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 1wg1_1_A DATA FIRST_RESID 90 DATA SEQUENCE GSSGSSGILV KNLPQDSNcQ EVHDLLKDYD LKYcYVDRNK RTAFVTLLNG DATA SEQUENCE EQAQNAIQMF HQYSFRGKDL IVQLQPTDAL LCSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 90 G C 0.000 174.897 174.900 -0.006 0.000 0.946 90 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 91 S N 1.971 117.668 115.700 -0.006 0.000 2.979 91 S HA 0.165 4.633 4.470 -0.003 0.000 0.243 91 S C 0.537 175.134 174.600 -0.006 0.000 1.036 91 S CA -0.169 58.028 58.200 -0.005 0.000 0.846 91 S CB 0.644 63.842 63.200 -0.004 0.000 0.806 91 S HN 0.112 8.417 8.310 -0.008 0.000 0.568 92 S N 3.324 119.019 115.700 -0.008 0.000 2.572 92 S HA 0.155 4.620 4.470 -0.008 0.000 0.279 92 S C -0.065 174.528 174.600 -0.012 0.000 1.341 92 S CA 0.456 58.650 58.200 -0.010 0.000 1.043 92 S CB 0.379 63.571 63.200 -0.012 0.000 0.887 92 S HN -0.299 8.006 8.310 -0.009 0.000 0.516 93 G N 0.683 109.475 108.800 -0.013 0.000 3.013 93 G HA2 0.289 4.240 3.960 -0.016 0.000 0.278 93 G HA3 0.289 4.241 3.960 -0.014 0.000 0.278 93 G C -1.187 173.699 174.900 -0.022 0.000 1.353 93 G CA -0.711 44.379 45.100 -0.016 0.000 1.043 93 G HN 0.121 8.403 8.290 -0.012 0.000 0.523 94 S N 1.393 117.077 115.700 -0.026 0.000 3.517 94 S HA -0.053 4.398 4.470 -0.032 0.000 0.284 94 S C -0.684 173.892 174.600 -0.040 0.000 1.260 94 S CA 0.334 58.515 58.200 -0.032 0.000 0.975 94 S CB -0.082 63.098 63.200 -0.033 0.000 1.540 94 S HN 0.269 8.565 8.310 -0.024 0.000 0.506 95 S N 5.760 121.437 115.700 -0.037 0.000 3.483 95 S HA -0.049 4.506 4.470 -0.054 -0.117 0.274 95 S C -1.125 173.446 174.600 -0.049 0.000 1.289 95 S CA 0.221 58.395 58.200 -0.044 0.000 0.938 95 S CB -0.354 62.829 63.200 -0.029 0.000 1.453 95 S HN -0.139 8.125 8.310 -0.032 0.027 0.494 96 G N 1.237 109.998 108.800 -0.065 0.000 2.404 96 G HA2 0.364 4.402 3.960 -0.062 0.000 0.298 96 G HA3 0.364 4.537 3.960 -0.029 -0.230 0.298 96 G C -2.963 171.899 174.900 -0.065 0.000 1.577 96 G CA 0.431 45.498 45.100 -0.054 0.000 0.847 96 G HN -0.582 7.634 8.290 -0.077 0.028 0.598 97 I N -5.391 115.143 120.570 -0.061 0.000 2.994 97 I HA 0.830 5.095 4.170 -0.058 -0.129 0.306 97 I C -2.568 173.533 176.117 -0.026 0.000 1.195 97 I CA -2.315 58.943 61.300 -0.070 0.000 1.001 97 I CB 4.430 42.342 38.000 -0.147 0.000 1.244 97 I HN 0.542 8.723 8.210 -0.047 0.000 0.437 98 L N 0.550 121.754 121.223 -0.032 0.000 2.296 98 L HA 0.353 4.661 4.340 -0.052 0.000 0.286 98 L C -0.807 176.001 176.870 -0.103 0.000 1.023 98 L CA -1.071 53.738 54.840 -0.052 0.000 0.812 98 L CB 1.607 43.659 42.059 -0.011 0.000 1.223 98 L HN 0.490 8.579 8.230 -0.042 0.116 0.421 99 V N 6.545 126.361 119.914 -0.164 0.000 2.304 99 V HA 0.166 4.234 4.120 -0.086 0.000 0.262 99 V C -0.899 175.112 176.094 -0.137 0.000 1.061 99 V CA -0.310 61.910 62.300 -0.134 0.000 0.872 99 V CB -1.083 30.653 31.823 -0.145 0.000 1.077 99 V HN 0.455 8.505 8.190 -0.232 0.000 0.480 100 K N 7.128 127.483 120.400 -0.076 0.000 2.210 100 K HA 0.594 4.863 4.320 -0.085 0.000 0.236 100 K C 0.094 176.687 176.600 -0.012 0.000 1.016 100 K CA -2.002 54.253 56.287 -0.054 0.000 0.913 100 K CB 2.267 