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 2jqm_1_A DATA FIRST_RESID 287 DATA SEQUENCE MSALTLKGTS YKMcTDKMSF VKNPTDTGHG TVVMQVKVPK GAPcKIPVIV DATA SEQUENCE ADDLTAAINK GILVTVNPIA STNDDEVLIE VNPPFGDSYI IVGTGDSRLT DATA SEQUENCE YQWHKEGSSI GK 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 287 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 287 M C 0.000 176.296 176.300 -0.006 0.000 1.140 287 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 287 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 288 S N 0.602 116.298 115.700 -0.006 0.000 2.558 288 S HA 0.002 4.472 4.470 -0.001 0.000 0.217 288 S C 1.526 176.126 174.600 -0.000 0.000 0.975 288 S CA 0.876 59.074 58.200 -0.002 0.000 0.912 288 S CB 0.790 63.988 63.200 -0.003 0.000 0.776 288 S HN -0.103 8.202 8.310 -0.009 0.000 0.526 289 A N 2.378 125.198 122.820 -0.000 0.000 1.892 289 A HA -0.241 4.081 4.320 0.003 0.000 0.218 289 A C -0.509 177.079 177.584 0.007 0.000 1.188 289 A CA 2.247 54.286 52.037 0.004 0.000 0.631 289 A CB -0.107 18.897 19.000 0.007 0.000 0.822 289 A HN -0.528 7.575 8.150 -0.004 0.045 0.447 290 L N -1.389 119.837 121.223 0.006 0.000 2.410 290 L HA 0.005 4.347 4.340 0.003 0.000 0.273 290 L C 0.383 177.255 176.870 0.003 0.000 1.144 290 L CA -0.631 54.211 54.840 0.003 0.000 0.863 290 L CB 0.857 42.917 42.059 0.003 0.000 1.140 290 L HN -0.858 7.591 8.230 0.005 -0.216 0.463 291 T N 5.885 120.440 114.554 0.002 0.000 2.649 291 T HA -0.219 4.136 4.350 0.008 0.000 0.337 291 T C -0.283 174.422 174.700 0.010 0.000 1.070 291 T CA 0.607 62.711 62.100 0.007 0.000 1.052 291 T CB 0.709 69.583 68.868 0.010 0.000 0.994 291 T HN 0.256 8.496 8.240 -0.001 0.000 0.544 292 L N 2.063 123.294 121.223 0.014 0.000 2.597 292 L HA -0.085 4.262 4.340 0.010 0.000 0.271 292 L C -0.069 176.811 176.870 0.016 0.000 1.157 292 L CA 0.236 55.084 54.840 0.014 0.000 0.928 292 L CB -1.232 40.837 42.059 0.016 0.000 1.216 292 L HN 0.549 8.789 8.230 0.017 0.000 0.481 293 K N 6.098 126.506 120.400 0.012 0.000 2.361 293 K HA -0.172 4.155 4.320 0.012 0.000 0.283 293 K C 1.117 177.726 176.600 0.015 0.000 1.078 293 K CA 1.216 57.510 56.287 0.012 0.000 1.041 293 K CB -1.125 31.380 32.500 0.008 0.000 0.932 293 K HN 0.336 8.591 8.250 0.010 0.000 0.462 294 G N 4.031 112.843 108.800 0.020 0.000 2.179 294 G HA2 -0.368 3.608 3.960 0.027 0.000 0.260 294 G HA3 -0.368 3.603 3.960 0.018 0.000 0.260 294 G C 0.449 175.364 174.900 0.027 0.000 0.977 294 G CA 0.504 45.618 45.100 0.023 0.000 0.641 294 G HN 0.657 8.960 8.290 0.022 0.000 0.533 295 T N 1.522 116.093 114.554 0.028 0.000 3.084 295 T HA 0.053 4.418 4.350 0.025 0.000 0.270 295 T C -1.222 173.502 174.700 0.040 0.000 1.008 295 T CA 0.066 62.183 62.100 0.027 0.000 0.900 295 T CB 0.890 69.769 68.868 0.019 0.000 1.084 295 T HN -0.035 8.030 8.240 0.026 0.191 0.538 296 S N -0.982 114.752 115.700 0.057 0.000 2.565 296 S HA 0.264 4.790 4.470 0.094 0.000 0.269 296 S C -1.652 173.029 174.600 0.134 0.000 1.153 296 S CA -0.338 57.913 58.200 0.086 0.000 0.835 296 S CB 2.261 65.497 63.200 0.060 0.000 1.122 296 S HN -0.684 7.657 8.310 0.053 0.000 0.462 297 Y N 3.050 123.350 120.300 0.000 0.000 2.282 297 Y HA -0.032 4.518 4.550 -0.000 0.000 0.335 297 Y C -1.204 174.697 175.900 0.000 0.000 1.335 297 Y CA -0.836 57.264 58.100 -0.000 0.000 1.529 297 Y CB 1.405 39.865 38.460 -0.000 0.000 1.429 297 Y HN -0.071 8.359 8.280 0.250 0.000 0.563 298 K N -0.286 119.639 120.400 -0.793 0.000 2.180 298 K HA -0.008 4.133 4.320 -0.298 0.000 0.251 298 K C -0.747 175.606 176.600 -0.412 0.000 1.014 298 K CA 0.129 56.070 56.287 -0.577 0.000 0.913 298 K CB 0.302 32.420 32.500 -0.636 0.000 1.008 298 K HN 0.194 7.290 8.250 -1.924 0.000 0.490 299 M N 0.072 119.532 119.600 -0.233 0.000 2.242 299 M HA 0.176 4.755 4.480 -0.111 -0.166 0.344 299 M C 0.728 176.949 176.300 -0.131 0.000 1.140 299 M CA -0.010 55.207 55.300 -0.139 0.000 1.160 299 M CB 0.717 33.263 32.600 -0.090 0.000 1.491 299 M HN -0.075 8.093 8.290 -0.203 0.000 0.459 