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 1ul4_1_A DATA FIRST_RESID 51 DATA SEQUENCE LRLCQVDRCT ADMKEAKLYH RRHKVCEVHA KASSVFLSGL NQRFCQQCSR DATA SEQUENCE FHDLQEFDEA KRSCRRRLAG HNERRRKSSG E 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 51 L HA 0.000 4.351 4.340 0.018 0.000 0.249 51 L C 0.000 176.885 176.870 0.026 0.000 1.165 51 L CA 0.000 54.852 54.840 0.020 0.000 0.813 51 L CB 0.000 42.073 42.059 0.023 0.000 0.961 52 R N 5.197 125.711 120.500 0.023 0.000 2.593 52 R HA 0.185 4.544 4.340 0.033 0.000 0.282 52 R C -0.622 175.695 176.300 0.028 0.000 1.300 52 R CA -0.275 55.841 56.100 0.027 0.000 1.221 52 R CB -0.666 29.647 30.300 0.022 0.000 1.157 52 R HN 0.365 8.647 8.270 0.020 0.000 0.555 53 L N 0.189 121.434 121.223 0.037 0.000 3.358 53 L HA 0.159 4.516 4.340 0.028 0.000 0.301 53 L C -1.252 175.647 176.870 0.048 0.000 1.276 53 L CA -0.691 54.171 54.840 0.037 0.000 1.028 53 L CB 0.781 42.863 42.059 0.038 0.000 1.421 53 L HN -0.144 8.112 8.230 0.044 0.000 0.604 54 C N 2.057 121.387 119.300 0.051 0.000 2.415 54 C HA 0.154 4.893 4.460 0.080 -0.232 0.369 54 C C 1.122 176.113 174.990 0.001 0.000 1.279 54 C CA -1.536 57.516 59.018 0.056 0.000 1.886 54 C CB -0.459 27.337 27.740 0.093 0.000 2.468 54 C HN -0.455 7.804 8.230 0.048 0.000 0.553 55 Q N 8.265 128.046 119.800 -0.031 0.000 2.124 55 Q HA -0.254 4.048 4.340 -0.063 0.000 0.202 55 Q C 0.159 176.057 176.000 -0.171 0.000 0.977 55 Q CA 1.555 57.298 55.803 -0.100 0.000 0.850 55 Q CB -0.125 28.530 28.738 -0.138 0.000 0.901 55 Q HN 0.269 8.544 8.270 0.009 0.000 0.429 56 V N 2.984 122.755 119.914 -0.238 0.000 2.493 56 V HA -0.224 3.704 4.120 -0.319 0.000 0.292 56 V C -0.479 175.552 176.094 -0.105 0.000 1.016 56 V CA 1.422 63.558 62.300 -0.273 0.000 1.097 56 V CB 0.071 31.601 31.823 -0.490 0.000 0.947 56 V HN -0.722 7.319 8.190 -0.223 0.015 0.479 57 D N 6.387 126.741 120.400 -0.076 0.000 2.344 57 D HA -0.062 4.573 4.640 -0.008 0.000 0.244 57 D C 0.417 176.740 176.300 0.039 0.000 1.134 57 D CA 1.100 55.093 54.000 -0.012 0.000 0.930 57 D CB 1.135 41.928 40.800 -0.013 0.000 1.175 57 D HN -0.094 8.210 8.370 -0.110 0.000 0.437 58 R N -3.455 117.074 120.500 0.049 0.000 3.875 58 R HA -0.327 4.044 4.340 0.051 0.000 0.321 58 R C -0.967 175.384 176.300 0.085 0.000 1.196 58 R CA 0.558 56.698 56.100 0.066 0.000 0.868 58 R CB -2.124 28.227 30.300 0.086 0.000 1.333 58 R HN 0.441 8.731 8.270 0.034 0.000 0.522 59 C N -0.707 118.650 119.300 0.094 0.000 2.435 59 C HA 0.116 4.680 4.460 0.173 0.000 0.375 59 C C 0.037 175.073 174.990 0.077 0.000 1.281 59 C CA -0.133 58.967 59.018 0.137 0.000 1.963 59 C CB 0.545 28.404 27.740 0.198 0.000 2.490 59 C HN -0.056 8.176 8.230 0.072 0.041 0.557 60 T N 4.869 119.455 114.554 0.052 0.000 3.296 60 T HA 0.168 4.533 4.350 0.026 0.000 0.285 60 T C -0.783 173.919 174.700 0.004 0.000 1.014 60 T CA -1.609 60.505 62.100 0.023 0.000 0.920 60 T CB -0.295 