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 1o0p_1_A DATA FIRST_RESID 372 DATA SEQUENCE GHPTEVLCLM NMVLPEELLD DEEYEEIVED VRDECSKYGL VKSIEIPRPV DATA SEQUENCE DGVEVPGCGK IFVEFTSVFD CQKAMQGLTG RKFANRVVVT KYCDPDSYHR DATA SEQUENCE RDFW 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 372 G HA2 0.000 nan 3.960 nan 0.000 0.244 372 G HA3 0.000 4.019 3.960 0.098 0.000 0.244 372 G C 0.000 174.980 174.900 0.134 0.000 0.946 372 G CA 0.000 45.155 45.100 0.092 0.000 0.502 373 H N 1.090 120.160 119.070 0.001 0.000 3.159 373 H HA 0.205 4.688 4.556 -0.120 0.000 0.313 373 H C -3.024 172.102 175.328 -0.336 0.000 1.071 373 H CA -1.357 54.623 56.048 -0.112 0.000 1.451 373 H CB 1.617 31.328 29.762 -0.086 0.000 2.075 373 H HN -0.483 7.900 8.280 0.170 0.000 0.443 374 P HA 0.337 3.007 4.420 -2.917 0.000 0.285 374 P C -1.486 175.033 177.300 -1.303 0.000 1.259 374 P CA -0.288 61.887 63.100 -1.542 0.000 0.794 374 P CB 1.990 33.179 31.700 -0.852 0.000 0.940 375 T N 1.706 115.599 114.554 -1.102 0.000 3.393 375 T HA 0.075 4.170 4.350 -0.426 0.000 0.231 375 T C -0.359 174.191 174.700 -0.251 0.000 0.983 375 T CA 0.116 61.916 62.100 -0.500 0.000 1.272 375 T CB 1.347 70.063 68.868 -0.253 0.000 1.214 375 T HN 0.073 7.429 8.240 -1.473 0.000 0.368 376 E N -1.397 118.717 120.200 -0.144 0.000 1.637 376 E HA 0.055 4.403 4.350 -0.004 0.000 0.219 376 E C -1.816 174.819 176.600 0.059 0.000 1.053 376 E CA 0.848 57.241 56.400 -0.013 0.000 1.275 376 E CB 2.137 31.843 29.700 0.010 0.000 4.322 376 E HN -0.167 8.115 8.360 -0.130 0.000 0.847 377 V N 0.594 120.531 119.914 0.038 0.000 2.612 377 V HA 0.222 4.353 4.120 0.018 0.000 0.301 377 V C -1.472 174.674 176.094 0.087 0.000 1.046 377 V CA -0.801 61.503 62.300 0.007 0.000 0.946 377 V CB 1.410 33.140 31.823 -0.156 0.000 1.003 377 V HN -0.398 7.807 8.190 0.025 0.000 0.459 378 L N 4.145 125.384 121.223 0.026 0.000 2.333 378 L HA 0.423 4.677 4.340 -0.144 0.000 0.280 378 L C -2.214 174.647 176.870 -0.015 0.000 1.004 378 L CA -1.049 53.736 54.840 -0.092 0.000 0.820 378 L CB 3.489 45.394 42.059 -0.257 0.000 1.247 378 L HN 0.504 8.772 8.230 0.064 0.000 0.416 379 C N 5.554 124.828 119.300 -0.043 0.000 2.355 379 C HA 0.169 4.683 4.460 0.091 0.000 0.332 379 C C -2.015 172.953 174.990 -0.037 0.000 1.255 379 C CA -0.830 58.192 59.018 0.007 0.000 1.792 379 C CB 2.473 30.207 27.740 -0.009 0.000 2.300 379 C HN 0.160 8.333 8.230 -0.095 0.000 0.515 380 L N 6.435 127.649 121.223 -0.015 0.000 2.404 380 L HA 0.615 5.077 4.340 -0.056 -0.155 0.272 380 L C -1.528 175.314 176.870 -0.047 0.000 0.980 380 L CA -0.749 54.063 54.840 -0.047 0.000 0.836 380 L CB 0.940 42.962 42.059 -0.062 0.000 1.238 380 L HN 0.674 8.921 8.230 0.027 0.000 0.408 381 M N 0.602 120.181 119.600 -0.035 0.000 2.821 381 M HA 0.467 4.934 4.480 -0.021 0.000 0.294 381 M C -0.115 176.171 176.300 -0.023 0.000 1.195 381 M CA -1.223 54.067 55.300 -0.016 0.000 0.784 381 M CB 3.712 36.325 32.600 0.022 0.000 1.755 381 M HN 0.363 8.633 8.290 -0.033 0.000 0.477 382 N N -1.062 117.637 118.700 -0.002 0.000 2.727 382 N HA -0.328 4.422 4.740 0.016 0.000 0.249 382 N C -0.963 174.540 175.510 -0.012 0.000 1.048 382 N CA 1.865 54.918 53.050 0.005 0.000 0.714 382 N CB -0.871 37.626 38.487 0.016 0.000 0.959 382 N HN 0.524 8.915 8.380 0.018 0.000 0.544 383 M N -8.762 110.798 119.600 -0.066 0.000 2.215 383 M HA 0.313 4.798 4.480 0.009 0.000 0.391 383 M C -2.090 174.105 176.300 -0.176 0.000 0.914 383 M CA 0.309 55.539 55.300 -0.116 0.000 1.035 383 M CB 2.402 34.838 32.600 -0.274 0.000 1.944 383 M HN -0.384 7.852 8.290 -0.077 0.008 0.656 384 V N -4.862 114.987 119.914 -0.108 0.000 3.160 384 V HA 0.292 4.397 4.120 -0.024 0.000 0.310 384 V C -2.392 173.695 176.094 -0.013 