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 1irg_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVERMRMRPW LEEQINSNTI PGLKWLNKEK KIFQIPWMHA ARHGWDVEKD DATA SEQUENCE APLFRNWAIH TGKHQPGIDK PDPKTWKANF RCAMNSLPDI EEVKDRSIKK DATA SEQUENCE GNNAFRVYRM LP 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 2 P HA 0.000 4.416 4.420 -0.006 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 V N 0.001 119.916 119.914 0.001 0.000 3.147 3 V HA 0.154 4.275 4.120 0.003 0.000 0.306 3 V C 0.335 176.429 176.094 0.001 0.000 1.209 3 V CA -0.939 61.364 62.300 0.004 0.000 1.023 3 V CB 1.991 33.821 31.823 0.012 0.000 1.059 3 V HN -0.077 8.113 8.190 -0.001 0.000 0.435 4 E N 4.445 124.644 120.200 -0.001 0.000 2.006 4 E HA 0.037 4.383 4.350 -0.007 0.000 0.192 4 E C -0.197 176.399 176.600 -0.008 0.000 0.993 4 E CA 1.437 57.833 56.400 -0.007 0.000 0.808 4 E CB 0.423 30.116 29.700 -0.011 0.000 0.764 4 E HN 0.078 8.438 8.360 -0.001 0.000 0.449 5 R N -2.142 118.353 120.500 -0.009 0.000 2.687 5 R HA 0.209 4.548 4.340 -0.002 0.000 0.264 5 R C -1.636 174.669 176.300 0.009 0.000 1.715 5 R CA -0.859 55.235 56.100 -0.010 0.000 1.633 5 R CB -0.287 29.991 30.300 -0.036 0.000 1.353 5 R HN -0.272 7.992 8.270 -0.009 0.000 0.653 6 M N -0.382 119.244 119.600 0.044 0.000 3.051 6 M HA -0.406 4.129 4.480 0.092 0.000 0.169 6 M C -0.568 175.799 176.300 0.112 0.000 1.287 6 M CA 0.619 55.984 55.300 0.108 0.000 0.779 6 M CB -0.507 32.209 32.600 0.194 0.000 1.235 6 M HN 0.144 8.453 8.290 0.032 0.000 0.707 7 R N -0.363 120.170 120.500 0.056 0.000 2.944 7 R HA -0.238 4.078 4.340 -0.041 0.000 0.279 7 R C 1.520 177.863 176.300 0.071 0.000 1.048 7 R CA 1.537 57.647 56.100 0.017 0.000 1.196 7 R CB 0.906 31.210 30.300 0.008 0.000 1.134 7 R HN -0.173 8.123 8.270 0.043 0.000 0.525 8 M N 1.333 120.934 119.600 0.002 0.000 2.229 8 M HA -0.264 4.264 4.480 0.081 0.000 0.264 8 M C 1.697 178.048 176.300 0.085 0.000 1.063 8 M CA 3.459 58.773 55.300 0.024 0.000 1.114 8 M CB -0.484 32.060 32.600 -0.093 0.000 1.387 8 M HN 0.426 8.686 8.290 -0.051 0.000 0.420 9 R N -1.002 119.532 120.500 0.056 0.000 2.070 9 R HA -0.241 4.124 4.340 0.043 0.000 0.232 9 R C -0.495 175.842 176.300 0.063 0.000 1.138 9 R CA 5.781 61.914 56.100 0.055 0.000 0.936 9 R CB -2.368 27.964 30.300 0.053 0.000 0.839 9 R HN 0.401 8.673 8.270 0.037 0.021 0.429 10 P HA -0.051 4.389 4.420 0.034 0.000 0.221 10 P C 1.006 178.328 177.300 0.037 0.000 1.150 10 P CA 1.990 65.119 63.100 0.048 0.000 0.800 10 P CB -0.499 31.227 31.700 0.043 0.000 