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 2h7e_1_A DATA FIRST_RESID 305 DATA SEQUENCE PLGSGVSFFL VKEKMKGKNK LVPRLLGITK ESVMRVDEKT KEVIQEWSLT DATA SEQUENCE NIKRWAASPK SFTLDFGDYQ DGYYSVQTTE GEQIAQLIAG YIDIILKKKK DATA SEQUENCE S 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 305 P HA 0.000 4.417 4.420 -0.005 0.000 0.216 305 P C 0.000 177.298 177.300 -0.004 0.000 1.155 305 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 305 P CB 0.000 31.700 31.700 0.000 0.000 0.726 306 L N 2.379 123.598 121.223 -0.007 0.000 2.257 306 L HA 0.283 4.616 4.340 -0.012 0.000 0.290 306 L C 0.035 176.899 176.870 -0.009 0.000 1.044 306 L CA 0.593 55.425 54.840 -0.012 0.000 0.810 306 L CB 0.395 42.442 42.059 -0.020 0.000 1.193 306 L HN 0.257 8.483 8.230 -0.008 0.000 0.425 307 G N 3.609 112.404 108.800 -0.007 0.000 3.487 307 G HA2 -0.125 3.826 3.960 -0.014 0.000 0.235 307 G HA3 -0.125 3.844 3.960 0.015 0.000 0.235 307 G C -0.827 174.079 174.900 0.010 0.000 3.868 307 G CA -0.302 44.798 45.100 0.001 0.000 0.522 307 G HN 0.193 8.478 8.290 -0.008 0.000 0.295 308 S N 2.409 118.109 115.700 -0.001 0.000 2.269 308 S HA 0.258 4.738 4.470 0.016 0.000 0.194 308 S C -0.137 174.464 174.600 0.001 0.000 1.547 308 S CA 0.114 58.317 58.200 0.006 0.000 1.186 308 S CB -0.219 62.983 63.200 0.003 0.000 1.069 308 S HN 0.115 8.418 8.310 -0.012 0.000 0.473 309 G N 2.758 111.562 108.800 0.006 0.000 2.756 309 G HA2 -0.229 3.736 3.960 0.009 0.000 0.151 309 G HA3 -0.229 3.731 3.960 0.000 0.000 0.151 309 G C -1.591 173.290 174.900 -0.032 0.000 1.071 309 G CA -0.509 44.590 45.100 -0.001 0.000 0.881 309 G HN 0.189 8.491 8.290 0.019 0.000 0.517 310 V N 0.679 120.560 119.914 -0.055 0.000 2.407 310 V HA 0.051 4.057 4.120 -0.190 0.000 0.278 310 V C -0.523 175.400 176.094 -0.286 0.000 1.037 310 V CA -0.875 61.299 62.300 -0.210 0.000 0.900 310 V CB 0.589 32.218 31.823 -0.324 0.000 0.983 310 V HN -0.352 7.840 8.190 0.004 0.000 0.459 311 S N 8.027 123.574 115.700 -0.254 0.000 2.422 311 S HA 0.094 4.439 4.470 -0.208 0.000 0.283 311 S C -1.532 172.861 174.600 -0.344 0.000 1.163 311 S CA 0.262 58.337 58.200 -0.208 0.000 1.054 311 S CB 0.248 63.490 63.200 0.069 0.000 0.967 311 S HN 0.042 8.246 8.310 -0.177 0.000 0.499 312 F N 5.360 125.185 119.950 -0.208 0.000 2.436 312 F HA 0.531 5.313 4.527 0.089 -0.202 0.340 312 F C 0.048 175.651 175.800 -0.328 0.000 1.113 312 F CA -0.996 56.940 58.000 -0.108 0.000 1.022 312 F CB 2.247 41.211 39.000 -0.060 0.000 1.128 312 F HN 0.136 8.347 8.300 -0.149 0.000 0.466 313 F N 3.484 123.554 119.950 0.199 0.000 2.520 313 F HA 0.261 4.843 4.527 0.092 0.000 0.322 313 F C -1.058 174.806 175.800 0.107 0.000 1.103 313 F CA -1.417 56.645 58.000 0.104 0.000 0.926 313 F CB 2.988 42.004 39.000 0.027 0.000 1.154 313 F HN 0.354 8.995 8.300 0.569 0.000 0.453 314 L N 4.981 126.338 121.223 0.225 0.000 2.283 314 L HA 0.252 4.679 4.340 0.146 0.000 0.287 314 L C -1.451 175.506 176.870 0.145 0.000 1.073 314 L CA -0.037 54.894 54.840 0.150 0.000 0.822 314 L CB 0.400 42.513 42.059 0.091 0.000 1.186 314 L HN 0.494 8.842 8.230 0.196 0.000 0.436 315 V N 0.378 120.374 119.914 0.137 0.000 3.074 315 V HA 0.715 4.957 4.120 0.092 -0.067 0.314 315 V C -1.975 174.175 176.094 0.093 0.000 1.117 315 V CA -3.237 59.127 62.300 0.107 0.000 1.014 315 V CB 3.636 35.521 31.823 0.102 0.000 1.057 315 V HN 0.343 8.623 8.190 0.149 0.000 0.438 316 K N 0.983 121.425 120.400 0.070 0.000 2.274 316 K HA 0.587 5.150 4.320 0.073 -0.199 0.262 316 K C -1.827 174.809 176.600 0.060 0.000 0.961 316 K CA -1.383 54.943 56.287 0.064 0.000 0.833 316 K CB 2.832 35.361 32.500 0.048 0.000 1.102 316 K HN 0.774 