34.748 32.500 -0.032 0.000 1.141 100 K HN 0.730 8.953 8.250 -0.046 0.000 0.462 101 N N -1.935 116.765 118.700 -0.000 0.000 2.746 101 N HA -0.384 4.369 4.740 0.022 0.000 0.250 101 N C -1.239 174.289 175.510 0.030 0.000 1.055 101 N CA 0.762 53.827 53.050 0.023 0.000 0.699 101 N CB -0.917 37.596 38.487 0.044 0.000 0.919 101 N HN 0.445 8.819 8.380 -0.010 0.000 0.548 102 L N -1.940 119.292 121.223 0.016 0.000 2.379 102 L HA 0.267 4.633 4.340 0.044 0.000 0.269 102 L C -1.778 175.132 176.870 0.066 0.000 1.084 102 L CA -2.001 52.858 54.840 0.033 0.000 0.802 102 L CB 0.335 42.393 42.059 -0.003 0.000 1.175 102 L HN -0.795 7.435 8.230 0.001 0.000 0.448 103 P HA 0.159 4.630 4.420 0.085 0.000 0.296 103 P C -0.314 177.032 177.300 0.077 0.000 1.295 103 P CA -0.541 62.625 63.100 0.110 0.000 0.754 103 P CB 0.547 32.349 31.700 0.169 0.000 1.311 104 Q N -2.899 116.938 119.800 0.061 0.000 2.302 104 Q HA -0.172 4.192 4.340 0.041 0.000 0.202 104 Q C -0.039 175.991 176.000 0.050 0.000 0.936 104 Q CA 2.350 58.180 55.803 0.045 0.000 0.886 104 Q CB -0.116 28.640 28.738 0.031 0.000 0.986 104 Q HN 0.171 8.476 8.270 0.059 0.000 0.487 105 D N -1.885 118.553 120.400 0.064 0.000 2.463 105 D HA 0.162 4.832 4.640 0.050 0.000 0.224 105 D C -0.436 175.926 176.300 0.103 0.000 1.174 105 D CA -0.801 53.238 54.000 0.065 0.000 0.829 105 D CB -0.095 40.734 40.800 0.048 0.000 0.993 105 D HN -0.178 8.235 8.370 0.071 0.000 0.497 106 S N 0.175 115.944 115.700 0.115 0.000 2.562 106 S HA -0.065 4.538 4.470 0.222 0.000 0.281 106 S C -1.373 173.274 174.600 0.078 0.000 1.333 106 S CA 1.118 59.397 58.200 0.131 0.000 1.052 106 S CB 0.576 63.828 63.200 0.087 0.000 0.884 106 S HN -0.267 8.013 8.310 0.096 0.088 0.506 107 N N 3.161 121.907 118.700 0.078 0.000 2.825 107 N HA 0.195 4.949 4.740 0.023 0.000 0.253 107 N C 0.117 175.646 175.510 0.032 0.000 1.426 107 N CA -0.464 52.613 53.050 0.044 0.000 0.851 107 N CB 2.378 40.896 38.487 0.050 0.000 1.470 107 N HN -0.028 8.417 8.380 0.109 0.000 0.517 108 c N 2.242 120.850 118.600 0.013 0.000 2.436 108 c HA -0.356 4.215 4.570 0.001 0.000 0.277 108 c C 1.704 175.833 174.090 0.065 0.000 1.241 108 c CA 3.183 59.522 56.329 0.017 0.000 1.721 108 c CB -1.014 41.491 42.510 -0.007 0.000 2.043 108 c HN 0.682 8.912 8.230 0.000 0.000 0.472 109 Q N -2.154 117.682 119.800 0.061 0.000 2.242 109 Q HA -0.460 3.919 4.340 0.064 0.000 0.211 109 Q C 2.535 178.598 176.000 0.105 0.000 0.992 109 Q CA 3.793 59.637 55.803 0.069 0.000 0.889 109 Q CB -0.462 28.301 28.738 0.042 0.000 0.913 109 Q HN 0.611 8.904 8.270 0.037 0.000 0.422 110 E N -1.573 118.700 120.200 0.122 0.000 2.076 110 E HA -0.153 4.498 4.350 0.210 -0.175 0.190 110 E C 2.537 179.205 176.600 0.114 0.000 0.979 110 E CA 2.792 59.303 56.400 0.184 0.000 0.807 110 E CB -0.057 29.830 29.700 0.312 0.000 0.761 110 E HN -0.716 7.574 8.360 0.102 0.132 0.454 111 V N 0.913 120.844 119.914 0.028 0.000 2.261 111 V HA -0.514 3.547 4.120 -0.099 0.000 0.246 111 V C 1.593 177.716 176.094 0.047 0.000 1.047 111 V CA 4.571 66.853 62.300 -0.031 0.000 1.015 111 V CB -0.266 31.514 31.823 -0.072 0.000 0.642 111 V HN -0.824 7.305 8.190 0.029 0.078 0.446 