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 1lkk_1_A DATA FIRST_RESID 122 DATA SEQUENCE LEPEPWFFKN LSRKDAERQL LAPGNTHGSF LIRESESTAG SFSLSVRDFD DATA SEQUENCE QNQGEVVKHY KIRNLDNGGF YISPRITFPG LHELVRHYTN ASDGLCTRLS DATA SEQUENCE RPCQT 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 122 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 122 L C 0.000 176.855 176.870 -0.025 0.000 1.165 122 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 122 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 123 E N 2.098 122.272 120.200 -0.042 0.000 2.149 123 E HA -0.176 4.130 4.350 -0.074 0.000 0.191 123 E C -1.696 174.850 176.600 -0.091 0.000 1.384 123 E CA -0.250 56.111 56.400 -0.065 0.000 0.698 123 E CB -0.726 28.941 29.700 -0.056 0.000 1.086 123 E HN 0.157 8.493 8.360 -0.040 0.000 0.338 124 P HA -0.048 4.324 4.420 -0.081 0.000 0.267 124 P C -0.486 176.661 177.300 -0.254 0.000 1.200 124 P CA 0.243 63.278 63.100 -0.109 0.000 0.772 124 P CB 0.514 32.183 31.700 -0.052 0.000 0.855 125 E N 1.196 121.131 120.200 -0.442 0.000 2.422 125 E HA -0.056 4.006 4.350 -0.480 0.000 0.260 125 E C 0.553 176.782 176.600 -0.617 0.000 1.108 125 E CA -0.623 55.365 56.400 -0.687 0.000 0.943 125 E CB -0.863 27.945 29.700 -1.486 0.000 0.961 125 E HN 0.137 8.217 8.360 -0.467 0.000 0.443 126 P HA -0.171 4.110 4.420 -0.232 0.000 0.219 126 P C -0.959 176.275 177.300 -0.110 0.000 1.146 126 P CA 1.890 64.848 63.100 -0.237 0.000 0.808 126 P CB 0.309 31.942 31.700 -0.111 0.000 0.779 127 W N -8.340 112.958 121.300 -0.004 0.000 3.139 127 W HA -0.047 4.581 4.660 -0.053 0.000 0.260 127 W C -1.538 175.137 176.519 0.260 0.000 1.312 127 W CA -2.579 54.757 57.345 -0.015 0.000 1.606 127 W CB -0.236 29.079 29.460 -0.243 0.000 1.118 127 W HN -0.684 7.063 8.180 -0.661 0.036 0.675 128 F N 3.418 123.323 119.950 -0.075 0.000 2.391 128 F HA 0.459 5.373 4.527 0.380 -0.159 0.359 128 F C -1.392 174.388 175.800 -0.033 0.000 1.122 128 F CA -1.613 56.403 58.000 0.026 0.000 1.120 128 F CB 0.853 39.643 39.000 -0.349 0.000 1.142 128 F HN -0.479 7.511 8.300 -0.234 0.169 0.483 129 F N 9.750 129.378 119.950 -0.538 0.000 2.449 129 F HA 0.280 4.568 4.527 -0.398 0.000 0.344 129 F C 0.036 175.474 175.800 -0.603 0.000 1.180 129 F CA -1.593 56.138 58.000 -0.447 0.000 1.209 129 F CB -0.146 38.745 39.000 -0.181 0.000 1.440 129 F HN 0.799 9.087 8.300 -0.020 0.000 0.526 130 K N 3.482 123.381 120.400 -0.834 0.000 2.032 130 K HA -0.443 3.366 4.320 -0.852 0.000 0.218 130 K C 0.503 177.027 176.600 -0.127 0.000 1.054 130 K CA 3.606 59.538 56.287 -0.593 0.000 0.941 130 K CB -0.035 32.305 32.500 -0.268 0.000 0.720 130 K HN 0.393 8.103 8.250 -0.901 0.000 0.449 131 N N -4.632 114.024 118.700 -0.074 0.000 2.230 131 N HA -0.036 4.714 4.740 0.016 0.000 0.202 131 N C -0.515 175.006 175.510 0.018 0.000 1.119 131 N CA -0.335 52.714 53.050 -0.003 0.000 0.851 131 N CB -0.099 38.387 38.487 -0.002 0.000 0.990 131 N HN -0.071 8.242 8.380 -0.111 0.000 0.497 132 L N 2.103 123.349 121.223 0.039 0.000 2.367 132 L HA 0.098 4.467 4.340 0.049 0.000 0.275 132 L C -0.760 176.129 176.870 0.032 0.000 1.129 132 L CA 0.037 54.910 54.840 0.055 0.000 0.839 132 L CB 1.398 43.518 42.059 0.101 0.000 1.133 132 L HN -0.916 7.269 8.230 0.033 0.065 0.453 133 S N 3.208 118.917 115.700 0.016 0.000 2.608 133 S HA -0.018 4.452 4.470 -0.000 0.000 0.261 133 S C 0.792 175.387 174.600 -0.008 0.000 1.314 133 S CA -0.385 57.816 58.200 0.000 0.000 0.992 133 S CB 1.533 64.729 63.200 -0.006 0.000 0.935 133 S HN 0.048 8.367 8.310 0.017 0.000 0.564 134 R N 2.307 122.781 120.500 -0.043 0.000 2.083 134 R HA -0.376 3.921 4.340 -0.072 0.000 0.237 134 R C 2.253 178.540 176.300 -0.022 0.000 1.137 134 R CA 4.082 60.126 56.100 -0.094 0.000 0.951 134 R CB -0.040 30.123 