8.950 8.250 0.058 0.108 0.436 317 E N 5.138 125.387 120.200 0.083 0.000 2.166 317 E HA 0.330 4.719 4.350 0.066 0.000 0.275 317 E C -1.279 175.369 176.600 0.081 0.000 0.941 317 E CA -1.946 54.512 56.400 0.097 0.000 0.784 317 E CB 3.454 33.256 29.700 0.169 0.000 1.115 317 E HN 0.493 8.906 8.360 0.089 0.000 0.399 318 K N 6.266 126.707 120.400 0.068 0.000 2.298 318 K HA 0.411 5.000 4.320 0.053 -0.238 0.280 318 K C -0.169 176.476 176.600 0.075 0.000 1.032 318 K CA -0.347 55.976 56.287 0.060 0.000 0.958 318 K CB 0.571 33.098 32.500 0.045 0.000 0.978 318 K HN 0.396 8.680 8.250 0.057 0.000 0.472 319 M N 3.529 123.167 119.600 0.063 0.000 2.283 319 M HA 0.053 4.578 4.480 0.076 0.000 0.314 319 M C -0.596 175.739 176.300 0.059 0.000 1.153 319 M CA -0.113 55.226 55.300 0.064 0.000 1.084 319 M CB 2.195 34.827 32.600 0.052 0.000 1.468 319 M HN -0.229 8.093 8.290 0.053 0.000 0.474 320 K N 0.559 120.994 120.400 0.059 0.000 2.258 320 K HA 0.017 4.369 4.320 0.054 0.000 0.284 320 K C 1.031 177.656 176.600 0.042 0.000 1.051 320 K CA 0.039 56.357 56.287 0.053 0.000 0.923 320 K CB 0.022 32.555 32.500 0.055 0.000 1.046 320 K HN 0.173 8.459 8.250 0.061 0.000 0.474 321 G N 5.981 114.803 108.800 0.037 0.000 3.079 321 G HA2 -0.386 3.591 3.960 0.028 0.000 0.214 321 G HA3 -0.386 3.591 3.960 0.029 0.000 0.214 321 G C -0.798 174.119 174.900 0.028 0.000 1.335 321 G CA 0.085 45.203 45.100 0.030 0.000 0.822 321 G HN 0.501 8.814 8.290 0.039 0.000 0.545 322 K N 4.097 124.515 120.400 0.030 0.000 2.248 322 K HA 0.068 4.402 4.320 0.024 0.000 0.281 322 K C -0.684 175.933 176.600 0.028 0.000 1.054 322 K CA -0.968 55.335 56.287 0.027 0.000 0.903 322 K CB 0.351 32.867 32.500 0.026 0.000 1.077 322 K HN -0.310 7.890 8.250 0.033 0.070 0.474 323 N N 4.877 123.592 118.700 0.025 0.000 2.819 323 N HA -0.058 4.698 4.740 0.027 0.000 0.284 323 N C -0.825 174.699 175.510 0.023 0.000 1.196 323 N CA 0.604 53.668 53.050 0.024 0.000 1.114 323 N CB -0.762 37.737 38.487 0.020 0.000 1.437 323 N HN 0.386 8.779 8.380 0.022 0.000 0.518 324 K N 1.133 121.550 120.400 0.028 0.000 2.533 324 K HA 0.319 4.653 4.320 0.024 0.000 0.272 324 K C -1.901 174.718 176.600 0.033 0.000 0.985 324 K CA -1.106 55.197 56.287 0.027 0.000 0.876 324 K CB 4.038 36.554 32.500 0.027 0.000 1.452 324 K HN -0.157 8.073 8.250 0.031 0.039 0.439 325 L N -0.295 120.947 121.223 0.032 0.000 2.346 325 L HA 0.311 4.821 4.340 0.043 -0.144 0.276 325 L C -0.660 176.234 176.870 0.041 0.000 1.006 325 L CA -1.148 53.715 54.840 0.038 0.000 0.817 325 L CB 2.030 44.109 42.059 0.033 0.000 1.272 325 L HN 0.116 8.363 8.230 0.028 0.000 0.421 326 V N -1.758 118.186 119.914 0.050 0.000 2.555 326 V HA 0.705 4.851 4.120 0.042 0.000 0.302 326 V C -2.193 173.936 176.094 0.058 0.000 1.038 326 V CA -4.683 57.647 62.300 0.050 0.000 0.887 326 V CB 1.993 33.848 31.823 0.052 0.000 0.991 326 V HN 0.489 8.607 8.190 0.057 0.107 0.434 327 P HA 0.163 4.759 4.420 0.063 -0.139 0.276 327 P C -1.143 176.196 177.300 0.065 0.000 1.243 327 P CA -0.349 62.784 63.100 0.056 0.000 0.768 327 P CB 0.188 31.913 31.700 0.042 0.000 0.856 328 R N 1.724 122.276 120.500 0.086 0.000 2.771 328 R HA 0.304 4.731 4.340 0.077 -0.040 0.274 328 R C -1.937 174.435 176.300 0.119 0.000 0.987 328 R CA -1.689 54.471 56.100 0.101 0.000 0.908 328 R CB 4.924 35.304 30.300 0.133 0.000 1.213 328 R HN 0.821 9.147 8.270 0.093 0.000 0.468 329 L N 1.478 122.767 121.223 0.111 0.000 2.275 329 L HA 0.283 4.720 4.340 0.161 0.000 0.288 329 L C -1.795 175.225 176.870 0.250 0.000 1.046 329 L CA -0.552 54.373 54.840 0.141 0.000 0.805 329 L CB 1.417 43.481 42.059 0.007 0.000 1.193 329 L HN -0.034 8.249 8.230 0.088 