112 H N -0.362 118.703 119.070 -0.009 0.000 2.265 112 H HA -0.519 4.032 4.556 -0.008 0.000 0.293 112 H C 1.093 176.438 175.328 0.028 0.000 1.089 112 H CA 3.587 59.636 56.048 0.001 0.000 1.244 112 H CB 0.465 30.224 29.762 -0.005 0.000 1.355 112 H HN 0.280 8.544 8.280 0.149 0.106 0.485 113 D N -2.676 117.858 120.400 0.222 0.000 2.149 113 D HA -0.365 4.357 4.640 0.137 0.000 0.198 113 D C 2.365 178.763 176.300 0.163 0.000 0.990 113 D CA 2.515 56.608 54.000 0.155 0.000 0.839 113 D CB -0.110 40.764 40.800 0.124 0.000 0.948 113 D HN -0.711 7.782 8.370 0.205 0.000 0.460 114 L N 0.298 121.619 121.223 0.164 0.000 1.989 114 L HA -0.283 4.170 4.340 0.188 0.000 0.211 114 L C 0.754 177.782 176.870 0.263 0.000 1.071 114 L CA 2.772 57.724 54.840 0.186 0.000 0.749 114 L CB 0.314 42.446 42.059 0.121 0.000 0.890 114 L HN -0.616 7.611 8.230 0.150 0.094 0.431 115 L N -4.273 117.031 121.223 0.134 0.000 2.968 115 L HA 0.023 4.431 4.340 0.112 0.000 0.235 115 L C 0.141 177.102 176.870 0.151 0.000 1.323 115 L CA -0.591 54.297 54.840 0.080 0.000 1.159 115 L CB -1.710 40.278 42.059 -0.119 0.000 1.523 115 L HN -0.213 8.066 8.230 0.081 0.000 0.468 116 K N -1.835 118.662 120.400 0.163 0.000 2.057 116 K HA -0.264 4.150 4.320 0.157 0.000 0.207 116 K C 0.644 177.276 176.600 0.054 0.000 1.049 116 K CA 2.220 58.581 56.287 0.123 0.000 0.931 116 K CB -0.030 32.529 32.500 0.098 0.000 0.714 116 K HN -0.826 7.434 8.250 0.186 0.102 0.440 117 D N -0.835 119.563 120.400 -0.004 0.000 2.149 117 D HA -0.251 4.307 4.640 -0.136 0.000 0.194 117 D C 0.480 176.597 176.300 -0.304 0.000 1.001 117 D CA 2.499 56.374 54.000 -0.208 0.000 0.849 117 D CB 0.170 40.746 40.800 -0.373 0.000 0.939 117 D HN 0.365 8.781 8.370 0.075 0.000 0.449 118 Y N -4.004 116.288 120.300 -0.013 0.000 2.374 118 Y HA 0.059 4.595 4.550 -0.023 0.000 0.322 118 Y C -0.423 175.460 175.900 -0.029 0.000 1.275 118 Y CA -1.574 56.501 58.100 -0.042 0.000 1.307 118 Y CB 1.641 40.035 38.460 -0.110 0.000 1.282 118 Y HN -0.990 7.304 8.280 0.037 0.008 0.509 119 D N 1.238 121.722 120.400 0.140 0.000 2.359 119 D HA 0.149 4.839 4.640 0.083 0.000 0.230 119 D C -1.158 175.163 176.300 0.035 0.000 1.118 119 D CA 0.213 54.260 54.000 0.078 0.000 0.844 119 D CB 0.781 41.618 40.800 0.063 0.000 1.059 119 D HN 0.313 8.785 8.370 0.169 0.000 0.493 120 L N 3.849 125.062 121.223 -0.016 0.000 2.326 120 L HA -0.028 4.382 4.340 -0.088 -0.122 0.278 120 L C 0.421 177.262 176.870 -0.048 0.000 1.092 120 L CA 0.321 55.092 54.840 -0.115 0.000 0.810 120 L CB 0.468 42.286 42.059 -0.401 0.000 1.153 120 L HN 0.419 8.658 8.230 0.016 0.000 0.439 121 K N 2.172 122.568 120.400 -0.007 0.000 2.329 121 K HA 0.146 4.501 4.320 0.059 0.000 0.198 121 K C -0.689 175.991 176.600 0.133 0.000 1.085 121 K CA 0.502 56.826 56.287 0.062 0.000 0.961 121 K CB 1.858 34.401 32.500 0.072 0.000 0.971 121 K HN 0.594 8.836 8.250 -0.013 0.000 0.502 122 Y N -1.976 118.308 120.300 -0.027 0.000 2.581 122 Y HA 0.043 4.602 4.550 0.016 0.000 0.337 122 Y C -2.966 172.938 175.900 0.007 0.000 1.108 122 Y CA -0.046 58.058 58.100 0.007 0.000 1.033 122 Y CB 3.189 41.671 38.460 0.037 0.000 1.318 122 Y HN -0.680 7.666 8.280 