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 1dqb_9_A DATA FIRST_RESID 1 DATA SEQUENCE HMEPVDPcFR ANcEYQcQPL NQTSYLcVcA EGFAPIPHEP HRcQMFcNQT DATA SEQUENCE AcPADcDPNT QAScEcPEGY ILDDGFIcTD IDE 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 1 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1 H C 0.000 175.299 175.328 -0.048 0.000 0.993 1 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 1 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 2 M N -0.269 119.382 119.600 0.086 0.000 2.603 2 M HA 0.213 4.693 4.480 0.000 0.000 0.380 2 M C -1.234 175.022 176.300 -0.073 0.000 1.158 2 M CA 0.115 55.412 55.300 -0.005 0.000 0.921 2 M CB 1.520 34.116 32.600 -0.006 0.000 1.417 2 M HN -0.154 8.185 8.290 0.081 0.000 0.523 3 E N 0.084 120.216 120.200 -0.114 0.000 2.336 3 E HA 0.466 4.706 4.350 -0.183 0.000 0.267 3 E C -1.060 175.438 176.600 -0.172 0.000 0.906 3 E CA -2.521 53.757 56.400 -0.204 0.000 0.781 3 E CB -0.200 29.259 29.700 -0.401 0.000 1.261 3 E HN -0.350 7.960 8.360 -0.083 0.000 0.436 4 P HA 0.024 4.375 4.420 -0.116 0.000 0.285 4 P C -0.980 176.218 177.300 -0.171 0.000 1.521 4 P CA -0.199 62.810 63.100 -0.152 0.000 0.792 4 P CB -1.423 30.191 31.700 -0.144 0.000 1.613 5 V N 0.027 119.826 119.914 -0.192 0.000 3.843 5 V HA -0.312 3.670 4.120 -0.393 -0.099 0.289 5 V C -0.046 175.961 176.094 -0.145 0.000 1.065 5 V CA 0.483 62.634 62.300 -0.247 0.000 1.079 5 V CB 1.274 32.968 31.823 -0.214 0.000 1.192 5 V HN -0.483 7.482 8.190 -0.171 0.123 0.464 6 D N 1.028 121.391 120.400 -0.061 0.000 2.419 6 D HA -0.120 4.404 4.640 -0.255 -0.037 0.236 6 D C -1.110 175.116 176.300 -0.123 0.000 1.165 6 D CA -0.285 53.632 54.000 -0.137 0.000 0.882 6 D CB -0.487 40.263 40.800 -0.082 0.000 1.201 6 D HN -0.128 8.274 8.370 0.054 0.000 0.443 7 P HA 0.009 4.334 4.420 -0.157 0.000 0.217 7 P C -0.859 176.036 177.300 -0.675 0.000 1.154 7 P CA 0.915 63.874 63.100 -0.235 0.000 0.841 7 P CB 0.511 32.141 31.700 -0.117 0.000 0.790 8 c N -1.096 117.167 118.600 -0.561 0.000 2.694 8 c HA 0.124 3.710 4.570 -1.641 0.000 0.517 8 c C -0.528 173.269 174.090 -0.489 0.000 1.184 8 c CA -2.481 53.408 56.329 -0.733 0.000 1.476 8 c CB -2.915 39.452 42.510 -0.238 0.000 1.743 8 c HN -0.076 7.963 8.230 -0.319 0.000 0.612 9 F N 5.129 124.569 119.950 -0.850 0.000 3.383 9 F HA -0.449 3.995 4.527 -0.328 -0.114 0.316 9 F C 0.225 175.897 175.800 -0.214 0.000 1.529 9 F CA 2.186 59.953 58.000 -0.390 0.000 1.323 9 F CB 0.066 38.949 39.000 -0.196 0.000 0.740 9 F HN -0.414 7.058 8.300 -1.144 0.142 0.689 10 R N 1.690 121.771 120.500 -0.698 0.000 2.515 10 R HA -0.013 4.142 4.340 -0.309 0.000 0.294 10 R C -1.077 175.205 176.300 -0.030 0.000 1.021 10 R CA -0.824 55.064 56.100 -0.353 0.000 1.081 10 R CB -0.877 29.138 30.300 -0.475 0.000 1.263 10 R HN 0.202 7.372 8.270 -1.833 0.000 0.557 11 A N -0.276 122.651 122.820 