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 2kky_1_A DATA FIRST_RESID 90 DATA SEQUENCE SQESIQNKIS QCKFSVCPER LQCPLEAIQC PITLEQPEKG IFVKNSDGSD DATA SEQUENCE VcTLFDAAAF SRLVGEGLPH PLTREPITAS IIVKHEEcIY DDTRGNFIIK DATA SEQUENCE GN 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 90 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 90 S C 0.000 174.600 174.600 0.000 0.000 1.055 90 S CA 0.000 58.202 58.200 0.003 0.000 1.107 90 S CB 0.000 63.204 63.200 0.006 0.000 0.593 91 Q N 5.782 125.576 119.800 -0.009 0.000 2.124 91 Q HA -0.357 3.969 4.340 -0.023 0.000 0.202 91 Q C 1.235 177.227 176.000 -0.014 0.000 0.977 91 Q CA 3.466 59.257 55.803 -0.019 0.000 0.850 91 Q CB 0.042 28.762 28.738 -0.031 0.000 0.901 91 Q HN 0.673 8.937 8.270 -0.011 0.000 0.429 92 E N -1.932 118.263 120.200 -0.008 0.000 2.153 92 E HA -0.365 3.980 4.350 -0.008 0.000 0.194 92 E C 1.879 178.482 176.600 0.005 0.000 0.988 92 E CA 3.053 59.450 56.400 -0.004 0.000 0.811 92 E CB -0.304 29.395 29.700 -0.003 0.000 0.746 92 E HN 0.605 8.944 8.360 -0.008 0.016 0.466 93 S N -0.279 115.426 115.700 0.009 0.000 2.406 93 S HA -0.217 4.264 4.470 0.018 0.000 0.228 93 S C 2.359 176.976 174.600 0.028 0.000 1.020 93 S CA 3.327 61.538 58.200 0.018 0.000 0.965 93 S CB -0.101 63.110 63.200 0.019 0.000 0.798 93 S HN -0.636 7.559 8.310 0.007 0.119 0.488 94 I N 2.468 123.053 120.570 0.026 0.000 2.286 94 I HA -0.469 3.738 4.170 0.062 0.000 0.245 94 I C 1.527 177.668 176.117 0.039 0.000 1.104 94 I CA 3.899 65.224 61.300 0.041 0.000 1.397 94 I CB -0.389 37.624 38.000 0.023 0.000 1.072 94 I HN -0.577 7.524 8.210 0.015 0.118 0.417 95 Q N -0.434 119.375 119.800 0.015 0.000 2.050 95 Q HA -0.324 4.022 4.340 0.010 0.000 0.202 95 Q C 3.135 179.148 176.000 0.021 0.000 0.980 95 Q CA 2.698 58.507 55.803 0.010 0.000 0.840 95 Q CB -0.695 28.040 28.738 -0.005 0.000 0.898 95 Q HN 0.006 8.203 8.270 0.005 0.076 0.424 96 N N 0.163 118.875 118.700 0.021 0.000 2.104 96 N HA -0.321 4.431 4.740 0.019 0.000 0.190 96 N C 1.958 177.489 175.510 0.035 0.000 1.024 96 N CA 3.241 56.306 53.050 0.024 0.000 0.853 96 N CB -0.120 38.379 38.487 0.021 0.000 1.008 96 N HN -0.103 8.288 8.380 0.018 0.000 0.424 97 K N 0.666 121.094 120.400 0.046 0.000 1.991 97 K HA -0.238 4.117 4.320 0.058 0.000 0.212 97 K C 2.199 178.841 176.600 0.070 0.000 1.049 97 K CA 2.706 59.030 56.287 0.062 0.000 0.932 97 K CB -0.291 32.255 32.500 0.077 0.000 0.717 97 K HN -0.493 7.710 8.250 0.044 0.074 0.441 98 I N -2.500 118.116 120.570 0.077 0.000 2.454 98 I HA -0.444 3.779 4.170 0.088 0.000 0.254 98 I C 2.263 178.407 176.117 0.045 0.000 1.156 98 I CA 2.984 64.332 61.300 0.079 0.000 1.433 98 I CB -0.281 37.786 38.000 0.111 0.000 1.082 98 I HN -0.152 8.103 8.210 0.075 0.000 0.432 99 S N -1.136 114.585 115.700 0.035 0.000 2.371 99 S HA -0.292 4.185 4.470 0.012 0.000 0.224 99 S C 0.845 175.459 174.600 0.023 0.000 1.029 99 S CA 3.325 61.538 58.200 0.021 0.000 0.978 99 S CB 0.180 63.390 63.200 0.016 0.000 0.833 99 S HN -0.396 7.811 8.310 0.038 0.126 0.466 100 Q N -2.011 117.811 119.800 0.035 0.000 2.390 100 Q HA 0.066 4.424 4.340 0.031 0.000 0.216 100 Q C 1.312 177.348 176.000 0.060 0.000 0.916 100 Q CA 1.275 57.102 55.803 0.039 0.000 0.911 100 Q CB 0.751 29.510 28.738 0.035 0.000 1.035 100 Q HN -0.625 7.669 8.270 0.040 0.000 0.541 101 C N -0.571 118.775 119.300 0.077 0.000 2.472 101 C HA -0.099 4.428 4.460 0.111 0.000 0.278 101 C C 0.234 175.328 174.990 0.173 0.000 1.447 101 C CA 1.692 60.779 59.018 0.116 0.000 1.773 101 C CB 0.689 28.497 27.740 0.114 0.000 1.793 101 C HN 0.161 8.432 8.230 0.068 0.000 0.544 102 K N -0.243 120.219 120.400 