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 1qlz_19_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMc ITQYERESQA DATA SEQUENCE YYQR 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 125 L HA 0.000 4.270 4.340 -0.117 0.000 0.249 125 L C 0.000 176.857 176.870 -0.022 0.000 1.165 125 L CA 0.000 54.776 54.840 -0.106 0.000 0.813 125 L CB 0.000 41.950 42.059 -0.181 0.000 0.961 126 G N 0.495 109.299 108.800 0.007 0.000 2.850 126 G HA2 -0.242 3.726 3.960 0.012 0.000 0.686 126 G HA3 -0.242 3.732 3.960 0.023 0.000 0.686 126 G C 0.974 175.911 174.900 0.061 0.000 1.164 126 G CA -0.775 44.340 45.100 0.026 0.000 0.826 126 G HN -0.008 8.287 8.290 0.008 0.000 0.586 127 G N 2.775 111.596 108.800 0.035 0.000 2.377 127 G HA2 -0.349 3.598 3.960 -0.021 0.000 0.250 127 G HA3 -0.349 3.592 3.960 -0.032 0.000 0.250 127 G C -0.725 174.142 174.900 -0.054 0.000 1.039 127 G CA 0.276 45.369 45.100 -0.011 0.000 0.625 127 G HN 0.227 8.531 8.290 0.023 0.000 0.526 128 Y N 0.086 120.353 120.300 -0.054 0.000 2.299 128 Y HA -0.146 4.360 4.550 -0.073 0.000 0.335 128 Y C -0.832 175.073 175.900 0.008 0.000 1.287 128 Y CA 1.330 59.408 58.100 -0.037 0.000 1.424 128 Y CB 1.260 39.703 38.460 -0.028 0.000 1.326 128 Y HN -0.638 7.669 8.280 0.237 0.115 0.567 129 M N -0.375 119.317 119.600 0.154 0.000 2.775 129 M HA 0.329 4.923 4.480 0.189 0.000 0.296 129 M C -2.105 174.436 176.300 0.402 0.000 1.248 129 M CA -1.007 54.389 55.300 0.160 0.000 0.800 129 M CB 4.598 37.115 32.600 -0.138 0.000 1.765 129 M HN 0.702 9.071 8.290 0.131 0.000 0.472 130 L N -0.224 121.182 121.223 0.304 0.000 2.349 130 L HA 0.527 5.020 4.340 0.037 -0.130 0.278 130 L C -0.958 176.046 176.870 0.223 0.000 0.996 130 L CA -1.086 53.809 54.840 0.091 0.000 0.825 130 L CB 2.342 44.243 42.059 -0.262 0.000 1.243 130 L HN 0.055 8.437 8.230 0.254 0.000 0.412 131 G N 4.882 113.754 108.800 0.120 0.000 2.621 131 G HA2 0.192 3.842 3.960 -0.517 0.000 0.271 131 G HA3 0.192 4.055 3.960 -0.162 0.000 0.271 131 G C -1.250 173.577 174.900 -0.121 0.000 1.236 131 G CA -1.502 43.477 45.100 -0.202 0.000 0.958 131 G HN 0.296 8.647 8.290 0.102 0.000 0.512 132 S N 0.275 115.890 115.700 -0.141 0.000 2.558 132 S HA -0.224 4.217 4.470 -0.048 0.000 0.293 132 S C -0.132 174.425 174.600 -0.072 0.000 1.292 132 S CA 0.671 58.824 58.200 -0.079 0.000 1.063 132 S CB 0.376 63.533 63.200 -0.072 0.000 0.831 132 S HN 0.043 8.226 8.310 -0.211 0.000 0.499 133 A N 4.727 127.519 122.820 -0.046 0.000 2.462 133 A HA -0.046 4.383 4.320 -0.045 -0.135 0.243 133 A C -0.863 176.707 177.584 -0.024 0.000 1.076 133 A CA 0.395 52.411 52.037 -0.034 0.000 0.773 133 A CB 0.747 19.737 19.000 -0.017 0.000 1.010 133 A HN 0.197 8.327 8.150 -0.034 0.000 0.493 134 M N 1.871 121.461 119.600 -0.016 0.000 2.716 134 M HA 0.231 4.707 4.480 -0.007 0.000 0.278 134 M C -1.131 175.175 176.300 0.011 0.000 1.281 134 M CA -1.444 53.852 55.300 -0.007 0.000 0.814 134 M CB 4.494 37.084 32.600 -0.017 0.000 1.719 134 M HN 0.659 8.940 8.290 -0.014 0.000 0.457 135 S N 1.820 117.528 115.700 0.014 0.000 2.515 135 S HA -0.071 4.419 4.470 0.033 0.000 0.285 135 S C -0.209 174.418 174.600 0.045 0.000 1.265 135 S CA 0.440 58.656 58.200 0.028 0.000 1.079 135 S CB -0.059 63.153 63.200 0.021 0.000 0.877 135 S HN 0.097 8.411 8.310 0.006 0.000 0.493 136 R N 3.268 123.816 120.500 0.080 0.000 2.446 136 R HA 0.012 4.428 4.340 0.126 0.000 0.325 136 R C -1.695 174.696 176.300 0.151 0.000 0.997 136 R CA -1.428 54.758 56.100 0.144 0.000 1.010 136 R CB -0.770 29.654 30.300 0.208 0.000 0.946 136 R HN 0.038 8.353 8.270 0.075 0.000 0.422 137 P HA 0.036 nan 4.420 nan 0.000 0.279 137 P C -0.788 176.558 177.300 0.077 0.000 1.239 137 P CA -1.073 62.041 63.100 0.022 0.000 0.789 137 P CB 0.786 