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 1no8_1_A DATA FIRST_RESID 105 DATA SEQUENCE GKLLVSNLDF GVSDADIQEL FAEFGTLKKA AVHYDRSGRS LGTADVHFER DATA SEQUENCE KADALKAMKQ YNGVPLDGRP MNIQLVTS 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.000 105 G HA3 0.000 4.025 3.960 0.108 0.000 0.000 105 G C 0.000 175.041 174.900 0.234 0.000 0.000 105 G CA 0.000 45.183 45.100 0.138 0.000 0.000 106 K N 2.902 123.397 120.400 0.159 0.000 2.559 106 K HA 0.544 5.143 4.320 0.234 -0.138 0.249 106 K C -2.487 174.164 176.600 0.085 0.000 0.958 106 K CA -1.322 55.059 56.287 0.156 0.000 0.901 106 K CB 3.366 35.926 32.500 0.101 0.000 1.124 106 K HN 0.652 8.957 8.250 0.092 0.000 0.437 107 L N 8.128 129.419 121.223 0.114 0.000 2.277 107 L HA 0.571 5.065 4.340 0.012 -0.147 0.284 107 L C -2.698 174.196 176.870 0.040 0.000 1.028 107 L CA -1.765 53.111 54.840 0.060 0.000 0.835 107 L CB 1.392 43.496 42.059 0.075 0.000 1.215 107 L HN 0.884 9.238 8.230 0.208 0.000 0.425 108 L N 9.139 130.379 121.223 0.028 0.000 2.305 108 L HA 0.459 4.923 4.340 0.000 -0.124 0.281 108 L C -2.226 174.667 176.870 0.038 0.000 1.085 108 L CA -1.113 53.738 54.840 0.018 0.000 0.813 108 L CB 1.987 44.056 42.059 0.017 0.000 1.157 108 L HN 1.002 9.249 8.230 0.028 0.000 0.436 109 V N 7.974 127.906 119.914 0.030 0.000 2.483 109 V HA 0.486 4.792 4.120 0.101 -0.126 0.297 109 V C -1.144 174.978 176.094 0.047 0.000 1.027 109 V CA -0.665 61.678 62.300 0.072 0.000 0.855 109 V CB 2.087 33.973 31.823 0.104 0.000 0.995 109 V HN 1.013 9.205 8.190 0.003 0.000 0.424 110 S N 6.477 122.202 115.700 0.043 0.000 2.634 110 S HA 0.530 4.999 4.470 -0.003 0.000 0.296 110 S C -0.784 173.816 174.600 -0.001 0.000 1.104 110 S CA -1.706 56.501 58.200 0.011 0.000 0.920 110 S CB 2.880 66.085 63.200 0.008 0.000 1.111 110 S HN 0.904 9.143 8.310 0.057 0.105 0.493 111 N N 0.848 119.526 118.700 -0.036 0.000 2.725 111 N HA -0.383 4.292 4.740 -0.108 0.000 0.251 111 N C -1.219 174.242 175.510 -0.082 0.000 1.031 111 N CA 1.020 54.027 53.050 -0.071 0.000 0.720 111 N CB -1.002 37.455 38.487 -0.050 0.000 0.930 111 N HN 0.622 8.975 8.380 -0.045 0.000 0.543 112 L N -2.404 118.776 121.223 -0.073 0.000 2.453 112 L HA 0.019 4.340 4.340 -0.032 0.000 0.261 112 L C -0.128 176.644 176.870 -0.165 0.000 1.179 112 L CA -0.296 54.510 54.840 -0.057 0.000 0.813 112 L CB 1.089 43.159 42.059 0.018 0.000 1.110 112 L HN -0.496 7.594 8.230 -0.071 0.097 0.466 113 D N 0.122 120.440 120.400 -0.136 0.000 2.423 113 D HA -0.140 4.246 4.640 -0.423 0.000 0.238 113 D C 1.378 177.610 176.300 -0.115 0.000 1.142 113 D CA 0.385 54.258 54.000 -0.212 0.000 0.884 113 D CB 1.424 42.173 40.800 -0.086 0.000 1.199 113 D HN 0.213 8.546 8.370 -0.062 0.000 0.438 114 F N 3.189 123.160 119.950 0.036 0.000 2.250 114 F HA -0.207 4.358 4.527 0.064 0.000 0.301 114 