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 1j0f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEGAATMSG LRVYSTSVTG SREIKSQQSE VTRILDGKRI QYQLVDISQD DATA SEQUENCE NALRDEMRTL AGNPKATPPQ IVNGNHYCGD YELFVEAVEQ DTLQEFLKLA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.493 115.206 115.700 -0.000 0.000 2.616 2 S HA 0.516 4.986 4.470 -0.000 0.000 0.276 2 S C -1.127 173.473 174.600 0.001 0.000 1.159 2 S CA -0.550 57.650 58.200 -0.000 0.000 1.000 2 S CB 1.849 65.049 63.200 -0.001 0.000 1.117 2 S HN 0.807 9.117 8.310 0.000 0.000 0.464 3 E N 1.340 121.541 120.200 0.001 0.000 2.383 3 E HA 0.381 4.733 4.350 0.003 0.000 0.275 3 E C -1.472 175.129 176.600 0.002 0.000 0.918 3 E CA -0.846 55.555 56.400 0.002 0.000 0.764 3 E CB 1.614 31.315 29.700 0.002 0.000 1.252 3 E HN 0.094 8.455 8.360 0.001 0.000 0.449 4 G N 0.798 109.599 108.800 0.003 0.000 3.307 4 G HA2 0.527 4.488 3.960 0.002 0.000 0.147 4 G HA3 0.527 4.488 3.960 0.002 0.000 0.147 4 G C -1.303 173.599 174.900 0.003 0.000 1.183 4 G CA 0.215 45.316 45.100 0.002 0.000 1.485 4 G HN 0.746 9.038 8.290 0.003 0.000 0.726 5 A N 0.541 123.363 122.820 0.004 0.000 2.389 5 A HA 0.500 4.823 4.320 0.005 0.000 0.293 5 A C -0.547 177.040 177.584 0.006 0.000 1.186 5 A CA -0.215 51.824 52.037 0.005 0.000 0.828 5 A CB 0.826 19.828 19.000 0.004 0.000 1.369 5 A HN 0.078 8.230 8.150 0.003 0.000 0.446 6 A N -0.517 122.307 122.820 0.007 0.000 2.313 6 A HA 0.421 4.747 4.320 0.009 0.000 0.323 6 A C -0.972 176.619 177.584 0.010 0.000 1.133 6 A CA -0.384 51.659 52.037 0.009 0.000 0.847 6 A CB 0.679 19.685 19.000 0.010 0.000 1.308 6 A HN 0.030 8.184 8.150 0.007 0.000 0.475 7 T N -1.954 112.607 114.554 0.013 0.000 2.907 7 T HA 0.140 4.498 4.350 0.014 0.000 0.292 7 T C -0.835 173.877 174.700 0.019 0.000 1.043 7 T CA -0.546 61.563 62.100 0.015 0.000 1.003 7 T CB 1.205 70.081 68.868 0.014 0.000 1.084 7 T HN -0.300 7.949 8.240 0.015 0.000 0.483 8 M N 4.560 124.173 119.600 0.021 0.000 2.061 8 M HA 0.187 4.681 4.480 0.024 0.000 0.346 8 M C -0.774 175.546 176.300 0.033 0.000 1.112 8 M CA -0.442 54.873 55.300 0.025 0.000 1.021 8 M CB 0.803 33.416 32.600 0.021 0.000 1.530 8 M HN 0.069 8.371 8.290 0.020 0.000 0.437 9 S N 4.108 119.832 115.700 0.040 0.000 2.500 9 S HA 0.290 4.793 4.470 0.055 0.000 0.301 9 S C -0.334 174.302 174.600 0.060 0.000 1.092 9 S CA -0.865 57.367 58.200 0.052 0.000 1.030 9 S CB 2.213 65.445 63.200 0.053 0.000 1.031 9 S HN 0.208 8.541 8.310 0.038 0.000 0.483 10 G N 3.004 111.845 108.800 0.068 0.000 3.286 10 G HA2 0.180 4.177 3.960 0.062 0.000 0.303 10 G HA3 0.180 4.178 3.960 0.064 0.000 0.303 10 G C -1.652 173.308 174.900 0.100 0.000 0.974 10 G CA -0.539 44.604 45.100 0.072 0.000 1.635 10 G HN 0.513 8.845 8.290 0.071 0.000 0.535 11 L N 4.668 125.963 121.223 0.120 0.000 2.410 11 L HA 0.522 5.166 4.340 0.137 -0.221 0.273 11 L C -0.653 176.333 176.870 0.192 0.000 1.152 11 L CA 0.101 55.037 54.840 0.159 0.000 0.855 11 L CB 0.802 42.978 42.059 0.195 0.000 1.129 11 L HN -0.536 7.761 8.230 0.112 0.000 0.463 12 R N 4.254 124.869 120.500 0.192 0.000 2.538 12 R HA 0.440 5.069 4.340 0.184 -0.178 0.292 12 R C -1.712 174.713 176.300 0.208 0.000 1.008 12 R CA -1.358 54.855 56.100 0.189 0.000 0.896 12 R CB 3.620 34.031 30.300 0.185 0.000 1.187 12 R HN 1.005 9.283 8.270 0.185 0.102 0.440 13 V N 4.935 124.919 119.914 0.118 0.000 2.277 13 V HA 0.310 4.672 4.120 0.099 -0.182 0.269 13 V C -0.391 175.754 176.094 0.084 0.000 1.036 13 V CA -1.568 60.760 62.300 0.046 0.000 