0.000 0.426 330 L N 4.304 125.740 121.223 0.355 0.000 2.349 330 L HA 0.535 5.070 4.340 0.325 0.000 0.278 330 L C -1.755 175.371 176.870 0.426 0.000 0.996 330 L CA -1.202 53.856 54.840 0.362 0.000 0.825 330 L CB 4.002 46.234 42.059 0.289 0.000 1.243 330 L HN -0.197 8.252 8.230 0.365 0.000 0.412 331 G N 5.893 114.874 108.800 0.302 0.000 2.319 331 G HA2 0.606 4.279 3.960 -0.696 0.000 0.308 331 G HA3 0.606 4.398 3.960 -0.280 0.000 0.308 331 G C -2.133 172.695 174.900 -0.119 0.000 1.117 331 G CA -1.231 43.744 45.100 -0.208 0.000 0.903 331 G HN 0.487 8.970 8.290 0.320 0.000 0.436 332 I N 6.546 127.038 120.570 -0.131 0.000 2.382 332 I HA 0.219 4.379 4.170 -0.015 0.000 0.286 332 I C -1.349 174.731 176.117 -0.062 0.000 1.002 332 I CA -0.878 60.416 61.300 -0.011 0.000 1.135 332 I CB 1.100 39.165 38.000 0.107 0.000 1.288 332 I HN 0.846 8.923 8.210 -0.223 0.000 0.448 333 T N 4.049 118.510 114.554 -0.155 0.000 2.919 333 T HA 0.378 4.567 4.350 -0.268 0.000 0.282 333 T C 0.030 174.275 174.700 -0.760 0.000 1.020 333 T CA -2.540 59.368 62.100 -0.320 0.000 0.994 333 T CB 3.038 71.755 68.868 -0.251 0.000 1.180 333 T HN -0.124 8.039 8.240 -0.128 0.000 0.566 334 K N -2.601 117.193 120.400 -1.009 0.000 2.487 334 K HA -0.129 2.520 4.320 -2.785 0.000 0.192 334 K C -0.407 175.866 176.600 -0.544 0.000 1.027 334 K CA 1.078 56.543 56.287 -1.370 0.000 1.054 334 K CB -0.850 31.152 32.500 -0.831 0.000 0.824 334 K HN 0.448 8.312 8.250 -0.644 0.000 0.510 335 E N -2.388 117.599 120.200 -0.354 0.000 2.378 335 E HA 0.228 4.487 4.350 -0.151 0.000 0.200 335 E C -0.623 175.902 176.600 -0.125 0.000 0.882 335 E CA 0.481 56.772 56.400 -0.182 0.000 1.061 335 E CB 2.756 32.373 29.700 -0.139 0.000 1.049 335 E HN -0.558 7.494 8.360 -0.373 0.084 0.494 336 S N -2.593 113.034 115.700 -0.122 0.000 2.596 336 S HA 0.322 4.853 4.470 -0.029 -0.078 0.270 336 S C -1.996 172.585 174.600 -0.031 0.000 1.155 336 S CA -0.462 57.703 58.200 -0.057 0.000 0.827 336 S CB 3.211 66.376 63.200 -0.059 0.000 1.130 336 S HN -0.311 7.905 8.310 -0.157 0.000 0.467 337 V N 1.522 121.471 119.914 0.059 0.000 2.398 337 V HA 0.388 4.660 4.120 0.048 -0.123 0.286 337 V C -0.979 175.208 176.094 0.156 0.000 1.026 337 V CA -0.189 62.181 62.300 0.116 0.000 0.868 337 V CB 1.272 33.209 31.823 0.191 0.000 0.982 337 V HN 0.716 8.966 8.190 0.101 0.000 0.443 338 M N 4.568 124.225 119.600 0.096 0.000 2.535 338 M HA 0.733 5.319 4.480 -0.012 -0.114 0.314 338 M C -2.274 174.110 176.300 0.139 0.000 1.153 338 M CA -1.436 53.899 55.300 0.057 0.000 0.924 338 M CB 4.339 36.942 32.600 0.004 0.000 1.710 338 M HN 0.803 9.133 8.290 0.067 0.000 0.451 339 R N 1.998 122.559 120.500 0.103 0.000 2.295 339 R HA 0.325 4.797 4.340 0.220 0.000 0.324 339 R C -2.003 174.364 176.300 0.112 0.000 0.968 339 R CA -0.998 55.196 56.100 0.157 0.000 0.837 339 R CB 2.147 32.550 30.300 0.172 0.000 1.133 339 R HN 0.460 8.721 8.270 -0.015 0.000 0.450 340 V N 7.318 127.323 119.914 0.151 0.000 2.472 340 V HA 0.241 4.574 4.120 0.071 -0.171 0.290 340 V C -1.553 174.585 176.094 0.074 0.000 1.037 340 V CA -1.538 60.823 62.300 0.102 0.000 0.908 340 V CB 1.442 33.332 31.823 0.112 0.000 0.985 340 V HN 0.265 8.578 8.190 0.205 0.000 0.454 341 D N 5.945 126.371 120.400 0.043 0.000 2.348 341 D HA -0.057 4.615 4.640 0.053 0.000 0.253 341 D C 0.432 176.741 176.300 0.016 0.000 1.161 341 D CA 0.536 54.557 54.000 0.035 0.000 0.876 341 D CB 1.838 42.652 40.800 0.024 0.000 1.160 341 D HN 0.143 8.421 8.370 0.032 0.111 0.459 342 E N 6.066 126.279 120.200 0.021 0.000 2.153 342 E HA -0.272 4.067 4.350 -0.018 0.000 0.194 342 E C 0.722 177.318 176.600 -0.006 0.000 0.988 342 E CA 