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 2kfk_1_B DATA FIRST_RESID 101 DATA SEQUENCE PLGSILFRIS YNSEIFTLLV EKVWNFDDLI MAINSKISNT HISPITKIKY DATA SEQUENCE QDEDGDFVVL GSDEDWNVAK EMLAENNEKF LNIRLY 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 101 P HA 0.000 4.428 4.420 0.013 0.000 0.216 101 P C 0.000 177.303 177.300 0.005 0.000 1.155 101 P CA 0.000 63.102 63.100 0.004 0.000 0.800 101 P CB 0.000 31.704 31.700 0.006 0.000 0.726 102 L N 0.833 122.059 121.223 0.005 0.000 2.464 102 L HA 0.167 4.516 4.340 0.015 0.000 0.224 102 L C 1.096 177.969 176.870 0.006 0.000 1.219 102 L CA -0.474 54.374 54.840 0.012 0.000 0.831 102 L CB 0.043 42.116 42.059 0.023 0.000 1.284 102 L HN -0.021 8.212 8.230 0.005 0.000 0.522 103 G N 0.251 109.060 108.800 0.015 0.000 2.909 103 G HA2 -0.064 3.900 3.960 0.007 0.000 0.269 103 G HA3 -0.064 3.907 3.960 0.019 0.000 0.269 103 G C -1.363 173.545 174.900 0.014 0.000 0.726 103 G CA 0.185 45.292 45.100 0.013 0.000 2.082 103 G HN 0.326 8.627 8.290 0.020 0.000 0.588 104 S N 1.665 117.354 115.700 -0.018 0.000 2.664 104 S HA 0.182 4.674 4.470 0.036 0.000 0.304 104 S C -1.225 173.329 174.600 -0.078 0.000 1.099 104 S CA -1.554 56.635 58.200 -0.018 0.000 1.003 104 S CB 3.242 66.422 63.200 -0.033 0.000 1.092 104 S HN 0.065 8.301 8.310 -0.042 0.050 0.525 105 I N 0.463 121.022 120.570 -0.017 0.000 2.378 105 I HA 0.095 4.339 4.170 -0.117 -0.145 0.291 105 I C -0.939 175.205 176.117 0.046 0.000 0.992 105 I CA -1.411 59.900 61.300 0.018 0.000 1.154 105 I CB 2.207 40.350 38.000 0.238 0.000 1.315 105 I HN 0.719 8.815 8.210 0.028 0.131 0.448 106 L N 7.854 129.000 121.223 -0.128 0.000 2.278 106 L HA 0.271 4.724 4.340 0.025 -0.098 0.287 106 L C -2.130 174.960 176.870 0.365 0.000 1.072 106 L CA -0.839 54.010 54.840 0.016 0.000 0.819 106 L CB 0.541 42.481 42.059 -0.199 0.000 1.176 106 L HN -0.087 7.887 8.230 -0.428 0.000 0.435 107 F N 7.225 127.212 119.950 0.060 0.000 2.566 107 F HA 0.045 4.647 4.527 0.125 0.000 0.349 107 F C -0.039 175.852 175.800 0.151 0.000 1.245 107 F CA -2.218 55.850 58.000 0.114 0.000 1.169 107 F CB -1.549 37.516 39.000 0.108 0.000 1.470 107 F HN 1.236 9.638 8.300 0.405 0.141 0.634 108 R N 5.271 125.941 120.500 0.284 0.000 2.446 108 R HA -0.161 4.317 4.340 0.231 0.000 0.325 108 R C -1.501 174.928 176.300 0.214 0.000 0.997 108 R CA 0.362 56.599 56.100 0.228 0.000 1.010 108 R CB -0.532 29.882 30.300 0.189 0.000 0.946 108 R HN 0.910 9.248 8.270 0.260 0.088 0.422 109 I N 6.562 127.270 120.570 0.230 0.000 2.382 109 I HA 0.263 4.663 4.170 0.230 -0.092 0.286 109 I C -1.468 174.744 176.117 0.159 0.000 1.002 109 I CA -0.686 60.760 61.300 0.244 0.000 1.135 109 I CB 2.851 41.055 38.000 0.341 0.000 1.288 109 I HN 1.315 9.543 8.210 0.235 0.123 0.448 110 S N 7.425 123.194 115.700 0.116 0.000 2.488 110 S HA 0.386 4.978 4.470 -0.112 -0.190 0.310 110 S C -1.183 173.460 174.600 0.071 0.000 1.093 110 S CA -1.743 56.461 58.200 0.008 0.000 1.129 110 S CB 0.872 64.061 63.200 -0.017 0.000 0.989 110 S HN -0.013 8.385 8.310 0.146 0.000 0.479 111 Y N 10.116 130.421 120.300 0.009 0.000 2.367 111 Y HA 0.646 5.572 4.550 