0.110 0.000 0.459 123 c N 3.887 122.413 118.600 -0.124 0.000 2.551 123 c HA 0.858 5.751 4.570 0.170 -0.221 0.332 123 c C -2.379 171.790 174.090 0.133 0.000 1.139 123 c CA -2.158 54.192 56.329 0.036 0.000 1.328 123 c CB 2.586 45.041 42.510 -0.093 0.000 1.903 123 c HN 0.222 7.990 8.230 -0.771 0.000 0.459 124 Y N 6.688 127.121 120.300 0.222 0.000 2.488 124 Y HA 0.302 4.968 4.550 0.193 0.000 0.330 124 Y C -2.188 173.815 175.900 0.172 0.000 1.013 124 Y CA -1.022 57.240 58.100 0.271 0.000 1.304 124 Y CB 1.542 40.272 38.460 0.449 0.000 1.098 124 Y HN 0.153 8.686 8.280 0.421 0.000 0.498 125 V N 8.531 128.515 119.914 0.117 0.000 2.488 125 V HA -0.078 4.174 4.120 0.057 -0.098 0.277 125 V C -1.061 175.126 176.094 0.154 0.000 1.046 125 V CA 0.766 63.114 62.300 0.081 0.000 0.986 125 V CB 0.485 32.307 31.823 -0.003 0.000 0.989 125 V HN 0.277 8.431 8.190 -0.062 0.000 0.475 126 D N 8.397 128.882 120.400 0.142 0.000 2.458 126 D HA 0.307 5.079 4.640 0.220 0.000 0.258 126 D C -0.205 176.139 176.300 0.073 0.000 1.134 126 D CA -1.785 52.317 54.000 0.170 0.000 0.915 126 D CB 0.489 41.418 40.800 0.215 0.000 1.028 126 D HN 0.424 8.705 8.370 0.041 0.114 0.508 127 R N 3.774 124.312 120.500 0.063 0.000 2.096 127 R HA -0.426 3.932 4.340 0.030 0.000 0.240 127 R C 2.207 178.532 176.300 0.042 0.000 1.139 127 R CA 4.067 60.192 56.100 0.041 0.000 0.952 127 R CB -0.133 30.190 30.300 0.038 0.000 0.854 127 R HN 0.339 8.651 8.270 0.069 0.000 0.436 128 N N -1.583 117.151 118.700 0.056 0.000 2.069 128 N HA -0.273 4.492 4.740 0.042 0.000 0.196 128 N C 0.618 176.154 175.510 0.042 0.000 1.024 128 N CA 2.474 55.555 53.050 0.051 0.000 0.869 128 N CB 0.074 38.599 38.487 0.063 0.000 1.035 128 N HN 0.266 8.687 8.380 0.069 0.000 0.434 129 K N -4.051 116.377 120.400 0.045 0.000 2.399 129 K HA 0.038 4.374 4.320 0.026 0.000 0.204 129 K C -1.076 175.523 176.600 -0.001 0.000 1.023 129 K CA -1.437 54.867 56.287 0.028 0.000 1.127 129 K CB 0.113 32.639 32.500 0.043 0.000 0.856 129 K HN -0.744 7.538 8.250 0.061 0.004 0.514 130 R N -1.961 118.540 120.500 0.002 0.000 3.184 130 R HA -0.401 3.947 4.340 -0.006 -0.011 0.242 130 R C -1.579 174.682 176.300 -0.066 0.000 0.907 130 R CA 1.038 57.130 56.100 -0.015 0.000 0.618 130 R CB -2.060 28.240 30.300 -0.000 0.000 1.016 130 R HN -0.063 7.975 8.270 0.020 0.244 0.469 131 T N -0.705 113.778 114.554 -0.118 0.000 2.921 131 T HA 0.782 5.241 4.350 -0.240 -0.254 0.297 131 T C -1.793 172.666 174.700 -0.401 0.000 1.013 131 T CA -0.687 61.241 62.100 -0.287 0.000 0.990 131 T CB 3.421 72.057 68.868 -0.387 0.000 1.023 131 T HN -0.288 7.801 8.240 -0.074 0.107 0.447 132 A N 6.451 129.031 122.820 -0.401 0.000 2.310 132 A HA 0.688 5.156 4.320 -0.178 -0.256 0.304 132 A C -1.736 175.657 177.584 -0.318 0.000 1.231 132 A CA -2.084 49.787 52.037 -0.276 0.000 0.799 132 A CB 2.277 21.204 19.000 -0.120 0.000 1.162 132 A HN 0.646 8.481 8.150 -0.342 0.109 0.486 133 F N 4.558 124.559 119.950 0.086 0.000 2.444 133 F HA 0.138 4.670 4.527 0.007 0.000 0.360 133 F C -0.541 175.295 175.800 0.059 0.000 1.106 133 F CA -0.035 57.995 58.000 0.051 0.000 1.170 133 F CB 0.535 39.561 39.000 0.043 0.000 1.113 133 