0.104 0.000 2.188 102 K HA -0.116 4.313 4.320 -0.010 -0.116 0.246 102 K C -0.766 175.918 176.600 0.141 0.000 1.026 102 K CA 0.886 57.194 56.287 0.034 0.000 0.871 102 K CB 0.773 33.232 32.500 -0.069 0.000 1.042 102 K HN -0.902 7.346 8.250 0.067 0.043 0.509 103 F N -6.265 113.622 119.950 -0.105 0.000 2.741 103 F HA 0.350 4.825 4.527 -0.086 0.000 0.311 103 F C -2.626 173.106 175.800 -0.112 0.000 1.149 103 F CA -1.769 56.164 58.000 -0.112 0.000 0.930 103 F CB 1.847 40.764 39.000 -0.139 0.000 1.312 103 F HN 0.250 8.229 8.300 -0.535 0.000 0.450 104 S N 2.078 117.803 115.700 0.041 0.000 2.519 104 S HA 0.001 4.594 4.470 -0.099 -0.182 0.320 104 S C -0.075 174.516 174.600 -0.015 0.000 1.179 104 S CA 0.689 58.873 58.200 -0.026 0.000 1.173 104 S CB -0.485 62.727 63.200 0.019 0.000 1.224 104 S HN 0.206 8.596 8.310 0.132 0.000 0.542 105 V N 7.765 127.554 119.914 -0.207 0.000 2.326 105 V HA -0.155 3.949 4.120 -0.027 0.000 0.249 105 V C -1.552 174.507 176.094 -0.057 0.000 1.114 105 V CA 0.309 62.509 62.300 -0.167 0.000 1.028 105 V CB -1.045 30.568 31.823 -0.350 0.000 1.170 105 V HN -0.258 7.666 8.190 -0.300 0.086 0.494 106 C N 7.474 126.783 119.300 0.016 0.000 2.698 106 C HA 0.314 4.772 4.460 -0.002 0.000 0.309 106 C C -1.407 173.610 174.990 0.045 0.000 1.186 106 C CA -3.257 55.771 59.018 0.017 0.000 1.474 106 C CB 2.384 30.131 27.740 0.012 0.000 2.020 106 C HN -0.266 8.004 8.230 0.066 0.000 0.474 107 P HA -0.005 4.539 4.420 0.049 -0.096 0.222 107 P C 0.589 177.917 177.300 0.047 0.000 1.147 107 P CA 2.024 65.146 63.100 0.037 0.000 0.790 107 P CB 0.491 32.200 31.700 0.016 0.000 0.780 108 E N -4.242 115.982 120.200 0.040 0.000 2.106 108 E HA -0.236 4.136 4.350 0.037 0.000 0.192 108 E C 1.355 177.987 176.600 0.054 0.000 0.984 108 E CA 2.105 58.529 56.400 0.040 0.000 0.806 108 E CB -0.714 29.003 29.700 0.027 0.000 0.750 108 E HN 0.541 8.889 8.360 0.031 0.031 0.458 109 R N -1.818 118.723 120.500 0.068 0.000 2.057 109 R HA -0.061 4.319 4.340 0.065 0.000 0.224 109 R C 2.082 178.458 176.300 0.127 0.000 1.136 109 R CA 1.185 57.336 56.100 0.086 0.000 0.968 109 R CB 0.358 30.716 30.300 0.097 0.000 0.863 109 R HN -0.474 7.723 8.270 0.065 0.112 0.433 110 L N -3.440 117.881 121.223 0.163 0.000 2.418 110 L HA 0.054 4.558 4.340 0.272 0.000 0.218 110 L C -0.556 176.424 176.870 0.183 0.000 1.125 110 L CA 0.424 55.400 54.840 0.227 0.000 0.835 110 L CB 0.126 42.355 42.059 0.282 0.000 0.953 110 L HN -0.173 8.143 8.230 0.143 0.000 0.454 111 Q N -6.687 113.188 119.800 0.126 0.000 2.481 111 Q HA -0.378 4.129 4.340 0.078 -0.120 0.258 111 Q C -0.993 175.071 176.000 0.105 0.000 0.961 111 Q CA 1.318 57.182 55.803 0.102 0.000 1.121 111 Q CB -2.539 26.260 28.738 0.102 0.000 1.503 111 Q HN -0.423 7.871 8.270 0.109 0.042 0.544 112 C N -1.494 117.856 119.300 0.083 0.000 2.454 112 C HA 0.521 5.015 4.460 0.057 0.000 0.336 112 C C -1.515 173.441 174.990 -0.057 0.000 1.189 112 C CA -4.002 55.011 59.018 -0.007 0.000 1.877 112 C CB 1.096 28.745 27.740 -0.151 0.000 2.348 112 C HN -0.397 7.833 8.230 0.092 0.055 0.508 113 P HA -0.056 4.344 4.420 -0.032 0.000 0.269 113 P C 0.446 177.692 177.300 -0.090 0.000 1.217 113 P CA -0.394 62.662 63.100 -0.073 0.000 0.783 113 P CB 0.733 32.396 31.700 -0.063 0.000 0.898 114 L N 1.951 123.144 121.223 -0.050 0.000 2.012 114 L HA -0.325 3.997 4.340 -0.031 0.000 0.210 114 L C 2.052 178.892 176.870 -0.051 0.000 1.073 114 L CA 3.547 58.364 54.840 -0.038 0.000 0.748 114 L CB -0.754 41.291 42.059 -0.023 0.000 0.891 114 L HN 0.271 8.480 8.230 -0.034 0.000 0.431 115 E N -1.735 118.431 120.200 -0.057 0.000 2.097 115 E HA -0.336 4.150 4.350 -0.036 -0.158 0.196 115 E C 2.473 179.017 176.600 -0.093 0.000 1.000 115 E CA 3.000 59.366 56.400 -0.056 0.000 0.804 115 E CB -0.498 29.176 29.700 -0.044 0.000 0.740 115 E HN 0.487 8.817 8.360 -0.049 0.000 0.454 116 A N -2.818 119.883 122.820 -0.198 0.000 1.930 116 A HA -0.164 3.945 4.320 -0.351 0.000 0.217 116 A C 0.732 178.229 177.584 -0.145 0.000 1.175 116 A CA 2.592 54.382 52.037 -0.412 0.000 0.627 116 A CB -0.061 18.305 19.000 -1.057 0.000 0.815 116 A HN -0.539 7.370 8.150 -0.196 0.123 0.443 117 I N -9.983 110.577 120.570 -0.016 0.000 3.928 117 I HA 0.230 4.657 4.170 0.430 0.000 0.335 117 I C -0.776 175.367 176.117 0.042 0.000 1.325 117 I CA -1.487 59.905 61.300 0.153 0.000 1.107 117 I CB -0.141 37.923 38.000 0.107 0.000 1.014 117 I HN -0.934 7.100 8.210 -0.083 0.126 0.400 118 Q N 0.311 120.114 119.800 0.005 0.000 2.313 118 Q HA -0.225 4.198 4.340 -0.027 -0.099 0.266 118 Q C -0.121 175.855 176.000 -0.040 0.000 0.989 118 Q CA 0.225 56.016 55.803 -0.021 0.000 0.890 118 Q CB 0.856 29.582 28.738 -0.020 0.000 1.200 118 Q HN -0.795 7.281 8.270 -0.002 0.192 0.396 119 C N 9.041 128.317 119.300 -0.039 0.000 2.657 119 C HA 0.118 4.710 4.460 -0.078 -0.179 0.404 119 C C -1.046 173.951 174.990 0.012 0.000 1.369 119 C CA -2.079 56.926 59.018 -0.022 0.000 1.665 119 C CB 1.600 29.354 27.740 0.024 0.000 2.453 119 C HN -0.037 8.172 8.230 -0.034 0.000 0.599 120 P HA -0.154 4.287 4.420 0.035 0.000 0.220 120 P C -0.432 176.935 177.300 0.112 0.000 1.148 120 P CA 2.055 65.192 63.100 0.062 0.000 0.803 120 P CB 0.224 31.971 31.700 0.077 0.000 0.782 121 I N -3.061 117.609 120.570 0.168 0.000 2.193 121 I HA -0.220 4.024 4.170 0.123 0.000 0.240 121 I C 1.448 177.611 176.117 0.078 0.000 1.084 121 I CA 2.223 63.606 61.300 0.138 0.000 1.365 121 I CB 0.171 38.277 38.000 0.177 0.000 1.064 121 I HN -0.330 7.965 8.210 0.216 0.045 0.410 122 T N -2.671 111.922 114.554 0.066 0.000 3.069 122 T HA 0.068 4.437 4.350 0.031 0.000 0.252 122 T C 0.824 175.538 174.700 0.024 0.000 1.053 122 T CA -0.047 62.074 62.100 0.036 0.000 0.964 122 T CB 1.261 70.145 68.868 0.027 0.000 1.005 122 T HN -0.580 7.708 8.240 0.080 0.000 0.532 123 L N -3.782 117.458 121.223 0.027 0.000 3.858 123 L HA -0.367 4.074 4.340 0.016 -0.091 0.425 123 L C -1.630 175.244 176.870 0.005 0.000 1.177 123 L CA 1.485 56.334 54.840 0.016 0.000 0.943 123 L CB -2.823 39.246 42.059 0.017 0.000 1.861 123 L HN -0.179 8.006 8.230 0.040 0.069 0.985 124 E N -5.736 114.464 120.200 0.001 0.000 2.460 124 E HA 0.266 4.612 4.350 -0.008 0.000 0.277 124 E C -1.707 174.883 176.600 -0.017 0.000 1.010 124 E CA -2.711 53.685 56.400 -0.008 0.000 0.838 124 E CB 1.969 31.666 29.700 -0.006 0.000 1.448 124 E HN -0.756 7.578 8.360 0.004 0.029 0.462 125 Q N 0.326 120.112 119.800 -0.023 0.000 2.244 125 Q HA -0.005 4.312 4.340 -0.037 0.000 0.278 125 Q C -0.805 175.166 176.000 -0.048 0.000 1.093 125 Q CA -0.862 54.920 55.803 -0.035 0.000 0.916 125 Q CB 0.050 28.770 28.738 -0.030 0.000 1.159 125 Q HN 0.362 8.621 8.270 -0.019 0.000 0.384 126 P HA -0.213 4.305 4.420 -0.066 -0.137 0.216 126 P C 0.688 177.927 177.300 -0.101 0.000 1.153 126 P CA 1.399 64.442 63.100 -0.096 0.000 0.858 126 P CB 0.481 32.082 31.700 -0.164 0.000 0.789 127 E N -7.029 113.106 120.200 -0.109 0.000 4.795 127 E HA -0.421 4.146 4.350 -0.078 -0.263 0.162 127 E C -1.550 174.969 176.600 -0.135 0.000 1.142 127 E CA 1.994 58.337 56.400 -0.094 0.000 2.419 127 E CB -0.598 29.065 29.700 -0.061 0.000 1.740 127 E HN -0.078 8.202 8.360 -0.109 0.014 0.493 128 K N -0.294 120.007 120.400 -0.166 0.000 2.640 128 K HA 0.540 4.916 4.320 -0.280 -0.224 0.245 128 K C -1.123 175.309 