32.446 31.700 -0.066 0.000 0.933 138 I N 2.825 123.420 120.570 0.041 0.000 2.372 138 I HA -0.080 4.278 4.170 0.314 0.000 0.298 138 I C -0.189 175.724 176.117 -0.340 0.000 1.137 138 I CA -2.067 59.253 61.300 0.034 0.000 1.314 138 I CB -2.342 35.710 38.000 0.087 0.000 1.444 138 I HN 0.083 8.289 8.210 -0.008 0.000 0.541 139 I N 7.879 128.230 120.570 -0.366 0.000 2.752 139 I HA -0.258 3.538 4.170 -0.623 0.000 0.287 139 I C -1.075 174.668 176.117 -0.623 0.000 1.188 139 I CA 0.017 60.936 61.300 -0.635 0.000 1.427 139 I CB 0.897 38.385 38.000 -0.853 0.000 1.365 139 I HN -0.385 7.659 8.210 -0.277 0.000 0.585 140 H N 5.944 124.824 119.070 -0.318 0.000 2.597 140 H HA 0.149 5.059 4.556 -0.050 -0.384 0.303 140 H C -0.039 175.113 175.328 -0.295 0.000 1.057 140 H CA -2.040 53.901 56.048 -0.178 0.000 1.261 140 H CB -0.504 29.214 29.762 -0.074 0.000 1.397 140 H HN 0.153 8.066 8.280 -0.612 0.000 0.461 141 F N 3.570 123.608 119.950 0.147 0.000 2.797 141 F HA -0.120 4.451 4.527 0.073 0.000 0.302 141 F C 0.772 176.631 175.800 0.099 0.000 1.130 141 F CA 0.434 58.493 58.000 0.100 0.000 1.387 141 F CB 0.339 39.396 39.000 0.095 0.000 1.107 141 F HN 0.573 9.495 8.300 0.326 -0.426 0.577 142 G N -1.266 107.669 108.800 0.225 0.000 2.225 142 G HA2 -0.390 3.648 3.960 0.130 0.000 0.254 142 G HA3 -0.390 3.636 3.960 0.110 0.000 0.254 142 G C -0.468 174.524 174.900 0.153 0.000 0.988 142 G CA 0.102 45.293 45.100 0.151 0.000 0.625 142 G HN -0.212 8.155 8.290 0.232 0.062 0.527 143 S N 2.197 118.025 115.700 0.213 0.000 2.498 143 S HA 0.208 4.769 4.470 0.151 0.000 0.324 143 S C -0.814 173.926 174.600 0.234 0.000 1.071 143 S CA -1.279 57.040 58.200 0.198 0.000 1.113 143 S CB 1.721 65.042 63.200 0.201 0.000 0.976 143 S HN -0.298 8.097 8.310 0.295 0.092 0.462 144 D N 7.640 128.151 120.400 0.185 0.000 2.310 144 D HA -0.258 4.498 4.640 0.193 0.000 0.212 144 D C 1.724 178.127 176.300 0.173 0.000 0.965 144 D CA 3.533 57.635 54.000 0.170 0.000 0.879 144 D CB -0.379 40.486 40.800 0.110 0.000 0.921 144 D HN 0.782 9.240 8.370 0.148 0.000 0.510 145 Y N 0.302 120.658 120.300 0.093 0.000 2.081 145 Y HA -0.467 4.133 4.550 0.083 0.000 0.280 145 Y C 1.218 177.188 175.900 0.117 0.000 1.163 145 Y CA 3.126 61.274 58.100 0.080 0.000 1.135 145 Y CB 0.019 38.497 38.460 0.029 0.000 0.970 145 Y HN -0.118 8.300 8.280 0.300 0.042 0.498 146 E N -1.992 118.235 120.200 0.046 0.000 2.107 146 E HA -0.404 3.825 4.350 -0.202 0.000 0.191 146 E C 2.148 178.840 176.600 0.154 0.000 0.982 146 E CA 2.893 59.274 56.400 -0.032 0.000 0.809 146 E CB -0.215 29.456 29.700 -0.048 0.000 0.756 146 E HN -0.361 8.035 8.360 0.236 0.106 0.459 147 D N 0.334 120.939 120.400 0.342 0.000 2.087 147 D HA -0.264 4.801 4.640 0.708 0.000 0.192 147 D C 2.329 178.782 176.300 0.255 0.000 0.993 147 D CA 3.600 57.869 54.000 0.449 0.000 0.828 147 D CB -0.281 40.734 40.800 0.359 0.000 0.968 147 D HN -0.386 8.166 8.370 0.303 0.000 0.448 148 R N -1.068 119.491 120.500 0.098 0.000 2.189 148 R HA -0.274 4.040 4.340 -0.043 0.000 0.218 148 R C 1.530 177.778 176.300 -0.088 0.000 1.074 148 R CA 2.367 58.455 56.100 -0.020 0.000 0.991 148 R CB -0.197 30.091 30.300 -0.020 0.000 0.883 148 R HN -0.155 8.177 8.270 0.103 0.000 0.457 149 Y N 1.521 121.671 120.300 -0.249 0.000 2.133 149 Y HA -0.377 3.995 4.550 -0.297 0.000 0.287 149 Y C 1.404 177.206 175.900 -0.163 0.000 1.134 149 Y CA 3.652 61.578 58.100 -0.290 0.000 1.133 149 Y CB -0.219 37.979 38.460 -0.436 0.000 0.987 149 Y HN -0.226 7.890 8.280 -0.014 0.156 0.502 150 Y N 0.009 120.222 120.300 -0.145 0.000 2.128 150 Y HA -0.552 3.725 4.550 -0.454 0.000 0.284 150 Y C 1.508 177.211 175.900 -0.329 0.000 1.154 150 Y CA 3.307 61.212 58.100 -0.326 0.000 1.149 150 Y CB -0.173 38.153 38.460 -0.223 