F HN 0.125 8.441 8.300 0.027 0.000 0.521 134 V N 5.054 125.045 119.914 0.129 0.000 2.513 134 V HA 0.614 4.968 4.120 0.078 -0.187 0.299 134 V C -0.386 175.725 176.094 0.029 0.000 1.035 134 V CA -1.378 60.948 62.300 0.043 0.000 0.889 134 V CB 2.313 34.092 31.823 -0.073 0.000 0.988 134 V HN 0.449 8.692 8.190 0.088 0.000 0.440 135 T N 10.394 124.969 114.554 0.035 0.000 2.947 135 T HA 0.306 4.655 4.350 -0.002 0.000 0.337 135 T C -0.886 173.800 174.700 -0.022 0.000 1.139 135 T CA -0.514 61.595 62.100 0.015 0.000 0.992 135 T CB 0.028 68.929 68.868 0.056 0.000 1.043 135 T HN 0.102 8.374 8.240 0.054 0.000 0.498 136 L N 5.395 126.581 121.223 -0.061 0.000 2.464 136 L HA -0.016 4.425 4.340 -0.059 -0.137 0.224 136 L C -0.293 176.565 176.870 -0.021 0.000 1.219 136 L CA 0.626 55.426 54.840 -0.066 0.000 0.831 136 L CB 0.507 42.484 42.059 -0.137 0.000 1.284 136 L HN 0.222 8.407 8.230 -0.076 0.000 0.522 137 L N -1.379 119.847 121.223 0.005 0.000 2.022 137 L HA -0.127 4.223 4.340 0.016 0.000 0.204 137 L C -0.569 176.306 176.870 0.009 0.000 1.076 137 L CA 1.971 56.822 54.840 0.018 0.000 0.749 137 L CB 1.286 43.370 42.059 0.040 0.000 0.903 137 L HN -0.127 8.230 8.230 0.021 -0.115 0.439 138 N N -4.720 113.988 118.700 0.013 0.000 2.457 138 N HA 0.268 5.008 4.740 -0.000 0.000 0.290 138 N C 1.185 176.686 175.510 -0.014 0.000 1.232 138 N CA -1.514 51.539 53.050 0.005 0.000 0.852 138 N CB 2.293 40.792 38.487 0.020 0.000 1.313 138 N HN -0.771 7.885 8.380 0.029 -0.259 0.522 139 G N -0.131 108.659 108.800 -0.017 0.000 2.414 139 G HA2 -0.323 3.712 3.960 -0.046 0.000 0.215 139 G HA3 -0.323 3.623 3.960 -0.024 0.000 0.215 139 G C 0.584 175.467 174.900 -0.028 0.000 1.188 139 G CA 1.803 46.885 45.100 -0.030 0.000 0.783 139 G HN 0.474 8.759 8.290 -0.009 0.000 0.537 140 E N 1.145 121.342 120.200 -0.004 0.000 2.136 140 E HA -0.509 3.844 4.350 0.006 0.000 0.202 140 E C 1.924 178.536 176.600 0.021 0.000 1.019 140 E CA 3.419 59.826 56.400 0.012 0.000 0.819 140 E CB -1.023 28.693 29.700 0.027 0.000 0.739 140 E HN 0.405 8.766 8.360 0.001 0.000 0.458 141 Q N -0.300 119.521 119.800 0.034 0.000 2.077 141 Q HA -0.302 4.175 4.340 0.228 0.000 0.206 141 Q C 1.913 177.809 176.000 -0.173 0.000 0.989 141 Q CA 2.976 58.821 55.803 0.071 0.000 0.853 141 Q CB -0.515 28.307 28.738 0.141 0.000 0.907 141 Q HN 0.167 8.451 8.270 0.032 0.006 0.418 142 A N -0.413 122.279 122.820 -0.212 0.000 1.845 142 A HA -0.356 3.700 4.320 -0.441 0.000 0.215 142 A C 2.239 179.730 177.584 -0.156 0.000 1.195 142 A CA 3.115 54.993 52.037 -0.264 0.000 0.616 142 A CB -1.205 17.684 19.000 -0.184 0.000 0.832 142 A HN -0.261 7.720 8.150 -0.138 0.086 0.443 143 Q N -3.381 116.370 119.800 -0.080 0.000 2.268 143 Q HA -0.435 3.880 4.340 -0.043 0.000 0.213 143 Q C 2.613 178.606 176.000 -0.012 0.000 0.995 143 Q CA 3.287 59.067 55.803 -0.038 0.000 0.901 143 Q CB -0.597 28.132 28.738 -0.014 0.000 0.921 143 Q HN -0.083 8.143 8.270 -0.072 0.000 0.421 144 N N -1.266 117.436 118.700 0.003 0.000 2.414 144 N HA -0.043 4.743 4.740 0.077 0.000 0.189 144 N C 1.551 177.117 175.510 0.093 0.000 1.039 144 N CA 1.843 54.938 53.050 0.075 0.000 0.889 144 N CB 0.767 