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 2h7d_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 4.415 4.420 -0.008 0.000 0.216 305 P C 0.000 177.295 177.300 -0.008 0.000 1.155 305 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 305 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 306 L N 1.606 122.828 121.223 -0.002 0.000 2.264 306 L HA 0.339 4.684 4.340 0.007 0.000 0.289 306 L C 0.745 177.616 176.870 0.001 0.000 1.044 306 L CA -0.198 54.646 54.840 0.006 0.000 0.807 306 L CB 0.642 42.709 42.059 0.015 0.000 1.192 306 L HN 0.013 8.242 8.230 -0.002 0.000 0.425 307 G N 1.697 110.494 108.800 -0.004 0.000 2.476 307 G HA2 0.207 4.159 3.960 -0.013 0.000 0.286 307 G HA3 0.207 4.151 3.960 -0.027 0.000 0.286 307 G C -0.978 173.920 174.900 -0.002 0.000 1.177 307 G CA -0.754 44.338 45.100 -0.013 0.000 0.870 307 G HN 0.164 8.451 8.290 -0.004 0.000 0.528 308 S N -0.831 114.866 115.700 -0.005 0.000 2.508 308 S HA 0.043 4.522 4.470 0.015 0.000 0.284 308 S C 0.535 175.133 174.600 -0.003 0.000 1.192 308 S CA -0.382 57.821 58.200 0.003 0.000 1.070 308 S CB 0.791 63.993 63.200 0.004 0.000 1.004 308 S HN -0.108 8.196 8.310 -0.011 0.000 0.493 309 G N 3.935 112.740 108.800 0.007 0.000 2.851 309 G HA2 -0.093 3.874 3.960 0.012 0.000 0.272 309 G HA3 -0.093 3.867 3.960 0.001 0.000 0.272 309 G C -1.186 173.699 174.900 -0.026 0.000 1.100 309 G CA -0.464 44.637 45.100 0.001 0.000 1.197 309 G HN 0.268 8.571 8.290 0.021 0.000 0.561 310 V N -0.349 119.546 119.914 -0.033 0.000 2.555 310 V HA 0.055 4.070 4.120 -0.174 0.000 0.302 310 V C -0.857 175.109 176.094 -0.213 0.000 1.038 310 V CA -1.237 60.965 62.300 -0.164 0.000 0.887 310 V CB 1.587 33.271 31.823 -0.232 0.000 0.991 310 V HN -0.531 7.671 8.190 0.021 0.000 0.434 311 S N 6.746 122.268 115.700 -0.296 0.000 2.429 311 S HA 0.299 4.644 4.470 -0.209 0.000 0.302 311 S C -1.532 172.777 174.600 -0.484 0.000 1.115 311 S CA -0.535 57.492 58.200 -0.289 0.000 1.095 311 S CB 0.957 64.074 63.200 -0.137 0.000 0.987 311 S HN 0.096 8.247 8.310 -0.265 0.000 0.474 312 F N 4.421 124.198 119.950 -0.288 0.000 2.443 312 F HA 0.579 5.262 4.527 -0.047 -0.184 0.335 312 F C 0.126 175.678 175.800 -0.413 0.000 1.104 312 F CA -0.970 56.910 58.000 -0.201 0.000 1.013 312 F CB 2.582 41.520 39.000 -0.104 0.000 1.136 312 F HN 0.382 8.625 8.300 -0.095 0.000 0.470 313 F N 2.372 122.423 119.950 0.168 0.000 2.532 313 F HA 0.299 4.874 4.527 0.080 0.000 0.321 313 F C -1.081 174.776 175.800 0.095 0.000 1.089 313 F CA -1.244 56.807 58.000 0.087 0.000 0.926 313 F CB 3.975 42.980 39.000 0.010 0.000 1.168 313 F HN 0.369 8.882 8.300 0.355 0.000 0.459 314 L N 4.355 125.729 121.223 0.252 0.000 2.278 314 L HA 0.182 4.612 4.340 0.149 0.000 0.287 314 L C -1.511 175.445 176.870 0.144 0.000 1.072 314 L CA -0.156 54.780 54.840 0.160 0.000 0.819 314 L CB 0.401 42.524 42.059 0.107 0.000 1.176 314 L HN 0.422 8.811 8.230 0.264 0.000 0.435 315 V N 0.264 120.254 119.914 0.127 0.000 2.962 315 V HA 0.869 5.202 4.120 0.077 -0.167 0.313 315 V C -1.776 174.362 176.094 0.074 0.000 1.099 315 V CA -3.333 59.022 62.300 0.092 0.000 0.971 315 V CB 3.631 35.509 31.823 0.093 0.000 1.028 315 V HN 0.084 8.355 8.190 0.136 0.000 0.430 316 K N 1.304 121.732 120.400 0.046 0.000 2.207 316 K HA 0.642 5.138 4.320 0.047 -0.148 0.255 316 K C -1.472 175.134 176.600 0.011 0.000 0.941 316 K CA -1.411 54.897 56.287 0.035 0.000 0.825 316 K CB 3.378 35.895 32.500 0.029 0.000 1.119 316 K HN 0.018 8.291 8.250 0.038 0.000 0.430 317 E N 3.632 123.842 120.200 0.018 0.000 2.288 317 E HA 0.446 4.773 4.350 -0.037 0.000 0.268 317 E C -1.870 174.739 176.600 0.016 