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 1u5l_1_A DATA FIRST_RESID 119 DATA SEQUENCE GSVVGGLGGY ALGSAMSGMR MNFDRPEERQ WWNENSNRYP NQVYYKEYND DATA SEQUENCE RSVPEGRFVR DCVNITVTEY KIDPNENQNV TQVEVRVMKQ VIQEMCMQQY DATA SEQUENCE QQYQLAS 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 119 G C 0.000 174.907 174.900 0.011 0.000 0.946 119 G CA 0.000 45.106 45.100 0.010 0.000 0.502 120 S N 0.259 115.965 115.700 0.010 0.000 2.369 120 S HA -0.113 4.362 4.470 0.009 0.000 0.225 120 S C 0.168 174.777 174.600 0.015 0.000 1.043 120 S CA 1.294 59.501 58.200 0.011 0.000 1.074 120 S CB 0.467 63.674 63.200 0.010 0.000 0.962 120 S HN -0.101 8.214 8.310 0.009 0.000 0.433 121 V N -1.644 118.281 119.914 0.019 0.000 4.595 121 V HA 0.115 4.252 4.120 0.029 0.000 0.378 121 V C -2.029 174.086 176.094 0.034 0.000 1.195 121 V CA 0.670 62.987 62.300 0.028 0.000 1.916 121 V CB -0.143 31.697 31.823 0.028 0.000 0.546 121 V HN -0.568 7.632 8.190 0.017 0.000 0.480 122 V N 3.817 123.749 119.914 0.030 0.000 2.569 122 V HA 0.250 4.389 4.120 0.031 0.000 0.301 122 V C 0.786 176.893 176.094 0.021 0.000 1.044 122 V CA -0.395 61.916 62.300 0.019 0.000 0.874 122 V CB 2.057 33.878 31.823 -0.003 0.000 1.002 122 V HN -0.392 7.814 8.190 0.028 0.000 0.424 123 G N 4.545 113.365 108.800 0.032 0.000 2.394 123 G HA2 -0.041 3.993 3.960 0.123 0.000 0.215 123 G HA3 -0.041 4.058 3.960 0.231 0.000 0.215 123 G C -0.649 174.192 174.900 -0.098 0.000 1.165 123 G CA 0.934 46.077 45.100 0.072 0.000 0.784 123 G HN 0.398 8.715 8.290 0.045 0.000 0.535 124 G N -3.016 105.584 108.800 -0.334 0.000 4.616 124 G HA2 0.027 3.927 3.960 -0.099 0.000 0.214 124 G HA3 0.027 3.938 3.960 -0.308 -0.136 0.214 124 G C 0.271 175.057 174.900 -0.190 0.000 0.653 124 G CA -0.485 44.455 45.100 -0.266 0.000 0.816 124 G HN -0.304 7.742 8.290 -0.407 0.000 0.601 125 L N -1.778 119.300 121.223 -0.241 0.000 2.085 125 L HA -0.213 4.153 4.340 0.044 0.000 0.247 125 L C 1.170 178.047 176.870 0.011 0.000 1.096 125 L CA 1.997 56.812 54.840 -0.042 0.000 0.845 125 L CB -1.598 40.449 42.059 -0.021 0.000 0.930 125 L HN -0.511 7.497 8.230 -0.371 0.000 0.436 126 G N -3.042 105.738 108.800 -0.034 0.000 2.337 126 G HA2 -0.332 3.601 3.960 -0.046 0.000 0.290 126 G HA3 -0.332 3.593 3.960 -0.058 0.000 0.290 126 G C 0.238 175.067 174.900 -0.119 0.000 1.003 126 G CA 1.051 46.114 45.100 -0.061 0.000 0.825 126 G HN 0.446 8.720 8.290 -0.027 0.000 0.509 127 G N -3.460 105.252 108.800 -0.147 0.000 2.977 127 G HA2 -0.224 3.650 3.960 -0.143 0.000 0.211 127 G HA3 -0.224 3.564 3.960 -0.288 0.000 0.211 127 G C -1.056 173.659 174.900 -0.307 0.000 0.994 127 G CA -0.444 44.521 45.100 -0.226 0.000 0.795 127 G HN -0.364 7.826 8.290 -0.090 0.047 0.518 128 Y N 1.885 122.147 120.300 -0.063 0.000 2.346 128 Y HA -0.001 4.596 4.550 -0.069 -0.089 0.330 128 Y C -0.174 175.643 175.900 -0.140 0.000 1.178 128 Y CA -0.182 57.871 58.100 -0.078 0.000 1.331 128 Y CB 0.305 38.744 38.460 -0.035 0.000 1.253 128 Y HN -0.334 7.706 8.280 -0.198 0.122 0.529 129 A N 4.499 127.240 122.820 -0.133 0.000 2.350 129 A HA 0.150 4.344 4.320 -0.210 0.000 0.293 129 A C -1.827 175.430 177.584 -0.546 0.000 1.231 129 A CA -0.452 51.336 52.037 -0.415 0.000 0.883 129 A CB -0.161 18.410 19.000 -0.715 0.000 1.133 129 A HN 0.927 9.004 8.150 -0.121 0.000 0.533 130 L N 2.685 123.829 121.223 -0.132 0.000 2.421 130 L HA 0.123 4.553 4.340 0.150 0.000 0.263 130 L C 0.959 177.914 176.870 0.143 0.000 1.122 130 L CA -1.987 52.910 54.840 0.094 0.000 0.804 130 L CB 0.164 42.407 42.059 0.305 0.000 1.150 130 L HN 0.224 8.427 8.230 -0.043 0.000 0.457 131 G N -0.586 108.389 108.800 0.292 0.000 2.580 131 G HA2 0.041 4.258 3.960 0.409 0.000 0.278 131 G HA3 0.041 4.234 3.960 0.269 -0.072 0.278 131 G C -0.999 174.006 174.900 0.175 0.000 1.212 131 G CA -0.764 44.516 45.100 0.300 0.000 0.939 131 