300 c N 0.868 119.417 118.600 -0.086 0.000 2.653 300 c HA -0.002 4.528 4.570 -0.068 0.000 0.421 300 c C 1.051 175.107 174.090 -0.058 0.000 1.334 300 c CA 0.591 56.882 56.329 -0.064 0.000 1.885 300 c CB -0.268 42.216 42.510 -0.042 0.000 2.645 300 c HN 0.746 8.935 8.230 -0.069 0.000 0.601 301 T N -4.520 110.004 114.554 -0.051 0.000 3.209 301 T HA 0.150 4.639 4.350 -0.043 -0.165 0.295 301 T C -1.513 173.167 174.700 -0.033 0.000 0.977 301 T CA -1.190 60.885 62.100 -0.042 0.000 0.922 301 T CB 0.985 69.828 68.868 -0.042 0.000 1.152 301 T HN 0.144 8.355 8.240 -0.049 0.000 0.527 302 D N 1.293 121.675 120.400 -0.030 0.000 2.411 302 D HA -0.134 4.493 4.640 -0.022 0.000 0.251 302 D C -0.732 175.548 176.300 -0.033 0.000 1.201 302 D CA 0.303 54.288 54.000 -0.025 0.000 0.996 302 D CB 1.671 42.461 40.800 -0.017 0.000 1.101 302 D HN -0.462 7.889 8.370 -0.033 0.000 0.504 303 K N 0.309 120.691 120.400 -0.031 0.000 2.315 303 K HA -0.141 4.153 4.320 -0.043 0.000 0.281 303 K C 0.083 176.651 176.600 -0.053 0.000 1.086 303 K CA 0.811 57.075 56.287 -0.039 0.000 1.042 303 K CB -1.233 31.250 32.500 -0.028 0.000 0.949 303 K HN 0.226 8.462 8.250 -0.023 0.000 0.450 304 M N 4.412 123.965 119.600 -0.078 0.000 2.371 304 M HA 0.249 4.833 4.480 -0.085 -0.156 0.301 304 M C -0.119 176.083 176.300 -0.163 0.000 1.173 304 M CA 0.312 55.546 55.300 -0.111 0.000 1.020 304 M CB 2.139 34.663 32.600 -0.126 0.000 1.490 304 M HN -0.537 7.706 8.290 -0.078 0.000 0.485 305 S N -1.604 113.974 115.700 -0.203 0.000 2.587 305 S HA 0.295 4.441 4.470 -0.540 0.000 0.269 305 S C -2.213 172.216 174.600 -0.286 0.000 1.154 305 S CA -0.664 57.350 58.200 -0.310 0.000 0.824 305 S CB 3.466 66.598 63.200 -0.115 0.000 1.118 305 S HN -0.114 8.100 8.310 -0.160 0.000 0.462 306 F N 0.606 120.575 119.950 0.032 0.000 2.438 306 F HA 0.300 4.943 4.527 0.007 -0.112 0.356 306 F C 0.547 176.355 175.800 0.013 0.000 1.099 306 F CA -1.138 56.871 58.000 0.015 0.000 1.185 306 F CB -0.226 38.776 39.000 0.004 0.000 1.115 306 F HN 0.309 8.268 8.300 -0.569 0.000 0.526 307 V N 2.327 122.342 119.914 0.167 0.000 2.548 307 V HA -0.216 3.966 4.120 0.103 0.000 0.249 307 V C -0.568 175.586 176.094 0.100 0.000 1.055 307 V CA 2.511 64.877 62.300 0.110 0.000 1.065 307 V CB 0.231 32.092 31.823 0.063 0.000 0.681 307 V HN 0.604 8.775 8.190 0.147 0.106 0.462 308 K N 0.670 121.130 120.400 0.100 0.000 2.545 308 K HA 0.217 4.544 4.320 0.012 0.000 0.252 308 K C -1.683 174.898 176.600 -0.030 0.000 0.948 308 K CA -1.506 54.797 56.287 0.026 0.000 0.827 308 K CB 1.750 34.247 32.500 -0.006 0.000 1.128 308 K HN -0.167 8.064 8.250 0.135 0.100 0.429 309 N N 6.051 124.615 118.700 -0.226 0.000 2.374 309 N HA -0.026 4.097 4.740 -1.029 0.000 0.241 309 N C -1.686 173.510 175.510 -0.523 0.000 1.262 309 N CA -1.320 51.312 53.050 -0.696 0.000 0.880 309 N CB -1.510 36.459 38.487 -0.864 0.000 1.105 309 N HN 0.401 8.682 8.380 -0.165 0.000 0.438 310 P HA -0.055 4.413 4.420 -0.268 -0.209 0.267 310 P C -0.824 176.352 177.300 -0.207 0.000 1.205 310 P CA 0.059 62.958 63.100 -0.336 0.000 0.765 310 P CB 0.386 31.955 31.700 -0.219 0.000 0.828 311 T N 3.887 118.265 114.554 -0.294 0.000 2.893 311 T HA 0.252 4.582 4.350 -0.033 0.000 0.293 311 T C -1.804 172.535 174.700 -0.602 0.000 1.027 311 T CA -1.352 60.584 62.100 -0.273 0.000 0.988 311 T CB 3.485 72.317 68.868 -0.061 0.000 1.043 311 T HN -0.075 7.977 8.240 -0.313 0.000 0.461 312 D N 5.065 124.927 120.400 -0.897 0.000 2.493 312 D HA -0.099 4.317 4.640 -0.706 -0.199 0.240 312 D C 1.666 177.761 176.300 -0.342 0.000 1.142 312 D CA 1.190 54.800 54.000 -0.649 0.000 0.872 312 D CB 0.898 41.396 40.800 -0.503 0.000 1.173 312 D HN 0.294 7.978 8.370 -1.143 0.000 0.467 313 T N 3.923 118.284 114.554 -0.322 0.000 3.088 313 T HA -0.078 4.082 4.350 -0.316 0.000 0.259 313 T C 1.557 176.006 174.700 -0.417 0.000 1.122 313 T CA 0.147 62.035 62.100 -0.353 0.000 1.095 313 T CB 0.607 69.254 68.868 -0.368 0.000 0.930 313 T HN 0.354 8.397 8.240 -0.329 0.000 0.508 314 G N 2.953 