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 2kn7_1_D DATA FIRST_RESID 110 DATA SEQUENCE EKYNPGPQDF LLKMPGVNAK NCRSLMHHVK NIAELAALSQ DELTSILGNA DATA SEQUENCE ANAKQLYDFI HTSFAEV 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 110 E HA 0.000 4.194 4.350 -0.259 0.000 0.291 110 E C 0.000 176.592 176.600 -0.014 0.000 1.382 110 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 110 E CB 0.000 29.823 29.700 0.206 0.000 0.812 111 K N 0.181 120.467 120.400 -0.188 0.000 1.974 111 K HA -0.112 4.214 4.320 0.010 0.000 0.211 111 K C -0.778 175.853 176.600 0.050 0.000 1.039 111 K CA 0.720 56.965 56.287 -0.071 0.000 0.947 111 K CB 0.013 32.449 32.500 -0.106 0.000 0.735 111 K HN -0.038 8.033 8.250 -0.299 0.000 0.441 112 Y N -1.770 118.533 120.300 0.006 0.000 3.016 112 Y HA -0.198 4.357 4.550 0.009 0.000 0.152 112 Y C -2.051 173.855 175.900 0.010 0.000 1.832 112 Y CA -0.537 57.570 58.100 0.012 0.000 0.998 112 Y CB -2.496 35.978 38.460 0.024 0.000 1.507 112 Y HN -0.173 7.861 8.280 -0.409 0.000 0.378 113 N N 0.336 119.082 118.700 0.077 0.000 2.395 113 N HA -0.055 4.714 4.740 0.049 0.000 0.246 113 N C -0.990 174.560 175.510 0.068 0.000 1.246 113 N CA -0.359 52.721 53.050 0.050 0.000 0.879 113 N CB 0.589 39.079 38.487 0.004 0.000 1.098 113 N HN -0.256 8.133 8.380 0.015 0.000 0.444 114 P HA -0.037 4.428 4.420 0.075 0.000 0.251 114 P C -0.845 176.492 177.300 0.062 0.000 1.251 114 P CA 0.404 63.542 63.100 0.062 0.000 0.763 114 P CB 0.323 32.053 31.700 0.050 0.000 1.067 115 G N -0.408 108.408 108.800 0.026 0.000 2.670 115 G HA2 0.097 4.049 3.960 -0.012 0.000 0.219 115 G HA3 0.097 4.007 3.960 -0.083 0.000 0.219 115 G C -0.506 174.360 174.900 -0.057 0.000 1.342 115 G CA 0.512 45.591 45.100 -0.035 0.000 0.902 115 G HN -0.262 7.903 8.290 0.022 0.138 0.553 116 P HA -0.121 4.217 4.420 -0.136 0.000 0.219 116 P C 1.076 178.445 177.300 0.115 0.000 1.150 116 P CA 2.127 65.205 63.100 -0.036 0.000 0.814 116 P CB -0.364 31.313 31.700 -0.039 0.000 0.787 117 Q N -1.298 118.573 119.800 0.118 0.000 2.046 117 Q HA -0.354 4.075 4.340 0.148 0.000 0.200 117 Q C 1.873 177.951 176.000 0.129 0.000 0.975 117 Q CA 3.794 59.682 55.803 0.141 0.000 0.836 117 Q CB -0.462 28.375 28.738 0.164 0.000 0.896 117 Q HN -0.540 7.762 8.270 0.091 0.022 0.428 118 D N -0.915 119.569 120.400 0.139 0.000 2.178 118 D HA -0.222 4.467 4.640 0.082 0.000 0.202 118 D C 1.972 178.377 176.300 0.174 0.000 0.974 118 D CA 2.735 56.814 54.000 0.130 0.000 0.841 118 D CB -0.290 40.588 40.800 0.129 0.000 0.953 118 D HN -0.197 8.252 8.370 0.132 0.000 0.478 119 F N -1.362 118.590 119.950 0.004 0.000 2.161 119 F HA -0.408 4.108 4.527 -0.019 0.000 0.300 119 F C 2.031 177.810 175.800 -0.033 0.000 1.089 119 F CA 3.129 61.124 58.000 -0.008 0.000 