G HN -0.108 8.331 8.290 0.248 0.000 0.513 132 S N 0.952 116.736 115.700 0.141 0.000 2.585 132 S HA -0.106 4.426 4.470 0.103 0.000 0.273 132 S C 0.119 174.775 174.600 0.093 0.000 1.339 132 S CA 0.550 58.812 58.200 0.103 0.000 1.028 132 S CB 0.908 64.157 63.200 0.081 0.000 0.906 132 S HN -0.396 8.181 8.310 0.142 -0.181 0.528 133 A N 5.025 127.898 122.820 0.088 0.000 2.545 133 A HA -0.097 4.461 4.320 0.090 -0.185 0.297 133 A C 0.239 177.868 177.584 0.074 0.000 1.340 133 A CA 0.328 52.416 52.037 0.085 0.000 1.016 133 A CB -0.706 18.345 19.000 0.086 0.000 1.122 133 A HN 0.283 8.485 8.150 0.086 0.000 0.537 134 M N 4.055 123.700 119.600 0.074 0.000 3.023 134 M HA -0.318 4.194 4.480 0.054 0.000 0.274 134 M C 0.197 176.534 176.300 0.061 0.000 1.053 134 M CA 2.313 57.651 55.300 0.064 0.000 1.063 134 M CB 0.198 32.836 32.600 0.064 0.000 1.223 134 M HN 0.033 8.370 8.290 0.078 0.000 0.530 135 S N -6.765 108.979 115.700 0.073 0.000 2.972 135 S HA -0.054 4.458 4.470 0.070 0.000 0.259 135 S C -0.281 174.369 174.600 0.083 0.000 0.686 135 S CA -0.039 58.202 58.200 0.069 0.000 0.797 135 S CB 0.988 64.219 63.200 0.051 0.000 1.004 135 S HN -0.473 7.890 8.310 0.089 0.000 0.580 136 G N 3.059 111.909 108.800 0.083 0.000 2.412 136 G HA2 -0.364 3.640 3.960 0.073 0.000 0.297 136 G HA3 -0.364 3.640 3.960 0.074 0.000 0.297 136 G C -0.208 174.784 174.900 0.153 0.000 0.965 136 G CA 0.914 46.069 45.100 0.091 0.000 1.134 136 G HN 0.317 8.647 8.290 0.068 0.000 0.511 137 M N -0.276 119.459 119.600 0.226 0.000 2.252 137 M HA -0.150 4.456 4.480 0.209 0.000 0.329 137 M C -1.094 175.498 176.300 0.487 0.000 1.101 137 M CA 0.922 56.422 55.300 0.333 0.000 1.117 137 M CB 0.669 33.540 32.600 0.451 0.000 1.563 137 M HN -0.614 8.088 8.290 0.197 -0.294 0.445 138 R N 4.100 124.775 120.500 0.291 0.000 2.831 138 R HA 0.540 5.220 4.340 0.568 0.000 0.266 138 R C -1.857 174.312 176.300 -0.218 0.000 1.051 138 R CA -1.028 55.197 56.100 0.209 0.000 0.943 138 R CB 3.509 33.893 30.300 0.139 0.000 1.228 138 R HN 0.179 8.532 8.270 0.139 0.000 0.467 139 M N -2.264 117.097 119.600 -0.399 0.000 2.790 139 M HA 0.158 4.304 4.480 -0.555 0.000 0.272 139 M C -1.824 174.140 176.300 -0.560 0.000 1.168 139 M CA 0.031 54.869 55.300 -0.770 0.000 0.829 139 M CB 2.141 33.726 32.600 -1.691 0.000 1.675 139 M HN 0.092 8.282 8.290 -0.168 0.000 0.505 140 N N -0.710 117.687 118.700 -0.506 0.000 2.463 140 N HA 0.195 4.920 4.740 -0.025 0.000 0.183 140 N C -0.295 175.214 175.510 -0.001 0.000 1.064 140 N CA 0.109 53.062 53.050 -0.162 0.000 0.879 140 N CB 1.944 40.373 38.487 -0.098 0.000 1.148 140 N HN 0.357 8.382 8.380 -0.591 0.000 0.451 141 F N -4.281 115.628 119.950 -0.068 0.000 2.147 141 F HA -0.249 4.231 4.527 -0.079 0.000 0.427 141 F C -0.464 175.318 175.800 -0.031 0.000 1.258 141 F CA 0.063 58.029 58.000 -0.058 0.000 1.337 141 F CB -0.596 38.379 39.000 -0.041 0.000 3.313 141 F HN -0.529 7.494 8.300 -0.462 0.000 0.555 142 D N 1.177 121.684 120.400 0.179 0.000 2.277 142 D HA 0.044 4.721 4.640 0.061 0.000 0.209 142 D C 0.141 176.486 176.300 0.075 0.000 0.970 142 D CA 1.405 55.456 54.000 0.085 0.000 0.874 142 D CB 1.685 42.516 40.800 0.050 0.000 0.982 142 D HN 0.349 8.853 8.370 0.224 0.000 0.504 143 R N -1.878 118.670 120.500 0.080 0.000 2.758 143 R HA 0.447 4.812 4.340 0.041 0.000 0.265 143 R C -1.375 174.956 176.300 0.052 0.000 1.016 143 R CA -2.808 53.320 56.100 0.047 0.000 1.040 143 R CB 1.454 31.763 30.300 0.015 0.000 1.152 143 R HN -0.347 8.313 8.270 0.105 -0.327 0.503 144 P HA 0.012 4.472 4.420 0.066 0.000 0.235 144 P C 0.386 177.690 177.300 0.007 0.000 1.177 144 P CA 1.811 64.934 63.100 0.039 0.000 0.785 144 P CB 0.409 32.133 31.700 0.040 0.000 0.885 145 E N -0.785 119.406 120.200 -0.014 0.000 2.031 145 E HA -0.327 4.033 4.350 0.017 0.000 0.193 145 E C 1.904 178.479 176.600 -0.042 0.000 0.994 