0.178 0.000 1.984 11 A HA -0.326 4.219 4.320 0.375 0.000 0.335 11 A C -1.195 176.432 177.584 0.072 0.000 0.768 11 A CA 1.096 53.279 52.037 0.244 0.000 1.493 11 A CB -0.180 18.979 19.000 0.265 0.000 0.622 11 A HN -0.118 8.118 8.150 0.279 0.082 0.227 12 N N 2.258 120.968 118.700 0.017 0.000 3.044 12 N HA 0.101 4.825 4.740 -0.026 0.000 0.254 12 N C -0.041 175.350 175.510 -0.198 0.000 1.253 12 N CA -1.582 51.426 53.050 -0.070 0.000 0.944 12 N CB -0.065 38.364 38.487 -0.098 0.000 1.217 12 N HN -0.161 8.239 8.380 0.033 0.000 0.498 13 c N 2.647 121.238 118.600 -0.014 0.000 0.810 13 c HA -0.254 4.446 4.570 0.216 0.000 0.531 13 c C 1.114 175.268 174.090 0.107 0.000 1.254 13 c CA 1.051 57.445 56.329 0.108 0.000 1.950 13 c CB -2.698 39.869 42.510 0.094 0.000 3.471 13 c HN 0.155 8.417 8.230 0.053 0.000 0.578 14 E N 7.668 128.028 120.200 0.266 0.000 2.028 14 E HA -0.403 4.040 4.350 0.153 0.000 0.217 14 E C 0.255 176.963 176.600 0.181 0.000 1.039 14 E CA 2.407 58.933 56.400 0.210 0.000 0.882 14 E CB -0.003 29.828 29.700 0.218 0.000 0.794 14 E HN 0.438 9.118 8.360 0.534 0.000 0.488 15 Y N -0.686 119.618 120.300 0.007 0.000 3.033 15 Y HA -0.157 4.375 4.550 -0.030 0.000 0.525 15 Y C -0.095 175.819 175.900 0.022 0.000 1.426 15 Y CA 1.394 59.488 58.100 -0.010 0.000 2.227 15 Y CB 0.523 38.965 38.460 -0.029 0.000 1.775 15 Y HN -0.543 7.893 8.280 0.261 0.000 0.675 16 Q N -3.912 115.806 119.800 -0.137 0.000 3.067 16 Q HA 0.165 4.446 4.340 -0.098 0.000 0.200 16 Q C -1.226 174.790 176.000 0.026 0.000 1.068 16 Q CA -1.421 54.289 55.803 -0.155 0.000 0.800 16 Q CB 2.591 31.114 28.738 -0.357 0.000 2.832 16 Q HN -0.157 8.058 8.270 -0.092 0.000 0.405 17 c N -1.347 117.259 118.600 0.010 0.000 2.411 17 c HA 0.611 5.473 4.570 0.142 -0.206 0.330 17 c C -0.208 173.933 174.090 0.085 0.000 1.224 17 c CA -1.378 55.004 56.329 0.088 0.000 1.770 17 c CB 1.370 43.925 42.510 0.075 0.000 2.297 17 c HN 0.289 8.481 8.230 -0.062 0.000 0.507 18 Q N 3.348 123.220 119.800 0.120 0.000 2.259 18 Q HA 0.388 4.777 4.340 0.082 0.000 0.246 18 Q C -2.234 173.867 176.000 0.169 0.000 0.920 18 Q CA -2.869 53.002 55.803 0.112 0.000 0.895 18 Q CB 1.128 29.925 28.738 0.099 0.000 1.220 18 Q HN 0.017 8.267 8.270 0.132 0.099 0.439 19 P HA 0.159 4.748 4.420 0.282 0.000 0.277 19 P C -0.481 176.888 177.300 0.116 0.000 1.354 19 P CA -0.049 63.143 63.100 0.154 0.000 0.891 19 P CB -0.788 30.956 31.700 0.074 0.000 1.058 20 L N 0.376 121.676 121.223 0.128 0.000 2.756 20 L HA -0.508 3.913 4.340 0.100 -0.021 0.430 20 L C 0.096 177.004 176.870 0.064 0.000 0.699 20 L CA 1.183 56.094 54.840 0.120 0.000 3.148 20 L CB -1.196 40.973 42.059 0.182 0.000 0.671 20 L HN 0.136 8.434 8.230 0.113 0.000 0.752 21 N N -0.424 118.310 118.700 0.058 0.000 1.111 21 N HA -0.438 4.323 4.740 0.036 0.000 0.131 21 N C 0.433 175.959 175.510 0.028 0.000 0.608 21 N CA 2.479 