1.282 119 F CB 0.004 39.014 39.000 0.016 0.000 1.010 119 F HN -0.541 7.875 8.300 0.376 0.110 0.485 120 L N -2.143 119.165 121.223 0.142 0.000 2.027 120 L HA -0.323 4.040 4.340 0.038 0.000 0.206 120 L C 1.640 178.492 176.870 -0.030 0.000 1.074 120 L CA 2.925 57.795 54.840 0.049 0.000 0.745 120 L CB -0.418 41.684 42.059 0.071 0.000 0.898 120 L HN -0.858 7.372 8.230 0.192 0.114 0.433 121 L N -7.346 113.866 121.223 -0.017 0.000 2.622 121 L HA -0.140 4.169 4.340 -0.050 0.000 0.233 121 L C 0.628 177.439 176.870 -0.098 0.000 1.156 121 L CA 0.821 55.633 54.840 -0.046 0.000 0.866 121 L CB -0.909 41.138 42.059 -0.020 0.000 0.980 121 L HN -0.837 7.334 8.230 0.024 0.074 0.448 122 K N -2.960 117.347 120.400 -0.155 0.000 2.458 122 K HA -0.051 4.162 4.320 -0.177 0.000 0.194 122 K C -0.371 175.993 176.600 -0.392 0.000 1.024 122 K CA -0.910 55.230 56.287 -0.245 0.000 1.108 122 K CB -0.119 32.196 32.500 -0.309 0.000 0.846 122 K HN -0.706 7.258 8.250 -0.136 0.205 0.518 123 M N 0.218 119.604 119.600 -0.356 0.000 2.359 123 M HA 0.362 4.354 4.480 -0.814 0.000 0.322 123 M C -1.320 174.826 176.300 -0.257 0.000 1.166 123 M CA -2.692 52.337 55.300 -0.452 0.000 1.067 123 M CB -0.804 31.611 32.600 -0.309 0.000 1.523 123 M HN -0.710 7.339 8.290 -0.241 0.096 0.467 124 P HA 0.010 4.386 4.420 -0.075 0.000 0.245 124 P C -1.077 176.201 177.300 -0.037 0.000 1.212 124 P CA 0.351 63.406 63.100 -0.074 0.000 0.774 124 P CB 0.351 32.051 31.700 0.001 0.000 0.999 125 G N -1.246 107.530 108.800 -0.041 0.000 4.951 125 G HA2 0.180 4.134 3.960 -0.010 0.000 0.282 125 G HA3 0.180 4.348 3.960 0.011 -0.202 0.282 125 G C -1.685 173.203 174.900 -0.020 0.000 1.301 125 G CA -0.540 44.552 45.100 -0.012 0.000 0.975 125 G HN -0.133 8.036 8.290 -0.074 0.077 0.589 126 V N -0.373 119.519 119.914 -0.037 0.000 3.147 126 V HA 0.302 4.480 4.120 -0.020 -0.070 0.306 126 V C -2.929 173.145 176.094 -0.033 0.000 1.209 126 V CA -2.148 60.132 62.300 -0.033 0.000 1.023 126 V CB 3.238 35.033 31.823 -0.046 0.000 1.059 126 V HN -0.593 7.570 8.190 -0.045 0.000 0.435 127 N N 2.117 120.802 118.700 -0.026 0.000 3.039 127 N HA 0.248 4.971 4.740 -0.028 0.000 0.257 127 N C -1.031 174.463 175.510 -0.026 0.000 1.497 127 N CA -0.915 52.119 53.050 -0.026 0.000 0.861 127 N CB 2.116 40.589 38.487 -0.024 0.000 1.479 127 N HN 0.243 8.870 8.380 -0.022 -0.261 0.547 128 A N -0.658 122.145 122.820 -0.028 0.000 2.066 128 A HA -0.152 4.147 4.320 -0.035 0.000 0.218 128 A C 1.338 178.897 177.584 -0.040 0.000 1.157 128 A CA 2.793 54.810 52.037 -0.034 0.000 0.670 128 A CB -0.333 18.646 19.000 -0.035 0.000 0.804 128 A HN 0.453 8.587 8.150 -0.027 0.000 0.453 129 K N -3.105 117.274 120.400 -0.035 0.000 2.025 129 K HA -0.280 4.014 4.320 -0.044 0.000 0.207 129 K C 0.694 