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 2k4j_1_A DATA FIRST_RESID 11 DATA SEQUENCE GSEEVSEPGD ANIFRVDKDS REVYMHEKKL DLTRAEYEIL SLLISKKGYV DATA SEQUENCE FSRESIAIES ESINPESSNK SIDVIIGRLR SKIEKNPKQP QYIISVRGIG DATA SEQUENCE YKLEY 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.900 174.900 -0.000 0.000 0.946 11 G CA 0.000 45.100 45.100 0.000 0.000 0.502 12 S N -0.277 115.423 115.700 -0.000 0.000 2.587 12 S HA 0.156 4.625 4.470 -0.001 0.000 0.269 12 S C -1.229 173.370 174.600 -0.001 0.000 1.154 12 S CA -0.598 57.601 58.200 -0.000 0.000 0.824 12 S CB 2.165 65.365 63.200 -0.000 0.000 1.118 12 S HN -0.108 8.202 8.310 0.000 0.000 0.462 13 E N 1.593 121.792 120.200 -0.001 0.000 2.319 13 E HA 0.116 4.465 4.350 -0.002 0.000 0.268 13 E C -0.108 176.491 176.600 -0.002 0.000 1.050 13 E CA -0.239 56.160 56.400 -0.002 0.000 0.878 13 E CB 0.417 30.115 29.700 -0.003 0.000 1.066 13 E HN 0.145 8.504 8.360 -0.001 0.000 0.406 14 E N 0.868 121.067 120.200 -0.002 0.000 2.422 14 E HA -0.110 4.240 4.350 -0.001 0.000 0.260 14 E C 0.965 177.563 176.600 -0.003 0.000 1.108 14 E CA 0.054 56.453 56.400 -0.002 0.000 0.943 14 E CB 0.489 30.187 29.700 -0.002 0.000 0.961 14 E HN 0.110 8.468 8.360 -0.002 0.000 0.443 15 V N -1.883 118.030 119.914 -0.002 0.000 3.510 15 V HA 0.031 4.150 4.120 -0.002 0.000 0.270 15 V C -0.568 175.524 176.094 -0.005 0.000 1.201 15 V CA 1.483 63.782 62.300 -0.002 0.000 1.166 15 V CB 0.191 32.014 31.823 -0.001 0.000 0.825 15 V HN 0.095 8.284 8.190 -0.001 0.000 0.484 16 S N -2.766 112.929 115.700 -0.008 0.000 2.801 16 S HA 0.081 4.543 4.470 -0.013 0.000 0.236 16 S C -1.064 173.523 174.600 -0.022 0.000 0.852 16 S CA -0.780 57.412 58.200 -0.013 0.000 1.089 16 S CB 0.068 63.262 63.200 -0.011 0.000 1.376 16 S HN -0.535 7.686 8.310 -0.007 0.085 0.470 17 E N 2.980 123.168 120.200 -0.021 0.000 2.413 17 E HA -0.021 4.315 4.350 -0.022 0.000 0.263 17 E C -1.263 175.310 176.600 -0.045 0.000 1.015 17 E CA -1.134 55.250 56.400 -0.026 0.000 0.916 17 E CB 0.151 29.839 29.700 -0.020 0.000 0.947 17 E HN 0.096 8.447 8.360 -0.015 0.000 0.440 18 P HA -0.025 4.377 4.420 -0.123 -0.056 0.274 18 P C -0.838 176.414 177.300 -0.081 0.000 1.256 18 P CA -0.509 62.533 63.100 -0.097 0.000 0.795 18 P CB 0.841 32.472 31.700 -0.116 0.000 1.038 19 G N -2.489 106.251 108.800 -0.100 0.000 2.818 19 G HA2 0.360 4.282 3.960 -0.064 0.000 0.286 19 G HA3 0.360 4.286 3.960 -0.056 0.000 0.286 19 G C -2.787 172.054 174.900 -0.099 0.000 1.364 19 G CA -0.569 44.485 45.100 -0.077 0.000 0.938 19 G HN 0.090 8.294 8.290 -0.143 0.000 0.490 20 D N -3.302 117.035 120.400 -0.104 0.000 2.653 20 D HA 0.088 4.620 4.640 -0.181 0.000 0.258 20 D C -1.966 174.182 176.300 -0.255 0.000 1.252 20 D CA -0.685 53.212 54.000 -0.172 0.000 0.777 20 D CB 3.136 43.851 40.800 -0.142 0.000 1.339 20 D HN 0.019 8.337 8.370 -0.088 0.000 0.422 21 A N -0.717 121.799 122.820 -0.507 0.000 2.466 21 A HA 0.306 4.424 4.320 -0.337 0.000 0.284 21 A C -0.727 176.401 177.584 -0.761 0.000 1.049 21 A CA -0.393 51.287 52.037 -0.595 0.000 0.760 21 A CB 1.982 20.629 19.000 -0.588 0.000 1.274 21 A HN 0.539 8.312 8.150 -0.628 0.000 0.412 22 N N 4.336 122.819 118.700 -0.361 0.000 2.394 22 N HA -0.506 4.147 4.740 -0.145 0.000 0.164 22 N C 0.747 176.162 175.510 -0.160 0.000 0.420 22 N CA 3.342 56.266 53.050 -0.210 0.000 1.547 22 N CB -1.561 36.858 38.487 -0.113 0.000 1.343 22 N HN 0.695 8.920 8.380 -0.258 0.000 0.403 23 I N 0.165 120.709 120.570 -0.043 0.000 3.603 23 I HA 0.003 4.192 4.170 0.031 0.000 0.297 23 I C -1.082 175.191 176.117 0.260 0.000 1.269 23 I CA 0.476 61.857 61.300 0.135 0.000 1.361 23 I CB 0.729 38.865 38.000 0.226 0.000 1.063 23 I HN -0.162 8.047 8.210 -0.003 0.000 0.448 24 F N -3.474 116.516 119.950 0.065 0.000 2.613 24 F HA 0.988 5.769 4.527 0.116 -0.184 0.314 24 F C -2.477 173.358 175.800 0.058 0.000 1.075 24 F CA -3.449 54.602 58.000 0.086 0.000 0.945 24 F CB 2.763 41.816 39.000 0.090 0.000 1.310 24 F HN -0.222 7.717 8.300 -0.526 0.045 0.467 25 R N -2.226 118.353 120.500 0.132 0.000 2.744 25 R HA 0.431 4.788 4.340 -0.106 -0.082 0.279 25 R C -2.214 174.012 176.300 -0.123 0.000 0.977 25 R CA -1.243 54.830 56.100 -0.045 0.000 0.906 25 R CB 4.329 34.591 30.300 -0.064 0.000 1.197 25 R HN 0.706 9.035 8.270 0.264 0.100 0.463 26 V N 2.242 122.028 119.914 -0.214 0.000 2.435 26 V HA 0.451 4.396 4.120 -0.533 -0.145 0.290 26 V C -2.295 173.529 176.094 -0.450 0.000 1.030 26 V CA -2.398 59.654 62.300 -0.413 0.000 0.881 26 V CB 3.162 34.739 31.823 -0.410 0.000 0.983 26 V HN 0.874 8.844 8.190 -0.167 0.119 0.445 27 D N 8.687 128.756 120.400 -0.551 0.000 2.349 27 D HA 0.313 4.770 4.640 -0.305 0.000 0.232 27 D C -0.115 176.033 176.300 -0.253 0.000 1.071 27 D CA -1.019 52.747 54.000 -0.389 0.000 0.832 27 D CB 2.270 42.813 40.800 -0.429 0.000 1.086 27 D HN 0.369 8.372 8.370 -0.612 0.000 0.504 28 K N 4.665 124.966 120.400 -0.164 0.000 2.243 28 K HA -0.195 4.052 4.320 -0.122 0.000 0.201 28 K C 1.017 177.582 176.600 -0.059 0.000 1.051 28 K CA 2.908 59.133 56.287 -0.105 0.000 0.970 28 K CB 0.042 32.501 32.500 -0.068 0.000 0.755 28 K HN 0.446 8.607 8.250 -0.148 0.000 0.465 29 D N -0.552 119.820 120.400 -0.046 0.000 2.091 29 D HA -0.110 4.523 4.640 -0.012 0.000 0.199 29 D C 1.642 177.938 176.300 -0.006 0.000 0.980 29 D CA 2.308 56.298 54.000 -0.017 0.000 0.831 29 D CB 0.197 40.994 40.800 -0.006 0.000 0.987 29 D HN -0.640 7.784 8.370 -0.060 -0.090 0.460 30 S N -1.019 114.680 115.700 -0.001 0.000 2.501 30 S HA 0.015 4.498 4.470 0.021 0.000 0.220 30 S C -0.495 174.109 174.600 0.006 0.000 0.997 30 S CA 0.501 58.712 58.200 0.018 0.000 0.919 30 S CB 0.968 64.201 63.200 0.055 0.000 0.778 30 S HN -0.153 8.537 8.310 -0.008 -0.385 0.523 31 R N -1.361 119.117 120.500 -0.036 0.000 3.193 31 R HA -0.367 3.999 4.340 -0.100 -0.086 0.265 31 R C -2.662 173.601 176.300 -0.062 0.000 1.067 31 R CA 0.861 56.930 56.100 -0.052 0.000 0.707 31 R CB -1.962 28.340 30.300 0.002 0.000 1.251 31 R HN -0.444 7.752 8.270 -0.060 0.038 0.401 32 E N -3.862 116.257 120.200 -0.135 0.000 2.410 32 E HA 0.323 4.683 4.350 0.017 0.000 0.269 32 E C -2.711 173.751 176.600 -0.231 0.000 0.937 32 E CA -1.409 54.954 56.400 -0.063 0.000 0.793 32 E CB 4.702 34.476 29.700 0.124 0.000 1.314 32 E HN -0.262 7.975 8.360 -0.206 0.000 0.447 33 V N 0.431 120.333 119.914 -0.021 0.000 2.577 33 V HA 0.620 4.781 4.120 -0.221 -0.174 0.303 33 V C -2.375 173.886 176.094 0.279 0.000 1.042 33 V CA -2.124 60.182 62.300 0.010 0.000 0.872 33 V CB 3.706 35.645 31.823 0.194 0.000 0.998 33 V HN 0.890 9.057 8.190 0.140 0.107 0.423 34 Y N 7.863 128.219 120.300 0.092 0.000 2.342 34 Y HA 0.386 5.095 4.550 0.078 -0.112 0.338 34 Y C -1.044 174.945 175.900 0.149 0.000 0.965 34 Y CA -3.325 54.830 58.100 0.091 0.000 1.159 34 Y CB 0.423 38.914 38.460 0.053 0.000 1.157 34 Y HN 0.886 9.067 8.280 0.019 0.111 0.486 35 M N 3.477 123.251 119.600 0.291 0.000 2.291 35 M HA 0.282 5.068 4.480 0.321 -0.113 0.324 35 M C 1.250 177.679 176.300 0.214 0.000 1.148 35 M CA -0.777 54.676 55.300 0.256 0.000 1.104 35 M CB 2.650 35.363 32.600 0.188 0.000 1.483 35 M HN 0.688 9.127 8.290 0.249 0.000 0.467 36 H N 4.856 123.996 119.070 0.117 0.000 2.460 36 H HA -0.315 4.279 4.556 0.063 0.000 0.297 36 H C 0.738 176.080 175.328 0.024 0.000 1.103 36 H CA 3.497 59.583 56.048 0.063 0.000 1.292 36 H CB 0.103 29.895 29.762 0.051 0.000 1.376 36 H HN 0.580 9.066 8.280 0.344 