111.611 108.800 -0.236 0.000 2.153 314 G HA2 -0.359 3.735 3.960 -0.037 0.000 0.252 314 G HA3 -0.359 3.540 3.960 -0.102 0.000 0.252 314 G C -0.357 174.591 174.900 0.078 0.000 0.994 314 G CA 0.897 45.934 45.100 -0.105 0.000 0.698 314 G HN -0.127 8.267 8.290 -0.194 -0.220 0.521 315 H N -1.102 117.937 119.070 -0.052 0.000 2.767 315 H HA 0.169 4.708 4.556 -0.028 0.000 0.260 315 H C 0.564 175.868 175.328 -0.041 0.000 1.172 315 H CA -2.550 53.474 56.048 -0.041 0.000 1.048 315 H CB -0.140 29.596 29.762 -0.043 0.000 1.697 315 H HN -0.191 7.971 8.280 -0.106 0.055 0.606 316 G N 0.108 108.940 108.800 0.054 0.000 2.141 316 G HA2 -0.434 3.491 3.960 0.018 0.000 0.242 316 G HA3 -0.434 3.546 3.960 0.034 0.000 0.242 316 G C -1.169 173.711 174.900 -0.032 0.000 0.982 316 G CA 0.656 45.767 45.100 0.018 0.000 0.662 316 G HN 0.203 8.427 8.290 0.032 0.086 0.527 317 T N -3.796 110.710 114.554 -0.080 0.000 2.901 317 T HA 0.775 5.174 4.350 -0.121 -0.121 0.293 317 T C -1.754 172.790 174.700 -0.261 0.000 1.084 317 T CA -2.159 59.863 62.100 -0.131 0.000 1.008 317 T CB 3.476 72.299 68.868 -0.075 0.000 1.170 317 T HN -0.827 7.325 8.240 -0.076 0.043 0.509 318 V N -3.503 116.227 119.914 -0.307 0.000 2.540 318 V HA 0.818 4.814 4.120 -0.518 -0.187 0.302 318 V C -2.610 173.313 176.094 -0.285 0.000 1.035 318 V CA -2.998 59.031 62.300 -0.451 0.000 0.873 318 V CB 2.887 34.272 31.823 -0.731 0.000 0.992 318 V HN 0.930 8.985 8.190 -0.224 0.000 0.428 319 V N 6.354 126.110 119.914 -0.263 0.000 2.513 319 V HA 0.868 5.098 4.120 -0.129 -0.188 0.299 319 V C -1.736 174.273 176.094 -0.142 0.000 1.035 319 V CA -2.871 59.331 62.300 -0.164 0.000 0.889 319 V CB 3.167 34.907 31.823 -0.139 0.000 0.988 319 V HN 0.631 8.628 8.190 -0.322 0.000 0.440 320 M N 4.540 124.089 119.600 -0.085 0.000 2.721 320 M HA 0.523 5.032 4.480 -0.068 -0.070 0.271 320 M C -3.001 173.298 176.300 -0.003 0.000 1.259 320 M CA -0.882 54.389 55.300 -0.048 0.000 0.835 320 M CB 4.109 36.694 32.600 -0.025 0.000 1.689 320 M HN 1.131 9.381 8.290 -0.068 0.000 0.470 321 Q N 1.022 120.841 119.800 0.032 0.000 2.292 321 Q HA 0.800 5.346 4.340 0.029 -0.188 0.270 321 Q C -1.306 174.743 176.000 0.081 0.000 1.024 321 Q CA -1.181 54.647 55.803 0.043 0.000 0.768 321 Q CB 2.958 31.714 28.738 0.030 0.000 1.250 321 Q HN 0.160 8.458 8.270 0.047 0.000 0.447 322 V N 0.588 120.538 119.914 0.060 0.000 2.881 322 V HA 0.827 5.107 4.120 0.071 -0.116 0.316 322 V C -2.463 173.641 176.094 0.016 0.000 1.070 322 V CA -3.058 59.270 62.300 0.047 0.000 0.976 322 V CB 3.174 35.016 31.823 0.031 0.000 1.038 322 V HN 0.574 8.789 8.190 0.040 0.000 0.446 323 K N 1.395 121.789 120.400 -0.010 0.000 2.371 323 K HA 0.586 5.043 4.320 0.000 -0.136 0.251 323 K C -1.447 175.138 176.600 -0.025 0.000 0.934 323 K CA -2.390 53.890 56.287 -0.012 0.000 0.798 323 K CB 3.480 35.976 32.500 -0.007 0.000 1.204 323 K HN 0.663 8.891 8.250 -0.037 0.000 0.427 324 V N 3.103 123.009 119.914 -0.014 0.000 2.815 324 V HA 0.478 4.584 4.120 -0.023 0.000 0.314 324 V C -1.854 174.235 176.094 -0.008 0.000 1.064 324 V CA -3.981 58.311 62.300 -0.014 0.000 0.952 324 V CB 1.765 33.585 31.823 -0.006 0.000 1.020 324 V HN -0.118 8.069 8.190 -0.005 0.000 0.439 325 P HA 0.440 4.859 4.420 -0.002 0.000 0.197 325 P C -1.542 175.757 177.300 -0.001 0.000 0.987 325 P CA 0.303 63.401 63.100 -0.004 0.000 1.052 325 P CB 2.142 33.837 31.700 -0.007 0.000 0.792 326 K N -3.826 116.573 120.400 -0.001 0.000 2.399 326 K HA 0.099 4.422 4.320 0.005 0.000 0.260 326 K C -0.068 176.534 176.600 0.003 0.000 1.049 326 K CA -0.711 55.577 56.287 0.002 0.000 0.890 326 K CB 3.002 35.503 32.500 0.002 0.000 1.430 326 K HN -0.142 8.105 8.250 -0.005 0.000 0.459 327 G N -0.577 108.227 108.800 0.007 0.000 2.343 327 G HA2 -0.380 3.588 3.960 0.012 0.000 0.264 327 G HA3 -0.380 3.584 3.960 0.006 0.000 0.264 327 G C -1.185 173.725 174.900 0.017 0.000 0.989 327 G CA 1.383 46.489 45.100 0.010 0.000 0.627 327 G HN 0.424 8.718 8.290 0.008 0.000 0.549 328 A N 1.054 123.884 122.820 