177.271 176.600 -0.038 0.000 1.049 129 K CA 2.533 58.797 56.287 -0.038 0.000 0.933 129 K CB -0.605 31.876 32.500 -0.032 0.000 0.714 129 K HN 0.094 8.294 8.250 -0.030 0.033 0.438 130 N N -3.713 114.969 118.700 -0.029 0.000 2.412 130 N HA -0.094 4.629 4.740 -0.029 0.000 0.184 130 N C 1.069 176.572 175.510 -0.010 0.000 1.101 130 N CA 0.284 53.321 53.050 -0.022 0.000 0.881 130 N CB -1.787 36.689 38.487 -0.018 0.000 0.969 130 N HN -0.412 7.952 8.380 -0.026 0.000 0.459 131 C N 1.555 120.846 119.300 -0.016 0.000 2.446 131 C HA -0.345 4.124 4.460 0.015 0.000 0.277 131 C C 0.877 175.869 174.990 0.003 0.000 1.275 131 C CA 3.862 62.877 59.018 -0.005 0.000 1.727 131 C CB -0.186 27.540 27.740 -0.023 0.000 2.010 131 C HN -0.417 7.621 8.230 -0.026 0.177 0.486 132 R N -1.281 119.199 120.500 -0.035 0.000 2.120 132 R HA -0.233 4.097 4.340 -0.018 0.000 0.234 132 R C 2.216 178.524 176.300 0.012 0.000 1.123 132 R CA 2.462 58.539 56.100 -0.038 0.000 0.975 132 R CB -1.202 29.027 30.300 -0.118 0.000 0.866 132 R HN -0.574 7.665 8.270 -0.052 0.000 0.446 133 S N -0.438 115.260 115.700 -0.003 0.000 2.371 133 S HA -0.229 4.244 4.470 0.005 0.000 0.224 133 S C 1.375 176.045 174.600 0.117 0.000 1.029 133 S CA 3.461 61.677 58.200 0.026 0.000 0.978 133 S CB 0.107 63.298 63.200 -0.015 0.000 0.833 133 S HN -0.463 7.721 8.310 -0.020 0.115 0.466 134 L N 2.159 123.439 121.223 0.095 0.000 1.970 134 L HA -0.338 4.078 4.340 0.127 0.000 0.212 134 L C 1.673 178.650 176.870 0.178 0.000 1.071 134 L CA 3.174 58.089 54.840 0.125 0.000 0.751 134 L CB -0.105 42.007 42.059 0.089 0.000 0.889 134 L HN -0.003 8.261 8.230 0.057 0.000 0.432 135 M N -6.347 113.360 119.600 0.178 0.000 2.279 135 M HA -0.396 4.179 4.480 0.159 0.000 0.264 135 M C 1.280 177.697 176.300 0.195 0.000 1.062 135 M CA 3.451 58.867 55.300 0.194 0.000 1.099 135 M CB -0.475 32.263 32.600 0.231 0.000 1.394 135 M HN -0.493 7.887 8.290 0.150 0.000 0.426 136 H N -4.750 114.395 119.070 0.124 0.000 2.535 136 H HA -0.074 4.549 4.556 0.111 0.000 0.273 136 H C 1.017 176.424 175.328 0.131 0.000 0.983 136 H CA 1.599 57.718 56.048 0.118 0.000 1.238 136 H CB 1.042 30.865 29.762 0.101 0.000 1.412 136 H HN -0.712 7.664 8.280 0.377 0.130 0.562 137 H N -1.826 117.330 119.070 0.143 0.000 2.648 137 H HA 0.069 4.677 4.556 0.086 0.000 0.265 137 H C -0.312 175.057 175.328 0.068 0.000 0.961 137 H CA 0.544 56.647 56.048 0.092 0.000 1.185 137 H CB 1.634 31.445 29.762 0.080 0.000 1.449 137 H HN -0.432 7.861 8.280 0.317 0.177 0.523 138 V N -4.669 115.319 119.914 0.123 0.000 2.914 138 V HA 0.380 4.512 4.120 0.020 0.000 0.314 138 V C -0.220 175.898 176.094 0.039 0.000 1.084 138 V CA -3.072 59.269 62.300 0.069 0.000 0.963 138 V CB 3.147 35.039 31.823 0.115 0.000 1.025 138 V HN -0.602 