0.000 1.181 384 V CA -1.835 60.423 62.300 -0.069 0.000 1.047 384 V CB 3.352 35.105 31.823 -0.118 0.000 1.068 384 V HN -0.677 7.469 8.190 -0.073 0.000 0.441 385 L N -1.500 119.724 121.223 0.002 0.000 2.434 385 L HA 0.535 4.873 4.340 -0.002 0.000 0.260 385 L C -1.850 175.011 176.870 -0.015 0.000 0.983 385 L CA -2.536 52.305 54.840 0.002 0.000 0.820 385 L CB 4.218 46.288 42.059 0.019 0.000 1.361 385 L HN -0.027 8.210 8.230 0.012 0.000 0.410 386 P HA -0.043 4.323 4.420 -0.090 0.000 0.219 386 P C -0.342 176.937 177.300 -0.035 0.000 1.146 386 P CA 1.770 64.836 63.100 -0.057 0.000 0.808 386 P CB 0.547 32.214 31.700 -0.057 0.000 0.779 387 E N -2.908 117.284 120.200 -0.013 0.000 2.409 387 E HA -0.175 4.169 4.350 -0.010 0.000 0.198 387 E C 0.497 177.102 176.600 0.008 0.000 1.024 387 E CA 1.092 57.490 56.400 -0.003 0.000 0.861 387 E CB -0.312 29.391 29.700 0.006 0.000 0.788 387 E HN 0.386 8.707 8.360 -0.008 0.035 0.521 388 E N -2.738 117.472 120.200 0.016 0.000 2.332 388 E HA 0.040 4.415 4.350 0.041 0.000 0.202 388 E C 0.978 177.614 176.600 0.061 0.000 0.877 388 E CA 1.340 57.766 56.400 0.043 0.000 0.979 388 E CB 1.908 31.647 29.700 0.064 0.000 0.969 388 E HN -0.283 7.882 8.360 0.008 0.200 0.495 389 L N -0.489 120.753 121.223 0.032 0.000 2.779 389 L HA 0.006 4.463 4.340 0.194 0.000 0.239 389 L C -0.591 176.207 176.870 -0.120 0.000 1.245 389 L CA 0.734 55.586 54.840 0.019 0.000 1.064 389 L CB -1.021 41.010 42.059 -0.047 0.000 1.350 389 L HN -0.477 7.681 8.230 0.002 0.073 0.455 390 L N -3.459 117.731 121.223 -0.055 0.000 2.840 390 L HA 0.247 4.504 4.340 -0.139 0.000 0.249 390 L C -0.672 176.175 176.870 -0.039 0.000 1.119 390 L CA -0.390 54.403 54.840 -0.079 0.000 0.930 390 L CB 1.695 43.719 42.059 -0.057 0.000 1.295 390 L HN -0.444 7.656 8.230 -0.003 0.129 0.534 391 D N -0.170 120.238 120.400 0.013 0.000 2.332 391 D HA 0.074 4.721 4.640 0.012 0.000 0.252 391 D C -0.143 176.202 176.300 0.075 0.000 1.050 391 D CA 0.485 54.504 54.000 0.033 0.000 0.970 391 D CB 2.682 43.504 40.800 0.036 0.000 1.141 391 D HN -0.952 7.438 8.370 0.033 0.000 0.485 392 D N 0.464 120.900 120.400 0.060 0.000 2.085 392 D HA -0.187 4.523 4.640 0.116 0.000 0.199 392 D C 1.765 178.116 176.300 0.086 0.000 0.981 392 D CA 3.563 57.612 54.000 0.082 0.000 0.834 392 D CB 0.434 41.261 40.800 0.046 0.000 0.992 392 D HN 0.376 8.768 8.370 0.037 0.000 0.457 393 E N -0.964 119.265 120.200 0.049 0.000 2.107 393 E HA -0.230 4.130 4.350 0.018 0.000 0.191 393 E C 2.203 178.821 176.600 0.029 0.000 0.982 393 E CA 2.895 59.311 56.400 0.027 0.000 0.809 393 E CB 0.017 29.726 29.700 0.014 0.000 0.756 393 E HN 0.231 8.614 8.360 0.040 0.000 0.459 394 E N -0.735 119.495 120.200 0.051 0.000 2.031 394 E HA -0.255 4.117 4.350 0.036 0.000 0.193 394 E C 1.631 178.280 176.600 0.081 0.000 0.994 394 E CA 2.879 59.314 56.400 0.058 0.000 0.800 394 E CB -0.769 28.968 29.700 0.062 0.000 0.752 394 E HN 0.173 8.565 8.360 0.054 0.000 0.447 395 Y N -0.118 120.175 120.300 -0.012 0.000 2.145 395 Y HA -0.429 4.107 4.550 -0.022 0.000 0.286 395 Y C 2.014 177.905 175.900 -0.015 0.000 1.145 395 Y CA 3.355 61.442 58.100 -0.023 0.000 1.148 395 Y CB 0.017 38.451 38.460 -0.043 0.000 0.981 395 Y HN -0.633 7.776 8.280 0.215 0.000 0.507 396 E N -2.083 117.982 120.200 -0.224 0.000 2.204 396 E HA -0.399 3.624 4.350 -0.544 0.000 0.195 396 E C 2.406 178.890 176.600 -0.193 0.000 0.990 396 E CA 3.185 59.407 56.400 -0.298 0.000 0.821 396 E CB -0.454 29.180 29.700 -0.109 0.000 0.750 396 E HN -0.574 7.798 8.360 0.020 0.000 0.477 397 E N 0.053 120.192 120.200 -0.101 0.000 2.031 397 E HA -0.265 4.052 4.350 -0.054 0.000 0.193 397 E C 2.114 178.689 176.600 -0.041 0.000 0.994 397 E CA 2.396 58.764 56.400 -0.054 0.000 