0.000 0.976 150 Y HN 0.032 8.446 8.280 0.223 0.000 0.505 151 R N -1.692 118.343 120.500 -0.775 0.000 2.105 151 R HA -0.447 3.103 4.340 -1.317 0.000 0.239 151 R C 2.175 178.188 176.300 -0.479 0.000 1.135 151 R CA 3.218 58.847 56.100 -0.784 0.000 0.967 151 R CB -0.235 29.850 30.300 -0.357 0.000 0.861 151 R HN -0.161 7.867 8.270 -0.327 0.045 0.442 152 E N -2.451 117.548 120.200 -0.335 0.000 2.047 152 E HA -0.293 3.940 4.350 -0.195 0.000 0.191 152 E C 1.843 178.360 176.600 -0.138 0.000 0.987 152 E CA 2.848 59.116 56.400 -0.221 0.000 0.799 152 E CB 0.030 29.620 29.700 -0.183 0.000 0.752 152 E HN -0.197 7.972 8.360 -0.319 0.000 0.449 153 N N -1.907 116.676 118.700 -0.195 0.000 2.550 153 N HA -0.170 4.648 4.740 0.129 0.000 0.186 153 N C 1.862 177.389 175.510 0.029 0.000 1.110 153 N CA 2.122 55.151 53.050 -0.036 0.000 0.912 153 N CB -0.019 38.404 38.487 -0.106 0.000 0.968 153 N HN -0.794 7.377 8.380 -0.348 0.000 0.448 154 M N -0.797 118.673 119.600 -0.216 0.000 2.358 154 M HA -0.355 3.963 4.480 -0.270 0.000 0.264 154 M C 0.887 177.269 176.300 0.138 0.000 1.064 154 M CA 3.833 58.994 55.300 -0.231 0.000 1.093 154 M CB -0.918 31.308 32.600 -0.624 0.000 1.401 154 M HN 0.003 7.851 8.290 -0.454 0.170 0.440 155 H N -0.874 118.190 119.070 -0.010 0.000 2.352 155 H HA -0.285 4.297 4.556 0.043 0.000 0.299 155 H C 2.209 177.614 175.328 0.128 0.000 1.097 155 H CA 2.617 58.694 56.048 0.047 0.000 1.311 155 H CB -0.529 29.239 29.762 0.011 0.000 1.377 155 H HN -0.153 8.379 8.280 0.469 0.030 0.504 156 R N -2.334 118.074 120.500 -0.153 0.000 2.240 156 R HA -0.180 4.124 4.340 -0.060 0.000 0.203 156 R C 0.509 176.961 176.300 0.255 0.000 1.011 156 R CA 0.190 56.269 56.100 -0.036 0.000 1.007 156 R CB 0.286 30.505 30.300 -0.134 0.000 0.911 156 R HN -0.417 7.670 8.270 -0.286 0.012 0.468 157 Y N 0.065 120.442 120.300 0.128 0.000 2.385 157 Y HA -0.155 4.521 4.550 0.210 0.000 0.346 157 Y C -1.567 174.414 175.900 0.136 0.000 1.270 157 Y CA -1.071 57.134 58.100 0.175 0.000 1.472 157 Y CB -0.518 38.083 38.460 0.236 0.000 1.354 157 Y HN -0.743 7.658 8.280 0.497 0.177 0.611 158 P HA -0.010 nan 4.420 nan 0.000 0.269 158 P C -1.405 175.917 177.300 0.035 0.000 1.209 158 P CA -0.042 63.022 63.100 -0.060 0.000 0.776 158 P CB 0.711 32.201 31.700 -0.351 0.000 0.876 159 N N -1.748 116.968 118.700 0.027 0.000 2.250 159 N HA -0.050 4.723 4.740 0.056 0.000 0.190 159 N C -1.457 174.043 175.510 -0.018 0.000 1.116 159 N CA -0.032 53.035 53.050 0.029 0.000 0.881 159 N CB 0.828 39.338 38.487 0.039 0.000 1.006 159 N HN 0.190 8.582 8.380 0.019 0.000 0.491 160 Q N -4.786 114.976 119.800 -0.065 0.000 2.511 160 Q HA 0.231 4.523 4.340 -0.080 0.000 0.289 160 Q C -1.779 174.132 176.000 -0.148 0.000 1.021 160 Q CA -1.566 54.174 55.803 -0.106 0.000 0.785 160 Q CB 4.046 32.709 28.738 -0.125 0.000 1.472 160 Q HN -0.702 7.523 8.270 -0.074 0.000 0.411 161 V N -5.275 114.563 119.914 -0.127 0.000 2.628 161 V HA 0.346 4.420 4.120 -0.076 0.000 0.306 161 V C -1.308 174.775 176.094 -0.018 0.000 1.045 161 V CA -2.097 60.162 62.300 -0.068 0.000 0.905 161 V CB 2.286 34.105 31.823 -0.006 0.000 0.997 161 V HN 0.234 8.355 8.190 -0.116 0.000 0.436 162 Y N 5.062 125.419 120.300 0.094 0.000 2.359 162 Y HA 0.229 5.107 4.550 0.311 -0.141 0.330 162 Y C -0.244 175.914 175.900 0.429 0.000 1.143 162 Y CA 1.381 59.620 58.100 0.231 0.000 1.318 162 Y CB 0.399 38.884 38.460 0.042 0.000 1.234 162 Y HN -0.136 8.288 8.280 0.241 0.000 0.522 163 Y N 0.699 121.274 120.300 0.459 0.000 2.715 163 Y HA 0.408 5.106 4.550 0.246 0.000 0.331 163 Y C -2.795 173.121 175.900 0.027 0.000 1.197 163 Y CA -2.353 55.922 58.100 0.293 0.000 1.079 163 Y CB 2.610 41.263 38.460 0.321 0.000 1.298 163 Y HN 0.906 9.530 8.280 0.770 0.118 0.477 164 