30.300 -0.229 0.000 0.851 134 R HN 0.038 8.579 8.270 -0.051 -0.301 0.434 135 K N -2.928 117.458 120.400 -0.023 0.000 2.097 135 K HA -0.235 4.096 4.320 0.018 0.000 0.205 135 K C 2.185 178.791 176.600 0.010 0.000 1.050 135 K CA 3.131 59.420 56.287 0.003 0.000 0.938 135 K CB -0.432 32.065 32.500 -0.006 0.000 0.718 135 K HN 0.063 8.291 8.250 -0.036 0.000 0.442 136 D N -0.391 120.010 120.400 0.001 0.000 2.178 136 D HA -0.159 4.479 4.640 -0.004 0.000 0.202 136 D C 2.027 178.312 176.300 -0.024 0.000 0.974 136 D CA 2.931 56.928 54.000 -0.005 0.000 0.841 136 D CB -0.464 40.337 40.800 0.001 0.000 0.953 136 D HN -0.326 8.043 8.370 -0.002 0.000 0.478 137 A N 0.715 123.525 122.820 -0.017 0.000 1.877 137 A HA -0.385 3.851 4.320 -0.140 0.000 0.216 137 A C 1.702 179.278 177.584 -0.013 0.000 1.186 137 A CA 3.383 55.392 52.037 -0.046 0.000 0.620 137 A CB -0.637 18.378 19.000 0.025 0.000 0.822 137 A HN 0.086 8.237 8.150 0.001 0.000 0.443 138 E N -1.628 118.607 120.200 0.059 0.000 2.058 138 E HA -0.456 3.911 4.350 0.029 0.000 0.194 138 E C 2.529 179.132 176.600 0.005 0.000 0.997 138 E CA 3.250 59.677 56.400 0.046 0.000 0.801 138 E CB -0.274 29.480 29.700 0.090 0.000 0.746 138 E HN -0.384 8.031 8.360 0.092 0.000 0.450 139 R N -1.222 119.278 120.500 0.001 0.000 2.083 139 R HA -0.365 3.975 4.340 0.000 0.000 0.237 139 R C 2.366 178.653 176.300 -0.021 0.000 1.137 139 R CA 3.122 59.218 56.100 -0.006 0.000 0.951 139 R CB 0.006 30.303 30.300 -0.004 0.000 0.851 139 R HN -0.375 7.899 8.270 0.007 0.000 0.434 140 Q N -2.944 116.828 119.800 -0.046 0.000 2.083 140 Q HA -0.197 4.118 4.340 -0.043 0.000 0.198 140 Q C 3.080 179.036 176.000 -0.074 0.000 0.969 140 Q CA 2.612 58.375 55.803 -0.066 0.000 0.838 140 Q CB 0.349 29.022 28.738 -0.108 0.000 0.900 140 Q HN -0.440 7.799 8.270 -0.051 0.000 0.436 141 L N -0.225 120.947 121.223 -0.084 0.000 2.131 141 L HA -0.263 4.028 4.340 -0.081 0.000 0.210 141 L C 1.826 178.678 176.870 -0.030 0.000 1.092 141 L CA 3.008 57.808 54.840 -0.066 0.000 0.759 141 L CB -0.001 42.021 42.059 -0.061 0.000 0.903 141 L HN 0.006 8.184 8.230 -0.088 0.000 0.435 142 L N -5.222 115.991 121.223 -0.017 0.000 2.591 142 L HA -0.051 4.296 4.340 0.012 0.000 0.228 142 L C -0.001 176.868 176.870 -0.001 0.000 1.133 142 L CA -0.269 54.572 54.840 0.002 0.000 0.880 142 L CB -0.575 41.491 42.059 0.012 0.000 1.033 142 L HN -0.623 7.570 8.230 -0.021 0.024 0.450 143 A N -0.075 122.737 122.820 -0.013 0.000 2.287 143 A HA 0.273 4.591 4.320 -0.005 0.000 0.273 143 A C -2.110 175.465 177.584 -0.016 0.000 1.091 143 A CA -2.231 49.800 52.037 -0.011 0.000 0.817 143 A CB -1.129 17.863 19.000 -0.013 0.000 1.069 143 A HN -0.618 7.338 8.150 -0.021 0.181 0.492 144 P HA -0.216 4.192 4.420 -0.021 0.000 0.266 144 P C 0.299 177.587 177.300 -0.021 0.000 1.193 144 P CA 1.234 64.324 63.100 -0.017 0.000 0.770 144 P CB 0.348 32.041 31.700 -0.011 0.000 0.836 145 G N 3.095 111.877 108.800 -0.029 0.000 2.213 145 G HA2 -0.272 3.671 3.960 -0.028 0.000 0.236 145 G HA3 -0.272 3.676 3.960 -0.020 0.000 0.236 145 G C -0.995 173.883 174.900 -0.036 0.000 0.991 145 G CA -0.195 44.888 45.100 -0.028 0.000 0.629 145 G HN 0.301 8.571 8.290 -0.034 0.000 0.517 146 N N -0.445 118.227 118.700 -0.045 0.000 2.471 146 N HA 0.331 5.042 4.740 -0.047 0.000 0.288 146 N C -1.391 174.065 175.510 -0.091 0.000 1.220 146 N CA -0.510 52.508 53.050 -0.054 0.000 0.893 146 N CB 3.090 41.550 38.487 -0.045 0.000 1.256 146 N HN -0.582 7.686 8.380 -0.043 0.086 0.534 147 T N -1.185 113.304 114.554 -0.108 0.000 2.637 147 T HA 0.132 4.305 4.350 -0.296 0.000 0.303 147 T C -1.553 173.049 174.700 -0.164 0.000 1.288 147 T CA -1.788 60.158 62.100 -0.257 0.000 1.040 147 T CB 1.765 70.426 68.868 -0.344 0.000 1.644 147 T HN 0.170 8.371 8.240 -0.065 0.000 