55.552 53.050 0.040 0.000 0.899 21 N CB -1.589 36.923 38.487 0.041 0.000 1.303 21 N HN -0.189 8.068 8.380 0.073 0.167 0.543 22 Q N -0.507 119.305 119.800 0.020 0.000 2.050 22 Q HA -0.030 4.316 4.340 0.010 0.000 0.202 22 Q C 0.367 176.371 176.000 0.007 0.000 0.980 22 Q CA 2.364 58.173 55.803 0.011 0.000 0.840 22 Q CB -0.065 28.675 28.738 0.004 0.000 0.898 22 Q HN 0.450 8.732 8.270 0.021 0.000 0.424 23 T N -4.346 110.215 114.554 0.011 0.000 2.915 23 T HA -0.143 4.195 4.350 -0.020 0.000 0.269 23 T C 0.100 174.780 174.700 -0.034 0.000 1.071 23 T CA 0.762 62.855 62.100 -0.012 0.000 1.132 23 T CB -0.156 68.708 68.868 -0.006 0.000 0.878 23 T HN -0.363 7.798 8.240 0.025 0.094 0.479 24 S N 1.750 117.449 115.700 -0.003 0.000 3.517 24 S HA -0.388 4.172 4.470 0.086 -0.039 0.856 24 S C -0.358 174.166 174.600 -0.126 0.000 1.185 24 S CA 0.892 59.093 58.200 0.002 0.000 0.946 24 S CB 0.260 63.449 63.200 -0.020 0.000 0.834 24 S HN -0.026 8.071 8.310 0.022 0.227 0.279 25 Y N -0.309 119.993 120.300 0.003 0.000 2.683 25 Y HA -0.171 4.517 4.550 0.015 -0.129 0.340 25 Y C -1.545 174.370 175.900 0.024 0.000 1.245 25 Y CA -0.164 57.945 58.100 0.015 0.000 1.485 25 Y CB 0.331 38.804 38.460 0.022 0.000 1.328 25 Y HN -0.073 8.394 8.280 0.311 0.000 0.603 26 L N -1.129 120.176 121.223 0.135 0.000 2.235 26 L HA 0.460 4.773 4.340 -0.044 0.000 0.260 26 L C -1.493 175.454 176.870 0.128 0.000 1.025 26 L CA -1.895 52.976 54.840 0.051 0.000 0.836 26 L CB 3.584 45.668 42.059 0.041 0.000 1.395 26 L HN -0.120 8.135 8.230 0.204 0.097 0.443 27 c N -1.185 117.485 118.600 0.116 0.000 2.547 27 c HA 0.517 5.367 4.570 0.163 -0.182 0.313 27 c C 0.441 174.629 174.090 0.163 0.000 1.191 27 c CA -0.760 55.665 56.329 0.161 0.000 1.474 27 c CB 2.131 44.770 42.510 0.215 0.000 2.081 27 c HN 0.149 8.429 8.230 0.083 0.000 0.476 28 V N 3.101 123.139 119.914 0.207 0.000 2.951 28 V HA -0.168 4.052 4.120 0.166 0.000 0.255 28 V C 0.415 176.648 176.094 0.231 0.000 1.088 28 V CA 1.387 63.822 62.300 0.225 0.000 1.109 28 V CB 0.016 32.017 31.823 0.296 0.000 0.724 28 V HN 0.748 8.974 8.190 0.224 0.098 0.471 29 c N -1.983 116.757 118.600 0.233 0.000 2.991 29 c HA -0.247 4.398 4.570 0.126 0.000 0.369 29 c C 0.570 174.721 174.090 0.102 0.000 1.260 29 c CA 0.616 57.016 56.329 0.118 0.000 1.826 29 c CB 0.304 42.841 42.510 0.044 0.000 2.487 29 c HN -0.195 8.077 8.230 0.226 0.093 0.715 30 A N 1.773 124.555 122.820 -0.064 0.000 2.897 30 A HA -0.131 4.079 4.320 -0.182 0.000 0.287 30 A C -0.228 177.531 177.584 0.292 0.000 1.748 30 A CA -0.055 51.970 52.037 -0.019 0.000 1.397 30 A CB -0.880 18.009 19.000 -0.184 0.000 1.049 30 A HN 0.266 8.186 8.150 -0.384 0.000 0.592 31 E N 3.226 123.527 120.200 0.168 0.000 2.598 31 E HA -0.299 4.302 4.350 0.190 -0.137 0.273 31 E C 1.202 177.872 176.600 0.115 0.000 1.029 31 E CA 1.218 57.714 56.400 0.161 0.000 0.985 