F C 1.412 177.237 175.800 0.043 0.000 1.077 114 F CA 1.305 59.331 58.000 0.044 0.000 1.348 114 F CB -0.321 38.693 39.000 0.024 0.000 1.040 114 F HN 0.393 8.407 8.300 -0.477 0.000 0.509 115 G N -2.131 106.783 108.800 0.189 0.000 2.920 115 G HA2 -0.139 3.874 3.960 0.088 0.000 0.208 115 G HA3 -0.139 3.875 3.960 0.091 0.000 0.208 115 G C -0.083 174.876 174.900 0.099 0.000 1.159 115 G CA -0.336 44.830 45.100 0.111 0.000 0.784 115 G HN -0.401 8.297 8.290 0.159 -0.313 0.535 116 V N 0.454 120.444 119.914 0.125 0.000 2.740 116 V HA -0.197 3.991 4.120 0.114 0.000 0.303 116 V C -0.433 175.793 176.094 0.218 0.000 1.054 116 V CA 1.528 63.915 62.300 0.145 0.000 1.106 116 V CB 0.541 32.449 31.823 0.141 0.000 0.957 116 V HN -0.650 7.448 8.190 0.132 0.171 0.486 117 S N 5.525 121.348 115.700 0.206 0.000 2.600 117 S HA 0.184 4.944 4.470 0.483 0.000 0.300 117 S C -0.456 174.268 174.600 0.207 0.000 1.087 117 S CA -1.613 56.755 58.200 0.281 0.000 0.965 117 S CB 3.398 66.706 63.200 0.180 0.000 1.089 117 S HN -0.260 8.140 8.310 0.150 0.000 0.496 118 D N 4.101 124.606 120.400 0.175 0.000 2.103 118 D HA -0.397 4.203 4.640 -0.067 0.000 0.190 118 D C 1.110 177.415 176.300 0.007 0.000 0.997 118 D CA 4.046 58.038 54.000 -0.014 0.000 0.833 118 D CB 0.132 40.852 40.800 -0.132 0.000 0.961 118 D HN 0.399 8.990 8.370 0.368 0.000 0.447 119 A N -1.974 120.864 122.820 0.031 0.000 1.933 119 A HA -0.434 3.884 4.320 -0.004 0.000 0.218 119 A C 1.238 178.837 177.584 0.025 0.000 1.175 119 A CA 3.519 55.566 52.037 0.017 0.000 0.628 119 A CB -0.735 18.278 19.000 0.022 0.000 0.814 119 A HN 0.461 8.645 8.150 0.058 0.000 0.444 120 D N -1.615 118.815 120.400 0.050 0.000 2.092 120 D HA -0.300 4.360 4.640 0.033 0.000 0.193 120 D C 1.996 178.333 176.300 0.062 0.000 0.994 120 D CA 3.202 57.233 54.000 0.052 0.000 0.828 120 D CB -0.064 40.778 40.800 0.069 0.000 0.963 120 D HN -0.393 8.019 8.370 0.070 0.000 0.450 121 I N -0.536 120.087 120.570 0.089 0.000 2.127 121 I HA -0.610 3.701 4.170 0.236 0.000 0.241 121 I C 1.798 177.983 176.117 0.113 0.000 1.075 121 I CA 3.770 65.155 61.300 0.142 0.000 1.334 121 I CB -0.801 37.251 38.000 0.086 0.000 1.040 121 I HN -0.113 8.149 8.210 0.085 0.000 0.405 122 Q N -0.346 119.464 119.800 0.017 0.000 2.045 122 Q HA -0.470 3.839 4.340 -0.052 0.000 0.206 122 Q C 2.519 178.497 176.000 -0.038 0.000 0.991 122 Q CA 3.725 59.512 55.803 -0.028 0.000 0.851 122 Q CB -0.172 28.539 28.738 -0.044 0.000 0.911 122 Q HN -0.228 8.047 8.270 0.007 0.000 0.418 123 E N -0.957 119.223 120.200 -0.033 0.000 2.038 123 E HA -0.338 3.970 4.350 -0.070 0.000 0.195 123 E C 2.616 179.147 176.600 -0.114 0.000 1.000 123 E CA 3.016 59.381 56.400 -0.059 0.000 0.803 123 E CB -0.171 29.509 29.700 -0.033 0.000 0.750 123 E HN -0.010 8.342 8.360 -0.013 0.000 0.448 124 L N -2.017 119.144 