2.667 59.067 56.400 0.001 0.000 0.811 342 E CB 0.320 30.029 29.700 0.014 0.000 0.746 342 E HN 0.522 8.905 8.360 0.039 0.000 0.466 343 K N -3.531 116.871 120.400 0.004 0.000 2.044 343 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 343 K C 1.508 178.105 176.600 -0.005 0.000 1.045 343 K CA 2.021 58.308 56.287 0.000 0.000 0.951 343 K CB 0.840 33.344 32.500 0.007 0.000 0.738 343 K HN -0.550 7.846 8.250 0.013 -0.138 0.443 344 T N -6.251 108.302 114.554 -0.003 0.000 3.067 344 T HA -0.014 4.332 4.350 -0.007 0.000 0.257 344 T C 0.422 175.115 174.700 -0.013 0.000 1.105 344 T CA 0.448 62.544 62.100 -0.006 0.000 1.104 344 T CB 1.264 70.131 68.868 -0.002 0.000 0.925 344 T HN -0.336 8.228 8.240 0.003 -0.322 0.498 345 K N -2.764 117.626 120.400 -0.016 0.000 3.162 345 K HA -0.367 4.053 4.320 -0.038 -0.123 0.268 345 K C -1.804 174.786 176.600 -0.017 0.000 1.062 345 K CA 1.156 57.425 56.287 -0.029 0.000 0.769 345 K CB -2.742 29.733 32.500 -0.043 0.000 1.274 345 K HN 0.031 8.143 8.250 -0.011 0.131 0.478 346 E N -3.885 116.313 120.200 -0.004 0.000 2.340 346 E HA 0.194 4.545 4.350 0.001 0.000 0.273 346 E C -1.121 175.484 176.600 0.008 0.000 0.891 346 E CA -1.918 54.482 56.400 0.000 0.000 0.757 346 E CB 3.826 33.522 29.700 -0.006 0.000 1.231 346 E HN -0.533 7.827 8.360 -0.000 0.000 0.439 347 V N 4.032 123.949 119.914 0.005 0.000 2.479 347 V HA -0.174 4.155 4.120 0.018 -0.198 0.281 347 V C 0.117 176.189 176.094 -0.037 0.000 1.031 347 V CA 1.836 64.132 62.300 -0.005 0.000 1.038 347 V CB -0.131 31.682 31.823 -0.016 0.000 0.981 347 V HN 0.603 8.795 8.190 0.003 0.000 0.478 348 I N 8.450 128.995 120.570 -0.043 0.000 2.364 348 I HA -0.108 4.031 4.170 -0.053 0.000 0.241 348 I C -0.040 175.991 176.117 -0.144 0.000 1.082 348 I CA 1.985 63.247 61.300 -0.064 0.000 1.401 348 I CB 0.855 38.840 38.000 -0.025 0.000 1.126 348 I HN 0.913 9.111 8.210 -0.021 0.000 0.429 349 Q N -2.060 117.600 119.800 -0.233 0.000 2.379 349 Q HA 0.238 4.326 4.340 -0.420 0.000 0.278 349 Q C -2.475 173.067 176.000 -0.764 0.000 1.068 349 Q CA -0.646 54.857 55.803 -0.500 0.000 0.816 349 Q CB 3.205 31.602 28.738 -0.568 0.000 1.387 349 Q HN -0.476 7.692 8.270 -0.171 0.000 0.413 350 E N 1.701 121.354 120.200 -0.911 0.000 2.367 350 E HA 0.725 4.809 4.350 -0.611 -0.101 0.273 350 E C -2.264 173.785 176.600 -0.918 0.000 0.903 350 E CA -1.827 54.132 56.400 -0.735 0.000 0.764 350 E CB 3.291 32.814 29.700 -0.295 0.000 1.252 350 E HN 0.151 8.034 8.360 -0.796 0.000 0.446 351 W N -1.067 120.087 121.300 -0.243 0.000 2.864 351 W HA 0.434 4.712 4.660 -0.637 0.000 0.343 351 W C -0.580 175.782 176.519 -0.262 0.000 1.109 351 W CA -1.202 55.883 57.345 -0.435 0.000 1.192 351 W CB 3.570 32.679 29.460 -0.585 0.000 1.426 351 W HN 1.012 9.193 8.180 0.175 0.104 0.529 352 S N 0.241 115.879 115.700 -0.103 0.000 2.592 352 S HA -0.033 4.414 4.470 -0.037 0.000 0.271 352 S C 0.285 174.909 174.600 0.040 0.000 1.326 352 S CA 0.004 58.179 58.200 -0.041 0.000 1.024 352 S CB 1.076 64.236 63.200 -0.066 0.000 0.921 352 S HN 0.311 8.436 8.310 -0.309 0.000 0.527 353 L N 2.194 123.428 121.223 0.019 0.000 2.093 353 L HA -0.189 4.171 4.340 0.033 0.000 0.208 353 L C 1.333 178.226 176.870 0.038 0.000 1.085 353 L CA 3.013 57.866 54.840 0.022 0.000 0.755 353 L CB 0.316 42.370 42.059 -0.008 0.000 0.904 353 L HN 0.091 8.315 8.230 -0.011 0.000 0.435 354 T N -5.171 109.406 114.554 0.039 0.000 3.085 354 T HA -0.189 4.199 4.350 0.063 0.000 0.263 354 T C 0.737 175.490 174.700 0.088 0.000 1.127 354 T CA 1.982 64.117 62.100 0.058 0.000 1.103 354 T CB -0.357 68.538 68.868 0.045 0.000 0.921 354 T HN 0.311 8.563 8.240 0.021 0.000 0.510 355 N N -0.742 118.015 118.700 0.094 0.000 2.416 355 N HA 0.010 4.832 4.740 0.136 0.000 0.177 355 N C -0.824 174.833 175.510 0.245 0.000 1.036 355 N CA 0.648 53.781 53.050 0.138 0.000 0.901 355 N CB 0.398 38.903 38.487 0.031 0.000 0.976 355 N HN -0.693 7.560 8.380 0.070 0.169 0.444 356 I N 0.278 120.989 120.570 0.234 0.000 2.587 356 I HA -0.347 3.958 4.170 0.225 0.000 0.284 356 I C -0.502 175.737 176.117 0.202 0.000 1.134 356 I CA 1.723 63.141 61.300 0.197 0.000 1.410 356 I CB -0.343 37.701 38.000 0.073 0.000 1.392 356 I HN -0.923 7.359 8.210 0.176 0.034 0.545 357 K N 8.685 129.190 120.400 0.176 0.000 2.044 357 K HA -0.089 4.331 4.320 0.167 0.000 0.204 357 K C 0.095 176.804 176.600 0.181 0.000 1.045 357 K CA 1.297 57.682 56.287 0.163 0.000 0.951 357 K CB 1.346 33.919 32.500 0.121 0.000 0.738 357 K HN 0.205 8.530 8.250 0.125 0.000 0.443 358 R N -5.308 115.287 120.500 0.158 0.000 2.734 358 R HA 0.259 4.595 4.340 -0.006 0.000 0.271 358 R C -2.776 173.631 176.300 0.178 0.000 1.021 358 R CA -1.138 54.992 56.100 0.051 0.000 0.893 358 R CB 2.617 32.821 30.300 -0.160 0.000 1.244 358 R HN -0.409 7.923 8.270 0.104 0.000 0.464 359 W N -3.545 117.657 121.300 -0.163 0.000 3.256 359 W HA 0.549 5.111 4.660 -0.299 -0.082 0.324 359 W C -2.181 174.128 176.519 -0.349 0.000 1.196 359 W CA -1.149 56.042 57.345 -0.255 0.000 1.206 359 W CB 2.569 31.954 29.460 -0.124 0.000 1.385 359 W HN -0.022 7.688 8.180 -0.783 0.000 0.522 360 A N 2.668 125.233 122.820 -0.426 0.000 2.318 360 A HA 0.497 4.566 4.320 -0.418 0.000 0.317 360 A C -2.327 174.849 177.584 -0.680 0.000 1.159 360 A CA -1.189 50.567 52.037 -0.468 0.000 0.799 360 A CB 2.793 21.579 19.000 -0.357 0.000 1.194 360 A HN 0.705 8.476 8.150 -0.447 0.111 0.479 361 A N 3.156 125.714 122.820 -0.437 0.000 2.273 361 A HA 0.291 4.279 4.320 -0.552 0.000 0.315 361 A C -1.068 176.438 177.584 -0.129 0.000 1.256 361 A CA -0.967 50.887 52.037 -0.305 0.000 0.851 361 A CB 0.711 19.729 19.000 0.031 0.000 1.172 361 A HN 0.368 8.341 8.150 -0.295 0.000 0.508 362 S N 3.173 118.818 115.700 -0.093 0.000 2.681 362 S HA 0.517 4.952 4.470 -0.058 0.000 0.299 362 S C -0.736 173.868 174.600 0.007 0.000 1.113 362 S CA -3.447 54.723 58.200 -0.050 0.000 1.013 362 S CB 0.885 64.045 63.200 -0.066 0.000 1.076 362 S HN -0.254 7.996 8.310 -0.101 0.000 0.534 363 P HA -0.178 4.258 4.420 0.027 0.000 0.216 363 P C 0.310 177.627 177.300 0.029 0.000 1.150 363 P CA 2.085 65.195 63.100 0.018 0.000 0.843 363 P CB 0.276 31.980 31.700 0.006 0.000 0.787 364 K N -5.585 114.828 120.400 0.021 0.000 2.450 364 K HA 0.177 4.518 4.320 0.036 0.000 0.206 364 K C -0.557 176.061 176.600 0.030 0.000 1.148 364 K CA -0.105 56.197 56.287 0.026 0.000 1.014 364 K CB 1.629 34.138 32.500 0.015 0.000 0.966 364 K HN -0.220 8.018 8.250 0.007 0.017 0.566 365 S N -1.058 114.656 115.700 0.024 0.000 2.547 365 S HA 0.226 4.896 4.470 0.039 -0.176 0.281 365 S C -2.262 172.361 174.600 0.038 0.000 1.118 365 S CA -1.159 57.054 58.200 0.022 0.000 0.947 365 S CB 1.551 64.740 63.200 -0.019 0.000 1.053 365 S HN -0.690 7.626 8.310 0.012 0.000 0.482 366 F N 7.155 127.051 119.950 -0.091 0.000 2.422 366 F HA 0.377 4.865 4.527 -0.066 0.000 0.333 366 F C -1.781 173.942 175.800 -0.129 0.000 1.095 366 F CA -1.059 56.884 58.000 -0.095 0.000 1.038 366 F CB 3.707 42.646 39.000 -0.101 0.000 1.156 366 F HN 0.504 8.890 8.300 0.143 0.000 0.483 367 T N 7.280 121.508 114.554 -0.542 0.000 2.841 367 T HA 0.503 4.883 4.350 -0.164 -0.129 0.283 367 T C -1.511 173.016 174.700 -0.289 0.000 1.000 367 T CA -0.829 61.082 62.100 -0.315 0.000 0.977 367 T CB 2.097 70.786 68.868 -0.298 0.000 0.979 367 T HN 0.941 8.392 8.240 -1.150 