0.800 397 E CB -0.608 29.082 29.700 -0.016 0.000 0.752 397 E HN -0.489 7.684 8.360 -0.066 0.147 0.447 398 I N -0.543 120.015 120.570 -0.019 0.000 2.226 398 I HA -0.465 3.819 4.170 0.190 0.000 0.245 398 I C 1.982 178.092 176.117 -0.012 0.000 1.100 398 I CA 4.066 65.411 61.300 0.076 0.000 1.374 398 I CB 0.016 38.081 38.000 0.109 0.000 1.057 398 I HN -0.648 7.544 8.210 -0.030 0.000 0.413 399 V N -0.304 119.502 119.914 -0.181 0.000 2.392 399 V HA -0.609 3.410 4.120 -0.168 0.000 0.249 399 V C 2.310 178.340 176.094 -0.107 0.000 1.059 399 V CA 4.533 66.712 62.300 -0.202 0.000 1.051 399 V CB -0.633 30.973 31.823 -0.362 0.000 0.658 399 V HN -0.568 7.448 8.190 -0.290 0.000 0.455 400 E N -0.081 120.064 120.200 -0.091 0.000 2.016 400 E HA -0.287 4.025 4.350 -0.063 0.000 0.190 400 E C 2.306 178.890 176.600 -0.027 0.000 0.985 400 E CA 3.054 59.418 56.400 -0.059 0.000 0.802 400 E CB -0.470 29.195 29.700 -0.059 0.000 0.762 400 E HN -0.674 7.515 8.360 -0.112 0.105 0.448 401 D N 0.075 120.472 120.400 -0.004 0.000 2.123 401 D HA -0.226 4.405 4.640 -0.016 0.000 0.196 401 D C 2.822 179.164 176.300 0.070 0.000 0.992 401 D CA 3.860 57.869 54.000 0.015 0.000 0.833 401 D CB -0.172 40.628 40.800 -0.001 0.000 0.954 401 D HN -0.366 7.999 8.370 -0.008 0.000 0.455 402 V N -0.788 119.198 119.914 0.120 0.000 2.515 402 V HA -0.421 3.827 4.120 0.214 0.000 0.250 402 V C 1.410 177.541 176.094 0.061 0.000 1.058 402 V CA 4.036 66.416 62.300 0.132 0.000 1.064 402 V CB -0.174 31.696 31.823 0.077 0.000 0.675 402 V HN 0.294 8.437 8.190 0.110 0.114 0.461 403 R N -0.036 120.470 120.500 0.011 0.000 2.062 403 R HA -0.308 4.025 4.340 -0.013 0.000 0.229 403 R C 1.873 178.158 176.300 -0.025 0.000 1.128 403 R CA 3.736 59.826 56.100 -0.017 0.000 0.960 403 R CB -0.248 30.027 30.300 -0.041 0.000 0.855 403 R HN -0.572 7.583 8.270 -0.000 0.114 0.432 404 D N -2.611 117.771 120.400 -0.030 0.000 2.219 404 D HA -0.215 4.387 4.640 -0.063 0.000 0.205 404 D C 2.002 178.261 176.300 -0.069 0.000 0.970 404 D CA 2.933 56.901 54.000 -0.052 0.000 0.851 404 D CB -0.126 40.644 40.800 -0.050 0.000 0.943 404 D HN -0.063 8.294 8.370 -0.023 0.000 0.488 405 E N -0.784 119.401 120.200 -0.024 0.000 2.033 405 E HA -0.174 4.111 4.350 -0.108 0.000 0.189 405 E C 2.486 179.074 176.600 -0.020 0.000 0.979 405 E CA 2.753 59.139 56.400 -0.024 0.000 0.802 405 E CB 0.017 29.776 29.700 0.098 0.000 0.763 405 E HN -0.329 7.919 8.360 0.011 0.119 0.449 406 C N -1.072 118.305 119.300 0.129 0.000 2.419 406 C HA -0.339 4.492 4.460 0.620 0.000 0.281 406 C C 1.329 176.386 174.990 0.112 0.000 1.336 406 C CA 4.553 63.742 59.018 0.286 0.000 1.770 406 C CB 0.194 28.069 27.740 0.226 0.000 1.929 406 C HN -0.176 8.117 8.230 0.106 0.000 0.509 407 S N -2.836 112.829 115.700 -0.057 0.000 2.685 407 S HA 0.008 4.515 4.470 -0.131 -0.115 0.240 407 S C -0.006 174.500 174.600 -0.156 0.000 0.967 407 S CA 0.456 58.587 58.200 -0.114 0.000 1.009 407 S CB -0.836 62.299 63.200 -0.108 0.000 0.776 407 S HN -0.499 7.755 8.310 -0.050 0.026 0.467 408 K N -0.055 120.157 120.400 -0.313 0.000 2.370 408 K HA 0.048 4.221 4.320 -0.245 0.000 0.194 408 K C 0.498 176.865 176.600 -0.388 0.000 1.070 408 K CA 1.089 57.120 56.287 -0.427 0.000 0.998 408 K CB 1.136 33.266 32.500 -0.617 0.000 0.911 408 K HN -0.444 7.469 8.250 -0.374 0.113 0.533 409 Y N -3.488 116.870 120.300 0.096 0.000 2.481 409 Y HA 0.049 4.657 4.550 0.096 0.000 0.258 409 Y C -0.152 175.835 175.900 0.145 0.000 1.103 409 Y CA -0.428 57.750 58.100 0.131 0.000 1.287 409 Y CB 1.173 39.741 38.460 0.179 0.000 1.108 409 Y HN -0.700 7.419 8.280 -0.268 0.000 0.529 410 G N -3.331 105.602 108.800 0.222 0.000 2.565 410 G HA2 0.032 4.051 3.960 0.099 0.000 0.142 410 G HA3 0.032 4.289 