121.223 -0.103 0.000 2.046 124 L HA -0.281 3.939 4.340 -0.200 0.000 0.208 124 L C 1.973 178.423 176.870 -0.699 0.000 1.077 124 L CA 3.425 58.126 54.840 -0.233 0.000 0.747 124 L CB -0.844 41.149 42.059 -0.110 0.000 0.896 124 L HN -0.053 8.160 8.230 -0.028 0.000 0.432 125 F N -0.763 118.795 119.950 -0.654 0.000 2.134 125 F HA -0.414 2.951 4.527 -1.936 0.000 0.299 125 F C 1.769 177.104 175.800 -0.774 0.000 1.097 125 F CA 4.380 61.815 58.000 -0.943 0.000 1.264 125 F CB -0.587 38.173 39.000 -0.400 0.000 1.001 125 F HN -0.035 8.281 8.300 0.026 0.000 0.479 126 A N -1.838 120.798 122.820 -0.306 0.000 2.019 126 A HA -0.226 3.959 4.320 -0.226 0.000 0.219 126 A C 1.166 178.617 177.584 -0.222 0.000 1.164 126 A CA 2.311 54.209 52.037 -0.233 0.000 0.644 126 A CB -0.706 18.205 19.000 -0.149 0.000 0.805 126 A HN -0.284 7.746 8.150 -0.200 0.000 0.449 127 E N -1.484 118.551 120.200 -0.275 0.000 2.017 127 E HA -0.222 4.079 4.350 -0.082 0.000 0.193 127 E C 2.015 178.581 176.600 -0.057 0.000 0.997 127 E CA 2.470 58.779 56.400 -0.150 0.000 0.804 127 E CB 0.336 29.968 29.700 -0.113 0.000 0.757 127 E HN -0.454 7.682 8.360 -0.344 0.018 0.448 128 F N -5.292 114.656 119.950 -0.003 0.000 2.698 128 F HA 0.368 4.922 4.527 0.046 0.000 0.295 128 F C -0.511 175.343 175.800 0.090 0.000 1.124 128 F CA -0.922 57.104 58.000 0.043 0.000 1.426 128 F CB 0.706 39.750 39.000 0.073 0.000 1.120 128 F HN -0.721 7.147 8.300 -0.720 0.000 0.583 129 G N -1.429 107.468 108.800 0.161 0.000 2.949 129 G HA2 0.712 5.008 3.960 0.384 0.000 0.285 129 G HA3 0.712 4.948 3.960 0.461 0.000 0.285 129 G C -2.446 172.457 174.900 0.005 0.000 1.395 129 G CA -0.340 44.923 45.100 0.272 0.000 0.901 129 G HN -0.362 7.790 8.290 -0.230 0.000 0.519 130 T N 2.947 117.489 114.554 -0.021 0.000 2.864 130 T HA 0.339 4.623 4.350 -0.109 0.000 0.310 130 T C -1.299 173.195 174.700 -0.343 0.000 1.040 130 T CA -0.381 61.658 62.100 -0.102 0.000 0.977 130 T CB 0.364 69.263 68.868 0.052 0.000 0.976 130 T HN 0.367 9.074 8.240 0.249 -0.318 0.459 131 L N 1.658 122.659 121.223 -0.370 0.000 2.388 131 L HA 0.469 4.595 4.340 -0.471 -0.069 0.264 131 L C -1.452 175.282 176.870 -0.226 0.000 0.998 131 L CA -1.435 53.149 54.840 -0.428 0.000 0.817 131 L CB 2.900 44.617 42.059 -0.570 0.000 1.338 131 L HN 0.184 8.255 8.230 -0.265 0.000 0.414 132 K N 1.090 121.372 120.400 -0.196 0.000 2.044 132 K HA -0.072 4.186 4.320 -0.103 0.000 0.204 132 K C 0.240 176.809 176.600 -0.052 0.000 1.045 132 K CA 2.172 58.386 56.287 -0.121 0.000 0.951 132 K CB 0.982 33.370 32.500 -0.187 0.000 0.738 132 K HN 0.803 8.811 8.250 -0.231 0.104 0.443 133 K N -1.430 118.958 120.400 -0.020 0.000 2.527 133 K HA 0.156 4.452 4.320 -0.040 0.000 0.260 133 K C -2.971 173.598 176.600 -0.053 0.000 0.937 133 K CA -0.397 55.884 56.287 -0.010 0.000 0.826 133 K CB 3.016 