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 2rq1_1_A DATA FIRST_RESID 79 DATA SEQUENCE GSHMDPAQLT EDITRYYLCL QLRQDIVAGR LPCSFATLAL LGSYTIQSEL DATA SEQUENCE GDYDPELHGV DYVSDFKLAP NQTKELEEKV MELHKSYRSM TPAQADLEFL DATA SEQUENCE ENAKKLSMY 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 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.898 3.960 -0.103 0.000 0.244 79 G C 0.000 174.747 174.900 -0.255 0.000 0.946 79 G CA 0.000 45.000 45.100 -0.166 0.000 0.502 80 S N 0.455 116.036 115.700 -0.199 0.000 3.098 80 S HA -0.081 4.373 4.470 -0.026 0.000 0.805 80 S C -0.771 173.666 174.600 -0.271 0.000 0.883 80 S CA 0.094 58.211 58.200 -0.138 0.000 1.384 80 S CB 0.355 63.505 63.200 -0.082 0.000 1.040 80 S HN 0.005 8.255 8.310 -0.100 0.000 0.525 81 H N 2.568 121.635 119.070 -0.004 0.000 2.501 81 H HA 0.052 4.605 4.556 -0.005 0.000 0.281 81 H C -0.181 175.144 175.328 -0.005 0.000 0.988 81 H CA 0.534 56.580 56.048 -0.005 0.000 1.232 81 H CB 0.696 30.455 29.762 -0.005 0.000 1.455 81 H HN 0.062 8.434 8.280 0.154 0.000 0.501 82 M N 1.816 121.489 119.600 0.121 0.000 2.242 82 M HA 0.039 4.553 4.480 0.058 0.000 0.344 82 M C -0.493 175.825 176.300 0.030 0.000 1.140 82 M CA 0.587 55.924 55.300 0.061 0.000 1.160 82 M CB 0.232 32.860 32.600 0.046 0.000 1.491 82 M HN -0.474 7.901 8.290 0.143 0.000 0.459 83 D N 2.596 123.008 120.400 0.019 0.000 2.478 83 D HA 0.269 4.912 4.640 0.005 0.000 0.240 83 D C -0.667 175.636 176.300 0.005 0.000 1.364 83 D CA -0.976 53.029 54.000 0.008 0.000 0.987 83 D CB 2.590 43.393 40.800 0.004 0.000 1.328 83 D HN -0.020 8.362 8.370 0.020 0.000 0.584 84 P HA 0.053 4.473 4.420 -0.000 0.000 0.234 84 P C -0.830 176.469 177.300 -0.002 0.000 1.167 84 P CA 0.829 63.929 63.100 0.000 0.000 0.763 84 P CB 0.246 31.946 31.700 -0.000 0.000 0.835 85 A N -3.406 119.412 122.820 -0.002 0.000 2.195 85 A HA 0.104 4.422 4.320 -0.005 0.000 0.210 85 A C 0.814 178.396 177.584 -0.004 0.000 1.165 85 A CA 0.306 52.341 52.037 -0.004 0.000 0.806 85 A CB 0.202 19.200 19.000 -0.004 0.000 0.847 85 A HN 0.137 8.216 8.150 -0.001 0.070 0.482 86 Q N -0.454 119.345 119.800 -0.001 0.000 2.620 86 Q HA -0.009 4.331 4.340 -0.001 0.000 0.333 86 Q C -0.365 175.634 176.000 -0.000 0.000 1.017 86 Q CA -0.351 55.452 55.803 0.000 0.000 0.962 86 Q CB -1.515 27.225 28.738 0.003 0.000 1.297 86 Q HN -0.454 7.656 8.270 -0.000 0.160 0.419 87 L N -4.682 116.538 121.223 -0.004 0.000 2.354 87 L HA 0.270 4.607 4.340 -0.005 0.000 0.212 87 L C 1.210 178.075 176.870 -0.009 0.000 1.091 87 L CA 1.882 56.718 54.840 -0.006 0.000 0.828 87 L CB 0.101 42.155 42.059 -0.009 0.000 0.973 87 L HN -0.683 7.447 8.230 -0.005 0.097 0.461 88 T N -0.230 114.316 114.554 -0.012 0.000 2.652 88 T HA -0.432 3.897 4.350 -0.035 0.000 0.267 88 T C 1.612 176.306 174.700 -0.011 0.000 1.039 88 T CA 4.688 66.776 62.100 -0.021 0.000 1.153 88 T CB -0.850 68.007 68.868 -0.019 0.000 0.863 88 T HN -0.222 8.012 8.240 -0.010 0.000 0.428 89 E N 0.672 120.873 120.200 0.003 0.000 2.219 89 E HA -0.419 3.943 4.350 0.020 0.000 0.198 89 E C 2.032 178.650 176.600 0.030 0.000 0.998 89 E CA 3.211 59.621 56.400 0.017 0.000 0.818 89 E CB -0.764 28.947 29.700 0.019 0.000 0.741 89 E HN 0.320 8.680 8.360 0.001 0.000 0.477 90 D N -0.068 120.346 120.400 0.024 0.000 2.103 90 D HA -0.142 4.527 4.640 0.049 0.000 0.199 90 D C 2.065 178.411 176.300 0.076 0.000 0.978 90 D CA 2.883 56.907 54.000 0.039 0.000 0.829 90 D CB -0.200 40.608 40.800 0.012 0.000 0.981 90 D HN -0.868 7.368 8.370 0.011 0.141 0.464 91 I N -0.705 119.884 120.570 0.032 0.000 2.163 91 I HA -0.441 3.791 4.170 0.104 0.000 0.243 91 I C 2.254 178.358 176.117 -0.022 0.000 1.085 91 I CA 3.043 64.343 61.300 -0.001 0.000 1.347 91 I CB -1.039 36.886 38.000 -0.125 0.000 1.044 91 I HN -0.158 7.986 8.210 0.004 0.068 0.408 92 T N 0.363 114.901 114.554 -0.026 0.000 2.674 92 T HA -0.376 3.937 4.350 -0.061 0.000 0.265 92 T C 