176.600 -0.280 0.000 0.962 128 K CA -1.323 54.831 56.287 -0.221 0.000 0.896 128 K CB 1.681 34.102 32.500 -0.132 0.000 1.147 128 K HN -0.293 7.767 8.250 -0.138 0.107 0.445 129 G N 1.934 110.429 108.800 -0.509 0.000 3.086 129 G HA2 0.828 4.749 3.960 -0.278 0.000 0.282 129 G HA3 0.828 4.641 3.960 -0.466 -0.133 0.282 129 G C -3.417 171.032 174.900 -0.751 0.000 1.343 129 G CA -1.434 43.369 45.100 -0.494 0.000 0.895 129 G HN 0.378 8.230 8.290 -0.730 0.000 0.557 130 I N -2.920 117.352 120.570 -0.496 0.000 2.722 130 I HA 0.350 4.390 4.170 -0.217 0.000 0.292 130 I C -2.600 173.488 176.117 -0.049 0.000 1.267 130 I CA -0.828 60.336 61.300 -0.227 0.000 1.036 130 I CB 3.680 41.656 38.000 -0.041 0.000 1.281 130 I HN 0.142 8.139 8.210 -0.355 0.000 0.423 131 F N 6.613 126.702 119.950 0.232 0.000 2.466 131 F HA 0.078 4.551 4.527 -0.089 0.000 0.363 131 F C -0.821 174.994 175.800 0.026 0.000 1.109 131 F CA -0.692 57.332 58.000 0.039 0.000 1.161 131 F CB -0.828 38.163 39.000 -0.015 0.000 1.117 131 F HN 0.546 9.106 8.300 0.433 0.000 0.539 132 V N 4.691 124.741 119.914 0.227 0.000 2.709 132 V HA 0.217 4.525 4.120 0.126 -0.113 0.308 132 V C -0.537 175.706 176.094 0.249 0.000 1.062 132 V CA -1.593 60.796 62.300 0.148 0.000 0.901 132 V CB 3.690 35.398 31.823 -0.192 0.000 1.003 132 V HN 0.352 8.700 8.190 0.263 0.000 0.425 133 K N 5.095 125.599 120.400 0.174 0.000 2.469 133 K HA -0.087 4.411 4.320 0.127 -0.102 0.274 133 K C 0.701 177.415 176.600 0.191 0.000 0.983 133 K CA 0.266 56.638 56.287 0.141 0.000 0.974 133 K CB -0.056 32.482 32.500 0.063 0.000 0.913 133 K HN 0.112 8.340 8.250 0.133 0.102 0.493 134 N N 2.101 120.884 118.700 0.138 0.000 2.106 134 N HA -0.309 4.530 4.740 0.166 0.000 0.188 134 N C -0.883 174.450 175.510 -0.295 0.000 1.029 134 N CA 2.675 55.734 53.050 0.015 0.000 0.848 134 N CB 1.298 39.852 38.487 0.112 0.000 1.007 134 N HN 0.197 8.657 8.380 0.133 0.000 0.423 135 S N -6.564 109.069 115.700 -0.112 0.000 2.540 135 S HA 0.225 4.603 4.470 -0.153 0.000 0.275 135 S C -0.976 173.601 174.600 -0.037 0.000 1.123 135 S CA -1.403 56.739 58.200 -0.097 0.000 0.907 135 S CB 3.042 66.208 63.200 -0.057 0.000 1.081 135 S HN -0.857 7.434 8.310 -0.033 0.000 0.476 136 D N 2.435 122.819 120.400 -0.026 0.000 2.084 136 D HA -0.205 4.440 4.640 0.009 0.000 0.196 136 D C 1.810 178.111 176.300 0.001 0.000 0.985 136 D CA 2.687 56.686 54.000 -0.001 0.000 0.826 136 D CB 0.020 40.824 40.800 0.006 0.000 0.978 136 D HN 0.364 8.713 8.370 -0.036 0.000 0.456 137 G N -1.535 107.264 108.800 -0.002 0.000 3.374 137 G HA2 0.018 3.979 3.960 0.001 0.000 0.252 137 G HA3 0.018 3.978 3.960 -0.001 0.000 0.252 137 G C -1.141 173.758 174.900 -0.002 0.000 1.326 137 G CA 0.051 45.151 45.100 -0.001 0.000 1.133 137 G HN 0.214 8.500 8.290 -0.006 0.000 0.528 138 S N -0.562 115.136 115.700 -0.002 0.000 2.661 138 S HA 0.226 4.695 4.470 -0.002 0.000 0.285 138 S C -1.213 173.387 174.600 -0.000 0.000 1.138 138 S CA -1.379 56.820 58.200 -0.001 0.000 0.855 138 S CB 3.181 66.381 63.200 -0.000 0.000 1.136 138 S HN -0.881 7.313 8.310 -0.001 0.116 0.484 139 D N -0.093 120.306 120.400 -0.002 0.000 2.348 139 D HA -0.017 4.619 4.640 -0.008 0.000 0.211 139 D C -0.196 176.107 176.300 0.005 0.000 0.998 139 D CA 0.840 54.837 54.000 -0.006 0.000 0.873 139 D CB 0.566 41.357 40.800 -0.015 0.000 0.925 139 D HN 0.201 8.569 8.370 -0.003 0.000 0.524 140 V N 0.968 120.892 119.914 0.017 0.000 2.400 140 V HA -0.184 4.116 4.120 0.039 -0.157 0.263 140 V C -1.926 174.208 176.094 0.067 0.000 1.026 140 V CA 0.601 62.925 62.300 0.040 0.000 1.077 140 V CB -0.299 31.548 31.823 0.040 0.000 1.054 140 V HN -0.493 7.649 8.190 