35.548 32.500 0.053 0.000 1.359 133 K HN -0.472 7.765 8.250 -0.022 0.000 0.434 134 A N 2.470 125.238 122.820 -0.086 0.000 2.427 134 A HA 0.830 5.230 4.320 -0.139 -0.164 0.298 134 A C -2.041 175.475 177.584 -0.113 0.000 1.036 134 A CA -0.769 51.192 52.037 -0.128 0.000 0.701 134 A CB 2.725 21.626 19.000 -0.164 0.000 1.250 134 A HN 0.303 8.408 8.150 -0.075 0.000 0.412 135 A N 2.728 125.474 122.820 -0.123 0.000 2.556 135 A HA 0.702 5.112 4.320 -0.142 -0.175 0.294 135 A C -2.609 174.896 177.584 -0.132 0.000 1.091 135 A CA -1.339 50.619 52.037 -0.132 0.000 0.704 135 A CB 3.593 22.520 19.000 -0.122 0.000 1.300 135 A HN 0.811 8.881 8.150 -0.133 0.000 0.406 136 V N 0.293 120.092 119.914 -0.190 0.000 2.815 136 V HA 0.403 4.622 4.120 -0.017 -0.110 0.314 136 V C 0.999 176.959 176.094 -0.223 0.000 1.064 136 V CA -2.123 60.090 62.300 -0.145 0.000 0.952 136 V CB 3.832 35.584 31.823 -0.119 0.000 1.020 136 V HN 0.251 8.578 8.190 -0.273 -0.301 0.439 137 H N 5.709 124.725 119.070 -0.091 0.000 2.319 137 H HA -0.318 4.212 4.556 -0.043 0.000 0.297 137 H C -0.161 175.156 175.328 -0.019 0.000 1.097 137 H CA 2.389 58.423 56.048 -0.024 0.000 1.285 137 H CB -0.561 29.239 29.762 0.063 0.000 1.368 137 H HN 0.567 9.047 8.280 0.333 0.000 0.495 138 Y N -1.448 118.306 120.300 -0.910 0.000 2.650 138 Y HA -0.024 4.235 4.550 -0.486 0.000 0.331 138 Y C -1.790 173.971 175.900 -0.231 0.000 1.165 138 Y CA -0.744 57.017 58.100 -0.565 0.000 1.473 138 Y CB -0.488 37.661 38.460 -0.518 0.000 1.224 138 Y HN -0.507 7.069 8.280 -1.175 0.000 0.533 139 D N 4.973 125.340 120.400 -0.056 0.000 2.617 139 D HA 0.082 4.684 4.640 -0.063 0.000 0.124 139 D C -0.442 175.859 176.300 0.001 0.000 1.490 139 D CA 0.542 54.510 54.000 -0.054 0.000 1.487 139 D CB 1.945 42.692 40.800 -0.089 0.000 1.992 139 D HN -0.181 8.178 8.370 -0.018 0.000 0.237 140 R N -0.815 119.685 120.500 -0.000 0.000 2.835 140 R HA 0.435 4.783 4.340 0.014 0.000 0.290 140 R C -0.864 175.446 176.300 0.017 0.000 1.410 140 R CA 0.293 56.399 56.100 0.009 0.000 1.590 140 R CB 0.209 30.509 30.300 0.001 0.000 1.288 140 R HN 0.338 8.602 8.270 -0.010 0.000 0.637 141 S N -0.728 114.988 115.700 0.026 0.000 5.084 141 S HA 0.086 4.576 4.470 0.033 0.000 0.156 141 S C -0.263 174.357 174.600 0.034 0.000 1.073 141 S CA 0.128 58.350 58.200 0.037 0.000 1.336 141 S CB 1.424 64.659 63.200 0.057 0.000 1.919 141 S HN 0.062 8.390 8.310 0.030 0.000 0.624 142 G N 5.302 114.124 108.800 0.037 0.000 2.353 142 G HA2 -0.313 3.641 3.960 -0.011 0.000 0.294 142 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.294 142 G C -1.544 173.370 174.900 0.024 0.000 1.077 142 G CA 0.105 45.212 45.100 0.011 0.000 1.098 142 G HN 0.179 8.497 8.290 0.047 0.000 0.511 143 R N 0.129 120.684 120.500 0.091 0.000 2.561 143 R HA 0.243 4.602 4.340 0.032 0.000 0.297 143 R