145 E CA 3.622 60.013 56.400 -0.014 0.000 0.800 145 E CB -1.103 28.580 29.700 -0.029 0.000 0.752 145 E HN 0.633 8.951 8.360 -0.012 0.035 0.447 146 E N -1.305 118.794 120.200 -0.168 0.000 2.150 146 E HA -0.245 3.990 4.350 -0.192 0.000 0.193 146 E C 1.870 178.109 176.600 -0.602 0.000 0.985 146 E CA 2.279 58.459 56.400 -0.367 0.000 0.814 146 E CB -1.354 28.048 29.700 -0.497 0.000 0.752 146 E HN 0.158 8.428 8.360 -0.149 0.000 0.466 147 R N 0.703 120.909 120.500 -0.489 0.000 2.081 147 R HA -0.373 3.781 4.340 -0.310 0.000 0.235 147 R C 2.161 178.511 176.300 0.082 0.000 1.131 147 R CA 3.341 59.347 56.100 -0.156 0.000 0.960 147 R CB -0.242 30.147 30.300 0.149 0.000 0.856 147 R HN -0.554 7.441 8.270 -0.283 0.106 0.436 148 Q N -0.682 119.161 119.800 0.072 0.000 2.170 148 Q HA -0.281 4.117 4.340 0.096 0.000 0.203 148 Q C 2.487 178.574 176.000 0.144 0.000 0.976 148 Q CA 3.393 59.257 55.803 0.102 0.000 0.858 148 Q CB -0.408 28.378 28.738 0.081 0.000 0.907 148 Q HN -0.007 8.202 8.270 0.028 0.078 0.433 149 W N 0.457 121.740 121.300 -0.029 0.000 2.453 149 W HA -0.242 4.417 4.660 -0.001 0.000 0.289 149 W C 1.293 177.859 176.519 0.079 0.000 1.215 149 W CA 3.466 60.812 57.345 0.003 0.000 1.297 149 W CB 0.327 29.776 29.460 -0.019 0.000 1.113 149 W HN -0.475 7.735 8.180 0.255 0.124 0.551 150 W N -0.456 120.949 121.300 0.176 0.000 2.335 150 W HA -0.615 4.184 4.660 0.232 0.000 0.311 150 W C 1.167 177.703 176.519 0.028 0.000 1.213 150 W CA 2.959 60.396 57.345 0.154 0.000 1.274 150 W CB 0.189 29.804 29.460 0.258 0.000 1.148 150 W HN 0.467 8.796 8.180 0.427 0.108 0.498 151 N N -2.537 116.226 118.700 0.106 0.000 2.270 151 N HA -0.219 4.467 4.740 -0.091 0.000 0.181 151 N C 1.770 177.193 175.510 -0.145 0.000 1.016 151 N CA 2.643 55.677 53.050 -0.027 0.000 0.870 151 N CB -0.546 37.981 38.487 0.067 0.000 0.979 151 N HN -0.285 8.243 8.380 0.246 0.000 0.431 152 E N -1.100 118.993 120.200 -0.179 0.000 2.086 152 E HA -0.241 3.993 4.350 -0.194 0.000 0.200 152 E C 0.927 177.301 176.600 -0.376 0.000 1.012 152 E CA 1.753 57.985 56.400 -0.280 0.000 0.812 152 E CB 0.581 30.029 29.700 -0.420 0.000 0.743 152 E HN -0.335 7.765 8.360 -0.111 0.194 0.453 153 N N -2.964 115.433 118.700 -0.506 0.000 2.349 153 N HA -0.431 3.984 4.740 -0.662 -0.072 0.190 153 N C 1.613 176.763 175.510 -0.599 0.000 0.638 153 N CA 2.497 55.213 53.050 -0.555 0.000 1.509 153 N CB -1.773 36.466 38.487 -0.414 0.000 1.496 153 N HN 0.060 8.048 8.380 -0.539 0.069 0.396 154 S N 1.114 116.558 115.700 -0.427 0.000 2.790 154 S HA -0.382 3.920 4.470 -0.280 0.000 0.358 154 S C -0.814 173.568 174.600 -0.363 0.000 1.571 154 S CA 2.498 60.490 58.200 -0.346 0.000 1.309 154 S CB -0.202 62.825 63.200 -0.289 0.000 1.499 154 S HN 0.305 8.403 8.310 -0.353 0.000 0.520 155 N N -0.719 117.705 118.700 -0.460 0.000 2.610 155 N HA 0.168 4.624 4.740 -0.473 0.000 0.307 155 N C -0.808 174.491 175.510 -0.353 0.000 1.813 155 N CA -0.175 52.600 53.050 -0.458 0.000 0.901 155 N CB 0.541 38.802 38.487 -0.376 0.000 1.354 155 N HN -0.215 7.698 8.380 -0.617 0.097 0.491 156 R N -2.185 118.119 120.500 -0.326 0.000 2.369 156 R HA -0.148 4.390 4.340 0.330 0.000 0.200 156 R C -0.761 175.705 176.300 0.276 0.000 1.046 156 R CA 0.525 56.585 56.100 -0.067 0.000 1.057 156 R CB -1.466 28.427 30.300 -0.677 0.000 0.888 156 R HN -0.291 7.671 8.270 -0.413 0.060 0.474 157 Y N -4.060 116.252 120.300 0.019 0.000 2.500 157 Y HA -0.368 4.095 4.550 -0.145 0.000 0.064 157 Y C -1.101 174.806 175.900 0.012 0.000 1.696 157 Y CA 0.281 58.363 58.100 -0.030 0.000 1.423 157 Y CB -1.538 36.933 38.460 0.018 0.000 2.068 157 Y HN -0.819 7.127 8.280 -0.340 0.130 0.253 158 P HA 0.058 4.535 4.420 0.094 0.000 0.275 158 P C -0.995 176.440 177.300 0.224 0.000 1.266 158 P CA -0.660 62.532 63.100 0.154 0.000 0.793 158 P CB 0.646 32.428 31.700 0.137 0.000 1.074 159 N N -1.414 117.389 118.700 0.171 0.000 2.410 159 N HA -0.048 4.826 4.740 0.224 0.000 0.231 159 N C -1.223 174.367 175.510 0.134 0.000 1.172 159 N CA 0.635 53.787 53.050 0.171 0.000 0.849 159 N CB -0.185 38.382 38.487 0.133 0.000 1.116 159 N HN 0.260 8.719 8.380 0.131 0.000 0.485 160 Q N -2.467 117.411 119.800 0.129 0.000 2.544 160 Q HA 0.241 4.610 4.340 0.048 0.000 0.291 160 Q C -2.557 173.391 176.000 -0.085 0.000 1.068 160 Q CA -0.828 55.003 55.803 0.046 0.000 0.785 160 Q CB 3.669 32.448 28.738 0.069 0.000 1.481 160 Q HN -0.737 7.566 8.270 0.190 0.081 0.430 161 V N -6.557 113.218 119.914 -0.232 0.000 3.181 161 V HA 0.677 4.281 4.120 -0.861 0.000 0.308 161 V C -2.232 173.573 176.094 -0.482 0.000 1.214 161 V CA -2.750 59.254 62.300 -0.494 0.000 1.053 161 V CB 3.442 35.117 31.823 -0.245 0.000 1.069 161 V HN 0.177 8.302 8.190 -0.109 0.000 0.441 162 Y N -1.566 118.686 120.300 -0.080 0.000 2.429 162 Y HA 0.283 4.835 4.550 0.003 0.000 0.342 162 Y C -1.239 174.628 175.900 -0.055 0.000 1.004 162 Y CA -1.648 56.387 58.100 -0.109 0.000 1.075 162 Y CB 2.160 40.413 38.460 -0.345 0.000 1.214 162 Y HN -0.172 7.781 8.280 -0.544 0.000 0.455 163 Y N -3.430 116.932 120.300 0.104 0.000 2.462 163 Y HA 0.501 4.994 4.550 -0.096 0.000 0.346 163 Y C -1.663 174.389 175.900 0.254 0.000 0.976 163 Y CA -2.752 55.388 58.100 0.067 0.000 1.044 163 Y CB 3.002 41.548 38.460 0.143 0.000 1.230 163 Y HN 0.940 9.177 8.280 0.115 0.112 0.455 164 K N 2.006 122.609 120.400 0.338 0.000 2.298 164 K HA 0.044 4.520 4.320 0.261 0.000 0.280 164 K C -0.922 175.821 176.600 0.238 0.000 1.032 164 K CA -0.444 56.004 56.287 0.268 0.000 0.958 164 K CB 0.459 33.103 32.500 0.241 0.000 0.978 164 K HN 0.145 8.460 8.250 0.108 0.000 0.472 165 E N 2.546 122.901 120.200 0.258 0.000 2.259 165 E HA -0.060 4.497 4.350 0.346 0.000 0.281 165 E C -1.111 175.683 176.600 0.324 0.000 1.037 165 E CA -0.356 56.241 56.400 0.329 0.000 0.854 165 E CB 0.783 30.702 29.700 0.366 0.000 1.051 165 E HN 0.127 8.599 8.360 0.187 0.000 0.409 166 Y N 3.433 123.766 120.300 0.055 0.000 2.326 166 Y HA -0.022 4.573 4.550 0.076 0.000 0.324 166 Y C 1.472 177.537 175.900 0.274 0.000 1.291 166 Y CA -2.410 55.757 58.100 0.111 0.000 1.348 166 Y CB 1.125 39.613 38.460 0.048 0.000 1.294 166 Y HN 0.236 8.364 8.280 -0.253 0.000 0.525 167 N N 0.300 119.205 118.700 0.342 0.000 2.415 167 N HA -0.123 4.766 4.740 0.249 0.000 0.176 167 N C -0.503 175.158 175.510 0.252 0.000 1.042 167 N CA 2.216 55.412 53.050 0.243 0.000 0.902 167 N CB -0.105 38.458 38.487 0.125 0.000 0.986 167 N HN 0.465 8.994 8.380 0.249 0.000 0.447 168 D N 0.645 121.218 120.400 0.289 0.000 2.224 168 D HA -0.115 4.613 4.640 0.147 0.000 0.205 168 D C 1.223 177.684 176.300 0.269 0.000 0.965 168 D CA 1.014 55.152 54.000 0.229 0.000 0.852 168 D CB -0.170 40.748 40.800 0.197 0.000 0.947 168 D HN -0.187 8.349 8.370 0.277 0.000 0.494 169 R N -4.561 116.185 120.500 0.411 0.000 3.992 169 R HA -0.409 4.166 4.340 0.391 0.000 0.338 169 R C -0.690 175.706 176.300 0.160 0.000 1.254 169 R CA 1.630 57.889 56.100 0.264 0.000 1.112 169 R CB -1.975 28.355 30.300 0.050 0.000 1.531 169 R HN -0.279 8.309 8.270 0.601 0.043 0.575 170 S N -0.977 114.852 115.700 0.214 0.000 2.406 170 S HA 0.145 4.689 4.470 0.124 0.000 0.224 170 S C -0.814 173.926 174.600 0.234 0.000 1.426 170 S CA -0.678 57.621 58.200 0.165 0.000 1.179 170 S CB 1.062 64.324 63.200 0.103 0.000 1.042 170 S HN -0.327 8.007 8.310 0.248 0.125 0.479 171 V N 1.041 121.141 119.914 0.310 0.000 3.001 171 V HA 0.684 4.951 4.120 0.245 0.000 0.314 171 V C -2.423 173.848 176.094 0.295 0.000 1.099 171 V CA -4.312 58.182 62.300 0.324 0.000 0.989 171 V CB 1.203 33.308 31.823 0.471 0.000 1.040 171 V HN -0.171 8.217 8.190 0.330 0.000 0.434 172 P HA 0.546 5.016 4.420 0.082 0.000 0.287 172 P C 0.213 177.154 177.300 -0.598 0.000 1.296 172 P CA -1.746 61.316 63.100 -0.063 0.000 0.811 172 P CB 1.902 33.580 31.700 -0.036 0.000 1.211 173 E N -2.991 116.755 120.200 -0.756 0.000 2.501 173 E HA -0.334 3.194 4.350 -1.370 0.000 0.203 173 E C 0.858 177.242 176.600 -0.361 0.000 1.072 173 E CA 1.906 57.843 56.400 -0.772 0.000 0.885 173 E CB -0.502 28.977 29.700 -0.368 0.000 0.813 173 E HN 0.258 8.375 8.360 -0.405 0.000 0.556 174 G N 0.146 108.811 108.800 -0.224 0.000 2.651 174 G HA2 -0.115 3.785 3.960 -0.100 0.000 0.226 174 G HA3 -0.115 3.801 3.960 -0.072 0.000 0.226 174 G C 0.738 175.611 174.900 -0.044 0.000 1.542 174 G CA 0.087 45.126 45.100 -0.103 0.000 0.868 174 G HN -0.390 7.630 8.290 -0.233 0.130 0.588 175 R N 2.449 122.957 120.500 0.013 0.000 2.196 175 R HA -0.311 4.069 4.340 0.065 0.000 0.244 175 R C 2.084 178.490 176.300 0.177 0.000 1.121 175 R CA 2.638 58.800 56.100 0.102 0.000 0.930 175 R CB -0.484 29.911 30.300 0.159 0.000 0.890 175 R HN 0.037 8.306 8.270 -0.001 0.000 0.435 176 F N -2.537 117.424 119.950 0.019 0.000 2.074 176 F HA -0.132 4.445 4.527 0.084 0.000 0.293 176 F C 1.947 177.682 175.800 -0.109 0.000 1.116 176 F CA 3.201 61.169 58.000 -0.052 0.000 1.212 176 F CB 0.141 39.055 39.000 -0.143 0.000 0.998 176 F HN -0.886 7.538 8.300 0.206 0.000 0.471 177 V N 0.208 120.183 119.914 0.101 0.000 2.332 177 V HA -0.566 3.593 4.120 0.065 0.000 0.248 177 V C 1.446 177.491 176.094 -0.082 0.000 1.055 177 V CA 4.884 67.190 62.300 0.009 0.000 1.038 177 V CB -0.512 31.288 31.823 -0.039 0.000 0.651 177 V HN -0.046 8.187 8.190 0.070 0.000 0.450 178 R N -1.964 118.497 120.500 -0.065 0.000 2.120 178 R HA -0.390 3.909 4.340 -0.069 0.000 0.234 178 R C 1.861 178.114 176.300 -0.078 0.000 1.123 178 R CA 3.206 59.267 56.100 -0.064 0.000 0.975 178 R CB -0.597 29.679 30.300 -0.039 0.000 0.866 178 R HN 0.111 8.347 8.270 -0.042 0.009 0.446 179 D N -0.189 120.153 120.400 -0.096 0.000 2.162 179 D HA -0.046 4.556 4.640 -0.063 0.000 0.205 179 D C 1.297 177.490 176.300 -0.179 0.000 0.964 179 D CA 3.483 57.424 54.000 -0.099 0.000 0.847 179 D CB 0.971 41.755 40.800 -0.025 0.000 0.988 179 D HN -0.514 7.656 8.370 -0.107 0.137 0.480 180 C N 0.921 120.034 119.300 -0.311 0.000 2.411 180 C HA -0.302 3.978 4.460 -0.300 0.000 0.279 180 C C 2.062 176.927 174.990 -0.208 0.000 1.288 180 C CA 3.544 62.380 59.018 -0.303 0.000 1.764 180 C CB -1.535 25.999 27.740 -0.343 0.000 1.974 180 C HN 0.078 8.067 8.230 -0.402 0.000 0.498 181 V N -1.931 117.880 119.914 -0.172 0.000 2.307 181 V HA -0.425 3.571 4.120 -0.207 0.000 0.245 181 V C 1.349 177.336 176.094 -0.178 0.000 1.045 181 V CA 4.264 66.460 62.300 -0.173 0.000 1.024 181 V CB -0.293 31.451 31.823 -0.131 0.000 0.651 181 V HN 0.451 8.535 8.190 -0.154 0.014 0.449 182 N N 0.286 118.906 118.700 -0.134 0.000 2.094 182 N HA -0.349 4.334 4.740 -0.095 0.000 0.191 182 N C 2.272 177.712 175.510 -0.118 0.000 1.023 182 N CA 3.175 56.163 53.050 -0.104 0.000 0.857 182 N CB -0.641 37.806 38.487 -0.067 0.000 1.013 182 N HN -0.925 7.382 8.380 -0.122 0.000 0.426 183 I N -0.222 120.257 120.570 -0.150 0.000 2.091 183 I HA -0.391 3.693 4.170 -0.143 0.000 0.239 183 I C 1.965 177.928 176.117 -0.256 0.000 1.061 183 I CA 3.250 64.417 61.300 -0.222 0.000 1.317 183 I CB -1.350 36.451 38.000 -0.331 0.000 1.031 183 I HN 0.606 8.621 8.210 -0.150 0.105 0.401 184 T N 1.760 116.121 114.554 -0.322 0.000 2.857 184 T HA -0.262 3.913 4.350 -0.290 0.000 0.266 184 T C 2.034 176.412 174.700 -0.536 0.000 1.048 184 T CA 5.156 66.952 62.100 -0.507 0.000 1.139 184 T CB -0.216 68.211 68.868 -0.735 0.000 0.874 184 T HN -0.416 7.567 8.240 -0.310 0.071 0.455 185 V N -1.074 118.637 119.914 -0.337 0.000 2.626 185 V HA -0.311 3.709 4.120 -0.166 0.000 0.252 185 V C 1.078 177.151 176.094 -0.034 0.000 1.067 185 V CA 4.089 66.288 62.300 -0.169 0.000 1.081 185 V CB -1.031 30.715 31.823 -0.128 0.000 0.686 185 V