R N -1.150 119.160 120.500 -0.317 0.000 2.771 164 R HA 0.447 4.343 4.340 -0.740 0.000 0.274 164 R C -2.293 173.837 176.300 -0.282 0.000 0.987 164 R CA -3.171 52.608 56.100 -0.535 0.000 0.908 164 R CB 3.239 33.214 30.300 -0.543 0.000 1.213 164 R HN 0.276 8.766 8.270 0.366 0.000 0.468 165 P HA 0.045 nan 4.420 nan 0.000 0.273 165 P C -0.442 176.878 177.300 0.033 0.000 1.250 165 P CA -0.687 62.373 63.100 -0.065 0.000 0.793 165 P CB 0.667 32.326 31.700 -0.067 0.000 1.011 166 M N 1.111 120.765 119.600 0.090 0.000 3.237 166 M HA 0.022 4.558 4.480 0.094 0.000 0.266 166 M C 0.133 176.497 176.300 0.107 0.000 1.456 166 M CA 0.245 55.614 55.300 0.115 0.000 1.593 166 M CB -1.788 30.922 32.600 0.183 0.000 1.129 166 M HN 0.403 8.758 8.290 0.109 0.000 0.547 167 D N 3.097 123.545 120.400 0.080 0.000 2.096 167 D HA -0.241 4.432 4.640 0.056 0.000 0.207 167 D C 0.505 176.864 176.300 0.099 0.000 0.976 167 D CA 2.366 56.408 54.000 0.070 0.000 0.875 167 D CB -0.154 40.669 40.800 0.039 0.000 1.009 167 D HN -0.032 8.338 8.370 0.071 0.043 0.449 168 E N -2.227 118.047 120.200 0.122 0.000 2.661 168 E HA -0.022 4.394 4.350 0.110 0.000 0.202 168 E C 1.477 178.169 176.600 0.154 0.000 0.911 168 E CA -0.288 56.188 56.400 0.127 0.000 1.581 168 E CB 0.849 30.618 29.700 0.115 0.000 1.667 168 E HN -0.273 8.169 8.360 0.137 0.000 0.911 169 Y N 2.678 122.995 120.300 0.027 0.000 2.206 169 Y HA -0.309 4.258 4.550 0.028 0.000 0.292 169 Y C 0.827 176.725 175.900 -0.003 0.000 1.123 169 Y CA 2.371 60.489 58.100 0.029 0.000 1.142 169 Y CB 1.373 39.873 38.460 0.067 0.000 1.006 169 Y HN -0.557 8.188 8.280 0.294 -0.289 0.518 170 S N -0.792 114.979 115.700 0.119 0.000 4.152 170 S HA -0.499 3.898 4.470 -0.122 0.000 0.538 170 S C 0.080 174.586 174.600 -0.157 0.000 1.122 170 S CA 2.083 60.246 58.200 -0.062 0.000 3.542 170 S CB -1.044 62.098 63.200 -0.096 0.000 2.163 170 S HN 0.246 8.674 8.310 0.197 0.000 0.456 171 N N 0.179 118.747 118.700 -0.220 0.000 4.654 171 N HA -0.288 4.328 4.740 -0.206 0.000 0.343 171 N C -0.700 174.550 175.510 -0.434 0.000 1.678 171 N CA 0.825 53.725 53.050 -0.250 0.000 2.945 171 N CB 0.421 38.764 38.487 -0.240 0.000 0.396 171 N HN -0.164 8.111 8.380 -0.176 0.000 0.828 172 Q N 1.653 121.257 119.800 -0.327 0.000 1.786 172 Q HA -0.279 3.424 4.340 -1.062 0.000 0.353 172 Q C 1.019 176.901 176.000 -0.196 0.000 0.943 172 Q CA 2.001 57.553 55.803 -0.418 0.000 0.879 172 Q CB 0.521 29.205 28.738 -0.090 0.000 1.049 172 Q HN 0.112 8.272 8.270 -0.182 0.000 0.435 173 N N 0.298 118.955 118.700 -0.071 0.000 2.069 173 N HA -0.323 4.425 4.740 0.014 0.000 0.191 173 N C 2.168 177.713 175.510 0.059 0.000 1.031 173 N CA 3.487 56.537 53.050 0.000 0.000 0.852 173 N CB -0.563 37.923 38.487 -0.002 0.000 1.018 173 N HN 0.291 8.634 8.380 -0.063 0.000 0.423 174 N N -0.404 118.326 118.700 0.050 0.000 2.309 174 N HA -0.236 4.581 4.740 0.127 0.000 0.182 174 N C 1.669 177.316 175.510 0.229 0.000 1.018 174 N CA 2.455 55.576 53.050 0.119 0.000 0.876 174 N CB -0.451 38.075 38.487 0.066 0.000 0.972 174 N HN 0.020 8.398 8.380 -0.003 0.000 0.434 175 F N 2.078 122.063 119.950 0.058 0.000 2.146 175 F HA -0.285 4.392 4.527 0.249 0.000 0.298 175 F C 1.351 177.194 175.800 0.071 0.000 1.096 175 F CA 3.530 61.596 58.000 0.111 0.000 1.275 175 F CB 0.141 39.149 39.000 0.013 0.000 1.008 175 F HN -0.073 8.324 8.300 0.215 0.032 0.480 176 V N 1.618 121.646 119.914 0.189 0.000 2.343 176 V HA -0.564 3.572 4.120 0.028 0.000 0.247 176 V C 1.662 177.757 176.094 0.002 0.000 1.051 176 V CA 4.539 66.883 62.300 0.074 0.000 1.036 176 V CB -0.639 31.247 31.823 0.105 0.000 0.654 176 V HN -0.543 7.781 8.190 0.224 0.000 0.451 177 H N -0.277 118.784 119.070 -0.014 0.000 2.421 177 H HA -0.408 4.131 4.556 -0.028 