0.821 13 V CB 0.101 31.791 31.823 -0.223 0.000 1.052 13 V HN 0.908 9.067 8.190 0.144 0.117 0.462 14 Y N 10.140 130.446 120.300 0.011 0.000 2.674 14 Y HA 0.052 4.814 4.550 0.026 -0.196 0.354 14 Y C -0.730 175.174 175.900 0.006 0.000 1.089 14 Y CA 0.710 58.823 58.100 0.020 0.000 1.444 14 Y CB -1.577 36.903 38.460 0.033 0.000 1.187 14 Y HN 0.989 9.543 8.280 0.613 0.094 0.523 15 S N 3.271 119.015 115.700 0.074 0.000 2.677 15 S HA 0.875 5.450 4.470 0.062 -0.069 0.304 15 S C -0.819 173.801 174.600 0.033 0.000 1.108 15 S CA -1.872 56.356 58.200 0.047 0.000 0.944 15 S CB 3.426 66.636 63.200 0.018 0.000 1.127 15 S HN 0.485 8.802 8.310 0.011 0.000 0.511 16 T N -0.998 113.570 114.554 0.024 0.000 2.916 16 T HA 0.506 5.007 4.350 0.015 -0.142 0.292 16 T C -0.390 174.315 174.700 0.008 0.000 1.055 16 T CA -1.968 60.142 62.100 0.017 0.000 1.009 16 T CB 2.224 71.105 68.868 0.021 0.000 1.118 16 T HN 0.638 9.249 8.240 0.020 -0.360 0.497 17 S N 1.910 117.614 115.700 0.006 0.000 2.545 17 S HA 0.148 4.620 4.470 0.004 0.000 0.232 17 S C 0.568 175.169 174.600 0.002 0.000 1.070 17 S CA 0.887 59.089 58.200 0.004 0.000 0.923 17 S CB 1.043 64.245 63.200 0.003 0.000 0.806 17 S HN 0.253 8.567 8.310 0.006 0.000 0.506 18 V N 2.913 122.829 119.914 0.003 0.000 2.348 18 V HA 0.083 4.203 4.120 0.000 0.000 0.270 18 V C -1.690 174.405 176.094 0.001 0.000 1.037 18 V CA 0.047 62.347 62.300 0.001 0.000 0.872 18 V CB 0.404 32.228 31.823 0.002 0.000 1.002 18 V HN -0.534 7.659 8.190 0.004 0.000 0.464 19 T N 6.561 121.113 114.554 -0.002 0.000 2.885 19 T HA 0.196 4.545 4.350 -0.002 0.000 0.322 19 T C 0.326 175.022 174.700 -0.007 0.000 1.387 19 T CA -1.048 61.050 62.100 -0.004 0.000 1.041 19 T CB 2.231 71.096 68.868 -0.006 0.000 1.287 19 T HN 0.073 8.311 8.240 -0.003 0.000 0.491 20 G N 2.662 111.457 108.800 -0.008 0.000 2.781 20 G HA2 0.320 4.275 3.960 -0.008 0.000 0.208 20 G HA3 0.320 4.276 3.960 -0.007 0.000 0.208 20 G C 0.554 175.446 174.900 -0.012 0.000 1.099 20 G CA -0.007 45.088 45.100 -0.009 0.000 0.776 20 G HN 0.292 8.578 8.290 -0.007 0.000 0.532 21 S N 1.251 116.943 115.700 -0.015 0.000 2.387 21 S HA -0.263 4.197 4.470 -0.017 0.000 0.230 21 S C 0.819 175.403 174.600 -0.026 0.000 1.035 21 S CA 2.856 61.044 58.200 -0.020 0.000 1.014 21 S CB 0.440 63.627 63.200 -0.023 0.000 0.836 21 S HN -0.298 8.004 8.310 -0.013 0.000 0.466 22 R N -3.216 117.268 120.500 -0.027 0.000 1.193 22 R HA -0.525 3.800 4.340 -0.026 0.000 0.018 22 R C 0.550 176.822 176.300 -0.048 0.000 0.960 22 R CA 2.732 58.814 56.100 -0.031 0.000 1.987 22 R CB -1.662 28.622 30.300 -0.025 0.000 0.132 22 R HN -0.334 7.919 8.270 -0.024 0.003 0.732 23 E N -0.712 119.455 120.200 -0.055 0.000 2.136 23 E HA -0.357 3.944 4.350 -0.082 0.000 0.202 23 E C 2.223 178.749 176.600 -0.123 0.000 1.019 23 E CA 2.954 59.303 56.400 -0.085 0.000 0.819 23 E CB -0.525 29.127 29.700 -0.080 0.000 0.739 23 E HN -0.213 8.075 8.360 -0.045 0.045 0.458 24 I N -1.517 118.994 120.570 -0.097 0.000 2.087 24 I HA -0.553 3.532 4.170 -0.141 0.000 0.240 24 I C 2.111 178.166 176.117 -0.105 0.000 1.054 24 I CA 3.983 65.222 61.300 -0.103 0.000 1.311 24 I CB -0.216 37.751 38.000 -0.055 0.000 1.024 24 I HN 0.059 8.226 8.210 -0.070 0.002 0.402 25 K N -0.622 119.738 120.400 -0.067 0.000 2.030 25 K HA -0.551 3.747 4.320 -0.037 0.000 0.222 25 K C 2.434 178.995 176.600 -0.066 0.000 1.056 25 K CA 3.701 59.958 56.287 -0.050 0.000 0.957 25 K CB -0.758 31.723 32.500 -0.032 0.000 0.727 25 K HN -0.199 7.952 8.250 -0.054 0.067 