0.125 -0.300 0.342 111 Y C -0.295 175.631 175.900 0.043 0.000 0.979 111 Y CA -0.119 58.050 58.100 0.115 0.000 1.161 111 Y CB 1.165 39.793 38.460 0.280 0.000 1.155 111 Y HN -0.460 7.881 8.280 0.101 0.000 0.503 112 N N 8.724 127.280 118.700 -0.239 0.000 1.663 112 N HA -0.386 4.239 4.740 -0.191 0.000 0.175 112 N C -0.932 174.547 175.510 -0.051 0.000 0.777 112 N CA 1.974 54.953 53.050 -0.118 0.000 1.195 112 N CB -1.070 37.466 38.487 0.082 0.000 1.427 112 N HN -0.139 7.998 8.380 -0.405 0.000 0.439 113 S N 4.086 119.782 115.700 -0.006 0.000 2.711 113 S HA 0.204 4.642 4.470 -0.053 0.000 0.247 113 S C -1.383 173.182 174.600 -0.058 0.000 1.079 113 S CA 0.042 58.221 58.200 -0.033 0.000 1.050 113 S CB 0.385 63.575 63.200 -0.016 0.000 0.885 113 S HN 0.146 8.483 8.310 0.046 0.000 0.498 114 E N 0.615 120.744 120.200 -0.117 0.000 2.433 114 E HA 0.287 4.516 4.350 -0.201 0.000 0.273 114 E C -2.084 174.208 176.600 -0.514 0.000 0.950 114 E CA -1.681 54.547 56.400 -0.288 0.000 0.796 114 E CB 3.672 33.190 29.700 -0.304 0.000 1.330 114 E HN -0.580 7.660 8.360 -0.084 0.070 0.455 115 I N -1.587 118.582 120.570 -0.667 0.000 2.545 115 I HA 0.543 4.603 4.170 -0.447 -0.159 0.292 115 I C -0.919 174.782 176.117 -0.693 0.000 1.040 115 I CA -1.918 59.055 61.300 -0.544 0.000 1.068 115 I CB 1.595 39.482 38.000 -0.188 0.000 1.251 115 I HN 0.234 8.107 8.210 -0.561 0.000 0.424 116 F N 4.709 124.714 119.950 0.091 0.000 2.556 116 F HA 0.418 4.981 4.527 0.059 0.000 0.314 116 F C -1.441 174.424 175.800 0.108 0.000 1.106 116 F CA -1.585 56.460 58.000 0.076 0.000 0.911 116 F CB 3.921 42.951 39.000 0.050 0.000 1.190 116 F HN 1.223 9.322 8.300 -0.116 0.132 0.448 117 T N 1.062 115.780 114.554 0.274 0.000 2.786 117 T HA 0.399 5.128 4.350 0.256 -0.225 0.283 117 T C -1.349 173.451 174.700 0.166 0.000 0.992 117 T CA -1.913 60.320 62.100 0.222 0.000 0.954 117 T CB 1.609 70.592 68.868 0.192 0.000 0.934 117 T HN 0.197 8.597 8.240 0.267 0.000 0.440 118 L N 6.298 127.623 121.223 0.169 0.000 2.319 118 L HA 0.429 4.771 4.340 0.003 0.000 0.281 118 L C -2.164 174.666 176.870 -0.067 0.000 1.005 118 L CA -1.787 53.072 54.840 0.032 0.000 0.828 118 L CB 2.576 44.639 42.059 0.008 0.000 1.227 118 L HN 0.142 8.424 8.230 0.267 0.109 0.415 119 L N 8.327 129.484 121.223 -0.110 0.000 2.380 119 L HA 0.285 4.721 4.340 -0.108 -0.161 0.273 119 L C -1.025 175.681 176.870 -0.273 0.000 1.138 119 L CA -0.175 54.574 54.840 -0.151 0.000 0.832 119 L CB 0.161 42.151 42.059 -0.114 0.000 1.124 119 L HN 0.464 8.643 8.230 -0.086 0.000 0.454 120 V N 3.438 123.189 119.914 -0.272 0.000 2.532 120 V HA 0.427 4.364 4.120 -0.305 0.000 0.294 120 V C -1.412 174.670 176.094 -0.020 0.000 1.036 120 V CA -2.097 60.034 62.300 -0.282 0.000 0.876 120 V CB 3.098 34.554 31.823 -0.612 0.000 1.012 120 V HN 1.046 9.009 8.190 -0.167 0.126 0.432 121 E N 8.767 129.018 120.200 0.084 0.000 2.437 121 E HA -0.188 4.243 4.350 0.135 0.000 0.263 121 E C 0.766 177.557 176.600 0.318 0.000 1.030 121 E CA 1.543 58.089 56.400 0.243 0.000 0.934 121 E CB 0.426 30.378 29.700 0.419 0.000 0.943 121 E HN 0.574 8.927 8.360 -0.013 0.000 0.444 122 K N 