0.480 148 H N -0.096 118.975 119.070 0.002 0.000 3.094 148 H HA -0.392 4.197 4.556 0.055 0.000 0.320 148 H C 1.206 176.558 175.328 0.039 0.000 1.000 148 H CA 1.104 57.167 56.048 0.024 0.000 1.413 148 H CB -0.705 29.044 29.762 -0.021 0.000 1.405 148 H HN 0.247 7.857 8.280 -1.117 0.000 0.586 149 G N 4.518 113.419 108.800 0.168 0.000 2.199 149 G HA2 -0.426 3.599 3.960 0.108 0.000 0.254 149 G HA3 -0.426 3.605 3.960 0.118 0.000 0.254 149 G C -0.149 174.866 174.900 0.190 0.000 0.982 149 G CA 0.065 45.245 45.100 0.134 0.000 0.632 149 G HN 0.659 9.056 8.290 0.178 0.000 0.529 150 S N 3.686 119.477 115.700 0.153 0.000 2.560 150 S HA 0.648 5.488 4.470 0.198 -0.251 0.284 150 S C -0.727 174.002 174.600 0.215 0.000 1.327 150 S CA 2.809 61.102 58.200 0.155 0.000 1.055 150 S CB 0.840 64.062 63.200 0.036 0.000 0.868 150 S HN -0.539 7.759 8.310 0.109 0.078 0.506 151 F N -1.201 118.753 119.950 0.006 0.000 2.711 151 F HA 1.089 5.759 4.527 -0.021 -0.155 0.313 151 F C -2.891 172.933 175.800 0.040 0.000 1.141 151 F CA -1.991 56.009 58.000 0.001 0.000 0.941 151 F CB 3.630 42.622 39.000 -0.013 0.000 1.349 151 F HN 0.021 8.297 8.300 -0.041 0.000 0.464 152 L N -6.438 114.798 121.223 0.022 0.000 2.568 152 L HA 0.721 5.175 4.340 0.005 -0.111 0.257 152 L C -2.340 174.702 176.870 0.287 0.000 1.024 152 L CA -0.562 54.306 54.840 0.046 0.000 0.854 152 L CB 3.847 45.789 42.059 -0.195 0.000 1.460 152 L HN 0.426 8.775 8.230 0.197 0.000 0.409 153 I N -0.694 120.142 120.570 0.442 0.000 2.474 153 I HA 0.858 5.430 4.170 0.348 -0.193 0.294 153 I C -1.350 175.043 176.117 0.459 0.000 1.005 153 I CA -1.335 60.237 61.300 0.455 0.000 1.113 153 I CB 2.876 41.152 38.000 0.459 0.000 1.289 153 I HN 0.442 9.000 8.210 0.580 0.000 0.436 154 R N 3.099 123.832 120.500 0.389 0.000 2.836 154 R HA 0.733 5.304 4.340 0.154 -0.139 0.269 154 R C -1.144 175.428 176.300 0.454 0.000 1.010 154 R CA -3.067 53.206 56.100 0.289 0.000 0.930 154 R CB 3.461 33.858 30.300 0.161 0.000 1.218 154 R HN 0.613 9.114 8.270 0.385 0.000 0.473 155 E N 1.346 121.770 120.200 0.373 0.000 2.442 155 E HA -0.219 4.273 4.350 0.237 0.000 0.262 155 E C -0.431 176.231 176.600 0.103 0.000 1.004 155 E CA 1.028 57.568 56.400 0.234 0.000 0.928 155 E CB 0.459 30.240 29.700 0.135 0.000 0.937 155 E HN -0.293 8.225 8.360 0.263 0.000 0.446 156 S N 2.437 118.140 115.700 0.005 0.000 2.549 156 S HA -0.148 4.341 4.470 0.032 0.000 0.279 156 S C 0.934 175.523 174.600 -0.019 0.000 1.321 156 S CA 0.095 58.295 58.200 -0.000 0.000 1.054 156 S CB 0.967 64.147 63.200 -0.032 0.000 0.899 156 S HN 0.046 8.300 8.310 -0.094 0.000 0.497 157 E N 6.760 126.947 120.200 -0.021 0.000 2.478 157 E HA -0.013 4.323 4.350 -0.023 0.000 0.194 157 E C 0.202 176.782 176.600 -0.033 0.000 1.045 157 E CA 1.686 58.068 56.400 -0.029 0.000 0.868 157 E CB 0.213 29.890 29.700 -0.038 0.000 0.885 157 E HN 0.685 9.032 8.360 -0.022 0.000 0.505 158 S N -1.364 114.315 115.700 -0.034 0.000 2.499 158 S HA 0.101 4.553 4.470 -0.030 0.000 0.225 158 S C -0.548 174.035 174.600 -0.028 0.000 1.050 158 S CA 1.444 59.625 58.200 -0.031 0.000 0.928 158 S CB 1.694 64.875 63.200 -0.032 0.000 0.803 158 S HN -0.422 7.810 8.310 -0.033 0.059 0.506 159 T N 5.127 119.661 114.554 -0.033 0.000 3.068 159 T HA 0.140 4.473 4.350 -0.029 0.000 0.364 159 T C -1.868 172.797 174.700 -0.058 0.000 1.161 159 T CA -0.687 61.391 62.100 -0.036 0.000 1.155 159 T CB 0.979 69.829 68.868 -0.030 0.000 1.060 159 T HN -0.485 7.733 8.240 -0.036 0.000 0.513 160 A N 5.841 128.632 122.820 -0.048 0.000 2.546 160 A HA -0.068 4.213 4.320 -0.065 0.000 0.243 160 A C 0.744 178.282 177.584 -0.077 0.000 1.063 160 A CA 1.482 53.485 52.037 -0.056 0.000 0.757 160 A CB 0.089 19.070 19.000 -0.033 0.000 0.991 160 A HN 0.451 8.580 8.150 -0.036 0.000 0.503 