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 1qqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVEEVIEMQ GLSLDPTSHR VMAGEEPLEM GPTEFKLLHF FMTHPERVYS DATA SEQUENCE REQLLNHVWG TNVYVEDRTV DVHIRRLRKA LEPGGHDRMV QTVRGTGYRF DATA SEQUENCE STRF 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 M HA 0.000 4.483 4.480 0.006 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 3.862 126.685 122.820 0.005 0.000 2.511 2 A HA 0.295 4.619 4.320 0.007 0.000 0.292 2 A C -2.463 175.123 177.584 0.004 0.000 1.045 2 A CA 0.114 52.154 52.037 0.006 0.000 0.870 2 A CB 1.414 20.417 19.000 0.005 0.000 1.361 2 A HN -0.150 8.003 8.150 0.004 0.000 0.396 3 V N 3.002 122.920 119.914 0.005 0.000 2.716 3 V HA 0.113 4.235 4.120 0.003 0.000 0.284 3 V C -1.166 174.931 176.094 0.005 0.000 1.129 3 V CA -0.080 62.222 62.300 0.004 0.000 0.926 3 V CB 1.422 33.246 31.823 0.001 0.000 1.051 3 V HN 0.156 8.349 8.190 0.006 0.000 0.458 4 E N 5.818 126.022 120.200 0.007 0.000 3.287 4 E HA -0.351 4.005 4.350 0.011 0.000 0.405 4 E C -0.797 175.810 176.600 0.012 0.000 1.541 4 E CA 1.982 58.388 56.400 0.011 0.000 1.405 4 E CB -0.407 29.300 29.700 0.012 0.000 1.576 4 E HN 0.210 8.574 8.360 0.006 0.000 0.474 5 E N 2.979 123.187 120.200 0.014 0.000 2.173 5 E HA 0.192 4.552 4.350 0.016 0.000 0.249 5 E C -1.486 175.121 176.600 0.011 0.000 0.923 5 E CA -0.993 55.417 56.400 0.017 0.000 0.754 5 E CB 0.125 29.842 29.700 0.029 0.000 1.177 5 E HN 0.188 8.556 8.360 0.014 0.000 0.430 6 V N 5.861 125.782 119.914 0.011 0.000 2.389 6 V HA -0.063 4.204 4.120 0.004 -0.145 0.264 6 V C 0.034 176.138 176.094 0.016 0.000 1.049 6 V CA 0.096 62.402 62.300 0.010 0.000 0.932 6 V CB 0.211 32.042 31.823 0.013 0.000 1.011 6 V HN 0.324 8.522 8.190 0.012 0.000 0.475 7 I N 10.089 130.667 120.570 0.013 0.000 2.329 7 I HA -0.064 4.124 4.170 0.031 0.000 0.295 7 I C -0.964 175.177 176.117 0.040 0.000 1.109 7 I CA 0.004 61.321 61.300 0.028 0.000 1.297 7 I CB -0.458 37.560 38.000 0.029 0.000 1.433 7 I HN 0.547 8.755 8.210 -0.003 0.000 0.509 8 E N 8.822 129.048 120.200 0.044 0.000 1.993 8 E HA 0.169 4.691 4.350 0.059 -0.136 0.271 8 E C -1.270 175.373 176.600 0.071 0.000 1.008 8 E CA -0.610 55.822 56.400 0.054 0.000 0.814 8 E CB 0.093 29.817 29.700 0.040 0.000 1.098 8 E HN 0.191 8.573 8.360 0.037 0.000 0.407 9 M N 4.371 124.034 119.600 0.105 0.000 2.197 9 M HA 0.221 4.756 4.480 0.092 0.000 0.301 9 M C -0.574 175.807 176.300 0.134 0.000 0.987 9 M CA -0.593 54.783 55.300 0.128 0.000 0.921 9 M CB 2.669 35.391 32.600 0.203 0.000 1.569 9 M HN -0.037 8.322 8.290 0.115 0.000 0.431 10 Q N 4.464 124.312 119.800 0.079 0.000 2.494 10 Q HA -0.388 3.962 4.340 0.016 0.000 0.266 10 Q C -0.476 175.614 176.000 0.149 0.000 1.053 10 Q CA 0.833 56.670 55.803 0.057 0.000 1.029 10 Q CB -1.020 27.707 28.738 -0.018 0.000 1.423 10 Q HN 0.919 9.223 8.270 0.057 0.000 0.516 11 G N -6.627 102.249 108.800 0.126 0.000 2.234 11 G HA2 -0.373 3.636 3.960 0.083 0.000 0.260 11 G HA3 -0.373 3.680 3.960 0.156 0.000 0.260 11 G C -1.649 173.320 174.900 0.115 0.000 0.987 11 G CA -0.023 45.152 45.100 0.125 0.000 0.625 11 G HN -0.176 8.143 8.290 0.093 0.026 0.532 12 L N 2.224 123.541 121.223 0.157 0.000 2.385 12 L HA 0.093 4.584 4.340 0.038 -0.128 0.285 12 L C -1.045 175.877 176.870 0.087 0.000 1.125 12 L CA -0.927 53.982 54.840 0.115 0.000 0.890 12 L CB -0.292 41.900 42.059 0.221 0.000 1.251 12 L HN -0.360 7.785 8.230 0.204 0.208 0.445 13 S N 7.936 123.668 115.700 0.052 0.000 2.405 13 S HA 0.119 4.759 4.470 0.047 -0.142 0.291 13 S C -1.414 173.211 174.600 0.041 0.000 1.137 13 S CA 0.155 58.381 58.200 0.043 0.000 1.061 13 S CB -0.044 