68.581 68.868 0.012 0.000 1.143 60 T HN 0.179 8.451 8.240 0.053 0.000 0.522 61 A N 2.210 125.033 122.820 0.005 0.000 2.309 61 A HA 0.099 4.397 4.320 -0.036 0.000 0.298 61 A C -0.921 176.660 177.584 -0.005 0.000 1.165 61 A CA -0.331 51.693 52.037 -0.022 0.000 0.821 61 A CB 0.913 19.880 19.000 -0.055 0.000 1.102 61 A HN -0.660 7.442 8.150 0.032 0.067 0.500 62 D N 2.889 123.281 120.400 -0.014 0.000 2.274 62 D HA 0.115 4.757 4.640 0.004 0.000 0.239 62 D C -0.362 175.934 176.300 -0.007 0.000 1.104 62 D CA 0.009 54.006 54.000 -0.005 0.000 0.840 62 D CB 1.057 41.853 40.800 -0.007 0.000 1.100 62 D HN 0.261 8.616 8.370 -0.025 0.000 0.477 63 M N 4.943 124.547 119.600 0.006 0.000 2.866 63 M HA 0.197 4.676 4.480 -0.001 0.000 0.319 63 M C 0.229 176.539 176.300 0.016 0.000 1.244 63 M CA -0.730 54.576 55.300 0.011 0.000 0.974 63 M CB -0.619 31.998 32.600 0.029 0.000 1.291 63 M HN 0.458 8.756 8.290 0.013 0.000 0.513 64 K N 1.673 122.079 120.400 0.009 0.000 2.152 64 K HA -0.243 4.085 4.320 0.013 0.000 0.206 64 K C 0.196 176.804 176.600 0.013 0.000 1.048 64 K CA 1.726 58.019 56.287 0.010 0.000 0.933 64 K CB 0.204 32.707 32.500 0.006 0.000 0.721 64 K HN -0.459 7.840 8.250 0.004 -0.047 0.447 65 E N -1.008 119.199 120.200 0.013 0.000 3.108 65 E HA 0.151 4.513 4.350 0.021 0.000 0.228 65 E C -1.668 174.948 176.600 0.028 0.000 1.176 65 E CA -0.406 56.004 56.400 0.018 0.000 0.881 65 E CB 0.008 29.715 29.700 0.011 0.000 1.354 65 E HN 0.066 8.412 8.360 0.008 0.018 0.400 66 A N 0.997 123.844 122.820 0.045 0.000 2.346 66 A HA 0.261 4.626 4.320 0.076 0.000 0.313 66 A C -0.936 176.711 177.584 0.104 0.000 1.140 66 A CA -0.684 51.402 52.037 0.082 0.000 0.826 66 A CB 2.231 21.289 19.000 0.097 0.000 1.332 66 A HN 0.105 8.281 8.150 0.042 0.000 0.457 67 K N -1.223 119.278 120.400 0.170 0.000 2.102 67 K HA 0.176 4.545 4.320 0.082 0.000 0.244 67 K C 1.311 177.971 176.600 0.099 0.000 1.021 67 K CA -0.768 55.594 56.287 0.125 0.000 0.913 67 K CB 1.132 33.711 32.500 0.131 0.000 1.062 67 K HN 0.427 8.837 8.250 0.267 0.000 0.485 68 L N 1.390 122.645 121.223 0.053 0.000 2.353 68 L HA -0.175 4.163 4.340 -0.002 0.000 0.220 68 L C 0.905 177.751 176.870 -0.040 0.000 1.133 68 L CA 2.644 57.487 54.840 0.006 0.000 0.798 68 L CB -0.208 41.848 42.059 -0.005 0.000 0.922 68 L HN 0.431 8.690 8.230 0.049 0.000 0.445 69 Y N -2.615 117.598 120.300 -0.144 0.000 2.395 69 Y HA -0.285 4.111 4.550 -0.257 0.000 0.293 69 Y C 1.112 176.893 175.900 -0.199 0.000 1.123 69 Y CA 2.965 60.932 58.100 -0.223 0.000 1.227 69 Y CB -0.088 38.218 38.460 -0.258 0.000 1.012 69 Y HN 0.042 8.338 8.280 0.111 0.052 0.552 70 H N -1.619 117.554 119.070 0.171 0.000 2.553 70 H HA 0.003 4.653 4.556 0.157 0.000 0.276 70 H C 1.740 177.099 175.328 0.052 0.000 0.979 70 H CA 3.129 59.256 56.048 0.131 0.000 1.268 70 H CB 0.878 30.722 29.762 0.136 0.000 1.450 70 H HN -0.554 7.696 8.280 0.133 0.110 0.527 71 R N -1.380 