0.017 0.000 2.536 328 A HA 0.427 4.760 4.320 0.023 0.000 0.329 328 A C -2.805 174.805 177.584 0.043 0.000 1.321 328 A CA -2.600 49.449 52.037 0.020 0.000 0.804 328 A CB 0.787 19.785 19.000 -0.002 0.000 1.126 328 A HN -0.378 7.656 8.150 0.011 0.123 0.480 329 P HA 0.178 4.660 4.420 0.103 0.000 0.276 329 P C -1.499 175.918 177.300 0.195 0.000 1.253 329 P CA -0.214 62.971 63.100 0.142 0.000 0.766 329 P CB 0.214 32.014 31.700 0.167 0.000 0.845 330 c N -1.220 117.468 118.600 0.148 0.000 3.239 330 c HA 0.505 5.131 4.570 -0.060 -0.092 0.317 330 c C -1.653 172.498 174.090 0.101 0.000 1.310 330 c CA -2.489 53.870 56.329 0.051 0.000 1.371 330 c CB 4.014 46.498 42.510 -0.043 0.000 1.714 330 c HN 0.355 8.658 8.230 0.121 0.000 0.473 331 K N 0.759 121.196 120.400 0.063 0.000 2.339 331 K HA 0.263 4.754 4.320 0.084 -0.120 0.286 331 K C 0.183 176.789 176.600 0.011 0.000 1.050 331 K CA -0.935 55.387 56.287 0.058 0.000 0.956 331 K CB 1.359 33.896 32.500 0.061 0.000 0.990 331 K HN 0.452 8.663 8.250 -0.065 0.000 0.475 332 I N 2.102 122.683 120.570 0.018 0.000 2.664 332 I HA 0.151 4.322 4.170 0.002 0.000 0.284 332 I C -1.592 174.525 176.117 -0.000 0.000 1.154 332 I CA -1.826 59.478 61.300 0.007 0.000 1.402 332 I CB -0.733 37.275 38.000 0.013 0.000 1.395 332 I HN 0.059 8.287 8.210 0.030 0.000 0.545 333 P HA 0.250 4.665 4.420 -0.008 0.000 0.253 333 P C -1.902 175.400 177.300 0.004 0.000 1.667 333 P CA -0.950 62.144 63.100 -0.010 0.000 1.118 333 P CB -0.182 31.502 31.700 -0.026 0.000 1.595 334 V N 6.090 126.013 119.914 0.016 0.000 2.349 334 V HA 0.687 5.022 4.120 0.045 -0.187 0.284 334 V C -1.342 174.773 176.094 0.035 0.000 1.014 334 V CA -1.357 60.964 62.300 0.034 0.000 0.826 334 V CB 1.839 33.684 31.823 0.038 0.000 1.009 334 V HN -0.418 7.779 8.190 0.012 0.000 0.431 335 I N 2.995 123.595 120.570 0.049 0.000 2.707 335 I HA 0.390 4.579 4.170 0.033 0.000 0.309 335 I C -1.554 174.603 176.117 0.067 0.000 1.001 335 I CA -3.231 58.098 61.300 0.048 0.000 1.129 335 I CB 2.082 40.109 38.000 0.045 0.000 1.308 335 I HN 0.837 8.976 8.210 0.063 0.109 0.466 336 V N 1.858 121.803 119.914 0.052 0.000 2.482 336 V HA 0.427 4.742 4.120 0.078 -0.149 0.295 336 V C -1.726 174.398 176.094 0.051 0.000 1.026 336 V CA -1.033 61.297 62.300 0.050 0.000 0.856 336 V CB 2.294 34.125 31.823 0.013 0.000 1.001 336 V HN 0.503 8.716 8.190 0.038 0.000 0.424 337 A N 6.234 129.109 122.820 0.092 0.000 2.435 337 A HA 0.547 5.003 4.320 0.080 -0.089 0.296 337 A C -1.492 176.207 177.584 0.192 0.000 1.147 337 A CA -1.950 50.164 52.037 0.127 0.000 0.775 337 A CB 3.503 22.599 19.000 0.158 0.000 1.340 337 A HN 0.973 9.083 8.150 0.125 0.116 0.427 338 D N -1.263 119.250 120.400 0.187 0.000 2.349 338 D HA -0.041 4.784 4.640 0.309 0.000 0.215 338 D C -1.353 175.125 176.300 0.297 0.000 1.016 338 D CA 1.649 55.804 54.000 0.259 0.000 0.870 338 D CB 0.742 41.611 40.800 0.116 0.000 0.917 338 D HN 0.320 8.764 8.370 0.123 0.000 0.524 339 D N -5.779 114.736 120.400 0.192 0.000 2.738 339 D HA 0.064 4.581 4.640 -0.204 0.000 0.237 339 D C 0.011 176.281 176.300 -0.050 0.000 1.123 339 D CA -1.367 52.612 54.000 -0.035 0.000 0.856 339 D CB 2.542 43.331 40.800 -0.018 0.000 1.552 339 D HN -0.589 7.853 8.370 0.201 0.050 0.480 340 L N 0.822 121.896 121.223 -0.250 0.000 2.261 340 L HA -0.163 4.147 4.340 -0.050 0.000 0.216 340 L C 1.362 178.235 176.870 0.004 0.000 1.114 340 L CA 2.121 56.876 54.840 -0.141 0.000 0.777 340 L CB -0.824 41.109 42.059 -0.209 0.000 0.910 340 L HN 0.595 8.591 8.230 -0.389 0.000 0.440 341 T N -1.485 113.066 114.554 -0.005 0.000 3.092 341 T HA -0.005 4.358 4.350 0.023 0.000 0.258 341 T C -1.541 173.176 174.700 0.028 0.000 1.031 341 T CA -1.774 60.333 62.100 0.012 0.000 0.925 341 T CB -0.368 68.495 68.868 -0.009 0.000 1.036 341 T HN -0.551 7.723 8.240 -0.034 -0.055 0.544 342 A N -0.301 122.549 122.820 0.050 0.000 2.251 342 A HA -0.417 4.053 4.320 0.070 -0.108 0.283 342 A C -0.826 176.776 177.584 0.029 0.000 1.415 342 A CA 0.789 52.858 52.037 0.054 