63.176 63.200 0.033 0.000 1.001 13 S HN 0.786 9.118 8.310 0.036 0.000 0.507 14 L N 7.713 128.953 121.223 0.028 0.000 2.289 14 L HA 0.446 4.965 4.340 0.070 -0.138 0.285 14 L C -2.527 174.358 176.870 0.026 0.000 1.049 14 L CA -0.913 53.936 54.840 0.015 0.000 0.804 14 L CB 3.393 45.388 42.059 -0.106 0.000 1.195 14 L HN 0.760 8.895 8.230 0.026 0.111 0.428 15 D N 5.864 126.323 120.400 0.099 0.000 2.454 15 D HA 0.547 5.191 4.640 0.007 0.000 0.247 15 D C -1.612 174.713 176.300 0.042 0.000 1.129 15 D CA -3.205 50.821 54.000 0.043 0.000 0.877 15 D CB 2.147 42.963 40.800 0.025 0.000 1.082 15 D HN 0.710 9.205 8.370 0.208 0.000 0.537 16 P HA -0.017 4.309 4.420 -0.157 0.000 0.223 16 P C -0.157 177.073 177.300 -0.116 0.000 1.151 16 P CA 1.227 64.222 63.100 -0.175 0.000 0.787 16 P CB 0.558 32.099 31.700 -0.264 0.000 0.788 17 T N -0.295 114.234 114.554 -0.042 0.000 2.668 17 T HA -0.186 4.179 4.350 0.026 0.000 0.262 17 T C 0.651 175.357 174.700 0.010 0.000 1.045 17 T CA 3.026 65.126 62.100 0.001 0.000 1.152 17 T CB -0.012 68.854 68.868 -0.003 0.000 0.864 17 T HN -0.158 8.259 8.240 -0.038 -0.199 0.419 18 S N -1.411 114.268 115.700 -0.034 0.000 2.605 18 S HA 0.057 4.501 4.470 -0.043 0.000 0.217 18 S C -0.942 173.592 174.600 -0.110 0.000 0.958 18 S CA 0.102 58.270 58.200 -0.052 0.000 0.919 18 S CB 0.315 63.488 63.200 -0.045 0.000 0.780 18 S HN -0.428 8.244 8.310 -0.041 -0.386 0.507 19 H N -1.681 117.087 119.070 -0.504 0.000 2.677 19 H HA -0.414 2.823 4.556 -2.267 -0.042 0.321 19 H C -1.865 173.025 175.328 -0.729 0.000 1.171 19 H CA 1.502 56.817 56.048 -1.222 0.000 1.139 19 H CB -2.677 26.466 29.762 -1.032 0.000 1.515 19 H HN -0.379 7.576 8.280 -0.241 0.180 0.423 20 R N -1.140 119.255 120.500 -0.175 0.000 2.750 20 R HA 0.277 4.634 4.340 0.028 0.000 0.281 20 R C -3.122 173.305 176.300 0.211 0.000 0.972 20 R CA -1.384 54.741 56.100 0.041 0.000 0.912 20 R CB 3.610 33.911 30.300 0.002 0.000 1.187 20 R HN -0.472 7.727 8.270 -0.119 0.000 0.464 21 V N 4.460 124.476 119.914 0.170 0.000 2.638 21 V HA 0.662 5.045 4.120 0.123 -0.190 0.306 21 V C -1.572 174.558 176.094 0.060 0.000 1.052 21 V CA -1.088 61.290 62.300 0.130 0.000 0.885 21 V CB 3.642 35.548 31.823 0.138 0.000 0.999 21 V HN 0.326 8.592 8.190 0.126 0.000 0.424 22 M N 5.522 125.143 119.600 0.034 0.000 2.151 22 M HA 0.550 5.206 4.480 0.001 -0.176 0.290 22 M C -1.724 174.563 176.300 -0.021 0.000 0.965 22 M CA -1.052 54.252 55.300 0.007 0.000 0.930 22 M CB 3.928 36.535 32.600 0.012 0.000 1.560 22 M HN 0.751 8.958 8.290 0.041 0.108 0.438 23 A N 4.533 127.311 122.820 -0.069 0.000 2.981 23 A HA 0.129 4.348 4.320 -0.170 0.000 0.280 23 A C 0.443 177.979 177.584 -0.080 0.000 1.743 23 A CA -0.005 51.938 52.037 -0.157 0.000 1.430 23 A CB -1.664 17.158 19.000 -0.296 0.000 1.085 23 A HN 0.544 8.657 8.150 -0.061 0.000 0.597 24 G N 5.511 114.298 108.800 -0.022 0.000 2.990 24 G HA2 -0.419 3.600 3.960 0.023 0.000 0.225 24 G HA3 -0.419 3.547 3.960 0.010 0.000 0.225 24 G C -0.340 174.562 174.900 0.003 0.000 1.304 24 G CA 1.737 46.841 45.100 0.006 0.000 0.816 24 G HN 0.425 8.679 8.290 -0.009 0.030 0.528 25 E N 1.375 121.570 120.200 -0.007 0.000 2.586 25 E HA 0.104 4.455 4.350 0.001 0.000 0.225 25 E C -0.666 175.930 176.600 -0.007 0.000 1.064 25 E CA -0.329 56.069 56.400 -0.003 0.000 1.695 25 E CB 2.072 31.772 29.700 0.001 0.000 2.917 25 E HN -0.021 8.228 8.360 -0.020 0.099 1.096 26 E N 3.015 123.206 120.200 -0.016 0.000 2.406 26 E HA 0.098 4.443 4.350 -0.008 0.000 0.258 26 E C -2.219 174.372 176.600 -0.014 0.000 1.043 26 E CA -1.293 55.097 56.400 -0.016 0.000 0.929 26 E CB -0.367 29.319 29.700 -0.024 0.000 0.969 