161 G N 0.654 109.381 108.800 -0.121 0.000 2.194 161 G HA2 -0.286 3.598 3.960 -0.127 0.000 0.236 161 G HA3 -0.286 3.625 3.960 -0.082 0.000 0.236 161 G C -0.465 174.270 174.900 -0.275 0.000 0.987 161 G CA 0.201 45.216 45.100 -0.142 0.000 0.635 161 G HN 0.390 8.602 8.290 -0.130 0.000 0.520 162 S N 0.052 115.555 115.700 -0.328 0.000 2.766 162 S HA 0.335 4.599 4.470 -0.343 0.000 0.307 162 S C -1.597 172.619 174.600 -0.639 0.000 1.121 162 S CA -1.101 56.880 58.200 -0.366 0.000 0.980 162 S CB 2.376 65.523 63.200 -0.087 0.000 1.159 162 S HN -0.633 7.455 8.310 -0.246 0.074 0.546 163 F N -2.281 117.768 119.950 0.165 0.000 2.556 163 F HA 0.588 5.405 4.527 0.177 -0.185 0.327 163 F C -0.305 175.571 175.800 0.126 0.000 1.059 163 F CA -1.335 56.764 58.000 0.165 0.000 0.953 163 F CB 3.786 42.894 39.000 0.180 0.000 1.227 163 F HN -0.340 8.020 8.300 0.100 0.000 0.478 164 S N -0.397 115.491 115.700 0.312 0.000 2.513 164 S HA 0.610 5.333 4.470 0.200 -0.132 0.299 164 S C -1.922 172.831 174.600 0.256 0.000 1.087 164 S CA -0.975 57.362 58.200 0.228 0.000 1.012 164 S CB 2.673 65.969 63.200 0.161 0.000 1.044 164 S HN 0.641 9.173 8.310 0.370 0.000 0.485 165 L N 5.158 126.518 121.223 0.228 0.000 2.282 165 L HA 0.567 5.181 4.340 0.216 -0.144 0.288 165 L C -1.971 175.049 176.870 0.250 0.000 1.033 165 L CA -1.321 53.645 54.840 0.210 0.000 0.807 165 L CB 2.698 44.824 42.059 0.111 0.000 1.209 165 L HN 0.464 8.827 8.230 0.223 0.000 0.423 166 S N 7.245 123.076 115.700 0.218 0.000 2.519 166 S HA 0.756 5.416 4.470 0.028 -0.173 0.309 166 S C -2.119 172.536 174.600 0.090 0.000 1.100 166 S CA -0.691 57.578 58.200 0.113 0.000 1.059 166 S CB 2.006 65.292 63.200 0.143 0.000 1.008 166 S HN 0.553 8.997 8.310 0.224 0.000 0.478 167 V N 4.534 124.462 119.914 0.023 0.000 2.760 167 V HA 0.669 5.049 4.120 0.138 -0.177 0.309 167 V C -2.739 173.371 176.094 0.027 0.000 1.077 167 V CA -2.735 59.615 62.300 0.083 0.000 0.910 167 V CB 4.450 36.335 31.823 0.103 0.000 1.008 167 V HN 0.793 8.939 8.190 -0.073 0.000 0.424 168 R N 7.418 127.955 120.500 0.062 0.000 2.340 168 R HA 0.439 4.970 4.340 0.036 -0.170 0.300 168 R C -1.621 174.751 176.300 0.121 0.000 1.069 168 R CA -0.416 55.726 56.100 0.070 0.000 0.984 168 R CB 1.340 31.685 30.300 0.074 0.000 1.003 168 R HN 0.569 8.893 8.270 0.090 0.000 0.459 169 D N 4.431 124.907 120.400 0.126 0.000 2.531 169 D HA 0.319 5.060 4.640 0.168 0.000 0.244 169 D C -2.654 173.778 176.300 0.220 0.000 1.090 169 D CA -1.696 52.394 54.000 0.149 0.000 0.989 169 D CB 4.233 45.085 40.800 0.086 0.000 1.433 169 D HN 0.450 8.880 8.370 0.099 0.000 0.492 170 F N 1.487 121.422 119.950 -0.025 0.000 2.460 170 F HA 0.497 5.168 4.527 -0.020 -0.156 0.341 170 F C -1.361 174.395 175.800 -0.073 0.000 1.130 170 F CA -0.952 56.999 58.000 -0.080 0.000 0.962 170 F CB 2.805 41.611 39.000 -0.324 0.000 1.171 170 F HN 0.231 8.645 8.300 0.189 0.000 0.436 171 D N 6.878 127.099 120.400 -0.298 0.000 2.163 171 D HA 0.334 4.898 4.640 -0.128 0.000 0.248 171 D C 0.917 176.999 176.300 -0.362 0.000 1.035 171 D CA -0.574 53.285 54.000 -0.234 0.000 0.872 171 D CB 3.017 43.718 40.800 -0.164 0.000 1.183 171 D HN 0.214 8.348 8.370 -0.392 0.000 0.445 172 Q N 3.683 123.365 119.800 -0.198 0.000 2.181 172 Q HA -0.293 3.946 4.340 -0.170 0.000 0.205 172 Q C 0.277 176.175 176.000 -0.170 0.000 0.980 172 Q CA 2.785 58.491 55.803 -0.161 0.000 0.862 172 Q CB -0.344 28.351 28.738 -0.072 0.000 0.905 172 Q HN 0.536 8.729 8.270 -0.127 0.000 0.429 173 N N -0.407 118.202 118.700 -0.151 0.000 2.333 173 N HA -0.032 4.650 4.740 -0.096 0.000 0.183 173 N C 1.181 176.611 175.510 -0.133 0.000 1.030 173 N CA 1.102 54.083 53.050 -0.114 0.000 0.867 173 N CB 0.383 38.823 38.487 -0.079 0.000 1.027 173 N HN 0.024 8.272 8.380 -0.149 0.043 0.435 