0.000 0.885 317 E CA -2.039 54.360 56.400 -0.002 0.000 0.767 317 E CB 4.781 34.490 29.700 0.015 0.000 1.220 317 E HN -0.109 8.272 8.360 0.035 0.000 0.427 318 K N 4.109 124.515 120.400 0.010 0.000 2.205 318 K HA 0.375 4.882 4.320 0.022 -0.174 0.279 318 K C -0.403 176.218 176.600 0.036 0.000 1.027 318 K CA -0.575 55.724 56.287 0.021 0.000 0.932 318 K CB 0.927 33.436 32.500 0.015 0.000 1.032 318 K HN 0.328 8.574 8.250 -0.007 0.000 0.466 319 M N 4.905 124.527 119.600 0.037 0.000 2.291 319 M HA 0.131 4.643 4.480 0.054 0.000 0.324 319 M C -0.480 175.845 176.300 0.041 0.000 1.148 319 M CA 0.074 55.401 55.300 0.044 0.000 1.104 319 M CB 1.970 34.594 32.600 0.040 0.000 1.483 319 M HN -0.299 8.010 8.290 0.032 0.000 0.467 320 K N 2.646 123.073 120.400 0.046 0.000 2.326 320 K HA -0.018 4.328 4.320 0.043 0.000 0.275 320 K C 1.357 177.978 176.600 0.034 0.000 1.018 320 K CA 0.763 57.075 56.287 0.043 0.000 0.962 320 K CB 0.086 32.615 32.500 0.047 0.000 0.953 320 K HN 0.250 8.530 8.250 0.051 0.000 0.475 321 G N 4.162 112.980 108.800 0.030 0.000 3.400 321 G HA2 -0.337 3.638 3.960 0.024 0.000 0.209 321 G HA3 -0.337 3.638 3.960 0.024 0.000 0.209 321 G C -0.500 174.413 174.900 0.022 0.000 1.411 321 G CA -0.138 44.977 45.100 0.025 0.000 0.917 321 G HN 0.447 8.756 8.290 0.032 0.000 0.570 322 K N 3.485 123.898 120.400 0.022 0.000 2.095 322 K HA 0.190 4.520 4.320 0.017 0.000 0.252 322 K C -0.906 175.706 176.600 0.019 0.000 0.977 322 K CA -0.731 55.568 56.287 0.019 0.000 0.900 322 K CB 0.893 33.404 32.500 0.018 0.000 1.060 322 K HN -0.148 8.064 8.250 0.024 0.053 0.449 323 N N 0.676 119.385 118.700 0.016 0.000 3.234 323 N HA 0.044 4.793 4.740 0.016 0.000 0.272 323 N C -0.723 174.795 175.510 0.013 0.000 1.254 323 N CA -0.269 52.789 53.050 0.014 0.000 1.087 323 N CB -0.533 37.961 38.487 0.011 0.000 1.356 323 N HN 0.238 8.626 8.380 0.014 0.000 0.511 324 K N 2.276 122.685 120.400 0.015 0.000 2.502 324 K HA 0.198 4.525 4.320 0.013 0.000 0.257 324 K C -2.031 174.579 176.600 0.017 0.000 0.938 324 K CA -0.486 55.810 56.287 0.015 0.000 0.819 324 K CB 2.554 35.063 32.500 0.016 0.000 1.333 324 K HN -0.248 8.013 8.250 0.018 0.000 0.434 325 L N 1.942 123.175 121.223 0.016 0.000 2.343 325 L HA 0.219 4.706 4.340 0.019 -0.135 0.275 325 L C 0.017 176.901 176.870 0.023 0.000 1.056 325 L CA -0.942 53.909 54.840 0.018 0.000 0.804 325 L CB 1.019 43.088 42.059 0.015 0.000 1.203 325 L HN 0.093 8.332 8.230 0.015 0.000 0.440 326 V N -2.342 117.588 119.914 0.028 0.000 2.876 326 V HA 0.675 4.812 4.120 0.028 0.000 0.312 326 V C -2.516 173.601 176.094 0.038 0.000 1.085 326 V CA -4.280 58.039 62.300 0.032 0.000 0.945 326 V CB 1.939 33.782 31.823 0.034 0.000 1.017 326 V HN 0.186 8.394 8.190 0.029 0.000 0.428 327 P HA 0.065 4.513 4.420 0.047 0.000 0.268 327 P C -1.236 176.097 177.300 0.056 0.000 1.204 327 P CA 0.265 63.391 63.100 0.044 0.000 0.768 327 P CB 0.321 32.042 31.700 0.035 0.000 0.842 328 R N 1.348 121.892 120.500 0.073 0.000 2.668 328 R HA 0.310 4.701 4.340 0.085 0.000 0.272 328 R C -1.833 174.538 176.300 0.119 0.000 1.019 328 R CA -1.228 54.930 56.100 0.097 0.000 0.894 328 R CB 3.989 34.360 30.300 0.119 0.000 1.228 328 R HN 0.090 8.404 8.270 0.074 0.000 0.460 329 L N 2.303 123.603 121.223 0.130 0.000 2.309 329 L HA 0.313 4.755 4.340 0.170 0.000 0.282 329 L C -1.886 175.132 176.870 0.246 0.000 1.036 329 L CA -0.600 54.340 54.840 0.168 0.000 0.806 329 L CB 2.112 44.233 42.059 0.103 0.000 1.220 329 L HN -0.117 8.183 8.230 0.117 0.000 0.429 330 L N 4.071 125.478 121.223 0.307 0.000 2.372 330 L HA 0.489 4.995 4.340 0.276 0.000 0.274 330 L C -1.903 175.133 176.870 