HN 0.202 8.215 8.190 -0.295 0.000 0.468 186 T N 4.358 118.887 114.554 -0.041 0.000 2.643 186 T HA -0.291 4.079 4.350 0.034 0.000 0.264 186 T C 2.522 177.272 174.700 0.084 0.000 1.045 186 T CA 5.171 67.284 62.100 0.022 0.000 1.155 186 T CB -0.538 68.340 68.868 0.017 0.000 0.863 186 T HN -0.217 7.844 8.240 -0.097 0.121 0.420 187 E N 0.638 120.897 120.200 0.097 0.000 2.274 187 E HA -0.207 4.229 4.350 0.144 0.000 0.194 187 E C 1.294 178.132 176.600 0.397 0.000 0.996 187 E CA 1.702 58.221 56.400 0.197 0.000 0.840 187 E CB -0.541 29.244 29.700 0.142 0.000 0.772 187 E HN -0.271 8.099 8.360 0.018 0.000 0.491 188 Y N -4.688 115.700 120.300 0.147 0.000 2.546 188 Y HA -0.169 4.557 4.550 0.294 0.000 0.287 188 Y C -0.546 175.450 175.900 0.160 0.000 1.158 188 Y CA -1.596 56.608 58.100 0.173 0.000 1.307 188 Y CB -0.436 37.992 38.460 -0.052 0.000 1.036 188 Y HN -0.155 8.288 8.280 0.307 0.021 0.532 189 K N -3.245 117.304 120.400 0.248 0.000 3.974 189 K HA -0.365 4.081 4.320 0.121 -0.053 0.280 189 K C -1.365 175.328 176.600 0.155 0.000 0.949 189 K CA 1.007 57.392 56.287 0.164 0.000 0.817 189 K CB -3.140 29.449 32.500 0.149 0.000 1.535 189 K HN -0.219 7.963 8.250 0.219 0.199 0.444 190 I N 0.872 121.510 120.570 0.114 0.000 2.502 190 I HA -0.033 4.202 4.170 0.107 0.000 0.276 190 I C -2.232 173.907 176.117 0.035 0.000 1.057 190 I CA -0.708 60.642 61.300 0.083 0.000 1.163 190 I CB 0.110 38.145 38.000 0.058 0.000 1.288 190 I HN 0.177 8.443 8.210 0.094 0.000 0.479 191 D N 7.819 128.240 120.400 0.035 0.000 2.890 191 D HA 0.454 5.093 4.640 -0.001 0.000 0.233 191 D C -2.028 174.280 176.300 0.012 0.000 1.306 191 D CA -2.080 51.928 54.000 0.013 0.000 0.929 191 D CB 3.702 44.509 40.800 0.012 0.000 1.512 191 D HN -0.203 8.466 8.370 0.050 -0.269 0.568 192 P HA -0.033 4.390 4.420 0.006 0.000 0.230 192 P C -0.795 176.507 177.300 0.002 0.000 1.158 192 P CA 1.451 64.550 63.100 -0.001 0.000 0.769 192 P CB 0.348 32.039 31.700 -0.016 0.000 0.807 193 N N -4.151 114.551 118.700 0.002 0.000 2.273 193 N HA 0.003 4.745 4.740 0.004 0.000 0.231 193 N C -0.321 175.194 175.510 0.009 0.000 1.134 193 N CA -0.226 52.826 53.050 0.003 0.000 0.856 193 N CB 0.272 38.758 38.487 -0.001 0.000 1.068 193 N HN -0.295 8.025 8.380 0.001 0.061 0.510 194 E N -1.087 119.122 120.200 0.015 0.000 3.454 194 E HA 0.103 4.463 4.350 0.017 0.000 0.208 194 E C 0.904 177.519 176.600 0.025 0.000 1.153 194 E CA 1.054 57.466 56.400 0.020 0.000 1.553 194 E CB 1.198 30.912 29.700 0.024 0.000 1.423 194 E HN -0.255 8.033 8.360 0.016 0.081 0.662 195 N N -0.752 117.967 118.700 0.032 0.000 2.142 195 N HA -0.117 4.647 4.740 0.041 0.000 0.186 195 N C 0.555 176.084 175.510 0.032 0.000 1.023 195 N CA 1.826 54.900 53.050 0.039 0.000 0.852 195 N CB 0.518 39.036 38.487 0.052 0.000 0.998 195 N HN -0.001 8.397 8.380 0.031 0.000 0.424 196 Q N -7.194 112.621 119.800 0.025 0.000 2.305 196 Q HA -0.423 4.072 4.340 0.015 -0.147 0.203 196 Q C -0.646 175.368 176.000 0.024 0.000 0.663 196 Q CA 2.126 57.941 55.803 0.020 0.000 1.389 196 Q CB -2.161 26.587 28.738 0.018 0.000 1.566 196 Q HN -0.008 8.276 8.270 0.023 0.000 0.755 197 N N -2.830 115.890 118.700 0.034 0.000 2.204 197 N HA 0.073 4.834 4.740 0.036 0.000 0.219 197 N C -1.474 174.067 175.510 0.052 0.000 1.151 197 N CA 0.246 53.322 53.050 0.042 0.000 0.867 197 N CB 1.211 39.727 38.487 0.048 0.000 1.043 197 N HN 0.222 8.518 8.380 0.038 0.107 0.516 198 V N -1.428 118.508 119.914 0.037 0.000 2.815 198 V HA 0.424 4.764 4.120 0.041 -0.195 0.314 198 V C -1.183 174.904 176.094 -0.012 0.000 1.064 198 V CA -2.478 59.836 62.300 0.023 0.000 0.952 198 V CB 3.516 35.356 31.823 0.028 0.000 1.020 198 V HN -0.858 7.278 8.190 0.027 0.070 0.439 199 T N 3.079 117.601 114.554 -0.053 0.000 2.907 199 T HA 0.342 4.665 4.350 -0.046 0.000 0.292 199 T C 0.069 174.696 174.700 -0.123 0.000 1.043 