0.000 0.298 177 H C 2.017 177.315 175.328 -0.050 0.000 1.087 177 H CA 4.272 60.306 56.048 -0.023 0.000 1.330 177 H CB 0.178 29.939 29.762 -0.001 0.000 1.388 177 H HN 0.171 8.515 8.280 0.201 0.057 0.526 178 D N -0.188 120.203 120.400 -0.014 0.000 2.103 178 D HA -0.192 4.407 4.640 -0.068 0.000 0.199 178 D C 1.853 178.043 176.300 -0.184 0.000 0.978 178 D CA 4.537 58.487 54.000 -0.083 0.000 0.829 178 D CB 0.379 41.160 40.800 -0.032 0.000 0.981 178 D HN -0.194 8.108 8.370 0.054 0.100 0.464 179 c N 0.456 118.911 118.600 -0.242 0.000 2.413 179 c HA -0.130 4.362 4.570 -0.130 0.000 0.277 179 c C 2.202 176.198 174.090 -0.156 0.000 1.265 179 c CA 2.718 58.932 56.329 -0.191 0.000 1.752 179 c CB -1.773 40.603 42.510 -0.224 0.000 1.998 179 c HN 0.121 8.097 8.230 -0.314 0.066 0.489 180 V N 2.602 122.410 119.914 -0.176 0.000 2.233 180 V HA -0.580 3.444 4.120 -0.160 0.000 0.247 180 V C 1.929 177.887 176.094 -0.227 0.000 1.050 180 V CA 5.429 67.612 62.300 -0.195 0.000 1.010 180 V CB -0.352 31.337 31.823 -0.222 0.000 0.637 180 V HN 0.458 8.533 8.190 -0.177 0.008 0.444 181 N N -1.124 117.417 118.700 -0.265 0.000 2.069 181 N HA -0.318 4.286 4.740 -0.226 0.000 0.191 181 N C 2.290 177.663 175.510 -0.229 0.000 1.031 181 N CA 3.448 56.355 53.050 -0.238 0.000 0.852 181 N CB -0.086 38.270 38.487 -0.218 0.000 1.018 181 N HN -0.795 7.405 8.380 -0.299 0.000 0.423 182 I N -0.200 120.200 120.570 -0.284 0.000 2.091 182 I HA -0.497 3.452 4.170 -0.369 0.000 0.239 182 I C 1.598 177.541 176.117 -0.291 0.000 1.061 182 I CA 3.993 65.062 61.300 -0.385 0.000 1.317 182 I CB -0.317 37.264 38.000 -0.698 0.000 1.031 182 I HN 0.502 8.542 8.210 -0.284 0.000 0.401 183 T N 2.193 116.640 114.554 -0.178 0.000 2.746 183 T HA -0.362 4.041 4.350 0.088 0.000 0.267 183 T C 2.294 176.898 174.700 -0.160 0.000 1.039 183 T CA 5.194 67.262 62.100 -0.054 0.000 1.142 183 T CB -0.381 68.476 68.868 -0.018 0.000 0.866 183 T HN -0.180 7.956 8.240 -0.173 0.000 0.444 184 I N 1.621 122.061 120.570 -0.216 0.000 2.163 184 I HA -0.516 3.460 4.170 -0.323 0.000 0.243 184 I C 1.548 177.579 176.117 -0.143 0.000 1.085 184 I CA 3.693 64.852 61.300 -0.234 0.000 1.347 184 I CB -0.533 37.330 38.000 -0.228 0.000 1.044 184 I HN 0.256 8.337 8.210 -0.215 0.000 0.408 185 K N 0.392 120.708 120.400 -0.141 0.000 2.009 185 K HA -0.472 3.805 4.320 -0.071 0.000 0.210 185 K C 2.346 178.898 176.600 -0.081 0.000 1.049 185 K CA 3.567 59.788 56.287 -0.109 0.000 0.929 185 K CB -0.267 32.143 32.500 -0.150 0.000 0.714 185 K HN 0.106 8.081 8.250 -0.174 0.170 0.440 186 Q N -4.044 115.676 119.800 -0.133 0.000 2.291 186 Q HA -0.315 3.953 4.340 -0.120 0.000 0.206 186 Q C 2.866 178.910 176.000 0.072 0.000 0.976 186 Q CA 2.971 58.707 55.803 -0.111 0.000 0.875 186 Q CB -0.347 28.195 28.738 -0.326 0.000 0.927 186 Q HN 0.207 8.355 8.270 -0.204 0.000 0.450 187 H N 1.304 120.336 119.070 -0.063 0.000 2.276 187 H HA -0.136 4.460 4.556 0.068 0.000 0.301 187 H C 2.677 178.114 175.328 0.180 0.000 1.073 187 H CA 3.175 59.221 56.048 -0.003 0.000 1.311 187 H CB -0.122 29.468 29.762 -0.287 0.000 1.379 187 H HN -0.029 8.189 8.280 0.088 0.115 0.494 188 T N 0.638 115.329 114.554 0.228 0.000 3.052 188 T HA -0.294 4.326 4.350 0.451 0.000 0.270 188 T C 0.716 175.482 174.700 0.110 0.000 1.147 188 T CA 3.255 65.499 62.100 0.241 0.000 1.089 188 T CB -0.469 68.480 68.868 0.134 0.000 0.875 188 T HN 0.241 8.437 8.240 0.106 0.107 0.541 189 V N 0.267 120.216 119.914 0.059 0.000 3.050 189 V HA 0.020 4.144 4.120 0.008 0.000 0.223 189 V C 1.257 177.356 176.094 0.008 0.000 1.162 189 V CA 2.836 65.143 62.300 0.011 0.000 1.247 189 V CB 0.415 32.223 31.823 -0.024 0.000 1.125 189 V HN -0.170 7.895 8.190 0.060 0.162 0.508 190 T N 1.589 116.147 114.554 0.007 0.000 2.833 