7.585 8.190 0.165 0.102 0.432 139 K N 1.249 121.659 120.400 0.015 0.000 2.025 139 K HA -0.228 4.083 4.320 -0.014 0.000 0.207 139 K C -0.672 175.937 176.600 0.014 0.000 1.049 139 K CA 1.888 58.175 56.287 0.001 0.000 0.933 139 K CB 0.067 32.562 32.500 -0.009 0.000 0.714 139 K HN 0.361 8.618 8.250 0.012 0.000 0.438 140 N N -6.406 112.313 118.700 0.032 0.000 3.712 140 N HA -0.032 4.738 4.740 0.051 0.000 0.340 140 N C -0.463 175.084 175.510 0.062 0.000 1.161 140 N CA -0.604 52.469 53.050 0.038 0.000 0.639 140 N CB 0.138 38.629 38.487 0.006 0.000 3.552 140 N HN -0.652 7.751 8.380 0.037 0.000 0.452 141 I N -0.360 120.242 120.570 0.053 0.000 2.353 141 I HA -0.202 4.046 4.170 0.131 0.000 0.248 141 I C 1.438 177.605 176.117 0.084 0.000 1.119 141 I CA 1.847 63.202 61.300 0.091 0.000 1.417 141 I CB -1.305 36.743 38.000 0.080 0.000 1.078 141 I HN 0.047 8.270 8.210 0.021 0.000 0.421 142 A N 0.112 122.965 122.820 0.055 0.000 1.873 142 A HA -0.375 3.977 4.320 0.053 0.000 0.218 142 A C 2.221 179.840 177.584 0.059 0.000 1.193 142 A CA 3.768 55.835 52.037 0.049 0.000 0.629 142 A CB -0.879 18.138 19.000 0.029 0.000 0.826 142 A HN -0.468 7.921 8.150 0.039 -0.216 0.447 143 E N -2.722 117.512 120.200 0.057 0.000 2.152 143 E HA -0.239 4.148 4.350 0.061 0.000 0.192 143 E C 2.224 178.884 176.600 0.100 0.000 0.983 143 E CA 1.809 58.249 56.400 0.066 0.000 0.818 143 E CB -0.420 29.308 29.700 0.046 0.000 0.758 143 E HN -0.116 8.273 8.360 0.048 0.000 0.467 144 L N 0.104 121.392 121.223 0.107 0.000 2.013 144 L HA -0.334 4.088 4.340 0.136 0.000 0.212 144 L C 1.945 178.895 176.870 0.132 0.000 1.073 144 L CA 3.302 58.218 54.840 0.128 0.000 0.753 144 L CB -0.379 41.761 42.059 0.135 0.000 0.890 144 L HN -0.436 7.757 8.230 0.095 0.095 0.432 145 A N -3.353 119.537 122.820 0.117 0.000 2.169 145 A HA -0.078 4.307 4.320 0.107 0.000 0.212 145 A C 0.425 178.072 177.584 0.105 0.000 1.153 145 A CA 1.199 53.297 52.037 0.102 0.000 0.756 145 A CB -0.086 18.961 19.000 0.080 0.000 0.813 145 A HN -0.248 7.967 8.150 0.109 0.000 0.471 146 A N -2.229 120.655 122.820 0.107 0.000 2.169 146 A HA 0.052 4.429 4.320 0.095 0.000 0.212 146 A C 0.089 177.757 177.584 0.139 0.000 1.153 146 A CA 0.567 52.666 52.037 0.105 0.000 0.756 146 A CB 0.117 19.163 19.000 0.078 0.000 0.813 146 A HN -0.634 7.386 8.150 0.103 0.192 0.471 147 L N -1.298 120.027 121.223 0.170 0.000 2.439 147 L HA -0.113 4.324 4.340 0.161 0.000 0.269 147 L C -0.705 176.305 176.870 0.234 0.000 1.179 147 L CA 0.056 55.008 54.840 0.186 0.000 0.828 147 L CB 0.851 43.022 42.059 0.186 0.000 1.106 147 L HN -0.933 7.339 8.230 0.163 0.056 0.467 148 S N -0.094 115.671 115.700 0.108 0.000 2.638 148 S HA 0.207 4.694 4.470 0.028 0.000 0.298 148 S C 0.434 174.842 174.600 -0.319 0.000 