0.000 0.531 37 E N -4.692 115.499 120.200 -0.015 0.000 2.190 37 E HA 0.002 4.249 4.350 -0.172 0.000 0.191 37 E C -1.254 175.314 176.600 -0.053 0.000 0.978 37 E CA 1.035 57.387 56.400 -0.080 0.000 0.839 37 E CB 0.893 30.573 29.700 -0.033 0.000 0.787 37 E HN 0.516 8.895 8.360 0.099 0.040 0.473 38 K N -3.735 116.665 120.400 0.000 0.000 2.622 38 K HA 0.219 4.518 4.320 -0.034 0.000 0.273 38 K C -2.726 173.897 176.600 0.039 0.000 0.957 38 K CA -0.862 55.429 56.287 0.007 0.000 0.861 38 K CB 2.481 34.999 32.500 0.030 0.000 1.405 38 K HN -0.274 7.875 8.250 0.041 0.126 0.406 39 K N 3.495 123.885 120.400 -0.017 0.000 2.234 39 K HA -0.008 4.372 4.320 0.100 0.000 0.282 39 K C -1.338 175.317 176.600 0.091 0.000 1.039 39 K CA 0.326 56.611 56.287 -0.003 0.000 0.928 39 K CB 0.320 32.685 32.500 -0.226 0.000 1.039 39 K HN 0.276 8.495 8.250 -0.052 0.000 0.470 40 L N 3.243 124.576 121.223 0.185 0.000 2.388 40 L HA 0.315 4.734 4.340 0.131 0.000 0.264 40 L C -2.638 174.342 176.870 0.184 0.000 0.998 40 L CA -0.760 54.182 54.840 0.170 0.000 0.817 40 L CB 4.818 46.988 42.059 0.186 0.000 1.338 40 L HN 0.407 8.811 8.230 0.290 0.000 0.414 41 D N -0.960 119.527 120.400 0.145 0.000 3.449 41 D HA 0.127 4.845 4.640 0.129 0.000 0.262 41 D C -1.556 174.804 176.300 0.100 0.000 1.343 41 D CA -0.256 53.818 54.000 0.124 0.000 0.787 41 D CB -0.020 40.850 40.800 0.117 0.000 1.412 41 D HN 0.123 8.570 8.370 0.128 0.000 0.652 42 L N -0.888 120.404 121.223 0.114 0.000 2.195 42 L HA 0.081 4.465 4.340 0.074 0.000 0.210 42 L C -0.075 176.850 176.870 0.092 0.000 1.167 42 L CA 0.711 55.609 54.840 0.096 0.000 2.087 42 L CB 0.158 42.280 42.059 0.104 0.000 1.781 42 L HN -0.128 8.187 8.230 0.142 0.000 0.963 43 T N -5.442 109.178 114.554 0.110 0.000 2.816 43 T HA 0.256 4.664 4.350 0.097 0.000 0.299 43 T C 0.304 175.100 174.700 0.160 0.000 1.230 43 T CA -1.099 61.065 62.100 0.107 0.000 1.007 43 T CB 1.926 70.838 68.868 0.073 0.000 1.289 43 T HN -0.521 7.794 8.240 0.126 0.000 0.508 44 R N 1.918 122.519 120.500 0.169 0.000 2.119 44 R HA -0.411 4.209 4.340 0.466 0.000 0.246 44 R C 1.750 178.148 176.300 0.163 0.000 1.146 44 R CA 3.871 60.129 56.100 0.263 0.000 0.962 44 R CB -0.065 30.346 30.300 0.185 0.000 0.863 44 R HN 0.573 8.919 8.270 0.126 0.000 0.442 45 A N -3.511 119.357 122.820 0.081 0.000 1.898 45 A HA -0.172 4.136 4.320 -0.020 0.000 0.216 45 A C 2.141 179.740 177.584 0.026 0.000 1.181 45 A CA 3.023 55.073 52.037 0.022 0.000 0.620 45 A CB -0.816 18.197 19.000 0.022 0.000 0.819 45 A HN 0.300 8.487 8.150 0.084 0.013 0.442 46 E N -0.917 119.331 120.200 0.080 0.000 2.072 46 E HA -0.249 4.150 4.350 0.082 0.000 0.190 46 E C 1.856 178.558 176.600 0.169 0.000 0.982 46 E CA 2.670 59.135 56.400 0.109 0.000 0.803 46 E CB -0.476 29.291 29.700 0.113 0.000 0.755 46 E HN -0.483 7.934 8.360 0.095 0.000 0.453 47 Y N 1.060 121.414 120.300 0.089 0.000 2.069 47 Y HA -0.537 4.069 4.550 0.093 0.000 0.278 47 Y C 1.568 177.509 175.900 0.069 0.000 1.175 47 Y CA 2.642 60.791 58.100 0.081 0.000 1.134 47 Y CB -0.310 38.189 38.460 0.064 0.000 0.965 47 Y HN 0.174 8.615 8.280 0.268 0.000 0.498 48 E N -0.824 119.040 120.200 -0.559 0.000 2.097 48 E HA -0.408 3.382 4.350 -0.934 0.000 0.196 48 E C 2.460 178.920 176.600 -0.232 0.000 1.000 48 E CA 3.237 59.297 56.400 -0.566 0.000 0.804 48 E CB -0.488 29.013 29.700 -0.332 0.000 0.740 48 E HN -0.095 7.889 8.360 -0.342 0.170 0.454 49 I N -1.470 119.070 120.570 -0.050 0.000 2.179 49 I HA -0.508 3.696 4.170 0.056 0.000 0.242 49 I C 1.861 178.048 176.117 0.117 0.000 1.088 49 I CA 4.005 65.370 61.300 0.109 0.000 1.357 49 I CB -0.372 37.777 38.000 0.248 0.000 1.051 49 I HN -0.276 7.916 8.210 -0.031 0.000 0.409 50 L N -0.889 