0.787 11 W N 0.072 121.315 121.300 -0.093 0.000 2.388 11 W HA -0.276 4.290 4.660 -0.158 0.000 0.294 11 W C 1.268 177.659 176.519 -0.214 0.000 1.212 11 W CA 4.322 61.568 57.345 -0.164 0.000 1.271 11 W CB 0.043 29.394 29.460 -0.182 0.000 1.126 11 W HN -0.039 8.166 8.180 0.238 0.119 0.535 12 L N -1.073 120.187 121.223 0.062 0.000 2.131 12 L HA -0.328 3.893 4.340 -0.199 0.000 0.206 12 L C 1.619 178.319 176.870 -0.284 0.000 1.087 12 L CA 3.128 57.869 54.840 -0.164 0.000 0.767 12 L CB -0.296 41.632 42.059 -0.219 0.000 0.917 12 L HN -0.061 8.151 8.230 0.141 0.103 0.441 13 E N -0.232 119.905 120.200 -0.105 0.000 2.204 13 E HA -0.399 4.119 4.350 0.280 0.000 0.195 13 E C 2.430 179.010 176.600 -0.034 0.000 0.990 13 E CA 3.245 59.694 56.400 0.081 0.000 0.821 13 E CB -0.125 29.659 29.700 0.140 0.000 0.750 13 E HN -0.237 8.024 8.360 -0.048 0.070 0.477 14 E N -0.689 119.395 120.200 -0.194 0.000 2.051 14 E HA -0.237 4.020 4.350 -0.154 0.000 0.189 14 E C 2.493 178.869 176.600 -0.373 0.000 0.979 14 E CA 3.215 59.457 56.400 -0.262 0.000 0.803 14 E CB 0.022 29.518 29.700 -0.341 0.000 0.761 14 E HN -0.318 7.791 8.360 -0.223 0.117 0.451 15 Q N -0.659 118.780 119.800 -0.603 0.000 2.030 15 Q HA -0.284 3.708 4.340 -0.580 0.000 0.204 15 Q C 2.935 178.711 176.000 -0.375 0.000 0.986 15 Q CA 2.686 58.125 55.803 -0.606 0.000 0.843 15 Q CB -0.250 27.988 28.738 -0.833 0.000 0.904 15 Q HN -0.312 7.517 8.270 -0.736 0.000 0.420 16 I N -1.590 118.757 120.570 -0.373 0.000 2.163 16 I HA -0.441 3.531 4.170 -0.330 0.000 0.240 16 I C 1.562 177.608 176.117 -0.119 0.000 1.081 16 I CA 3.543 64.633 61.300 -0.350 0.000 1.353 16 I CB -0.165 37.386 38.000 -0.748 0.000 1.054 16 I HN 0.015 7.969 8.210 -0.425 0.000 0.407 17 N N -2.141 116.575 118.700 0.026 0.000 2.132 17 N HA -0.261 4.617 4.740 0.230 0.000 0.191 17 N C 1.386 176.894 175.510 -0.005 0.000 1.015 17 N CA 2.708 55.821 53.050 0.105 0.000 0.864 17 N CB -0.024 38.507 38.487 0.074 0.000 1.006 17 N HN -0.375 7.908 8.380 0.014 0.106 0.430 18 S N -2.060 113.590 115.700 -0.083 0.000 2.478 18 S HA -0.083 4.348 4.470 -0.065 0.000 0.222 18 S C -0.387 174.158 174.600 -0.093 0.000 1.008 18 S CA 1.512 59.656 58.200 -0.093 0.000 0.928 18 S CB 0.835 63.953 63.200 -0.136 0.000 0.781 18 S HN -0.219 8.001 8.310 -0.131 0.012 0.518 19 N N -0.412 118.219 118.700 -0.116 0.000 2.744 19 N HA -0.219 4.443 4.740 -0.131 0.000 0.263 19 N C -0.314 175.124 175.510 -0.120 0.000 1.150 19 N CA 0.957 53.940 53.050 -0.111 0.000 0.668 19 N CB -2.361 36.084 38.487 -0.069 