0.000 0.742 342 A CB -2.083 16.955 19.000 0.064 0.000 1.151 342 A HN -0.089 7.946 8.150 0.061 0.151 0.354 343 A N 2.018 124.851 122.820 0.022 0.000 1.935 343 A HA -0.045 4.281 4.320 0.010 0.000 0.214 343 A C -0.147 177.448 177.584 0.019 0.000 1.178 343 A CA 1.049 53.094 52.037 0.014 0.000 0.640 343 A CB 0.573 19.577 19.000 0.007 0.000 0.825 343 A HN 0.230 8.996 8.150 0.025 -0.601 0.447 344 I N -0.310 120.278 120.570 0.029 0.000 2.713 344 I HA -0.016 4.165 4.170 0.019 0.000 0.300 344 I C -1.429 174.708 176.117 0.033 0.000 1.009 344 I CA -1.040 60.278 61.300 0.029 0.000 1.305 344 I CB 0.332 38.355 38.000 0.037 0.000 1.430 344 I HN 0.023 8.715 8.210 0.038 -0.459 0.546 345 N N 2.228 120.940 118.700 0.020 0.000 2.664 345 N HA 0.145 5.054 4.740 0.023 -0.154 0.257 345 N C -1.575 173.936 175.510 0.002 0.000 1.108 345 N CA -0.477 52.582 53.050 0.015 0.000 0.822 345 N CB 0.670 39.163 38.487 0.010 0.000 1.199 345 N HN 0.005 8.393 8.380 0.014 0.000 0.529 346 K N 4.859 125.257 120.400 -0.003 0.000 2.335 346 K HA 0.132 4.433 4.320 -0.031 0.000 0.195 346 K C 0.005 176.581 176.600 -0.041 0.000 1.058 346 K CA 0.053 56.323 56.287 -0.028 0.000 0.988 346 K CB 1.526 34.004 32.500 -0.036 0.000 0.880 346 K HN 0.563 8.708 8.250 0.010 0.110 0.513 347 G N -1.106 107.677 108.800 -0.029 0.000 2.531 347 G HA2 0.397 4.363 3.960 -0.050 0.000 0.313 347 G HA3 0.397 4.366 3.960 -0.030 -0.027 0.313 347 G C -1.957 172.929 174.900 -0.023 0.000 1.238 347 G CA -1.323 43.757 45.100 -0.034 0.000 0.994 347 G HN -0.817 7.465 8.290 -0.014 0.000 0.493 348 I N -1.269 119.286 120.570 -0.025 0.000 2.474 348 I HA 0.466 4.628 4.170 -0.014 0.000 0.294 348 I C -0.605 175.503 176.117 -0.016 0.000 1.005 348 I CA -1.189 60.100 61.300 -0.018 0.000 1.113 348 I CB 3.912 41.901 38.000 -0.018 0.000 1.289 348 I HN 0.747 8.828 8.210 -0.031 0.111 0.436 349 L N 5.853 127.070 121.223 -0.010 0.000 2.410 349 L HA -0.116 4.217 4.340 -0.012 0.000 0.273 349 L C -0.008 176.856 176.870 -0.011 0.000 1.152 349 L CA 1.595 56.430 54.840 -0.009 0.000 0.855 349 L CB -0.483 41.574 42.059 -0.004 0.000 1.129 349 L HN 0.283 8.508 8.230 -0.008 0.000 0.463 350 V N 5.466 125.371 119.914 -0.014 0.000 2.690 350 V HA -0.012 4.103 4.120 -0.009 0.000 0.240 350 V C 0.700 176.789 176.094 -0.008 0.000 1.078 350 V CA 1.193 63.486 62.300 -0.011 0.000 1.102 350 V CB 1.001 32.815 31.823 -0.015 0.000 0.800 350 V HN 0.571 8.751 8.190 -0.018 0.000 0.479 351 T N 2.096 116.644 114.554 -0.010 0.000 2.849 351 T HA 0.002 4.349 4.350 -0.004 0.000 0.284 351 T C 0.328 175.026 174.700 -0.002 0.000 1.004 351 T CA 0.023 62.119 62.100 -0.006 0.000 1.021 351 T CB 0.868 69.732 68.868 -0.008 0.000 1.013 351 T HN -0.359 7.873 8.240 -0.015 0.000 0.527 352 V N -1.733 118.181 119.914 0.000 0.000 3.432 352 V HA -0.129 3.993 4.120 0.003 0.000 0.304 352 V C -0.833 175.265 176.094 0.006 0.000 1.107 352 V CA 0.380 62.682 62.300 0.004 0.000 1.153 352 V CB 0.604 32.429 31.823 0.005 0.000 1.072 352 V HN 0.049 8.239 8.190 0.000 0.000 0.485 353 N N 1.925 120.630 118.700 0.010 0.000 2.898 353 N HA 0.312 5.059 4.740 0.013 0.000 0.245 353 N C -1.903 173.618 175.510 0.019 0.000 1.185 353 N CA -2.705 50.353 53.050 0.014 0.000 0.879 353 N CB 0.285 38.781 38.487 0.014 0.000 1.157 353 N HN 0.054 8.440 8.380 0.009 0.000 0.503 354 P HA 0.385 4.819 4.420 0.024 0.000 0.312 354 P C -1.025 176.295 177.300 0.035 0.000 1.308 354 P CA -0.702 62.413 63.100 0.024 0.000 0.743 354 P CB 1.673 33.384 31.700 0.018 0.000 1.364 355 I N -9.173 111.421 120.570 0.040 0.000 2.924 355 I HA 0.662 5.002 4.170 0.064 -0.132 0.316 355 I C -0.525 175.616 176.117 0.039 0.000 1.014 355 I CA -2.852 58.481 61.300 0.054 0.000 1.106 355 I CB 2.639 40.681 38.000 0.069 0.000 1.311 355 I HN -0.234 7.995 8.210 0.031 0.000 0.502 356 A N 1.128 123.974 122.820 0.043 0.000 2.438 356 A HA -0.002 4.332 4.320 0.024 0.000 0.280 356 A C -0.065 177.537 177.584 0.031 0.000 1.160 356 A CA 0.172 52.228 52.037 0.032 0.000 0.821 356 A CB -0.434 18.585 19.000 