0.276 0.000 0.988 330 L CA -0.966 54.050 54.840 0.293 0.000 0.833 330 L CB 3.966 46.180 42.059 0.259 0.000 1.236 330 L HN -0.152 8.268 8.230 0.317 0.000 0.410 331 G N 5.960 114.852 108.800 0.153 0.000 2.335 331 G HA2 0.663 4.329 3.960 -0.701 0.000 0.314 331 G HA3 0.663 4.412 3.960 -0.352 0.000 0.314 331 G C -2.166 172.622 174.900 -0.187 0.000 1.129 331 G CA -1.245 43.681 45.100 -0.291 0.000 0.912 331 G HN 0.307 8.716 8.290 0.197 0.000 0.443 332 I N 6.207 126.658 120.570 -0.198 0.000 2.404 332 I HA 0.294 4.430 4.170 -0.056 0.000 0.293 332 I C -1.102 174.943 176.117 -0.121 0.000 0.992 332 I CA -0.902 60.357 61.300 -0.068 0.000 1.149 332 I CB 1.736 39.779 38.000 0.071 0.000 1.315 332 I HN 0.327 8.363 8.210 -0.289 0.000 0.446 333 T N 2.934 117.388 114.554 -0.168 0.000 2.858 333 T HA 0.464 4.661 4.350 -0.254 0.000 0.285 333 T C 0.059 174.378 174.700 -0.636 0.000 1.052 333 T CA -2.298 59.625 62.100 -0.295 0.000 1.009 333 T CB 2.801 71.531 68.868 -0.231 0.000 1.241 333 T HN -0.091 8.064 8.240 -0.141 0.000 0.542 334 K N -2.513 117.375 120.400 -0.853 0.000 2.439 334 K HA -0.171 2.737 4.320 -2.353 0.000 0.197 334 K C -0.169 176.125 176.600 -0.510 0.000 1.041 334 K CA 1.543 57.127 56.287 -1.171 0.000 0.970 334 K CB -0.441 31.616 32.500 -0.739 0.000 0.773 334 K HN 0.516 8.427 8.250 -0.565 0.000 0.479 335 E N -2.106 117.903 120.200 -0.318 0.000 2.306 335 E HA 0.180 4.443 4.350 -0.145 0.000 0.201 335 E C -0.474 176.052 176.600 -0.124 0.000 0.874 335 E CA 0.398 56.695 56.400 -0.172 0.000 0.972 335 E CB 2.241 31.865 29.700 -0.127 0.000 0.957 335 E HN -0.489 7.623 8.360 -0.322 0.054 0.492 336 S N -2.995 112.629 115.700 -0.126 0.000 2.596 336 S HA 0.272 4.717 4.470 -0.042 0.000 0.270 336 S C -2.263 172.308 174.600 -0.048 0.000 1.155 336 S CA -0.476 57.683 58.200 -0.068 0.000 0.827 336 S CB 3.357 66.518 63.200 -0.066 0.000 1.130 336 S HN -0.602 7.612 8.310 -0.161 0.000 0.467 337 V N 0.956 120.888 119.914 0.030 0.000 2.547 337 V HA 0.291 4.425 4.120 0.024 0.000 0.299 337 V C -1.287 174.878 176.094 0.118 0.000 1.040 337 V CA -0.948 61.402 62.300 0.083 0.000 0.913 337 V CB 1.215 33.129 31.823 0.151 0.000 0.992 337 V HN 0.468 8.697 8.190 0.065 0.000 0.449 338 M N 2.090 121.743 119.600 0.088 0.000 2.520 338 M HA 0.675 5.156 4.480 0.001 0.000 0.283 338 M C -2.547 173.828 176.300 0.126 0.000 1.237 338 M CA -0.935 54.395 55.300 0.051 0.000 0.885 338 M CB 4.841 37.431 32.600 -0.016 0.000 1.727 338 M HN 0.492 8.823 8.290 0.068 0.000 0.468 339 R N 1.390 121.958 120.500 0.114 0.000 2.338 339 R HA 0.446 4.924 4.340 0.230 0.000 0.317 339 R C -2.069 174.311 176.300 0.133 0.000 0.968 339 R CA -1.093 55.117 56.100 0.184 0.000 0.849 339 R CB 2.634 33.087 30.300 0.254 0.000 1.128 339 R HN -0.114 8.162 8.270 0.009 0.000 0.448 340 V N 6.154 126.167 119.914 0.165 0.000 2.513 340 V HA 0.369 4.716 4.120 0.091 -0.173 0.299 340 V C -1.977 174.176 176.094 0.099 0.000 1.035 340 V CA -1.668 60.706 62.300 0.124 0.000 0.889 340 V CB 2.868 34.782 31.823 0.152 0.000 0.988 340 V HN 0.351 8.665 8.190 0.207 0.000 0.440 341 D N 4.838 125.277 120.400 0.064 0.000 2.308 341 D HA 0.042 4.722 4.640 0.068 0.000 0.251 341 D C 0.481 176.799 176.300 0.030 0.000 1.127 341 D CA -0.098 53.933 54.000 0.052 0.000 0.876 341 D CB 2.245 43.068 40.800 0.039 0.000 1.176 341 D HN -0.087 8.314 8.370 0.052 0.000 0.446 342 E N 6.048 126.265 120.200 0.030 0.000 2.150 342 E HA -0.258 4.088 4.350 -0.006 0.000 0.193 342 E C 0.680 177.280 176.600 0.000 0.000 0.985 342 E CA 2.577 58.983 56.400 0.009 0.000 0.814 342 E CB 0.275 29.986 29.700 0.017 0.000 0.752 342 E HN 0.545 8.932 8.360 0.044 