C -1.319 175.094 176.300 0.189 0.000 0.969 143 R CA -1.444 54.720 56.100 0.106 0.000 0.879 143 R CB 2.231 32.601 30.300 0.117 0.000 1.178 143 R HN -0.133 8.215 8.270 0.130 0.000 0.445 144 S N 6.796 122.507 115.700 0.018 0.000 2.457 144 S HA -0.101 4.389 4.470 0.035 0.000 0.294 144 S C -1.064 173.628 174.600 0.154 0.000 1.201 144 S CA 1.217 59.361 58.200 -0.093 0.000 1.112 144 S CB 0.191 63.002 63.200 -0.649 0.000 1.018 144 S HN 0.526 8.801 8.310 -0.059 0.000 0.511 145 L N 4.541 125.945 121.223 0.301 0.000 2.923 145 L HA 0.290 4.783 4.340 0.255 0.000 0.161 145 L C -1.708 175.154 176.870 -0.014 0.000 1.202 145 L CA 0.449 55.349 54.840 0.100 0.000 0.920 145 L CB 1.776 43.709 42.059 -0.210 0.000 1.773 145 L HN -0.125 8.319 8.230 0.356 0.000 0.532 146 G N -1.648 106.955 108.800 -0.329 0.000 2.894 146 G HA2 -0.313 3.654 3.960 0.011 0.000 0.263 146 G HA3 -0.313 3.799 3.960 -0.121 -0.224 0.263 146 G C -1.629 173.179 174.900 -0.153 0.000 1.013 146 G CA -0.253 44.755 45.100 -0.154 0.000 1.226 146 G HN 0.028 7.701 8.290 -1.027 0.000 0.563 147 T N 4.260 118.740 114.554 -0.124 0.000 2.956 147 T HA 0.701 5.199 4.350 -0.003 -0.150 0.312 147 T C -2.605 172.150 174.700 0.092 0.000 1.151 147 T CA -0.487 61.605 62.100 -0.013 0.000 1.024 147 T CB 3.425 72.267 68.868 -0.044 0.000 1.140 147 T HN -0.646 7.529 8.240 -0.109 0.000 0.473 148 A N 3.107 125.953 122.820 0.044 0.000 2.566 148 A HA 0.687 5.101 4.320 0.012 -0.087 0.292 148 A C -3.253 174.301 177.584 -0.050 0.000 1.112 148 A CA -1.500 50.537 52.037 -0.000 0.000 0.707 148 A CB 4.231 23.220 19.000 -0.019 0.000 1.302 148 A HN 1.112 9.171 8.150 0.027 0.107 0.409 149 D N -0.988 119.358 120.400 -0.089 0.000 2.964 149 D HA 0.744 5.523 4.640 -0.070 -0.181 0.234 149 D C -1.578 174.652 176.300 -0.116 0.000 1.223 149 D CA -0.486 53.465 54.000 -0.082 0.000 0.889 149 D CB 4.360 45.133 40.800 -0.044 0.000 1.609 149 D HN 0.527 8.837 8.370 -0.100 0.000 0.523 150 V N 4.274 124.140 119.914 -0.080 0.000 2.443 150 V HA 0.343 4.551 4.120 -0.097 -0.146 0.293 150 V C -1.844 174.363 176.094 0.189 0.000 1.021 150 V CA -1.563 60.710 62.300 -0.045 0.000 0.848 150 V CB 2.066 33.769 31.823 -0.201 0.000 0.998 150 V HN 0.920 8.979 8.190 -0.036 0.110 0.424 151 H N 9.123 128.200 119.070 0.013 0.000 3.004 151 H HA 0.268 5.057 4.556 0.110 -0.167 0.267 151 H C -1.099 174.268 175.328 0.064 0.000 1.165 151 H CA -2.157 53.926 56.048 0.058 0.000 1.450 151 H CB 0.485 30.249 29.762 0.003 0.000 1.488 151 H HN 0.674 8.923 8.280 0.122 0.104 0.478 152 F N 7.415 127.351 119.950 -0.024 0.000 2.382 152 F HA -0.117 4.492 4.527 -0.021 -0.094 0.331 152 F C 0.162 175.874 175.800 -0.148 0.000 1.121 152 F CA 1.161 59.133 58.000 -0.047 0.000 1.183 152 F CB 1.262 40.281 39.000 0.031 0.000 1.207 152 F HN 0.673 9.137 8.300 0.446 0.104 0.555 153 E N 0.293 