26 E HN -0.548 7.800 8.360 -0.021 0.000 0.462 27 P HA 0.127 4.688 4.420 0.010 -0.135 0.271 27 P C -1.015 176.290 177.300 0.009 0.000 1.216 27 P CA -0.338 62.766 63.100 0.006 0.000 0.771 27 P CB 0.700 32.404 31.700 0.007 0.000 0.864 28 L N 4.361 125.598 121.223 0.022 0.000 2.377 28 L HA 0.364 4.718 4.340 0.023 0.000 0.270 28 L C -0.941 175.963 176.870 0.057 0.000 0.991 28 L CA -0.886 53.974 54.840 0.032 0.000 0.851 28 L CB 0.697 42.772 42.059 0.027 0.000 1.218 28 L HN 0.705 8.954 8.230 0.031 0.000 0.420 29 E N 4.655 124.883 120.200 0.046 0.000 2.277 29 E HA 0.211 4.597 4.350 0.061 0.000 0.274 29 E C -0.640 175.998 176.600 0.063 0.000 1.022 29 E CA 0.044 56.474 56.400 0.050 0.000 0.853 29 E CB 1.155 30.871 29.700 0.027 0.000 1.086 29 E HN 0.220 8.600 8.360 0.034 0.000 0.397 30 M N -2.625 117.022 119.600 0.078 0.000 3.147 30 M HA 0.181 4.701 4.480 0.066 0.000 0.276 30 M C -1.427 174.926 176.300 0.089 0.000 1.211 30 M CA -0.549 54.803 55.300 0.087 0.000 0.820 30 M CB 2.180 34.847 32.600 0.112 0.000 1.621 30 M HN -0.173 8.162 8.290 0.075 0.000 0.507 31 G N -1.112 107.746 108.800 0.096 0.000 2.636 31 G HA2 0.195 4.187 3.960 0.054 0.000 0.246 31 G HA3 0.195 4.407 3.960 0.112 -0.185 0.246 31 G C -0.534 174.425 174.900 0.098 0.000 1.216 31 G CA -1.516 43.637 45.100 0.087 0.000 0.854 31 G HN -0.085 8.534 8.290 0.102 -0.268 0.572 32 P HA -0.136 4.375 4.420 0.153 0.000 0.216 32 P C 1.170 178.482 177.300 0.021 0.000 1.153 32 P CA 2.187 65.321 63.100 0.057 0.000 0.848 32 P CB 0.083 31.752 31.700 -0.051 0.000 0.787 33 T N -0.436 114.026 114.554 -0.153 0.000 2.746 33 T HA -0.358 3.642 4.350 -0.583 0.000 0.267 33 T C 1.821 176.353 174.700 -0.280 0.000 1.039 33 T CA 5.363 67.184 62.100 -0.464 0.000 1.142 33 T CB -1.008 67.319 68.868 -0.900 0.000 0.866 33 T HN -0.034 8.139 8.240 -0.111 0.000 0.444 34 E N 1.789 121.979 120.200 -0.016 0.000 2.077 34 E HA -0.270 4.106 4.350 0.043 0.000 0.193 34 E C 2.089 178.720 176.600 0.052 0.000 0.989 34 E CA 3.948 60.385 56.400 0.061 0.000 0.800 34 E CB -0.738 29.045 29.700 0.137 0.000 0.746 34 E HN 0.208 8.610 8.360 0.070 0.000 0.452 35 F N 1.405 121.338 119.950 -0.027 0.000 2.134 35 F HA -0.305 4.214 4.527 -0.014 0.000 0.299 35 F C 1.270 177.038 175.800 -0.054 0.000 1.097 35 F CA 3.536 61.520 58.000 -0.026 0.000 1.264 35 F CB 0.422 39.429 39.000 0.012 0.000 1.001 35 F HN -0.052 8.323 8.300 0.253 0.076 0.479 36 K N 0.251 120.675 120.400 0.041 0.000 2.002 36 K HA -0.415 3.930 4.320 0.043 0.000 0.209 36 K C 2.183 178.657 176.600 -0.210 0.000 1.048 36 K CA 3.646 59.889 56.287 -0.073 0.000 0.930 36 K CB -0.036 32.363 32.500 -0.169 0.000 0.714 36 K HN 0.109 8.234 8.250 0.095 0.182 0.438 37 L N -1.056 120.007 121.223 -0.265 0.000 1.997 37 L HA -0.433 3.619 4.340 -0.479 0.000 0.216 37 L C 2.266 178.980 176.870 -0.260 0.000 1.074 37 L CA 3.104 57.750 54.840 -0.323 0.000 0.763 37 L CB -0.451 41.534 42.059 -0.123 0.000 0.890 37 L HN 0.049 8.118 8.230 -0.269 0.000 0.434 38 L N -2.192 118.958 121.223 -0.121 0.000 2.017 38 L HA -0.457 3.886 4.340 0.005 0.000 0.208 38 L C 1.575 178.266 176.870 -0.298 0.000 1.073 38 L CA 3.227 57.971 54.840 -0.161 0.000 0.745 38 L CB -0.651 41.275 42.059 -0.221 0.000 0.894 38 L HN -0.303 7.849 8.230 -0.130 0.000 0.432 39 H N -0.338 118.423 119.070 -0.514 0.000 2.319 39 H HA -0.439 3.851 4.556 -0.443 0.000 0.299 39 H C 1.845 177.038 175.328 -0.223 0.000 1.092 39 H CA 3.169 58.958 56.048 -0.432 0.000 1.302 39 H CB 0.528 30.011 29.762 -0.466 0.000 1.373 39 H HN 0.238 8.154 8.280 -0.427 0.108 0.497 40 F N 1.416 121.134 119.950 -0.386 0.000 2.134 40 F HA -0.291 4.037 4.527 -0.333 0.000 0.299 