345 0.000 0.693 125 A CB 3.115 21.671 19.000 -0.740 0.000 1.278 125 A HN 0.019 8.083 8.150 -0.143 0.000 0.408 126 T N 1.105 115.617 114.554 -0.070 0.000 3.032 126 T HA 0.277 4.611 4.350 -0.027 0.000 0.312 126 T C -1.235 173.480 174.700 0.025 0.000 1.078 126 T CA -1.375 60.714 62.100 -0.018 0.000 1.028 126 T CB 1.888 70.750 68.868 -0.011 0.000 1.091 126 T HN 0.129 8.415 8.240 -0.047 -0.074 0.457 127 D N 6.687 127.105 120.400 0.030 0.000 2.597 127 D HA -0.029 4.793 4.640 0.069 -0.141 0.228 127 D C -0.546 175.779 176.300 0.042 0.000 1.120 127 D CA -0.708 53.321 54.000 0.049 0.000 1.083 127 D CB -1.526 39.301 40.800 0.045 0.000 1.116 127 D HN 0.277 8.657 8.370 0.018 0.000 0.487 128 S N 2.034 117.763 115.700 0.048 0.000 2.465 128 S HA -0.151 4.338 4.470 0.032 0.000 0.280 128 S C 0.522 175.145 174.600 0.040 0.000 1.232 128 S CA 1.310 59.534 58.200 0.041 0.000 1.066 128 S CB 0.086 63.313 63.200 0.045 0.000 0.929 128 S HN -0.239 8.068 8.310 0.059 0.039 0.494 129 S N 6.825 122.544 115.700 0.031 0.000 1.552 129 S HA -0.325 4.159 4.470 0.024 0.000 0.237 129 S C 0.084 174.702 174.600 0.030 0.000 0.756 129 S CA 2.440 60.657 58.200 0.028 0.000 1.349 129 S CB -0.581 62.637 63.200 0.029 0.000 1.675 129 S HN 0.745 9.072 8.310 0.028 0.000 0.517 130 G N 0.813 109.635 108.800 0.036 0.000 4.887 130 G HA2 -0.041 3.941 3.960 0.037 0.000 0.220 130 G HA3 -0.041 3.938 3.960 0.032 0.000 0.220 130 G C -2.601 172.327 174.900 0.048 0.000 0.775 130 G CA 0.300 45.423 45.100 0.038 0.000 1.041 130 G HN 0.029 8.253 8.290 0.041 0.091 0.627 131 E N -0.986 119.250 120.200 0.060 0.000 2.321 131 E HA 0.121 4.520 4.350 0.082 0.000 0.281 131 E C -1.782 174.885 176.600 0.111 0.000 0.910 131 E CA -1.940 54.509 56.400 0.081 0.000 0.770 131 E CB 2.299 32.042 29.700 0.071 0.000 1.225 131 E HN -0.467 7.927 8.360 0.057 0.000 0.417 132 L N 3.268 124.585 121.223 0.157 0.000 2.513 132 L HA -0.207 4.257 4.340 0.130 -0.046 0.272 132 L C -0.880 176.169 176.870 0.299 0.000 1.187 132 L CA 0.518 55.483 54.840 0.209 0.000 0.895 132 L CB 0.200 42.440 42.059 0.302 0.000 1.147 132 L HN 0.549 8.874 8.230 0.157 0.000 0.483 133 M N 1.200 120.934 119.600 0.223 0.000 2.167 133 M HA 0.356 5.192 4.480 0.344 -0.149 0.333 133 M C -0.602 175.864 176.300 0.276 0.000 1.030 133 M CA -0.931 54.530 55.300 0.269 0.000 0.963 133 M CB 2.133 34.820 32.600 0.145 0.000 1.589 133 M HN 0.432 8.741 8.290 0.122 0.055 0.431 134 F N 3.084 123.052 119.950 0.030 0.000 2.411 134 F HA 0.309 5.001 4.527 -0.056 -0.199 0.355 134 F C -0.140 175.625 175.800 -0.058 0.000 1.117 134 F CA -2.104 55.877 58.000 -0.031 0.000 1.139 134 F CB 0.633 39.614 39.000 -0.031 0.000 1.120 134 F HN 0.726 9.432 8.300 0.678 0.000 0.493 135 L N 6.346 127.566 121.223 -0.006 0.000 2.401 135 L HA 0.204 4.716 4.340 0.018 -0.161 0.283 135 L C -0.956 175.805 176.870 -0.183 0.000 1.151 135 L CA -1.102 53.705 54.840 -0.055 0.000 0.942 135 L CB 