0.000 0.466 343 K N -2.397 118.008 120.400 0.008 0.000 2.044 343 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 343 K C 2.017 178.616 176.600 -0.001 0.000 1.045 343 K CA 1.964 58.254 56.287 0.004 0.000 0.951 343 K CB 0.610 33.116 32.500 0.009 0.000 0.738 343 K HN -0.459 7.986 8.250 0.017 -0.185 0.443 344 T N -5.216 109.340 114.554 0.003 0.000 3.067 344 T HA -0.077 4.272 4.350 -0.002 0.000 0.257 344 T C 0.392 175.089 174.700 -0.005 0.000 1.105 344 T CA 0.386 62.486 62.100 0.000 0.000 1.104 344 T CB 0.990 69.861 68.868 0.004 0.000 0.925 344 T HN -0.650 7.825 8.240 0.010 -0.229 0.498 345 K N -1.832 118.565 120.400 -0.006 0.000 3.125 345 K HA -0.360 4.070 4.320 -0.020 -0.122 0.268 345 K C -1.548 175.049 176.600 -0.004 0.000 1.078 345 K CA 1.190 57.467 56.287 -0.016 0.000 0.775 345 K CB -2.593 29.887 32.500 -0.033 0.000 1.253 345 K HN -0.149 8.100 8.250 -0.001 0.000 0.486 346 E N -3.130 117.075 120.200 0.008 0.000 2.392 346 E HA 0.201 4.557 4.350 0.011 0.000 0.269 346 E C -1.924 174.688 176.600 0.020 0.000 0.924 346 E CA -1.933 54.473 56.400 0.011 0.000 0.784 346 E CB 3.897 33.599 29.700 0.002 0.000 1.292 346 E HN -0.583 7.785 8.360 0.012 0.000 0.447 347 V N 2.195 122.116 119.914 0.011 0.000 2.498 347 V HA 0.181 4.504 4.120 0.022 -0.190 0.279 347 V C 0.153 176.232 176.094 -0.025 0.000 1.048 347 V CA 0.993 63.293 62.300 0.000 0.000 0.967 347 V CB 0.525 32.339 31.823 -0.015 0.000 0.988 347 V HN 0.326 8.520 8.190 0.005 0.000 0.473 348 I N 6.957 127.508 120.570 -0.032 0.000 2.681 348 I HA 0.001 4.148 4.170 -0.039 0.000 0.247 348 I C -0.162 175.881 176.117 -0.123 0.000 1.091 348 I CA 1.312 62.583 61.300 -0.048 0.000 1.442 348 I CB 0.928 38.925 38.000 -0.004 0.000 1.219 348 I HN 0.370 8.571 8.210 -0.016 0.000 0.451 349 Q N -1.357 118.315 119.800 -0.212 0.000 2.379 349 Q HA 0.230 4.352 4.340 -0.363 0.000 0.278 349 Q C -2.408 173.175 176.000 -0.694 0.000 1.068 349 Q CA -0.477 55.059 55.803 -0.446 0.000 0.816 349 Q CB 2.776 31.207 28.738 -0.511 0.000 1.387 349 Q HN -0.257 7.915 8.270 -0.163 0.000 0.413 350 E N 0.900 120.608 120.200 -0.819 0.000 2.393 350 E HA 0.488 4.514 4.350 -0.660 -0.072 0.273 350 E C -2.279 173.790 176.600 -0.885 0.000 0.918 350 E CA -1.523 54.452 56.400 -0.709 0.000 0.773 350 E CB 3.038 32.557 29.700 -0.301 0.000 1.275 350 E HN 0.143 8.081 8.360 -0.703 0.000 0.451 351 W N -1.792 119.367 121.300 -0.235 0.000 2.864 351 W HA 0.375 4.691 4.660 -0.573 0.000 0.343 351 W C -0.861 175.503 176.519 -0.258 0.000 1.109 351 W CA -1.481 55.632 57.345 -0.387 0.000 1.192 351 W CB 3.389 32.577 29.460 -0.452 0.000 1.426 351 W HN 0.657 8.856 8.180 0.032 0.000 0.529 352 S N -0.343 115.297 115.700 -0.099 0.000 2.601 352 S HA 0.075 4.516 4.470 -0.048 0.000 0.271 352 S C 0.298 174.915 174.600 0.028 0.000 1.305 352 S CA 0.151 58.318 58.200 -0.055 0.000 1.022 352 S CB 1.175 64.318 63.200 -0.096 0.000 0.940 352 S HN 0.196 8.332 8.310 -0.291 0.000 0.525 353 L N 2.015 123.246 121.223 0.014 0.000 2.093 353 L HA -0.134 4.232 4.340 0.043 0.000 0.208 353 L C 1.732 178.635 176.870 0.055 0.000 1.085 353 L CA 2.807 57.664 54.840 0.029 0.000 0.755 353 L CB 0.344 42.400 42.059 -0.006 0.000 0.904 353 L HN -0.039 8.182 8.230 -0.015 0.000 0.435 354 T N -5.237 109.344 114.554 0.045 0.000 3.085 354 T HA -0.181 4.215 4.350 0.078 0.000 0.263 354 T C 0.481 175.230 174.700 0.080 0.000 1.127 354 T CA 1.635 63.773 62.100 0.062 0.000 1.103 354 T CB -0.408 68.486 68.868 0.044 0.000 0.921 354 T HN 0.461 8.714 8.240 0.022 0.000 0.510 355 N N 0.502 119.249 118.700 0.079 0.000 2.463 355 N HA -0.048 4.755 4.740 0.104 0.000 0.181 355 N C -0.385 175.240 