1.617 176.371 174.700 0.090 0.000 1.039 92 T CA 4.479 66.579 62.100 -0.000 0.000 1.150 92 T CB 0.028 68.901 68.868 0.009 0.000 0.864 92 T HN 0.284 8.511 8.240 -0.023 0.000 0.427 93 R N 0.781 121.344 120.500 0.105 0.000 2.094 93 R HA -0.470 3.928 4.340 0.097 0.000 0.239 93 R C 1.814 178.222 176.300 0.180 0.000 1.137 93 R CA 3.999 60.173 56.100 0.123 0.000 0.943 93 R CB -0.133 30.232 30.300 0.108 0.000 0.850 93 R HN -0.273 8.047 8.270 0.083 0.000 0.433 94 Y N 0.171 120.529 120.300 0.098 0.000 2.053 94 Y HA -0.423 4.157 4.550 0.050 0.000 0.277 94 Y C 1.918 177.910 175.900 0.154 0.000 1.159 94 Y CA 2.884 61.056 58.100 0.120 0.000 1.125 94 Y CB -0.279 38.286 38.460 0.174 0.000 0.969 94 Y HN 0.015 8.488 8.280 0.322 0.000 0.492 95 Y N -2.826 117.413 120.300 -0.102 0.000 2.165 95 Y HA -0.416 3.928 4.550 -0.342 0.000 0.286 95 Y C 2.247 178.043 175.900 -0.173 0.000 1.155 95 Y CA 3.306 61.289 58.100 -0.195 0.000 1.164 95 Y CB -0.745 37.668 38.460 -0.078 0.000 0.978 95 Y HN -0.521 8.122 8.280 0.604 0.000 0.513 96 L N -0.583 120.669 121.223 0.048 0.000 1.971 96 L HA -0.486 3.776 4.340 -0.131 0.000 0.215 96 L C 1.753 178.564 176.870 -0.098 0.000 1.072 96 L CA 3.906 58.696 54.840 -0.083 0.000 0.758 96 L CB -0.699 41.303 42.059 -0.094 0.000 0.889 96 L HN 0.650 8.842 8.230 0.118 0.109 0.433 97 C N -1.777 117.486 119.300 -0.063 0.000 2.413 97 C HA -0.448 3.995 4.460 -0.028 0.000 0.276 97 C C 1.997 176.874 174.990 -0.188 0.000 1.248 97 C CA 3.821 62.763 59.018 -0.127 0.000 1.742 97 C CB -1.659 25.968 27.740 -0.187 0.000 2.017 97 C HN -0.086 8.130 8.230 -0.024 0.000 0.481 98 L N -0.684 120.393 121.223 -0.244 0.000 2.017 98 L HA -0.512 3.680 4.340 -0.246 0.000 0.208 98 L C 2.603 179.370 176.870 -0.172 0.000 1.073 98 L CA 3.437 58.113 54.840 -0.272 0.000 0.745 98 L CB -0.317 41.470 42.059 -0.454 0.000 0.894 98 L HN -0.380 7.605 8.230 -0.271 0.082 0.432 99 Q N -1.520 118.194 119.800 -0.144 0.000 2.046 99 Q HA -0.346 3.943 4.340 -0.086 0.000 0.200 99 Q C 2.921 178.893 176.000 -0.046 0.000 0.975 99 Q CA 3.406 59.157 55.803 -0.088 0.000 0.836 99 Q CB 0.337 29.032 28.738 -0.071 0.000 0.896 99 Q HN 0.124 8.301 8.270 -0.156 0.000 0.428 100 L N -0.517 120.685 121.223 -0.034 0.000 1.989 100 L HA -0.433 3.929 4.340 0.037 0.000 0.211 100 L C 1.959 178.898 176.870 0.115 0.000 1.071 100 L CA 3.504 58.383 54.840 0.065 0.000 0.749 100 L CB -0.208 41.965 42.059 0.189 0.000 0.890 100 L HN 0.551 8.738 8.230 -0.072 0.000 0.431 101 R N -2.508 118.031 120.500 0.064 0.000 2.152 101 R HA -0.471 3.931 4.340 0.104 0.000 0.232 101 R C 2.221 178.527 176.300 0.011 0.000 1.117 101 R CA 3.342 59.457 56.100 0.025 0.000 0.981 101 R CB -0.281 29.959 30.300 -0.100 0.000 0.870 101 R HN 0.108 8.269 8.270 0.001 0.109 0.451 102 Q N -1.265 118.526 119.800 -0.015 0.000 2.123 102 Q HA -0.219 4.110 4.340 -0.018 0.000 0.199 102 Q C 2.217 178.220 176.000 0.004 0.000 0.966 102 Q CA 3.183 58.975 55.803 -0.018 0.000 0.845 102 Q CB -0.360 28.352 28.738 -0.043 0.000 0.907 102 Q HN -0.309 7.810 8.270 -0.032 0.132 0.439 103 D N 0.845 121.254 120.400 0.016 0.000 2.144 103 D HA -0.187 4.464 4.640 0.018 0.000 0.200 103 D C 2.242 178.563 176.300 0.036 0.000 0.978 103 D CA 3.656 57.672 54.000 0.026 0.000 0.833 103 D CB -0.275 40.546 40.800 0.035 0.000 0.961 103 D HN -0.172 8.122 8.370 0.016 0.086 0.470 104 I N -0.514 120.087 120.570 0.052 0.000 2.163 104 I HA -0.371 3.831 4.170 0.053 0.000 0.240 104 I C 2.385 178.525 176.117 0.039 0.000 1.081 104 I CA 4.075 65.409 61.300 0.057 0.000 1.353 104 I CB -0.038 38.016 38.000 0.089 0.000 1.054 104 I HN -0.386 7.861 8.210 0.061 0.000 0.407 105 V N -1.609 118.325 119.914 0.033 0.000 2.469 105 V HA -0.340 3.795 4.120 0.024 0.000 0.251 105 V C 0.676 176.781 176.094 0.018 0.000 1.064 105 V CA 3.102 65.415 62.300 0.023 0.000 1.066 105 V CB -1.285 30.548 31.823 0.018 0.000 0.667 105 V HN -0.198 8.014 8.190 0.035 0.000 