0.452 26 S N -0.990 114.661 115.700 -0.082 0.000 2.393 26 S HA -0.431 4.016 4.470 -0.039 0.000 0.235 26 S C 2.183 176.711 174.600 -0.120 0.000 1.061 26 S CA 3.828 61.977 58.200 -0.085 0.000 1.129 26 S CB -0.603 62.534 63.200 -0.104 0.000 1.011 26 S HN -0.506 7.757 8.310 -0.079 0.000 0.436 27 Q N 0.434 120.054 119.800 -0.299 0.000 2.096 27 Q HA -0.371 3.544 4.340 -0.708 0.000 0.204 27 Q C 2.651 178.636 176.000 -0.025 0.000 0.982 27 Q CA 3.473 58.995 55.803 -0.470 0.000 0.850 27 Q CB -0.314 27.965 28.738 -0.764 0.000 0.901 27 Q HN -0.498 7.515 8.270 -0.320 0.065 0.422 28 Q N -0.371 119.396 119.800 -0.055 0.000 2.020 28 Q HA -0.355 3.969 4.340 -0.026 0.000 0.202 28 Q C 2.720 178.712 176.000 -0.013 0.000 0.982 28 Q CA 3.176 58.964 55.803 -0.025 0.000 0.838 28 Q CB -0.209 28.515 28.738 -0.023 0.000 0.899 28 Q HN 0.264 8.284 8.270 -0.091 0.195 0.423 29 S N 0.091 115.791 115.700 -0.001 0.000 2.370 29 S HA -0.283 4.198 4.470 0.017 0.000 0.226 29 S C 2.529 177.155 174.600 0.043 0.000 1.033 29 S CA 3.665 61.876 58.200 0.019 0.000 1.011 29 S CB -0.448 62.762 63.200 0.018 0.000 0.852 29 S HN 0.613 8.791 8.310 -0.014 0.123 0.457 30 E N 1.798 122.047 120.200 0.082 0.000 2.007 30 E HA -0.352 4.071 4.350 0.123 0.000 0.194 30 E C 2.214 178.873 176.600 0.099 0.000 0.999 30 E CA 3.319 59.809 56.400 0.151 0.000 0.811 30 E CB 0.124 30.020 29.700 0.328 0.000 0.762 30 E HN 0.107 8.399 8.360 0.076 0.114 0.450 31 V N -1.108 118.824 119.914 0.029 0.000 2.233 31 V HA -0.585 3.235 4.120 -0.501 0.000 0.252 31 V C 1.956 177.896 176.094 -0.257 0.000 1.063 31 V CA 5.104 67.207 62.300 -0.329 0.000 1.032 31 V CB -0.449 31.096 31.823 -0.462 0.000 0.645 31 V HN 0.405 8.573 8.190 0.138 0.104 0.446 32 T N -2.887 111.564 114.554 -0.173 0.000 2.720 32 T HA -0.517 3.656 4.350 -0.295 0.000 0.268 32 T C 2.064 176.788 174.700 0.040 0.000 1.037 32 T CA 4.187 66.222 62.100 -0.109 0.000 1.144 32 T CB -0.391 68.469 68.868 -0.012 0.000 0.864 32 T HN 0.082 8.248 8.240 -0.125 0.000 0.444 33 R N 2.475 123.008 120.500 0.057 0.000 2.082 33 R HA -0.346 4.049 4.340 0.092 0.000 0.234 33 R C 2.364 178.734 176.300 0.116 0.000 1.136 33 R CA 3.674 59.828 56.100 0.089 0.000 0.935 33 R CB -0.124 30.226 30.300 0.083 0.000 0.842 33 R HN -0.059 8.033 8.270 0.041 0.203 0.430 34 I N -0.217 120.441 120.570 0.147 0.000 2.151 34 I HA -0.543 3.711 4.170 0.141 0.000 0.243 34 I C 2.142 178.388 176.117 0.215 0.000 1.080 34 I CA 4.522 65.942 61.300 0.199 0.000 1.339 34 I CB -0.192 38.007 38.000 0.331 0.000 1.039 34 I HN 0.443 8.633 8.210 0.148 0.108 0.409 35 L N -1.050 120.300 121.223 0.212 0.000 2.046 35 L HA -0.537 3.960 4.340 0.262 0.000 0.208 35 L C 2.095 179.119 176.870 0.256 0.000 1.077 35 L CA 3.557 58.525 54.840 0.213 0.000 0.747 35 L CB -0.944 41.103 42.059 -0.020 0.000 0.896 35 L HN 0.495 8.694 8.230 0.135 0.112 0.432 36 D N -0.488 120.053 120.400 0.236 0.000 2.084 36 D HA -0.328 4.457 4.640 0.242 0.000 0.194 36 D C 2.798 179.177 176.300 0.132 0.000 0.990 36 D CA 4.262 58.382 54.000 0.199 0.000 0.826 36 D CB -0.107 40.785 40.800 0.154 0.000 0.971 36 D HN 0.489 8.762 8.370 0.192 0.213 0.453 37 G N -1.165 107.703 108.800 0.113 0.000 2.446 37 G HA2 -0.302 3.699 3.960 0.068 0.000 0.217 37 G HA3 -0.302 3.703 3.960 0.075 0.000 0.217 37 G C 1.112 176.060 174.900 0.080 0.000 1.168 37 G CA 1.602 46.752 45.100 0.083 0.000 0.771 37 G HN 0.266 8.518 8.290 0.118 0.109 0.551 38 K N -1.763 118.697 120.400 0.100 0.000 2.442 38 K HA -0.218 4.140 4.320 0.063 0.000 0.198 38 K C -0.086 176.570 176.600 0.093 0.000 1.042 38 K CA 0.381 56.722 56.287 0.090 0.000 0.958 38 K CB 0.094 32.657 32.500 0.105 0.000 0.766 38 K HN 0.016 8.222 8.250 0.124 0.118 0.474 39 R N -4.823 115.741 120.500 0.107 0.000 3.422 39 R HA -0.427 4.058 4.340 0.092 -0.090 0.267 39 R C -0.764 175.598 176.300 0.103 0.000 1.074 39 R CA 0.506 56.660 56.100 0.090 0.000 0.718 39 R CB -3.413 26.921 30.300 0.055 0.000 1.157 39 R HN -0.232 7.972 8.270 0.121 0.138 0.440 40 I N -1.269 119.402 120.570 0.167 0.000 2.472 40 I HA -0.101 4.147 4.170 0.130 0.000 0.290 40 I C -0.030 176.205 176.117 0.197 0.000 1.016 40 I CA -0.199 61.213 61.300 0.188 0.000 1.348 40 I CB 0.785 38.924 38.000 0.232 0.000 1.417 40 I HN -0.041 8.296 8.210 0.213 0.000 0.521 41 Q N 7.627 127.503 119.800 0.126 0.000 2.344 41 Q HA 0.076 4.398 4.340 -0.030 0.000 0.253 41 Q C -1.533 174.548 176.000 0.135 0.000 1.050 41 Q CA 0.225 56.062 55.803 0.056 0.000 0.912 41 Q CB 0.020 28.776 28.738 0.030 0.000 1.258 41 Q HN 0.336 8.672 8.270 0.110 0.000 0.443 42 Y N 0.282 120.601 120.300 0.032 0.000 2.655 42 Y HA 0.555 5.204 4.550 0.034 -0.078 0.336 42 Y C -2.325 173.583 175.900 0.013 0.000 1.154 42 Y CA -2.372 55.747 58.100 0.030 0.000 1.055 42 Y CB 2.560 41.044 38.460 0.040 0.000 1.295 42 Y HN -0.375 7.706 8.280 -0.331 0.000 0.465 43 Q N 0.531 120.504 119.800 0.287 0.000 2.321 43 Q HA 0.343 4.655 4.340 -0.047 0.000 0.270 43 Q C -1.646 174.499 176.000 0.241 0.000 1.032 43 Q CA -1.653 54.226 55.803 0.127 0.000 0.784 43 Q CB 3.938 32.693 28.738 0.029 0.000 1.264 43 Q HN 0.397 8.776 8.270 0.359 0.107 0.448 44 L N 7.509 128.853 121.223 0.201 0.000 2.385 44 L HA 0.005 4.597 4.340 0.164 -0.154 0.281 44 L C -0.647 176.215 176.870 -0.013 0.000 1.106 44 L CA 0.259 55.186 54.840 0.145 0.000 0.856 44 L CB 0.642 42.803 42.059 0.170 0.000 1.186 44 L HN 0.510 8.809 8.230 0.115 0.000 0.453 45 V N 8.567 128.409 119.914 -0.120 0.000 2.334 45 V HA -0.051 3.954 4.120 -0.193 0.000 0.267 45 V C -1.659 174.328 176.094 -0.179 0.000 1.040 45 V CA -0.396 61.744 62.300 -0.266 0.000 0.866 45 V CB 1.355 32.759 31.823 -0.699 0.000 1.019 45 V HN 0.505 8.499 8.190 -0.114 0.128 0.468 46 D N 7.600 127.939 120.400 -0.102 0.000 2.344 46 D HA 0.135 4.973 4.640 -0.030 -0.215 0.253 46 D C 1.298 177.574 176.300 -0.041 0.000 1.255 46 D CA -0.760 53.211 54.000 -0.048 0.000 0.894 46 D CB 0.152 40.935 40.800 -0.028 0.000 1.067 46 D HN 0.286 8.601 8.370 -0.092 0.000 0.492 47 I N 1.660 122.227 120.570 -0.006 0.000 2.617 47 I HA -0.111 4.073 4.170 0.023 0.000 0.256 47 I C 0.707 176.837 176.117 0.022 0.000 1.167 47 I CA 2.313 63.632 61.300 0.032 0.000 1.469 47 I CB 0.134 38.194 38.000 0.099 0.000 1.098 47 I HN 0.060 8.276 8.210 0.010 0.000 0.436 48 S N -0.376 115.332 115.700 0.014 0.000 2.348 48 S HA -0.402 4.077 4.470 0.014 0.000 0.221 48 S C 1.353 175.956 174.600 0.004 0.000 1.033 48 S CA 2.294 60.500 58.200 0.010 0.000 1.010 48 S CB -0.052 63.151 63.200 0.006 0.000 0.891 48 S HN -0.555 7.870 8.310 0.011 -0.108 0.442 49 Q N 1.022 120.821 119.800 -0.002 0.000 1.978 49 Q HA -0.281 4.057 4.340 -0.004 0.000 0.211 49 Q C 0.633 176.632 176.000 -0.002 0.000 1.013 49 Q CA 2.572 58.372 55.803 -0.005 0.000 0.869 49 Q CB 0.256 28.987 28.738 -0.012 0.000 0.953 49 Q HN -0.456 8.041 8.270 -0.005 -0.230 0.415 50 D N -2.704 117.696 120.400 -0.001 0.000 2.303 50 D HA 0.147 4.788 4.640 0.003 0.000 0.236 50 D C 0.124 176.432 176.300 0.013 0.000 1.068 50 D CA -0.914 53.088 54.000 0.004 0.000 0.830 50 D CB 1.683 42.485 