119.193 120.500 0.121 0.000 2.127 71 R HA -0.144 4.246 4.340 0.084 0.000 0.217 71 R C 1.754 178.050 176.300 -0.006 0.000 1.074 71 R CA 3.321 59.456 56.100 0.059 0.000 0.991 71 R CB 0.189 30.515 30.300 0.043 0.000 0.895 71 R HN 0.353 8.690 8.270 0.112 0.000 0.450 72 R N -1.856 118.580 120.500 -0.107 0.000 2.055 72 R HA -0.184 4.091 4.340 -0.108 0.000 0.226 72 R C 1.191 177.394 176.300 -0.162 0.000 1.135 72 R CA 2.317 58.301 56.100 -0.194 0.000 0.959 72 R CB 0.013 30.094 30.300 -0.364 0.000 0.854 72 R HN -0.636 7.556 8.270 -0.131 0.000 0.431 73 H N -1.723 117.308 119.070 -0.065 0.000 2.559 73 H HA 0.049 4.591 4.556 -0.024 0.000 0.273 73 H C -0.474 174.890 175.328 0.061 0.000 1.000 73 H CA 0.449 56.480 56.048 -0.027 0.000 1.195 73 H CB 0.213 29.919 29.762 -0.093 0.000 1.368 73 H HN -0.532 7.511 8.280 -0.395 0.000 0.592 74 K N -3.808 116.682 120.400 0.151 0.000 3.162 74 K HA -0.324 4.062 4.320 0.110 0.000 0.268 74 K C -2.011 174.703 176.600 0.190 0.000 1.062 74 K CA 0.641 57.011 56.287 0.138 0.000 0.769 74 K CB -2.188 30.374 32.500 0.104 0.000 1.274 74 K HN -0.286 7.841 8.250 0.092 0.179 0.478 75 V N -4.522 115.535 119.914 0.239 0.000 3.078 75 V HA 0.285 4.561 4.120 0.258 0.000 0.311 75 V C -1.977 174.250 176.094 0.222 0.000 1.138 75 V CA -2.686 59.779 62.300 0.275 0.000 1.007 75 V CB 3.683 35.712 31.823 0.342 0.000 1.045 75 V HN -0.282 8.053 8.190 0.242 0.000 0.432 76 C N 4.130 123.536 119.300 0.176 0.000 2.370 76 C HA 0.286 4.688 4.460 -0.096 0.000 0.354 76 C C 0.603 175.459 174.990 -0.223 0.000 1.218 76 C CA -0.666 58.338 59.018 -0.023 0.000 2.154 76 C CB 1.626 29.377 27.740 0.019 0.000 2.391 76 C HN 0.691 9.090 8.230 0.281 0.000 0.540 77 E N 3.044 122.885 120.200 -0.599 0.000 2.153 77 E HA -0.315 3.633 4.350 -0.671 0.000 0.194 77 E C 1.133 177.602 176.600 -0.219 0.000 0.988 77 E CA 3.534 59.569 56.400 -0.608 0.000 0.811 77 E CB 0.240 29.608 29.700 -0.554 0.000 0.746 77 E HN 0.548 8.564 8.360 -0.573 0.000 0.466 78 V N -2.391 117.406 119.914 -0.195 0.000 2.591 78 V HA -0.388 3.660 4.120 -0.119 0.000 0.249 78 V C 0.146 176.183 176.094 -0.094 0.000 1.053 78 V CA 2.828 65.034 62.300 -0.156 0.000 1.068 78 V CB -0.274 31.421 31.823 -0.213 0.000 0.689 78 V HN -0.092 7.942 8.190 -0.226 0.021 0.462 79 H N -2.658 116.397 119.070 -0.025 0.000 2.482 79 H HA -0.078 4.532 4.556 0.089 0.000 0.286 79 H C 1.762 177.078 175.328 -0.020 0.000 1.017 79 H CA 1.550 57.635 56.048 0.061 0.000 1.322 79 H CB 0.041 29.896 29.762 0.156 0.000 1.426 79 H HN -0.583 7.570 8.280 -0.036 0.105 0.546 80 A N 0.125 122.906 122.820 -0.066 0.000 1.902 80 A HA -0.219 3.464 4.320 -1.061 0.000 0.217 80 A C 0.218 177.626 177.584 -0.294 0.000 1.181 80 A CA 2.691 54.445 52.037 -0.471 0.000 0.623 80 A CB 0.053 18.875 19.000 -0.297 0.000 0.818 80 A HN 0.017 8.060 8.150 -0.032 0.089 0.443 81 K N -3.077 117.257 120.400 -0.111 0.000 3.202 81 K HA 0.187 4.470 4.320 -0.061 0.000 