4.075 124.600 120.400 0.208 0.000 2.504 122 K HA -0.228 4.228 4.320 0.226 0.000 0.195 122 K C 0.140 176.873 176.600 0.221 0.000 1.036 122 K CA 2.428 58.826 56.287 0.184 0.000 0.984 122 K CB -0.586 31.954 32.500 0.066 0.000 0.788 122 K HN -0.069 8.269 8.250 0.147 0.000 0.488 123 V N -6.033 113.991 119.914 0.184 0.000 3.541 123 V HA 0.036 4.191 4.120 0.059 0.000 0.267 123 V C -0.489 175.555 176.094 -0.084 0.000 1.213 123 V CA -0.438 61.864 62.300 0.004 0.000 1.149 123 V CB -0.848 30.856 31.823 -0.197 0.000 0.822 123 V HN -0.420 7.829 8.190 0.223 0.075 0.462 124 W N -0.288 121.118 121.300 0.177 0.000 2.509 124 W HA 0.146 4.788 4.660 -0.030 0.000 0.351 124 W C -1.342 175.193 176.519 0.027 0.000 1.107 124 W CA -1.220 56.154 57.345 0.048 0.000 1.264 124 W CB 1.732 31.171 29.460 -0.035 0.000 1.312 124 W HN -0.762 7.683 8.180 0.530 0.053 0.608 125 N N -0.030 118.541 118.700 -0.216 0.000 2.478 125 N HA 0.013 3.473 4.740 -2.134 0.000 0.275 125 N C 0.781 175.859 175.510 -0.719 0.000 1.221 125 N CA -0.949 51.456 53.050 -1.076 0.000 0.979 125 N CB 2.059 39.849 38.487 -1.161 0.000 1.202 125 N HN -0.238 8.090 8.380 -0.088 0.000 0.564 126 F N -4.371 115.171 119.950 -0.680 0.000 2.204 126 F HA -0.408 4.138 4.527 0.032 0.000 0.301 126 F C 0.611 176.371 175.800 -0.067 0.000 1.058 126 F CA 2.936 60.837 58.000 -0.166 0.000 1.313 126 F CB -1.191 37.755 39.000 -0.089 0.000 1.051 126 F HN 0.445 8.243 8.300 -0.837 0.000 0.505 127 D N 0.071 120.039 120.400 -0.719 0.000 2.074 127 D HA -0.218 4.323 4.640 -0.164 0.000 0.221 127 D C 1.982 178.161 176.300 -0.202 0.000 0.972 127 D CA 3.312 57.085 54.000 -0.378 0.000 0.901 127 D CB -0.604 39.910 40.800 -0.476 0.000 1.047 127 D HN -0.278 7.232 8.370 -1.358 0.045 0.453 128 D N -0.563 119.719 120.400 -0.198 0.000 2.347 128 D HA -0.340 4.112 4.640 -0.314 0.000 0.189 128 D C 2.217 178.351 176.300 -0.276 0.000 1.020 128 D CA 3.217 57.059 54.000 -0.263 0.000 0.875 128 D CB -0.171 40.474 40.800 -0.258 0.000 0.928 128 D HN -0.019 8.238 8.370 -0.188 0.000 0.454 129 L N -4.447 116.670 121.223 -0.176 0.000 2.042 129 L HA -0.265 3.827 4.340 -0.413 0.000 0.210 129 L C 1.854 178.625 176.870 -0.165 0.000 1.076 129 L CA 3.528 58.222 54.840 -0.244 0.000 0.749 129 L CB -0.931 41.078 42.059 -0.084 0.000 0.893 129 L HN -0.648 7.528 8.230 -0.090 0.000 0.432 130 I N 0.587 121.145 120.570 -0.019 0.000 2.163 130 I HA -0.449 3.780 4.170 0.098 0.000 0.240 130 I C 2.173 178.266 176.117 -0.040 0.000 1.081 130 I CA 2.534 63.858 61.300 0.040 0.000 1.353 130 I CB -1.126 36.936 38.000 0.104 0.000 1.054 130 I HN 0.463 8.558 8.210 -0.009 0.110 0.407 131 M N -1.257 118.288 119.600 -0.092 0.000 2.192 131 M HA -0.458 3.970 4.480 -0.086 0.000 0.259 131 M C 2.514 178.720 176.300 -0.157 0.000 1.071 131 M CA 3.679 58.904 55.300 -0.124 0.000 1.082 131 M CB -0.949 31.549 32.600 -0.170 0.000 1.373 131 M HN 0.556 8.654 8.290 -0.096 0.134 0.408 132 A N -0.629 122.066 122.820 -0.207 0.000 1.872 132 A HA -0.213 3.970 4.320 -0.228 0.000 0.214 132 A C 1.947 179.435 177.584 -0.160 0.000 1.187 132 A CA 2.785 54.681 52.037 -0.234 0.000 0.614 132 A CB -0.707 