0.305 42.314 42.059 -0.082 0.000 1.283 135 L HN -0.100 8.066 8.230 -0.106 0.000 0.442 136 M N 5.828 125.305 119.600 -0.205 0.000 2.227 136 M HA -0.052 4.106 4.480 -0.537 0.000 0.349 136 M C -0.870 174.830 176.300 -1.000 0.000 1.443 136 M CA -1.332 53.606 55.300 -0.603 0.000 1.110 136 M CB -1.160 31.016 32.600 -0.707 0.000 1.773 136 M HN -0.334 7.935 8.290 -0.036 0.000 0.463 137 K N 4.871 124.748 120.400 -0.872 0.000 2.185 137 K HA 0.091 4.088 4.320 -0.538 0.000 0.271 137 K C -1.191 174.856 176.600 -0.923 0.000 1.013 137 K CA 0.179 56.047 56.287 -0.698 0.000 0.943 137 K CB 1.536 33.822 32.500 -0.357 0.000 0.998 137 K HN -0.347 7.486 8.250 -0.694 0.000 0.468 138 W N 3.464 124.704 121.300 -0.101 0.000 2.739 138 W HA 0.414 4.996 4.660 -0.130 0.000 0.331 138 W C 0.183 176.651 176.519 -0.085 0.000 1.049 138 W CA -1.471 55.806 57.345 -0.113 0.000 1.234 138 W CB 2.660 32.043 29.460 -0.128 0.000 1.404 138 W HN 0.374 8.484 8.180 -0.117 0.000 0.477 139 K N 2.887 123.368 120.400 0.136 0.000 2.002 139 K HA -0.293 4.184 4.320 0.038 -0.135 0.209 139 K C 0.912 177.525 176.600 0.023 0.000 1.048 139 K CA 1.799 58.119 56.287 0.055 0.000 0.930 139 K CB -0.283 32.237 32.500 0.033 0.000 0.714 139 K HN 0.112 8.459 8.250 0.161 0.000 0.438 140 N N -1.122 117.575 118.700 -0.004 0.000 2.173 140 N HA -0.051 4.539 4.740 -0.250 0.000 0.184 140 N C -0.543 174.907 175.510 -0.100 0.000 1.025 140 N CA 0.912 53.880 53.050 -0.136 0.000 0.852 140 N CB 0.539 38.935 38.487 -0.151 0.000 0.998 140 N HN -0.042 8.363 8.380 0.043 0.000 0.427 141 S N -0.735 114.964 115.700 -0.003 0.000 2.488 141 S HA -0.124 4.326 4.470 -0.033 0.000 0.278 141 S C -1.109 173.548 174.600 0.096 0.000 1.259 141 S CA 0.619 58.830 58.200 0.019 0.000 1.061 141 S CB 0.461 63.640 63.200 -0.035 0.000 0.910 141 S HN -0.354 7.986 8.310 0.049 0.000 0.491 142 D N 6.225 126.666 120.400 0.069 0.000 2.690 142 D HA 0.101 4.791 4.640 0.084 0.000 0.236 142 D C -1.100 175.246 176.300 0.077 0.000 1.218 142 D CA 0.240 54.288 54.000 0.080 0.000 0.829 142 D CB -0.507 40.343 40.800 0.083 0.000 1.009 142 D HN 0.190 8.588 8.370 0.046 0.000 0.482 143 E N -0.797 119.468 120.200 0.108 0.000 2.291 143 E HA 0.121 4.515 4.350 0.075 0.000 0.276 143 E C -2.181 174.518 176.600 0.166 0.000 0.896 143 E CA -0.760 55.701 56.400 0.103 0.000 0.774 143 E CB 2.764 32.508 29.700 0.074 0.000 1.227 143 E HN -0.858 7.480 8.360 0.147 0.110 0.413 144 A N 5.805 128.690 122.820 0.107 0.000 2.388 144 A HA -0.044 4.336 4.320 0.100 0.000 0.257 144 A C -0.868 176.797 177.584 0.135 0.000 1.095 144 A CA -0.279 51.814 52.037 0.094 0.000 0.791 144 A CB 0.777 19.787 19.000 0.017 0.000 1.029 144 A HN 0.249 8.442 8.150 0.070 0.000 0.489 145 D N 2.266 122.781 120.400 0.191 0.000 2.757 145 D HA 0.321 5.048 4.640 0.143 0.000 0.249 145 D C -1.681 174.723 176.300 0.174 0.000 1.168 145 D CA -0.444 53.678 54.000 0.204 0.000 0.870 145 D CB 3.465 44.445 