120.517 120.200 0.039 0.000 2.158 153 E HA -0.201 4.104 4.350 -0.075 0.000 0.191 153 E C 0.384 177.033 176.600 0.081 0.000 0.982 153 E CA 1.920 58.323 56.400 0.005 0.000 0.823 153 E CB 0.692 30.385 29.700 -0.012 0.000 0.766 153 E HN 0.387 8.640 8.360 0.007 0.112 0.468 154 R N -0.613 120.006 120.500 0.199 0.000 2.510 154 R HA 0.295 4.689 4.340 0.089 0.000 0.294 154 R C -0.561 175.816 176.300 0.128 0.000 1.056 154 R CA -0.985 55.203 56.100 0.147 0.000 0.918 154 R CB 1.926 32.307 30.300 0.135 0.000 1.187 154 R HN -0.649 7.837 8.270 0.360 0.000 0.437 155 K N 5.976 126.405 120.400 0.049 0.000 2.209 155 K HA -0.325 3.941 4.320 -0.091 0.000 0.204 155 K C 1.468 178.033 176.600 -0.058 0.000 1.048 155 K CA 2.808 59.078 56.287 -0.029 0.000 0.940 155 K CB -1.060 31.435 32.500 -0.009 0.000 0.729 155 K HN 0.693 8.975 8.250 0.054 0.000 0.451 156 A N -0.605 122.208 122.820 -0.012 0.000 1.877 156 A HA -0.248 4.058 4.320 -0.023 0.000 0.216 156 A C 2.080 179.658 177.584 -0.010 0.000 1.186 156 A CA 3.050 55.081 52.037 -0.010 0.000 0.620 156 A CB -1.184 17.824 19.000 0.014 0.000 0.822 156 A HN 0.152 8.288 8.150 0.015 0.022 0.443 157 D N -1.237 119.187 120.400 0.040 0.000 2.144 157 D HA -0.328 4.377 4.640 0.107 0.000 0.199 157 D C 1.763 178.038 176.300 -0.042 0.000 0.984 157 D CA 2.910 56.978 54.000 0.113 0.000 0.834 157 D CB -0.365 40.603 40.800 0.281 0.000 0.955 157 D HN -0.518 7.894 8.370 0.070 0.000 0.465 158 A N -0.102 122.432 122.820 -0.478 0.000 1.883 158 A HA -0.263 2.968 4.320 -1.815 0.000 0.217 158 A C 1.998 179.354 177.584 -0.380 0.000 1.186 158 A CA 3.181 54.586 52.037 -1.053 0.000 0.624 158 A CB -0.620 17.716 19.000 -1.106 0.000 0.822 158 A HN -0.031 7.949 8.150 -0.283 0.000 0.444 159 L N -1.074 120.026 121.223 -0.205 0.000 2.042 159 L HA -0.353 3.930 4.340 -0.095 0.000 0.210 159 L C 1.223 178.050 176.870 -0.071 0.000 1.076 159 L CA 2.892 57.670 54.840 -0.103 0.000 0.749 159 L CB -0.538 41.478 42.059 -0.070 0.000 0.893 159 L HN 0.001 8.004 8.230 -0.196 0.109 0.432 160 K N -0.635 119.732 120.400 -0.054 0.000 2.001 160 K HA -0.514 3.771 4.320 -0.058 0.000 0.214 160 K C 1.874 178.443 176.600 -0.052 0.000 1.050 160 K CA 3.618 59.881 56.287 -0.040 0.000 0.934 160 K CB -0.222 32.280 32.500 0.002 0.000 0.718 160 K HN -0.054 8.164 8.250 -0.054 0.000 0.443 161 A N -1.370 121.465 122.820 0.023 0.000 1.883 161 A HA -0.342 3.966 4.320 -0.021 0.000 0.217 161 A C 2.078 179.722 177.584 0.101 0.000 1.186 161 A CA 2.992 55.094 52.037 0.108 0.000 0.624 161 A CB -0.975 18.290 19.000 0.442 0.000 0.822 161 A HN -0.123 8.051 8.150 0.039 0.000 0.444 162 M N -0.433 119.204 119.600 0.062 0.000 2.115 162 M HA -0.627 3.924 4.480 0.119 0.000 0.258 162 M C 1.934 178.234 176.300 -0.001 0.000 1.071 162 M CA 4.281 59.611 55.300 0.051 0.000 1.100 162 M CB 0.066 32.667 