0.031 0.000 1.101 356 A HN -0.187 7.998 8.150 0.059 0.000 0.515 357 S N 4.693 120.406 115.700 0.021 0.000 2.453 357 S HA -0.105 4.374 4.470 0.016 0.000 0.231 357 S C 0.102 174.710 174.600 0.014 0.000 1.005 357 S CA 2.365 60.575 58.200 0.016 0.000 0.949 357 S CB 0.414 63.621 63.200 0.011 0.000 0.774 357 S HN 0.668 9.370 8.310 0.018 -0.381 0.510 358 T N -1.624 112.938 114.554 0.015 0.000 2.865 358 T HA 0.273 4.630 4.350 0.013 0.000 0.294 358 T C 0.141 174.850 174.700 0.015 0.000 1.119 358 T CA -2.373 59.735 62.100 0.013 0.000 1.007 358 T CB 2.485 71.359 68.868 0.010 0.000 1.225 358 T HN -0.858 7.474 8.240 0.016 -0.082 0.515 359 N N -0.241 118.467 118.700 0.014 0.000 2.364 359 N HA -0.326 4.424 4.740 0.016 0.000 0.183 359 N C -0.340 175.176 175.510 0.009 0.000 1.022 359 N CA 2.309 55.367 53.050 0.013 0.000 0.883 359 N CB -0.329 38.165 38.487 0.011 0.000 0.965 359 N HN 0.352 8.739 8.380 0.012 0.000 0.438 360 D N -1.717 118.688 120.400 0.008 0.000 2.363 360 D HA 0.122 4.971 4.640 0.004 -0.206 0.214 360 D C -0.967 175.337 176.300 0.007 0.000 1.093 360 D CA -0.808 53.196 54.000 0.006 0.000 0.837 360 D CB 0.509 41.313 40.800 0.006 0.000 0.948 360 D HN -0.183 8.148 8.370 0.009 0.044 0.507 361 D N -0.142 120.263 120.400 0.009 0.000 2.390 361 D HA -0.222 4.423 4.640 0.010 0.000 0.236 361 D C -1.690 174.616 176.300 0.009 0.000 1.189 361 D CA 1.943 55.949 54.000 0.010 0.000 0.887 361 D CB 1.453 42.261 40.800 0.013 0.000 1.198 361 D HN -0.769 7.441 8.370 0.010 0.166 0.444 362 E N -0.879 119.327 120.200 0.011 0.000 2.528 362 E HA 0.418 4.939 4.350 0.012 -0.163 0.277 362 E C -2.048 174.560 176.600 0.013 0.000 0.980 362 E CA -1.420 54.988 56.400 0.013 0.000 0.796 362 E CB 1.763 31.472 29.700 0.015 0.000 1.427 362 E HN 0.105 8.472 8.360 0.011 0.000 0.394 363 V N 3.310 123.233 119.914 0.014 0.000 2.644 363 V HA 0.124 4.250 4.120 0.010 0.000 0.295 363 V C -1.196 174.905 176.094 0.013 0.000 1.053 363 V CA -1.118 61.190 62.300 0.012 0.000 0.987 363 V CB 2.165 33.996 31.823 0.012 0.000 1.006 363 V HN 0.063 8.261 8.190 0.013 0.000 0.472 364 L N 5.314 126.541 121.223 0.007 0.000 2.287 364 L HA 0.644 5.192 4.340 0.004 -0.205 0.287 364 L C -0.811 176.058 176.870 -0.003 0.000 1.022 364 L CA -1.093 53.748 54.840 0.002 0.000 0.814 364 L CB 0.660 42.718 42.059 -0.002 0.000 1.217 364 L HN 0.146 8.380 8.230 0.006 0.000 0.420 365 I N 5.659 126.224 120.570 -0.009 0.000 2.619 365 I HA 0.211 4.374 4.170 -0.012 0.000 0.292 365 I C -1.881 174.216 176.117 -0.034 0.000 1.100 365 I CA -0.869 60.422 61.300 -0.014 0.000 1.043 365 I CB 3.720 41.718 38.000 -0.003 0.000 1.239 365 I HN 1.050 9.255 8.210 -0.009 0.000 0.420 366 E N 6.195 126.372 120.200 -0.038 0.000 2.216 366 E HA 0.689 5.202 4.350 -0.086 -0.215 0.279 366 E C -0.627 175.943 176.600 -0.049 0.000 0.997 366 E CA -1.042 55.323 56.400 -0.058 0.000 0.817 366 E CB 2.062 31.732 29.700 -0.049 0.000 1.096 366 E HN 0.423 8.767 8.360 -0.026 0.000 0.393 367 V N -1.258 118.615 119.914 -0.069 0.000 2.864 367 V HA 0.712 4.918 4.120 -0.039 -0.109 0.314 367 V C -2.178 173.871 176.094 -0.075 0.000 1.073 367 V CA -3.468 58.798 62.300 -0.056 0.000 0.956 367 V CB 3.298 35.098 31.823 -0.038 0.000 1.023 367 V HN 0.781 8.909 8.190 -0.102 0.000 0.435 368 N N 2.459 121.127 118.700 -0.054 0.000 2.479 368 N HA 0.614 5.314 4.740 -0.067 0.000 0.261 368 N C -2.545 172.935 175.510 -0.051 0.000 0.979 368 N CA -3.162 49.857 53.050 -0.052 0.000 0.930 368 N CB 3.464 41.933 38.487 -0.031 0.000 1.172 368 N HN 0.854 9.101 8.380 -0.039 0.109 0.499 369 P HA 0.454 4.832 4.420 -0.070 0.000 0.278 369 P C -2.427 174.825 177.300 -0.080 0.000 1.266 369 P CA -1.743 61.316 63.100 -0.068 0.000 0.807 369 P CB -0.716 30.948 31.700 -0.061 0.000 1.094 370 P HA 0.072 4.381 4.420 -0.185 0.000 0.274 370 P C -1.038 176.157 177.300 -0.175 0.000 1.260 370 P CA -0.626 62.324 63.100 -0.251 0.000 0.793 370 P CB 1.171 32.602 31.700 -0.448 0.000 1.048 371 F N -3.695 116.246 119.950 -0.016 0.000 2.563 371 F HA -0.176 4.495 