0.461 106 A N -2.132 120.697 122.820 0.016 0.000 2.251 106 A HA 0.088 4.414 4.320 0.011 0.000 0.209 106 A C 0.435 178.029 177.584 0.017 0.000 1.187 106 A CA 0.041 52.085 52.037 0.013 0.000 0.823 106 A CB 0.635 19.641 19.000 0.009 0.000 0.846 106 A HN -0.567 7.571 8.150 0.018 0.022 0.486 107 G N -1.401 107.413 108.800 0.022 0.000 2.221 107 G HA2 -0.339 3.683 3.960 0.028 0.000 0.265 107 G HA3 -0.339 3.634 3.960 0.022 0.000 0.265 107 G C 0.310 175.224 174.900 0.024 0.000 1.041 107 G CA 0.730 45.844 45.100 0.024 0.000 0.807 107 G HN -0.301 7.793 8.290 0.025 0.211 0.502 108 R N -1.182 119.333 120.500 0.025 0.000 2.313 108 R HA -0.102 4.251 4.340 0.022 0.000 0.199 108 R C -0.839 175.479 176.300 0.029 0.000 0.958 108 R CA 0.482 56.597 56.100 0.025 0.000 1.047 108 R CB 0.648 30.962 30.300 0.024 0.000 0.955 108 R HN 0.276 8.446 8.270 0.026 0.116 0.481 109 L N -0.955 120.286 121.223 0.031 0.000 2.526 109 L HA 0.415 4.773 4.340 0.030 0.000 0.263 109 L C -2.754 174.135 176.870 0.031 0.000 0.943 109 L CA -2.982 51.877 54.840 0.033 0.000 0.859 109 L CB 3.452 45.534 42.059 0.039 0.000 1.313 109 L HN -0.596 7.571 8.230 0.032 0.082 0.406 110 P HA 0.165 4.603 4.420 0.030 0.000 0.271 110 P C -1.661 175.658 177.300 0.031 0.000 1.233 110 P CA -0.129 62.988 63.100 0.029 0.000 0.764 110 P CB -0.138 31.577 31.700 0.025 0.000 0.825 111 C N 3.739 123.061 119.300 0.035 0.000 3.154 111 C HA 0.276 4.756 4.460 0.034 0.000 0.312 111 C C -0.870 174.150 174.990 0.051 0.000 1.349 111 C CA -1.855 57.186 59.018 0.038 0.000 1.518 111 C CB 1.915 29.676 27.740 0.034 0.000 1.934 111 C HN 0.066 8.318 8.230 0.037 0.000 0.462 112 S N 1.446 117.181 115.700 0.059 0.000 2.690 112 S HA 0.244 4.774 4.470 0.101 0.000 0.291 112 S C 0.141 174.813 174.600 0.121 0.000 1.138 112 S CA -0.739 57.518 58.200 0.095 0.000 1.013 112 S CB 1.373 64.628 63.200 0.093 0.000 1.053 112 S HN -0.207 8.132 8.310 0.049 0.000 0.539 113 F N 4.055 124.017 119.950 0.020 0.000 2.095 113 F HA -0.361 4.179 4.527 0.022 0.000 0.298 113 F C 0.594 176.407 175.800 0.022 0.000 1.104 113 F CA 3.233 61.244 58.000 0.019 0.000 1.232 113 F CB -0.233 38.774 39.000 0.011 0.000 0.987 113 F HN 0.396 8.869 8.300 0.289 0.000 0.475 114 A N -1.725 121.273 122.820 0.296 0.000 1.883 114 A HA -0.294 4.163 4.320 0.229 0.000 0.217 114 A C 1.775 179.378 177.584 0.031 0.000 1.186 114 A CA 3.756 55.897 52.037 0.174 0.000 0.624 114 A CB -1.570 17.529 19.000 0.166 0.000 0.822 114 A HN 0.296 8.657 8.150 0.353 0.000 0.444 115 T N 2.233 116.809 114.554 0.037 0.000 2.821 115 T HA -0.393 3.986 4.350 0.047 0.000 0.267 115 T C 1.830 176.528 174.700 -0.002 0.000 1.046 115 T CA 5.119 67.236 62.100 0.028 0.000 1.139 115 T CB -0.298 68.590 68.868 0.033 0.000 0.871 115 T HN -0.192 8.086 8.240 0.064 0.000 0.454 116 L N 1.061 122.247 121.223 -0.062 0.000 2.012 116 L HA -0.458 3.871 4.340 -0.019 0.000 0.210 116 L C 2.240 179.022 176.870 -0.148 0.000 1.073 116 L CA 3.468 58.248 54.840 -0.099 0.000 0.748 116 L CB -0.467 41.492 42.059 -0.168 0.000 0.891 116 L HN 0.079 8.203 8.230 -0.058 0.071 0.431 117 A N -1.770 120.878 122.820 -0.288 0.000 1.929 117 A HA -0.242 3.932 4.320 -0.243 0.000 0.216 117 A C 2.007 179.520 177.584 -0.118 0.000 1.176 117 A CA 2.800 54.680 52.037 -0.261 0.000 0.628 117 A CB -0.374 18.396 19.000 -0.384 0.000 0.816 117 A HN 0.124 8.044 8.150 -0.384 0.000 0.444 118 L N -0.123 121.062 121.223 -0.062 0.000 2.005 118 L HA -0.310 3.945 4.340 -0.143 0.000 0.207 118 L C 1.927 178.843 176.870 0.078 0.000 1.072 118 L CA 3.276 58.096 54.840 -0.033 0.000 0.744 118 L CB 0.338 42.439 42.059 0.071 0.000 0.895 118 L HN -0.032 8.078 8.230 -0.060 0.084 0.433 119 L N -3.284 118.059 121.223 0.200 0.000 2.131 119 L HA -0.433 4.293 4.340 0.644 0.000 0.210 119 L C 2.317 179.374 176.870 0.313 0.000 1.092 119 L CA 3.017 58.111 54.840 0.424 0.000 0.759 119 L CB -0.701 41.596 42.059 0.398 0.000 0.903 119 L