32.600 0.003 0.000 1.292 162 M HN 0.187 8.480 8.290 0.005 0.000 0.415 163 K N -3.756 116.614 120.400 -0.050 0.000 2.063 163 K HA -0.397 3.887 4.320 -0.060 0.000 0.208 163 K C 2.251 178.761 176.600 -0.150 0.000 1.048 163 K CA 2.781 59.019 56.287 -0.082 0.000 0.928 163 K CB -0.218 32.233 32.500 -0.081 0.000 0.713 163 K HN -0.102 8.118 8.250 -0.050 0.000 0.442 164 Q N -3.143 116.506 119.800 -0.251 0.000 2.096 164 Q HA -0.219 3.867 4.340 -0.423 0.000 0.204 164 Q C 1.799 177.422 176.000 -0.628 0.000 0.982 164 Q CA 2.256 57.746 55.803 -0.521 0.000 0.850 164 Q CB 0.317 28.590 28.738 -0.775 0.000 0.901 164 Q HN -0.253 7.895 8.270 -0.204 0.000 0.422 165 Y N -6.337 113.873 120.300 -0.151 0.000 2.462 165 Y HA 0.088 4.563 4.550 -0.124 0.000 0.253 165 Y C -0.651 175.222 175.900 -0.044 0.000 1.095 165 Y CA 0.178 58.207 58.100 -0.118 0.000 1.283 165 Y CB 1.125 39.488 38.460 -0.161 0.000 1.138 165 Y HN -0.256 7.942 8.280 -0.137 0.000 0.522 166 N N 0.989 119.736 118.700 0.079 0.000 2.414 166 N HA -0.412 4.521 4.740 0.076 -0.148 0.268 166 N C 1.026 176.548 175.510 0.020 0.000 1.286 166 N CA 1.994 55.076 53.050 0.052 0.000 0.896 166 N CB -0.162 38.343 38.487 0.030 0.000 1.093 166 N HN -0.431 7.975 8.380 0.044 0.000 0.480 167 G N 6.970 115.786 108.800 0.028 0.000 2.259 167 G HA2 -0.282 3.685 3.960 0.010 0.000 0.217 167 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 167 G C -0.265 174.646 174.900 0.019 0.000 1.001 167 G CA -0.370 44.738 45.100 0.012 0.000 0.627 167 G HN 0.786 9.102 8.290 0.043 0.000 0.501 168 V N 4.185 124.123 119.914 0.040 0.000 2.585 168 V HA 0.126 4.262 4.120 0.027 0.000 0.296 168 V C -1.249 174.876 176.094 0.051 0.000 1.035 168 V CA -2.008 60.324 62.300 0.054 0.000 1.084 168 V CB -0.364 31.530 31.823 0.118 0.000 0.953 168 V HN -0.356 7.689 8.190 0.056 0.179 0.483 169 P HA 0.144 4.742 4.420 0.010 -0.171 0.279 169 P C -1.556 175.757 177.300 0.021 0.000 1.239 169 P CA -1.127 61.984 63.100 0.018 0.000 0.789 169 P CB 0.522 32.228 31.700 0.009 0.000 0.933 170 L N 3.842 125.068 121.223 0.006 0.000 2.377 170 L HA 0.225 4.571 4.340 0.010 0.000 0.270 170 L C -1.397 175.462 176.870 -0.018 0.000 0.991 170 L CA -0.546 54.294 54.840 0.001 0.000 0.851 170 L CB 1.641 43.702 42.059 0.003 0.000 1.218 170 L HN 0.525 8.641 8.230 -0.006 0.110 0.420 171 D N 4.171 124.566 120.400 -0.008 0.000 2.735 171 D HA -0.380 4.260 4.640 -0.000 0.000 0.235 171 D C 1.025 177.313 176.300 -0.020 0.000 1.175 171 D CA 1.113 55.107 54.000 -0.010 0.000 0.683 171 D CB -0.530 40.264 40.800 -0.010 0.000 1.008 171 D HN 0.664 9.035 8.370 0.002 0.000 0.416 172 G N -2.517 106.276 108.800 -0.012 0.000 2.990 172 G HA2 -0.434 3.522 3.960 -0.006 0.000 0.225 172 G HA3 -0.434 3.518 3.960 -0.013 0.000 0.225 172 G C -0.663 174.223 174.900 -0.022 0.000 1.304 172 G CA 0.013 