40.800 0.002 0.000 1.109 50 D HN -0.692 7.675 8.370 -0.005 0.000 0.496 51 N N 5.503 124.210 118.700 0.012 0.000 2.149 51 N HA -0.367 4.383 4.740 0.017 0.000 0.188 51 N C 1.365 176.888 175.510 0.021 0.000 1.019 51 N CA 2.974 56.033 53.050 0.015 0.000 0.857 51 N CB 0.135 38.628 38.487 0.010 0.000 0.997 51 N HN 0.489 8.874 8.380 0.008 0.000 0.426 52 A N -0.168 122.663 122.820 0.019 0.000 1.884 52 A HA -0.348 3.983 4.320 0.018 0.000 0.219 52 A C 1.574 179.182 177.584 0.041 0.000 1.197 52 A CA 2.835 54.886 52.037 0.023 0.000 0.637 52 A CB -0.706 18.306 19.000 0.019 0.000 0.827 52 A HN -0.260 7.895 8.150 0.014 0.004 0.450 53 L N -1.993 119.263 121.223 0.054 0.000 1.991 53 L HA -0.529 3.892 4.340 0.135 0.000 0.221 53 L C 1.942 178.881 176.870 0.114 0.000 1.079 53 L CA 3.431 58.333 54.840 0.104 0.000 0.778 53 L CB -0.825 41.280 42.059 0.077 0.000 0.893 53 L HN -0.591 7.661 8.230 0.038 0.000 0.437 54 R N -2.213 118.333 120.500 0.076 0.000 2.165 54 R HA -0.506 3.881 4.340 0.078 0.000 0.254 54 R C 2.106 178.427 176.300 0.035 0.000 1.153 54 R CA 3.534 59.669 56.100 0.058 0.000 0.971 54 R CB -0.686 29.634 30.300 0.034 0.000 0.878 54 R HN -0.269 7.972 8.270 0.058 0.064 0.449 55 D N -2.228 118.187 120.400 0.026 0.000 2.107 55 D HA -0.123 4.513 4.640 -0.007 0.000 0.204 55 D C 2.016 178.312 176.300 -0.007 0.000 0.978 55 D CA 2.805 56.807 54.000 0.003 0.000 0.852 55 D CB -0.156 40.646 40.800 0.003 0.000 1.008 55 D HN -0.129 8.149 8.370 0.031 0.111 0.458 56 E N 0.626 120.837 120.200 0.019 0.000 2.164 56 E HA -0.423 3.923 4.350 -0.006 0.000 0.206 56 E C 2.438 179.014 176.600 -0.040 0.000 1.032 56 E CA 2.992 59.402 56.400 0.018 0.000 0.832 56 E CB -0.256 29.492 29.700 0.081 0.000 0.742 56 E HN 0.084 8.362 8.360 0.034 0.103 0.460 57 M N -0.998 118.586 119.600 -0.028 0.000 2.077 57 M HA -0.389 3.815 4.480 -0.460 0.000 0.261 57 M C 1.574 177.738 176.300 -0.227 0.000 1.070 57 M CA 4.613 59.782 55.300 -0.218 0.000 1.125 57 M CB -0.050 32.507 32.600 -0.072 0.000 1.339 57 M HN 0.722 8.927 8.290 0.060 0.120 0.409 58 R N -1.245 119.180 120.500 -0.125 0.000 2.096 58 R HA -0.400 3.877 4.340 -0.132 -0.016 0.240 58 R C 2.935 179.135 176.300 -0.165 0.000 1.139 58 R CA 4.111 60.136 56.100 -0.124 0.000 0.952 58 R CB -0.569 29.691 30.300 -0.066 0.000 0.854 58 R HN -0.581 7.581 8.270 -0.067 0.068 0.436 59 T N 2.404 116.877 114.554 -0.135 0.000 2.622 59 T HA -0.424 3.856 4.350 -0.115 0.000 0.266 59 T C 2.113 176.690 174.700 -0.205 0.000 1.047 59 T CA 4.867 66.887 62.100 -0.133 0.000 1.159 59 T CB -0.064 68.753 68.868 -0.086 0.000 0.863 59 T HN -0.103 8.076 8.240 -0.102 0.000 0.422 60 L N 0.090 121.168 121.223 -0.243 0.000 1.978 60 L HA -0.482 3.725 4.340 -0.220 0.000 0.218 60 L C 1.985 178.500 176.870 -0.591 0.000 1.075 60 L CA 2.747 57.396 54.840 -0.319 0.000 0.767 60 L CB -0.168 41.702 42.059 -0.316 0.000 0.890 60 L HN -0.251 7.854 8.230 -0.208 0.000 0.434 61 A N -3.571 118.765 122.820 -0.807 0.000 1.859 61 A HA -0.297 1.979 4.320 -3.406 0.000 0.217 61 A C 0.922 178.035 177.584 -0.785 0.000 1.198 61 A CA 1.970 53.159 52.037 -1.414 0.000 0.629 61 A CB 0.489 19.080 19.000 -0.682 0.000 0.830 61 A HN 0.103 7.900 8.150 -0.587 0.000 0.446 62 G N -3.038 105.539 108.800 -0.372 0.000 2.330 62 G HA2 -0.180 3.766 3.960 -0.151 0.000 0.125 62 G HA3 -0.180 3.694 3.960 -0.142 0.000 0.125 62 G C -1.707 173.134 174.900 -0.098 0.000 1.060 62 G CA -0.339 44.653 45.100 -0.180 0.000 0.743 62 G HN 0.086 8.073 8.290 -0.323 0.109 0.480 63 N N -0.491 