1.111 148 S CA -1.129 57.027 58.200 -0.075 0.000 1.027 148 S CB 2.420 65.578 63.200 -0.070 0.000 1.064 148 S HN -0.082 8.277 8.310 0.081 0.000 0.525 149 Q N 2.810 122.070 119.800 -0.900 0.000 2.112 149 Q HA -0.385 3.691 4.340 -0.441 0.000 0.206 149 Q C 1.944 177.785 176.000 -0.264 0.000 0.987 149 Q CA 4.587 60.010 55.803 -0.633 0.000 0.858 149 Q CB -0.250 28.050 28.738 -0.730 0.000 0.905 149 Q HN 0.552 7.965 8.270 -1.427 0.000 0.420 150 D N -3.315 116.951 120.400 -0.223 0.000 2.144 150 D HA -0.240 4.334 4.640 -0.110 0.000 0.200 150 D C 2.318 178.565 176.300 -0.088 0.000 0.978 150 D CA 3.399 57.325 54.000 -0.123 0.000 0.833 150 D CB -0.142 40.601 40.800 -0.095 0.000 0.961 150 D HN 0.268 8.464 8.370 -0.275 0.009 0.470 151 E N -0.017 120.136 120.200 -0.078 0.000 2.072 151 E HA -0.252 4.068 4.350 -0.051 0.000 0.190 151 E C 2.346 178.898 176.600 -0.081 0.000 0.982 151 E CA 2.091 58.460 56.400 -0.051 0.000 0.803 151 E CB -0.246 29.465 29.700 0.018 0.000 0.755 151 E HN -0.729 7.451 8.360 -0.099 0.121 0.453 152 L N -1.228 119.963 121.223 -0.054 0.000 2.042 152 L HA -0.250 4.072 4.340 -0.030 0.000 0.210 152 L C 2.385 179.222 176.870 -0.054 0.000 1.076 152 L CA 3.203 58.023 54.840 -0.033 0.000 0.749 152 L CB -1.301 40.770 42.059 0.020 0.000 0.893 152 L HN 0.524 8.717 8.230 -0.061 0.000 0.432 153 T N -3.354 111.165 114.554 -0.060 0.000 2.833 153 T HA -0.317 4.008 4.350 -0.042 0.000 0.269 153 T C 1.752 176.413 174.700 -0.066 0.000 1.054 153 T CA 4.009 66.077 62.100 -0.054 0.000 1.135 153 T CB -0.987 67.850 68.868 -0.051 0.000 0.869 153 T HN -0.477 7.716 8.240 -0.068 0.006 0.466 154 S N 2.148 117.796 115.700 -0.087 0.000 2.428 154 S HA -0.171 4.256 4.470 -0.073 0.000 0.230 154 S C 1.126 175.641 174.600 -0.142 0.000 1.014 154 S CA 2.743 60.881 58.200 -0.102 0.000 0.957 154 S CB -0.253 62.882 63.200 -0.107 0.000 0.784 154 S HN -0.756 7.380 8.310 -0.089 0.121 0.499 155 I N -0.518 119.945 120.570 -0.179 0.000 2.499 155 I HA -0.202 3.843 4.170 -0.207 0.000 0.243 155 I C 1.135 177.198 176.117 -0.089 0.000 1.085 155 I CA 2.504 63.692 61.300 -0.187 0.000 1.422 155 I CB 0.819 38.676 38.000 -0.238 0.000 1.165 155 I HN -0.632 7.344 8.210 -0.160 0.138 0.440 156 L N -4.478 116.707 121.223 -0.063 0.000 2.093 156 L HA -0.267 4.055 4.340 -0.030 0.000 0.208 156 L C 0.978 177.826 176.870 -0.037 0.000 1.085 156 L CA 1.457 56.275 54.840 -0.036 0.000 0.755 156 L CB 0.160 42.207 42.059 -0.020 0.000 0.904 156 L HN 0.326 8.405 8.230 -0.068 0.110 0.435 157 G N -3.147 105.628 108.800 -0.042 0.000 2.136 157 G HA2 -0.298 3.743 3.960 -0.039 0.000 0.242 157 G HA3 -0.298 3.641 3.960 -0.035 0.000 0.242 157 G C -1.408 173.476 174.900 -0.028 0.000 0.989 157 G CA 0.018 45.097 45.100 -0.036 0.000 0.682 157 G HN -0.380 