31 E CB 0.563 30.328 29.700 0.108 0.000 0.988 31 E HN -0.182 8.249 8.360 0.118 0.000 0.460 32 G N 2.290 111.145 108.800 0.091 0.000 2.366 32 G HA2 -0.333 3.681 3.960 0.068 0.000 0.299 32 G HA3 -0.333 3.643 3.960 -0.102 -0.078 0.299 32 G C -1.566 173.185 174.900 -0.250 0.000 1.020 32 G CA 0.367 45.451 45.100 -0.026 0.000 1.026 32 G HN 0.551 8.912 8.290 0.118 0.000 0.512 33 F N -0.774 119.202 119.950 0.044 0.000 2.513 33 F HA 0.283 4.945 4.527 0.110 -0.069 0.358 33 F C -1.980 173.868 175.800 0.081 0.000 1.118 33 F CA -1.510 56.532 58.000 0.070 0.000 1.037 33 F CB 1.154 40.168 39.000 0.024 0.000 1.276 33 F HN -1.052 7.452 8.300 0.433 0.056 0.446 34 A N 4.172 127.165 122.820 0.289 0.000 2.550 34 A HA 0.360 4.743 4.320 0.104 0.000 0.282 34 A C -2.642 174.867 177.584 -0.124 0.000 1.071 34 A CA -2.580 49.532 52.037 0.126 0.000 0.838 34 A CB 1.782 20.855 19.000 0.122 0.000 1.361 34 A HN -0.152 8.253 8.150 0.373 -0.032 0.408 35 P HA 0.012 4.625 4.420 0.038 -0.171 0.268 35 P C -0.465 176.802 177.300 -0.055 0.000 1.208 35 P CA -1.097 61.947 63.100 -0.093 0.000 0.777 35 P CB 0.877 32.501 31.700 -0.126 0.000 0.875 36 I N 1.858 122.523 120.570 0.159 0.000 3.423 36 I HA -0.404 3.965 4.170 0.332 0.000 0.296 36 I C -1.627 174.535 176.117 0.075 0.000 1.253 36 I CA -0.218 61.192 61.300 0.184 0.000 1.374 36 I CB -0.284 37.787 38.000 0.119 0.000 1.317 36 I HN -0.207 8.188 8.210 0.177 -0.079 0.588 37 P HA -0.181 4.244 4.420 0.010 0.000 0.291 37 P C -1.182 176.158 177.300 0.066 0.000 1.855 37 P CA 0.505 63.604 63.100 -0.002 0.000 1.607 37 P CB 0.243 31.883 31.700 -0.100 0.000 0.655 38 H N -2.969 116.089 119.070 -0.020 0.000 2.366 38 H HA -0.426 4.117 4.556 -0.023 0.000 0.143 38 H C -0.063 175.229 175.328 -0.060 0.000 0.928 38 H CA 0.821 56.852 56.048 -0.029 0.000 1.758 38 H CB -0.477 29.279 29.762 -0.011 0.000 2.234 38 H HN -0.152 7.892 8.280 -0.392 0.000 1.054 39 E N -0.541 119.707 120.200 0.080 0.000 2.653 39 E HA -0.095 4.269 4.350 0.023 0.000 0.264 39 E C -0.606 175.987 176.600 -0.012 0.000 0.949 39 E CA -0.371 56.019 56.400 -0.017 0.000 0.953 39 E CB -0.510 29.179 29.700 -0.018 0.000 0.925 39 E HN 0.236 8.543 8.360 -0.088 0.000 0.475 40 P HA -0.002 4.403 4.420 -0.024 0.000 0.232 40 P C -1.789 175.590 177.300 0.132 0.000 1.738 40 P CA 0.473 63.585 63.100 0.020 0.000 0.948 40 P CB -0.779 30.904 31.700 -0.028 0.000 1.943 41 H N -5.908 113.142 119.070 -0.032 0.000 3.067 41 H HA 0.105 4.649 4.556 -0.020 0.000 0.241 41 H C -0.061 175.282 175.328 0.026 0.000 0.961 41 H CA -0.735 55.310 56.048 -0.006 0.000 1.123 41 H CB 0.832 30.601 29.762 0.012 0.000 1.448 41 H HN -0.242 7.997 8.280 0.070 0.083 0.457 42 R N 0.795 121.029 120.500 -0.443 0.000 2.863 42 R HA -0.127 3.771 4.340 -0.736 0.000 0.273 42 R C -0.925 175.324 176.300 -0.086 0.000 1.057 42 R CA 1.094 56.883 56.100 -0.518 0.000 1.191 42 R