39.339 38.487 0.142 0.000 1.085 144 N HN -0.887 7.341 8.380 -0.019 0.141 0.442 145 A N 1.901 124.700 122.820 -0.035 0.000 2.009 145 A HA -0.313 4.160 4.320 0.255 0.000 0.222 145 A C 2.201 179.763 177.584 -0.036 0.000 1.175 145 A CA 2.981 54.907 52.037 -0.186 0.000 0.651 145 A CB -0.677 17.624 19.000 -1.164 0.000 0.815 145 A HN 0.333 8.304 8.150 -0.126 0.103 0.459 146 I N -1.602 118.926 120.570 -0.070 0.000 2.052 146 I HA -0.680 3.469 4.170 -0.036 0.000 0.235 146 I C 2.128 178.329 176.117 0.141 0.000 1.046 146 I CA 4.627 65.925 61.300 -0.004 0.000 1.308 146 I CB -0.408 37.564 38.000 -0.047 0.000 1.031 146 I HN 0.413 8.527 8.210 -0.119 0.025 0.395 147 Q N -3.247 116.634 119.800 0.135 0.000 2.079 147 Q HA -0.308 4.200 4.340 0.279 0.000 0.200 147 Q C 1.863 178.011 176.000 0.248 0.000 0.974 147 Q CA 2.204 58.129 55.803 0.205 0.000 0.840 147 Q CB -0.297 28.522 28.738 0.135 0.000 0.898 147 Q HN -0.388 7.931 8.270 0.081 0.000 0.430 148 M N -3.470 116.288 119.600 0.263 0.000 2.267 148 M HA -0.250 4.323 4.480 0.155 0.000 0.263 148 M C 1.377 177.807 176.300 0.217 0.000 1.063 148 M CA 1.431 56.892 55.300 0.268 0.000 1.090 148 M CB -0.273 32.566 32.600 0.398 0.000 1.392 148 M HN 0.108 8.542 8.290 0.240 0.000 0.422 149 F N -7.551 112.447 119.950 0.079 0.000 2.746 149 F HA 0.086 4.625 4.527 0.020 0.000 0.313 149 F C -0.595 175.304 175.800 0.164 0.000 1.095 149 F CA -0.534 57.501 58.000 0.058 0.000 1.224 149 F CB 1.239 40.222 39.000 -0.028 0.000 1.060 149 F HN -0.584 7.888 8.300 0.534 0.149 0.584 150 H N 2.289 121.494 119.070 0.225 0.000 3.064 150 H HA -0.242 4.484 4.556 0.135 -0.090 0.329 150 H C 0.291 175.708 175.328 0.148 0.000 1.020 150 H CA 2.132 58.269 56.048 0.149 0.000 1.402 150 H CB 0.429 30.250 29.762 0.098 0.000 1.379 150 H HN -0.158 8.143 8.280 0.400 0.219 0.594 151 Q N -1.210 118.459 119.800 -0.219 0.000 2.437 151 Q HA -0.572 3.772 4.340 -0.114 -0.073 0.274 151 Q C -1.047 174.922 176.000 -0.051 0.000 1.165 151 Q CA 1.375 57.019 55.803 -0.264 0.000 0.925 151 Q CB -2.497 25.888 28.738 -0.587 0.000 1.327 151 Q HN 0.181 8.555 8.270 0.173 0.000 0.505 152 Y N 1.074 121.358 120.300 -0.026 0.000 2.385 152 Y HA -0.078 4.447 4.550 -0.042 0.000 0.346 152 Y C -0.532 175.395 175.900 0.045 0.000 1.270 152 Y CA 0.375 58.474 58.100 -0.000 0.000 1.472 152 Y CB 1.145 39.622 38.460 0.027 0.000 1.354 152 Y HN -0.550 7.850 8.280 0.251 0.030 0.611 153 S N 3.120 118.143 115.700 -1.127 0.000 2.422 153 S HA 0.033 4.379 4.470 -0.407 -0.121 0.283 153 S C -1.034 173.053 174.600 -0.854 0.000 1.163 153 S CA 0.513 58.218 58.200 -0.825 0.000 1.054 153 S CB -0.326 62.525 63.200 -0.580 0.000 0.967 153 S HN 0.081 7.592 8.310 -1.331 0.000 0.499 154 F N 8.957 128.654 119.950 -0.421 0.000 2.915 154 F HA 0.187 4.628 4.527 -0.144 0.000 0.350 154 F C -1.214 174.541 175.800 -0.075 0.000 1.248 154 F CA 0.342 58.248 58.000 -0.156 0.000 1.084 154 F CB 2.908 41.938 39.000 0.050 0.000 1.391 154 F HN -0.003 8.229 8.300 -0.114 0.000 0.548 155 R N 6.311 126.571 120.500 -0.400 0.000 3.422 155 R HA -0.389 3.784 4.340 -0.279 0.000 0.267 155 R C 0.284 176.523 176.300 -0.102 0.000 1.074 155 R CA 0.365 56.314 56.100 -0.252 0.000 0.718 155 R CB -2.771 27.417 30.300 -0.186 0.000 1.157 155 R HN 0.883 8.829 8.270 -0.540 0.000 0.440 156 G N -5.820 102.915 108.800 -0.110 0.000 2.187 156 G HA2 -0.393 3.515 3.960 -0.087 0.000 0.261 156 G HA3 -0.393 3.529 3.960 -0.063 0.000 0.261 156 G C -0.300 174.577 174.900 -0.038 0.000 1.000 156 G CA 0.559 45.616 45.100 -0.073 0.000 0.718 156 G HN 0.435 8.633 8.290 -0.153 0.000 0.519 157 K N -0.900 119.495 120.400 -0.008 0.000 2.313 157 K HA 0.350 4.676 4.320 0.010 0.000 0.235 157 K C -1.903 174.708 176.600 0.020 0.000 1.035 157 K CA -2.256 54.048 56.287 0.028 0.000 0.868 157 K CB 2.379 34.931 32.500 0.086 0.000 1.232 157 K HN -0.402 7.649 8.250 -0.006 0.195 0.459 158 D N 1.305 121.720 120.400 0.025 0.000 2.485 158 D HA 0.320 5.161 4.640 -0.012 -0.208 0.256 158 D C 0.072 176.408 176.300 0.061 0.000 1.141 158 D CA -0.786 53.220 54.000 0.010 0.000 0.942 158 D CB -0.251 40.532 40.800 -0.028 0.000 1.003 158 D HN 0.086 8.475 8.370 0.032 0.000 0.507 159 L N 2.705 123.995 121.223 0.112 0.000 2.700 159 L HA -0.336 4.056 4.340 0.086 0.000 0.276 159 L C -0.411 176.555 176.870 0.160 0.000 1.200 159 L CA 1.135 56.050 54.840 0.125 0.000 0.951 159 L CB -0.525 41.627 42.059 0.155 0.000 1.226 159 L HN -0.416 7.892 8.230 0.130 0.000 0.489 160 I N 4.974 125.628 120.570 0.140 0.000 2.312 160 I HA 0.010 4.428 4.170 0.414 0.000 0.291 160 I C -0.987 175.199 176.117 0.116 0.000 1.031 160 I CA -0.194 61.230 61.300 0.206 0.000 1.293 160 I CB 0.559 38.643 38.000 0.141 0.000 1.403 160 I HN -0.039 8.225 8.210 0.089 0.000 0.484 161 V N 7.098 127.093 119.914 0.135 0.000 2.435 161 V HA 0.713 5.059 4.120 -0.007 -0.230 0.290 161 V C -0.690 175.374 176.094 -0.050 0.000 1.030 161 V CA -2.329 59.985 62.300 0.024 0.000 0.881 161 V CB 0.164 32.011 31.823 0.041 0.000 0.983 161 V HN -0.011 8.344 8.190 0.276 0.000 0.445 162 Q N 4.361 124.127 119.800 -0.058 0.000 2.668 162 Q HA 0.367 4.654 4.340 -0.089 0.000 0.298 162 Q C -1.115 174.852 176.000 -0.054 0.000 1.071 162 Q CA -2.204 53.560 55.803 -0.066 0.000 0.789 162 Q CB 4.709 33.417 28.738 -0.050 0.000 1.497 162 Q HN 0.023 8.262 8.270 -0.052 0.000 0.460 163 L N -0.545 120.650 121.223 -0.047 0.000 2.468 163 L HA 0.016 4.325 4.340 -0.051 0.000 0.254 163 L C -0.259 176.602 176.870 -0.015 0.000 1.171 163 L CA -0.229 54.587 54.840 -0.039 0.000 0.809 163 L CB 1.049 43.085 42.059 -0.038 0.000 1.155 163 L HN 0.196 8.397 8.230 -0.049 0.000 0.473 164 Q N -0.442 119.350 119.800 -0.014 0.000 2.312 164 Q HA 0.213 4.573 4.340 0.034 0.000 0.236 164 Q C -1.047 174.948 176.000 -0.009 0.000 0.965 164 Q CA -1.676 54.129 55.803 0.003 0.000 0.894 164 Q CB 0.466 29.199 28.738 -0.008 0.000 1.225 164 Q HN 0.118 8.372 8.270 -0.027 0.000 0.478 165 P HA -0.044 4.366 4.420 -0.016 0.000 0.221 165 P C -0.456 176.824 177.300 -0.034 0.000 1.150 165 P CA 0.438 63.524 63.100 -0.023 0.000 0.800 165 P CB 0.132 31.813 31.700 -0.032 0.000 0.787 166 T N 2.176 116.705 114.554 -0.041 0.000 2.393 166 T HA -0.190 4.130 4.350 -0.050 0.000 0.225 166 T C -0.872 173.807 174.700 -0.034 0.000 1.123 166 T CA 1.331 63.405 62.100 -0.043 0.000 1.701 166 T CB -0.229 68.613 68.868 -0.044 0.000 1.100 166 T HN -0.227 7.955 8.240 -0.043 0.033 0.472 167 D N 3.181 123.561 120.400 -0.034 0.000 2.477 167 D HA 0.067 4.692 4.640 -0.025 0.000 0.234 167 D C -0.854 175.430 176.300 -0.027 0.000 1.048 167 D CA -1.614 52.369 54.000 -0.027 0.000 0.959 167 D CB 1.875 42.660 40.800 -0.025 0.000 1.408 167 D HN -0.632 7.715 8.370 -0.038 0.000 0.496 168 A N -0.062 122.745 122.820 -0.023 0.000 2.640 168 A HA 0.117 4.423 4.320 -0.023 0.000 0.282 168 A C -0.877 176.695 177.584 -0.019 0.000 1.357 168 A CA -0.556 51.469 52.037 -0.021 0.000 0.946 168 A CB -0.351 18.637 19.000 -0.018 0.000 1.065 168 A HN 0.398 8.536 8.150 -0.021 0.000 0.541 169 L N -2.045 119.166 121.223 -0.021 0.000 3.762 169 L HA -0.353 3.976 4.340 -0.019 0.000 0.460 169 L C -1.896 174.965 176.870 -0.016 0.000 1.255 169 L CA 0.503 55.332 54.840 -0.019 0.000 0.783 169 L CB -0.382 41.666 42.059 -0.019 0.000 1.600 169 L HN -0.445 7.966 8.230 -0.023 -0.194 0.862 170 L N -5.472 115.742 121.223 -0.015 0.000 2.397 170 L HA 0.301 4.634 4.340 -0.012 0.000 0.263 170 L C 0.408 177.271 176.870 -0.012 0.000 1.136 170 L CA -1.103 53.730 54.840 -0.013 0.000 1.019 170 L CB -1.840 40.212 42.059 -0.012 0.000 1.352 170 L HN -0.415 7.805 8.230 -0.016 0.000 0.420 171 C N 2.653 121.946 119.300 -0.011 0.000 2.398 171 C HA -0.247 4.207 4.460 -0.010 0.000 0.276 171 C C 0.463 175.448 174.990 -0.009 0.000 1.222 171 C CA 1.094 60.107 59.018 -0.010 0.000 1.746 171 C CB 0.221 27.955 27.740 -0.009 0.000 2.039 171 C HN 0.270 8.493 8.230 -0.011 0.000 0.470 172 S N -0.367 115.329 115.700 -0.008 0.000 2.720 172 S HA 0.072 4.538 4.470 -0.007 0.000 0.287 172 S C -1.437 173.159 174.600 -0.007 0.000 1.168 172 S CA -0.329 57.867 58.200 -0.007 0.000 0.832 172 S CB 2.557 65.754 63.200 -0.006 0.000 1.166 172 S HN -0.499 7.806 8.310 -0.008 0.000 0.493 173 G N 0.877 109.673 108.800 -0.006 0.000 4.101 173 G HA2 0.308 4.264 3.960 -0.006 0.000 0.262 173 G HA3 0.308 4.264 3.960 -0.006 0.000 0.262 173 G C -1.459 173.438 174.900 -0.005 0.000 1.181 173 G CA -0.407 44.690 45.100 -0.006 0.000 0.640 173 G HN 0.005 8.292 8.290 -0.006 0.000 0.467 174 P HA 0.057 4.475 4.420 -0.004 0.000 0.226 174 P C -0.443 176.854 177.300 -0.004 0.000 1.153 174 P CA -0.323 62.775 63.100 -0.004 0.000 0.777 174 P CB 0.507 32.205 31.700 -0.004 0.000 0.794 175 S N 0.449 116.147 115.700 -0.004 0.000 3.106 175 S HA -0.235 4.233 4.470 -0.003 0.000 0.363 175 S C 0.248 174.846 174.600 -0.003 0.000 1.191 175 S CA 0.851 59.049 58.200 -0.004 0.000 1.191 175 S CB -0.219 62.979 63.200 -0.004 0.000 0.884 175 S HN -0.345 7.915 8.310 -0.004 0.047 0.526 176 S N 0.947 116.646 115.700 -0.003 0.000 3.549 176 S HA -0.261 4.208 4.470 -0.002 0.000 0.366 176 S C 0.115 174.714 174.600 -0.002 0.000 1.012 176 S CA -0.175 58.024 58.200 -0.002 0.000 1.141 176 S CB -0.791 62.408 63.200 -0.002 0.000 0.910 176 S HN 0.051 8.360 8.310 -0.003 0.000 0.471 177 G N 0.000 108.799 108.800 -0.002 0.000 5.446 177 G HA2 0.000 nan 3.960 nan 0.000 0.244 177 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 177 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 177 G HN 0.000 8.204 8.290 -0.002 0.084 0.925