0.000 0.908 19 N HN -0.066 8.070 8.380 -0.140 0.159 0.562 20 T N 0.443 114.905 114.554 -0.154 0.000 2.985 20 T HA -0.092 4.189 4.350 -0.115 0.000 0.266 20 T C -0.715 173.924 174.700 -0.103 0.000 1.076 20 T CA 1.230 63.250 62.100 -0.133 0.000 1.135 20 T CB 0.854 69.622 68.868 -0.165 0.000 0.890 20 T HN -0.093 8.033 8.240 -0.190 0.000 0.480 21 I N -0.631 119.870 120.570 -0.115 0.000 2.656 21 I HA 0.428 4.551 4.170 -0.078 0.000 0.292 21 I C -1.865 174.187 176.117 -0.109 0.000 1.144 21 I CA -4.267 56.973 61.300 -0.100 0.000 1.038 21 I CB 1.055 38.989 38.000 -0.111 0.000 1.244 21 I HN -0.627 7.478 8.210 -0.138 0.022 0.420 22 P HA 0.078 4.444 4.420 -0.090 0.000 0.242 22 P C -0.475 176.752 177.300 -0.122 0.000 1.197 22 P CA 1.107 64.154 63.100 -0.088 0.000 0.765 22 P CB -0.086 31.581 31.700 -0.055 0.000 0.936 23 G N -2.027 106.691 108.800 -0.137 0.000 2.850 23 G HA2 0.056 3.886 3.960 -0.217 0.000 0.211 23 G HA3 0.056 3.950 3.960 -0.111 0.000 0.211 23 G C -1.611 173.132 174.900 -0.261 0.000 1.124 23 G CA -0.896 44.096 45.100 -0.180 0.000 0.769 23 G HN 0.224 8.340 8.290 -0.123 0.100 0.535 24 L N 0.161 121.252 121.223 -0.220 0.000 2.341 24 L HA 0.947 5.370 4.340 -0.215 -0.213 0.278 24 L C -2.415 174.330 176.870 -0.209 0.000 1.005 24 L CA -0.697 54.014 54.840 -0.215 0.000 0.818 24 L CB 2.279 44.212 42.059 -0.209 0.000 1.259 24 L HN -0.830 7.175 8.230 -0.186 0.113 0.418 25 K N 0.562 120.844 120.400 -0.196 0.000 2.886 25 K HA 0.355 4.481 4.320 -0.323 0.000 0.291 25 K C -2.236 174.274 176.600 -0.149 0.000 1.057 25 K CA -1.525 54.632 56.287 -0.216 0.000 0.797 25 K CB 1.263 33.688 32.500 -0.125 0.000 1.490 25 K HN 0.313 8.474 8.250 -0.149 0.000 0.365 26 W N -0.482 120.855 121.300 0.062 0.000 2.358 26 W HA 0.216 5.139 4.660 0.195 -0.146 0.307 26 W C 1.577 178.128 176.519 0.053 0.000 1.203 26 W CA -0.643 56.763 57.345 0.101 0.000 1.279 26 W CB -0.148 29.350 29.460 0.064 0.000 1.264 26 W HN 0.214 8.437 8.180 0.073 0.000 0.474 27 L N 2.417 123.820 121.223 0.300 0.000 2.313 27 L HA -0.129 4.286 4.340 0.125 0.000 0.214 27 L C 0.454 177.430 176.870 0.176 0.000 1.119 27 L CA 0.916 55.860 54.840 0.173 0.000 0.809 27 L CB -0.276 41.859 42.059 0.127 0.000 0.933 27 L HN 0.016 8.451 8.230 0.342 0.000 0.449 28 N N -2.293 116.548 118.700 0.235 0.000 2.785 28 N HA 0.134 4.929 4.740 0.093 0.000 0.224 28 N C -0.240 175.323 175.510 0.088 0.000 1.448 28 N CA -0.143 52.988 53.050 0.134 0.000 0.748 28 N CB 1.436 39.983 38.487 0.100 0.000 1.385 28 N HN -0.718 7.846 8.380 0.359 0.031 