0.098 0.446 368 L N 3.807 124.974 121.223 -0.093 0.000 2.354 368 L HA 0.292 4.585 4.340 -0.079 0.000 0.269 368 L C -2.612 174.113 176.870 -0.242 0.000 1.005 368 L CA -0.794 53.959 54.840 -0.147 0.000 0.819 368 L CB 4.029 45.980 42.059 -0.180 0.000 1.311 368 L HN 0.644 8.841 8.230 -0.055 0.000 0.423 369 D N 1.703 121.904 120.400 -0.332 0.000 2.620 369 D HA 0.265 4.920 4.640 0.024 0.000 0.252 369 D C -2.138 173.992 176.300 -0.284 0.000 1.207 369 D CA -1.376 52.529 54.000 -0.158 0.000 0.884 369 D CB 3.352 44.151 40.800 -0.003 0.000 1.262 369 D HN -0.032 8.154 8.370 -0.306 0.000 0.552 370 F N 2.842 122.861 119.950 0.114 0.000 2.422 370 F HA 0.222 4.805 4.527 0.093 0.000 0.333 370 F C 0.942 176.815 175.800 0.123 0.000 1.095 370 F CA -0.666 57.392 58.000 0.097 0.000 1.038 370 F CB 1.609 40.657 39.000 0.081 0.000 1.156 370 F HN 0.344 8.697 8.300 0.088 0.000 0.483 371 G N 2.212 111.200 108.800 0.313 0.000 2.707 371 G HA2 -0.193 3.873 3.960 0.177 0.000 0.204 371 G HA3 -0.193 3.883 3.960 0.194 0.000 0.204 371 G C -0.251 174.775 174.900 0.210 0.000 1.435 371 G CA 0.658 45.889 45.100 0.218 0.000 0.890 371 G HN -0.151 8.342 8.290 0.339 0.000 0.552 372 D N -0.419 120.106 120.400 0.208 0.000 2.772 372 D HA 0.142 4.861 4.640 0.131 0.000 0.273 372 D C -1.590 174.839 176.300 0.215 0.000 1.233 372 D CA 0.580 54.679 54.000 0.164 0.000 0.984 372 D CB -1.298 39.570 40.800 0.113 0.000 1.000 372 D HN 0.091 8.590 8.370 0.215 0.000 0.514 373 Y N -0.292 120.065 120.300 0.095 0.000 3.147 373 Y HA -0.058 4.513 4.550 0.035 0.000 0.219 373 Y C -1.549 174.380 175.900 0.048 0.000 1.021 373 Y CA 0.775 58.910 58.100 0.059 0.000 1.440 373 Y CB 2.750 41.241 38.460 0.052 0.000 1.472 373 Y HN -0.658 7.749 8.280 0.295 0.050 0.408 374 Q N 0.713 120.698 119.800 0.309 0.000 2.290 374 Q HA 0.013 4.455 4.340 0.170 0.000 0.259 374 Q C 0.134 176.184 176.000 0.084 0.000 0.941 374 Q CA -0.473 55.458 55.803 0.213 0.000 0.912 374 Q CB 1.279 30.198 28.738 0.302 0.000 1.244 374 Q HN -0.401 8.113 8.270 0.407 0.000 0.441 375 D N 6.278 126.689 120.400 0.018 0.000 2.084 375 D HA -0.203 4.408 4.640 -0.047 0.000 0.194 375 D C 0.763 176.950 176.300 -0.189 0.000 0.990 375 D CA 2.178 56.146 54.000 -0.054 0.000 0.826 375 D CB 0.201 40.982 40.800 -0.031 0.000 0.971 375 D HN 0.365 8.757 8.370 0.037 0.000 0.453 376 G N -2.809 105.885 108.800 -0.176 0.000 2.714 376 G HA2 0.080 3.671 3.960 -0.615 0.000 0.197 376 G HA3 0.080 3.960 3.960 -0.134 0.000 0.197 376 G C -1.740 172.837 174.900 -0.539 0.000 1.449 376 G CA -0.535 44.338 45.100 -0.377 0.000 1.065 376 G HN -0.536 7.724 8.290 -0.050 0.000 0.575 377 Y N -3.806 116.577 120.300 0.139 0.000 2.477 377 Y HA 0.285 4.928 4.550 0.155 0.000 0.347 377 Y C -1.345 174.659 175.900 0.173 0.000 0.981 377 Y CA -1.721 56.454 58.100 0.125 0.000 1.033 377 Y CB 2.841 41.324 38.460 0.038 0.000 1.245 377 Y HN -0.332 8.014 8.280 0.110 0.000 0.455 378 Y N 6.097 126.486 120.300 0.148 0.000 2.425 378 Y HA 0.080 4.695 4.550 0.109 0.000 0.347 378 Y C -1.842 174.100 175.900 0.071 0.000 0.976 378 Y CA -1.165 56.984 58.100 0.082 0.000 1.190 378 Y CB 0.177 38.627 38.460 -0.016 0.000 1.136 378 Y HN 0.224 8.702 8.280 0.329 0.000 0.517 379 S N 8.370 123.937 115.700 -0.222 0.000 2.647 379 S HA 0.765 5.260 4.470 -0.255 -0.177 0.300 379 S C -1.641 172.780 174.600 -0.298 0.000 1.129 379 S CA -1.433 56.622 58.200 -0.241 0.000 1.029 379 S CB 2.559 65.706 63.200 -0.088 0.000 1.007 379 S HN 0.170 8.432 8.310 -0.081 0.000 0.484 380 V N 1.093 120.828 119.914 -0.298 0.000 3.206 380 V HA 0.608 4.658 4.120 -0.116 0.000 0.305 380 V C -2.643 173.412 176.094 -0.065 0.000 1.257 380 V CA -2.203 