18.085 19.000 -0.347 0.000 0.826 132 A HN 0.437 8.277 8.150 -0.219 0.179 0.442 133 I N -0.472 120.029 120.570 -0.115 0.000 2.069 133 I HA -0.755 3.421 4.170 0.010 0.000 0.237 133 I C 1.779 177.885 176.117 -0.018 0.000 1.053 133 I CA 4.904 66.201 61.300 -0.005 0.000 1.311 133 I CB -0.266 37.803 38.000 0.116 0.000 1.030 133 I HN 0.515 8.430 8.210 -0.134 0.215 0.398 134 N N -1.152 117.535 118.700 -0.021 0.000 2.184 134 N HA -0.377 4.346 4.740 -0.029 0.000 0.190 134 N C 2.642 178.103 175.510 -0.080 0.000 1.011 134 N CA 3.419 56.446 53.050 -0.039 0.000 0.867 134 N CB -0.378 38.092 38.487 -0.030 0.000 0.993 134 N HN 0.603 8.862 8.380 -0.011 0.114 0.433 135 S N -1.213 114.432 115.700 -0.093 0.000 2.453 135 S HA -0.077 4.332 4.470 -0.102 0.000 0.231 135 S C 0.891 175.419 174.600 -0.120 0.000 1.005 135 S CA 2.497 60.633 58.200 -0.108 0.000 0.949 135 S CB -0.133 62.995 63.200 -0.120 0.000 0.774 135 S HN -0.480 7.628 8.310 -0.093 0.146 0.510 136 K N -0.469 119.861 120.400 -0.115 0.000 2.387 136 K HA 0.094 4.322 4.320 -0.153 0.000 0.197 136 K C 1.989 178.446 176.600 -0.239 0.000 1.127 136 K CA 0.461 56.667 56.287 -0.135 0.000 0.950 136 K CB 1.337 33.807 32.500 -0.049 0.000 1.017 136 K HN -0.022 7.983 8.250 -0.092 0.190 0.519 137 I N -3.069 117.398 120.570 -0.171 0.000 2.500 137 I HA -0.121 3.847 4.170 -0.337 0.000 0.252 137 I C 0.937 176.827 176.117 -0.378 0.000 1.142 137 I CA 2.750 63.907 61.300 -0.237 0.000 1.451 137 I CB -0.356 37.628 38.000 -0.025 0.000 1.093 137 I HN 0.746 8.775 8.210 -0.093 0.125 0.430 138 S N 1.228 116.768 115.700 -0.266 0.000 2.441 138 S HA -0.385 3.946 4.470 -0.231 0.000 0.242 138 S C 1.476 175.844 174.600 -0.386 0.000 1.018 138 S CA 3.107 61.152 58.200 -0.257 0.000 0.988 138 S CB -0.335 62.772 63.200 -0.154 0.000 0.778 138 S HN -0.177 8.019 8.310 -0.189 0.000 0.498 139 N N -0.205 118.180 118.700 -0.525 0.000 2.520 139 N HA -0.151 4.276 4.740 -0.522 0.000 0.185 139 N C 1.544 176.361 175.510 -1.155 0.000 1.068 139 N CA 2.037 54.665 53.050 -0.703 0.000 0.911 139 N CB -0.367 37.737 38.487 -0.638 0.000 0.961 139 N HN -0.474 7.538 8.380 -0.501 0.067 0.446 140 T N -2.981 111.001 114.554 -0.953 0.000 2.962 140 T HA -0.169 3.771 4.350 -0.684 0.000 0.270 140 T C -0.173 174.121 174.700 -0.676 0.000 1.088 140 T CA 2.089 63.666 62.100 -0.871 0.000 1.127 140 T CB 1.006 69.116 68.868 -1.264 0.000 0.883 140 T HN 0.154 7.724 8.240 -0.800 0.190 0.493 141 H N -0.761 118.136 119.070 -0.289 0.000 2.969 141 H HA -0.306 4.159 4.556 -0.152 0.000 0.347 141 H C -1.103 174.129 175.328 -0.161 0.000 1.235 141 H CA 0.935 56.876 56.048 -0.177 0.000 1.179 141 H CB -3.051 26.640 29.762 -0.118 0.000 1.578 141 H HN -0.182 7.711 8.280 -0.590 0.033 0.431 142 I N -5.495 115.018 120.570 -0.095 0.000 4.643 142 I HA 0.199 4.359 4.170 -0.017 0.000 0.299 142 I C -0.851 175.253 176.117 -0.021 0.000 1.128 142 I CA 0.434 61.694 61.300 -0.067 0.000 1.368 142 I CB 2.176 40.093 38.000 -0.138 0.000 1.763 142 I HN -0.066 8.066 8.210 -0.130 0.000 0.472 143 S N -0.240 115.436 115.700 -0.041 0.000 2.683 143 S HA 0.235 4.713 4.470 0.013 0.000 0.278 143 S C -2.220 