40.800 0.300 0.000 1.411 145 D HN -0.109 8.368 8.370 0.179 0.000 0.525 146 L N 1.503 122.804 121.223 0.131 0.000 2.397 146 L HA 0.009 4.419 4.340 0.116 0.000 0.271 146 L C -0.103 176.863 176.870 0.161 0.000 1.148 146 L CA -0.528 54.387 54.840 0.125 0.000 0.825 146 L CB 0.021 42.134 42.059 0.090 0.000 1.117 146 L HN 0.315 8.612 8.230 0.112 0.000 0.456 147 V N 3.246 123.270 119.914 0.183 0.000 2.733 147 V HA 0.350 4.559 4.120 0.148 0.000 0.306 147 V C -2.776 173.411 176.094 0.155 0.000 1.084 147 V CA -3.245 59.162 62.300 0.178 0.000 0.905 147 V CB 3.635 35.608 31.823 0.251 0.000 1.010 147 V HN -0.094 8.210 8.190 0.189 0.000 0.424 148 P HA 0.006 4.502 4.420 0.127 0.000 0.267 148 P C 0.105 177.429 177.300 0.040 0.000 1.200 148 P CA -0.208 62.944 63.100 0.087 0.000 0.772 148 P CB 0.617 32.344 31.700 0.045 0.000 0.855 149 A N 3.885 126.752 122.820 0.079 0.000 1.908 149 A HA -0.402 3.732 4.320 -0.311 0.000 0.218 149 A C 2.068 179.578 177.584 -0.124 0.000 1.181 149 A CA 3.803 55.807 52.037 -0.054 0.000 0.627 149 A CB -0.333 18.750 19.000 0.138 0.000 0.818 149 A HN 0.583 8.822 8.150 0.148 0.000 0.445 150 K N -1.671 118.699 120.400 -0.051 0.000 2.063 150 K HA -0.402 3.878 4.320 -0.067 0.000 0.208 150 K C 2.084 178.623 176.600 -0.102 0.000 1.048 150 K CA 3.447 59.696 56.287 -0.064 0.000 0.928 150 K CB -0.868 31.613 32.500 -0.031 0.000 0.713 150 K HN 0.248 8.487 8.250 -0.006 0.008 0.442 151 E N -1.181 118.957 120.200 -0.103 0.000 2.106 151 E HA -0.250 4.017 4.350 -0.139 0.000 0.192 151 E C 1.828 178.284 176.600 -0.239 0.000 0.984 151 E CA 2.656 58.968 56.400 -0.147 0.000 0.806 151 E CB -0.208 29.427 29.700 -0.109 0.000 0.750 151 E HN -0.248 7.991 8.360 -0.069 0.079 0.458 152 A N -0.505 122.168 122.820 -0.246 0.000 1.902 152 A HA -0.358 3.766 4.320 -0.327 0.000 0.217 152 A C 1.948 179.369 177.584 -0.271 0.000 1.181 152 A CA 3.448 55.299 52.037 -0.310 0.000 0.623 152 A CB -0.597 18.120 19.000 -0.471 0.000 0.818 152 A HN 0.060 8.006 8.150 -0.205 0.082 0.443 153 N N -2.105 116.450 118.700 -0.241 0.000 2.137 153 N HA -0.339 4.301 4.740 -0.167 0.000 0.190 153 N C 1.260 176.691 175.510 -0.131 0.000 1.017 153 N CA 2.963 55.913 53.050 -0.168 0.000 0.859 153 N CB -0.253 38.157 38.487 -0.130 0.000 1.002 153 N HN 0.216 8.448 8.380 -0.247 0.000 0.428 154 V N -6.897 112.929 119.914 -0.146 0.000 2.599 154 V HA -0.026 4.039 4.120 -0.091 0.000 0.245 154 V C 1.230 177.235 176.094 -0.148 0.000 1.046 154 V CA 1.531 63.756 62.300 -0.125 0.000 1.065 154 V CB 0.100 31.854 31.823 -0.116 0.000 0.703 154 V HN -0.927 7.149 8.190 -0.167 0.014 0.464 155 K N 0.509 120.758 120.400 -0.253 0.000 2.026 155 K HA -0.177 3.983 4.320 -0.266 0.000 0.208 155 K C 0.537 177.076 176.600 -0.102 0.000 1.048 155 K CA 2.026 58.112 56.287 -0.334 0.000 0.929 155 K CB 0.490 32.407 32.500 -0.971 0.000 0.713 155 K HN -0.121 7.952 8.250 -0.295 0.000 0.439 156 C N -5.905 113.360 119.300 -0.058 0.000 3.096 156 C HA 0.487 4.970 4.460 0.038 0.000 0.329 156 C C -2.404 172.593 174.990 0.012 0.000 0.912 156 C CA -3.154 55.890 59.018 0.043 0.000 1.168 156 C CB -0.322 27.522 27.740 0.173 0.000 1.627 156 C HN 0.038 8.191 8.230 -0.128 0.000 0.622 157 P HA -0.257 4.132 4.420 -0.051 0.000 0.218 157 P C 0.948 178.263 177.300 0.025 0.000 1.148 157 P CA 2.081 65.169 63.100 -0.021 0.000 0.822 157 P CB 0.549 32.232 31.700 -0.029 0.000 0.784 158 Q N -1.377 118.446 119.800 0.038 0.000 2.014 158 Q HA -0.299 4.072 4.340 0.052 0.000 0.207 158 Q C 2.588 178.640 176.000 0.087 0.000 0.993 158 Q CA 3.419 59.256 55.803 0.057 0.000 0.850 158 Q CB -1.455 27.314 28.738 0.052 0.000 0.916 158 Q HN 0.424 8.690 8.270 0.030 0.022 0.417 159 V N -0.738 119.231 119.914 0.092 0.000 2.407 159 V HA -0.352 3.834 4.120 0.111 0.000 0.248 159 V C 2.434 178.637 176.094 0.181 0.000 1.055 159 V CA 3.475 65.843 62.300 0.114 0.000 1.049 159 V CB -0.828 31.047 31.823 0.087 0.000 0.662 159 V HN -0.549 7.690 8.190 0.081 0.000 0.455 160 V N 0.368 120.381 119.914 0.164 0.000 2.295 160 V HA -0.465 3.890 4.120 0.392 0.000 0.246 160 V C 2.067 178.400 176.094 0.399 0.000 1.049 160 V CA 4.212 66.673 62.300 0.268 0.000 1.024 160 V CB -0.695 31.153 31.823 0.042 0.000 0.648 160 V HN -0.652 7.503 8.190 0.099 0.095 0.447 161 I N -1.727 118.972 120.570 0.214 0.000 2.286 161 I HA -0.585 3.667 4.170 0.136 0.000 0.248 161 I C 2.009 178.272 176.117 0.244 0.000 1.115 161 I CA 4.139 65.545 61.300 0.177 0.000 1.392 161 I CB -0.579 37.471 38.000 0.082 0.000 1.065 161 I HN 0.370 8.662 8.210 0.137 0.000 0.418 162 S N 0.122 115.955 115.700 0.222 0.000 2.368 162 S HA -0.332 4.225 4.470 0.145 0.000 0.225 162 S C 1.648 176.397 174.600 0.249 0.000 1.030 162 S CA 3.547 61.862 58.200 0.193 0.000 0.999 162 S CB -0.167 63.125 63.200 0.153 0.000 0.844 162 S HN -0.320 8.096 8.310 0.197 0.012 0.459 163 F N 3.341 123.390 119.950 0.165 0.000 2.065 163 F HA -0.443 4.098 4.527 0.023 0.000 0.298 163 F C 1.257 177.080 175.800 0.038 0.000 1.112 163 F CA 3.161 61.214 58.000 0.088 0.000 1.212 163 F CB -0.208 38.858 39.000 0.110 0.000 0.975 163 F HN -0.431 8.160 8.300 0.484 0.000 0.476 164 Y N -2.813 117.464 120.300 -0.039 0.000 2.242 164 Y HA -0.338 3.993 4.550 -0.364 0.000 0.291 164 Y C 1.912 177.718 175.900 -0.157 0.000 1.137 164 Y CA 2.665 60.663 58.100 -0.169 0.000 1.181 164 Y CB -0.432 38.017 38.460 -0.018 0.000 0.989 164 Y HN -0.733 7.989 8.280 0.736 0.000 0.527 165 E N -0.105 120.156 120.200 0.100 0.000 2.086 165 E HA -0.403 3.969 4.350 0.036 0.000 0.200 165 E C 2.442 179.002 176.600 -0.067 0.000 1.012 165 E CA 3.039 59.458 56.400 0.031 0.000 0.812 165 E CB -0.041 29.700 29.700 0.068 0.000 0.743 165 E HN -0.345 8.037 8.360 0.189 0.092 0.453 166 E N -2.492 117.651 120.200 -0.095 0.000 2.046 166 E HA -0.162 4.122 4.350 -0.109 0.000 0.190 166 E C 2.229 178.687 176.600 -0.237 0.000 0.982 166 E