3.960 0.228 -0.161 0.142 410 G C -2.807 172.066 174.900 -0.045 0.000 1.181 410 G CA 0.156 45.333 45.100 0.129 0.000 1.066 410 G HN -0.894 7.485 8.290 0.149 0.000 0.530 411 L N 0.436 121.576 121.223 -0.139 0.000 2.334 411 L HA 0.424 4.652 4.340 -0.186 0.000 0.276 411 L C -1.708 174.858 176.870 -0.507 0.000 1.014 411 L CA -0.986 53.717 54.840 -0.229 0.000 0.815 411 L CB 3.469 45.457 42.059 -0.117 0.000 1.268 411 L HN 0.072 8.262 8.230 -0.066 0.000 0.428 412 V N 3.083 122.749 119.914 -0.412 0.000 2.444 412 V HA 0.228 3.939 4.120 -0.681 0.000 0.294 412 V C -0.700 175.271 176.094 -0.206 0.000 1.022 412 V CA -1.955 60.075 62.300 -0.450 0.000 0.850 412 V CB 1.796 33.397 31.823 -0.370 0.000 0.992 412 V HN 0.158 8.188 8.190 -0.268 0.000 0.426 413 K N 7.616 127.929 120.400 -0.145 0.000 2.009 413 K HA -0.218 4.073 4.320 -0.048 0.000 0.210 413 K C -0.172 176.411 176.600 -0.029 0.000 1.049 413 K CA 2.476 58.731 56.287 -0.054 0.000 0.929 413 K CB 0.579 33.072 32.500 -0.012 0.000 0.714 413 K HN 0.609 8.757 8.250 -0.170 0.000 0.440 414 S N -7.102 108.585 115.700 -0.021 0.000 2.656 414 S HA 0.136 4.596 4.470 -0.016 0.000 0.265 414 S C -2.544 172.059 174.600 0.006 0.000 1.132 414 S CA -0.613 57.589 58.200 0.004 0.000 0.819 414 S CB 1.913 65.144 63.200 0.051 0.000 1.119 414 S HN -0.496 7.794 8.310 -0.035 0.000 0.476 415 I N -1.409 119.156 120.570 -0.008 0.000 2.722 415 I HA 0.362 4.616 4.170 -0.053 -0.116 0.295 415 I C -1.394 174.651 176.117 -0.119 0.000 1.161 415 I CA -0.496 60.767 61.300 -0.062 0.000 1.032 415 I CB 4.148 42.105 38.000 -0.073 0.000 1.244 415 I HN 0.102 8.309 8.210 -0.006 0.000 0.421 416 E N 4.667 124.664 120.200 -0.339 0.000 2.191 416 E HA 0.400 4.667 4.350 -0.138 0.000 0.263 416 E C -2.271 174.083 176.600 -0.409 0.000 0.881 416 E CA -1.515 54.652 56.400 -0.389 0.000 0.757 416 E CB 3.421 32.807 29.700 -0.523 0.000 1.147 416 E HN 0.060 8.126 8.360 -0.492 0.000 0.414 417 I N 3.472 123.981 120.570 -0.102 0.000 2.498 417 I HA 0.498 4.624 4.170 -0.074 0.000 0.290 417 I C -2.202 173.875 176.117 -0.065 0.000 1.032 417 I CA -3.555 57.732 61.300 -0.021 0.000 1.073 417 I CB 2.546 40.594 38.000 0.081 0.000 1.251 417 I HN 0.493 8.695 8.210 -0.013 0.000 0.426 418 P HA -0.035 3.815 4.420 -0.950 0.000 0.269 418 P C -1.460 175.496 177.300 -0.573 0.000 1.209 418 P CA 0.029 62.593 63.100 -0.893 0.000 0.776 418 P CB 0.791 31.544 31.700 -1.578 0.000 0.876 419 R N 0.844 121.006 120.500 -0.562 0.000 2.687 419 R HA 0.254 4.320 4.340 -0.703 -0.148 0.264 419 R C -2.544 173.526 176.300 -0.383 0.000 1.715 419 R CA -2.786 52.941 56.100 -0.621 0.000 1.633 419 R CB 0.530 30.342 30.300 -0.815 0.000 1.353 419 R HN 0.082 8.055 8.270 -0.496 0.000 0.653 420 P HA -0.062 4.327 4.420 -0.164 -0.067 0.261 420 P C -0.180 177.027 177.300 -0.156 0.000 1.203 420 P CA -0.389 62.592 63.100 -0.198 0.000 0.767 420 P CB 0.365 31.963 31.700 -0.169 0.000 0.785 421 V N 6.299 126.144 119.914 -0.114 0.000 2.377 421 V HA -0.345 3.714 4.120 -0.102 0.000 0.254 421 V C -0.777 175.280 176.094 -0.063 0.000 1.060 421 V CA 1.055 63.304 62.300 -0.086 0.000 1.068 421 V CB -1.053 30.733 31.823 -0.060 0.000 1.113 421 V HN 0.097 8.227 8.190 -0.100 0.000 0.484 422 D N 4.068 124.430 120.400 -0.064 0.000 2.983 422 D HA -0.258 4.355 4.640 -0.045 0.000 0.225 422 D C -0.257 176.018 176.300 -0.042 0.000 1.174 422 D CA 1.024 54.997 54.000 -0.045 0.000 0.831 422 D CB -0.594 40.187 40.800 -0.032 0.000 1.104 422 D HN -0.053 8.270 8.370 -0.078 0.000 0.421 423 G N -3.642 105.125 108.800 -0.056 0.000 2.167 423 G HA2 -0.363 3.562 3.960 -0.059 0.000 0.194 423 G HA3 -0.363 3.577 3.960 -0.034 0.000 0.194 423 G C -0.011 174.866 174.900 -0.038 0.000 1.027 423 G CA -0.254 44.817 45.100 -0.047 