172.384 174.600 0.007 0.000 1.059 143 S CA -1.095 57.116 58.200 0.019 0.000 0.847 143 S CB 1.247 64.506 63.200 0.097 0.000 1.078 143 S HN -0.506 7.730 8.310 -0.122 0.000 0.456 144 P HA 0.051 4.458 4.420 -0.022 0.000 0.234 144 P C -1.279 176.056 177.300 0.058 0.000 1.167 144 P CA 0.221 63.329 63.100 0.013 0.000 0.763 144 P CB 0.175 31.882 31.700 0.011 0.000 0.835 145 I N -5.402 115.233 120.570 0.107 0.000 9.107 145 I HA -0.332 3.949 4.170 0.186 0.000 0.126 145 I C -0.141 176.047 176.117 0.119 0.000 1.831 145 I CA 1.441 62.834 61.300 0.155 0.000 2.089 145 I CB -0.505 37.617 38.000 0.202 0.000 3.893 145 I HN -0.491 7.711 8.210 0.110 0.074 0.185 146 T N -0.209 114.419 114.554 0.124 0.000 3.328 146 T HA 0.082 4.499 4.350 0.112 0.000 0.297 146 T C -1.524 173.246 174.700 0.117 0.000 0.882 146 T CA -0.169 61.997 62.100 0.109 0.000 0.906 146 T CB 0.878 69.798 68.868 0.086 0.000 1.210 146 T HN 0.212 8.534 8.240 0.137 0.000 0.631 147 K N -0.598 119.878 120.400 0.127 0.000 2.527 147 K HA 0.304 4.704 4.320 0.132 0.000 0.260 147 K C -1.665 175.027 176.600 0.154 0.000 0.937 147 K CA -1.405 54.956 56.287 0.124 0.000 0.826 147 K CB 2.665 35.213 32.500 0.079 0.000 1.359 147 K HN -0.804 7.529 8.250 0.138 0.000 0.434 148 I N -4.811 115.862 120.570 0.171 0.000 2.892 148 I HA 0.405 4.689 4.170 0.190 0.000 0.306 148 I C -2.674 173.549 176.117 0.177 0.000 1.078 148 I CA -2.024 59.392 61.300 0.192 0.000 1.032 148 I CB 3.426 41.568 38.000 0.237 0.000 1.229 148 I HN -0.001 8.310 8.210 0.169 0.000 0.435 149 K N 0.826 121.334 120.400 0.180 0.000 2.203 149 K HA 0.775 5.320 4.320 0.152 -0.135 0.251 149 K C -1.435 175.315 176.600 0.250 0.000 0.944 149 K CA -2.439 53.956 56.287 0.180 0.000 0.829 149 K CB 2.752 35.342 32.500 0.151 0.000 1.125 149 K HN -0.111 8.251 8.250 0.187 0.000 0.430 150 Y N -1.023 119.334 120.300 0.096 0.000 2.396 150 Y HA 0.747 5.544 4.550 0.034 -0.227 0.332 150 Y C -1.601 174.238 175.900 -0.101 0.000 1.034 150 Y CA -2.579 55.524 58.100 0.005 0.000 1.057 150 Y CB 3.220 41.639 38.460 -0.068 0.000 1.220 150 Y HN 1.020 9.145 8.280 -0.028 0.139 0.440 151 Q N 6.964 126.605 119.800 -0.265 0.000 2.289 151 Q HA -0.092 3.874 4.340 -0.953 -0.199 0.273 151 Q C -1.079 174.734 176.000 -0.312 0.000 1.029 151 Q CA 1.033 56.430 55.803 -0.676 0.000 0.896 151 Q CB 0.871 29.063 28.738 -0.910 0.000 1.182 151 Q HN 0.293 8.513 8.270 -0.084 0.000 0.385 152 D N 6.315 126.485 120.400 -0.382 0.000 2.466 152 D HA 0.163 4.848 4.640 0.075 0.000 0.262 152 D C 1.351 177.584 176.300 -0.113 0.000 1.177 152 D CA -0.733 53.178 54.000 -0.148 0.000 1.035 152 D CB 3.392 44.078 40.800 -0.191 0.000 1.105 152 D HN -0.297 7.780 8.370 -0.488 0.000 0.551 153 E N 0.224 120.398 120.200 -0.044 0.000 2.268 153 E HA -0.294 4.024 4.350 -0.054 0.000 0.195 153 E C 0.377 176.941 176.600 -0.061 0.000 0.995 153 E CA 2.357 58.729 56.400 -0.046 0.000 0.836 153 E CB -0.278 29.410 29.700 -0.020 0.000 0.763 153 E HN 0.459 8.818 8.360 -0.001 0.000 0.491 154 D N -1.781 118.577 120.400 -0.070 0.000 2.263 154 D HA -0.199 4.413 4.640 -0.046 0.000 0.208 154 D C 0.361 176.618 176.300 -0.073 0.000 0.971 154 