199 T CA -2.255 59.803 62.100 -0.070 0.000 1.003 199 T CB 2.525 71.361 68.868 -0.053 0.000 1.084 199 T HN -0.150 8.201 8.240 -0.080 -0.159 0.483 200 Q N 5.008 124.749 119.800 -0.099 0.000 2.541 200 Q HA -0.108 4.164 4.340 -0.113 0.000 0.215 200 Q C 0.732 176.642 176.000 -0.150 0.000 0.977 200 Q CA 1.946 57.684 55.803 -0.109 0.000 0.934 200 Q CB -0.343 28.353 28.738 -0.070 0.000 0.988 200 Q HN 0.623 8.851 8.270 -0.070 0.000 0.521 201 V N 0.368 120.165 119.914 -0.194 0.000 2.255 201 V HA -0.383 3.612 4.120 -0.208 0.000 0.243 201 V C 0.701 176.509 176.094 -0.477 0.000 1.038 201 V CA 3.289 65.424 62.300 -0.275 0.000 1.008 201 V CB 0.207 31.895 31.823 -0.224 0.000 0.645 201 V HN -0.760 7.245 8.190 -0.179 0.077 0.449 202 E N -0.469 119.306 120.200 -0.708 0.000 2.150 202 E HA -0.331 3.096 4.350 -1.537 0.000 0.193 202 E C 2.050 178.350 176.600 -0.499 0.000 0.985 202 E CA 2.949 58.719 56.400 -1.049 0.000 0.814 202 E CB -0.739 28.263 29.700 -1.163 0.000 0.752 202 E HN -0.524 7.492 8.360 -0.573 0.000 0.466 203 V N -1.381 118.359 119.914 -0.290 0.000 2.332 203 V HA -0.419 3.617 4.120 -0.139 0.000 0.248 203 V C 1.554 177.564 176.094 -0.141 0.000 1.055 203 V CA 3.509 65.709 62.300 -0.166 0.000 1.038 203 V CB -0.735 31.020 31.823 -0.113 0.000 0.651 203 V HN -0.185 7.823 8.190 -0.278 0.016 0.450 204 R N -0.872 119.536 120.500 -0.154 0.000 2.073 204 R HA -0.320 3.985 4.340 -0.059 0.000 0.229 204 R C 2.385 178.663 176.300 -0.037 0.000 1.120 204 R CA 3.116 59.164 56.100 -0.088 0.000 0.967 204 R CB -0.183 30.062 30.300 -0.093 0.000 0.862 204 R HN -0.783 7.257 8.270 -0.202 0.109 0.436 205 V N 1.520 121.371 119.914 -0.105 0.000 2.220 205 V HA -0.474 3.810 4.120 0.272 0.000 0.246 205 V C 2.096 178.242 176.094 0.087 0.000 1.049 205 V CA 4.568 66.898 62.300 0.050 0.000 1.003 205 V CB -0.507 31.328 31.823 0.020 0.000 0.634 205 V HN -0.273 7.768 8.190 -0.249 0.000 0.444 206 M N -5.971 113.635 119.600 0.010 0.000 2.686 206 M HA -0.240 4.291 4.480 0.085 0.000 0.246 206 M C 0.664 176.935 176.300 -0.049 0.000 1.096 206 M CA 0.072 55.378 55.300 0.009 0.000 1.076 206 M CB -2.200 30.371 32.600 -0.049 0.000 1.504 206 M HN 0.059 8.294 8.290 -0.093 0.000 0.524 207 K N -2.356 118.017 120.400 -0.046 0.000 2.102 207 K HA 0.002 4.274 4.320 -0.079 0.000 0.208 207 K C 2.324 178.895 176.600 -0.049 0.000 1.027 207 K CA 1.497 57.749 56.287 -0.057 0.000 0.958 207 K CB 0.581 33.048 32.500 -0.054 0.000 0.819 207 K HN -0.562 7.457 8.250 -0.030 0.213 0.453 208 Q N -0.322 119.465 119.800 -0.022 0.000 2.096 208 Q HA -0.294 4.006 4.340 -0.066 0.000 0.208 208 Q C 2.846 178.777 176.000 -0.115 0.000 0.993 208 Q CA 2.792 58.563 55.803 -0.054 0.000 0.862 208 Q CB -0.674 28.062 28.738 -0.004 0.000 0.915 208 Q HN 0.011 8.287 8.270 0.011 0.000 0.416 209 V N -0.701 119.148 119.914 -0.109 0.000 2.358 209 V HA -0.334 3.649 4.120 -0.229 0.000 0.246 209 V C 1.508 177.556 176.094 -0.077 0.000 1.047 209 V CA 3.837 66.048 62.300 -0.149 0.000 1.035 209 V CB 0.072 31.798 31.823 -0.162 0.000 0.658 209 V HN 0.134 8.301 8.190 -0.030 0.005 0.452 210 I N -0.344 120.187 120.570 -0.064 0.000 2.286 210 I HA -0.569 3.556 4.170 -0.076 0.000 0.245 210 I C 1.997 178.060 176.117 -0.090 0.000 1.104 210 I CA 3.837 65.082 61.300 -0.093 0.000 1.397 210 I CB -0.337 37.566 38.000 -0.161 0.000 1.072 210 I HN -0.778 7.303 8.210 -0.058 0.094 0.417 211 Q N -0.521 119.228 119.800 -0.086 0.000 2.077 211 Q HA -0.473 3.826 4.340 -0.068 0.000 0.206 211 Q C 2.670 178.632 176.000 -0.062 0.000 0.989 211 Q CA 4.007 59.766 55.803 -0.073 0.000 0.853 211 Q CB -0.495 28.198 28.738 -0.074 0.000 0.907 211 Q HN 0.499 8.611 8.270 -0.086 0.107 0.418 212 E N -0.106 120.047 120.200 -0.079 0.000 2.031 212 E HA -0.418 3.896 4.350 -0.060 0.000 0.193 212 E C 2.292 178.868 176.600 -0.041 0.000 0.994 212 E CA 3.232 59.589 56.400 -0.072 0.000 