0.012 0.056 0.477 141 c N 10.408 129.061 118.600 0.089 0.000 2.376 141 c HA 0.264 4.899 4.570 0.108 0.000 0.335 141 c C -1.823 172.383 174.090 0.192 0.000 1.229 141 c CA -1.821 54.571 56.329 0.103 0.000 1.867 141 c CB 1.955 44.469 42.510 0.006 0.000 2.319 141 c HN 0.289 8.687 8.230 0.088 -0.115 0.515 142 T N 7.366 121.992 114.554 0.120 0.000 2.876 142 T HA 0.354 4.869 4.350 0.274 0.000 0.289 142 T C -1.781 172.736 174.700 -0.304 0.000 1.014 142 T CA -0.778 61.304 62.100 -0.030 0.000 0.986 142 T CB 3.465 72.190 68.868 -0.238 0.000 1.021 142 T HN 0.422 8.749 8.240 0.146 0.000 0.458 143 L N 5.585 126.607 121.223 -0.336 0.000 2.264 143 L HA 0.284 4.647 4.340 -0.188 -0.136 0.289 143 L C -1.794 174.787 176.870 -0.482 0.000 1.044 143 L CA -0.743 53.894 54.840 -0.337 0.000 0.807 143 L CB 0.872 42.742 42.059 -0.316 0.000 1.192 143 L HN 0.414 8.599 8.230 -0.074 0.000 0.425 144 F N 5.604 125.442 119.950 -0.187 0.000 2.557 144 F HA 0.189 4.664 4.527 -0.087 0.000 0.336 144 F C -1.087 174.609 175.800 -0.172 0.000 1.058 144 F CA -1.057 56.845 58.000 -0.164 0.000 0.988 144 F CB 3.594 42.431 39.000 -0.271 0.000 1.275 144 F HN 0.187 8.440 8.300 -0.079 0.000 0.488 145 D N -0.165 120.304 120.400 0.114 0.000 2.350 145 D HA -0.009 4.587 4.640 -0.075 0.000 0.249 145 D C 0.494 176.823 176.300 0.048 0.000 1.119 145 D CA -0.416 53.595 54.000 0.019 0.000 0.886 145 D CB 1.883 42.700 40.800 0.029 0.000 1.195 145 D HN -0.210 8.282 8.370 0.202 0.000 0.437 146 A N 6.006 128.808 122.820 -0.030 0.000 1.873 146 A HA -0.209 4.129 4.320 0.030 0.000 0.215 146 A C 1.512 179.119 177.584 0.038 0.000 1.186 146 A CA 3.630 55.665 52.037 -0.004 0.000 0.616 146 A CB -0.161 18.800 19.000 -0.066 0.000 0.823 146 A HN 0.215 8.311 8.150 -0.090 0.000 0.442 147 A N -2.275 120.551 122.820 0.010 0.000 1.929 147 A HA -0.189 4.132 4.320 0.002 0.000 0.216 147 A C 1.874 179.466 177.584 0.015 0.000 1.176 147 A CA 2.591 54.632 52.037 0.006 0.000 0.628 147 A CB -0.701 18.294 19.000 -0.008 0.000 0.816 147 A HN -0.370 7.891 8.150 -0.009 -0.116 0.444 148 A N -1.085 121.758 122.820 0.038 0.000 1.897 148 A HA -0.148 4.178 4.320 0.010 0.000 0.215 148 A C 1.870 179.480 177.584 0.043 0.000 1.181 148 A CA 2.659 54.721 52.037 0.041 0.000 0.620 148 A CB -0.510 18.530 19.000 0.067 0.000 0.821 148 A HN -0.247 8.197 8.150 0.044 -0.267 0.443 149 F N -0.967 118.941 119.950 -0.071 0.000 2.163 149 F HA -0.269 4.137 4.527 -0.202 0.000 0.297 149 F C 1.424 177.152 175.800 -0.121 0.000 1.094 149 F CA 2.518 60.428 58.000 -0.150 0.000 1.290 149 F CB 0.536 39.420 39.000 -0.193 0.000 1.017 149 F HN -0.088 8.339 8.300 0.212 0.000 0.483 150 S N -0.032 115.664 115.700 -0.007 0.000 2.356 150 S HA -0.486 3.933 4.470 -0.084 0.000 0.223 150 S C 1.847 176.372 174.600 -0.125 0.000 1.032 150 S CA 4.451 62.612 58.200 -0.064 0.000 1.005 150 S CB 0.004 63.204 63.200 -0.000 0.000 0.867 150 S HN -0.131 8.234 8.310 0.092 0.000 0.449 151 R N 0.246 120.689 120.500 -0.095 0.000 2.092 151 R HA -0.268 4.024 4.340 -0.080 0.000 0.231 151 R C 2.013 178.231 176.300 -0.137 0.000 1.119 151 R CA 2.747 58.791 56.100 -0.092 0.000 0.970 151 R CB -0.720 29.544 30.300 -0.059 0.000 0.864 151 R HN -0.434 7.799 8.270 -0.061 0.000 0.440 152 L N 0.038 121.141 121.223 -0.199 0.000 2.042 152 L HA -0.346 3.888 4.340 -0.176 0.000 0.210 152 L C 1.687 178.376 176.870 -0.300 0.000 1.076 152 L CA 3.039 57.725 54.840 -0.256 0.000 0.749 152 L CB -0.018 41.834 42.059 -0.346 0.000 0.893 152 L HN -0.601 7.514 8.230 -0.191 0.000 0.432 153 V N -2.032 117.644 119.914 -0.397 0.000 2.343 153 V HA -0.519 3.406 4.120 -0.324 0.000 0.247 153 V C 2.336 178.323 176.094 -0.179 0.000 1.051 153 V CA 3.735 65.843 62.300 -0.319 0.000 1.036 153 V CB -0.230 31.397 31.823 -0.327 0.000 0.654 153 V HN -0.152 7.748 8.190 -0.483 0.000 0.451 154 G N -2.104 106.607 108.800 -0.147 0.000 2.432 154 G HA2 -0.274 3.801 3.960 -0.080 0.000 0.219 154 G HA3 -0.274 3.636 3.960 -0.083 0.000 0.219 154 G C 0.991 175.842 174.900 -0.082 0.000 1.135 154 G CA 1.684 46.727 45.100 -0.095 0.000 0.767 154 G HN -0.314 7.789 8.290 -0.167 0.086 0.550 155 E N 0.116 120.259 120.200 -0.095 0.000 2.418 155 E HA -0.063 4.251 4.350 -0.060 0.000 0.197 155 E C 0.689 177.246 176.600 -0.072 0.000 1.026 155 E CA -0.354 56.000 56.400 -0.076 0.000 0.862 155 E CB -0.166 29.488 29.700 -0.077 0.000 0.799 155 E HN -0.308 7.871 8.360 -0.118 0.110 0.518 156 G N -0.850 107.898 108.800 -0.087 0.000 2.160 156 G HA2 -0.445 3.538 3.960 -0.079 0.000 0.244 156 G HA3 -0.445 3.482 3.960 -0.056 0.000 0.244 156 G C -0.427 174.430 174.900 -0.072 0.000 1.022 156 G CA 0.421 45.477 45.100 -0.073 0.000 0.741 156 G HN -0.460 7.576 8.290 -0.108 0.189 0.508 157 L N 0.260 121.425 121.223 -0.097 0.000 2.439 157 L HA 0.363 4.668 4.340 -0.058 0.000 0.261 157 L C -1.028 175.793 176.870 -0.082 0.000 1.153 157 L CA -2.604 52.185 54.840 -0.085 0.000 0.808 157 L CB -0.371 41.627 42.059 -0.102 0.000 1.126 157 L HN -0.644 7.512 8.230 -0.125 0.000 0.460 158 P HA -0.041 4.384 4.420 0.007 0.000 0.275 158 P C -1.222 176.082 177.300 0.007 0.000 1.266 158 P CA -1.017 62.084 63.100 0.001 0.000 0.793 158 P CB 1.094 32.810 31.700 0.027 0.000 1.074 159 H N 0.767 119.832 119.070 -0.009 0.000 3.034 159 H HA -0.106 4.449 4.556 -0.001 0.000 0.324 159 H C 0.555 175.918 175.328 0.058 0.000 1.015 159 H CA 0.612 56.679 56.048 0.031 0.000 1.429 159 H CB 1.435 31.247 29.762 0.083 0.000 1.429 159 H HN 0.001 8.393 8.280 0.188 0.000 0.585 160 P HA -0.171 4.239 4.420 -0.017 0.000 0.216 160 P C -0.308 177.063 177.300 0.119 0.000 1.153 160 P CA 2.218 65.290 63.100 -0.046 0.000 0.858 160 P CB 0.456 32.141 31.700 -0.025 0.000 0.789 161 L N -5.030 116.359 121.223 0.276 0.000 2.084 161 L HA 0.041 4.523 4.340 0.237 0.000 0.202 161 L C 1.892 178.938 176.870 0.292 0.000 1.074 161 L CA 2.151 57.199 54.840 0.347 0.000 0.757 161 L CB 0.538 42.881 42.059 0.474 0.000 0.918 161 L HN -0.634 7.700 8.230 0.208 0.020 0.444 162 T N -4.065 110.717 114.554 0.380 0.000 3.010 162 T HA -0.038 4.394 4.350 0.137 0.000 0.257 162 T C 0.154 174.940 174.700 0.143 0.000 1.020 162 T CA -0.443 61.765 62.100 0.180 0.000 0.938 162 T CB 0.331 69.242 68.868 0.072 0.000 1.049 162 T HN -0.632 8.049 8.240 0.734 0.000 0.522 163 R N -2.561 118.058 120.500 0.199 0.000 3.875 163 R HA -0.359 4.281 4.340 0.141 -0.215 0.321 163 R C -1.120 175.240 176.300 0.100 0.000 1.196 163 R CA 1.401 57.579 56.100 0.131 0.000 0.868 163 R CB -2.932 27.416 30.300 0.081 0.000 1.333 163 R HN -0.438 7.926 8.270 0.306 0.089 0.522 164 E N -1.912 118.352 120.200 0.107 0.000 2.371 164 E HA 0.296 4.671 4.350 0.041 0.000 0.257 164 E C -1.621 175.025 176.600 0.076 0.000 1.134 164 E CA -2.396 54.037 56.400 0.056 0.000 0.919 164 E CB 0.466 30.164 29.700 -0.004 0.000 1.025 164 E HN -0.122 8.261 8.360 0.135 0.058 0.438 165 P HA 0.004 4.444 4.420 0.033 0.000 0.265 165 P C -1.300 176.037 177.300 0.061 0.000 1.222 165 P CA 0.206 63.330 63.100 0.040 0.000 0.767 165 P CB -0.251 31.464 31.700 0.024 0.000 0.801 166 I N 4.861 125.471 120.570 0.066 0.000 2.618 166 I HA -0.166 4.112 4.170 0.180 0.000 0.284 166 I C 0.061 176.210 176.117 0.054 0.000 1.146 166 I CA 0.979 62.333 61.300 0.090 0.000 1.425 166 I CB 0.238 38.227 38.000 -0.019 0.000 1.383 166 I HN -0.013 8.221 8.210 