HN 0.617 8.813 8.230 0.127 0.111 0.435 120 G N -2.012 106.861 108.800 0.122 0.000 2.404 120 G HA2 -0.322 3.663 3.960 0.040 0.000 0.214 120 G HA3 -0.322 3.645 3.960 0.011 0.000 0.214 120 G C 1.314 176.224 174.900 0.017 0.000 1.189 120 G CA 2.073 47.200 45.100 0.044 0.000 0.789 120 G HN -0.175 8.142 8.290 0.075 0.017 0.533 121 S N 3.773 119.460 115.700 -0.021 0.000 2.402 121 S HA -0.288 4.198 4.470 0.026 0.000 0.233 121 S C 2.126 176.695 174.600 -0.051 0.000 1.030 121 S CA 4.382 62.559 58.200 -0.038 0.000 1.003 121 S CB 0.019 63.161 63.200 -0.098 0.000 0.813 121 S HN 0.042 8.213 8.310 -0.043 0.113 0.477 122 Y N 0.487 120.822 120.300 0.058 0.000 2.184 122 Y HA -0.154 4.338 4.550 -0.097 0.000 0.290 122 Y C 2.236 178.072 175.900 -0.107 0.000 1.129 122 Y CA 2.699 60.782 58.100 -0.029 0.000 1.144 122 Y CB -0.647 37.843 38.460 0.049 0.000 0.995 122 Y HN -0.334 7.943 8.280 0.029 0.019 0.513 123 T N 2.518 117.093 114.554 0.034 0.000 2.788 123 T HA -0.377 3.866 4.350 -0.178 0.000 0.268 123 T C 1.777 176.354 174.700 -0.205 0.000 1.044 123 T CA 5.166 67.175 62.100 -0.152 0.000 1.139 123 T CB -0.205 68.518 68.868 -0.241 0.000 0.867 123 T HN -0.418 7.882 8.240 0.101 0.000 0.454 124 I N 0.887 121.342 120.570 -0.192 0.000 2.142 124 I HA -0.437 3.377 4.170 -0.594 0.000 0.240 124 I C 1.357 177.357 176.117 -0.195 0.000 1.078 124 I CA 3.173 64.313 61.300 -0.268 0.000 1.343 124 I CB -1.379 36.617 38.000 -0.007 0.000 1.046 124 I HN 0.447 8.584 8.210 -0.106 0.009 0.405 125 Q N -0.156 119.470 119.800 -0.290 0.000 2.135 125 Q HA -0.349 3.790 4.340 -0.533 -0.118 0.204 125 Q C 2.379 178.292 176.000 -0.144 0.000 0.981 125 Q CA 3.408 58.965 55.803 -0.410 0.000 0.856 125 Q CB -0.227 28.237 28.738 -0.457 0.000 0.902 125 Q HN -0.390 7.728 8.270 -0.253 0.000 0.425 126 S N -2.769 112.860 115.700 -0.119 0.000 2.436 126 S HA -0.101 4.334 4.470 -0.059 0.000 0.228 126 S C 1.953 176.507 174.600 -0.077 0.000 1.014 126 S CA 2.387 60.540 58.200 -0.079 0.000 0.950 126 S CB -0.202 62.957 63.200 -0.070 0.000 0.784 126 S HN -0.262 7.872 8.310 -0.126 0.101 0.504 127 E N 0.032 120.149 120.200 -0.139 0.000 2.086 127 E HA -0.072 4.251 4.350 -0.046 0.000 0.190 127 E C 1.046 177.618 176.600 -0.047 0.000 0.975 127 E CA 1.980 58.301 56.400 -0.131 0.000 0.813 127 E CB 0.579 30.041 29.700 -0.397 0.000 0.768 127 E HN -0.413 7.681 8.360 -0.195 0.149 0.457 128 L N -4.668 116.523 121.223 -0.053 0.000 2.766 128 L HA 0.213 4.588 4.340 0.059 0.000 0.242 128 L C 0.211 177.111 176.870 0.050 0.000 1.136 128 L CA -0.396 54.466 54.840 0.037 0.000 0.933 128 L CB 0.596 42.694 42.059 0.066 0.000 1.241 128 L HN 0.085 8.254 8.230 -0.102 0.000 0.522 129 G N -1.032 107.791 108.800 0.038 0.000 2.598 129 G HA2 -0.389 3.635 3.960 0.017 0.000 0.244 129 G HA3 -0.389 3.591 3.960 0.034 0.000 0.244 129 G C -2.106 172.876 174.900 0.137 0.000 1.302 129 G CA -0.532 44.597 45.100 0.047 0.000 0.903 129 G HN -0.649 7.520 8.290 -0.000 0.121 0.575 130 D N -1.501 118.971 120.400 0.121 0.000 2.419 130 D HA -0.153 4.639 4.640 0.253 0.000 0.236 130 D C -0.238 176.197 176.300 0.225 0.000 1.165 130 D CA 1.625 55.740 54.000 0.193 0.000 0.882 130 D CB 0.831 41.699 40.800 0.114 0.000 1.201 130 D HN -0.051 8.360 8.370 0.070 0.000 0.443 131 Y N 3.142 123.529 120.300 0.145 0.000 2.357 131 Y HA -0.176 4.254 4.550 -0.200 0.000 0.340 131 Y C -0.588 175.268 175.900 -0.074 0.000 1.260 131 Y CA 1.621 59.677 58.100 -0.074 0.000 1.425 131 Y CB 0.854 39.231 38.460 -0.137 0.000 1.326 131 Y HN 0.240 8.782 8.280 0.436 0.000 0.580 132 D N 3.812 123.832 120.400 -0.634 0.000 2.330 132 D HA 0.421 4.986 4.640 -0.124 0.000 0.249 132 D C -1.695 174.356 176.300 -0.415 0.000 1.306 132 D CA -1.542 52.246 54.000 -0.352 0.000 0.956 132 D CB 1.984 42.609 40.800 -0.291 0.000 1.261 132 D HN 0.114 7.517 8.370 -1.612 0.000 0.544 133 P HA -0.117 4.384 4.420 0.135 0.000 0.221 133 P C -0.061 177.003 177.300 -0.395 0.000 1.145 133 P CA 1.553 64.622 63.100 -0.051 0.000 0.795 133 P CB 0.328 32.084 31.700 0.093 0.000 0.775 134 E N -3.385 116.655 120.200 -0.267 0.000 2.204 134 E HA -0.220 3.967 4.350 -0.272 0.000 0.195 134 E C 0.860 177.302 176.600 -0.263 0.000 0.990 134 E CA 1.965 58.214 56.400 -0.251 0.000 0.821 134 E CB -0.856 28.758 29.700 -0.144 0.000 0.750 134 E HN 0.443 8.644 8.360 -0.185 0.048 0.477 135 L N -3.949 117.123 121.223 -0.251 0.000 2.408 135 L HA 0.004 4.277 4.340 -0.111 0.000 0.215 135 L C 0.278 177.111 176.870 -0.063 0.000 1.081 135 L CA 0.013 54.758 54.840 -0.159 0.000 0.840 135 L CB 0.827 42.786 42.059 -0.166 0.000 1.002 135 L HN -0.628 7.300 8.230 -0.281 0.133 0.468 136 H N -4.429 114.572 119.070 -0.115 0.000 3.770 136 H HA -0.399 4.171 4.556 0.023 0.000 0.267 136 H C -0.231 175.088 175.328 -0.015 0.000 0.747 136 H CA 0.251 56.285 56.048 -0.024 0.000 0.948 136 H CB -0.219 29.563 29.762 0.034 0.000 1.026 136 H HN -0.629 7.404 8.280 -0.264 0.088 0.629 137 G N -3.720 105.255 108.800 0.292 0.000 4.309 137 G HA2 -0.055 4.037 3.960 0.221 0.000 0.201 137 G HA3 -0.055 4.173 3.960 0.446 0.000 0.201 137 G C -0.653 174.457 174.900 0.350 0.000 1.024 137 G CA 0.462 45.764 45.100 0.337 0.000 1.007 137 G HN 0.351 8.834 8.290 0.321 0.000 0.348 138 V N -0.055 120.126 119.914 0.445 0.000 0.588 138 V HA -0.577 3.634 4.120 0.152 0.000 0.092 138 V C -0.645 175.401 176.094 -0.079 0.000 1.830 138 V CA 3.597 65.984 62.300 0.145 0.000 3.401 138 V CB -1.042 30.812 31.823 0.053 0.000 0.689 138 V HN 0.079 8.684 8.190 0.691 0.000 0.712 139 D N 0.043 120.433 120.400 -0.017 0.000 2.561 139 D HA 0.116 4.661 4.640 -0.158 0.000 0.232 139 D C 1.026 177.300 176.300 -0.044 0.000 1.198 139 D CA 0.535 54.487 54.000 -0.080 0.000 0.826 139 D CB -0.289 40.498 40.800 -0.023 0.000 0.992 139 D HN 0.151 8.505 8.370 0.064 0.054 0.490 140 Y N -3.040 117.309 120.300 0.082 0.000 2.314 140 Y HA -0.126 4.465 4.550 0.069 0.000 0.293 140 Y C 0.910 176.911 175.900 0.169 0.000 1.129 140 Y CA 0.637 58.801 58.100 0.106 0.000 1.201 140 Y CB -0.927 37.603 38.460 0.117 0.000 0.999 140 Y HN -0.239 7.829 8.280 -0.185 0.100 0.541 141 V N 0.140 119.888 119.914 -0.277 0.000 2.867 141 V HA -0.426 3.911 4.120 0.361 0.000 0.260 141 V C 1.956 178.100 176.094 0.084 0.000 1.099 141 V CA 2.849 65.158 62.300 0.015 0.000 1.122 141 V CB -0.879 30.837 31.823 -0.178 0.000 0.708 141 V HN -0.077 7.530 8.190 -0.938 0.021 0.490 142 S N -0.280 115.419 115.700 -0.001 0.000 2.500 142 S HA -0.191 4.275 4.470 -0.007 0.000 0.239 142 S C 0.710 175.290 174.600 -0.033 0.000 0.989 142 S CA 2.641 60.835 58.200 -0.010 0.000 0.951 142 S CB -0.345 62.840 63.200 -0.025 0.000 0.759 142 S HN -0.527 7.591 8.310 -0.048 0.164 0.523 143 D N -0.332 120.029 120.400 -0.065 0.000 2.289 143 D HA -0.018 4.488 4.640 -0.223 0.000 0.207 143 D C -0.395 175.616 176.300 -0.483 0.000 0.966 143 D CA 1.956 55.773 54.000 -0.304 0.000 0.868 143 D CB 1.025 41.551 40.800 -0.457 0.000 0.943 143 D HN -0.466 7.749 8.370 0.032 0.174 0.514 144 F N -0.654 119.319 119.950 0.038 0.000 2.402 144 F HA 0.117 4.654 4.527 0.018 0.000 0.355 144 F C -1.007 174.798 175.800 0.008 0.000 1.123 144 F CA -1.326 56.691 58.000 0.027 0.000 1.021 144 F CB 1.472 40.503 39.000 0.052 0.000 1.160 144 F HN -0.636 7.615 8.300 0.172 0.152 0.451 145 K N 5.291 125.772 120.400 0.134 0.000 2.278 145 K HA -0.054 4.300 4.320 0.058 0.000 0.289 145 K C -0.750 175.896 176.600 0.076 0.000 1.080 145 K CA 0.238 56.569 56.287 0.074 0.000 0.934 145 K CB -0.945 31.576 32.500 0.034 0.000 1.093 145 K HN 0.396 8.712 8.250 0.111 0.000 0.459 146 L N 1.176 122.437 121.223 0.063 0.000 2.446 146 L HA -0.086 4.282 4.340 0.047 0.000 0.219 146 L C -1.202 175.679 176.870 0.019 0.000 1.116 146 L CA 0.466 55.330 54.840 0.038 0.000 0.844 146 L CB 0.651 42.721 42.059 0.018 0.000 0.970 146 L HN -0.262 8.004 8.230 0.060 0.000 0.457 147 A N -6.696 