174 Q N -1.567 118.142 119.800 -0.151 0.000 2.424 174 Q HA 0.031 4.310 4.340 -0.102 0.000 0.204 174 Q C 0.568 176.460 176.000 -0.181 0.000 0.933 174 Q CA -0.247 55.477 55.803 -0.132 0.000 0.929 174 Q CB 0.390 29.071 28.738 -0.095 0.000 1.037 174 Q HN -0.011 8.165 8.270 -0.156 0.000 0.511 175 G N 1.257 109.854 108.800 -0.338 0.000 2.509 175 G HA2 -0.415 3.017 3.960 -0.880 0.000 0.259 175 G HA3 -0.415 3.376 3.960 -0.281 0.000 0.259 175 G C -1.849 172.831 174.900 -0.367 0.000 1.169 175 G CA -0.291 44.516 45.100 -0.490 0.000 0.953 175 G HN -0.459 7.551 8.290 -0.377 0.054 0.563 176 E N 3.214 123.384 120.200 -0.049 0.000 2.316 176 E HA 0.371 5.042 4.350 0.251 -0.170 0.275 176 E C -0.639 175.987 176.600 0.044 0.000 1.029 176 E CA -0.396 56.090 56.400 0.143 0.000 0.871 176 E CB 0.604 30.437 29.700 0.222 0.000 1.022 176 E HN 0.043 8.405 8.360 0.003 0.000 0.418 177 V N 2.842 122.784 119.914 0.046 0.000 3.159 177 V HA 0.249 4.370 4.120 0.002 0.000 0.308 177 V C -2.100 173.992 176.094 -0.003 0.000 1.190 177 V CA -1.528 60.775 62.300 0.005 0.000 1.037 177 V CB 4.389 36.197 31.823 -0.024 0.000 1.060 177 V HN 0.117 8.358 8.190 0.084 0.000 0.437 178 V N 2.443 122.327 119.914 -0.050 0.000 2.448 178 V HA 0.427 4.659 4.120 -0.106 -0.174 0.295 178 V C -0.662 175.271 176.094 -0.268 0.000 1.025 178 V CA -1.130 61.084 62.300 -0.143 0.000 0.859 178 V CB 1.739 33.465 31.823 -0.162 0.000 0.988 178 V HN 0.162 8.328 8.190 -0.041 0.000 0.431 179 K N 6.409 126.634 120.400 -0.292 0.000 2.156 179 K HA 0.373 4.523 4.320 -0.284 0.000 0.254 179 K C -1.698 174.624 176.600 -0.463 0.000 0.950 179 K CA -1.820 54.278 56.287 -0.316 0.000 0.849 179 K CB 2.806 35.207 32.500 -0.166 0.000 1.100 179 K HN 0.405 8.533 8.250 -0.203 0.000 0.434 180 H N 0.782 119.746 119.070 -0.178 0.000 2.572 180 H HA 0.879 5.658 4.556 0.021 -0.210 0.359 180 H C -0.312 174.846 175.328 -0.284 0.000 1.134 180 H CA -1.229 54.757 56.048 -0.104 0.000 1.187 180 H CB 2.854 32.583 29.762 -0.055 0.000 1.597 180 H HN 0.154 8.307 8.280 -0.211 0.000 0.524 181 Y N 1.521 121.876 120.300 0.091 0.000 2.409 181 Y HA 0.183 4.750 4.550 0.030 0.000 0.343 181 Y C -1.105 174.819 175.900 0.040 0.000 0.973 181 Y CA -1.343 56.775 58.100 0.029 0.000 1.064 181 Y CB 2.969 41.401 38.460 -0.047 0.000 1.207 181 Y HN 0.833 9.301 8.280 0.314 0.000 0.452 182 K N 2.834 123.327 120.400 0.154 0.000 2.368 182 K HA 0.004 4.385 4.320 0.102 0.000 0.282 182 K C -0.979 175.674 176.600 0.089 0.000 1.035 182 K CA 0.522 56.867 56.287 0.098 0.000 0.973 182 K CB 0.314 32.840 32.500 0.043 0.000 0.957 182 K HN 0.500 8.828 8.250 0.131 0.000 0.474 183 I N 5.184 125.818 120.570 0.106 0.000 2.304 183 I HA 0.157 4.493 4.170 0.057 -0.131 0.291 183 I C -0.683 175.472 176.117 0.064 0.000 1.018 183 I CA -0.666 60.698 61.300 0.107 0.000 1.260 183 I CB 0.230 38.346 38.000 0.194 0.000 1.390 183 I HN -0.188 8.104 8.210 0.136 0.000 0.475 184 R N 6.966 127.364 120.500 -0.170 0.000 2.410 184 R HA 0.078 4.325 4.340 -0.155 0.000 0.288 184 R C -1.082 175.143 176.300 -0.125 0.000 1.051 184 R CA -1.199 54.706 56.100 -0.326 0.000 1.021 184 R CB 0.911 30.640 30.300 -0.951 0.000 1.032 184 R HN 0.559 8.663 8.270 -0.276 0.000 0.481 185 N N 1.150 119.847 118.700 -0.006 0.000 2.479 185 N HA 0.293 5.154 4.740 -0.068 -0.162 0.285 185 N C -0.270 175.274 175.510 0.058 0.000 1.075 185 N CA -0.604 52.445 53.050 -0.002 0.000 0.967 185 N CB 1.187 39.673 38.487 -0.001 0.000 1.137 185 N HN 0.354 8.726 8.380 -0.014 0.000 0.472 186 L N 2.824 124.063 121.223 0.028 0.000 2.350 186 L HA 0.110 4.535 4.340 0.142 0.000 0.275 186 L C -0.419 176.441 176.870 -0.016 0.000 1.099 186 L CA -0.412 54.465 54.840 0.062 0.000 0.808 186 L CB 1.318 43.394 42.059 0.029 0.000 1.149 186 L HN 0.041 8.111 8.230 -0.091 0.106 