0.206 81 K C -1.294 175.292 176.600 -0.022 0.000 1.142 81 K CA -1.420 54.830 56.287 -0.061 0.000 0.979 81 K CB -0.101 32.366 32.500 -0.056 0.000 0.863 81 K HN -0.678 7.522 8.250 -0.083 0.000 0.479 82 A N -0.412 122.421 122.820 0.023 0.000 2.240 82 A HA 0.205 4.535 4.320 0.017 0.000 0.292 82 A C 0.228 177.840 177.584 0.046 0.000 1.121 82 A CA -0.735 51.332 52.037 0.051 0.000 0.851 82 A CB 0.838 19.921 19.000 0.138 0.000 1.167 82 A HN -0.617 7.559 8.150 0.044 0.000 0.503 83 S N 1.270 117.002 115.700 0.053 0.000 3.681 83 S HA 0.056 4.536 4.470 0.017 0.000 0.203 83 S C -1.087 173.560 174.600 0.079 0.000 1.408 83 S CA -0.362 57.863 58.200 0.042 0.000 0.942 83 S CB -1.786 61.431 63.200 0.029 0.000 1.437 83 S HN 0.007 8.351 8.310 0.056 0.000 0.482 84 S N 1.565 117.321 115.700 0.092 0.000 3.232 84 S HA -0.387 4.171 4.470 0.146 0.000 0.706 84 S C -0.744 173.976 174.600 0.199 0.000 0.765 84 S CA 0.828 59.111 58.200 0.139 0.000 1.402 84 S CB -0.315 62.956 63.200 0.119 0.000 1.062 84 S HN -0.394 7.913 8.310 0.065 0.042 0.744 85 V N 2.586 122.650 119.914 0.250 0.000 2.863 85 V HA 0.123 4.415 4.120 0.286 0.000 0.307 85 V C -0.175 176.069 176.094 0.250 0.000 1.061 85 V CA -1.131 61.330 62.300 0.268 0.000 1.024 85 V CB 1.824 33.792 31.823 0.241 0.000 1.049 85 V HN -0.448 7.906 8.190 0.272 0.000 0.471 86 F N 5.186 125.180 119.950 0.074 0.000 2.451 86 F HA 0.223 4.780 4.527 0.049 0.000 0.356 86 F C -1.130 174.669 175.800 -0.001 0.000 1.178 86 F CA -0.445 57.581 58.000 0.042 0.000 1.210 86 F CB -0.225 38.800 39.000 0.042 0.000 1.504 86 F HN 0.172 8.690 8.300 0.363 0.000 0.598 87 L N 6.674 127.771 121.223 -0.210 0.000 2.305 87 L HA 0.321 4.556 4.340 -0.175 0.000 0.284 87 L C -0.665 176.029 176.870 -0.293 0.000 1.013 87 L CA -1.160 53.547 54.840 -0.222 0.000 0.819 87 L CB 3.108 45.042 42.059 -0.209 0.000 1.227 87 L HN -0.147 7.967 8.230 -0.193 0.000 0.417 88 S N 3.027 118.582 115.700 -0.242 0.000 3.445 88 S HA -0.291 4.092 4.470 -0.145 0.000 0.319 88 S C 0.153 174.568 174.600 -0.308 0.000 1.209 88 S CA 1.370 59.447 58.200 -0.207 0.000 0.934 88 S CB -0.384 62.727 63.200 -0.148 0.000 0.999 88 S HN 0.822 9.022 8.310 -0.183 0.000 0.582 89 G N -1.368 107.051 108.800 -0.636 0.000 2.383 89 G HA2 -0.382 2.720 3.960 -1.429 0.000 0.229 89 G HA3 -0.382 3.346 3.960 -0.386 0.000 0.229 89 G C -0.913 173.410 174.900 -0.961 0.000 1.089 89 G CA 0.016 44.574 45.100 -0.903 0.000 0.640 89 G HN -0.188 7.619 8.290 -0.724 0.049 0.510 90 L N -3.309 117.618 121.223 -0.493 0.000 2.468 90 L HA 0.299 4.536 4.340 -0.171 0.000 0.254 90 L C -1.506 175.238 176.870 -0.209 0.000 1.171 90 L CA -0.856 53.833 54.840 -0.251 0.000 0.809 90 L CB 0.432 42.420 42.059 -0.117 0.000 1.155 90 L HN -0.693 7.205 8.230 -0.388 0.099 0.473 91 N N -0.201 118.486 118.700 -0.022 0.000 2.406 91 N HA 0.182 5.130 4.740 0.092 -0.153 0.251 91 N C -1.208 174.373 175.510 0.118 0.000 1.069 91 N CA 