40 F C 2.115 177.771 175.800 -0.241 0.000 1.097 40 F CA 2.841 60.599 58.000 -0.404 0.000 1.264 40 F CB -0.186 38.455 39.000 -0.599 0.000 1.001 40 F HN 0.565 8.696 8.300 -0.098 0.110 0.479 41 F N -0.838 118.889 119.950 -0.371 0.000 2.171 41 F HA -0.386 3.941 4.527 -0.332 0.000 0.300 41 F C 1.956 177.444 175.800 -0.520 0.000 1.090 41 F CA 3.106 60.811 58.000 -0.493 0.000 1.293 41 F CB -0.682 37.875 39.000 -0.739 0.000 1.013 41 F HN 0.285 8.205 8.300 -0.332 0.181 0.486 42 M N -2.911 116.471 119.600 -0.363 0.000 2.132 42 M HA -0.270 4.191 4.480 -0.031 0.000 0.263 42 M C 2.071 178.314 176.300 -0.095 0.000 1.065 42 M CA 3.494 58.697 55.300 -0.162 0.000 1.122 42 M CB 0.375 32.912 32.600 -0.105 0.000 1.365 42 M HN 0.042 8.013 8.290 -0.365 0.100 0.411 43 T N -5.959 108.463 114.554 -0.221 0.000 3.072 43 T HA -0.079 4.098 4.350 -0.288 0.000 0.266 43 T C 0.074 174.331 174.700 -0.738 0.000 1.127 43 T CA 1.687 63.530 62.100 -0.427 0.000 1.107 43 T CB 0.156 68.715 68.868 -0.515 0.000 0.910 43 T HN -0.206 7.895 8.240 -0.232 0.000 0.513 44 H N -1.238 117.694 119.070 -0.230 0.000 2.429 44 H HA 0.307 4.832 4.556 -0.052 0.000 0.231 44 H C -2.531 172.849 175.328 0.086 0.000 1.416 44 H CA -3.472 52.506 56.048 -0.116 0.000 1.443 44 H CB 0.480 30.064 29.762 -0.296 0.000 1.591 44 H HN -0.866 7.130 8.280 -0.163 0.186 0.507 45 P HA -0.052 4.720 4.420 0.454 -0.080 0.274 45 P C 0.142 177.554 177.300 0.187 0.000 1.237 45 P CA -0.759 62.520 63.100 0.298 0.000 0.793 45 P CB 1.002 32.875 31.700 0.288 0.000 0.977 46 E N -1.957 118.316 120.200 0.120 0.000 2.246 46 E HA -0.394 3.910 4.350 -0.077 0.000 0.173 46 E C -1.062 175.491 176.600 -0.078 0.000 1.532 46 E CA 1.685 58.040 56.400 -0.076 0.000 0.672 46 E CB -1.122 28.362 29.700 -0.360 0.000 1.078 46 E HN -0.067 8.399 8.360 0.177 0.000 0.338 47 R N -0.288 120.211 120.500 -0.002 0.000 2.508 47 R HA 0.171 4.413 4.340 -0.164 0.000 0.283 47 R C -1.949 174.258 176.300 -0.156 0.000 1.120 47 R CA -1.397 54.623 56.100 -0.132 0.000 0.958 47 R CB 2.509 32.702 30.300 -0.178 0.000 1.215 47 R HN -0.377 7.956 8.270 0.105 0.000 0.427 48 V N 6.698 126.504 119.914 -0.180 0.000 2.521 48 V HA 0.102 4.455 4.120 0.064 -0.195 0.286 48 V C -0.550 175.450 176.094 -0.156 0.000 1.034 48 V CA 0.704 62.960 62.300 -0.072 0.000 1.045 48 V CB 0.124 31.909 31.823 -0.062 0.000 0.974 48 V HN 0.312 8.393 8.190 -0.183 0.000 0.480 49 Y N 8.001 128.456 120.300 0.258 0.000 2.361 49 Y HA 0.268 4.957 4.550 0.232 0.000 0.337 49 Y C -1.013 175.061 175.900 0.290 0.000 0.965 49 Y CA -1.466 56.815 58.100 0.301 0.000 1.091 49 Y CB 3.384 42.103 38.460 0.432 0.000 1.182 49 Y HN 0.818 9.353 8.280 0.424 0.000 0.450 50 S N 3.138 119.055 115.700 0.361 0.000 2.645 50 S HA 0.432 5.123 4.470 0.144 -0.134 0.266 50 S C 1.177 175.945 174.600 0.280 0.000 1.258 50 S CA -1.438 56.896 58.200 0.224 0.000 0.990 50 S CB 2.287 65.559 63.200 0.119 0.000 0.967 50 S HN 0.476 8.997 8.310 0.352 0.000 0.556 51 R N 1.488 122.114 120.500 0.210 0.000 2.083 51 R HA -0.403 4.105 4.340 0.280 0.000 0.237 51 R C 2.326 178.631 176.300 0.008 0.000 1.137 51 R CA 4.785 60.980 56.100 0.159 0.000 0.951 51 R CB -0.274 30.070 30.300 0.072 0.000 0.851 51 R HN 0.532 8.877 8.270 0.125 0.000 0.434 52 E N -1.647 118.554 120.200 0.003 0.000 2.097 52 E HA -0.409 3.886 4.350 -0.091 0.000 0.196 52 E C 2.419 178.999 176.600 -0.033 0.000 1.000 52 E CA 3.227 59.604 56.400 -0.037 0.000 0.804 52 E CB -0.834 28.860 29.700 -0.010 0.000 0.740 52 E HN 0.316 8.692 8.360 0.026 0.000 0.454 53 Q N -1.296 118.543 119.800 0.065 0.000 2.020 53 Q HA -0.286 4.041 4.340 -0.021 0.000 0.202 53 Q C 2.614 178.612 176.000 -0.005 0.000 0.982 53 Q CA 2.606 58.469 55.803 0.100 0.000 0.838 53 Q CB -0.036 28.948 28.738 0.410 0.000 0.899 53 Q HN -0.765 7.485 8.270 0.128 0.096 0.423 54 L N -0.835 120.406 121.223 0.031 0.000 2.012 54 L HA -0.466 3.702 4.340 -0.287 0.000 0.210 54 L C 2.627 179.530 176.870 0.054 0.000 1.073 54 L CA 3.196 58.011 54.840 -0.042 0.000 0.748 54 L CB -0.374 41.739 42.059 0.090 0.000 0.891 54 L HN -0.259 8.055 8.230 0.140 0.000 0.431 55 L N -2.321 118.851 121.223 -0.084 0.000 2.042 55 L HA -0.499 3.809 4.340 -0.052 0.000 0.210 55 L C 2.218 179.062 176.870 -0.044 0.000 1.076 55 L CA 3.472 58.233 54.840 -0.131 0.000 0.749 55 L CB -0.699 41.166 42.059 -0.324 0.000 0.893 55 L HN 0.527 8.672 8.230 -0.142 0.000 0.432 56 N N -4.477 114.121 118.700 -0.171 0.000 2.521 56 N HA -0.134 4.506 4.740 -0.167 0.000 0.188 56 N C 1.568 176.819 175.510 -0.431 0.000 1.146 56 N CA 2.515 55.399 53.050 -0.277 0.000 0.893 56 N CB 0.496 38.774 38.487 -0.348 0.000 0.975 56 N HN -0.119 8.057 8.380 -0.180 0.096 0.451 57 H N 0.439 119.358 119.070 -0.253 0.000 2.302 57 H HA 0.127 4.480 4.556 -0.338 0.000 0.252 57 H C 0.896 176.000 175.328 -0.373 0.000 1.017 57 H CA 1.838 57.613 56.048 -0.455 0.000 1.404 57 H CB 1.759 30.875 29.762 -1.078 0.000 1.394 57 H HN -0.358 7.595 8.280 -0.193 0.211 0.560 58 V N -0.680 119.085 119.914 -0.249 0.000 2.261 58 V HA -0.347 3.579 4.120 -0.323 0.000 0.246 58 V C 1.446 177.405 176.094 -0.226 0.000 1.047 58 V CA 3.533 65.654 62.300 -0.298 0.000 1.015 58 V CB -0.204 31.357 31.823 -0.437 0.000 0.642 58 V HN 0.095 8.120 8.190 -0.274 0.000 0.446 59 W N -4.202 116.972 121.300 -0.210 0.000 2.518 59 W HA -0.148 4.421 4.660 -0.151 0.000 0.273 59 W C 0.830 177.273 176.519 -0.126 0.000 1.247 59 W CA 1.161 58.410 57.345 -0.160 0.000 1.288 59 W CB 0.518 29.885 29.460 -0.154 0.000 1.107 59 W HN -0.774 7.744 8.180 0.563 0.000 0.586 60 G N -1.717 107.128 108.800 0.075 0.000 2.283 60 G HA2 -0.507 3.581 3.960 -0.051 0.000 0.280 60 G HA3 -0.507 3.448 3.960 -0.008 0.000 0.280 60 G C -0.774 174.140 174.900 0.023 0.000 1.029 60 G CA 0.619 45.720 45.100 0.001 0.000 0.840 60 G HN -0.340 7.879 8.290 0.066 0.111 0.505 61 T N -5.871 108.713 114.554 0.050 0.000 3.799 61 T HA -0.579 3.801 4.350 0.050 0.000 0.358 61 T C 0.184 174.923 174.700 0.065 0.000 0.759 61 T CA 0.716 62.844 62.100 0.048 0.000 1.869 61 T CB -1.769 67.110 68.868 0.018 0.000 1.837 61 T HN -0.018 8.249 8.240 0.075 0.018 0.762 62 N N 0.445 119.195 118.700 0.083 0.000 2.188 62 N HA -0.222 4.545 4.740 0.045 0.000 0.184 62 N C -0.329 175.229 175.510 0.079 0.000 1.018 62 N CA 2.284 55.374 53.050 0.067 0.000 0.858 62 N CB 0.768 39.291 38.487 0.059 0.000 0.989 62 N HN -0.171 8.156 8.380 0.115 0.122 0.426 63 V N -7.181 112.798 119.914 0.107 0.000 2.841 63 V HA 0.210 4.394 4.120 0.108 0.000 0.310 63 V C -1.239 174.926 176.094 0.119 0.000 1.090 63 V CA -2.251 60.115 62.300 0.112 0.000 0.930 63 V CB 2.488 34.376 31.823 0.107 0.000 1.014 63 V HN -0.820 7.437 8.190 0.129 0.010 0.425 64 Y N 7.032 127.330 120.300 -0.004 0.000 2.603 64 Y HA 0.105 4.628 4.550 -0.046 0.000 0.341 64 Y C -0.875 175.002 175.900 -0.037 0.000 1.272 64 Y CA -0.923 57.159 58.100 -0.029 0.000 1.891 64 Y CB -1.044 37.402 38.460 -0.023 0.000 1.910 64 Y HN 0.170 8.591 8.280 0.235 0.000 0.432 65 V N 1.732 121.495 119.914 -0.251 0.000 2.953 65 V HA 0.162 4.186 4.120 -0.161 0.000 0.304 65 V C -0.419 175.413 176.094 -0.436 0.000 1.073 65 V CA -1.725 60.418 62.300 -0.263 0.000 1.064 65 V CB 1.744 33.455 31.823 -0.187 0.000 1.047 65 V HN -0.381 7.649 8.190 -0.193 0.044 0.478 66 E N 2.067 122.087 120.200 -0.300 0.000 2.392 66 E HA -0.070 4.064 4.350 -0.360 0.000 0.259 66 E C 0.898 177.337 176.600 -0.268 0.000 1.108 66 E CA -0.148 56.085 56.400 -0.279 0.000 0.916 66 E CB 0.773 30.382 29.700 -0.151 0.000 0.989 66 E HN 0.145 8.390 8.360 -0.191 0.000 0.432 67 D N 1.237 121.505 120.400 -0.220 0.000 2.149 67 D HA -0.273 4.225 4.640 -0.236 0.000 0.198 67 D C 1.639 177.873 176.300 -0.110 0.000 0.990 67 D CA 3.471 57.367 54.000 -0.173 0.000 0.839 67 D CB -0.053 40.684 40.800 -0.105 0.000 0.948 67 D HN 0.457 8.706 8.370 -0.202 0.000 0.460 68 R N -1.849 118.607 120.500 -0.074 0.000 2.105 68 R HA -0.305 4.214 4.340 0.013 -0.171 0.239 68 R C 1.570 177.866 176.300 -0.006 0.000 1.135 68 R CA 3.179 59.267 56.100 -0.020 0.000 0.967 68 R CB -0.430 29.859 30.300 -0.018 0.000 0.861 68 R HN 0.133 8.335 8.270 -0.088 0.016 0.442 69 T N 1.742 116.268 114.554 -0.047 0.000 2.803 69 T HA -0.341 4.062 4.350 0.088 0.000 0.269 69 T C 1.619 176.385 174.700 0.111 0.000 1.052 69 T CA 4.855 66.978 62.100 0.037 0.000 1.136 69 T CB -0.770 68.091 68.868 -0.011 0.000 0.864 69 T HN -0.416 7.633 8.240 -0.102 0.130 0.467 70 V N 0.424 120.268 119.914 -0.117 0.000 2.295 70 V HA -0.543 3.516 4.120 -0.101 0.000 0.246 70 V C 1.138 177.301 176.094 0.115 0.000 1.049 70 V CA 4.924 67.163 62.300 -0.101 0.000 1.024 70 V CB -0.816 30.878 31.823 -0.215 0.000 0.648 70 V HN -0.347 7.595 8.190 -0.206 0.125 0.447 71 D N -0.222 120.262 120.400 0.139 0.000 2.149 71 D HA -0.285 4.489 4.640 0.223 0.000 0.198 71 D C 2.677 179.055 176.300 0.131 0.000 0.990 71 D CA 3.611 57.718 54.000 0.178 0.000 0.839 71 D CB -0.600 40.306 40.800 0.176 0.000 0.948 71 D HN -0.080 8.284 8.370 0.109 0.072 0.460 72 V N 0.950 120.928 119.914 0.107 0.000 2.261 72 V HA -0.512 3.625 4.120 0.027 0.000 0.246 72 V C 1.979 178.090 176.094 0.028 0.000 1.047 72 V CA 4.388 66.711 62.300 0.038 0.000 1.015 72 V CB -0.304 31.508 31.823 -0.018 0.000 0.642 72 V HN -0.017 8.140 8.190 0.107 0.097 0.446 73 H N -0.429 118.740 119.070 0.166 0.000 2.423 73 H HA -0.248 4.380 4.556 0.119 0.000 0.297 73 H C 3.022 178.420 175.328 0.117 0.000 1.075 73 H CA 3.983 60.129 56.048 0.163 0.000 1.342 73 H CB 0.003 29.927 29.762 0.270 0.000 1.395 73 H HN -0.446 8.062 8.280 0.380 0.000 0.530 74 I N -0.158 120.536 120.570 0.207 0.000 2.226 74 I HA -0.407 3.842 4.170 0.132 0.000 0.245 74 I C 1.533 177.720 176.117 0.116 0.000 1.100 74 I CA 3.110 64.473 61.300 0.106 0.000 1.374 74 I CB -1.291 36.665 38.000 -0.073 0.000 1.057 74 I HN 0.533 8.877 8.210 0.224 0.000 0.413 75 R N -0.068 120.496 120.500 0.106 0.000 2.081 75 R HA -0.457 3.939 4.340 0.095 0.000 0.235 75 R C 2.364 178.708 176.300 0.073 0.000 1.131 75 R CA 4.252 60.404 56.100 0.086 0.000 0.960 75 R CB -0.117 30.224 30.300 0.068 0.000 0.856 75 R HN 0.381 8.531 8.270 0.109 0.186 0.436 76 R N -0.857 119.682 120.500 0.065 0.000 2.073 76 R HA -0.346 4.020 4.340 0.042 0.000 0.234 76 R C 2.571 178.922 176.300 0.085 0.000 1.134 76 R CA 3.407 59.542 56.100 0.058 0.000 0.952 76 R CB -0.287 30.036 30.300 0.039 0.000 0.850 76 R HN -0.310 7.917 8.270 0.062 0.080 0.433 77 L N 0.440 121.730 121.223 0.112 0.000 1.989 77 L HA -0.262 4.146 4.340 0.115 0.000 0.211 77 L C 1.836 178.774 176.870 0.114 0.000 1.071 77 L CA 2.826 57.739 54.840 0.121 0.000 0.749 77 L CB -0.351 41.798 42.059 0.150 0.000 0.890 77 L HN 0.286 8.592 8.230 0.127 0.000 0.431 78 R N -2.302 118.265 120.500 0.112 0.000 2.083 78 R HA -0.412 3.995 4.340 0.112 0.000 0.237 78 R C 2.926 179.276 176.300 0.084 0.000 1.137 78 R CA 3.560 59.721 56.100 0.102 0.000 0.951 78 R CB -0.322 30.037 30.300 0.097 0.000 0.851 78 R HN 0.267 8.606 8.270 0.115 0.000 0.434 79 K N 0.102 