0.000 0.717 423 G HN -0.481 7.603 8.290 -0.075 0.161 0.501 424 V N -2.032 117.854 119.914 -0.047 0.000 2.649 424 V HA -0.136 3.975 4.120 -0.016 0.000 0.248 424 V C 0.022 176.106 176.094 -0.018 0.000 1.054 424 V CA 1.614 63.897 62.300 -0.028 0.000 1.073 424 V CB 0.497 32.302 31.823 -0.031 0.000 0.699 424 V HN -0.164 7.874 8.190 -0.066 0.113 0.463 425 E N -2.740 117.430 120.200 -0.049 0.000 2.989 425 E HA 0.141 4.512 4.350 0.034 0.000 0.207 425 E C -0.699 175.861 176.600 -0.066 0.000 0.989 425 E CA -0.916 55.465 56.400 -0.032 0.000 1.186 425 E CB -0.422 29.237 29.700 -0.067 0.000 1.141 425 E HN -0.027 8.282 8.360 -0.084 0.000 0.454 426 V N 0.971 120.860 119.914 -0.041 0.000 2.358 426 V HA -0.247 3.824 4.120 -0.081 0.000 0.246 426 V C -1.300 174.811 176.094 0.029 0.000 1.047 426 V CA 4.315 66.594 62.300 -0.035 0.000 1.035 426 V CB -1.539 30.271 31.823 -0.021 0.000 0.658 426 V HN -0.463 7.647 8.190 -0.029 0.063 0.452 427 P HA -0.168 4.306 4.420 0.090 0.000 0.243 427 P C -0.384 177.043 177.300 0.212 0.000 1.134 427 P CA 1.377 64.545 63.100 0.113 0.000 1.109 427 P CB -1.883 29.878 31.700 0.103 0.000 1.140 428 G N 3.102 112.031 108.800 0.214 0.000 2.254 428 G HA2 -0.287 3.837 3.960 0.274 0.000 0.225 428 G HA3 -0.287 3.957 3.960 0.474 0.000 0.225 428 G C 0.014 175.169 174.900 0.425 0.000 1.003 428 G CA -0.545 44.769 45.100 0.356 0.000 0.622 428 G HN -0.041 8.336 8.290 0.146 0.000 0.507 429 C N 3.168 122.559 119.300 0.151 0.000 2.494 429 C HA -0.396 3.693 4.460 -0.618 0.000 0.399 429 C C 1.153 176.139 174.990 -0.006 0.000 1.388 429 C CA 2.278 61.193 59.018 -0.172 0.000 1.657 429 C CB -0.529 27.064 27.740 -0.244 0.000 2.585 429 C HN -0.024 8.065 8.230 0.120 0.213 0.601 430 G N 6.203 114.979 108.800 -0.040 0.000 2.151 430 G HA2 -0.153 3.787 3.960 -0.033 0.000 0.140 430 G HA3 -0.153 3.830 3.960 0.038 0.000 0.140 430 G C -2.779 172.176 174.900 0.092 0.000 1.020 430 G CA -0.066 45.047 45.100 0.020 0.000 0.688 430 G HN 0.414 8.592 8.290 -0.186 0.000 0.500 431 K N -1.614 118.923 120.400 0.229 0.000 2.579 431 K HA 0.408 4.788 4.320 0.100 0.000 0.250 431 K C -2.291 174.476 176.600 0.278 0.000 0.952 431 K CA -1.693 54.736 56.287 0.235 0.000 0.857 431 K CB 1.583 34.232 32.500 0.249 0.000 1.123 431 K HN -0.603 7.816 8.250 0.282 0.000 0.433 432 I N 1.957 122.583 120.570 0.093 0.000 2.607 432 I HA 0.596 4.897 4.170 0.043 -0.106 0.305 432 I C -1.356 174.805 176.117 0.074 0.000 0.995 432 I CA -1.519 59.795 61.300 0.023 0.000 1.148 432 I CB 2.659 40.601 38.000 -0.098 0.000 1.323 432 I HN -0.187 8.033 8.210 0.017 0.000 0.461 433 F N 0.233 120.182 119.950 -0.001 0.000 2.613 433 F HA 0.631 5.128 4.527 -0.050 0.000 0.314 433 F C -2.544 173.272 175.800 0.028 0.000 1.075 433 F CA -2.391 55.597 58.000 -0.019 0.000 0.945 433 F CB 2.883 41.859 39.000 -0.040 0.000 1.310 433 F HN 0.040 7.962 8.300 -0.630 0.000 0.467 434 V N -0.925 119.103 119.914 0.190 0.000 2.577 434 V HA 0.344 4.609 4.120 0.061 -0.109 0.303 434 V C -1.748 174.409 176.094 0.106 0.000 1.042 434 V CA -1.670 60.705 62.300 0.125 0.000 0.872 434 V CB 3.725 35.649 31.823 0.167 0.000 0.998 434 V HN 0.860 9.179 8.190 0.216 0.000 0.423 435 E N 7.214 127.414 120.200 0.000 0.000 2.105 435 E HA 0.192 4.386 4.350 -0.259 0.000 0.285 435 E C -1.673 174.941 176.600 0.024 0.000 1.055 435 E CA -1.154 55.165 56.400 -0.135 0.000 0.843 435 E CB 1.347 30.914 29.700 -0.223 0.000 1.067 435 E HN 0.213 8.586 8.360 0.022 0.000 0.398 436 F N 5.025 124.930 119.950 -0.075 0.000 2.362 436 F HA 0.009 4.541 4.527 0.008 0.000 0.311 436 F C 0.126 175.927 175.800 0.001 0.000 1.161 436 F CA 0.809 58.805 58.000 -0.007 0.000 1.085 436 F CB 2.316 41.334 39.000 0.029 0.000 1.311 436 F HN 0.047 8.483 8.300 0.226 