7.777 8.290 -0.050 0.103 0.522 158 N N -1.177 117.508 118.700 -0.025 0.000 2.455 158 N HA 0.098 4.827 4.740 -0.019 0.000 0.285 158 N C -0.996 174.505 175.510 -0.015 0.000 1.080 158 N CA -0.476 52.563 53.050 -0.018 0.000 0.932 158 N CB 1.935 40.413 38.487 -0.015 0.000 1.610 158 N HN -0.657 7.669 8.380 -0.027 0.037 0.493 159 A N 6.125 128.936 122.820 -0.015 0.000 1.933 159 A HA -0.283 4.026 4.320 -0.019 0.000 0.218 159 A C 1.374 178.957 177.584 -0.003 0.000 1.175 159 A CA 3.164 55.193 52.037 -0.013 0.000 0.628 159 A CB -0.388 18.603 19.000 -0.015 0.000 0.814 159 A HN 0.658 8.798 8.150 -0.016 0.000 0.444 160 A N -1.093 121.727 122.820 -0.001 0.000 1.858 160 A HA -0.371 3.954 4.320 0.009 0.000 0.216 160 A C 2.155 179.747 177.584 0.013 0.000 1.190 160 A CA 3.105 55.145 52.037 0.006 0.000 0.617 160 A CB -0.778 18.222 19.000 0.002 0.000 0.827 160 A HN 0.292 8.498 8.150 -0.005 -0.059 0.443 161 N N -1.639 117.066 118.700 0.007 0.000 2.149 161 N HA -0.374 4.373 4.740 0.011 0.000 0.188 161 N C 2.071 177.598 175.510 0.028 0.000 1.019 161 N CA 3.795 56.852 53.050 0.011 0.000 0.857 161 N CB 0.191 38.678 38.487 0.000 0.000 0.997 161 N HN 0.215 9.053 8.380 0.001 -0.457 0.426 162 A N 0.767 123.601 122.820 0.023 0.000 1.858 162 A HA -0.373 3.975 4.320 0.048 0.000 0.216 162 A C 1.546 179.180 177.584 0.083 0.000 1.190 162 A CA 3.528 55.587 52.037 0.038 0.000 0.617 162 A CB -0.648 18.352 19.000 -0.000 0.000 0.827 162 A HN 0.236 8.304 8.150 0.009 0.088 0.443 163 K N -1.408 119.029 120.400 0.062 0.000 2.057 163 K HA -0.327 4.070 4.320 0.127 0.000 0.207 163 K C 2.588 179.257 176.600 0.116 0.000 1.049 163 K CA 3.014 59.357 56.287 0.092 0.000 0.931 163 K CB -0.101 32.428 32.500 0.049 0.000 0.714 163 K HN 0.061 8.225 8.250 0.034 0.107 0.440 164 Q N -1.345 118.503 119.800 0.080 0.000 2.079 164 Q HA -0.295 4.091 4.340 0.078 0.000 0.200 164 Q C 2.558 178.619 176.000 0.101 0.000 0.974 164 Q CA 3.245 59.094 55.803 0.076 0.000 0.840 164 Q CB -0.041 28.722 28.738 0.043 0.000 0.898 164 Q HN 0.102 8.407 8.270 0.059 0.000 0.430 165 L N 1.003 122.286 121.223 0.099 0.000 2.005 165 L HA -0.283 4.098 4.340 0.068 0.000 0.207 165 L C 1.267 178.241 176.870 0.172 0.000 1.072 165 L CA 2.604 57.508 54.840 0.106 0.000 0.744 165 L CB -0.386 41.723 42.059 0.084 0.000 0.895 165 L HN 0.248 8.421 8.230 0.086 0.108 0.433 166 Y N -0.498 119.846 120.300 0.073 0.000 2.274 166 Y HA -0.464 4.147 4.550 0.103 0.000 0.290 166 Y C 1.403 177.366 175.900 0.105 0.000 1.145 166 Y CA 3.418 61.571 58.100 0.087 0.000 1.203 166 Y CB -0.156 38.338 38.460 0.057 0.000 0.984 166 Y HN 0.491 8.828 8.280 0.274 0.106 0.533 167 D N -0.167 120.296 120.400 0.106 0.000 2.092 167 D HA -0.374 4.254 4.640 -0.020 0.000 0.193 167 D C 2.407 178.699 176.300 -0.015 0.000 0.994 167 D CA 3.533 57.549 54.000 0.027 0.000 0.828 167 D CB -0.298 40.545 40.800 0.071 0.000 0.963 167 D HN -0.133 8.140 8.370 0.183 0.207 0.450 168 F N 1.519 121.420 119.950 -0.081 0.000 2.126 168 F HA -0.268 4.200 4.527 -0.097 0.000 0.299 168 F C 2.462 178.174 175.800 -0.147 0.000 1.096 168 F CA 3.372 61.312 58.000 -0.099 0.000 1.255 168 F CB 0.287 39.243 39.000 -0.074 0.000 0.997 168 F HN -0.707 7.729 8.300 0.225 0.000 0.479 169 I N -3.528 117.081 120.570 0.065 0.000 2.264 169 I HA -0.463 3.723 4.170 0.026 0.000 0.248 169 I C 0.488 176.442 176.117 -0.272 0.000 1.111 169 I CA 2.986 64.245 61.300 -0.069 0.000 1.382 169 I CB 0.119 38.082 38.000 -0.061 0.000 1.060 169 I HN -0.651 7.633 8.210 0.123 0.000 0.418 170 H N -1.709 117.079 119.070 -0.470 0.000 2.577 170 H HA 0.149 4.469 4.556 -0.394 0.000 0.306 170 H C -0.837 174.275 175.328 -0.359 0.000 1.109 170 H CA -0.636 55.133 56.048 -0.465 0.000 1.063 170 H CB 0.230 29.593 29.762 -0.665 0.000 1.535 170 H HN -0.333 7.554 8.280 -0.312 0.206 0.532 171 T N 2.935 117.301 114.554 -0.313 0.000 2.743 171 T HA 0.217 4.439 4.350 -0.213 0.000 0.292 171 T C -0.558 173.862 174.700 -0.466 0.000 0.972 171 T CA -0.121 61.769 62.100 -0.349 0.000 0.967 171 T CB 0.594 69.178 68.868 -0.474 0.000 0.926 171 T HN -0.611 7.235 8.240 -0.396 0.156 0.459 172 S N 7.674 123.181 115.700 -0.322 0.000 2.549 172 S HA -0.117 4.065 4.470 -0.480 0.000 0.286 172 S C 0.783 175.191 174.600 -0.320 0.000 1.314 172 S CA 0.627 58.626 58.200 -0.335 0.000 1.062 172 S CB 0.473 63.589 63.200 -0.139 0.000 0.865 172 S HN 0.210 8.399 8.310 -0.202 0.000 0.498 173 F N 1.671 121.555 119.950 -0.110 0.000 2.120 173 F HA -0.348 4.099 4.527 -0.133 0.000 0.300 173 F C 0.856 176.611 175.800 -0.076 0.000 1.095 173 F CA 1.820 59.760 58.000 -0.100 0.000 1.249 173 F CB -0.034 38.922 39.000 -0.072 0.000 0.995 173 F HN -0.092 7.858 8.300 -0.583 0.000 0.480 174 A N -1.481 121.412 122.820 0.122 0.000 2.342 174 A HA 0.087 4.435 4.320 0.047 0.000 0.323 174 A C -0.968 176.625 177.584 0.015 0.000 1.125 174 A CA -0.499 51.572 52.037 0.058 0.000 0.785 174 A CB 0.846 19.882 19.000 0.061 0.000 1.221 174 A HN -0.636 7.589 8.150 0.137 0.007 0.463 175 E N 2.056 122.257 120.200 0.002 0.000 2.442 175 E HA -0.339 4.007 4.350 -0.007 0.000 0.177 175 E C -1.101 175.485 176.600 -0.024 0.000 1.505 175 E CA -0.092 56.303 56.400 -0.007 0.000 0.662 175 E CB -0.798 28.902 29.700 -0.000 0.000 1.117 175 E HN 0.323 8.687 8.360 0.006 0.000 0.375 176 V N 0.000 119.892 119.914 -0.037 0.000 2.409 176 V HA 0.000 4.075 4.120 -0.075 0.000 0.244 176 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 176 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 176 V HN 0.000 8.171 8.190 -0.031 0.000 0.556