0.040 0.000 0.562 167 T N 6.242 120.849 114.554 0.089 0.000 2.812 167 T HA 0.133 4.509 4.350 0.043 0.000 0.294 167 T C -0.784 173.972 174.700 0.093 0.000 1.159 167 T CA -1.897 60.242 62.100 0.066 0.000 1.008 167 T CB 2.909 71.807 68.868 0.051 0.000 1.289 167 T HN -0.314 8.008 8.240 0.137 0.000 0.514 168 A N 1.071 123.933 122.820 0.071 0.000 2.067 168 A HA 0.095 4.475 4.320 0.100 0.000 0.217 168 A C 1.332 178.960 177.584 0.074 0.000 1.156 168 A CA 2.051 54.135 52.037 0.078 0.000 0.683 168 A CB -0.151 18.884 19.000 0.057 0.000 0.808 168 A HN 0.354 8.535 8.150 0.052 0.000 0.455 169 S N -0.634 115.103 115.700 0.061 0.000 2.399 169 S HA -0.189 4.308 4.470 0.046 0.000 0.231 169 S C 1.580 176.215 174.600 0.059 0.000 1.022 169 S CA 2.391 60.622 58.200 0.051 0.000 0.983 169 S CB 0.264 63.487 63.200 0.038 0.000 0.803 169 S HN -0.467 7.843 8.310 0.056 0.034 0.480 170 I N -7.401 113.216 120.570 0.078 0.000 2.761 170 I HA -0.014 4.194 4.170 0.062 0.000 0.261 170 I C -0.291 175.888 176.117 0.103 0.000 1.198 170 I CA 1.064 62.416 61.300 0.086 0.000 1.482 170 I CB 0.209 38.273 38.000 0.106 0.000 1.100 170 I HN -0.512 7.733 8.210 0.087 0.018 0.445 171 I N 0.949 121.588 120.570 0.115 0.000 2.505 171 I HA -0.225 4.015 4.170 0.117 0.000 0.287 171 I C -0.015 176.163 176.117 0.102 0.000 1.104 171 I CA 0.777 62.147 61.300 0.117 0.000 1.387 171 I CB -1.198 36.879 38.000 0.129 0.000 1.404 171 I HN -0.989 7.150 8.210 0.117 0.140 0.528 172 V N 4.079 124.061 119.914 0.114 0.000 3.155 172 V HA 0.480 4.646 4.120 0.077 0.000 0.313 172 V C -1.693 174.480 176.094 0.133 0.000 1.162 172 V CA -2.882 59.475 62.300 0.095 0.000 1.048 172 V CB 2.669 34.527 31.823 0.057 0.000 1.092 172 V HN -0.126 8.146 8.190 0.137 0.000 0.447 173 K N -1.576 118.882 120.400 0.096 0.000 2.140 173 K HA -0.040 4.363 4.320 0.139 0.000 0.237 173 K C 1.287 177.983 176.600 0.160 0.000 1.045 173 K CA -0.132 56.225 56.287 0.116 0.000 0.896 173 K CB 0.620 33.161 32.500 0.069 0.000 1.122 173 K HN 0.029 8.315 8.250 0.060 0.000 0.503 174 H N 1.214 120.315 119.070 0.052 0.000 2.357 174 H HA -0.281 4.482 4.556 0.346 0.000 0.301 174 H C 0.729 176.041 175.328 -0.026 0.000 1.082 174 H CA 4.054 60.120 56.048 0.030 0.000 1.342 174 H CB 0.709 30.343 29.762 -0.213 0.000 1.389 174 H HN 0.422 8.811 8.280 0.183 0.000 0.511 175 E N -1.328 118.854 120.200 -0.029 0.000 2.077 175 E HA -0.205 4.088 4.350 -0.095 0.000 0.193 175 E C 1.531 178.043 176.600 -0.146 0.000 0.989 175 E CA 1.734 58.090 56.400 -0.074 0.000 0.800 175 E CB -0.662 29.041 29.700 0.005 0.000 0.746 175 E HN 0.139 8.548 8.360 0.081 0.000 0.452 176 E N -1.713 118.413 120.200 -0.123 0.000 2.037 176 E HA -0.318 4.078 4.350 -0.097 -0.104 0.214 176 E C 0.548 176.996 176.600 -0.254 0.000 1.041 176 E CA 2.289 58.604 56.400 -0.142 0.000 0.872 176 E CB 0.003 29.648 29.700 -0.093 0.000 0.785 176 E HN -0.043 8.277 8.360 -0.067 0.000 0.476 177 c N -2.084 116.222 118.600 -0.490 0.000 2.281 177 c HA 0.186 4.721 4.570 -0.339 -0.168 0.336 177 c C 0.185 173.870 174.090 -0.676 0.000 1.217 177 c CA 0.558 56.475 56.329 -0.687 0.000 1.730 177 c CB -1.523 40.230 42.510 -1.262 0.000 2.338 177 c HN -0.586 7.328 8.230 -0.527 0.000 0.521 178 I N 1.249 121.695 120.570 -0.207 0.000 2.418 178 I HA 0.484 4.626 4.170 -0.046 0.000 0.287 178 I C -1.581 174.574 176.117 0.063 0.000 1.008 178 I CA -1.744 59.523 61.300 -0.055 0.000 1.104 178 I CB 2.516 40.458 38.000 -0.096 0.000 1.264 178 I HN 0.458 8.661 8.210 -0.136 -0.075 0.438 179 Y N 8.591 128.909 120.300 0.031 0.000 2.754 179 Y HA -0.241 3.932 4.550 -0.629 0.000 0.349 179 Y C -1.476 174.313 175.900 -0.186 0.000 1.179 179 