120.429 121.223 0.160 0.000 2.109 50 L HA -0.419 3.798 4.340 -0.205 0.000 0.207 50 L C 1.877 178.602 176.870 -0.241 0.000 1.086 50 L CA 3.160 58.002 54.840 0.004 0.000 0.760 50 L CB -0.236 41.940 42.059 0.196 0.000 0.910 50 L HN 0.014 8.367 8.230 0.206 0.000 0.437 51 S N 0.230 115.803 115.700 -0.212 0.000 2.359 51 S HA -0.482 3.449 4.470 -0.898 0.000 0.223 51 S C 1.742 175.997 174.600 -0.576 0.000 1.039 51 S CA 3.650 61.574 58.200 -0.459 0.000 1.042 51 S CB -0.004 63.130 63.200 -0.110 0.000 0.915 51 S HN 0.374 8.637 8.310 -0.078 0.000 0.439 52 L N 1.265 122.311 121.223 -0.294 0.000 2.083 52 L HA -0.218 4.020 4.340 -0.171 0.000 0.209 52 L C 1.935 178.648 176.870 -0.261 0.000 1.083 52 L CA 2.612 57.326 54.840 -0.211 0.000 0.752 52 L CB -1.033 40.957 42.059 -0.115 0.000 0.899 52 L HN -0.152 7.941 8.230 -0.227 0.000 0.433 53 L N 0.299 121.325 121.223 -0.329 0.000 2.012 53 L HA -0.346 3.809 4.340 -0.309 0.000 0.210 53 L C 2.191 178.852 176.870 -0.349 0.000 1.073 53 L CA 3.229 57.824 54.840 -0.408 0.000 0.748 53 L CB -0.182 41.396 42.059 -0.802 0.000 0.891 53 L HN 0.265 8.139 8.230 -0.302 0.176 0.431 54 I N -3.577 116.727 120.570 -0.443 0.000 2.439 54 I HA -0.429 3.643 4.170 -0.164 0.000 0.251 54 I C 2.163 178.159 176.117 -0.202 0.000 1.139 54 I CA 1.408 62.508 61.300 -0.333 0.000 1.438 54 I CB -1.776 35.969 38.000 -0.424 0.000 1.085 54 I HN -0.041 7.831 8.210 -0.562 0.000 0.427 55 S N -0.309 115.218 115.700 -0.288 0.000 2.368 55 S HA -0.249 4.361 4.470 0.233 0.000 0.225 55 S C 1.616 176.195 174.600 -0.034 0.000 1.030 55 S CA 2.808 61.015 58.200 0.012 0.000 0.999 55 S CB 0.231 63.464 63.200 0.055 0.000 0.844 55 S HN -0.105 7.789 8.310 -0.589 0.062 0.459 56 K N -1.158 119.184 120.400 -0.096 0.000 1.992 56 K HA -0.064 4.202 4.320 -0.089 0.000 0.210 56 K C -0.052 176.489 176.600 -0.098 0.000 1.036 56 K CA 0.996 57.222 56.287 -0.102 0.000 0.946 56 K CB 0.669 33.094 32.500 -0.126 0.000 0.742 56 K HN 0.028 8.194 8.250 -0.140 0.000 0.442 57 K N -3.894 116.460 120.400 -0.077 0.000 2.927 57 K HA 0.105 4.462 4.320 0.063 0.000 0.305 57 K C -0.275 176.350 176.600 0.041 0.000 1.129 57 K CA -0.368 55.934 56.287 0.025 0.000 0.898 57 K CB 1.194 33.737 32.500 0.071 0.000 1.401 57 K HN -0.322 7.861 8.250 -0.112 0.000 0.372 58 G N 1.734 110.602 108.800 0.113 0.000 2.491 58 G HA2 -0.315 3.579 3.960 -0.109 0.000 0.218 58 G HA3 -0.315 3.695 3.960 0.056 -0.017 0.218 58 G C -0.329 174.601 174.900 0.049 0.000 1.180 58 G CA 1.057 46.169 45.100 0.019 0.000 0.774 58 G HN 0.340 8.774 8.290 0.240 0.000 0.562 59 Y N -1.324 118.955 120.300 -0.035 0.000 2.914 59 Y HA -0.422 4.127 4.550 -0.002 0.000 0.465 59 Y C -1.667 174.212 175.900 -0.034 0.000 1.209 59 Y CA 0.409 58.492 58.100 -0.029 0.000 2.458 59 Y CB -0.284 38.154 38.460 -0.036 0.000 1.245 59 Y HN -0.760 7.639 8.280 0.199 0.000 0.635 60 V N -0.124 119.377 119.914 -0.689 0.000 2.347 60 V HA 0.042 4.166 4.120 -0.211 -0.130 0.280 60 V C -1.470 174.522 176.094 -0.171 0.000 1.021 60 V CA -0.626 61.432 62.300 -0.403 0.000 0.847 60 V CB 0.515 32.075 31.823 -0.439 0.000 0.990 60 V HN -0.163 6.876 8.190 -1.918 0.000 0.444 61 F N 10.040 129.803 119.950 -0.313 0.000 2.434 61 F HA 0.074 4.497 4.527 -0.173 0.000 0.358 61 F C -1.687 173.984 175.800 -0.216 0.000 1.136 61 F CA -1.457 56.327 58.000 -0.361 0.000 1.157 61 F CB -0.084 38.409 39.000 -0.845 0.000 1.167 61 F HN 0.776 8.918 8.300 -0.091 0.103 0.539 62 S N 6.157 121.895 115.700 0.063 0.000 2.536 62 S HA 0.528 5.129 4.470 0.047 -0.103 0.298 62 S C 0.702 175.309 174.600 0.011 0.000 1.083 62 S CA -1.480 56.742 58.200 0.037 0.000 0.995 62 S CB 3.488 66.719 63.200 0.051 0.000 1.058 62 S HN 0.037 8.451 8.310 0.173 0.000 0.488 63 R