0.000 0.524 437 T N -2.100 112.539 114.554 0.141 0.000 3.026 437 T HA 0.066 4.465 4.350 0.081 0.000 0.245 437 T C 0.337 175.140 174.700 0.171 0.000 1.004 437 T CA 0.490 62.650 62.100 0.101 0.000 1.069 437 T CB 1.539 70.416 68.868 0.014 0.000 1.005 437 T HN -0.112 8.175 8.240 0.079 0.000 0.472 438 S N 2.154 118.030 115.700 0.293 0.000 2.557 438 S HA 0.363 4.946 4.470 0.189 0.000 0.291 438 S C 0.167 174.948 174.600 0.301 0.000 1.116 438 S CA -1.478 56.881 58.200 0.265 0.000 0.992 438 S CB 2.659 66.001 63.200 0.236 0.000 1.028 438 S HN -0.197 8.369 8.310 0.427 0.000 0.484 439 V N 3.965 123.978 119.914 0.165 0.000 2.720 439 V HA -0.306 3.817 4.120 0.005 0.000 0.256 439 V C 1.030 177.150 176.094 0.044 0.000 1.082 439 V CA 2.543 64.864 62.300 0.035 0.000 1.101 439 V CB -0.398 31.364 31.823 -0.101 0.000 0.693 439 V HN 0.565 8.839 8.190 0.140 0.000 0.479 440 F N 1.758 121.732 119.950 0.040 0.000 2.051 440 F HA -0.365 4.170 4.527 0.014 0.000 0.296 440 F C 1.351 177.187 175.800 0.060 0.000 1.122 440 F CA 4.749 62.774 58.000 0.041 0.000 1.201 440 F CB -0.313 38.719 39.000 0.054 0.000 0.978 440 F HN -0.164 8.308 8.300 0.364 0.046 0.472 441 D N -1.805 118.823 120.400 0.379 0.000 2.264 441 D HA -0.261 4.569 4.640 0.317 0.000 0.208 441 D C 2.085 178.468 176.300 0.139 0.000 0.966 441 D CA 3.058 57.282 54.000 0.373 0.000 0.864 441 D CB -1.028 40.096 40.800 0.540 0.000 0.933 441 D HN -0.179 8.449 8.370 0.429 0.000 0.499 442 C N 0.353 119.542 119.300 -0.185 0.000 2.446 442 C HA -0.530 2.852 4.460 -1.796 0.000 0.277 442 C C 1.360 176.109 174.990 -0.401 0.000 1.275 442 C CA 4.392 62.917 59.018 -0.821 0.000 1.727 442 C CB -0.166 27.244 27.740 -0.550 0.000 2.010 442 C HN -0.414 7.700 8.230 0.044 0.142 0.486 443 Q N -0.876 118.841 119.800 -0.139 0.000 2.050 443 Q HA -0.378 3.930 4.340 -0.052 0.000 0.202 443 Q C 2.236 178.127 176.000 -0.182 0.000 0.980 443 Q CA 3.538 59.276 55.803 -0.109 0.000 0.840 443 Q CB 0.091 28.753 28.738 -0.127 0.000 0.898 443 Q HN -0.058 8.074 8.270 -0.088 0.084 0.424 444 K N -2.938 117.383 120.400 -0.132 0.000 2.362 444 K HA -0.295 3.963 4.320 -0.104 0.000 0.200 444 K C 0.759 177.147 176.600 -0.354 0.000 1.046 444 K CA 2.183 58.398 56.287 -0.120 0.000 0.952 444 K CB -0.320 32.205 32.500 0.043 0.000 0.753 444 K HN -0.510 7.698 8.250 -0.070 0.000 0.466 445 A N -0.403 122.103 122.820 -0.523 0.000 1.832 445 A HA -0.256 2.662 4.320 -2.337 0.000 0.214 445 A C 2.520 179.641 177.584 -0.773 0.000 1.200 445 A CA 2.527 53.926 52.037 -1.064 0.000 0.610 445 A CB -0.051 18.579 19.000 -0.616 0.000 0.842 445 A HN -0.548 7.198 8.150 -0.376 0.179 0.444 446 M N -3.873 115.425 119.600 -0.505 0.000 2.374 446 M HA -0.377 3.922 4.480 -0.302 0.000 0.264 446 M C 1.287 177.432 176.300 -0.259 0.000 1.067 446 M CA 2.748 57.834 55.300 -0.357 0.000 1.103 446 M CB -0.568 31.793 32.600 -0.398 0.000 1.402 446 M HN -0.666 7.310 8.290 -0.523 0.000 0.444 447 Q N -1.376 118.271 119.800 -0.255 0.000 2.561 447 Q HA -0.197 4.067 4.340 -0.126 0.000 0.217 447 Q C 1.194 177.126 176.000 -0.113 0.000 0.980 447 Q CA 1.971 57.682 55.803 -0.155 0.000 0.927 447 Q CB 0.041 28.704 28.738 -0.125 0.000 0.980 447 Q HN -0.401 7.643 8.270 -0.310 0.040 0.525 448 G N -3.919 104.795 108.800 -0.142 0.000 2.663 448 G HA2 0.160 4.110 3.960 -0.017 0.000 0.200 448 G HA3 0.160 4.120 3.960 -0.001 0.000 0.200 448 G C -1.017 173.878 174.900 -0.008 0.000 1.114 448 G CA 0.268 45.342 45.100 -0.043 0.000 0.861 448 G HN -0.305 7.739 8.290 -0.237 0.104 0.702 449 L N -4.900 116.292 121.223 -0.052 0.000 2.769 449 L HA 0.510 4.886 4.340 0.060 0.000 0.240 449 L C -0.226 176.635 176.870 -0.014 0.000 1.163 449 L CA -0.699 54.149 54.840 0.014 0.000 0.962 449 L CB 0.104 42.199 42.059 