4.527 -0.001 -0.145 0.363 371 F C 0.546 176.327 175.800 -0.032 0.000 1.123 371 F CA 0.189 58.183 58.000 -0.010 0.000 1.307 371 F CB -0.121 38.881 39.000 0.003 0.000 1.115 371 F HN 0.032 7.999 8.300 -0.555 0.000 0.592 372 G N 2.740 111.621 108.800 0.134 0.000 2.472 372 G HA2 -0.269 3.717 3.960 0.044 0.000 0.205 372 G HA3 -0.269 3.658 3.960 -0.055 0.000 0.205 372 G C -1.992 172.738 174.900 -0.283 0.000 1.270 372 G CA -0.709 44.373 45.100 -0.030 0.000 0.974 372 G HN 0.711 9.007 8.290 0.183 0.104 0.542 373 D N 1.440 121.532 120.400 -0.514 0.000 2.354 373 D HA 0.074 4.132 4.640 -1.187 -0.130 0.247 373 D C -0.673 175.317 176.300 -0.518 0.000 1.138 373 D CA -0.341 53.169 54.000 -0.816 0.000 0.958 373 D CB 1.391 41.745 40.800 -0.744 0.000 1.144 373 D HN 0.005 8.169 8.370 -0.343 0.000 0.458 374 S N -2.365 112.960 115.700 -0.624 0.000 2.567 374 S HA 0.540 4.746 4.470 -0.645 -0.123 0.270 374 S C -1.806 172.282 174.600 -0.854 0.000 1.152 374 S CA -0.063 57.767 58.200 -0.617 0.000 0.835 374 S CB 4.396 67.464 63.200 -0.220 0.000 1.115 374 S HN 0.747 8.683 8.310 -0.624 0.000 0.459 375 Y N -0.370 119.986 120.300 0.094 0.000 2.328 375 Y HA 0.289 5.063 4.550 0.161 -0.128 0.333 375 Y C -0.616 175.375 175.900 0.152 0.000 0.958 375 Y CA -1.500 56.676 58.100 0.126 0.000 1.167 375 Y CB 1.143 39.652 38.460 0.081 0.000 1.151 375 Y HN 0.738 8.877 8.280 -0.236 0.000 0.470 376 I N 4.718 125.461 120.570 0.288 0.000 2.337 376 I HA 0.287 4.735 4.170 0.185 -0.167 0.291 376 I C -0.799 175.496 176.117 0.297 0.000 1.046 376 I CA -1.798 59.660 61.300 0.263 0.000 1.324 376 I CB -0.993 37.183 38.000 0.294 0.000 1.409 376 I HN 1.055 9.371 8.210 0.350 0.103 0.494 377 I N 8.920 129.617 120.570 0.213 0.000 2.493 377 I HA 0.535 5.026 4.170 0.221 -0.188 0.298 377 I C -1.127 175.064 176.117 0.123 0.000 0.998 377 I CA -1.621 59.784 61.300 0.175 0.000 1.137 377 I CB 3.262 41.336 38.000 0.122 0.000 1.310 377 I HN 1.018 9.209 8.210 0.165 0.118 0.445 378 V N 6.822 126.778 119.914 0.070 0.000 2.326 378 V HA 0.737 5.039 4.120 0.020 -0.169 0.281 378 V C -0.537 175.528 176.094 -0.047 0.000 1.015 378 V CA -1.616 60.680 62.300 -0.008 0.000 0.823 378 V CB 0.443 32.204 31.823 -0.103 0.000 1.009 378 V HN 0.809 8.928 8.190 0.063 0.109 0.436 379 G N 8.305 117.088 108.800 -0.029 0.000 2.434 379 G HA2 -0.215 3.720 3.960 -0.042 0.000 0.671 379 G HA3 -0.215 3.714 3.960 -0.052 0.000 0.671 379 G C -2.456 172.427 174.900 -0.028 0.000 1.280 379 G CA -0.102 44.974 45.100 -0.039 0.000 0.975 379 G HN 0.750 9.032 8.290 -0.013 0.000 0.510 380 T N 1.969 116.501 114.554 -0.036 0.000 2.865 380 T HA 0.412 4.749 4.350 -0.023 0.000 0.294 380 T C -0.929 173.751 174.700 -0.033 0.000 1.119 380 T CA -1.760 60.321 62.100 -0.032 0.000 1.007 380 T CB 3.031 71.875 68.868 -0.040 0.000 1.225 380 T HN 0.260 8.474 8.240 -0.044 0.000 0.515 381 G N 2.321 111.105 108.800 -0.028 0.000 2.750 381 G HA2 -0.460 3.486 3.960 -0.022 0.000 0.228 381 G HA3 -0.460 3.483 3.960 -0.028 0.000 0.228 381 G C 0.423 175.310 174.900 -0.022 0.000 1.367 381 G CA 0.486 45.572 45.100 -0.025 0.000 0.871 381 G HN 0.116 8.391 8.290 -0.025 0.000 0.560 382 D N -1.123 119.265 120.400 -0.020 0.000 2.221 382 D HA -0.305 4.325 4.640 -0.016 0.000 0.204 382 D C 0.978 177.264 176.300 -0.023 0.000 0.982 382 D CA 2.087 56.076 54.000 -0.018 0.000 0.857 382 D CB -0.289 40.502 40.800 -0.016 0.000 0.934 382 D HN 0.426 8.784 8.370 -0.020 0.000 0.475 383 S N -1.339 114.343 115.700 -0.029 0.000 2.607 383 S HA -0.089 4.359 4.470 -0.038 0.000 0.224 383 S C -0.447 174.121 174.600 -0.054 0.000 0.969 383 S CA 1.259 59.435 58.200 -0.039 0.000 0.927 383 S CB -0.279 62.898 63.200 -0.039 0.000 0.772 383 S HN 0.073 8.345 8.310 -0.027 0.021 0.533 384 R N 1.480 121.953 120.500 -0.045 0.000 2.389 384 R HA 0.215 4.667 4.340 -0.072 -0.156 0.295 384 R C -0.482 175.787 176.300 -0.052 0.000 1.075 384 R CA -0.295 55.775 56.100 -0.050 0.000 1.005 384 R CB 0.590 30.876 30.300 -0.024 0.000 0.987 384 R HN -0.888 7.278 8.270 -0.033 