N 4.941 125.447 120.500 0.010 0.000 2.159 63 R HA -0.476 3.849 4.340 -0.024 0.000 0.249 63 R C 2.062 178.363 176.300 0.002 0.000 1.136 63 R CA 3.993 60.091 56.100 -0.004 0.000 0.951 63 R CB -0.786 29.515 30.300 0.002 0.000 0.876 63 R HN 0.768 9.053 8.270 0.025 0.000 0.440 64 E N 0.474 120.685 120.200 0.019 0.000 2.023 64 E HA -0.361 4.000 4.350 0.017 0.000 0.196 64 E C 1.928 178.549 176.600 0.036 0.000 1.003 64 E CA 2.523 58.939 56.400 0.026 0.000 0.809 64 E CB -1.404 28.316 29.700 0.034 0.000 0.755 64 E HN 0.194 8.568 8.360 0.023 0.000 0.449 65 S N 2.018 117.756 115.700 0.064 0.000 2.370 65 S HA -0.278 4.236 4.470 0.074 0.000 0.226 65 S C 2.269 176.915 174.600 0.076 0.000 1.033 65 S CA 3.270 61.525 58.200 0.090 0.000 1.011 65 S CB -0.369 62.930 63.200 0.165 0.000 0.852 65 S HN -0.454 7.900 8.310 0.074 0.000 0.457 66 I N 1.860 122.450 120.570 0.034 0.000 2.163 66 I HA -0.542 3.624 4.170 -0.006 0.000 0.243 66 I C 1.593 177.704 176.117 -0.011 0.000 1.085 66 I CA 3.385 64.666 61.300 -0.032 0.000 1.347 66 I CB -0.951 36.963 38.000 -0.143 0.000 1.044 66 I HN 0.435 8.554 8.210 0.025 0.106 0.408 67 A N -0.083 122.733 122.820 -0.006 0.000 1.972 67 A HA -0.259 4.057 4.320 -0.007 0.000 0.219 67 A C 2.352 179.939 177.584 0.005 0.000 1.169 67 A CA 2.925 54.961 52.037 -0.002 0.000 0.635 67 A CB -0.699 18.301 19.000 0.000 0.000 0.810 67 A HN -0.026 8.048 8.150 -0.005 0.073 0.446 68 I N -2.869 117.709 120.570 0.014 0.000 2.406 68 I HA -0.317 3.858 4.170 0.007 0.000 0.249 68 I C 2.146 178.268 176.117 0.009 0.000 1.122 68 I CA 2.784 64.091 61.300 0.013 0.000 1.431 68 I CB 0.257 38.267 38.000 0.018 0.000 1.087 68 I HN -0.118 7.977 8.210 0.021 0.127 0.424 69 E N -1.687 118.524 120.200 0.018 0.000 2.166 69 E HA -0.143 4.205 4.350 -0.004 0.000 0.192 69 E C 0.942 177.539 176.600 -0.005 0.000 0.967 69 E CA 2.015 58.421 56.400 0.009 0.000 0.840 69 E CB 0.885 30.606 29.700 0.034 0.000 0.795 69 E HN -0.283 8.097 8.360 0.032 0.000 0.470 70 S N -1.295 114.405 115.700 0.000 0.000 2.327 70 S HA -0.146 4.312 4.470 -0.020 0.000 0.213 70 S C 0.915 175.510 174.600 -0.008 0.000 1.032 70 S CA 1.640 59.835 58.200 -0.009 0.000 0.960 70 S CB 0.997 64.194 63.200 -0.004 0.000 0.900 70 S HN -0.036 8.278 8.310 0.006 0.000 0.469 71 E N -2.050 118.147 120.200 -0.005 0.000 3.799 71 E HA -0.256 4.185 4.350 -0.002 -0.092 0.320 71 E C -0.416 176.183 176.600 -0.002 0.000 0.760 71 E CA 1.383 57.781 56.400 -0.003 0.000 1.153 71 E CB -0.938 28.760 29.700 -0.004 0.000 1.589 71 E HN -0.113 8.244 8.360 -0.005 0.000 0.448 72 S N -3.171 112.529 115.700 -0.000 0.000 2.607 72 S HA -0.117 4.355 4.470 0.003 0.000 0.224 72 S C 0.264 174.865 174.600 0.002 0.000 0.969 72 S CA 0.857 59.058 58.200 0.003 0.000 0.927 72 S CB 0.406 63.610 63.200 0.007 0.000 0.772 72 S HN -0.565 7.661 8.310 -0.001 0.084 0.533 73 I N 1.479 122.048 120.570 -0.000 0.000 2.392 73 I HA 0.041 4.211 4.170 -0.000 0.000 0.295 73 I C 0.207 176.323 176.117 -0.001 0.000 0.985 73 I CA -1.502 59.797 61.300 -0.001 0.000 1.221 73 I CB 0.347 38.344 38.000 -0.005 0.000 1.366 73 I HN -0.481 7.621 8.210 -0.001 0.108 0.467 74 N N 4.968 123.668 118.700 -0.001 0.000 2.062 74 N HA -0.019 4.721 4.740 0.000 0.000 0.191 74 N C -1.568 173.941 175.510 -0.001 0.000 1.042 74 N CA 1.558 54.608 53.050 -0.000 0.000 0.845 74 N CB -1.091 37.396 38.487 -0.000 0.000 1.024 74 N HN 0.262 8.642 8.380 -0.001 0.000 0.424 75 P HA 0.122 4.542 4.420 -0.001 0.000 0.276 75 P C -0.373 176.926 177.300 -0.002 0.000 1.264 75 P CA -0.084 63.015 63.100 -0.002 0.000 0.769 75 P CB 0.048 31.747 31.700 -0.003 0.000 0.840 76 E N 5.281 125.481 120.200 -0.000 0.000 2.418 76 E HA -0.352 3.999 4.350 0.000 0.000 0.197 76 E C 0.679 