0.059 0.000 1.258 449 L HN -0.839 7.204 8.230 -0.149 0.098 0.513 450 T N 2.700 117.224 114.554 -0.050 0.000 2.806 450 T HA 0.060 4.381 4.350 -0.049 0.000 0.290 450 T C 0.803 175.491 174.700 -0.021 0.000 0.966 450 T CA 1.882 63.951 62.100 -0.051 0.000 1.060 450 T CB 0.816 69.634 68.868 -0.084 0.000 0.927 450 T HN -0.682 7.449 8.240 -0.065 0.070 0.485 451 G N 7.206 116.001 108.800 -0.009 0.000 2.175 451 G HA2 -0.426 3.537 3.960 0.006 0.000 0.265 451 G HA3 -0.426 3.532 3.960 -0.002 0.000 0.265 451 G C -0.222 174.688 174.900 0.017 0.000 0.979 451 G CA 0.937 46.039 45.100 0.003 0.000 0.663 451 G HN 0.533 8.815 8.290 -0.013 0.000 0.533 452 R N -0.705 119.812 120.500 0.029 0.000 2.240 452 R HA -0.025 4.334 4.340 0.032 0.000 0.123 452 R C -0.959 175.376 176.300 0.058 0.000 0.659 452 R CA 0.248 56.374 56.100 0.043 0.000 1.732 452 R CB 1.118 31.453 30.300 0.058 0.000 0.775 452 R HN -0.777 7.434 8.270 0.026 0.074 0.653 453 K N -1.050 119.397 120.400 0.077 0.000 2.729 453 K HA 0.373 5.028 4.320 0.104 -0.273 0.269 453 K C -0.109 176.564 176.600 0.120 0.000 1.065 453 K CA -0.508 55.833 56.287 0.090 0.000 1.000 453 K CB 1.105 33.635 32.500 0.050 0.000 1.283 453 K HN -0.203 8.093 8.250 0.077 0.000 0.491 454 F N 4.899 124.855 119.950 0.009 0.000 2.333 454 F HA -0.292 4.241 4.527 0.011 0.000 0.300 454 F C -0.699 175.105 175.800 0.006 0.000 1.083 454 F CA 2.114 60.119 58.000 0.009 0.000 1.395 454 F CB 0.776 39.782 39.000 0.010 0.000 1.056 454 F HN 0.361 8.839 8.300 0.297 0.000 0.529 455 A N -3.602 119.277 122.820 0.099 0.000 1.429 455 A HA 0.014 4.310 4.320 -0.040 0.000 0.212 455 A C -2.104 175.501 177.584 0.034 0.000 1.863 455 A CA 0.582 52.637 52.037 0.030 0.000 1.494 455 A CB 1.641 20.683 19.000 0.071 0.000 1.413 455 A HN -0.064 8.127 8.150 0.143 0.045 0.338 456 N N -3.028 115.708 118.700 0.059 0.000 2.002 456 N HA 0.002 4.761 4.740 0.031 0.000 0.222 456 N C -1.943 173.595 175.510 0.047 0.000 1.396 456 N CA 0.173 53.248 53.050 0.041 0.000 0.725 456 N CB 1.018 39.524 38.487 0.031 0.000 1.183 456 N HN 0.032 8.465 8.380 0.088 0.000 0.540 457 R N -1.445 119.094 120.500 0.064 0.000 2.771 457 R HA 0.392 4.757 4.340 0.042 0.000 0.274 457 R C -1.638 174.698 176.300 0.060 0.000 0.987 457 R CA -1.189 54.944 56.100 0.055 0.000 0.908 457 R CB 2.258 32.591 30.300 0.054 0.000 1.213 457 R HN -0.434 7.888 8.270 0.086 0.000 0.468 458 V N 1.188 121.128 119.914 0.043 0.000 2.715 458 V HA 0.439 4.852 4.120 0.043 -0.268 0.299 458 V C 0.242 176.357 176.094 0.036 0.000 1.054 458 V CA -0.822 61.501 62.300 0.038 0.000 1.077 458 V CB 0.108 31.945 31.823 0.024 0.000 0.972 458 V HN 0.283 8.495 8.190 0.036 0.000 0.484 459 V N 4.889 124.823 119.914 0.035 0.000 2.370 459 V HA 0.061 4.457 4.120 0.009 -0.270 0.279 459 V C -0.787 175.305 176.094 -0.004 0.000 1.029 459 V CA -0.960 61.350 62.300 0.017 0.000 0.870 459 V CB 1.265 33.108 31.823 0.032 0.000 0.984 459 V HN -0.239 7.974 8.190 0.038 0.000 0.451 460 V N 9.139 129.047 119.914 -0.010 0.000 2.385 460 V HA 0.321 4.429 4.120 -0.019 0.000 0.269 460 V C -1.719 174.352 176.094 -0.037 0.000 1.043 460 V CA -1.660 60.630 62.300 -0.017 0.000 0.906 460 V CB 1.228 33.050 31.823 -0.002 0.000 0.995 460 V HN -0.080 8.106 8.190 -0.007 0.000 0.467 461 T N 7.212 121.729 114.554 -0.063 0.000 2.771 461 T HA 0.684 5.171 4.350 -0.094 -0.194 0.281 461 T C -0.622 174.010 174.700 -0.113 0.000 0.982 461 T CA -1.958 60.077 62.100 -0.107 0.000 0.978 461 T CB 0.907 69.676 68.868 -0.164 0.000 0.930 461 T HN 0.067 8.271 8.240 -0.059 0.000 0.447 462 K N 4.775 125.115 120.400 -0.100 0.000 2.507 462 K HA 0.321 4.610 4.320 -0.052 0.000 0.252 462 K C -0.935 175.640 176.600 -0.043 0.000 0.943 462 K CA -1.431 54.825 56.287 -0.051 0.000 