190 T HA -0.229 4.115 4.350 -0.010 0.000 0.269 190 T C 1.246 175.936 174.700 -0.016 0.000 1.054 190 T CA 4.082 66.181 62.100 -0.001 0.000 1.135 190 T CB -0.326 68.551 68.868 0.015 0.000 0.869 190 T HN -0.241 8.001 8.240 0.003 0.000 0.466 191 T N 1.216 115.755 114.554 -0.024 0.000 3.009 191 T HA 0.062 4.358 4.350 -0.090 0.000 0.258 191 T C 1.791 176.430 174.700 -0.102 0.000 1.063 191 T CA 3.275 65.325 62.100 -0.082 0.000 1.139 191 T CB 0.247 69.006 68.868 -0.182 0.000 0.890 191 T HN -0.229 7.900 8.240 0.020 0.123 0.471 192 T N 4.930 119.451 114.554 -0.056 0.000 2.904 192 T HA -0.055 4.241 4.350 -0.247 -0.094 0.267 192 T C 1.718 176.363 174.700 -0.091 0.000 1.059 192 T CA 3.823 65.849 62.100 -0.123 0.000 1.137 192 T CB -0.420 68.419 68.868 -0.049 0.000 0.879 192 T HN -0.349 7.914 8.240 0.038 0.000 0.467 193 T N 4.327 118.848 114.554 -0.054 0.000 2.760 193 T HA -0.307 4.018 4.350 -0.043 0.000 0.269 193 T C 0.565 175.231 174.700 -0.057 0.000 1.047 193 T CA 3.603 65.675 62.100 -0.047 0.000 1.139 193 T CB -0.112 68.737 68.868 -0.032 0.000 0.855 193 T HN 0.383 8.492 8.240 -0.035 0.110 0.471 194 K N -1.343 119.014 120.400 -0.073 0.000 2.522 194 K HA 0.085 4.372 4.320 -0.055 0.000 0.194 194 K C 0.518 177.065 176.600 -0.087 0.000 1.026 194 K CA -0.459 55.784 56.287 -0.073 0.000 1.119 194 K CB -0.139 32.316 32.500 -0.075 0.000 0.856 194 K HN -0.591 7.435 8.250 -0.083 0.174 0.513 195 G N -1.088 107.654 108.800 -0.096 0.000 2.198 195 G HA2 -0.308 3.603 3.960 -0.083 0.000 0.260 195 G HA3 -0.308 3.593 3.960 -0.099 0.000 0.260 195 G C -0.680 174.129 174.900 -0.152 0.000 1.025 195 G CA 0.315 45.352 45.100 -0.105 0.000 0.769 195 G HN -0.178 7.861 8.290 -0.093 0.195 0.507 196 E N -0.298 119.769 120.200 -0.223 0.000 2.546 196 E HA 0.182 4.359 4.350 -0.289 0.000 0.227 196 E C -2.043 174.190 176.600 -0.612 0.000 1.009 196 E CA -2.338 53.851 56.400 -0.352 0.000 0.813 196 E CB 0.600 30.107 29.700 -0.322 0.000 1.269 196 E HN -0.596 7.615 8.360 -0.208 0.024 0.432 197 N N 4.671 123.089 118.700 -0.470 0.000 2.472 197 N HA 0.108 4.551 4.740 -0.496 0.000 0.277 197 N C -0.262 174.925 175.510 -0.539 0.000 1.081 197 N CA 0.115 52.891 53.050 -0.456 0.000 0.973 197 N CB 0.965 39.336 38.487 -0.193 0.000 1.105 197 N HN 0.248 8.437 8.380 -0.319 0.000 0.470 198 F N 4.012 123.955 119.950 -0.011 0.000 2.390 198 F HA 0.119 4.657 4.527 0.019 0.000 0.307 198 F C 0.507 176.318 175.800 0.019 0.000 1.227 198 F CA 0.134 58.139 58.000 0.009 0.000 1.179 198 F CB 0.914 39.917 39.000 0.005 0.000 1.280 198 F HN 0.264 8.312 8.300 -0.421 0.000 0.548 199 T N -4.031 110.664 114.554 0.235 0.000 2.926 199 T HA 0.113 4.531 4.350 0.112 0.000 0.289 199 T C 0.276 175.060 174.700 0.140 0.000 1.054 199 T CA -1.977 60.211 62.100 0.147 0.000 1.015 199 T CB 3.112 72.053 68.868 0.121 0.000 1.167 199 T HN -0.597 7.827 8.240 0.306 0.000 0.526 200 E N 0.847 121.102 120.200 0.092 0.000 2.058 200 E HA -0.281 4.106 4.350 0.063 0.000 0.194 200 E C 1.654 178.294 176.600 0.067 0.000 0.997 200 E CA 4.365 60.805 56.400 0.067 0.000 0.801 200 E CB -0.301 29.427 29.700 0.047 0.000 0.746 200 E HN 0.612 9.019 8.360 0.077 0.000 0.450 201 T N -0.255 114.342 114.554 0.072 0.000 2.788 201 T HA -0.306 4.067 4.350 0.038 0.000 0.268 201 T C 1.944 176.705 174.700 0.102 0.000 1.044 201 T CA 4.613 66.750 62.100 0.062 0.000 1.139 201 T CB -0.660 68.233 68.868 0.041 0.000 0.867 201 T HN -0.026 8.257 8.240 0.072 0.000 0.454 202 D N 1.626 122.125 120.400 0.165 0.000 2.144 202 D HA -0.134 4.680 4.640 0.290 0.000 0.200 202 D C 1.945 178.295 176.300 0.083 0.000 0.978 202 D CA 2.834 56.966 54.000 0.219 0.000 0.833 202 D CB -0.377 40.609 40.800 0.309 0.000 0.961 202 D HN -0.558 7.813 8.370 0.169 0.100 0.470 203 V N 1.057 