116.134 122.820 0.016 0.000 2.522 147 A HA 0.220 4.551 4.320 0.018 0.000 0.291 147 A C -2.201 175.391 177.584 0.014 0.000 1.039 147 A CA -1.161 50.883 52.037 0.012 0.000 0.643 147 A CB 0.815 19.813 19.000 -0.003 0.000 1.310 147 A HN -0.952 7.176 8.150 0.021 0.035 0.436 148 P HA -0.088 4.339 4.420 0.013 0.000 0.217 148 P C -0.218 177.093 177.300 0.017 0.000 1.154 148 P CA 0.882 63.992 63.100 0.016 0.000 0.841 148 P CB 0.435 32.145 31.700 0.017 0.000 0.788 149 N N -0.268 118.446 118.700 0.023 0.000 3.194 149 N HA 0.146 4.901 4.740 0.025 0.000 0.271 149 N C -1.492 174.040 175.510 0.036 0.000 1.308 149 N CA -0.607 52.461 53.050 0.030 0.000 1.042 149 N CB -0.370 38.140 38.487 0.039 0.000 1.310 149 N HN -0.083 8.311 8.380 0.024 0.000 0.502 150 Q N 1.723 121.538 119.800 0.025 0.000 2.295 150 Q HA 0.012 4.365 4.340 0.022 0.000 0.259 150 Q C -1.034 174.987 176.000 0.036 0.000 0.976 150 Q CA 0.339 56.156 55.803 0.023 0.000 0.923 150 Q CB 0.706 29.450 28.738 0.009 0.000 1.185 150 Q HN -0.083 8.198 8.270 0.019 0.000 0.410 151 T N 1.546 116.138 114.554 0.064 0.000 2.940 151 T HA 0.396 4.772 4.350 0.042 0.000 0.288 151 T C 0.343 175.085 174.700 0.071 0.000 1.045 151 T CA -2.397 59.743 62.100 0.068 0.000 1.018 151 T CB 2.418 71.339 68.868 0.089 0.000 1.151 151 T HN -0.056 8.234 8.240 0.083 0.000 0.529 152 K N 1.421 121.850 120.400 0.050 0.000 2.127 152 K HA -0.369 4.141 4.320 0.021 -0.178 0.208 152 K C 2.348 178.994 176.600 0.077 0.000 1.047 152 K CA 3.786 60.097 56.287 0.039 0.000 0.927 152 K CB -0.127 32.385 32.500 0.020 0.000 0.716 152 K HN 0.505 8.778 8.250 0.038 0.000 0.450 153 E N -1.032 119.244 120.200 0.127 0.000 2.017 153 E HA -0.314 4.117 4.350 0.136 0.000 0.193 153 E C 2.140 179.002 176.600 0.436 0.000 0.997 153 E CA 3.065 59.599 56.400 0.222 0.000 0.804 153 E CB -0.488 29.289 29.700 0.127 0.000 0.757 153 E HN -0.660 7.746 8.360 0.108 0.019 0.448 154 L N -0.007 121.474 121.223 0.429 0.000 2.042 154 L HA -0.348 3.762 4.340 -0.384 0.000 0.210 154 L C 1.712 178.570 176.870 -0.021 0.000 1.076 154 L CA 3.338 58.176 54.840 -0.004 0.000 0.749 154 L CB -0.200 41.791 42.059 -0.113 0.000 0.893 154 L HN -0.742 7.747 8.230 0.432 0.000 0.432 155 E N -0.884 119.328 120.200 0.021 0.000 2.038 155 E HA -0.571 3.754 4.350 -0.041 0.000 0.195 155 E C 2.400 178.989 176.600 -0.019 0.000 1.000 155 E CA 3.508 59.897 56.400 -0.020 0.000 0.803 155 E CB -0.341 29.343 29.700 -0.027 0.000 0.750 155 E HN 0.464 8.751 8.360 0.057 0.107 0.448 156 E N -1.207 119.004 120.200 0.018 0.000 2.049 156 E HA -0.349 3.993 4.350 -0.013 0.000 0.198 156 E C 2.521 179.131 176.600 0.017 0.000 1.007 156 E CA 3.175 59.583 56.400 0.014 0.000 0.809 156 E CB -0.276 29.445 29.700 0.034 0.000 0.749 156 E HN 0.191 8.459 8.360 0.043 0.118 0.450 157 K N -0.926 119.509 120.400 0.059 0.000 2.152 157 K HA -0.247 4.090 4.320 0.029 0.000 0.206 157 K C 2.807 179.390 176.600 -0.029 0.000 1.048 157 K CA 2.818 59.126 56.287 0.036 0.000 0.933 157 K CB -0.423 32.138 32.500 0.101 0.000 0.721 157 K HN -0.283 8.039 8.250 0.119 0.000 0.447 158 V N 0.542 120.439 119.914 -0.029 0.000 2.270 158 V HA -0.375 3.731 4.120 -0.023 0.000 0.245 158 V C 2.416 178.549 176.094 0.065 0.000 1.043 158 V CA 3.928 66.226 62.300 -0.004 0.000 1.014 158 V CB 0.044 31.866 31.823 -0.001 0.000 0.645 158 V HN -0.404 7.635 8.190 -0.028 0.135 0.447 159 M N -1.083 118.546 119.600 0.047 0.000 2.175 159 M HA -0.301 4.341 4.480 0.270 0.000 0.264 159 M C 2.592 178.890 176.300 -0.004 0.000 1.063 159 M CA 4.007 59.367 55.300 0.101 0.000 1.119 159 M CB -0.053 32.576 32.600 0.048 0.000 1.377 159 M HN -0.370 7.918 8.290 -0.005 0.000 0.415 160 E N 0.352 120.525 120.200 -0.046 0.000 2.023 160 E HA -0.331 3.952 4.350 -0.113 0.000 0.196 160 E C 2.685 179.185 176.600 -0.166 0.000 1.003 160 E CA 3.701 60.043 56.400 -0.098 0.000 0.809 160 E CB 0.066 29.724 29.700 -0.071 0.000 0.755 160 E HN 0.215 