0.034 53.132 53.050 0.079 0.000 0.947 91 N CB 0.403 38.967 38.487 0.129 0.000 1.111 91 N HN 0.017 8.401 8.380 0.006 0.000 0.497 92 Q N 3.719 123.610 119.800 0.152 0.000 2.325 92 Q HA 0.409 4.915 4.340 0.277 0.000 0.270 92 Q C -1.568 174.652 176.000 0.367 0.000 1.020 92 Q CA -0.576 55.384 55.803 0.262 0.000 0.785 92 Q CB 3.803 32.675 28.738 0.223 0.000 1.259 92 Q HN 0.151 8.499 8.270 0.130 0.000 0.452 93 R N 3.361 124.078 120.500 0.362 0.000 2.797 93 R HA 0.315 4.780 4.340 0.207 0.000 0.251 93 R C -2.100 174.213 176.300 0.022 0.000 1.107 93 R CA -1.790 54.410 56.100 0.168 0.000 1.084 93 R CB 3.578 33.782 30.300 -0.161 0.000 1.205 93 R HN -0.150 8.397 8.270 0.462 0.000 0.515 94 F N -0.026 119.695 119.950 -0.382 0.000 2.370 94 F HA 0.072 3.946 4.527 -1.088 0.000 0.324 94 F C -0.303 175.317 175.800 -0.300 0.000 1.116 94 F CA 0.710 58.331 58.000 -0.631 0.000 1.123 94 F CB 2.138 40.796 39.000 -0.570 0.000 1.238 94 F HN 0.085 8.364 8.300 -0.036 0.000 0.536 95 C N 7.177 126.048 119.300 -0.714 0.000 2.653 95 C HA 0.375 4.859 4.460 0.040 0.000 0.291 95 C C -0.402 174.454 174.990 -0.223 0.000 1.064 95 C CA -1.466 57.395 59.018 -0.261 0.000 1.469 95 C CB 0.025 27.572 27.740 -0.322 0.000 1.861 95 C HN 0.400 7.519 8.230 -1.850 0.000 0.434 96 Q N 6.401 126.266 119.800 0.108 0.000 2.297 96 Q HA -0.325 4.220 4.340 0.343 0.000 0.208 96 Q C 0.876 176.919 176.000 0.073 0.000 0.981 96 Q CA 2.926 58.838 55.803 0.181 0.000 0.876 96 Q CB -0.176 28.657 28.738 0.159 0.000 0.921 96 Q HN 0.670 9.031 8.270 0.150 0.000 0.446 97 Q N -2.311 117.512 119.800 0.037 0.000 2.030 97 Q HA -0.171 4.194 4.340 0.042 0.000 0.204 97 Q C 0.903 176.903 176.000 0.001 0.000 0.986 97 Q CA 2.166 57.989 55.803 0.033 0.000 0.843 97 Q CB 0.370 29.140 28.738 0.054 0.000 0.904 97 Q HN 0.120 8.375 8.270 0.048 0.045 0.420 98 C N -4.283 114.987 119.300 -0.049 0.000 3.038 98 C HA 0.377 4.818 4.460 -0.032 0.000 0.279 98 C C 0.079 174.960 174.990 -0.180 0.000 1.276 98 C CA -1.511 57.465 59.018 -0.070 0.000 1.697 98 C CB 0.299 28.043 27.740 0.007 0.000 2.032 98 C HN -0.423 7.760 8.230 -0.080 0.000 0.636 99 S N -3.042 112.497 115.700 -0.268 0.000 2.981 99 S HA -0.415 3.988 4.470 -0.141 -0.018 0.274 99 S C -0.786 173.402 174.600 -0.685 0.000 1.297 99 S CA 1.928 59.920 58.200 -0.346 0.000 1.266 99 S CB -0.711 62.306 63.200 -0.305 0.000 1.542 99 S HN 0.415 8.358 8.310 -0.222 0.234 0.674 100 R N -2.240 117.845 120.500 -0.692 0.000 2.524 100 R HA 0.106 4.230 4.340 -0.360 0.000 0.236 100 R C -1.752 173.965 176.300 -0.970 0.000 1.240 100 R CA -1.822 53.931 56.100 -0.579 0.000 1.111 100 R CB 1.081 31.241 30.300 -0.233 0.000 1.436 100 R HN -0.729 7.098 8.270 -0.568 0.103 0.573 101 F N -1.401 118.226 119.950 -0.538 0.000 2.444 101 F HA 0.297 4.533 4.527 -0.485 0.000 0.342 101 F C -0.123 175.600 175.800 -0.128 0.000 1.121 101 F CA -0.326 57.456 58.000 -0.363 0.000 0.997 101 F CB 1.920 40.852 