CB 0.936 30.967 30.300 -0.449 0.000 1.104 42 R HN -0.397 7.468 8.270 -0.496 0.108 0.519 43 c N -3.654 114.940 118.600 -0.009 0.000 2.369 43 c HA 0.381 5.073 4.570 0.203 0.000 0.322 43 c C -0.862 173.343 174.090 0.191 0.000 1.258 43 c CA -2.332 54.084 56.329 0.145 0.000 1.487 43 c CB 0.943 43.504 42.510 0.085 0.000 2.165 43 c HN 0.422 8.760 8.230 -0.022 -0.121 0.483 44 Q N 6.162 126.132 119.800 0.283 0.000 3.402 44 Q HA 0.135 4.685 4.340 0.349 0.000 0.196 44 Q C -0.987 175.148 176.000 0.225 0.000 0.825 44 Q CA -0.443 55.520 55.803 0.268 0.000 0.814 44 Q CB 1.526 30.356 28.738 0.153 0.000 1.454 44 Q HN 0.128 8.570 8.270 0.287 0.000 0.460 45 M N -0.452 119.278 119.600 0.215 0.000 7.243 45 M HA -0.470 3.991 4.480 -0.239 -0.125 0.089 45 M C -0.562 175.878 176.300 0.233 0.000 0.492 45 M CA 2.925 58.228 55.300 0.006 0.000 1.297 45 M CB 0.120 32.602 32.600 -0.196 0.000 0.422 45 M HN -0.318 8.114 8.290 0.236 0.000 0.155 46 F N -2.456 117.462 119.950 -0.054 0.000 2.623 46 F HA 0.189 4.705 4.527 -0.018 0.000 0.361 46 F C 0.934 176.693 175.800 -0.067 0.000 1.469 46 F CA -1.301 56.678 58.000 -0.034 0.000 1.126 46 F CB -0.687 38.313 39.000 -0.000 0.000 1.221 46 F HN -0.191 8.217 8.300 0.149 -0.019 0.536 47 c N 2.622 121.057 118.600 -0.273 0.000 2.175 47 c HA -0.559 3.854 4.570 -0.262 0.000 0.224 47 c C -0.001 173.977 174.090 -0.188 0.000 1.025 47 c CA 2.501 58.679 56.329 -0.252 0.000 1.852 47 c CB -0.414 41.949 42.510 -0.244 0.000 1.661 47 c HN 0.502 8.597 8.230 -0.225 0.000 0.367 48 N N -2.609 115.952 118.700 -0.233 0.000 6.799 48 N HA -0.483 4.182 4.740 -0.125 0.000 0.418 48 N C -2.072 173.402 175.510 -0.060 0.000 0.942 48 N CA 0.762 53.756 53.050 -0.094 0.000 1.476 48 N CB 0.180 38.730 38.487 0.105 0.000 0.802 48 N HN 0.123 8.292 8.380 -0.352 0.000 0.350 49 Q N -3.568 116.226 119.800 -0.011 0.000 3.239 49 Q HA -0.270 4.070 4.340 0.001 0.000 0.033 49 Q C -1.468 174.510 176.000 -0.037 0.000 1.716 49 Q CA 1.645 57.438 55.803 -0.016 0.000 0.235 49 Q CB 1.111 29.837 28.738 -0.020 0.000 0.709 49 Q HN 0.189 8.476 8.270 0.029 0.000 0.324 50 T N -0.460 114.079 114.554 -0.025 0.000 2.847 50 T HA 0.074 4.398 4.350 -0.042 0.000 0.279 50 T C 0.155 174.839 174.700 -0.027 0.000 0.984 50 T CA -0.536 61.545 62.100 -0.030 0.000 0.988 50 T CB 0.642 69.497 68.868 -0.022 0.000 1.040 50 T HN 0.024 8.255 8.240 -0.014 0.000 0.528 51 A N 1.891 124.693 122.820 -0.029 0.000 2.238 51 A HA -0.084 4.211 4.320 -0.040 0.000 0.426 51 A C -0.381 177.170 177.584 -0.055 0.000 1.299 51 A CA 0.966 52.980 52.037 -0.039 0.000 1.251 51 A CB 0.454 19.434 19.000 -0.034 0.000 1.155 51 A HN 0.268 8.405 8.150 -0.023 0.000 0.565 52 c N -1.247 117.314 118.600 -0.065 0.000 2.598 52 c HA 0.234 4.758 4.570 -0.076 0.000 0.291 52 c C -1.387 172.673 174.090 -0.050 0.000 1.437 52 c CA -0.437 55.849 56.329 -0.072 0.000 1.864 52 c CB -1.971 40.482 42.510 -0.096 0.000 2.068 52 c HN 0.221 8.411 8.230 -0.067 0.000 0.618 53 P HA -0.186 4.206 4.420 -0.047 0.000 0.276 53 P C -0.770 176.517 177.300 -0.022 0.000 1.264 53 P CA -0.352 62.725 63.100 -0.037 0.000 0.815 53 P CB 0.360 32.041 31.700 -0.031 0.000 1.121 54 A N -1.704 121.112 122.820 -0.007 0.000 2.139 54 A HA -0.344 3.991 4.320 0.026 0.000 0.536 54 A C 0.490 178.082 177.584 0.013 0.000 1.345 54 A CA 0.495 52.542 52.037 0.017 0.000 1.529 54 A CB 0.035 19.055 19.000 0.033 0.000 1.193 54 A HN 0.000 8.144 8.150 -0.011 0.000 0.612 55 D N -3.678 116.738 120.400 0.027 0.000 2.706 55 D HA -0.449 4.213 4.640 0.037 0.000 0.230 55 D C -0.682 175.629 176.300 0.019 0.000 1.184 55 D CA 0.694 54.709 54.000 0.025 0.000 0.628 55 D CB -1.243 39.566 40.800 0.015 0.000 1.019 55 D HN 0.067 8.459 8.370 0.037 0.000 0.415 56 c N -2.901 115.713 118.600 0.024 0.000 2.935 56 c HA -0.230 4.346 4.570 0.010 0.000 0.316 56 c C 0.919 175.021 174.090 0.021 0.000 1.364 56 c CA -0.309 56.032 56.329 0.020 0.000 1.917 56 c CB 0.019 42.546 42.510 0.028 0.000 2.288 56 c HN 0.152 8.345 8.230 0.028 0.054 0.720 57 D N -0.013 120.397 120.400 0.017 0.000 2.329 57 D HA 0.159 4.807 4.640 0.014 0.000 0.246 57 D C -1.420 174.886 176.300 0.010 0.000 1.111 57 D CA -1.756 52.253 54.000 0.014 0.000 0.941 57 D CB -0.017 40.790 40.800 0.012 0.000 1.169 57 D HN -0.116 8.263 8.370 0.015 0.000 0.441 58 P HA -0.088 4.309 4.420 -0.038 0.000 0.212 58 P C 0.003 177.291 177.300 -0.020 0.000 1.180 58 P CA 1.904 64.992 63.100 -0.020 0.000 0.906 58 P CB 0.739 32.428 31.700 -0.018 0.000 0.782 59 N N -5.077 113.617 118.700 -0.009 0.000 2.402 59 N HA -0.077 4.652 4.740 -0.018 0.000 0.174 59 N C 0.815 176.323 175.510 -0.003 0.000 1.027 59 N CA 1.581 54.625 53.050 -0.009 0.000 0.891 59 N CB 0.519 39.003 38.487 -0.005 0.000 1.016 59 N HN -0.095 8.254 8.380 -0.002 0.029 0.439 60 T N -1.908 112.648 114.554 0.005 0.000 2.925 60 T HA -0.088 4.267 4.350 0.009 0.000 0.245 60 T C 0.126 174.835 174.700 0.015 0.000 1.025 60 T CA 2.147 64.253 62.100 0.010 0.000 1.149 60 T CB 0.848 69.723 68.868 0.013 0.000 0.866 60 T HN -0.223 8.239 8.240 0.004 -0.219 0.437 61 Q N -0.069 119.743 119.800 0.022 0.000 2.199 61 Q HA 0.036 4.394 4.340 0.031 0.000 0.232 61 Q C -0.399 175.624 176.000 0.039 0.000 0.969 61 Q CA -0.846 54.980 55.803 0.038 0.000 0.925 61 Q CB 1.183 29.955 28.738 0.057 0.000 1.198 61 Q HN -0.404 8.238 8.270 0.018 -0.360 0.494 62 A N 1.620 124.483 122.820 0.072 0.000 2.947 62 A HA -0.352 4.003 4.320 0.059 0.000 0.212 62 A C -0.815 176.820 177.584 0.086 0.000 0.963 62 A CA 2.658 54.767 52.037 0.120 0.000 1.102 62 A CB -0.305 18.909 19.000 0.356 0.000 0.676 62 A HN 0.362 8.548 8.150 0.060 0.000 0.518 63 S N -5.886 109.888 115.700 0.122 0.000 1.243 63 S HA -0.155 4.341 4.470 0.043 0.000 0.253 63 S C -1.240 173.378 174.600 0.028 