45.105 45.100 -0.013 0.000 0.816 172 G HN 0.164 8.451 8.290 -0.005 0.000 0.528 173 R N 3.324 123.797 120.500 -0.045 0.000 2.473 173 R HA 0.111 4.421 4.340 -0.051 0.000 0.315 173 R C -1.899 174.380 176.300 -0.034 0.000 0.972 173 R CA -1.445 54.620 56.100 -0.059 0.000 1.047 173 R CB -0.155 30.073 30.300 -0.120 0.000 0.932 173 R HN -0.422 7.719 8.270 -0.056 0.096 0.411 174 P HA -0.070 4.501 4.420 0.007 -0.147 0.276 174 P C -0.865 176.437 177.300 0.004 0.000 1.253 174 P CA -0.403 62.696 63.100 -0.002 0.000 0.766 174 P CB 0.491 32.191 31.700 -0.001 0.000 0.845 175 M N 4.709 124.324 119.600 0.025 0.000 2.239 175 M HA -0.189 4.449 4.480 0.028 -0.141 0.348 175 M C -0.385 175.946 176.300 0.051 0.000 1.239 175 M CA 1.501 56.828 55.300 0.045 0.000 1.114 175 M CB 0.891 33.541 32.600 0.084 0.000 1.641 175 M HN 0.253 8.563 8.290 0.034 0.000 0.453 176 N N 3.363 122.092 118.700 0.048 0.000 2.354 176 N HA 0.746 5.710 4.740 0.044 -0.198 0.287 176 N C -1.898 173.649 175.510 0.062 0.000 1.016 176 N CA -1.171 51.905 53.050 0.044 0.000 0.871 176 N CB 3.545 42.045 38.487 0.023 0.000 1.299 176 N HN 0.419 8.825 8.380 0.043 0.000 0.482 177 I N 4.318 124.929 120.570 0.068 0.000 2.569 177 I HA 0.728 5.132 4.170 0.090 -0.180 0.296 177 I C -1.464 174.683 176.117 0.050 0.000 1.028 177 I CA -1.609 59.742 61.300 0.085 0.000 1.082 177 I CB 2.633 40.716 38.000 0.139 0.000 1.264 177 I HN 0.435 9.012 8.210 0.058 -0.332 0.429 178 Q N 4.439 124.264 119.800 0.041 0.000 2.389 178 Q HA 0.368 4.716 4.340 0.013 0.000 0.277 178 Q C -2.482 173.525 176.000 0.011 0.000 1.082 178 Q CA -1.623 54.192 55.803 0.020 0.000 0.810 178 Q CB 4.930 33.678 28.738 0.017 0.000 1.374 178 Q HN 0.632 8.934 8.270 0.052 0.000 0.422 179 L N 4.543 125.764 121.223 -0.004 0.000 2.365 179 L HA 0.844 5.341 4.340 -0.016 -0.167 0.273 179 L C -1.546 175.321 176.870 -0.006 0.000 1.000 179 L CA -0.858 53.971 54.840 -0.018 0.000 0.819 179 L CB 3.212 45.242 42.059 -0.048 0.000 1.284 179 L HN 0.252 8.479 8.230 -0.004 0.000 0.418 180 V N 6.495 126.412 119.914 0.005 0.000 2.876 180 V HA 0.457 4.582 4.120 0.008 0.000 0.312 180 V C -1.570 174.539 176.094 0.025 0.000 1.085 180 V CA -1.262 61.046 62.300 0.014 0.000 0.945 180 V CB 4.213 36.046 31.823 0.017 0.000 1.017 180 V HN 0.842 9.038 8.190 0.009 0.000 0.428 181 T N 3.011 117.580 114.554 0.024 0.000 2.952 181 T HA 0.355 4.737 4.350 0.054 0.000 0.305 181 T C -0.707 174.011 174.700 0.031 0.000 1.064 181 T CA -1.576 60.545 62.100 0.035 0.000 1.008 181 T CB 2.282 71.165 68.868 0.026 0.000 1.078 181 T HN 0.114 8.364 8.240 0.017 0.000 0.459 182 S N 0.000 115.724 115.700 0.040 0.000 2.498 182 S HA 0.000 4.486 4.470 0.027 0.000 0.327 182 S CA 0.000 58.219 58.200 0.032 0.000 1.107 182 S CB 0.000 63.225 63.200 0.041 0.000 0.593 182 S HN 0.000 8.344 8.310 0.056 0.000 0.517