CA 1.811 58.126 56.400 -0.141 0.000 0.800 166 E CB 0.202 29.839 29.700 -0.106 0.000 0.756 166 E HN -0.646 7.673 8.360 -0.064 0.002 0.449 167 R N -0.736 119.547 120.500 -0.362 0.000 4.464 167 R HA 0.030 4.162 4.340 -0.346 0.000 0.229 167 R C -0.740 175.366 176.300 -0.324 0.000 1.916 167 R CA -1.443 54.404 56.100 -0.421 0.000 1.601 167 R CB -2.164 27.702 30.300 -0.724 0.000 1.315 167 R HN -0.363 7.603 8.270 -0.423 0.050 0.725 168 L N -0.711 120.331 121.223 -0.301 0.000 2.362 168 L HA 0.250 4.435 4.340 -0.259 0.000 0.271 168 L C -0.958 175.603 176.870 -0.516 0.000 1.002 168 L CA -0.549 54.082 54.840 -0.349 0.000 0.818 168 L CB 2.307 44.155 42.059 -0.351 0.000 1.298 168 L HN -0.447 7.499 8.230 -0.296 0.107 0.420 169 T N 3.492 117.738 114.554 -0.514 0.000 3.032 169 T HA 0.193 4.062 4.350 -0.800 0.000 0.312 169 T C -0.715 173.776 174.700 -0.348 0.000 1.078 169 T CA -0.499 61.279 62.100 -0.537 0.000 1.028 169 T CB 1.226 69.932 68.868 -0.269 0.000 1.091 169 T HN -0.031 7.990 8.240 -0.365 0.000 0.457 170 W N 5.048 126.362 121.300 0.024 0.000 2.253 170 W HA 0.018 4.723 4.660 0.076 0.000 0.322 170 W C -0.071 176.496 176.519 0.079 0.000 1.342 170 W CA -0.678 56.701 57.345 0.057 0.000 1.218 170 W CB 0.423 29.907 29.460 0.040 0.000 1.205 170 W HN -0.039 7.702 8.180 -0.731 0.000 0.551 171 H N 4.415 123.655 119.070 0.283 0.000 2.603 171 H HA 0.056 4.688 4.556 0.125 0.000 0.370 171 H C 0.409 175.843 175.328 0.177 0.000 1.225 171 H CA -0.154 55.997 56.048 0.171 0.000 1.410 171 H CB 1.875 31.717 29.762 0.133 0.000 1.495 171 H HN -0.007 8.583 8.280 0.516 0.000 0.602 172 S N 1.382 117.203 115.700 0.202 0.000 2.626 172 S HA -0.206 4.366 4.470 0.170 0.000 0.303 172 S C -0.655 174.163 174.600 0.363 0.000 1.256 172 S CA 0.479 58.833 58.200 0.256 0.000 1.069 172 S CB 0.239 63.532 63.200 0.155 0.000 0.807 172 S HN -0.027 7.956 8.310 -0.544 0.000 0.500 173 Y N 9.642 130.020 120.300 0.129 0.000 2.650 173 Y HA -0.138 4.459 4.550 0.080 0.000 0.331 173 Y C -1.185 174.754 175.900 0.066 0.000 1.165 173 Y CA -2.229 55.919 58.100 0.080 0.000 1.473 173 Y CB 0.163 38.647 38.460 0.040 0.000 1.224 173 Y HN 0.178 8.658 8.280 0.335 0.000 0.533 174 P HA -0.049 4.284 4.420 -0.145 0.000 0.206 174 P C -0.471 176.537 177.300 -0.487 0.000 1.212 174 P CA -0.097 62.825 63.100 -0.296 0.000 0.919 174 P CB 0.606 32.181 31.700 -0.210 0.000 0.755 175 S N -1.777 113.530 115.700 -0.656 0.000 3.614 175 S HA -0.259 3.981 4.470 -0.384 0.000 0.360 175 S C -0.722 173.736 174.600 -0.236 0.000 1.023 175 S CA 0.220 58.118 58.200 -0.504 0.000 1.114 175 S CB -0.556 62.244 63.200 -0.667 0.000 0.907 175 S HN -0.158 7.775 8.310 -0.628 0.000 0.470 176 D N 0.000 120.296 120.400 -0.173 0.000 6.856 176 D HA 0.000 4.585 4.640 -0.091 0.000 0.175 176 D CA 0.000 53.940 54.000 -0.101 0.000 0.868 176 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 176 D HN 0.000 8.252 8.370 -0.189 0.005 0.683