0.808 462 K CB 1.957 34.462 32.500 0.009 0.000 1.142 462 K HN 0.104 8.298 8.250 -0.093 0.000 0.426 463 Y N 3.787 124.055 120.300 -0.053 0.000 2.745 463 Y HA -0.231 4.255 4.550 -0.107 0.000 0.335 463 Y C 0.313 176.191 175.900 -0.036 0.000 1.212 463 Y CA 1.652 59.704 58.100 -0.079 0.000 1.535 463 Y CB -0.355 38.031 38.460 -0.123 0.000 1.220 463 Y HN 0.192 8.507 8.280 0.060 0.000 0.531 464 C N 4.949 124.348 119.300 0.164 0.000 2.366 464 C HA 0.070 4.593 4.460 0.106 0.000 0.345 464 C C -1.762 173.285 174.990 0.093 0.000 1.209 464 C CA -1.918 57.162 59.018 0.103 0.000 2.050 464 C CB 3.371 31.141 27.740 0.051 0.000 2.359 464 C HN 0.553 8.783 8.230 0.156 0.094 0.527 465 D N 4.657 125.113 120.400 0.094 0.000 2.210 465 D HA 0.605 5.285 4.640 0.067 0.000 0.249 465 D C -0.603 175.776 176.300 0.132 0.000 1.078 465 D CA -1.443 52.612 54.000 0.091 0.000 0.875 465 D CB 1.273 42.128 40.800 0.092 0.000 1.175 465 D HN 0.501 8.928 8.370 0.095 0.000 0.440 466 P HA -0.182 4.438 4.420 0.333 0.000 0.223 466 P C 0.655 178.132 177.300 0.295 0.000 1.144 466 P CA 1.815 65.067 63.100 0.254 0.000 0.783 466 P CB 0.231 32.044 31.700 0.190 0.000 0.771 467 D N -0.437 120.068 120.400 0.175 0.000 2.096 467 D HA -0.266 4.449 4.640 0.125 0.000 0.200 467 D C 1.881 178.243 176.300 0.103 0.000 0.980 467 D CA 5.062 59.135 54.000 0.122 0.000 0.860 467 D CB -0.490 40.352 40.800 0.069 0.000 1.005 467 D HN 0.179 8.566 8.370 0.139 0.067 0.449 468 S N -0.468 115.270 115.700 0.065 0.000 2.399 468 S HA -0.278 4.176 4.470 -0.027 0.000 0.231 468 S C 1.666 176.268 174.600 0.003 0.000 1.022 468 S CA 2.788 60.991 58.200 0.004 0.000 0.983 468 S CB -0.887 62.296 63.200 -0.029 0.000 0.803 468 S HN -0.014 8.336 8.310 0.065 0.000 0.480 469 Y N 3.808 124.084 120.300 -0.041 0.000 2.053 469 Y HA -0.479 3.911 4.550 -0.268 0.000 0.277 469 Y C 1.815 177.705 175.900 -0.016 0.000 1.159 469 Y CA 3.463 61.497 58.100 -0.110 0.000 1.125 469 Y CB -0.356 38.066 38.460 -0.063 0.000 0.969 469 Y HN -0.394 7.989 8.280 0.208 0.022 0.492 470 H N -0.696 118.087 119.070 -0.478 0.000 2.457 470 H HA -0.229 3.820 4.556 -0.844 0.000 0.297 470 H C 1.733 176.903 175.328 -0.264 0.000 1.092 470 H CA 3.228 58.985 56.048 -0.485 0.000 1.309 470 H CB -0.006 29.669 29.762 -0.146 0.000 1.382 470 H HN -0.674 7.680 8.280 0.124 0.000 0.535 471 R N -3.100 117.377 120.500 -0.037 0.000 2.152 471 R HA -0.252 4.066 4.340 -0.036 0.000 0.232 471 R C -0.016 176.234 176.300 -0.082 0.000 1.117 471 R CA 1.237 57.303 56.100 -0.055 0.000 0.981 471 R CB 0.380 30.639 30.300 -0.068 0.000 0.870 471 R HN -0.678 7.451 8.270 -0.017 0.131 0.451 472 R N -3.547 116.879 120.500 -0.123 0.000 3.264 472 R HA -0.285 4.008 4.340 -0.078 0.000 0.251 472 R C -0.449 175.778 176.300 -0.123 0.000 0.971 472 R CA 1.004 57.058 56.100 -0.076 0.000 0.658 472 R CB -2.913 27.396 30.300 0.015 0.000 1.095 472 R HN -0.220 7.769 8.270 -0.179 0.173 0.443 473 D N -2.316 117.928 120.400 -0.260 0.000 2.350 473 D HA -0.202 4.281 4.640 -0.263 0.000 0.216 473 D C 0.270 176.227 176.300 -0.572 0.000 0.968 473 D CA 2.479 56.234 54.000 -0.408 0.000 0.894 473 D CB 0.322 40.804 40.800 -0.530 0.000 0.909 473 D HN -0.102 8.115 8.370 -0.255 0.000 0.520 474 F N -1.872 117.785 119.950 -0.488 0.000 2.140 474 F HA -0.072 4.003 4.527 -0.753 0.000 0.278 474 F C 0.282 175.741 175.800 -0.569 0.000 1.121 474 F CA 1.840 59.286 58.000 -0.924 0.000 1.139 474 F CB 0.304 38.293 39.000 -1.685 0.000 1.062 474 F HN 0.020 8.100 8.300 -0.259 0.065 0.501 475 W N 0.000 121.517 121.300 0.362 0.000 2.388 475 W HA 0.000 4.752 4.660 0.154 0.000 0.303 475 W CA 0.000 57.473 57.345 0.214 0.000 1.226 475 W CB 0.000 29.575 29.460 0.192 0.000 1.126 475 W HN 0.000 7.920 8.180 -0.434 0.000 0.535