0.084 0.452 385 L N 3.151 124.313 121.223 -0.103 0.000 2.358 385 L HA 0.389 4.719 4.340 -0.017 0.000 0.268 385 L C -0.892 176.027 176.870 0.081 0.000 1.032 385 L CA -1.171 53.617 54.840 -0.087 0.000 0.805 385 L CB 2.295 44.130 42.059 -0.373 0.000 1.253 385 L HN 0.502 8.648 8.230 -0.140 0.000 0.452 386 T N -0.433 114.281 114.554 0.266 0.000 2.909 386 T HA 0.672 5.431 4.350 0.360 -0.193 0.299 386 T C -1.790 173.221 174.700 0.519 0.000 1.073 386 T CA -2.210 60.102 62.100 0.354 0.000 0.999 386 T CB 1.774 70.767 68.868 0.208 0.000 1.098 386 T HN -0.069 8.333 8.240 0.271 0.000 0.477 387 Y N 5.879 126.363 120.300 0.306 0.000 2.441 387 Y HA 0.101 4.719 4.550 0.114 0.000 0.334 387 Y C -2.303 173.697 175.900 0.165 0.000 1.061 387 Y CA -0.377 57.824 58.100 0.169 0.000 1.032 387 Y CB 3.963 42.446 38.460 0.038 0.000 1.266 387 Y HN 0.843 9.318 8.280 0.495 0.103 0.441 388 Q N 5.900 125.717 119.800 0.030 0.000 2.288 388 Q HA 0.039 4.616 4.340 0.208 -0.113 0.254 388 Q C -1.503 174.429 176.000 -0.114 0.000 0.932 388 Q CA -0.037 55.798 55.803 0.054 0.000 0.902 388 Q CB 1.379 30.119 28.738 0.004 0.000 1.203 388 Q HN 0.240 8.287 8.270 -0.371 0.000 0.415 389 W N 5.051 126.392 121.300 0.068 0.000 2.950 389 W HA 0.277 5.027 4.660 0.150 0.000 0.340 389 W C -2.254 174.312 176.519 0.078 0.000 1.139 389 W CA -1.190 56.209 57.345 0.090 0.000 1.188 389 W CB 3.908 33.402 29.460 0.055 0.000 1.426 389 W HN 0.773 8.965 8.180 0.019 0.000 0.531 390 H N 0.029 119.219 119.070 0.200 0.000 2.572 390 H HA 0.718 5.491 4.556 0.078 -0.170 0.359 390 H C -0.686 174.796 175.328 0.256 0.000 1.134 390 H CA -0.775 55.360 56.048 0.146 0.000 1.187 390 H CB 3.300 33.097 29.762 0.059 0.000 1.597 390 H HN 0.190 8.782 8.280 0.520 0.000 0.524 391 K N 3.299 123.835 120.400 0.227 0.000 2.376 391 K HA 0.453 4.897 4.320 0.208 0.000 0.257 391 K C -0.686 176.023 176.600 0.182 0.000 0.939 391 K CA -2.428 53.968 56.287 0.183 0.000 0.809 391 K CB 1.977 34.539 32.500 0.104 0.000 1.121 391 K HN 0.876 9.081 8.250 0.107 0.110 0.425 392 E N 5.467 125.766 120.200 0.164 0.000 2.447 392 E HA -0.140 4.292 4.350 0.137 0.000 0.259 392 E C 0.043 176.722 176.600 0.131 0.000 1.196 392 E CA 0.633 57.112 56.400 0.133 0.000 0.995 392 E CB 0.498 30.256 29.700 0.096 0.000 0.974 392 E HN 0.390 8.844 8.360 0.156 0.000 0.465 393 G N -1.149 107.688 108.800 0.062 0.000 2.491 393 G HA2 -0.040 3.881 3.960 -0.066 0.000 0.242 393 G HA3 -0.040 3.851 3.960 -0.116 0.000 0.242 393 G C 0.880 175.753 174.900 -0.045 0.000 1.266 393 G CA -0.230 44.842 45.100 -0.048 0.000 0.844 393 G HN 0.293 8.612 8.290 0.048 0.000 0.571 394 S N 1.548 117.180 115.700 -0.114 0.000 2.528 394 S HA -0.386 4.097 4.470 0.022 0.000 0.244 394 S C 0.733 175.294 174.600 -0.064 0.000 0.982 394 S CA 2.453 60.623 58.200 -0.050 0.000 0.953 394 S CB 0.138 63.309 63.200 -0.047 0.000 0.754 394 S HN 0.417 8.555 8.310 -0.286 0.000 0.529 395 S N -0.320 115.324 115.700 -0.093 0.000 2.474 395 S HA -0.142 4.292 4.470 -0.059 0.000 0.235 395 S C 0.325 174.907 174.600 -0.030 0.000 0.997 395 S CA 1.947 60.109 58.200 -0.063 0.000 0.949 395 S CB -0.105 63.050 63.200 -0.075 0.000 0.766 395 S HN -0.175 7.974 8.310 -0.133 0.081 0.517 396 I N -0.733 119.829 120.570 -0.014 0.000 4.244 396 I HA 0.182 4.351 4.170 -0.000 0.000 0.318 396 I C -0.062 176.063 176.117 0.014 0.000 1.282 396 I CA -0.254 61.048 61.300 0.003 0.000 1.276 396 I CB 1.508 39.515 38.000 0.012 0.000 1.183 396 I HN -0.171 7.991 8.210 -0.017 0.038 0.431 397 G N 1.857 110.669 108.800 0.020 0.000 2.314 397 G HA2 -0.432 3.550 3.960 0.037 0.000 0.292 397 G HA3 -0.432 3.539 3.960 0.018 0.000 0.292 397 G C -1.768 173.156 174.900 0.040 0.000 1.059 397 G CA 0.585 45.702 45.100 0.028 0.000 0.982 397 G HN -0.345 7.955 8.290 0.017 0.000 0.505 398 K N 0.000 120.430 120.400 0.049 0.000 2.780 398 K HA 0.000 4.370 4.320 0.084 0.000 0.191 398 K CA 0.000 56.324 56.287 0.062 0.000 0.838 398 K CB 0.000 32.536 32.500 0.060 0.000 1.064 398 K HN 0.000 8.279 8.250 0.049 0.000 0.543