0.442 187 D N 3.043 123.446 120.400 0.006 0.000 2.493 187 D HA -0.175 4.459 4.640 -0.010 0.000 0.240 187 D C -0.150 176.134 176.300 -0.026 0.000 1.142 187 D CA 1.999 55.993 54.000 -0.009 0.000 0.872 187 D CB 0.175 40.975 40.800 -0.000 0.000 1.173 187 D HN 0.329 8.715 8.370 0.027 0.000 0.467 188 N N -1.216 117.467 118.700 -0.029 0.000 2.800 188 N HA -0.227 4.500 4.740 -0.023 0.000 0.250 188 N C -0.843 174.638 175.510 -0.047 0.000 1.078 188 N CA 0.675 53.707 53.050 -0.029 0.000 0.804 188 N CB -0.090 38.385 38.487 -0.019 0.000 1.135 188 N HN 0.277 8.642 8.380 -0.025 0.000 0.565 189 G N -2.089 106.657 108.800 -0.090 0.000 3.055 189 G HA2 -0.152 3.684 3.960 -0.206 0.000 0.685 189 G HA3 -0.152 3.752 3.960 -0.093 0.000 0.685 189 G C -1.465 173.321 174.900 -0.189 0.000 1.212 189 G CA -0.189 44.823 45.100 -0.147 0.000 0.822 189 G HN -0.293 7.872 8.290 -0.094 0.069 0.610 190 G N 1.498 110.049 108.800 -0.416 0.000 2.357 190 G HA2 -0.133 3.831 3.960 -0.157 0.000 0.643 190 G HA3 -0.133 3.755 3.960 -0.106 0.008 0.643 190 G C -2.372 172.205 174.900 -0.539 0.000 1.358 190 G CA -0.377 44.536 45.100 -0.311 0.000 0.986 190 G HN -0.382 7.513 8.290 -0.659 0.000 0.620 191 F N -2.110 118.008 119.950 0.280 0.000 2.613 191 F HA 1.112 6.014 4.527 0.248 -0.226 0.310 191 F C -1.451 174.633 175.800 0.474 0.000 1.085 191 F CA -1.653 56.533 58.000 0.309 0.000 0.945 191 F CB 4.920 44.071 39.000 0.252 0.000 1.298 191 F HN 0.103 8.609 8.300 0.344 0.000 0.455 192 Y N -4.927 115.611 120.300 0.396 0.000 2.624 192 Y HA 0.469 5.304 4.550 0.476 0.000 0.334 192 Y C -2.259 173.801 175.900 0.268 0.000 1.155 192 Y CA -0.970 57.329 58.100 0.331 0.000 1.046 192 Y CB 1.630 40.184 38.460 0.156 0.000 1.316 192 Y HN 0.337 8.753 8.280 0.226 0.000 0.457 193 I N -0.278 120.491 120.570 0.331 0.000 3.039 193 I HA 0.251 4.458 4.170 0.062 0.000 0.270 193 I C -0.117 176.143 176.117 0.239 0.000 1.150 193 I CA 0.951 62.344 61.300 0.155 0.000 1.448 193 I CB 1.656 39.647 38.000 -0.016 0.000 1.197 193 I HN 0.724 9.223 8.210 0.482 0.000 0.450 194 S N -1.865 114.035 115.700 0.334 0.000 2.482 194 S HA 0.383 5.027 4.470 0.290 0.000 0.303 194 S C -1.827 172.955 174.600 0.303 0.000 1.091 194 S CA -3.525 54.855 58.200 0.301 0.000 1.057 194 S CB 1.233 64.554 63.200 0.202 0.000 1.031 194 S HN -0.448 8.079 8.310 0.361 0.000 0.485 195 P HA -0.116 4.021 4.420 -0.471 0.000 0.223 195 P C -0.393 176.829 177.300 -0.130 0.000 1.144 195 P CA 1.386 64.404 63.100 -0.137 0.000 0.783 195 P CB -0.057 31.582 31.700 -0.101 0.000 0.771 196 R N -2.767 117.716 120.500 -0.029 0.000 2.152 196 R HA -0.212 4.090 4.340 -0.063 0.000 0.232 196 R C 0.444 176.681 176.300 -0.106 0.000 1.117 196 R CA 1.667 57.740 56.100 -0.046 0.000 0.981 196 R CB 0.061 30.367 30.300 0.009 0.000 0.870 196 R HN -0.483 7.746 8.270 0.033 0.060 0.451 197 I N -0.368 120.119 120.570 -0.139 0.000 2.627 197 I HA 0.192 4.161 4.170 -0.335 0.000 0.288 197 I C -2.660 173.165 176.117 -0.486 0.000 1.202 197 I CA -0.841 60.261 61.300 -0.329 0.000 1.050 197 I CB 2.280 40.048 38.000 -0.386 0.000 1.264 197 I HN -0.540 7.595 8.210 -0.066 0.035 0.429 198 T N 2.731 116.921 114.554 -0.606 0.000 2.950 198 T HA 0.485 4.770 4.350 -0.291 -0.110 0.288 198 T C -1.211 172.959 174.700 -0.884 0.000 1.035 198 T CA -2.506 59.289 62.100 -0.509 0.000 1.028 198 T CB 2.231 70.955 68.868 -0.240 0.000 1.109 198 T HN -0.260 7.661 8.240 -0.531 0.000 0.514 199 F N -2.054 117.957 119.950 0.103 0.000 2.588 199 F HA 0.498 5.053 4.527 0.047 0.000 0.310 199 F C -1.640 174.248 175.800 0.147 0.000 1.082 199 F CA -2.954 55.108 58.000 0.103 0.000 0.929 199 F CB 2.451 41.530 39.000 0.131 0.000 1.254 199 F HN 0.078 8.464 8.300 0.143 0.000 0.455 200 P HA 0.030 4.530 4.420 0.133 0.000 0.236 200 P C -1.618 175.857 