120.546 120.400 0.073 0.000 2.097 79 K HA -0.235 4.118 4.320 0.055 0.000 0.206 79 K C 2.477 179.111 176.600 0.057 0.000 1.049 79 K CA 2.839 59.161 56.287 0.058 0.000 0.933 79 K CB -0.110 32.418 32.500 0.048 0.000 0.717 79 K HN 0.132 8.318 8.250 0.075 0.109 0.442 80 A N -2.003 120.856 122.820 0.064 0.000 2.067 80 A HA -0.140 4.209 4.320 0.049 0.000 0.219 80 A C 0.637 178.254 177.584 0.056 0.000 1.158 80 A CA 2.419 54.492 52.037 0.060 0.000 0.661 80 A CB -0.185 18.859 19.000 0.073 0.000 0.801 80 A HN -0.059 8.036 8.150 0.073 0.100 0.452 81 L N -4.861 116.407 121.223 0.074 0.000 2.607 81 L HA 0.117 4.485 4.340 0.047 0.000 0.228 81 L C 0.761 177.680 176.870 0.082 0.000 1.123 81 L CA -0.152 54.738 54.840 0.082 0.000 0.890 81 L CB 0.025 42.167 42.059 0.139 0.000 1.103 81 L HN -0.526 7.591 8.230 0.084 0.164 0.468 82 E N 1.589 121.829 120.200 0.066 0.000 2.085 82 E HA -0.181 4.385 4.350 0.066 -0.176 0.194 82 E C -0.454 176.177 176.600 0.051 0.000 0.994 82 E CA 4.350 60.785 56.400 0.059 0.000 0.801 82 E CB -1.648 28.081 29.700 0.048 0.000 0.743 82 E HN -0.470 7.719 8.360 0.062 0.208 0.453 83 P HA -0.179 4.258 4.420 0.028 0.000 0.215 83 P C 0.634 177.953 177.300 0.031 0.000 1.157 83 P CA 1.417 64.533 63.100 0.026 0.000 0.868 83 P CB -0.528 31.179 31.700 0.012 0.000 0.788 84 G N -4.835 103.976 108.800 0.018 0.000 2.650 84 G HA2 -0.078 3.896 3.960 0.023 0.000 0.214 84 G HA3 -0.078 3.794 3.960 -0.146 0.000 0.214 84 G C 0.519 175.561 174.900 0.236 0.000 1.136 84 G CA -0.561 44.555 45.100 0.027 0.000 0.789 84 G HN 0.321 8.611 8.290 -0.000 0.000 0.536 85 G N -0.032 108.869 108.800 0.169 0.000 2.168 85 G HA2 -0.367 3.823 3.960 0.096 0.000 0.257 85 G HA3 -0.367 3.663 3.960 0.117 0.000 0.257 85 G C 0.790 175.798 174.900 0.180 0.000 0.997 85 G CA 1.267 46.455 45.100 0.147 0.000 0.708 85 G HN -0.573 7.575 8.290 0.107 0.206 0.520 86 H N 0.638 119.716 119.070 0.013 0.000 2.551 86 H HA -0.006 4.538 4.556 -0.021 0.000 0.266 86 H C 1.104 176.437 175.328 0.010 0.000 0.977 86 H CA 0.417 56.468 56.048 0.005 0.000 1.163 86 H CB -0.687 29.094 29.762 0.032 0.000 1.381 86 H HN 0.002 8.442 8.280 0.339 0.044 0.581 87 D N 0.366 120.846 120.400 0.133 0.000 2.190 87 D HA -0.336 4.374 4.640 0.116 0.000 0.200 87 D C 1.574 177.898 176.300 0.040 0.000 0.992 87 D CA 3.289 57.344 54.000 0.092 0.000 0.854 87 D CB -0.776 40.072 40.800 0.080 0.000 0.936 87 D HN -0.296 8.101 8.370 0.140 0.057 0.462 88 R N -1.819 118.682 120.500 0.002 0.000 2.127 88 R HA -0.297 4.032 4.340 -0.017 0.000 0.238 88 R C 1.318 177.564 176.300 -0.090 0.000 1.134 88 R CA 2.465 58.541 56.100 -0.039 0.000 0.975 88 R CB -0.280 29.986 30.300 -0.057 0.000 0.865 88 R HN -0.799 7.450 8.270 0.011 0.028 0.447 89 M N -3.266 116.247 119.600 -0.145 0.000 2.108 89 M HA -0.292 4.161 4.480 -0.327 -0.169 0.261 89 M C 0.627 176.789 176.300 -0.230 0.000 1.066 89 M CA 3.498 58.614 55.300 -0.307 0.000 1.107 89 M CB 0.697 32.985 32.600 -0.519 0.000 1.356 89 M HN -0.398 7.690 8.290 -0.109 0.136 0.406 90 V N 0.099 119.973 119.914 -0.066 0.000 2.341 90 V HA -0.060 4.109 4.120 -0.176 -0.155 0.248 90 V C -0.675 175.411 176.094 -0.014 0.000 1.107 90 V CA 0.077 62.339 62.300 -0.063 0.000 1.069 90 V CB -1.692 30.135 31.823 0.007 0.000 1.177 90 V HN -0.712 7.389 8.190 -0.007 0.084 0.492 91 Q N 8.718 128.503 119.800 -0.025 0.000 2.304 91 Q HA 0.022 4.375 4.340 0.021 0.000 0.260 91 Q C -0.518 175.553 176.000 0.117 0.000 0.965 91 Q CA -0.176 55.641 55.803 0.024 0.000 0.898 91 Q CB 1.388 30.118 28.738 -0.013 0.000 1.196 91 Q HN 0.442 8.666 8.270 -0.078 0.000 0.402 92 T N 6.606 121.234 114.554 0.124 0.000 2.875 92 T HA 0.066 4.594 