118.148 118.700 -0.102 0.000 2.827 63 N HA 0.293 5.009 4.740 -0.040 0.000 0.248 63 N C -2.302 173.176 175.510 -0.053 0.000 1.074 63 N CA -1.483 51.534 53.050 -0.054 0.000 1.042 63 N CB 1.941 40.412 38.487 -0.028 0.000 1.684 63 N HN -0.220 8.077 8.380 -0.138 0.000 0.542 64 P HA 0.059 4.458 4.420 -0.035 0.000 0.221 64 P C -0.489 176.800 177.300 -0.019 0.000 1.155 64 P CA 1.292 64.375 63.100 -0.028 0.000 0.812 64 P CB 0.705 32.392 31.700 -0.021 0.000 0.801 65 K N -1.957 118.435 120.400 -0.013 0.000 2.862 65 K HA 0.059 4.376 4.320 -0.005 0.000 0.229 65 K C -1.228 175.371 176.600 -0.002 0.000 1.107 65 K CA -1.205 55.078 56.287 -0.006 0.000 1.222 65 K CB -1.217 31.282 32.500 -0.002 0.000 1.067 65 K HN 0.183 8.425 8.250 -0.013 0.000 0.464 66 A N -0.536 122.279 122.820 -0.009 0.000 2.257 66 A HA 0.234 4.561 4.320 0.012 0.000 0.289 66 A C -2.109 175.479 177.584 0.007 0.000 1.095 66 A CA -0.814 51.222 52.037 -0.002 0.000 0.836 66 A CB 1.941 20.925 19.000 -0.027 0.000 1.111 66 A HN -0.664 7.379 8.150 -0.019 0.096 0.497 67 T N -5.713 108.854 114.554 0.021 0.000 2.802 67 T HA 0.296 4.660 4.350 0.023 0.000 0.311 67 T C -2.808 171.918 174.700 0.043 0.000 1.405 67 T CA -3.258 58.857 62.100 0.025 0.000 1.016 67 T CB 2.116 70.992 68.868 0.014 0.000 1.352 67 T HN -0.213 8.048 8.240 0.034 0.000 0.498 68 P HA 0.323 4.916 4.420 0.081 -0.124 0.274 68 P C -2.075 175.244 177.300 0.032 0.000 1.256 68 P CA -1.792 61.343 63.100 0.058 0.000 0.795 68 P CB -0.707 31.029 31.700 0.060 0.000 1.038 69 P HA 0.112 4.730 4.420 0.067 -0.158 0.286 69 P C -0.921 176.442 177.300 0.104 0.000 1.293 69 P CA -0.953 62.184 63.100 0.062 0.000 0.770 69 P CB 1.225 32.936 31.700 0.019 0.000 1.206 70 Q N -3.743 116.131 119.800 0.122 0.000 2.331 70 Q HA 0.272 4.714 4.340 0.171 0.000 0.249 70 Q C -1.042 175.060 176.000 0.171 0.000 0.913 70 Q CA 0.089 55.985 55.803 0.155 0.000 0.874 70 Q CB 3.086 31.882 28.738 0.098 0.000 1.384 70 Q HN -0.293 8.045 8.270 0.114 0.000 0.427 71 I N 6.062 126.715 120.570 0.139 0.000 2.365 71 I HA 0.390 4.786 4.170 0.107 -0.162 0.291 71 I C -0.987 175.204 176.117 0.123 0.000 1.004 71 I CA -0.171 61.197 61.300 0.114 0.000 1.311 71 I CB 1.144 39.217 38.000 0.121 0.000 1.401 71 I HN -0.213 8.090 8.210 0.155 0.000 0.491 72 V N 6.169 126.178 119.914 0.158 0.000 2.841 72 V HA 0.330 4.620 4.120 0.118 -0.099 0.310 72 V C -2.067 174.105 176.094 0.130 0.000 1.090 72 V CA -1.333 61.062 62.300 0.158 0.000 0.930 72 V CB 3.861 35.820 31.823 0.227 0.000 1.014 72 V HN 0.687 8.988 8.190 0.184 0.000 0.425 73 N N 4.140 122.904 118.700 0.107 0.000 2.524 73 N HA 0.204 5.120 4.740 0.104 -0.115 0.261 73 N C 0.882 176.470 175.510 0.130 0.000 0.998 73 N CA -1.309 51.806 53.050 0.108 0.000 0.915 73 N CB 1.823 40.355 38.487 0.074 0.000 1.187 73 N HN 0.492 8.822 8.380 0.114 0.118 0.507 74 G N 9.256 118.117 108.800 0.101 0.000 4.011 74 G HA2 -0.600 3.395 3.960 0.059 0.000 0.348 74 G HA3 -0.600 3.398 3.960 0.064 0.000 0.348 74 G C -0.266 174.639 174.900 0.009 0.000 1.310 74 G CA 2.329 47.466 45.100 0.061 0.000 1.056 74 G HN 1.101 9.318 8.290 0.103 0.135 0.728 75 N N 3.441 122.078 118.700 -0.105 0.000 2.305 75 N HA 0.235 4.924 4.740 -0.084 0.000 0.248 75 N C -1.443 173.860 175.510 -0.344 0.000 1.290 75 N CA -0.227 52.697 53.050 -0.211 0.000 0.873 75 N CB 1.579 39.902 38.487 -0.273 0.000 1.261 75 N HN -0.315 7.983 8.380 -0.135 0.002 0.504 76 H N -0.674 118.418 119.070 0.037 0.000 2.621 76 H HA 0.214 4.798 4.556 0.046 0.000 0.360 76 H C -1.887 173.483 