Y CA 0.301 58.232 58.100 -0.282 0.000 1.538 179 Y CB -0.397 37.904 38.460 -0.265 0.000 1.200 179 Y HN 0.478 8.989 8.280 0.384 0.000 0.522 180 D N 9.498 129.527 120.400 -0.619 0.000 2.317 180 D HA 0.052 4.405 4.640 -0.479 0.000 0.234 180 D C -0.527 175.249 176.300 -0.874 0.000 1.112 180 D CA -0.657 52.996 54.000 -0.579 0.000 0.840 180 D CB 2.054 42.669 40.800 -0.309 0.000 1.078 180 D HN -0.289 7.790 8.370 -0.484 0.000 0.486 181 D N 6.085 125.964 120.400 -0.870 0.000 2.144 181 D HA -0.216 3.870 4.640 -0.924 0.000 0.199 181 D C 1.118 177.231 176.300 -0.311 0.000 0.984 181 D CA 2.891 56.502 54.000 -0.648 0.000 0.834 181 D CB 0.273 40.880 40.800 -0.322 0.000 0.955 181 D HN 0.600 8.561 8.370 -0.681 0.000 0.465 182 T N 0.463 114.869 114.554 -0.247 0.000 2.746 182 T HA -0.242 4.039 4.350 -0.115 0.000 0.267 182 T C 1.268 175.888 174.700 -0.134 0.000 1.039 182 T CA 2.717 64.727 62.100 -0.149 0.000 1.142 182 T CB -0.017 68.778 68.868 -0.122 0.000 0.866 182 T HN -0.554 7.592 8.240 -0.273 -0.071 0.444 183 R N -1.492 118.907 120.500 -0.168 0.000 2.127 183 R HA 0.056 4.342 4.340 -0.090 0.000 0.217 183 R C 1.252 177.483 176.300 -0.114 0.000 1.074 183 R CA -0.465 55.559 56.100 -0.126 0.000 0.991 183 R CB 0.078 30.302 30.300 -0.127 0.000 0.895 183 R HN -0.592 7.770 8.270 -0.221 -0.224 0.450 184 G N 0.512 109.209 108.800 -0.172 0.000 2.147 184 G HA2 -0.446 3.493 3.960 -0.036 0.000 0.244 184 G HA3 -0.446 3.503 3.960 -0.018 0.000 0.244 184 G C -1.361 173.525 174.900 -0.024 0.000 1.005 184 G CA 0.410 45.472 45.100 -0.064 0.000 0.713 184 G HN 0.221 8.220 8.290 -0.277 0.125 0.515 185 N N -2.196 116.416 118.700 -0.147 0.000 2.708 185 N HA 0.146 4.784 4.740 -0.171 0.000 0.257 185 N C -2.187 173.178 175.510 -0.242 0.000 1.373 185 N CA -0.538 52.424 53.050 -0.147 0.000 0.843 185 N CB 2.858 41.323 38.487 -0.036 0.000 1.503 185 N HN -0.704 7.503 8.380 -0.255 0.020 0.504 186 F N -0.525 119.439 119.950 0.022 0.000 2.444 186 F HA 0.110 4.690 4.527 -0.072 -0.096 0.360 186 F C -0.307 175.413 175.800 -0.134 0.000 1.106 186 F CA 0.392 58.337 58.000 -0.090 0.000 1.170 186 F CB -0.188 38.687 39.000 -0.208 0.000 1.113 186 F HN -0.300 8.058 8.300 0.097 0.000 0.521 187 I N 1.650 122.209 120.570 -0.019 0.000 2.676 187 I HA 0.211 4.360 4.170 -0.035 0.000 0.309 187 I C -0.002 176.072 176.117 -0.073 0.000 0.990 187 I CA -3.180 58.089 61.300 -0.052 0.000 1.168 187 I CB 1.916 39.869 38.000 -0.078 0.000 1.343 187 I HN 0.574 8.658 8.210 -0.037 0.104 0.482 188 I N 2.433 122.965 120.570 -0.063 0.000 2.396 188 I HA 0.158 4.369 4.170 -0.096 -0.098 0.292 188 I C 0.027 176.105 176.117 -0.065 0.000 0.999 188 I CA -1.978 59.281 61.300 -0.069 0.000 1.310 188 I CB 0.037 38.010 38.000 -0.046 0.000 1.404 188 I HN -0.005 8.175 8.210 -0.050 0.000 0.496 189 K N 8.285 128.642 120.400 -0.072 0.000 2.756 189 K HA 0.179 4.472 4.320 -0.045 0.000 0.218 189 K C -1.111 175.462 176.600 -0.044 0.000 1.057 189 K CA -0.768 55.485 56.287 -0.056 0.000 1.056 189 K CB 0.224 32.685 32.500 -0.066 0.000 1.235 189 K HN 0.223 8.314 8.250 -0.088 0.106 0.547 190 G N 2.877 111.659 108.800 -0.030 0.000 3.655 190 G HA2 -0.177 3.775 3.960 -0.013 0.000 0.219 190 G HA3 -0.177 3.871 3.960 -0.017 -0.098 0.219 190 G C -1.111 173.782 174.900 -0.012 0.000 0.933 190 G CA 0.437 45.526 45.100 -0.018 0.000 0.856 190 G HN 0.096 8.369 8.290 -0.029 0.000 0.523 191 N N 0.000 118.691 118.700 -0.015 0.000 1.763 191 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 191 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 191 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 191 N HN 0.000 8.385 8.380 -0.022 -0.018 0.667