39.000 -0.114 0.000 1.130 101 F HN 0.095 8.371 8.300 -0.039 0.000 0.454 102 H N 4.803 123.942 119.070 0.114 0.000 2.690 102 H HA 0.406 4.948 4.556 -0.024 0.000 0.368 102 H C -1.554 173.858 175.328 0.141 0.000 1.150 102 H CA -2.065 53.985 56.048 0.004 0.000 1.174 102 H CB 2.980 32.550 29.762 -0.320 0.000 1.684 102 H HN 0.406 8.701 8.280 0.026 0.000 0.538 103 D N -0.556 119.935 120.400 0.152 0.000 2.354 103 D HA -0.130 4.628 4.640 0.196 0.000 0.238 103 D C 0.937 177.369 176.300 0.220 0.000 1.250 103 D CA 0.543 54.632 54.000 0.148 0.000 0.911 103 D CB 1.455 42.283 40.800 0.047 0.000 1.163 103 D HN -0.126 8.399 8.370 0.067 -0.114 0.456 104 L N 0.894 122.264 121.223 0.246 0.000 2.156 104 L HA -0.198 4.493 4.340 0.586 0.000 0.208 104 L C 2.163 179.150 176.870 0.195 0.000 1.095 104 L CA 2.882 57.911 54.840 0.315 0.000 0.770 104 L CB 0.379 42.561 42.059 0.205 0.000 0.914 104 L HN -0.098 8.239 8.230 0.179 0.000 0.439 105 Q N -2.328 117.525 119.800 0.089 0.000 2.226 105 Q HA -0.287 4.086 4.340 0.055 0.000 0.204 105 Q C 1.172 177.164 176.000 -0.013 0.000 0.975 105 Q CA 2.723 58.548 55.803 0.037 0.000 0.866 105 Q CB -0.482 28.262 28.738 0.011 0.000 0.915 105 Q HN 0.343 8.642 8.270 0.080 0.019 0.440 106 E N -2.360 117.781 120.200 -0.098 0.000 2.158 106 E HA -0.169 4.081 4.350 -0.168 0.000 0.191 106 E C -0.065 176.384 176.600 -0.251 0.000 0.982 106 E CA 1.016 57.270 56.400 -0.244 0.000 0.823 106 E CB 0.615 30.053 29.700 -0.437 0.000 0.766 106 E HN -0.481 7.688 8.360 -0.082 0.142 0.468 107 F N -3.038 116.931 119.950 0.031 0.000 2.389 107 F HA -0.034 4.511 4.527 0.030 0.000 0.337 107 F C 0.006 175.822 175.800 0.027 0.000 1.112 107 F CA 1.263 59.283 58.000 0.033 0.000 1.192 107 F CB 0.868 39.893 39.000 0.043 0.000 1.185 107 F HN -0.902 7.289 8.300 0.003 0.110 0.552 108 D N -0.007 120.533 120.400 0.233 0.000 2.713 108 D HA 0.163 4.878 4.640 0.126 0.000 0.306 108 D C -1.639 174.726 176.300 0.107 0.000 1.299 108 D CA -0.616 53.463 54.000 0.132 0.000 0.823 108 D CB 3.325 44.176 40.800 0.084 0.000 1.353 108 D HN 0.100 8.639 8.370 0.281 0.000 0.447 109 E N -2.316 117.927 120.200 0.073 0.000 9.237 109 E HA -0.264 4.113 4.350 0.045 0.000 0.412 109 E C -0.536 176.095 176.600 0.050 0.000 1.429 109 E CA 0.480 56.913 56.400 0.055 0.000 2.483 109 E CB 0.102 29.834 29.700 0.054 0.000 1.050 109 E HN -0.039 8.360 8.360 0.066 0.000 0.408 110 A N -0.230 122.612 122.820 0.036 0.000 1.978 110 A HA -0.214 4.119 4.320 0.022 0.000 0.220 110 A C 0.199 177.797 177.584 0.024 0.000 1.170 110 A CA 1.991 54.044 52.037 0.026 0.000 0.636 110 A CB 0.176 19.188 19.000 0.020 0.000 0.810 110 A HN 0.176 8.346 8.150 0.034 0.000 0.448 111 K N -0.461 119.961 120.400 0.037 0.000 2.349 111 K HA -0.106 4.227 4.320 0.022 0.000 0.288 111 K C 0.193 176.826 176.600 0.054 0.000 1.058 111 K CA 0.026 56.337 56.287 0.040 0.000 0.953 111 K CB -0.233 32.299 32.500 0.052 0.000 0.997 111 K HN -0.212 8.039 8.250 0.043 0.025 0.477 112 R N 5.634 126.133 120.500 -0.002 0.000 4.394 112 R HA 0.104 4.410 4.340 -0.057 0.000 0.257 112 R C -1.555 174.703 176.300 -0.070 0.000 1.727 112 R CA -1.009 55.026 56.100 -0.108 0.000 1.497 112 R CB -1.871 28.290 30.300 -0.232 0.000 1.406 112 R HN 0.474 8.735 8.270 -0.016 0.000 0.745 113 S N 0.389 116.218 115.700 0.216 0.000 2.745 113 S HA 0.278 4.967 4.470 0.365 0.000 0.306 113 S C -0.784 174.087 174.600 0.452 0.000 1.137 113 S CA -1.115 57.284 58.200 0.331 0.000 0.900 113 S CB 3.070 66.363 63.200 0.156 0.000 1.176 113 S HN -0.645 7.712 8.310 0.216 0.083 0.520 114 C N 1.636 121.106 119.300 0.284 0.000 2.775 114 C HA -0.197 4.218 4.460 -0.076 0.000 0.391 114 C C 1.373 176.373 174.990 0.016 0.000 1.295 114 C CA 1.502 60.561 59.018 0.069 0.000 2.119 114 C CB 0.606 28.375 27.740 0.048 0.000 2.705 114 C HN 0.605 8.991 8.230 0.260 0.000 0.710 115 R N 1.291 121.745 120.500 -0.076 0.000 2.173 115 R HA -0.170 4.166 4.340 -0.006 0.000 0.208 115 R C 0.198 176.452 176.300 -0.077 0.000 1.035 115 R CA 1.562 57.629 56.100 -0.055 0.000 1.004 115 R CB 0.075 30.329 30.300 -0.077 0.000 0.917 115 R HN 0.237 8.414 8.270 -0.154 0.000 0.462 116 R N 0.888 121.315 120.500 -0.122 0.000 2.489 116 R HA -0.096 4.104 4.340 -0.233 0.000 0.287 116 R C 0.647 176.897 176.300 -0.084 0.000 1.053 116 R CA 1.341 57.348 56.100 -0.156 0.000 1.036 116 R CB 0.140 30.339 30.300 -0.168 0.000 0.966 116 R HN -0.006 8.186 8.270 -0.130 0.000 0.432 117 R N 3.115 123.567 120.500 -0.080 0.000 1.364 117 R HA -0.436 3.887 4.340 -0.028 0.000 0.054 117 R C 0.289 176.586 176.300 -0.006 0.000 0.950 117 R CA 2.712 58.793 56.100 -0.032 0.000 1.972 117 R CB -1.672 28.614 30.300 -0.023 0.000 0.282 117 R HN 0.476 8.673 8.270 -0.121 0.000 0.723 118 L N -0.429 120.795 121.223 0.002 0.000 1.971 118 L HA -0.282 4.072 4.340 0.023 0.000 0.215 118 L C 0.866 177.751 176.870 0.025 0.000 1.072 118 L CA 2.791 57.644 54.840 0.021 0.000 0.758 118 L CB 0.079 42.161 42.059 0.038 0.000 0.889 118 L HN -0.058 8.088 8.230 -0.005 0.080 0.433 119 A N -3.517 119.318 122.820 0.024 0.000 1.841 119 A HA -0.135 4.209 4.320 0.040 0.000 0.214 119 A C 0.197 177.809 177.584 0.047 0.000 1.195 119 A CA 1.188 53.248 52.037 0.038 0.000 0.611 119 A CB 0.955 19.982 19.000 0.046 0.000 0.835 119 A HN -0.587 7.571 8.150 0.012 0.000 0.443 120 G N -3.625 105.207 108.800 0.054 0.000 3.373 120 G HA2 -0.214 3.778 3.960 0.053 0.000 0.685 120 G HA3 -0.214 3.780 3.960 0.057 0.000 0.685 120 G C -1.438 173.552 174.900 0.151 0.000 1.166 120 G CA -0.530 44.614 45.100 0.072 0.000 1.063 120 G HN -0.090 8.221 8.290 0.034 0.000 0.481 121 H N 3.064 122.129 119.070 -0.007 0.000 2.470 121 H HA 0.045 4.595 4.556 -0.011 0.000 0.289 121 H C 1.285 176.609 175.328 -0.007 0.000 1.033 121 H CA 1.360 57.402 56.048 -0.010 0.000 1.331 121 H CB 0.170 29.924 29.762 -0.013 0.000 1.414 121 H HN 0.636 9.016 8.280 