177.280 176.600 0.002 0.000 1.026 76 E CA 2.010 58.410 56.400 0.001 0.000 0.862 76 E CB -0.850 28.851 29.700 0.003 0.000 0.799 76 E HN 0.522 8.883 8.360 0.000 0.000 0.518 77 S N -2.958 112.743 115.700 0.001 0.000 2.489 77 S HA -0.106 4.367 4.470 0.004 0.000 0.228 77 S C 0.943 175.542 174.600 -0.002 0.000 0.995 77 S CA 1.000 59.200 58.200 0.001 0.000 0.934 77 S CB -0.012 63.189 63.200 0.001 0.000 0.771 77 S HN -0.330 7.931 8.310 0.000 0.049 0.522 78 S N -0.649 115.048 115.700 -0.005 0.000 3.380 78 S HA -0.430 4.033 4.470 -0.011 0.000 0.300 78 S C -0.500 174.091 174.600 -0.014 0.000 1.255 78 S CA 1.671 59.864 58.200 -0.011 0.000 0.963 78 S CB -1.341 61.851 63.200 -0.013 0.000 1.106 78 S HN -0.151 7.996 8.310 -0.004 0.160 0.629 79 N N -0.320 118.373 118.700 -0.011 0.000 2.205 79 N HA -0.369 4.363 4.740 -0.013 0.000 0.186 79 N C 1.579 177.078 175.510 -0.018 0.000 1.015 79 N CA 3.392 56.434 53.050 -0.013 0.000 0.862 79 N CB 0.132 38.613 38.487 -0.010 0.000 0.986 79 N HN 0.143 8.457 8.380 -0.008 0.061 0.429 80 K N -2.369 118.021 120.400 -0.017 0.000 2.284 80 K HA -0.059 4.248 4.320 -0.021 0.000 0.198 80 K C 1.485 178.072 176.600 -0.023 0.000 1.048 80 K CA 2.547 58.823 56.287 -0.018 0.000 0.987 80 K CB -0.363 32.129 32.500 -0.013 0.000 0.800 80 K HN 0.121 8.342 8.250 -0.014 0.021 0.486 81 S N 1.700 117.386 115.700 -0.023 0.000 2.355 81 S HA -0.240 4.216 4.470 -0.024 0.000 0.222 81 S C 1.670 176.244 174.600 -0.043 0.000 1.031 81 S CA 3.340 61.523 58.200 -0.029 0.000 0.993 81 S CB -0.522 62.662 63.200 -0.027 0.000 0.859 81 S HN -0.757 7.442 8.310 -0.020 0.098 0.453 82 I N 2.077 122.620 120.570 -0.046 0.000 2.286 82 I HA -0.486 3.641 4.170 -0.071 0.000 0.248 82 I C 0.450 176.520 176.117 -0.078 0.000 1.115 82 I CA 3.729 64.994 61.300 -0.059 0.000 1.392 82 I CB -0.187 37.793 38.000 -0.034 0.000 1.065 82 I HN 0.180 8.368 8.210 -0.036 0.000 0.418 83 D N -0.177 120.188 120.400 -0.059 0.000 2.097 83 D HA -0.284 4.313 4.640 -0.072 0.000 0.195 83 D C 2.305 178.571 176.300 -0.058 0.000 0.989 83 D CA 3.785 57.750 54.000 -0.059 0.000 0.827 83 D CB -0.097 40.679 40.800 -0.040 0.000 0.966 83 D HN -0.664 7.679 8.370 -0.045 0.000 0.456 84 V N 0.674 120.562 119.914 -0.044 0.000 2.287 84 V HA -0.436 3.666 4.120 -0.030 0.000 0.248 84 V C 2.212 178.280 176.094 -0.043 0.000 1.053 84 V CA 4.212 66.491 62.300 -0.034 0.000 1.027 84 V CB -0.427 31.384 31.823 -0.020 0.000 0.646 84 V HN -0.007 8.160 8.190 -0.038 0.000 0.447 85 I N 0.489 121.025 120.570 -0.056 0.000 2.163 85 I HA -0.352 3.806 4.170 -0.021 0.000 0.240 85 I C 2.486 178.538 176.117 -0.107 0.000 1.081 85 I CA 2.027 63.293 61.300 -0.057 0.000 1.353 85 I CB -1.433 36.529 38.000 -0.063 0.000 1.054 85 I HN 0.343 8.410 8.210 -0.058 0.108 0.407 86 I N -0.630 119.823 120.570 -0.196 0.000 2.163 86 I HA -0.468 3.478 4.170 -0.374 0.000 0.243 86 I C 2.392 178.422 176.117 -0.146 0.000 1.085 86 I CA 3.328 64.466 61.300 -0.269 0.000 1.347 86 I CB -1.541 36.279 38.000 -0.301 0.000 1.044 86 I HN 0.636 8.629 8.210 -0.178 0.110 0.408 87 G N -0.750 107.992 108.800 -0.097 0.000 2.433 87 G HA2 -0.366 3.557 3.960 -0.061 0.000 0.216 87 G HA3 -0.366 3.565 3.960 -0.049 0.000 0.216 87 G C 1.391 176.267 174.900 -0.040 0.000 1.186 87 G CA 2.165 47.229 45.100 -0.060 0.000 0.779 87 G HN 0.215 8.447 8.290 -0.097 0.000 0.543 88 R N 1.992 122.475 120.500 -0.028 0.000 2.115 88 R HA -0.081 4.257 4.340 -0.002 0.000 0.226 88 R C 2.144 178.447 176.300 0.006 0.000 1.100 88 R CA 1.565 57.662 56.100 -0.005 0.000 0.980 88 R CB -0.568 29.737 30.300 0.008 0.000 0.875 88 R HN 0.107 8.250 8.270 -0.034 0.107 0.445 89 L N 1.181 122.403 121.223 -0.002 0.000 1.989 89 L HA -0.417 3.954 4.340 0.052 0.000 0.211 