177.300 0.292 0.000 1.177 200 P CA 0.222 63.440 63.100 0.197 0.000 0.773 200 P CB 0.579 32.354 31.700 0.125 0.000 0.878 201 G N -4.103 104.945 108.800 0.414 0.000 2.623 201 G HA2 0.070 4.429 3.960 0.664 0.000 0.290 201 G HA3 0.070 4.237 3.960 0.245 -0.059 0.290 201 G C -0.809 174.230 174.900 0.232 0.000 1.437 201 G CA -0.936 44.414 45.100 0.416 0.000 0.798 201 G HN -1.016 7.478 8.290 0.423 0.051 0.488 202 L N -0.618 120.550 121.223 -0.092 0.000 2.201 202 L HA -0.272 3.830 4.340 -0.397 0.000 0.212 202 L C 1.326 178.175 176.870 -0.034 0.000 1.105 202 L CA 2.895 57.563 54.840 -0.286 0.000 0.775 202 L CB -0.116 41.673 42.059 -0.449 0.000 0.913 202 L HN 0.455 8.628 8.230 -0.094 0.000 0.440 203 H N -1.258 117.811 119.070 -0.001 0.000 2.319 203 H HA -0.388 4.241 4.556 0.121 0.000 0.299 203 H C 2.132 177.433 175.328 -0.045 0.000 1.092 203 H CA 3.647 59.728 56.048 0.056 0.000 1.302 203 H CB -0.427 29.402 29.762 0.112 0.000 1.373 203 H HN 0.078 8.514 8.280 0.260 0.000 0.497 204 E N -0.665 119.600 120.200 0.108 0.000 2.077 204 E HA -0.258 4.122 4.350 0.051 0.000 0.193 204 E C 2.024 178.424 176.600 -0.334 0.000 0.989 204 E CA 3.041 59.456 56.400 0.024 0.000 0.800 204 E CB -0.933 28.890 29.700 0.205 0.000 0.746 204 E HN 0.296 8.754 8.360 0.163 0.000 0.452 205 L N 0.400 121.284 121.223 -0.566 0.000 2.012 205 L HA -0.416 2.595 4.340 -2.216 0.000 0.210 205 L C 1.327 177.871 176.870 -0.544 0.000 1.073 205 L CA 3.474 57.685 54.840 -1.048 0.000 0.748 205 L CB -0.002 41.701 42.059 -0.594 0.000 0.891 205 L HN -0.619 7.434 8.230 -0.295 0.000 0.431 206 V N -1.229 118.427 119.914 -0.430 0.000 2.295 206 V HA -0.526 3.318 4.120 -0.460 0.000 0.246 206 V C 2.063 177.982 176.094 -0.293 0.000 1.049 206 V CA 3.938 65.977 62.300 -0.434 0.000 1.024 206 V CB -0.917 30.528 31.823 -0.629 0.000 0.648 206 V HN -0.024 7.919 8.190 -0.412 0.000 0.447 207 R N -0.624 119.755 120.500 -0.201 0.000 2.091 207 R HA -0.449 3.822 4.340 -0.114 0.000 0.238 207 R C 1.878 178.083 176.300 -0.158 0.000 1.136 207 R CA 3.700 59.724 56.100 -0.127 0.000 0.959 207 R CB -0.209 30.061 30.300 -0.051 0.000 0.856 207 R HN -0.201 7.957 8.270 -0.186 0.000 0.437 208 H N 0.226 119.101 119.070 -0.325 0.000 2.319 208 H HA -0.303 4.110 4.556 -0.240 0.000 0.299 208 H C 2.429 177.499 175.328 -0.430 0.000 1.092 208 H CA 4.217 60.036 56.048 -0.381 0.000 1.302 208 H CB 0.309 29.740 29.762 -0.551 0.000 1.373 208 H HN -0.272 7.885 8.280 -0.205 0.000 0.497 209 Y N -4.378 115.807 120.300 -0.192 0.000 2.546 209 Y HA 0.419 5.092 4.550 -0.209 -0.248 0.287 209 Y C 2.174 177.893 175.900 -0.302 0.000 1.158 209 Y CA 1.204 59.158 58.100 -0.242 0.000 1.307 209 Y CB -0.578 37.723 38.460 -0.265 0.000 1.036 209 Y HN -0.309 7.842 8.280 -0.215 0.000 0.532 210 T N 3.182 117.618 114.554 -0.196 0.000 2.896 210 T HA -0.125 4.306 4.350 -0.188 -0.194 0.263 210 T C 1.515 176.130 174.700 -0.142 0.000 1.050 210 T CA 3.952 65.946 62.100 -0.177 0.000 1.140 210 T CB -0.131 68.647 68.868 -0.150 0.000 0.877 210 T HN -0.109 7.873 8.240 -0.210 0.132 0.457 211 N N 0.628 119.220 118.700 -0.179 0.000 2.216 211 N HA -0.104 4.563 4.740 -0.121 0.000 0.183 211 N C -0.582 174.818 175.510 -0.184 0.000 1.017 211 N CA 1.819 54.766 53.050 -0.171 0.000 0.861 211 N CB 0.634 39.004 38.487 -0.195 0.000 0.986 211 N HN -0.460 7.794 8.380 -0.211 0.000 0.428 212 A N -1.898 120.773 122.820 -0.248 0.000 2.520 212 A HA 0.418 4.663 4.320 -0.124 0.000 0.298 212 A C -1.293 176.231 177.584 -0.100 0.000 1.051 212 A CA -0.716 51.207 52.037 -0.189 0.000 0.690 212 A CB 2.137 20.980 19.000 -0.261 0.000 1.281 212 A HN -0.298 7.665 8.150 -0.313 0.000 0.402 213 S N 3.483 119.173 115.700 -0.017 0.000 2.368 213 S HA -0.306 4.212 4.470 0.080 0.000 0.225 213 S C 0.292 174.996 174.600 0.174 0.000 