0.538 29 K N 1.294 121.695 120.400 0.002 0.000 2.442 29 K HA -0.321 3.554 4.320 -0.742 0.000 0.199 29 K C 0.894 177.262 176.600 -0.387 0.000 1.044 29 K CA 2.780 58.755 56.287 -0.521 0.000 0.941 29 K CB -0.741 31.195 32.500 -0.941 0.000 0.759 29 K HN 0.428 8.739 8.250 0.101 0.000 0.472 30 E N 0.465 120.558 120.200 -0.177 0.000 2.085 30 E HA -0.192 4.065 4.350 -0.155 0.000 0.194 30 E C 0.869 177.404 176.600 -0.109 0.000 0.994 30 E CA 2.332 58.654 56.400 -0.130 0.000 0.801 30 E CB -1.258 28.404 29.700 -0.063 0.000 0.743 30 E HN 0.025 8.257 8.360 -0.103 0.066 0.453 31 K N -2.799 117.564 120.400 -0.061 0.000 2.437 31 K HA 0.172 4.476 4.320 -0.027 0.000 0.205 31 K C -1.838 174.764 176.600 0.004 0.000 1.026 31 K CA -1.148 55.129 56.287 -0.016 0.000 1.153 31 K CB 0.421 32.937 32.500 0.027 0.000 0.863 31 K HN -0.620 7.606 8.250 -0.037 0.002 0.502 32 K N -3.951 116.387 120.400 -0.104 0.000 3.181 32 K HA -0.414 3.516 4.320 -0.650 0.000 0.269 32 K C -1.904 174.959 176.600 0.438 0.000 1.097 32 K CA 0.669 56.908 56.287 -0.080 0.000 0.783 32 K CB -2.409 30.112 32.500 0.034 0.000 1.267 32 K HN -0.347 7.606 8.250 -0.214 0.169 0.484 33 I N -1.497 119.366 120.570 0.489 0.000 2.339 33 I HA 0.166 4.639 4.170 0.506 0.000 0.290 33 I C -1.326 175.247 176.117 0.760 0.000 0.994 33 I CA -0.558 61.064 61.300 0.538 0.000 1.191 33 I CB 1.309 39.472 38.000 0.272 0.000 1.343 33 I HN -0.510 7.767 8.210 0.301 0.114 0.458 34 F N 6.720 126.892 119.950 0.371 0.000 2.565 34 F HA 0.962 5.668 4.527 0.090 -0.124 0.313 34 F C -2.810 173.047 175.800 0.095 0.000 1.091 34 F CA -3.172 54.850 58.000 0.037 0.000 0.915 34 F CB 3.631 42.255 39.000 -0.627 0.000 1.208 34 F HN 0.678 9.228 8.300 0.416 0.000 0.453 35 Q N -0.300 119.455 119.800 -0.075 0.000 2.345 35 Q HA 0.549 5.055 4.340 -0.078 -0.213 0.268 35 Q C -1.824 174.203 176.000 0.045 0.000 1.054 35 Q CA -1.946 53.837 55.803 -0.033 0.000 0.835 35 Q CB 3.368 32.134 28.738 0.046 0.000 1.339 35 Q HN 0.558 8.834 8.270 0.010 0.000 0.447 36 I N 0.427 121.167 120.570 0.282 0.000 2.693 36 I HA 0.578 4.652 4.170 -0.160 0.000 0.303 36 I C -1.971 174.278 176.117 0.221 0.000 1.025 36 I CA -3.619 57.669 61.300 -0.020 0.000 1.086 36 I CB 3.428 41.050 38.000 -0.630 0.000 1.268 36 I HN 0.112 8.568 8.210 0.593 0.110 0.440 37 P HA 0.102 4.914 4.420 0.653 0.000 0.220 37 P C -0.012 177.541 177.300 0.422 0.000 1.154 37 P CA 0.611 63.901 63.100 0.318 0.000 0.830 37 P CB 0.547 32.309 31.700 0.104 0.000 0.803 38 W N -4.786 116.493 121.300 -0.035 0.000 3.623 38 W HA -0.484 4.167 4.660 -0.222 -0.123 0.319 38 W C -1.000 175.503 176.519 -0.026 0.000 0.196 38 W CA 0.482 57.773 57.345 -0.090 0.000 0.478 38 W CB -1.993 27.444 29.460 -0.039 0.000 0.947 38 W HN -0.646 7.149 8.180 -0.642 0.000 0.438 39 M N 2.155 121.916 119.600 0.269 0.000 2.238 39 M HA 0.182 4.729 4.480 0.112 0.000 0.350 39 M C -0.622 175.790 176.300 0.186 0.000 1.138 39 M CA -0.316 55.067 55.300 0.138 0.000 1.040 39 M CB 1.012 33.620 32.600 0.014 0.000 1.639 39 M HN -0.159 8.340 8.290 0.348 0.000 0.451 40 H N 5.493 124.605 119.070 0.071 0.000 3.052 40 H HA 0.120 4.710 4.556 0.057 0.000 0.257 40 H C -1.553 173.812 175.328 0.061 0.000 1.193 40 H CA 0.078 56.164 56.048 0.064 0.000 1.072 40 H CB 0.987 30.789 29.762 0.066 0.000 1.685 40 H HN 0.534 8.936 8.280 0.203 0.000 0.630 41 A N -0.402 122.485 122.820 0.111 0.000 1.730 41 A HA 0.152 4.526 4.320 0.090 0.000 0.160 41 A C -1.217 176.451 177.584 0.140 0.000 1.746 41 A CA 0.077 52.180 52.037 0.110 0.000 1.283 41 A CB 0.871 19.944 19.000 0.122 0.000 0.995 41 A HN -0.296 7.916 8.150 0.105 0.000 0.764 42 A N -0.309 122.606 122.820 0.159 0.000 2.540 42 A HA -0.100 4.524 4.320 0.506 0.000 0.239 42 A C -0.081 177.729 177.584 0.377 0.000 1.061 42 A CA -0.057 52.182 52.037 0.337 0.000 0.758 42 A CB 0.352 19.340 19.000 -0.020 0.000 0.991 42 A HN 0.092 8.305 8.150 0.106 0.000 0.502 43 R N 0.214 121.112 120.500 0.663 0.000 2.185 43 R HA -0.369 4.158 4.340 0.310 0.000 0.247 43 R C -0.240 176.390 176.300 0.549 0.000 1.159 43 R CA 2.551 58.961 56.100 0.517 0.000 0.988 43 R CB -0.050 30.542 30.300 0.487 0.000 0.871 43 R HN 0.435 9.183 8.270 0.797 0.000 0.458 44 H N -6.665 112.497 119.070 0.153 0.000 2.170 44 H HA -0.018 4.441 4.556 -0.161 0.000 0.131 44 H C -0.786 173.910 175.328 -1.052 0.000 1.173 44 H CA 0.692 56.498 56.048 -0.404 0.000 1.147 44 H CB 3.020 32.632 29.762 -0.250 0.000 0.697 44 H HN -0.054 8.429 8.280 0.397 0.036 0.259 45 G N -2.106 105.304 108.800 -2.316 0.000 3.244 45 G HA2 -0.041 3.352 3.960 -0.945 0.000 0.197 45 G HA3 -0.041 3.179 3.960 -1.232 0.000 0.197 45 G C -1.461 172.463 174.900 -1.626 0.000 1.531 45 G CA -0.712 43.444 45.100 -1.573 0.000 0.747 45 G HN -0.455 5.105 8.290 -4.551 0.000 0.763 46 W N -2.781 118.499 121.300 -0.033 0.000 5.824 46 W HA -0.309 4.339 4.660 -0.021 0.000 0.365 46 W C -1.558 174.964 176.519 0.006 0.000 1.303 46 W CA 0.036 57.373 57.345 -0.013 0.000 0.968 46 W CB -2.279 27.177 29.460 -0.007 0.000 2.397 46 W HN -0.006 7.974 8.180 -0.333 0.000 1.600 47 D N -4.181 116.184 