D CA 0.289 54.251 54.000 -0.064 0.000 0.867 154 D CB 0.020 40.781 40.800 -0.065 0.000 0.929 154 D HN -0.305 7.982 8.370 -0.073 0.039 0.492 155 G N -2.768 105.965 108.800 -0.111 0.000 2.163 155 G HA2 -0.342 3.541 3.960 -0.129 0.000 0.213 155 G HA3 -0.342 3.578 3.960 -0.066 0.000 0.213 155 G C -0.769 174.060 174.900 -0.119 0.000 0.991 155 G CA -0.235 44.800 45.100 -0.108 0.000 0.653 155 G HN -0.394 7.659 8.290 -0.139 0.153 0.518 156 D N -1.171 119.133 120.400 -0.160 0.000 2.621 156 D HA 0.434 5.095 4.640 0.035 0.000 0.255 156 D C -1.652 174.485 176.300 -0.272 0.000 1.122 156 D CA -1.434 52.511 54.000 -0.091 0.000 1.096 156 D CB 1.790 42.569 40.800 -0.035 0.000 1.282 156 D HN -0.340 7.881 8.370 -0.178 0.042 0.619 157 F N -1.115 118.760 119.950 -0.124 0.000 2.482 157 F HA 0.075 4.481 4.527 -0.202 0.000 0.331 157 F C -0.812 174.862 175.800 -0.209 0.000 1.115 157 F CA -0.613 57.289 58.000 -0.163 0.000 0.955 157 F CB 2.234 41.173 39.000 -0.100 0.000 1.136 157 F HN -0.091 8.346 8.300 0.229 0.000 0.452 158 V N 0.347 120.126 119.914 -0.225 0.000 3.182 158 V HA 0.458 4.512 4.120 -0.110 0.000 0.311 158 V C -2.446 173.565 176.094 -0.139 0.000 1.221 158 V CA -3.377 58.777 62.300 -0.244 0.000 1.060 158 V CB 3.585 35.163 31.823 -0.409 0.000 1.164 158 V HN 0.529 8.363 8.190 -0.400 0.116 0.466 159 V N -0.827 119.066 119.914 -0.035 0.000 3.193 159 V HA 0.786 5.118 4.120 0.109 -0.146 0.320 159 V C -1.973 174.254 176.094 0.221 0.000 1.112 159 V CA -3.945 58.408 62.300 0.088 0.000 1.026 159 V CB 3.060 34.919 31.823 0.060 0.000 1.128 159 V HN -0.199 7.963 8.190 -0.048 0.000 0.452 160 L N 0.621 121.977 121.223 0.223 0.000 2.676 160 L HA 0.392 5.076 4.340 0.217 -0.214 0.262 160 L C -1.982 174.996 176.870 0.180 0.000 0.932 160 L CA 0.103 55.084 54.840 0.236 0.000 0.932 160 L CB 3.104 45.331 42.059 0.280 0.000 1.355 160 L HN 0.536 8.872 8.230 0.177 0.000 0.421 161 G N 3.718 112.591 108.800 0.122 0.000 5.540 161 G HA2 0.103 4.143 3.960 0.134 0.000 0.197 161 G HA3 0.103 4.090 3.960 0.045 0.000 0.197 161 G C -1.698 173.108 174.900 -0.157 0.000 0.747 161 G CA 0.507 45.638 45.100 0.051 0.000 0.706 161 G HN 0.199 8.554 8.290 0.109 0.000 0.292 162 S N -1.172 114.462 115.700 -0.111 0.000 2.618 162 S HA 0.292 4.417 4.470 -0.576 0.000 0.277 162 S C -0.746 173.824 174.600 -0.049 0.000 1.138 162 S CA -0.973 57.080 58.200 -0.246 0.000 0.844 162 S CB 2.724 65.863 63.200 -0.102 0.000 1.127 162 S HN -0.502 7.841 8.310 0.054 0.000 0.474 163 D N 2.360 122.724 120.400 -0.061 0.000 2.144 163 D HA -0.232 4.666 4.640 0.431 0.000 0.200 163 D C 1.457 177.939 176.300 0.303 0.000 0.978 163 D CA 3.052 57.196 54.000 0.240 0.000 0.833 163 D CB 0.040 40.950 40.800 0.183 0.000 0.961 163 D HN 0.596 8.844 8.370 -0.203 0.000 0.470 164 E N -1.491 118.800 120.200 0.152 0.000 2.047 164 E HA -0.264 4.163 4.350 0.127 0.000 0.191 164 E C 1.972 178.646 176.600 0.123 0.000 0.987 164 E CA 3.009 59.482 56.400 0.121 0.000 0.799 164 E CB -0.444 29.297 29.700 0.068 0.000 0.752 164 E HN 0.181 8.575 8.360 0.081 0.015 0.449 165 D N -0.459 120.019 120.400 0.129 0.000 2.097 165 D HA -0.208 4.490 4.640 