1.030 213 S CA 2.578 60.815 58.200 0.063 0.000 0.999 213 S CB -0.217 62.998 63.200 0.024 0.000 0.844 213 S HN 0.346 8.638 8.310 -0.031 0.000 0.459 214 D N 0.886 121.351 120.400 0.109 0.000 2.686 214 D HA -0.309 4.400 4.640 0.115 0.000 0.235 214 D C -0.344 176.100 176.300 0.240 0.000 1.160 214 D CA 0.505 54.611 54.000 0.177 0.000 0.645 214 D CB -1.275 39.647 40.800 0.202 0.000 1.039 214 D HN 0.261 8.660 8.370 0.048 0.000 0.423 215 G N -4.736 104.146 108.800 0.138 0.000 2.254 215 G HA2 -0.449 3.566 3.960 0.091 0.000 0.225 215 G HA3 -0.449 3.587 3.960 0.126 0.000 0.225 215 G C -0.449 174.480 174.900 0.049 0.000 1.003 215 G CA -0.354 44.808 45.100 0.105 0.000 0.622 215 G HN -0.157 8.185 8.290 0.105 0.011 0.507 216 L N -0.058 121.145 121.223 -0.034 0.000 2.476 216 L HA -0.036 4.162 4.340 -0.237 0.000 0.264 216 L C 1.348 178.224 176.870 0.010 0.000 1.224 216 L CA 0.663 55.401 54.840 -0.171 0.000 0.821 216 L CB 1.048 42.893 42.059 -0.357 0.000 1.101 216 L HN -0.415 7.670 8.230 0.025 0.160 0.488 217 C N -2.733 116.627 119.300 0.100 0.000 2.419 217 C HA -0.147 4.369 4.460 0.093 0.000 0.281 217 C C 0.060 175.081 174.990 0.052 0.000 1.336 217 C CA 0.108 59.188 59.018 0.102 0.000 1.770 217 C CB -0.434 27.392 27.740 0.143 0.000 1.929 217 C HN 0.081 8.419 8.230 0.180 0.000 0.509 218 T N -1.932 112.635 114.554 0.022 0.000 2.802 218 T HA -0.005 4.355 4.350 0.017 0.000 0.311 218 T C -1.686 172.997 174.700 -0.027 0.000 1.405 218 T CA -1.066 61.041 62.100 0.012 0.000 1.016 218 T CB 2.480 71.372 68.868 0.039 0.000 1.352 218 T HN -0.774 7.427 8.240 -0.001 0.039 0.498 219 R N 1.959 122.444 120.500 -0.026 0.000 2.594 219 R HA 0.061 4.464 4.340 -0.066 -0.103 0.272 219 R C -0.021 176.216 176.300 -0.105 0.000 1.074 219 R CA -0.036 56.027 56.100 -0.061 0.000 1.105 219 R CB 0.641 30.910 30.300 -0.051 0.000 1.008 219 R HN 0.127 8.391 8.270 -0.010 0.000 0.472 220 L N 1.380 122.467 121.223 -0.227 0.000 2.462 220 L HA -0.065 4.065 4.340 -0.351 0.000 0.272 220 L C -0.088 176.678 176.870 -0.173 0.000 1.166 220 L CA 1.142 55.727 54.840 -0.425 0.000 0.880 220 L CB -0.585 40.864 42.059 -1.016 0.000 1.142 220 L HN -0.141 7.955 8.230 -0.224 0.000 0.473 221 S N 4.397 120.136 115.700 0.065 0.000 2.910 221 S HA 0.135 4.652 4.470 0.078 0.000 0.167 221 S C -0.745 174.034 174.600 0.298 0.000 0.681 221 S CA -0.519 57.767 58.200 0.142 0.000 0.828 221 S CB 1.630 64.894 63.200 0.107 0.000 0.739 221 S HN 0.300 8.700 8.310 0.150 0.000 0.611 222 R N 0.490 121.161 120.500 0.286 0.000 2.664 222 R HA 0.552 5.037 4.340 0.242 0.000 0.286 222 R C -2.624 173.729 176.300 0.088 0.000 0.967 222 R CA -3.428 52.799 56.100 0.211 0.000 0.933 222 R CB 0.717 31.074 30.300 0.095 0.000 1.146 222 R HN 0.079 8.490 8.270 0.236 0.000 0.468 223 P HA -0.098 3.966 4.420 -0.903 -0.186 0.268 223 P C 0.060 177.272 177.300 -0.148 0.000 1.208 223 P CA -0.384 62.498 63.100 -0.363 0.000 0.777 223 P CB 0.411 32.044 31.700 -0.111 0.000 0.875 224 C N 4.653 123.844 119.300 -0.183 0.000 2.437 224 C HA -0.364 4.177 4.460 -0.119 -0.153 0.399 224 C C 0.224 175.223 174.990 0.014 0.000 1.478 224 C CA 0.699 59.637 59.018 -0.133 0.000 1.538 224 C CB -1.130 26.380 27.740 -0.383 0.000 2.506 224 C HN -0.018 8.037 8.230 -0.291 0.000 0.603 225 Q N 9.375 129.176 119.800 0.002 0.000 2.243 225 Q HA 0.278 4.652 4.340 0.056 0.000 0.252 225 Q C -0.702 175.324 176.000 0.044 0.000 0.909 225 Q CA -0.628 55.194 55.803 0.033 0.000 0.922 225 Q CB 1.551 30.293 28.738 0.007 0.000 1.215 225 Q HN 0.436 9.068 8.270 -0.026 -0.378 0.427 226 T N 0.000 114.595 114.554 0.069 0.000 3.816 226 T HA 0.000 4.383 4.350 0.055 0.000 0.228 226 T CA 0.000 62.142 62.100 0.071 0.000 1.349 226 T CB 0.000 68.952 68.868 0.141 0.000 0.612 226 T HN 0.000 8.280 8.240 0.066 0.000 0.658