89 L C 1.062 177.936 176.870 0.006 0.000 1.071 89 L CA 3.754 58.606 54.840 0.020 0.000 0.749 89 L CB -0.226 41.842 42.059 0.013 0.000 0.890 89 L HN 0.487 8.702 8.230 -0.024 0.000 0.431 90 R N -1.181 119.304 120.500 -0.026 0.000 2.094 90 R HA -0.509 3.822 4.340 -0.015 0.000 0.239 90 R C 2.447 178.743 176.300 -0.008 0.000 1.137 90 R CA 3.697 59.783 56.100 -0.022 0.000 0.943 90 R CB -0.138 30.137 30.300 -0.042 0.000 0.850 90 R HN 0.131 8.368 8.270 -0.054 0.000 0.433 91 S N -0.854 114.841 115.700 -0.008 0.000 2.359 91 S HA -0.304 4.164 4.470 -0.003 0.000 0.224 91 S C 2.107 176.711 174.600 0.007 0.000 1.035 91 S CA 3.910 62.109 58.200 -0.001 0.000 1.018 91 S CB -0.367 62.833 63.200 -0.001 0.000 0.876 91 S HN 0.169 8.470 8.310 -0.015 0.000 0.448 92 K N 0.983 121.393 120.400 0.016 0.000 2.026 92 K HA -0.182 4.149 4.320 0.019 0.000 0.208 92 K C 2.550 179.162 176.600 0.019 0.000 1.048 92 K CA 2.181 58.482 56.287 0.023 0.000 0.929 92 K CB -0.293 32.230 32.500 0.039 0.000 0.713 92 K HN 0.003 8.264 8.250 0.017 0.000 0.439 93 I N -6.075 114.508 120.570 0.021 0.000 3.291 93 I HA 0.154 4.439 4.170 0.017 -0.105 0.279 93 I C 0.796 176.919 176.117 0.010 0.000 1.294 93 I CA 0.996 62.307 61.300 0.019 0.000 1.428 93 I CB -0.489 37.530 38.000 0.031 0.000 1.070 93 I HN -0.030 8.194 8.210 0.024 0.000 0.478 94 E N -0.517 119.687 120.200 0.006 0.000 2.102 94 E HA -0.239 4.112 4.350 0.002 0.000 0.190 94 E C 1.147 177.748 176.600 0.001 0.000 0.971 94 E CA 1.854 58.255 56.400 0.002 0.000 0.821 94 E CB 0.382 30.081 29.700 -0.001 0.000 0.777 94 E HN -0.173 8.155 8.360 0.006 0.035 0.460 95 K N -1.399 119.003 120.400 0.002 0.000 2.031 95 K HA -0.154 4.165 4.320 -0.000 0.000 0.205 95 K C 0.892 177.491 176.600 -0.001 0.000 1.049 95 K CA 1.656 57.944 56.287 0.001 0.000 0.939 95 K CB 0.563 33.065 32.500 0.003 0.000 0.717 95 K HN -0.362 7.890 8.250 0.004 0.000 0.438 96 N N -0.173 118.527 118.700 -0.001 0.000 2.503 96 N HA 0.124 4.858 4.740 -0.009 0.000 0.267 96 N C -1.888 173.618 175.510 -0.008 0.000 1.214 96 N CA -0.851 52.194 53.050 -0.007 0.000 0.959 96 N CB 0.300 38.782 38.487 -0.009 0.000 1.142 96 N HN -0.525 7.857 8.380 0.003 0.000 0.455 97 P HA -0.119 4.296 4.420 -0.008 0.000 0.225 97 P C -0.701 176.591 177.300 -0.013 0.000 1.156 97 P CA 0.910 64.003 63.100 -0.013 0.000 0.787 97 P CB 0.375 32.065 31.700 -0.017 0.000 0.802 98 K N -0.333 120.056 120.400 -0.018 0.000 2.416 98 K HA -0.099 4.210 4.320 -0.019 0.000 0.283 98 K C -1.260 175.341 176.600 0.002 0.000 1.037 98 K CA 0.091 56.368 56.287 -0.016 0.000 0.995 98 K CB -0.239 32.242 32.500 -0.032 0.000 0.938 98 K HN -0.264 7.944 8.250 -0.024 0.028 0.475 99 Q N 3.713 123.519 119.800 0.010 0.000 2.421 99 Q HA 0.287 4.643 4.340 0.027 0.000 0.280 99 Q C -1.897 174.126 176.000 0.039 0.000 1.085 99 Q CA -3.203 52.614 55.803 0.024 0.000 0.807 99 Q CB 1.469 30.219 28.738 0.019 0.000 1.405 99 Q HN -0.035 8.238 8.270 0.004 0.000 0.419 100 P HA 0.142 4.614 4.420 0.087 0.000 0.276 100 P C -1.020 176.335 177.300 0.091 0.000 1.244 100 P CA -0.343 62.807 63.100 0.084 0.000 0.801 100 P CB 0.960 32.722 31.700 0.104 0.000 1.006 101 Q N -2.640 117.243 119.800 0.137 0.000 2.286 101 Q HA 0.034 4.444 4.340 0.116 0.000 0.243 101 Q C 0.291 176.449 176.000 0.264 0.000 0.752 101 Q CA 0.459 56.366 55.803 0.173 0.000 0.950 101 Q CB 0.621 29.464 28.738 0.175 0.000 1.253 101 Q HN 0.437 8.801 8.270 0.157 0.000 0.492 102 Y N 0.021 120.340 120.300 0.031 0.000 2.466 102 Y HA -0.037 4.520 4.550 0.013 0.000 0.272 102 Y C -1.083 174.840 175.900 0.038 0.000 1.169 102 Y CA -0.365 57.749 58.100 0.024 0.000 1.285 102 Y CB 0.867 39.338 38.460 0.018 0.000 1.078 102 Y HN -0.155 8.340 8.280 0.358 0.000 0.523 