0.097 0.000 0.197 165 D C 1.682 178.064 176.300 0.137 0.000 0.984 165 D CA 2.825 56.901 54.000 0.126 0.000 0.826 165 D CB -0.489 40.396 40.800 0.142 0.000 0.973 165 D HN -0.063 8.374 8.370 0.112 0.000 0.460 166 W N 0.959 122.286 121.300 0.045 0.000 2.305 166 W HA -0.458 4.241 4.660 0.065 0.000 0.308 166 W C 1.439 177.985 176.519 0.045 0.000 1.226 166 W CA 4.159 61.552 57.345 0.080 0.000 1.253 166 W CB -0.100 29.475 29.460 0.192 0.000 1.146 166 W HN 0.558 8.839 8.180 0.371 0.121 0.507 167 N N -3.002 115.656 118.700 -0.070 0.000 2.244 167 N HA -0.296 4.047 4.740 -0.662 0.000 0.183 167 N C 1.832 177.200 175.510 -0.237 0.000 1.016 167 N CA 3.010 55.884 53.050 -0.293 0.000 0.866 167 N CB -0.351 38.098 38.487 -0.062 0.000 0.980 167 N HN -0.524 7.970 8.380 0.209 0.011 0.430 168 V N 1.595 121.433 119.914 -0.128 0.000 2.427 168 V HA -0.387 3.679 4.120 -0.090 0.000 0.248 168 V C 1.405 177.373 176.094 -0.210 0.000 1.051 168 V CA 4.306 66.540 62.300 -0.111 0.000 1.048 168 V CB -0.346 31.464 31.823 -0.022 0.000 0.666 168 V HN -0.118 7.895 8.190 -0.054 0.145 0.456 169 A N 0.104 122.742 122.820 -0.303 0.000 1.858 169 A HA -0.339 3.625 4.320 -0.592 0.000 0.216 169 A C 2.050 179.443 177.584 -0.317 0.000 1.190 169 A CA 3.519 55.303 52.037 -0.422 0.000 0.617 169 A CB -0.832 17.940 19.000 -0.381 0.000 0.827 169 A HN 0.335 8.228 8.150 -0.245 0.110 0.443 170 K N -2.307 117.878 120.400 -0.358 0.000 2.057 170 K HA -0.394 3.797 4.320 -0.215 0.000 0.206 170 K C 2.180 178.656 176.600 -0.206 0.000 1.050 170 K CA 3.750 59.858 56.287 -0.298 0.000 0.935 170 K CB -0.057 32.170 32.500 -0.454 0.000 0.715 170 K HN -0.502 7.465 8.250 -0.472 0.000 0.439 171 E N 0.494 120.571 120.200 -0.205 0.000 2.028 171 E HA -0.301 3.980 4.350 -0.116 0.000 0.191 171 E C 2.132 178.673 176.600 -0.098 0.000 0.988 171 E CA 2.972 59.294 56.400 -0.131 0.000 0.799 171 E CB -0.193 29.439 29.700 -0.114 0.000 0.755 171 E HN -0.253 7.957 8.360 -0.251 0.000 0.447 172 M N -0.290 119.245 119.600 -0.109 0.000 2.192 172 M HA -0.279 4.174 4.480 -0.044 0.000 0.259 172 M C 1.526 177.788 176.300 -0.063 0.000 1.071 172 M CA 2.543 57.799 55.300 -0.073 0.000 1.082 172 M CB -0.279 32.270 32.600 -0.085 0.000 1.373 172 M HN 0.285 8.361 8.290 -0.140 0.130 0.408 173 L N -2.550 118.621 121.223 -0.085 0.000 2.049 173 L HA -0.067 4.256 4.340 -0.028 0.000 0.203 173 L C 1.619 178.470 176.870 -0.031 0.000 1.074 173 L CA 2.386 57.197 54.840 -0.049 0.000 0.749 173 L CB -0.320 41.707 42.059 -0.053 0.000 0.907 173 L HN -0.580 7.460 8.230 -0.124 0.115 0.439 174 A N 0.381 123.172 122.820 -0.049 0.000 1.954 174 A HA -0.426 3.877 4.320 -0.028 0.000 0.222 174 A C 1.939 179.509 177.584 -0.023 0.000 1.199 174 A CA 2.990 55.005 52.037 -0.038 0.000 0.657 174 A CB -1.063 17.904 19.000 -0.055 0.000 0.823 174 A HN 0.455 8.384 8.150 -0.076 0.176 0.463 175 E N -2.328 117.856 120.200 -0.026 0.000 2.160 175 E HA -0.258 4.082 4.350 -0.017 0.000 0.195 175 E C 1.549 178.144 176.600 -0.009 0.000 0.991 175 E CA 1.819 58.208 56.400 -0.017 0.000 0.810 175 E CB 0.175 29.864 29.700 -0.019 0.000 0.742 175 E HN -0.231 8.090 8.360 -0.036 