0.000 0.642 63 S CA 1.517 59.749 58.200 0.054 0.000 0.990 63 S CB -0.522 62.699 63.200 0.035 0.000 0.974 63 S HN 0.064 8.509 8.310 0.224 0.000 0.486 64 c N 1.564 120.202 118.600 0.063 0.000 2.364 64 c HA 0.356 4.969 4.570 0.072 0.000 0.405 64 c C 0.690 174.870 174.090 0.149 0.000 1.122 64 c CA -1.320 55.077 56.329 0.114 0.000 1.601 64 c CB -2.370 40.272 42.510 0.220 0.000 1.601 64 c HN 0.364 8.529 8.230 0.057 0.099 0.509 65 E N 1.281 121.526 120.200 0.074 0.000 2.007 65 E HA -0.315 4.229 4.350 0.197 -0.076 0.194 65 E C -0.319 176.414 176.600 0.222 0.000 0.999 65 E CA 2.624 59.108 56.400 0.139 0.000 0.811 65 E CB 0.230 29.858 29.700 -0.121 0.000 0.762 65 E HN 0.603 8.961 8.360 -0.005 0.000 0.450 66 c N -2.370 116.341 118.600 0.184 0.000 2.091 66 c HA 0.051 4.744 4.570 0.205 0.000 0.218 66 c C -1.315 172.926 174.090 0.252 0.000 2.898 66 c CA -1.602 54.842 56.329 0.192 0.000 1.706 66 c CB -1.798 40.792 42.510 0.134 0.000 1.875 66 c HN 0.008 8.302 8.230 0.107 0.000 0.480 67 P HA 0.084 4.583 4.420 0.132 0.000 0.297 67 P C -1.064 176.335 177.300 0.164 0.000 1.307 67 P CA -1.715 61.485 63.100 0.166 0.000 0.773 67 P CB 1.110 32.899 31.700 0.148 0.000 1.265 68 E N -0.094 120.145 120.200 0.064 0.000 2.126 68 E HA -0.362 4.037 4.350 0.082 0.000 0.261 68 E C 0.979 177.664 176.600 0.142 0.000 1.180 68 E CA 1.228 57.661 56.400 0.056 0.000 1.055 68 E CB -2.071 27.599 29.700 -0.050 0.000 1.088 68 E HN 0.464 8.837 8.360 0.022 0.000 0.444 69 G N 2.687 111.627 108.800 0.234 0.000 5.219 69 G HA2 -0.493 3.650 3.960 0.305 0.000 0.267 69 G HA3 -0.493 3.652 3.960 0.308 0.000 0.267 69 G C -1.412 173.661 174.900 0.288 0.000 1.495 69 G CA 0.217 45.490 45.100 0.288 0.000 0.988 69 G HN -0.029 8.421 8.290 0.236 -0.019 0.707 70 Y N 1.673 122.012 120.300 0.065 0.000 2.736 70 Y HA -0.220 4.542 4.550 0.038 -0.190 0.507 70 Y C 0.334 176.212 175.900 -0.037 0.000 1.225 70 Y CA 0.805 58.914 58.100 0.016 0.000 2.127 70 Y CB 0.305 38.766 38.460 0.003 0.000 1.703 70 Y HN -0.072 8.414 8.280 0.300 -0.026 0.747 71 I N -1.729 118.708 120.570 -0.222 0.000 3.856 71 I HA 0.045 4.096 4.170 -0.199 0.000 0.333 71 I C -0.828 175.091 176.117 -0.330 0.000 1.525 71 I CA -0.914 60.193 61.300 -0.321 0.000 1.173 71 I CB -1.626 36.147 38.000 -0.379 0.000 1.175 71 I HN -0.034 7.506 8.210 -1.117 0.000 0.424 72 L N 0.471 121.583 121.223 -0.184 0.000 1.129 72 L HA -0.286 4.045 4.340 -0.014 0.000 0.369 72 L C -1.922 174.852 176.870 -0.160 0.000 1.005 72 L CA 0.913 55.695 54.840 -0.097 0.000 1.201 72 L CB 1.149 43.134 42.059 -0.123 0.000 0.072 72 L HN -0.430 7.710 8.230 -0.150 0.000 0.259 73 D N 4.069 124.394 120.400 -0.125 0.000 2.333 73 D HA -0.011 4.545 4.640 -0.140 0.000 0.225 73 D C -1.492 174.757 176.300 -0.085 0.000 1.345 73 D CA -0.156 53.776 54.000 -0.113 0.000 0.971 73 D CB 1.028 41.772 40.800 -0.093 0.000 1.451 73 D HN -0.040 8.275 8.370 -0.093 0.000 0.561 74 D N 3.134 123.476 120.400 -0.098 0.000 4.844 74 D HA -0.261 4.344 4.640 -0.058 0.000 0.239 74 D C -0.686 175.598 176.300 -0.026 0.000 1.115 74 D CA 1.351 55.316 54.000 -0.058 0.000 1.241 74 D CB 0.327 41.100 40.800 -0.046 0.000 0.748 74 D HN 0.205 8.500 8.370 -0.125 0.000 0.368 75 G N -1.610 107.193 108.800 0.006 0.000 3.969 75 G HA2 0.153 4.038 3.960 -0.125 0.000 0.291 75 G HA3 0.153 4.110 3.960 -0.005 0.000 0.291 75 G C -1.148 173.771 174.900 0.031 0.000 1.016 75 G CA 0.203 45.280 45.100 -0.037 0.000 0.819 75 G HN 0.479 8.792 8.290 0.038 0.000 0.493 76 F N -2.307 117.646 119.950 0.005 0.000 2.779 76 F HA 0.075 4.616 4.527 0.024 0.000 0.345 76 F C -1.625 174.185 175.800 0.018 0.000 1.270 76 F CA -1.030 56.981 58.000 0.019 0.000 1.074 76 F CB 1.711 40.727 39.000 0.027 0.000 1.268 76 F HN -0.374 7.944 8.300 0.136 0.063 0.508 77 I N -0.907 119.723 120.570 0.100 0.000 2.590 77 I HA -0.132 4.087 4.170 0.081 0.000 0.167 77 I C -0.917 175.230 176.117 0.051 0.000 1.434 77 I CA -0.684 60.655 61.300 0.064 0.000 0.559 77 I CB 0.921 38.926 38.000 0.009 0.000 1.902 77 I HN -0.522 7.784 8.210 0.041 -0.070 1.069 78 c N -1.508 117.086 118.600 -0.011 0.000 2.756 78 c HA 0.348 4.931 4.570 0.023 0.000 0.318 78 c C -1.290 172.776 174.090 -0.039 0.000 1.888 78 c CA -0.730 55.590 56.329 -0.015 0.000 2.168 78 c CB 1.318 43.800 42.510 -0.045 0.000 1.758 78 c HN 0.252 8.456 8.230 -0.043 0.000 0.722 79 T N 0.386 114.896 114.554 -0.074 0.000 4.252 79 T HA 0.105 4.417 4.350 -0.063 0.000 0.395 79 T C -2.050 172.587 174.700 -0.105 0.000 1.131 79 T CA -0.020 62.033 62.100 -0.079 0.000 1.087 79 T CB 1.861 70.683 68.868 -0.077 0.000 1.218 79 T HN -0.383 7.799 8.240 -0.096 0.000 0.470 80 D N 5.739 126.087 120.400 -0.086 0.000 3.146 80 D HA -0.404 4.186 4.640 -0.082 0.000 0.205 80 D C -0.014 176.238 176.300 -0.081 0.000 1.060 80 D CA 1.434 55.387 54.000 -0.077 0.000 0.765 80 D CB 0.188 40.954 40.800 -0.057 0.000 1.160 80 D HN 0.181 8.505 8.370 -0.077 0.000 0.523 81 I N 1.888 122.407 120.570 -0.085 0.000 4.517 81 I HA -0.553 3.577 4.170 -0.066 0.000 0.093 81 I C -0.471 175.613 176.117 -0.054 0.000 0.826 81 I CA 1.687 62.948 61.300 -0.064 0.000 0.778 81 I CB -1.050 36.918 38.000 -0.054 0.000 0.814 81 I HN 0.251 8.398 8.210 -0.104 0.000 0.457 82 D N 5.341 125.715 120.400 -0.043 0.000 2.600 82 D HA -0.062 4.555 4.640 -0.038 0.000 0.226 82 D C -1.421 174.857 176.300 -0.037 0.000 1.119 82 D CA 0.657 54.634 54.000 -0.037 0.000 1.051 82 D CB -0.565 40.217 40.800 -0.031 0.000 1.106 82 D HN -0.012 8.334 8.370 -0.041 0.000 0.491 83 E N 0.000 120.175 120.200 -0.042 0.000 2.725 83 E HA 0.000 4.316 4.350 -0.040 0.010 0.291 83 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 83 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 83 E HN 0.000 8.700 8.360 -0.045 -0.367 0.440