175.328 0.070 0.000 1.163 76 H CA -0.971 55.097 56.048 0.033 0.000 1.194 76 H CB 3.181 32.935 29.762 -0.013 0.000 1.649 76 H HN 0.291 8.457 8.280 0.054 0.147 0.532 77 Y N 4.747 125.077 120.300 0.049 0.000 2.491 77 Y HA 0.164 4.691 4.550 -0.038 0.000 0.334 77 Y C -0.726 175.134 175.900 -0.066 0.000 0.969 77 Y CA -1.081 57.006 58.100 -0.021 0.000 1.241 77 Y CB -0.991 37.456 38.460 -0.022 0.000 1.105 77 Y HN 0.212 8.671 8.280 0.298 0.000 0.503 78 C N 6.345 125.393 119.300 -0.420 0.000 2.504 78 C HA -0.267 3.667 4.460 -0.878 0.000 0.285 78 C C 0.199 174.778 174.990 -0.685 0.000 1.225 78 C CA 2.126 60.647 59.018 -0.829 0.000 1.755 78 C CB 1.200 28.372 27.740 -0.948 0.000 2.065 78 C HN -0.043 8.070 8.230 -0.196 0.000 0.452 79 G N -3.965 104.557 108.800 -0.464 0.000 2.452 79 G HA2 0.017 3.304 3.960 -1.122 0.000 0.224 79 G HA3 0.017 4.081 3.960 0.174 0.000 0.224 79 G C -3.357 171.575 174.900 0.052 0.000 1.208 79 G CA -0.546 44.357 45.100 -0.328 0.000 0.946 79 G HN -0.852 7.260 8.290 -0.296 0.000 0.481 80 D N -0.888 119.596 120.400 0.141 0.000 2.588 80 D HA 0.258 5.023 4.640 0.208 0.000 0.268 80 D C 0.260 176.657 176.300 0.163 0.000 1.176 80 D CA -1.813 52.295 54.000 0.180 0.000 1.080 80 D CB 1.936 42.842 40.800 0.175 0.000 1.186 80 D HN -0.108 8.319 8.370 0.095 0.000 0.619 81 Y N 0.306 120.631 120.300 0.041 0.000 2.165 81 Y HA -0.491 4.056 4.550 -0.004 0.000 0.286 81 Y C 1.209 177.151 175.900 0.070 0.000 1.155 81 Y CA 5.071 63.191 58.100 0.033 0.000 1.164 81 Y CB 0.554 39.018 38.460 0.006 0.000 0.978 81 Y HN 0.564 9.022 8.280 0.297 0.000 0.513 82 E N -0.424 119.846 120.200 0.117 0.000 2.012 82 E HA -0.459 3.805 4.350 -0.144 0.000 0.197 82 E C 2.263 178.734 176.600 -0.216 0.000 1.007 82 E CA 3.429 59.803 56.400 -0.043 0.000 0.816 82 E CB -0.544 29.202 29.700 0.077 0.000 0.762 82 E HN -0.169 8.532 8.360 0.300 -0.161 0.451 83 L N -0.998 120.102 121.223 -0.206 0.000 2.051 83 L HA -0.353 3.774 4.340 -0.356 0.000 0.214 83 L C 2.179 178.500 176.870 -0.916 0.000 1.076 83 L CA 3.757 58.327 54.840 -0.450 0.000 0.758 83 L CB -0.519 41.360 42.059 -0.299 0.000 0.890 83 L HN 0.681 9.428 8.230 -0.083 -0.567 0.433 84 F N -0.580 118.829 119.950 -0.902 0.000 2.039 84 F HA -0.389 3.330 4.527 -1.346 0.000 0.294 84 F C 1.700 177.170 175.800 -0.549 0.000 1.130 84 F CA 3.973 61.491 58.000 -0.804 0.000 1.189 84 F CB 0.180 38.996 39.000 -0.306 0.000 0.983 84 F HN -0.104 7.968 8.300 -0.258 0.073 0.471 85 V N -0.019 119.678 119.914 -0.362 0.000 2.317 85 V HA -0.646 3.189 4.120 -0.476 0.000 0.251 85 V C 1.905 177.740 176.094 -0.433 0.000 1.065 85 V CA 4.428 66.456 62.300 -0.455 0.000 1.049 85 V CB -0.613 30.861 31.823 -0.583 0.000 0.651 85 V HN 0.740 8.697 8.190 -0.194 0.116 0.450 86 E N -0.985 118.980 120.200 -0.392 0.000 2.013 86 E HA -0.488 3.726 4.350 -0.227 0.000 0.202 86 E C 2.104 178.511 176.600 -0.321 0.000 1.018 86 E CA 3.573 59.791 56.400 -0.303 0.000 0.834 86 E CB -0.268 29.270 29.700 -0.269 0.000 0.770 86 E HN 0.650 8.653 8.360 -0.396 0.119 0.459 87 A N 0.080 122.650 122.820 -0.417 0.000 1.884 87 A HA -0.281 3.904 4.320 -0.225 0.000 0.219 87 A C 2.732 180.124 177.584 -0.319 0.000 1.197 87 A CA 3.076 54.915 52.037 -0.330 0.000 0.637 87 A CB -0.547 18.251 19.000 -0.337 0.000 0.827 87 A HN -0.488 7.332 8.150 -0.550 0.000 0.450 88 V N -1.312 118.311 119.914 -0.487 0.000 2.250 88 V HA -0.647 3.250 4.120 -0.371 0.000 0.253 88 V C 2.959 178.900 176.094 -0.255 0.000 1.065 88 V CA 4.367 66.406 62.300 -0.434 0.000 1.039 88 V CB -0.440 30.995 31.823 -0.647 0.000 0.647 88 V HN 0.367 8.138 8.190 -0.697 0.000 0.446 89 E N -0.755 119.302 120.200 -0.238 0.000 2.077 89 E HA -0.291 3.982 4.350 -0.129 0.000 0.193 89 E C 1.877 178.402 176.600 -0.124 0.000 0.989 89 E CA 2.688 58.996 56.400 -0.153 0.000 0.800 89 E CB -0.268 29.350 29.700 -0.136 0.000 0.746 89 E HN 0.148 8.165 8.360 -0.288 0.170 0.452 90 Q N -3.177 116.540 119.800 -0.138 0.000 2.515 90 Q HA -0.039 4.251 4.340 -0.084 0.000 0.212 90 Q C -0.840 175.105 176.000 -0.091 0.000 0.970 90 Q CA -0.311 55.430 55.803 -0.103 0.000 0.941 90 Q CB -0.542 28.134 28.738 -0.103 0.000 0.998 90 Q HN -0.292 7.676 8.270 -0.175 0.197 0.518 91 D N -3.435 116.901 120.400 -0.107 0.000 2.870 91 D HA -0.312 4.361 4.640 -0.098 -0.092 0.228 91 D C -0.479 175.778 176.300 -0.073 0.000 1.147 91 D CA 1.732 55.680 54.000 -0.086 0.000 0.757 91 D CB -1.481 39.283 40.800 -0.059 0.000 1.091 91 D HN -0.103 7.953 8.370 -0.136 0.232 0.429 92 T N -7.401 107.100 114.554 -0.088 0.000 3.331 92 T HA 0.250 4.577 4.350 -0.039 0.000 0.282 92 T C 0.061 174.738 174.700 -0.040 0.000 1.010 92 T CA -0.998 61.069 62.100 -0.055 0.000 0.928 92 T CB 1.418 70.258 68.868 -0.047 0.000 1.154 92 T HN 0.064 8.101 8.240 -0.122 0.130 0.516 93 L N 2.911 124.087 121.223 -0.078 0.000 2.265 93 L HA -0.308 4.012 4.340 -0.034 0.000 0.215 93 L C 0.836 177.732 176.870 0.044 0.000 1.117 93 L CA 2.936 57.744 54.840 -0.053 0.000 0.782 93 L CB -0.156 41.800 42.059 -0.172 0.000 0.914 93 L HN 0.177 8.287 8.230 -0.108 0.056 0.441 94 Q N -3.078 116.730 119.800 0.013 0.000 2.230 94 Q HA -0.335 4.020 4.340 0.025 0.000 0.202 94 Q C 1.908 177.915 176.000 0.011 0.000 0.963 94 Q CA 3.490 59.302 55.803 0.015 0.000 0.866 94 Q CB -0.439 28.301 28.738 0.003 0.000 0.931 94 Q HN 0.296 8.527 8.270 -0.010 0.032 0.452 95 E N -0.257 119.957 120.200 0.023 0.000 2.042 95 E HA -0.194 4.152 4.350 -0.007 0.000 0.189 95 E C 1.460 178.085 176.600 0.041 0.000 0.974 95 E CA 2.132 58.543 56.400 0.018 0.000 0.806 95 E CB 0.322 30.031 29.700 0.016 0.000 0.769 95 E HN -0.295 7.921 8.360 0.023 0.158 0.451 96 F N -0.374 119.533 119.950 -0.072 0.000 2.043 96 F HA -0.386 4.095 4.527 -0.076 0.000 0.297 96 F C 0.660 176.428 175.800 -0.055 0.000 1.118 96 F CA 2.472 60.428 58.000 -0.074 0.000 1.202 96 F CB 0.235 39.179 39.000 -0.092 0.000 0.965 96 F HN -0.557 7.864 8.300 0.200 0.000 0.482 97 L N -4.088 116.981 121.223 -0.257 0.000 2.469 97 L HA -0.162 3.803 4.340 -0.625 0.000 0.172 97 L C 0.488 177.229 176.870 -0.215 0.000 1.042 97 L CA 0.616 55.257 54.840 -0.331 0.000 0.992 97 L CB 0.194 42.200 42.059 -0.089 0.000 1.556 97 L HN -0.846 7.408 8.230 0.039 0.000 0.497 98 K N -1.174 119.145 120.400 -0.135 0.000 3.135 98 K HA 0.151 4.383 4.320 -0.147 0.000 0.210 98 K C -0.753 175.815 176.600 -0.053 0.000 1.176 98 K CA -0.156 56.063 56.287 -0.114 0.000 1.064 98 K CB -1.007 31.424 32.500 -0.116 0.000 1.009 98 K HN 0.107 8.301 8.250 -0.093 0.000 0.472 99 L N -1.643 119.557 121.223 -0.038 0.000 2.269 99 L HA 0.056 4.394 4.340 -0.003 0.000 0.200 99 L C 0.821 177.680 176.870 -0.018 0.000 1.069 99 L CA 0.888 55.721 54.840 -0.012 0.000 0.804 99 L CB 0.915 42.977 42.059 0.006 0.000 0.987 99 L HN -0.284 7.865 8.230 -0.046 0.054 0.468 100 A N 0.000 122.805 122.820 -0.025 0.000 2.254 100 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 100 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 100 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 100 A HN 0.000 8.133 8.150 -0.028 0.000 0.486