59.989 62.300 -0.182 0.000 1.057 380 V CB 3.888 35.573 31.823 -0.230 0.000 1.075 380 V HN -0.006 8.029 8.190 -0.258 0.000 0.443 381 Q N 2.010 121.798 119.800 -0.019 0.000 2.323 381 Q HA 0.135 4.598 4.340 0.014 -0.114 0.257 381 Q C -1.173 174.847 176.000 0.034 0.000 1.022 381 Q CA -0.448 55.363 55.803 0.013 0.000 0.919 381 Q CB 0.625 29.375 28.738 0.019 0.000 1.220 381 Q HN 0.031 8.292 8.270 -0.015 0.000 0.427 382 T N 6.860 121.445 114.554 0.052 0.000 2.859 382 T HA 0.375 4.759 4.350 0.057 0.000 0.281 382 T C 0.252 174.993 174.700 0.068 0.000 1.005 382 T CA -2.673 59.462 62.100 0.059 0.000 1.025 382 T CB 1.401 70.301 68.868 0.054 0.000 0.977 382 T HN -0.162 8.113 8.240 0.058 0.000 0.458 383 T N 4.838 119.441 114.554 0.082 0.000 3.035 383 T HA 0.084 4.474 4.350 0.067 0.000 0.259 383 T C 0.801 175.557 174.700 0.094 0.000 1.078 383 T CA 0.768 62.918 62.100 0.083 0.000 1.132 383 T CB 0.339 69.259 68.868 0.087 0.000 0.900 383 T HN 0.386 8.683 8.240 0.096 0.000 0.480 384 E N 3.075 123.344 120.200 0.115 0.000 2.795 384 E HA 0.300 4.711 4.350 0.102 0.000 0.226 384 E C -0.612 176.015 176.600 0.045 0.000 1.088 384 E CA -1.329 55.142 56.400 0.118 0.000 0.812 384 E CB 0.050 29.890 29.700 0.233 0.000 1.328 384 E HN -0.763 7.668 8.360 0.118 0.000 0.410 385 G N 2.771 111.620 108.800 0.082 0.000 2.408 385 G HA2 -0.244 3.815 3.960 0.164 0.000 0.215 385 G HA3 -0.244 3.845 3.960 0.215 0.000 0.215 385 G C 0.482 175.467 174.900 0.142 0.000 1.156 385 G CA 1.576 46.772 45.100 0.161 0.000 0.793 385 G HN 0.477 8.821 8.290 0.090 0.000 0.535 386 E N 0.394 120.652 120.200 0.097 0.000 2.072 386 E HA -0.393 4.020 4.350 0.105 0.000 0.191 386 E C 2.127 178.759 176.600 0.053 0.000 0.985 386 E CA 3.432 59.881 56.400 0.083 0.000 0.801 386 E CB -0.727 29.012 29.700 0.064 0.000 0.750 386 E HN 0.119 8.531 8.360 0.087 0.000 0.452 387 Q N -1.243 118.589 119.800 0.054 0.000 2.050 387 Q HA -0.254 4.130 4.340 0.073 0.000 0.202 387 Q C 2.558 178.524 176.000 -0.056 0.000 0.980 387 Q CA 3.727 59.578 55.803 0.080 0.000 0.840 387 Q CB -0.393 28.495 28.738 0.250 0.000 0.898 387 Q HN 0.250 8.564 8.270 0.072 0.000 0.424 388 I N -0.444 119.935 120.570 -0.318 0.000 2.202 388 I HA -0.527 3.115 4.170 -0.880 0.000 0.242 388 I C 1.427 177.322 176.117 -0.370 0.000 1.091 388 I CA 3.587 64.476 61.300 -0.685 0.000 1.368 388 I CB -0.253 37.106 38.000 -1.068 0.000 1.058 388 I HN -0.658 7.401 8.210 -0.252 0.000 0.410 389 A N -1.210 121.558 122.820 -0.087 0.000 1.883 389 A HA -0.435 3.957 4.320 0.120 0.000 0.217 389 A C 1.942 179.537 177.584 0.018 0.000 1.186 389 A CA 3.342 55.458 52.037 0.131 0.000 0.624 389 A CB -1.081 18.143 19.000 0.373 0.000 0.822 389 A HN -0.138 8.000 8.150 -0.019 0.000 0.444 390 Q N -1.006 118.791 119.800 -0.004 0.000 2.084 390 Q HA -0.293 4.053 4.340 0.010 0.000 0.202 390 Q C 2.370 178.277 176.000 -0.156 0.000 0.978 390 Q CA 2.970 58.752 55.803 -0.035 0.000 0.844 390 Q CB 0.077 28.806 28.738 -0.016 0.000 0.898 390 Q HN -0.416 7.859 8.270 0.008 0.000 0.426 391 L N -0.313 120.779 121.223 -0.218 0.000 2.046 391 L HA -0.348 3.706 4.340 -0.476 0.000 0.208 391 L C 1.819 178.308 176.870 -0.635 0.000 1.077 391 L CA 3.151 57.738 54.840 -0.421 0.000 0.747 391 L CB -0.032 41.884 42.059 -0.239 0.000 0.896 391 L HN -0.490 7.642 8.230 -0.162 0.000 0.432 392 I N -1.630 118.708 120.570 -0.386 0.000 2.179 392 I HA -0.637 3.458 4.170 -0.125 0.000 0.242 392 I C 1.834 177.768 176.117 -0.305 0.000 1.088 392 I CA 4.526 65.625 61.300 -0.334 0.000 1.357 392 I CB -0.384 37.294 38.000 -0.537 0.000 1.051 392 I HN -0.309 7.702 8.210 -0.331 0.000 0.409 393 A N -1.223 121.455 122.820 -0.236 0.000 1.908 