0.167 0.000 0.545 122 N N -2.640 116.122 118.700 0.104 0.000 5.004 122 N HA -0.257 4.508 4.740 0.041 0.000 0.355 122 N C -0.245 175.283 175.510 0.029 0.000 1.431 122 N CA 0.586 53.663 53.050 0.044 0.000 2.808 122 N CB 0.726 39.223 38.487 0.018 0.000 0.470 122 N HN -0.484 7.943 8.380 0.117 0.024 0.793 123 E N 1.615 121.825 120.200 0.017 0.000 1.998 123 E HA -0.222 4.138 4.350 0.017 0.000 0.196 123 E C 0.520 177.116 176.600 -0.006 0.000 1.003 123 E CA 1.407 57.813 56.400 0.009 0.000 0.829 123 E CB 0.441 30.145 29.700 0.007 0.000 0.777 123 E HN 0.301 8.671 8.360 0.016 0.000 0.460 124 R N -1.739 118.755 120.500 -0.010 0.000 3.777 124 R HA -0.196 4.134 4.340 -0.016 0.000 0.525 124 R C -0.959 175.330 176.300 -0.018 0.000 0.241 124 R CA 0.747 56.835 56.100 -0.019 0.000 1.635 124 R CB -0.159 30.119 30.300 -0.037 0.000 1.033 124 R HN -0.060 8.207 8.270 -0.005 0.000 0.552 125 R N -0.141 120.346 120.500 -0.020 0.000 2.837 125 R HA 0.283 4.614 4.340 -0.014 0.000 0.271 125 R C -0.387 175.900 176.300 -0.021 0.000 0.993 125 R CA -0.442 55.648 56.100 -0.017 0.000 0.931 125 R CB 1.893 32.185 30.300 -0.013 0.000 1.206 125 R HN 0.022 8.278 8.270 -0.023 0.000 0.474 126 R N 0.497 120.986 120.500 -0.018 0.000 2.977 126 R HA 0.194 4.521 4.340 -0.022 0.000 0.161 126 R C -0.563 175.729 176.300 -0.014 0.000 0.805 126 R CA 0.742 56.830 56.100 -0.019 0.000 1.044 126 R CB 0.932 31.220 30.300 -0.020 0.000 1.433 126 R HN 0.160 8.422 8.270 -0.014 0.000 0.570 127 K N 0.348 120.742 120.400 -0.011 0.000 2.258 127 K HA 0.251 4.565 4.320 -0.010 0.000 0.236 127 K C -1.309 175.286 176.600 -0.008 0.000 1.008 127 K CA -0.681 55.600 56.287 -0.009 0.000 0.869 127 K CB 1.680 34.175 32.500 -0.008 0.000 1.171 127 K HN -0.228 8.016 8.250 -0.011 0.000 0.447 128 S N 0.391 116.087 115.700 -0.007 0.000 2.621 128 S HA 0.217 4.684 4.470 -0.006 0.000 0.302 128 S C -0.449 174.148 174.600 -0.005 0.000 1.093 128 S CA -0.468 57.729 58.200 -0.006 0.000 1.017 128 S CB 0.974 64.171 63.200 -0.006 0.000 1.077 128 S HN 0.024 8.330 8.310 -0.007 0.000 0.517 129 S N 1.943 117.641 115.700 -0.004 0.000 2.537 129 S HA 0.177 4.645 4.470 -0.003 0.000 0.275 129 S C -0.161 174.437 174.600 -0.003 0.000 1.272 129 S CA 0.271 58.469 58.200 -0.003 0.000 1.050 129 S CB 0.606 63.805 63.200 -0.003 0.000 0.961 129 S HN 0.211 8.518 8.310 -0.004 0.000 0.496 130 G N 3.499 112.297 108.800 -0.003 0.000 2.818 130 G HA2 0.079 4.037 3.960 -0.003 0.000 0.109 130 G HA3 0.079 4.037 3.960 -0.003 0.000 0.109 130 G C -1.672 173.226 174.900 -0.003 0.000 1.206 130 G CA 0.077 45.175 45.100 -0.003 0.000 1.243 130 G HN 0.090 8.378 8.290 -0.003 0.000 0.609 131 E N 0.000 120.198 120.200 -0.003 0.000 0.000 131 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 131 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 131 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 131 E HN 0.000 8.358 8.360 -0.003 0.000 0.000