120.989 119.914 0.030 0.000 2.270 203 V HA -0.515 3.472 4.120 -0.223 0.000 0.245 203 V C 1.784 177.846 176.094 -0.053 0.000 1.043 203 V CA 4.259 66.511 62.300 -0.080 0.000 1.014 203 V CB -0.131 31.669 31.823 -0.038 0.000 0.645 203 V HN -0.378 7.705 8.190 0.080 0.155 0.447 204 K N 0.189 120.596 120.400 0.011 0.000 2.074 204 K HA -0.272 4.251 4.320 0.019 -0.193 0.209 204 K C 2.826 179.482 176.600 0.094 0.000 1.048 204 K CA 3.381 59.693 56.287 0.041 0.000 0.926 204 K CB -0.207 32.327 32.500 0.057 0.000 0.713 204 K HN -0.122 8.145 8.250 0.028 0.000 0.444 205 M N -0.923 118.752 119.600 0.125 0.000 2.117 205 M HA -0.428 4.283 4.480 0.386 0.000 0.262 205 M C 2.312 178.756 176.300 0.239 0.000 1.065 205 M CA 3.799 59.244 55.300 0.241 0.000 1.114 205 M CB 0.067 32.804 32.600 0.229 0.000 1.361 205 M HN -0.154 8.193 8.290 0.096 0.000 0.408 206 M N -0.240 119.400 119.600 0.067 0.000 2.080 206 M HA -0.487 3.913 4.480 -0.133 0.000 0.260 206 M C 1.805 178.024 176.300 -0.135 0.000 1.068 206 M CA 4.531 59.715 55.300 -0.194 0.000 1.109 206 M CB -0.286 31.991 32.600 -0.538 0.000 1.342 206 M HN 0.085 8.313 8.290 0.009 0.067 0.405 207 E N -0.694 119.441 120.200 -0.108 0.000 2.070 207 E HA -0.510 3.751 4.350 -0.147 0.000 0.197 207 E C 2.448 179.007 176.600 -0.067 0.000 1.004 207 E CA 3.370 59.709 56.400 -0.102 0.000 0.805 207 E CB -0.401 29.253 29.700 -0.077 0.000 0.744 207 E HN 0.437 8.564 8.360 -0.094 0.176 0.451 208 R N -1.497 118.992 120.500 -0.018 0.000 2.080 208 R HA -0.245 4.065 4.340 -0.050 0.000 0.236 208 R C 2.547 178.793 176.300 -0.090 0.000 1.137 208 R CA 2.418 58.491 56.100 -0.045 0.000 0.943 208 R CB -0.616 29.673 30.300 -0.020 0.000 0.846 208 R HN -0.306 7.983 8.270 0.031 0.000 0.431 209 V N 0.239 120.099 119.914 -0.090 0.000 2.287 209 V HA -0.420 3.619 4.120 -0.135 0.000 0.248 209 V C 1.726 177.778 176.094 -0.070 0.000 1.053 209 V CA 4.551 66.795 62.300 -0.094 0.000 1.027 209 V CB -0.290 31.518 31.823 -0.025 0.000 0.646 209 V HN -0.419 7.675 8.190 -0.046 0.068 0.447 210 V N -0.427 119.434 119.914 -0.089 0.000 2.295 210 V HA -0.499 3.571 4.120 -0.082 0.000 0.246 210 V C 2.047 178.104 176.094 -0.061 0.000 1.049 210 V CA 4.346 66.591 62.300 -0.093 0.000 1.024 210 V CB -1.068 30.669 31.823 -0.143 0.000 0.648 210 V HN 0.360 8.488 8.190 -0.104 0.000 0.447 211 E N 0.767 120.930 120.200 -0.061 0.000 2.049 211 E HA -0.459 3.879 4.350 -0.020 0.000 0.198 211 E C 2.515 179.106 176.600 -0.016 0.000 1.007 211 E CA 3.744 60.124 56.400 -0.033 0.000 0.809 211 E CB -0.103 29.576 29.700 -0.036 0.000 0.749 211 E HN 0.214 8.529 8.360 -0.075 0.000 0.450 212 Q N -1.500 118.276 119.800 -0.040 0.000 2.045 212 Q HA -0.344 3.976 4.340 -0.033 0.000 0.206 212 Q C 2.861 178.851 176.000 -0.017 0.000 0.991 212 Q CA 2.983 58.762 55.803 -0.040 0.000 0.851 212 Q CB -0.294 28.396 28.738 -0.079 0.000 0.911 212 Q HN -0.038 8.195 8.270 -0.061 0.000 0.418 213 M N -0.867 118.721 119.600 -0.020 0.000 2.159 213 M HA -0.356 4.118 4.480 -0.010 0.000 0.263 213 M C 2.383 178.692 176.300 0.016 0.000 1.063 213 M CA 4.443 59.737 55.300 -0.010 0.000 1.110 213 M CB 0.015 32.602 32.600 -0.021 0.000 1.374 213 M HN -0.177 8.094 8.290 -0.032 0.000 0.411 214 c N 0.391 119.013 118.600 0.035 0.000 2.457 214 c HA -0.257 4.374 4.570 0.101 0.000 0.278 214 c C 1.947 176.138 174.090 0.167 0.000 1.309 214 c CA 3.838 60.227 56.329 0.100 0.000 1.735 214 c CB -1.806 40.757 42.510 0.087 0.000 1.992 214 c HN 0.142 8.291 8.230 0.013 0.089 0.493 215 I N 0.426 121.072 120.570 0.126 0.000 2.151 215 I HA -0.706 3.599 4.170 0.225 0.000 0.243 215 I C 1.415 177.616 176.117 0.140 0.000 1.080 215 I CA 5.066 66.457 61.300 0.152 0.000 1.339 215 I CB -0.153 37.898 38.000 0.085 0.000 1.039 215 I HN 0.670 8.927 