175.510 0.192 0.000 1.078 355 N CA 0.650 53.765 53.050 0.109 0.000 0.902 355 N CB 0.511 39.009 38.487 0.018 0.000 0.970 355 N HN -0.734 7.635 8.380 0.058 0.046 0.451 356 I N -0.364 120.321 120.570 0.192 0.000 2.556 356 I HA -0.295 3.969 4.170 0.156 0.000 0.284 356 I C -0.287 175.935 176.117 0.175 0.000 1.114 356 I CA 1.480 62.883 61.300 0.171 0.000 1.418 356 I CB 0.064 38.143 38.000 0.132 0.000 1.394 356 I HN -0.930 7.333 8.210 0.160 0.043 0.552 357 K N 8.107 128.582 120.400 0.125 0.000 2.172 357 K HA 0.033 4.409 4.320 0.094 0.000 0.203 357 K C 0.030 176.655 176.600 0.040 0.000 1.040 357 K CA 0.598 56.936 56.287 0.086 0.000 0.974 357 K CB 1.815 34.350 32.500 0.058 0.000 0.857 357 K HN -0.027 8.265 8.250 0.070 0.000 0.464 358 R N -3.919 116.595 120.500 0.024 0.000 2.710 358 R HA 0.276 4.407 4.340 -0.349 0.000 0.270 358 R C -2.719 173.592 176.300 0.018 0.000 1.021 358 R CA -0.892 55.128 56.100 -0.133 0.000 0.889 358 R CB 2.326 32.507 30.300 -0.199 0.000 1.243 358 R HN -0.634 7.653 8.270 0.029 0.000 0.464 359 W N -3.329 117.872 121.300 -0.165 0.000 3.167 359 W HA 0.401 4.949 4.660 -0.296 -0.066 0.324 359 W C -2.213 174.099 176.519 -0.344 0.000 1.230 359 W CA -0.961 56.219 57.345 -0.276 0.000 1.184 359 W CB 2.187 31.511 29.460 -0.227 0.000 1.414 359 W HN -0.053 7.669 8.180 -0.763 0.000 0.551 360 A N 1.817 124.458 122.820 -0.298 0.000 2.330 360 A HA 0.471 4.628 4.320 -0.272 0.000 0.313 360 A C -2.218 175.089 177.584 -0.461 0.000 1.124 360 A CA -0.959 50.887 52.037 -0.319 0.000 0.774 360 A CB 2.634 21.486 19.000 -0.246 0.000 1.198 360 A HN 0.291 8.229 8.150 -0.354 0.000 0.465 361 A N 3.089 125.754 122.820 -0.260 0.000 2.273 361 A HA 0.286 4.434 4.320 -0.285 0.000 0.315 361 A C -0.909 176.637 177.584 -0.063 0.000 1.256 361 A CA -0.837 51.107 52.037 -0.155 0.000 0.851 361 A CB 0.525 19.564 19.000 0.064 0.000 1.172 361 A HN 0.379 8.428 8.150 -0.167 0.000 0.508 362 S N 3.104 118.781 115.700 -0.039 0.000 2.664 362 S HA 0.519 4.972 4.470 -0.027 0.000 0.304 362 S C -0.834 173.776 174.600 0.017 0.000 1.099 362 S CA -3.925 54.264 58.200 -0.020 0.000 1.003 362 S CB 0.788 63.966 63.200 -0.036 0.000 1.092 362 S HN -0.364 7.926 8.310 -0.034 0.000 0.525 363 P HA -0.170 4.264 4.420 0.024 0.000 0.218 363 P C 0.426 177.742 177.300 0.026 0.000 1.148 363 P CA 2.033 65.144 63.100 0.018 0.000 0.822 363 P CB 0.297 32.003 31.700 0.009 0.000 0.784 364 K N -5.404 115.010 120.400 0.022 0.000 2.450 364 K HA 0.190 4.627 4.320 0.031 -0.098 0.206 364 K C -0.574 176.046 176.600 0.034 0.000 1.148 364 K CA -0.212 56.091 56.287 0.026 0.000 1.014 364 K CB 1.688 34.198 32.500 0.016 0.000 0.966 364 K HN -0.231 8.008 8.250 0.013 0.019 0.566 365 S N -1.097 114.624 115.700 0.035 0.000 2.547 365 S HA 0.205 4.810 4.470 0.059 -0.099 0.281 365 S C -2.154 172.490 174.600 0.074 0.000 1.118 365 S CA -1.143 57.084 58.200 0.044 0.000 0.947 365 S CB 1.453 64.656 63.200 0.004 0.000 1.053 365 S HN -0.714 7.610 8.310 0.023 0.000 0.482 366 F N 7.319 127.241 119.950 -0.046 0.000 2.422 366 F HA 0.461 5.089 4.527 -0.018 -0.112 0.333 366 F C -1.716 174.061 175.800 -0.038 0.000 1.095 366 F CA -1.229 56.749 58.000 -0.037 0.000 1.038 366 F CB 3.664 42.631 39.000 -0.054 0.000 1.156 366 F HN 0.421 8.838 8.300 0.195 0.000 0.483 367 T N 7.421 121.738 114.554 -0.394 0.000 2.863 367 T HA 0.495 4.825 4.350 -0.034 0.000 0.285 367 T C -1.628 172.963 174.700 -0.182 0.000 1.009 367 T CA -0.709 61.278 62.100 -0.188 0.000 0.989 367 T CB 2.540 71.293 68.868 -0.191 0.000 1.004 367 T HN 0.592 8.269 8.240 -0.940 0.000 0.455 368 L N 3.305 124.526 121.223 -0.003 0.000 2.381 368 L HA 0.303 