0.800 212 E CB -0.062 29.569 29.700 -0.115 0.000 0.752 212 E HN -0.329 7.972 8.360 -0.098 0.000 0.447 213 M N -1.634 117.944 119.600 -0.036 0.000 2.460 213 M HA -0.282 4.198 4.480 0.000 0.000 0.263 213 M C 2.333 178.630 176.300 -0.005 0.000 1.071 213 M CA 3.919 59.213 55.300 -0.010 0.000 1.096 213 M CB -0.099 32.506 32.600 0.008 0.000 1.408 213 M HN 0.275 8.424 8.290 -0.050 0.110 0.463 214 C N -0.557 118.736 119.300 -0.011 0.000 2.512 214 C HA -0.130 4.349 4.460 0.032 0.000 0.276 214 C C 2.206 177.246 174.990 0.083 0.000 1.368 214 C CA 2.618 61.650 59.018 0.024 0.000 1.755 214 C CB -1.759 25.976 27.740 -0.009 0.000 2.008 214 C HN 0.530 8.583 8.230 -0.030 0.159 0.511 215 M N 0.924 120.556 119.600 0.054 0.000 2.200 215 M HA -0.384 4.190 4.480 0.158 0.000 0.265 215 M C 1.880 178.249 176.300 0.114 0.000 1.066 215 M CA 4.152 59.510 55.300 0.097 0.000 1.127 215 M CB -0.059 32.555 32.600 0.023 0.000 1.379 215 M HN 0.251 8.350 8.290 0.011 0.197 0.420 216 Q N -1.003 118.820 119.800 0.039 0.000 2.020 216 Q HA -0.344 4.000 4.340 0.007 0.000 0.202 216 Q C 2.747 178.725 176.000 -0.036 0.000 0.982 216 Q CA 3.376 59.182 55.803 0.005 0.000 0.838 216 Q CB -0.002 28.735 28.738 -0.001 0.000 0.899 216 Q HN -0.188 8.095 8.270 0.020 0.000 0.423 217 Q N -0.943 118.836 119.800 -0.034 0.000 2.291 217 Q HA -0.260 4.014 4.340 -0.109 0.000 0.205 217 Q C 1.930 177.755 176.000 -0.291 0.000 0.970 217 Q CA 1.813 57.545 55.803 -0.118 0.000 0.876 217 Q CB -0.384 28.326 28.738 -0.046 0.000 0.935 217 Q HN -0.592 7.678 8.270 0.000 0.000 0.455 218 Y N 0.684 120.817 120.300 -0.279 0.000 2.151 218 Y HA -0.476 3.497 4.550 -0.961 0.000 0.284 218 Y C 1.970 177.609 175.900 -0.434 0.000 1.166 218 Y CA 3.060 60.856 58.100 -0.506 0.000 1.163 218 Y CB -0.470 37.824 38.460 -0.277 0.000 0.974 218 Y HN 0.178 8.374 8.280 0.066 0.124 0.511 219 Q N -2.456 116.882 119.800 -0.770 0.000 2.124 219 Q HA -0.391 3.315 4.340 -1.058 0.000 0.202 219 Q C 2.297 177.996 176.000 -0.502 0.000 0.977 219 Q CA 3.420 58.801 55.803 -0.703 0.000 0.850 219 Q CB -0.496 28.049 28.738 -0.322 0.000 0.901 219 Q HN -0.345 7.726 8.270 -0.331 0.000 0.429 220 Q N -1.337 118.243 119.800 -0.367 0.000 2.226 220 Q HA -0.281 3.949 4.340 -0.184 0.000 0.204 220 Q C 1.841 177.691 176.000 -0.250 0.000 0.975 220 Q CA 2.713 58.374 55.803 -0.236 0.000 0.866 220 Q CB -0.308 28.358 28.738 -0.119 0.000 0.915 220 Q HN -0.370 7.544 8.270 -0.356 0.142 0.440 221 Y N 1.172 121.138 120.300 -0.558 0.000 2.224 221 Y HA -0.345 4.079 4.550 -0.209 0.000 0.289 221 Y C 1.610 177.309 175.900 -0.335 0.000 1.146 221 Y CA 3.299 61.122 58.100 -0.461 0.000 1.182 221 Y CB -0.281 37.684 38.460 -0.826 0.000 0.983 221 Y HN -0.371 7.430 8.280 -0.552 0.147 0.524 222 Q N -3.278 116.165 119.800 -0.595 0.000 2.435 222 Q HA -0.167 3.818 4.340 -0.591 0.000 0.207 222 Q C 0.741 176.538 176.000 -0.338 0.000 0.956 222 Q CA 2.092 57.594 55.803 -0.502 0.000 0.917 222 Q CB 0.104 28.585 28.738 -0.428 0.000 0.997 222 Q HN -0.281 7.504 8.270 -0.586 0.134 0.497 223 L N -2.495 118.563 121.223 -0.275 0.000 2.362 223 L HA 0.028 4.274 4.340 -0.157 0.000 0.204 223 L C 1.193 177.988 176.870 -0.125 0.000 1.060 223 L CA 0.733 55.471 54.840 -0.171 0.000 0.827 223 L CB 0.647 42.623 42.059 -0.138 0.000 1.027 223 L HN -0.452 7.392 8.230 -0.302 0.205 0.474 224 A N -1.913 120.844 122.820 -0.106 0.000 1.898 224 A HA -0.165 4.144 4.320 -0.019 0.000 0.216 224 A C 0.432 177.962 177.584 -0.090 0.000 1.181 224 A CA 0.915 52.927 52.037 -0.042 0.000 0.620 224 A CB 0.536 19.574 19.000 0.064 0.000 0.819 224 A HN 0.353 8.315 8.150 -0.132 0.109 0.442 225 S N 0.000 115.565 115.700 -0.224 0.000 2.498 225 S HA 0.000 4.255 4.470 -0.547 -0.113 0.327 225 S CA 0.000 58.023 58.200 -0.295 0.000 1.107 225 S CB 0.000 63.075 63.200 -0.208 0.000 0.593 225 S HN 0.000 8.020 8.310 -0.310 0.104 0.517