393 A HA -0.313 3.997 4.320 -0.016 0.000 0.218 393 A C 2.178 179.723 177.584 -0.066 0.000 1.181 393 A CA 3.332 55.336 52.037 -0.054 0.000 0.627 393 A CB -0.974 18.082 19.000 0.094 0.000 0.818 393 A HN -0.200 7.821 8.150 -0.216 0.000 0.445 394 G N -2.193 106.506 108.800 -0.169 0.000 2.418 394 G HA2 -0.290 3.631 3.960 -0.066 0.000 0.217 394 G HA3 -0.290 3.528 3.960 -0.237 0.000 0.217 394 G C 1.190 176.051 174.900 -0.066 0.000 1.158 394 G CA 1.997 47.005 45.100 -0.152 0.000 0.771 394 G HN -0.259 7.888 8.290 -0.237 0.000 0.545 395 Y N 1.439 121.715 120.300 -0.040 0.000 2.181 395 Y HA -0.286 4.247 4.550 -0.028 0.000 0.288 395 Y C 2.455 178.336 175.900 -0.031 0.000 1.146 395 Y CA 1.593 59.669 58.100 -0.041 0.000 1.164 395 Y CB -0.600 37.821 38.460 -0.066 0.000 0.982 395 Y HN -0.703 7.340 8.280 -0.396 0.000 0.515 396 I N -1.247 119.391 120.570 0.113 0.000 2.286 396 I HA -0.603 3.612 4.170 0.074 0.000 0.248 396 I C 1.669 177.829 176.117 0.071 0.000 1.115 396 I CA 4.406 65.751 61.300 0.075 0.000 1.392 396 I CB -0.379 37.656 38.000 0.059 0.000 1.065 396 I HN -0.639 7.612 8.210 0.068 0.000 0.418 397 D N 0.284 120.722 120.400 0.063 0.000 2.117 397 D HA -0.265 4.408 4.640 0.055 0.000 0.197 397 D C 2.209 178.540 176.300 0.052 0.000 0.987 397 D CA 3.819 57.850 54.000 0.053 0.000 0.829 397 D CB 0.171 40.995 40.800 0.040 0.000 0.961 397 D HN -0.595 7.807 8.370 0.053 0.000 0.460 398 I N -0.565 120.043 120.570 0.063 0.000 2.226 398 I HA -0.540 3.659 4.170 0.048 0.000 0.245 398 I C 1.971 178.117 176.117 0.050 0.000 1.100 398 I CA 4.131 65.467 61.300 0.061 0.000 1.374 398 I CB 0.036 38.088 38.000 0.086 0.000 1.057 398 I HN -0.547 7.709 8.210 0.076 0.000 0.413 399 I N -0.875 119.727 120.570 0.054 0.000 2.226 399 I HA -0.548 3.640 4.170 0.030 0.000 0.245 399 I C 1.701 177.839 176.117 0.036 0.000 1.100 399 I CA 4.418 65.741 61.300 0.039 0.000 1.374 399 I CB -0.299 37.724 38.000 0.037 0.000 1.057 399 I HN -0.697 7.555 8.210 0.069 0.000 0.413 400 L N -0.648 120.600 121.223 0.041 0.000 2.046 400 L HA -0.384 3.978 4.340 0.036 0.000 0.208 400 L C 1.854 178.743 176.870 0.031 0.000 1.077 400 L CA 2.884 57.747 54.840 0.038 0.000 0.747 400 L CB -0.300 41.785 42.059 0.044 0.000 0.896 400 L HN -0.370 7.889 8.230 0.048 0.000 0.432 401 K N -3.086 117.333 120.400 0.031 0.000 2.097 401 K HA -0.261 4.074 4.320 0.024 0.000 0.205 401 K C 2.400 179.013 176.600 0.022 0.000 1.050 401 K CA 2.580 58.883 56.287 0.026 0.000 0.938 401 K CB 0.073 32.589 32.500 0.026 0.000 0.718 401 K HN -0.398 7.873 8.250 0.035 0.000 0.442 402 K N -2.373 118.041 120.400 0.023 0.000 2.044 402 K HA -0.125 4.205 4.320 0.017 0.000 0.204 402 K C 1.538 178.149 176.600 0.017 0.000 1.049 402 K CA 2.147 58.446 56.287 0.019 0.000 0.945 402 K CB 0.882 33.393 32.500 0.018 0.000 0.724 402 K HN -0.557 7.709 8.250 0.027 0.000 0.440 403 K N -0.173 120.238 120.400 0.019 0.000 2.423 403 K HA 0.177 4.507 4.320 0.016 0.000 0.234 403 K C -1.630 174.983 176.600 0.021 0.000 1.051 403 K CA -0.965 55.333 56.287 0.018 0.000 1.021 403 K CB 0.118 32.628 32.500 0.017 0.000 1.474 403 K HN 0.087 8.238 8.250 0.022 0.112 0.474 404 K N 3.360 123.772 120.400 0.020 0.000 2.156 404 K HA 0.122 4.456 4.320 0.024 0.000 0.271 404 K C -0.995 175.617 176.600 0.019 0.000 0.995 404 K CA -0.230 56.070 56.287 0.021 0.000 0.890 404 K CB 1.064 33.575 32.500 0.020 0.000 1.073 404 K HN 0.130 8.390 8.250 0.018 0.000 0.454 405 S N 0.000 115.712 115.700 0.021 0.000 2.498 405 S HA 0.000 4.480 4.470 0.017 0.000 0.327 405 S CA 0.000 58.212 58.200 0.019 0.000 1.107 405 S CB 0.000 63.213 63.200 0.021 0.000 0.593 405 S HN 0.000 8.324 8.310 0.023 0.000 0.517