4.611 4.340 -0.054 0.000 0.268 368 L C -2.837 173.904 176.870 -0.215 0.000 0.997 368 L CA -0.679 54.100 54.840 -0.102 0.000 0.818 368 L CB 4.038 46.008 42.059 -0.148 0.000 1.310 368 L HN 0.181 8.442 8.230 0.051 0.000 0.416 369 D N 1.938 122.147 120.400 -0.319 0.000 2.620 369 D HA 0.300 4.907 4.640 -0.055 0.000 0.252 369 D C -2.046 174.058 176.300 -0.327 0.000 1.207 369 D CA -1.198 52.689 54.000 -0.188 0.000 0.884 369 D CB 3.587 44.382 40.800 -0.009 0.000 1.262 369 D HN -0.270 7.926 8.370 -0.291 0.000 0.552 370 F N 2.618 122.588 119.950 0.033 0.000 2.432 370 F HA 0.223 4.768 4.527 0.031 0.000 0.329 370 F C 0.468 176.303 175.800 0.059 0.000 1.076 370 F CA -0.481 57.535 58.000 0.027 0.000 1.018 370 F CB 1.640 40.644 39.000 0.005 0.000 1.201 370 F HN 0.246 8.566 8.300 0.033 0.000 0.489 371 G N 1.020 109.985 108.800 0.275 0.000 2.586 371 G HA2 -0.077 3.966 3.960 0.139 0.000 0.199 371 G HA3 -0.077 3.980 3.960 0.162 0.000 0.199 371 G C -0.316 174.692 174.900 0.180 0.000 1.614 371 G CA -0.174 45.035 45.100 0.182 0.000 0.921 371 G HN -0.026 8.453 8.290 0.315 0.000 0.428 372 D N 0.207 120.715 120.400 0.179 0.000 2.638 372 D HA 0.133 4.841 4.640 0.115 0.000 0.245 372 D C -1.462 174.967 176.300 0.216 0.000 1.176 372 D CA 0.660 54.749 54.000 0.149 0.000 0.996 372 D CB -1.141 39.722 40.800 0.105 0.000 1.012 372 D HN 0.065 8.543 8.370 0.180 0.000 0.515 373 Y N 0.022 120.362 120.300 0.066 0.000 3.213 373 Y HA -0.029 4.534 4.550 0.021 0.000 0.208 373 Y C -1.402 174.511 175.900 0.022 0.000 1.044 373 Y CA 0.713 58.836 58.100 0.037 0.000 1.520 373 Y CB 2.741 41.226 38.460 0.042 0.000 1.447 373 Y HN -0.544 7.836 8.280 0.241 0.045 0.393 374 Q N 1.024 120.965 119.800 0.236 0.000 2.235 374 Q HA 0.109 4.520 4.340 0.118 0.000 0.256 374 Q C -0.173 175.866 176.000 0.066 0.000 0.951 374 Q CA -0.332 55.563 55.803 0.153 0.000 0.890 374 Q CB 1.580 30.431 28.738 0.190 0.000 1.279 374 Q HN -0.134 8.323 8.270 0.312 0.000 0.444 375 D N 2.973 123.384 120.400 0.018 0.000 2.269 375 D HA -0.049 4.563 4.640 -0.047 0.000 0.220 375 D C 1.127 177.342 176.300 -0.140 0.000 0.962 375 D CA 0.578 54.553 54.000 -0.042 0.000 0.884 375 D CB 0.309 41.097 40.800 -0.018 0.000 1.023 375 D HN 0.185 8.581 8.370 0.043 0.000 0.484 376 G N -1.666 107.083 108.800 -0.086 0.000 2.546 376 G HA2 -0.069 3.767 3.960 -0.207 0.000 0.239 376 G HA3 -0.069 3.906 3.960 0.024 0.000 0.239 376 G C -1.896 172.814 174.900 -0.317 0.000 1.476 376 G CA -0.185 44.831 45.100 -0.141 0.000 1.064 376 G HN -0.341 7.953 8.290 0.007 0.000 0.561 377 Y N -1.890 118.507 120.300 0.163 0.000 2.477 377 Y HA 0.190 4.851 4.550 0.184 0.000 0.347 377 Y C -1.463 174.562 175.900 0.208 0.000 0.981 377 Y CA -0.968 57.227 58.100 0.159 0.000 1.033 377 Y CB 2.868 41.376 38.460 0.080 0.000 1.245 377 Y HN -0.475 7.945 8.280 0.232 0.000 0.455 378 Y N 5.317 125.743 120.300 0.211 0.000 2.353 378 Y HA 0.187 4.829 4.550 0.153 0.000 0.340 378 Y C -2.116 173.843 175.900 0.098 0.000 0.972 378 Y CA -1.058 57.120 58.100 0.129 0.000 1.157 378 Y CB 0.951 39.440 38.460 0.048 0.000 1.157 378 Y HN 0.337 8.862 8.280 0.407 0.000 0.495 379 S N 7.261 122.811 115.700 -0.251 0.000 2.557 379 S HA 0.635 5.028 4.470 -0.127 0.000 0.291 379 S C -1.598 172.827 174.600 -0.293 0.000 1.116 379 S CA -1.446 56.637 58.200 -0.196 0.000 0.992 379 S CB 2.604 65.759 63.200 -0.075 0.000 1.028 379 S HN 0.257 8.405 8.310 -0.270 0.000 0.484 380 V N -3.357 116.444 119.914 -0.189 0.000 3.087 380 V HA 0.605 4.752 4.120 -0.124 -0.102 0.306 380 V C -2.608 173.476 176.094 -0.017 0.000 1.187 380 V CA -1.995 60.229 62.300 -0.127 0.000 0.999 380 V CB 3.517 35.246 31.823 -0.158 0.000 1.049 380 V HN 0.037 8.171 8.190 -0.092 0.000 0.431 381 Q N 2.468 122.266 119.800 -0.002 0.000 2.349 381 Q HA 0.262 4.718 4.340 0.027 -0.099 0.254 381 Q C -1.113 174.910 176.000 0.037 0.000 0.980 381 Q CA -0.915 54.901 55.803 0.021 0.000 0.924 381 Q CB 1.342 30.090 28.738 0.015 0.000 1.209 381 Q HN 0.191 8.454 8.270 -0.011 0.000 0.445 382 T N 6.981 121.564 114.554 0.049 0.000 2.859 382 T HA 0.480 4.858 4.350 0.046 0.000 0.281 382 T C 0.553 175.279 174.700 0.044 0.000 1.005 382 T CA -2.830 59.294 62.100 0.040 0.000 1.025 382 T CB 1.328 70.197 68.868 0.002 0.000 0.977 382 T HN 0.355 8.632 8.240 0.062 0.000 0.458 383 T N 5.305 119.891 114.554 0.054 0.000 3.035 383 T HA 0.114 4.491 4.350 0.046 0.000 0.259 383 T C 1.174 175.906 174.700 0.053 0.000 1.078 383 T CA 1.125 63.259 62.100 0.056 0.000 1.132 383 T CB 0.311 69.220 68.868 0.068 0.000 0.900 383 T HN 0.647 8.928 8.240 0.069 0.000 0.480 384 E N 3.318 123.547 120.200 0.048 0.000 3.406 384 E HA 0.291 4.664 4.350 0.038 0.000 0.210 384 E C -0.404 176.154 176.600 -0.070 0.000 1.167 384 E CA -1.418 54.999 56.400 0.027 0.000 1.132 384 E CB 0.050 29.819 29.700 0.114 0.000 1.309 384 E HN -0.659 7.731 8.360 0.049 0.000 0.424 385 G N 1.188 109.983 108.800 -0.009 0.000 2.422 385 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 385 G HA3 -0.275 3.759 3.960 0.123 0.000 0.218 385 G C 0.642 175.570 174.900 0.047 0.000 1.140 385 G CA 1.706 46.833 45.100 0.045 0.000 0.775 385 G HN 0.353 8.657 8.290 0.024 0.000 0.545 386 E N -0.070 120.147 120.200 0.028 0.000 2.150 386 E HA -0.343 4.045 4.350 0.064 0.000 0.193 386 E C 2.145 178.739 176.600 -0.009 0.000 0.985 386 E CA 3.042 59.461 56.400 0.031 0.000 0.814 386 E CB -0.571 29.147 29.700 0.030 0.000 0.752 386 E HN 0.183 8.559 8.360 0.025 0.000 0.466 387 Q N -1.163 118.608 119.800 -0.048 0.000 2.123 387 Q HA -0.194 4.137 4.340 -0.015 0.000 0.199 387 Q C 2.260 178.140 176.000 -0.200 0.000 0.966 387 Q CA 2.915 58.685 55.803 -0.056 0.000 0.845 387 Q CB -0.570 28.203 28.738 0.059 0.000 0.907 387 Q HN 0.201 8.446 8.270 -0.041 0.000 0.439 388 I N -0.365 119.940 120.570 -0.442 0.000 2.252 388 I HA -0.485 3.258 4.170 -0.712 0.000 0.245 388 I C 1.361 177.251 176.117 -0.378 0.000 1.102 388 I CA 3.503 64.409 61.300 -0.655 0.000 1.385 388 I CB -0.278 37.114 38.000 -1.012 0.000 1.064 388 I HN -0.677 7.286 8.210 -0.412 0.000 0.414 389 A N -1.373 121.374 122.820 -0.122 0.000 1.902 389 A HA -0.388 3.947 4.320 0.025 0.000 0.217 389 A C 1.921 179.509 177.584 0.007 0.000 1.181 389 A CA 3.212 55.293 52.037 0.073 0.000 0.623 389 A CB -0.974 18.204 19.000 0.296 0.000 0.818 389 A HN -0.430 7.678 8.150 -0.070 0.000 0.443 390 Q N -1.232 118.551 119.800 -0.028 0.000 2.167 390 Q HA -0.239 4.105 4.340 0.007 0.000 0.202 390 Q C 2.358 178.275 176.000 -0.139 0.000 0.970 390 Q CA 2.673 58.452 55.803 -0.041 0.000 0.855 390 Q CB 0.121 28.841 28.738 -0.030 0.000 0.911 390 Q HN -0.662 7.587 8.270 -0.036 0.000 0.438 391 L N 0.082 121.179 121.223 -0.210 0.000 2.056 391 L HA -0.285 3.791 4.340 -0.439 0.000 0.207 391 L C 1.847 178.413 176.870 -0.507 0.000 1.078 391 L CA 3.079 57.691 54.840 -0.379 0.000 0.749 391 L CB 0.016 41.926 42.059 -0.248 0.000 0.901 391 L HN -0.631 7.488 8.230 -0.185 0.000 0.433 392 I N -1.809 118.575 120.570 -0.310 0.000 2.252 392 I HA -0.619 3.517 4.170 -0.057 0.000 0.245 392 I C 1.751 177.780 176.117 -0.147 0.000 1.102 392 I CA 4.220 65.373 61.300 -0.246 0.000 1.385 392 I CB -0.421 37.259 38.000 -0.532 0.000 1.064 392 I HN -0.572 7.460 8.210 -0.298 0.000 0.414 393 A N -1.178 121.597 122.820 -0.076 0.000 1.902 393 A HA -0.287 4.144 