4.350 0.297 0.000 0.307 92 T C -0.097 174.604 174.700 0.002 0.000 1.013 92 T CA 0.175 62.367 62.100 0.153 0.000 0.970 92 T CB -0.093 68.883 68.868 0.181 0.000 0.986 92 T HN 0.351 8.641 8.240 0.083 0.000 0.536 93 V N 9.737 129.597 119.914 -0.090 0.000 2.157 93 V HA -0.214 3.871 4.120 -0.058 0.000 0.241 93 V C -0.688 175.323 176.094 -0.137 0.000 1.349 93 V CA 0.152 62.390 62.300 -0.103 0.000 1.319 93 V CB -1.935 29.827 31.823 -0.101 0.000 1.421 93 V HN 0.172 8.284 8.190 -0.129 0.000 0.501 94 R N 4.130 124.581 120.500 -0.082 0.000 3.815 94 R HA -0.381 3.937 4.340 -0.036 0.000 0.470 94 R C 0.126 176.363 176.300 -0.105 0.000 0.241 94 R CA 1.858 57.917 56.100 -0.067 0.000 1.481 94 R CB -1.610 28.657 30.300 -0.056 0.000 0.988 94 R HN 0.038 8.242 8.270 -0.048 0.037 0.570 95 G N -4.086 104.661 108.800 -0.088 0.000 3.523 95 G HA2 0.227 4.129 3.960 -0.097 0.000 0.270 95 G HA3 0.227 4.158 3.960 -0.050 0.000 0.270 95 G C -0.376 174.451 174.900 -0.123 0.000 1.134 95 G CA -0.415 44.630 45.100 -0.091 0.000 0.825 95 G HN 0.160 8.411 8.290 -0.066 0.000 0.534 96 T N 2.094 116.552 114.554 -0.160 0.000 2.925 96 T HA 0.052 4.349 4.350 -0.088 0.000 0.245 96 T C -0.574 174.012 174.700 -0.191 0.000 1.025 96 T CA 3.631 65.651 62.100 -0.132 0.000 1.149 96 T CB 1.480 70.290 68.868 -0.097 0.000 0.866 96 T HN -0.122 7.925 8.240 -0.172 0.089 0.437 97 G N -2.607 105.979 108.800 -0.357 0.000 2.500 97 G HA2 0.406 4.064 3.960 -0.493 0.000 0.299 97 G HA3 0.406 4.358 3.960 -0.112 -0.059 0.299 97 G C -2.948 171.480 174.900 -0.788 0.000 1.242 97 G CA 0.578 45.412 45.100 -0.442 0.000 0.859 97 G HN -0.698 7.373 8.290 -0.364 0.000 0.481 98 Y N -3.771 116.671 120.300 0.238 0.000 2.715 98 Y HA 0.936 5.731 4.550 0.140 -0.161 0.331 98 Y C -1.715 174.333 175.900 0.246 0.000 1.197 98 Y CA -1.651 56.594 58.100 0.240 0.000 1.079 98 Y CB 5.296 43.987 38.460 0.385 0.000 1.298 98 Y HN 0.613 8.983 8.280 0.330 0.108 0.477 99 R N -2.506 118.147 120.500 0.255 0.000 2.664 99 R HA 0.317 5.000 4.340 0.341 -0.139 0.260 99 R C -2.842 173.418 176.300 -0.067 0.000 1.062 99 R CA -0.330 55.859 56.100 0.148 0.000 0.902 99 R CB 4.571 34.916 30.300 0.075 0.000 1.258 99 R HN 0.128 8.496 8.270 0.164 0.000 0.465 100 F N 6.092 125.916 119.950 -0.210 0.000 2.309 100 F HA 0.489 4.948 4.527 -0.371 -0.155 0.366 100 F C -1.490 174.255 175.800 -0.093 0.000 1.104 100 F CA -2.230 55.623 58.000 -0.245 0.000 1.179 100 F CB 0.753 39.676 39.000 -0.129 0.000 1.437 100 F HN 0.793 9.254 8.300 0.268 0.000 0.528 101 S N 7.375 122.902 115.700 -0.288 0.000 2.642 101 S HA 0.491 4.988 4.470 -0.162 -0.124 0.309 101 S C 0.589 174.975 174.600 -0.358 0.000 1.125 101 S CA -1.940 56.114 58.200 -0.242 0.000 1.055 101 S CB -0.072 63.030 63.200 -0.164 0.000 1.157 101 S HN 0.443 8.497 8.310 -0.283 0.086 0.513 102 T N 7.702 122.048 114.554 -0.345 0.000 2.668 102 T HA -0.118 3.948 4.350 -0.473 0.000 0.258 102 T C 0.813 175.418 174.700 -0.159 0.000 1.051 102 T CA 2.630 64.537 62.100 -0.321 0.000 1.155 102 T CB 0.334 69.084 68.868 -0.196 0.000 0.864 102 T HN 0.054 8.157 8.240 -0.229 0.000 0.413 103 R N -2.148 118.329 120.500 -0.038 0.000 3.464 103 R HA -0.036 4.290 4.340 -0.024 0.000 0.053 103 R C -1.188 175.196 176.300 0.140 0.000 0.786 103 R CA 0.105 56.208 56.100 0.006 0.000 2.479 103 R CB 0.621 30.906 30.300 -0.025 0.000 1.406 103 R HN -0.657 7.628 8.270 0.025 0.000 0.473 104 F N 0.000 119.915 119.950 -0.058 0.000 2.286 104 F HA 0.000 4.510 4.527 -0.028 0.000 0.279 104 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 104 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 104 F HN 0.000 8.379 8.300 0.132 0.000 0.574