103 I N -0.255 120.425 120.570 0.183 0.000 2.365 103 I HA 0.557 5.018 4.170 0.154 -0.198 0.291 103 I C -0.538 175.651 176.117 0.120 0.000 1.004 103 I CA -0.156 61.244 61.300 0.167 0.000 1.311 103 I CB 0.975 39.114 38.000 0.231 0.000 1.401 103 I HN -0.682 7.586 8.210 0.188 0.055 0.491 104 I N 8.146 128.780 120.570 0.107 0.000 2.498 104 I HA 0.243 4.447 4.170 0.057 0.000 0.290 104 I C -0.871 175.312 176.117 0.110 0.000 1.032 104 I CA -2.191 59.151 61.300 0.071 0.000 1.073 104 I CB 2.914 40.923 38.000 0.014 0.000 1.251 104 I HN 0.884 9.165 8.210 0.118 0.000 0.426 105 S N 5.788 121.535 115.700 0.078 0.000 2.548 105 S HA 0.068 4.619 4.470 0.134 0.000 0.277 105 S C -0.497 174.134 174.600 0.052 0.000 1.315 105 S CA 0.567 58.811 58.200 0.072 0.000 1.050 105 S CB 0.585 63.792 63.200 0.011 0.000 0.918 105 S HN 0.356 8.695 8.310 0.048 0.000 0.497 106 V N 7.676 127.629 119.914 0.065 0.000 2.313 106 V HA 0.201 4.331 4.120 0.017 0.000 0.262 106 V C -0.931 175.178 176.094 0.025 0.000 1.011 106 V CA -1.851 60.469 62.300 0.033 0.000 0.858 106 V CB -1.158 30.678 31.823 0.022 0.000 1.104 106 V HN 0.731 8.985 8.190 0.107 0.000 0.456 107 R N 7.306 127.813 120.500 0.011 0.000 3.772 107 R HA -0.428 3.910 4.340 -0.003 0.000 0.480 107 R C 0.085 176.388 176.300 0.005 0.000 0.241 107 R CA 1.972 58.074 56.100 0.003 0.000 1.508 107 R CB -1.061 29.238 30.300 -0.001 0.000 0.956 107 R HN 0.265 8.540 8.270 0.008 0.000 0.583 108 G N -2.509 106.293 108.800 0.004 0.000 3.088 108 G HA2 0.039 4.001 3.960 0.003 0.000 0.217 108 G HA3 0.039 4.000 3.960 0.001 0.000 0.217 108 G C 0.722 175.630 174.900 0.013 0.000 1.159 108 G CA -0.192 44.911 45.100 0.005 0.000 0.760 108 G HN 0.128 8.418 8.290 0.001 0.000 0.550 109 I N 0.069 120.648 120.570 0.015 0.000 2.406 109 I HA -0.211 3.964 4.170 0.008 0.000 0.249 109 I C -0.400 175.736 176.117 0.031 0.000 1.122 109 I CA -0.168 61.139 61.300 0.011 0.000 1.431 109 I CB -0.051 37.945 38.000 -0.006 0.000 1.087 109 I HN -0.457 7.693 8.210 0.013 0.068 0.424 110 G N -3.538 105.304 108.800 0.070 0.000 2.439 110 G HA2 -0.004 4.084 3.960 0.213 0.000 0.186 110 G HA3 -0.004 4.178 3.960 0.131 -0.142 0.186 110 G C -3.206 171.868 174.900 0.291 0.000 1.260 110 G CA 0.549 45.755 45.100 0.175 0.000 1.020 110 G HN -0.267 8.059 8.290 0.060 0.000 0.470 111 Y N -3.469 116.854 120.300 0.038 0.000 2.361 111 Y HA 0.766 5.436 4.550 0.024 -0.106 0.328 111 Y C -2.064 173.888 175.900 0.086 0.000 1.044 111 Y CA -3.120 55.017 58.100 0.062 0.000 1.085 111 Y CB 1.986 40.494 38.460 0.080 0.000 1.194 111 Y HN 0.152 8.558 8.280 0.210 0.000 0.438 112 K N 5.438 125.897 120.400 0.097 0.000 2.218 112 K HA 0.617 5.091 4.320 -0.066 -0.194 0.276 112 K C -1.993 174.620 176.600 0.021 0.000 1.022 112 K CA -0.586 55.699 56.287 -0.003 0.000 0.946 112 K CB 2.191 34.675 32.500 -0.028 0.000 1.000 112 K HN 0.761 9.090 8.250 0.132 0.000 0.468 113 L N 3.706 124.920 121.223 -0.014 0.000 2.415 113 L HA 0.865 5.455 4.340 0.054 -0.218 0.256 113 L C -2.304 174.579 176.870 0.021 0.000 1.010 113 L CA -1.792 53.060 54.840 0.020 0.000 0.826 113 L CB 4.730 46.782 42.059 -0.011 0.000 1.405 113 L HN 0.580 8.785 8.230 -0.041 0.000 0.410 114 E N 0.880 121.119 120.200 0.065 0.000 2.367 114 E HA 0.209 4.567 4.350 0.015 0.000 0.273 114 E C -1.711 174.943 176.600 0.091 0.000 0.903 114 E CA -2.293 54.113 56.400 0.009 0.000 0.764 114 E CB 3.882 33.508 29.700 -0.124 0.000 1.252 114 E HN 0.027 8.474 8.360 0.145 0.000 0.446 115 Y N 0.000 120.369 120.300 0.114 0.000 2.660 115 Y HA 0.000 4.591 4.550 0.068 0.000 0.201 115 Y CA 0.000 58.150 58.100 0.083 0.000 1.940 115 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 115 Y HN 0.000 8.116 8.280 -0.274 0.000 0.758