0.018 0.466 176 N N -5.123 113.574 118.700 -0.005 0.000 2.210 176 N HA 0.137 4.878 4.740 0.002 0.000 0.203 176 N C -0.653 174.867 175.510 0.018 0.000 1.175 176 N CA 0.039 53.091 53.050 0.004 0.000 0.894 176 N CB 1.525 40.014 38.487 0.003 0.000 1.041 176 N HN 0.096 8.308 8.380 -0.008 0.164 0.506 177 N N -1.584 117.127 118.700 0.018 0.000 2.701 177 N HA -0.378 4.378 4.740 0.027 0.000 0.250 177 N C -0.318 175.236 175.510 0.073 0.000 1.046 177 N CA 1.601 54.671 53.050 0.034 0.000 0.733 177 N CB -1.851 36.651 38.487 0.025 0.000 0.973 177 N HN 0.531 8.688 8.380 0.005 0.226 0.541 178 E N -1.293 118.964 120.200 0.095 0.000 2.110 178 E HA -0.288 4.137 4.350 0.125 0.000 0.193 178 E C 0.262 177.074 176.600 0.353 0.000 0.988 178 E CA 1.703 58.205 56.400 0.169 0.000 0.804 178 E CB 0.087 29.869 29.700 0.137 0.000 0.745 178 E HN -0.225 8.155 8.360 0.068 0.021 0.458 179 K N -6.073 114.479 120.400 0.252 0.000 3.365 179 K HA -0.248 4.109 4.320 0.061 0.000 0.291 179 K C -1.396 175.205 176.600 0.003 0.000 1.295 179 K CA 0.404 56.771 56.287 0.133 0.000 0.851 179 K CB -0.899 31.648 32.500 0.078 0.000 1.406 179 K HN 0.154 8.491 8.250 0.166 0.012 0.506 180 F N -2.791 117.191 119.950 0.053 0.000 2.790 180 F HA 0.755 5.525 4.527 0.120 -0.171 0.337 180 F C -1.604 174.217 175.800 0.036 0.000 1.163 180 F CA -1.279 56.764 58.000 0.073 0.000 0.997 180 F CB 2.916 41.950 39.000 0.056 0.000 1.437 180 F HN -0.804 7.683 8.300 0.355 0.025 0.512 181 L N -0.137 121.228 121.223 0.237 0.000 2.526 181 L HA 0.289 4.627 4.340 -0.004 0.000 0.263 181 L C -2.476 174.424 176.870 0.051 0.000 0.943 181 L CA -1.349 53.500 54.840 0.014 0.000 0.859 181 L CB 4.341 46.213 42.059 -0.312 0.000 1.313 181 L HN 0.659 9.102 8.230 0.354 0.000 0.406 182 N N 5.648 124.375 118.700 0.045 0.000 2.719 182 N HA 0.105 4.914 4.740 0.116 0.000 0.243 182 N C -1.280 174.305 175.510 0.125 0.000 1.104 182 N CA -1.152 51.950 53.050 0.085 0.000 0.981 182 N CB -0.986 37.521 38.487 0.034 0.000 1.290 182 N HN 0.413 8.811 8.380 0.029 0.000 0.513 183 I N 1.553 122.203 120.570 0.132 0.000 2.783 183 I HA 0.964 5.491 4.170 0.191 -0.243 0.312 183 I C -0.196 176.066 176.117 0.241 0.000 0.988 183 I CA -1.914 59.487 61.300 0.170 0.000 1.182 183 I CB 2.530 40.595 38.000 0.107 0.000 1.368 183 I HN 0.896 9.077 8.210 0.125 0.103 0.511 184 R N 0.017 120.658 120.500 0.235 0.000 2.566 184 R HA 0.290 4.814 4.340 0.153 -0.093 0.271 184 R C -2.750 173.636 176.300 0.144 0.000 1.071 184 R CA -0.736 55.458 56.100 0.156 0.000 0.915 184 R CB 3.262 33.579 30.300 0.028 0.000 1.228 184 R HN 0.347 8.756 8.270 0.232 0.000 0.449 185 L N 3.703 125.023 121.223 0.161 0.000 2.356 185 L HA 0.438 4.895 4.340 0.195 0.000 0.277 185 L C -0.895 176.008 176.870 0.056 0.000 0.996 185 L CA -1.153 53.823 54.840 0.227 0.000 0.822 185 L CB 3.269 45.636 42.059 0.513 0.000 1.256 185 L HN -0.260 7.947 8.230 0.153 0.115 0.413 186 Y N 0.000 120.188 120.300 -0.186 0.000 2.660 186 Y HA 0.000 4.443 4.550 -0.178 0.000 0.201 186 Y CA 0.000 57.921 58.100 -0.298 0.000 1.940 186 Y CB 0.000 38.077 38.460 -0.639 0.000 1.050 186 Y HN 0.000 8.297 8.280 0.029 0.000 0.758