8.452 8.360 -0.028 0.106 0.449 161 L N -2.161 118.944 121.223 -0.196 0.000 2.079 161 L HA -0.418 3.589 4.340 -0.554 0.000 0.210 161 L C 1.901 178.452 176.870 -0.533 0.000 1.081 161 L CA 2.967 57.538 54.840 -0.449 0.000 0.752 161 L CB -0.210 41.630 42.059 -0.364 0.000 0.896 161 L HN -0.236 7.918 8.230 -0.127 0.000 0.433 162 H N -0.123 118.822 119.070 -0.208 0.000 2.290 162 H HA -0.392 4.297 4.556 0.220 0.000 0.298 162 H C 2.913 178.214 175.328 -0.046 0.000 1.087 162 H CA 3.228 59.283 56.048 0.013 0.000 1.291 162 H CB 0.250 30.077 29.762 0.108 0.000 1.369 162 H HN -0.431 7.863 8.280 0.042 0.011 0.492 163 K N -2.957 117.441 120.400 -0.005 0.000 2.217 163 K HA -0.186 4.127 4.320 -0.012 0.000 0.202 163 K C 0.894 177.439 176.600 -0.091 0.000 1.051 163 K CA 2.235 58.443 56.287 -0.133 0.000 0.952 163 K CB 0.147 32.403 32.500 -0.407 0.000 0.736 163 K HN -0.416 7.784 8.250 -0.084 0.000 0.453 164 S N -1.922 113.659 115.700 -0.199 0.000 2.442 164 S HA -0.210 4.179 4.470 -0.135 0.000 0.236 164 S C 0.663 175.169 174.600 -0.158 0.000 1.007 164 S CA 1.721 59.786 58.200 -0.226 0.000 0.965 164 S CB 0.226 63.218 63.200 -0.347 0.000 0.773 164 S HN -0.341 7.604 8.310 -0.247 0.217 0.504 165 Y N 0.932 121.246 120.300 0.024 0.000 2.436 165 Y HA -0.067 4.504 4.550 0.035 0.000 0.336 165 Y C 1.044 176.974 175.900 0.049 0.000 1.049 165 Y CA 0.118 58.240 58.100 0.037 0.000 1.294 165 Y CB -0.627 37.855 38.460 0.036 0.000 1.179 165 Y HN -0.800 7.328 8.280 -0.196 0.035 0.520 166 R N 4.581 125.205 120.500 0.207 0.000 3.213 166 R HA -0.080 4.325 4.340 0.107 0.000 0.188 166 R C 1.004 177.376 176.300 0.121 0.000 0.931 166 R CA -0.224 55.953 56.100 0.128 0.000 1.218 166 R CB 0.343 30.700 30.300 0.095 0.000 0.742 166 R HN 0.307 8.713 8.270 0.227 0.000 0.484 167 S N 0.983 116.732 115.700 0.082 0.000 3.944 167 S HA -0.163 4.351 4.470 0.073 0.000 0.215 167 S C -0.626 174.005 174.600 0.053 0.000 1.220 167 S CA 0.986 59.224 58.200 0.065 0.000 0.950 167 S CB -1.401 61.827 63.200 0.045 0.000 1.615 167 S HN 0.152 8.505 8.310 0.071 0.000 0.466 168 M N 4.243 123.878 119.600 0.059 0.000 2.274 168 M HA 0.081 4.569 4.480 0.014 0.000 0.344 168 M C -1.161 175.141 176.300 0.005 0.000 1.161 168 M CA -0.032 55.280 55.300 0.020 0.000 1.126 168 M CB 1.782 34.377 32.600 -0.009 0.000 1.522 168 M HN -0.067 8.233 8.290 0.087 0.042 0.461 169 T N 0.698 115.244 114.554 -0.014 0.000 2.918 169 T HA 0.430 4.776 4.350 -0.007 0.000 0.283 169 T C -0.470 174.212 174.700 -0.030 0.000 1.001 169 T CA -3.756 58.334 62.100 -0.016 0.000 1.041 169 T CB 0.222 69.080 68.868 -0.017 0.000 1.028 169 T HN -0.097 8.131 8.240 -0.020 0.000 0.511 170 P HA -0.286 4.114 4.420 -0.034 0.000 0.214 170 P C 1.451 178.727 177.300 -0.040 0.000 1.163 170 P CA 2.724 65.805 63.100 -0.031 0.000 0.889 170 P CB -0.384 31.302 31.700 -0.022 0.000 0.790 171 A N -4.427 118.373 122.820 -0.033 0.000 1.948 171 A HA -0.222 4.221 4.320 -0.028 -0.139 0.220 171 A C 2.641 180.191 177.584 -0.057 0.000 1.177 171 A CA 3.125 55.142 52.037 -0.034 0.000 0.636 171 A CB -0.830 18.156 19.000 -0.023 0.000 0.815 171 A HN 0.261 8.395 8.150 -0.027 0.000 0.449 172 Q N -1.433 118.326 119.800 -0.069 0.000 2.096 172 Q HA -0.365 3.915 4.340 -0.100 0.000 0.204 172 Q C 2.301 178.197 176.000 -0.174 0.000 0.982 172 Q CA 3.462 59.201 55.803 -0.106 0.000 0.850 172 Q CB -0.446 28.236 28.738 -0.093 0.000 0.901 172 Q HN -0.044 8.088 8.270 -0.054 0.105 0.422 173 A N -0.385 122.348 122.820 -0.144 0.000 1.873 173 A HA -0.342 3.823 4.320 -0.259 0.000 0.215 173 A C 1.620 179.118 177.584 -0.144 0.000 1.186 173 A CA 3.141 55.084 52.037 -0.157 0.000 0.616 173 A CB -0.907 18.056 19.000 -0.063 0.000 0.823 173 A HN -0.503 7.499 8.150 -0.102 0.087 0.442 174 D N -0.567 119.787 120.400 -0.076 0.000 2.123 174 D HA -0.292 4.346 4.640 -0.003 0.000 0.196 174 D C 2.408 178.696 176.300 -0.020 0.000 0.992 174 D CA 3.783 57.768 54.000 -0.025 0.000 0.833 174 D CB -0.244 40.551 40.800 -0.009 0.000 0.954 174 D HN -0.299 8.030 8.370 -0.069 0.000 0.455 175 L N -0.807 120.371 121.223 -0.074 0.000 2.156 175 L HA -0.256 4.065 4.340 -0.032 0.000 0.208 175 L C 1.596 178.370 176.870 -0.160 0.000 1.095 175 L CA 2.573 57.365 54.840 -0.081 0.000 0.770 175 L CB -0.197 41.814 42.059 -0.081 0.000 0.914 175 L HN 0.219 8.388 8.230 -0.089 0.008 0.439 176 E N 0.090 120.094 120.200 -0.327 0.000 2.031 176 E HA -0.396 3.662 4.350 -0.488 0.000 0.193 176 E C 2.604 178.945 176.600 -0.432 0.000 0.994 176 E CA 3.288 59.303 56.400 -0.642 0.000 0.800 176 E CB -0.357 28.371 29.700 -1.619 0.000 0.752 176 E HN -0.160 7.882 8.360 -0.318 0.127 0.447 177 F N 0.767 120.491 119.950 -0.376 0.000 2.163 177 F HA -0.229 4.276 4.527 -0.038 0.000 0.297 177 F C 1.482 177.254 175.800 -0.046 0.000 1.094 177 F CA 3.387 61.323 58.000 -0.108 0.000 1.290 177 F CB 0.408 39.398 39.000 -0.017 0.000 1.017 177 F HN -0.489 7.737 8.300 -0.122 0.000 0.483 178 L N -1.778 119.525 121.223 0.134 0.000 2.046 178 L HA -0.518 3.890 4.340 0.112 0.000 0.208 178 L C 2.042 178.898 176.870 -0.024 0.000 1.077 178 L CA 3.238 58.129 54.840 0.084 0.000 0.747 178 L CB -0.599 41.537 42.059 0.128 0.000 0.896 178 L HN -0.322 8.026 8.230 0.197 0.000 0.432 179 E N -1.324 118.837 120.200 -0.064 0.000 2.150 179 E HA -0.330 3.994 4.350 -0.044 0.000 0.193 179 E C 2.585 179.127 176.600 -0.097 0.000 0.985 179 E CA 2.976 59.333 56.400 -0.072 0.000 0.814 179 E CB -0.372 29.278 29.700 -0.084 0.000 0.752 179 E HN 0.337 8.535 8.360 -0.073 0.118 0.466 180 N N -0.448 118.162 118.700 -0.151 0.000 2.135 180 N HA -0.237 4.450 4.740 -0.088 0.000 0.186 180 N C 1.992 177.394 175.510 -0.181 0.000 1.027 180 N CA 3.140 56.101 53.050 -0.148 0.000 0.849 180 N CB 0.405 38.806 38.487 -0.142 0.000 1.002 180 N HN -0.466 7.682 8.380 -0.181 0.123 0.425 181 A N -0.325 122.310 122.820 -0.309 0.000 1.933 181 A HA -0.264 3.934 4.320 -0.204 0.000 0.218 181 A C 1.732 179.302 177.584 -0.024 0.000 1.175 181 A CA 3.170 55.083 52.037 -0.208 0.000 0.628 181 A CB -0.591 18.221 19.000 -0.313 0.000 0.814 181 A HN 0.525 8.292 8.150 -0.458 0.109 0.444 182 K N -3.054 117.332 120.400 -0.023 0.000 2.155 182 K HA -0.246 3.949 4.320 -0.208 0.000 0.203 182 K C 2.391 178.928 176.600 -0.104 0.000 1.052 182 K CA 2.765 58.996 56.287 -0.093 0.000 0.948 182 K CB -0.048 32.418 32.500 -0.057 0.000 0.728 182 K HN -0.217 7.996 8.250 -0.039 0.013 0.448 183 K N -2.362 117.992 120.400 -0.077 0.000 2.288 183 K HA -0.195 4.088 4.320 -0.062 0.000 0.201 183 K C 1.356 177.922 176.600 -0.056 0.000 1.048 183 K CA 2.144 58.394 56.287 -0.062 0.000 0.956 183 K CB -0.001 32.470 32.500 -0.049 0.000 0.746 183 K HN -0.588 7.498 8.250 -0.078 0.118 0.461 184 L N -3.751 117.436 121.223 -0.060 0.000 2.554 184 L HA 0.067 4.387 4.340 -0.034 0.000 0.225 184 L C -0.231 176.612 176.870 -0.046 0.000 1.104 184 L CA 0.302 55.117 54.840 -0.043 0.000 0.866 184 L CB 0.428 42.465 42.059 -0.037 0.000 1.047 184 L HN -0.631 7.405 8.230 -0.070 0.152 0.468 185 S N -2.991 112.662 115.700 -0.078 0.000 3.812 185 S HA -0.360 3.997 4.470 -0.187 0.000 0.341 185 S C 0.153 174.724 174.600 -0.047 0.000 1.057 185 S CA 0.881 59.018 58.200 -0.105 0.000 1.015 185 S CB -1.758 61.395 63.200 -0.079 0.000 0.893 185 S HN -0.341 7.752 8.310 -0.094 0.161 0.476 186 M N -1.460 118.153 119.600 0.022 0.000 2.229 186 M HA -0.247 4.275 4.480 0.070 0.000 0.264 186 M C 0.182 176.607 176.300 0.209 0.000 1.063 186 M CA 3.060 58.434 55.300 0.123 0.000 1.114 186 M CB 0.459 33.158 32.600 0.166 0.000 1.387 186 M HN -0.520 7.778 8.290 0.015 0.000 0.420 187 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 187 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 187 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 187 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 187 Y HN 0.000 8.271 8.280 0.016 0.019 0.758