8.210 0.077 0.000 0.409 216 T N 0.924 115.521 114.554 0.070 0.000 2.674 216 T HA -0.461 3.900 4.350 0.017 0.000 0.265 216 T C 1.721 176.436 174.700 0.024 0.000 1.039 216 T CA 4.989 67.106 62.100 0.029 0.000 1.150 216 T CB -0.468 68.402 68.868 0.004 0.000 0.864 216 T HN -0.616 7.655 8.240 0.052 0.000 0.427 217 Q N 2.279 122.099 119.800 0.034 0.000 2.124 217 Q HA -0.317 3.988 4.340 -0.058 0.000 0.202 217 Q C 1.962 177.987 176.000 0.043 0.000 0.977 217 Q CA 2.803 58.599 55.803 -0.012 0.000 0.850 217 Q CB -1.217 27.470 28.738 -0.085 0.000 0.901 217 Q HN 0.133 8.429 8.270 0.044 0.000 0.429 218 Y N 2.162 122.476 120.300 0.024 0.000 2.089 218 Y HA -0.539 3.987 4.550 -0.040 0.000 0.282 218 Y C 1.689 177.561 175.900 -0.047 0.000 1.139 218 Y CA 3.594 61.688 58.100 -0.011 0.000 1.123 218 Y CB 0.005 38.480 38.460 0.024 0.000 0.980 218 Y HN 0.262 8.721 8.280 0.298 0.000 0.493 219 E N -1.760 118.293 120.200 -0.245 0.000 2.097 219 E HA -0.449 3.591 4.350 -0.518 0.000 0.196 219 E C 3.011 179.475 176.600 -0.227 0.000 1.000 219 E CA 3.240 59.455 56.400 -0.308 0.000 0.804 219 E CB -0.676 28.954 29.700 -0.116 0.000 0.740 219 E HN -0.299 8.082 8.360 0.036 0.000 0.454 220 R N -1.916 118.505 120.500 -0.132 0.000 2.073 220 R HA -0.273 4.019 4.340 -0.080 0.000 0.234 220 R C 3.198 179.446 176.300 -0.087 0.000 1.134 220 R CA 3.032 59.078 56.100 -0.091 0.000 0.952 220 R CB -0.010 30.252 30.300 -0.065 0.000 0.850 220 R HN 0.105 8.233 8.270 -0.094 0.085 0.433 221 E N -0.425 119.720 120.200 -0.091 0.000 2.110 221 E HA -0.280 4.077 4.350 0.011 0.000 0.193 221 E C 2.069 178.639 176.600 -0.051 0.000 0.988 221 E CA 2.244 58.625 56.400 -0.031 0.000 0.804 221 E CB -0.798 28.924 29.700 0.037 0.000 0.745 221 E HN 0.020 8.234 8.360 -0.107 0.082 0.458 222 S N -0.439 115.130 115.700 -0.219 0.000 2.419 222 S HA -0.299 4.097 4.470 -0.123 0.000 0.235 222 S C 1.873 176.451 174.600 -0.036 0.000 1.019 222 S CA 4.015 62.086 58.200 -0.215 0.000 0.982 222 S CB -0.208 62.675 63.200 -0.528 0.000 0.789 222 S HN 0.353 8.438 8.310 -0.375 0.000 0.490 223 Q N 0.577 120.349 119.800 -0.046 0.000 2.119 223 Q HA -0.221 4.131 4.340 0.021 0.000 0.201 223 Q C 2.014 178.073 176.000 0.099 0.000 0.972 223 Q CA 2.646 58.461 55.803 0.021 0.000 0.847 223 Q CB -0.182 28.551 28.738 -0.008 0.000 0.903 223 Q HN -0.407 7.661 8.270 -0.092 0.147 0.433 224 A N -0.984 121.884 122.820 0.080 0.000 2.021 224 A HA -0.135 4.226 4.320 0.068 0.000 0.216 224 A C 1.517 179.167 177.584 0.111 0.000 1.163 224 A CA 1.982 54.068 52.037 0.082 0.000 0.676 224 A CB -0.743 18.293 19.000 0.060 0.000 0.818 224 A HN -0.400 7.676 8.150 0.050 0.103 0.453 225 Y N 0.477 120.793 120.300 0.028 0.000 2.128 225 Y HA -0.498 4.071 4.550 0.031 0.000 0.284 225 Y C 2.005 177.964 175.900 0.098 0.000 1.154 225 Y CA 4.061 62.186 58.100 0.041 0.000 1.149 225 Y CB 0.066 38.535 38.460 0.015 0.000 0.976 225 Y HN -0.133 8.203 8.280 0.228 0.080 0.505 226 Y N 0.110 120.476 120.300 0.111 0.000 2.274 226 Y HA -0.376 4.182 4.550 0.013 0.000 0.290 226 Y C 1.065 176.930 175.900 -0.058 0.000 1.145 226 Y CA 2.699 60.813 58.100 0.023 0.000 1.203 226 Y CB -0.010 38.481 38.460 0.053 0.000 0.984 226 Y HN -0.389 8.141 8.280 0.418 0.000 0.533 227 Q N -2.673 117.140 119.800 0.022 0.000 2.369 227 Q HA -0.158 4.117 4.340 -0.109 0.000 0.206 227 Q C 0.462 176.388 176.000 -0.123 0.000 0.963 227 Q CA 0.750 56.515 55.803 -0.064 0.000 0.894 227 Q CB 0.081 28.815 28.738 -0.006 0.000 0.965 227 Q HN -0.323 7.866 8.270 0.103 0.144 0.475 228 R N 0.000 120.403 120.500 -0.162 0.000 2.786 228 R HA 0.000 4.262 4.340 -0.131 0.000 0.208 228 R CA 0.000 55.989 56.100 -0.186 0.000 0.921 228 R CB 0.000 30.151 30.300 -0.249 0.000 0.687 228 R HN 0.000 8.014 8.270 -0.161 0.159 0.535