4.320 0.185 0.000 0.217 393 A C 2.216 179.810 177.584 0.017 0.000 1.181 393 A CA 3.231 55.316 52.037 0.079 0.000 0.623 393 A CB -0.924 18.162 19.000 0.144 0.000 0.818 393 A HN -0.457 7.634 8.150 -0.099 0.000 0.443 394 G N -2.599 106.144 108.800 -0.095 0.000 2.408 394 G HA2 -0.277 3.662 3.960 -0.035 0.000 0.217 394 G HA3 -0.277 3.571 3.960 -0.187 0.000 0.217 394 G C 1.156 176.040 174.900 -0.028 0.000 1.150 394 G CA 1.559 46.598 45.100 -0.102 0.000 0.776 394 G HN -0.486 7.707 8.290 -0.162 0.000 0.542 395 Y N 1.379 121.676 120.300 -0.006 0.000 2.242 395 Y HA -0.402 4.144 4.550 -0.007 0.000 0.291 395 Y C 2.333 178.236 175.900 0.005 0.000 1.137 395 Y CA 1.878 59.972 58.100 -0.011 0.000 1.181 395 Y CB 0.147 38.586 38.460 -0.034 0.000 0.989 395 Y HN -0.807 7.339 8.280 -0.224 0.000 0.527 396 I N -1.813 118.857 120.570 0.168 0.000 2.315 396 I HA -0.604 3.636 4.170 0.118 0.000 0.248 396 I C 1.297 177.473 176.117 0.099 0.000 1.117 396 I CA 4.361 65.737 61.300 0.126 0.000 1.404 396 I CB -0.409 37.676 38.000 0.143 0.000 1.071 396 I HN -0.656 7.640 8.210 0.143 0.000 0.419 397 D N 0.557 121.009 120.400 0.087 0.000 2.144 397 D HA -0.264 4.413 4.640 0.061 0.000 0.199 397 D C 2.539 178.876 176.300 0.061 0.000 0.984 397 D CA 3.843 57.882 54.000 0.064 0.000 0.834 397 D CB 0.304 41.133 40.800 0.049 0.000 0.955 397 D HN -0.747 7.675 8.370 0.086 0.000 0.465 398 I N -1.061 119.555 120.570 0.077 0.000 2.315 398 I HA -0.431 3.772 4.170 0.055 0.000 0.248 398 I C 2.032 178.183 176.117 0.057 0.000 1.117 398 I CA 3.422 64.764 61.300 0.070 0.000 1.404 398 I CB 0.116 38.174 38.000 0.096 0.000 1.071 398 I HN -0.742 7.525 8.210 0.096 0.000 0.419 399 I N -0.575 120.032 120.570 0.062 0.000 2.252 399 I HA -0.502 3.689 4.170 0.035 0.000 0.245 399 I C 1.562 177.703 176.117 0.040 0.000 1.102 399 I CA 4.157 65.484 61.300 0.045 0.000 1.385 399 I CB -0.231 37.796 38.000 0.046 0.000 1.064 399 I HN -0.856 7.401 8.210 0.079 0.000 0.414 400 L N -1.595 119.655 121.223 0.045 0.000 2.131 400 L HA -0.350 4.012 4.340 0.036 0.000 0.210 400 L C 1.550 178.439 176.870 0.031 0.000 1.092 400 L CA 2.730 57.593 54.840 0.039 0.000 0.759 400 L CB -0.471 41.614 42.059 0.042 0.000 0.903 400 L HN -0.515 7.747 8.230 0.054 0.000 0.435 401 K N -3.027 117.393 120.400 0.032 0.000 2.155 401 K HA -0.226 4.108 4.320 0.024 0.000 0.203 401 K C 2.026 178.639 176.600 0.022 0.000 1.052 401 K CA 2.269 58.571 56.287 0.026 0.000 0.948 401 K CB -0.007 32.509 32.500 0.027 0.000 0.728 401 K HN -0.711 7.543 8.250 0.037 0.018 0.448 402 K N -2.242 118.172 120.400 0.023 0.000 2.067 402 K HA -0.096 4.234 4.320 0.017 0.000 0.203 402 K C 1.494 178.104 176.600 0.017 0.000 1.048 402 K CA 1.987 58.285 56.287 0.019 0.000 0.954 402 K CB 0.843 33.353 32.500 0.018 0.000 0.737 402 K HN -0.701 7.566 8.250 0.027 0.000 0.444 403 K N 0.411 120.822 120.400 0.019 0.000 2.360 403 K HA 0.160 4.489 4.320 0.015 0.000 0.235 403 K C -1.470 175.141 176.600 0.019 0.000 1.077 403 K CA -0.819 55.479 56.287 0.017 0.000 1.035 403 K CB -0.102 32.408 32.500 0.017 0.000 1.623 403 K HN -0.327 7.936 8.250 0.022 0.000 0.462 404 K N 2.538 122.948 120.400 0.017 0.000 2.159 404 K HA 0.146 4.477 4.320 0.020 0.000 0.266 404 K C -0.564 176.045 176.600 0.015 0.000 0.975 404 K CA -0.464 55.834 56.287 0.017 0.000 0.865 404 K CB 1.057 33.567 32.500 0.016 0.000 1.087 404 K HN -0.018 8.241 8.250 0.016 0.000 0.446 405 S N 0.000 115.709 115.700 0.016 0.000 2.498 405 S HA 0.000 4.478 4.470 0.013 0.000 0.327 405 S CA 0.000 58.208 58.200 0.014 0.000 1.107 405 S CB 0.000 63.209 63.200 0.015 0.000 0.593 405 S HN 0.000 8.320 8.310 0.017 0.000 0.517