120.400 -0.058 0.000 3.463 47 D HA -0.045 4.614 4.640 0.033 0.000 0.117 47 D C -2.051 174.221 176.300 -0.047 0.000 0.807 47 D CA 0.363 54.368 54.000 0.008 0.000 2.034 47 D CB 0.859 41.721 40.800 0.103 0.000 0.882 47 D HN -0.468 7.718 8.370 -0.215 0.055 0.920 48 V N 2.042 121.939 119.914 -0.028 0.000 2.656 48 V HA 0.201 4.325 4.120 0.007 0.000 0.312 48 V C -0.341 175.782 176.094 0.048 0.000 1.181 48 V CA -1.106 61.202 62.300 0.013 0.000 1.250 48 V CB 1.028 32.884 31.823 0.054 0.000 1.468 48 V HN -0.174 8.009 8.190 -0.012 0.000 0.651 49 E N 2.905 123.126 120.200 0.034 0.000 2.284 49 E HA -0.317 4.054 4.350 0.035 0.000 0.200 49 E C 1.369 177.973 176.600 0.007 0.000 1.008 49 E CA 2.999 59.415 56.400 0.028 0.000 0.829 49 E CB -0.040 29.675 29.700 0.025 0.000 0.744 49 E HN 0.118 8.497 8.360 0.032 0.000 0.491 50 K N -2.479 117.919 120.400 -0.003 0.000 2.002 50 K HA -0.192 4.101 4.320 -0.046 0.000 0.209 50 K C 0.732 177.271 176.600 -0.102 0.000 1.048 50 K CA 2.773 59.031 56.287 -0.048 0.000 0.930 50 K CB -0.052 32.422 32.500 -0.043 0.000 0.714 50 K HN 0.182 8.396 8.250 0.013 0.044 0.438 51 D N -3.029 117.304 120.400 -0.112 0.000 2.670 51 D HA 0.246 4.745 4.640 -0.236 0.000 0.255 51 D C -0.305 175.955 176.300 -0.067 0.000 1.286 51 D CA -0.623 53.221 54.000 -0.261 0.000 0.830 51 D CB 0.210 40.605 40.800 -0.674 0.000 1.065 51 D HN -0.490 7.783 8.370 -0.039 0.074 0.486 52 A N 1.370 124.228 122.820 0.062 0.000 1.898 52 A HA 0.101 4.589 4.320 0.280 0.000 0.214 52 A C -1.044 176.604 177.584 0.107 0.000 1.183 52 A CA 3.905 56.029 52.037 0.145 0.000 0.622 52 A CB -1.988 17.065 19.000 0.088 0.000 0.824 52 A HN -0.064 7.909 8.150 0.019 0.189 0.444 53 P HA -0.039 4.425 4.420 0.074 0.000 0.233 53 P C 0.466 177.824 177.300 0.098 0.000 1.167 53 P CA 1.740 64.877 63.100 0.063 0.000 0.770 53 P CB -0.372 31.345 31.700 0.029 0.000 0.837 54 L N -1.071 120.192 121.223 0.067 0.000 2.187 54 L HA -0.005 4.558 4.340 0.372 0.000 0.197 54 L C 1.921 178.812 176.870 0.034 0.000 1.090 54 L CA 2.151 57.089 54.840 0.163 0.000 0.781 54 L CB -0.548 41.552 42.059 0.068 0.000 0.956 54 L HN -0.699 7.363 8.230 0.000 0.169 0.463 55 F N -2.921 116.821 119.950 -0.346 0.000 2.167 55 F HA -0.401 3.291 4.527 -1.392 0.000 0.301 55 F C 1.532 177.236 175.800 -0.159 0.000 1.066 55 F CA 3.084 60.738 58.000 -0.577 0.000 1.285 55 F CB -0.539 38.278 39.000 -0.305 0.000 1.032 55 F HN -0.423 7.609 8.300 -0.446 0.000 0.495 56 R N -2.490 118.117 120.500 0.178 0.000 2.066 56 R HA -0.227 4.159 4.340 0.078 0.000 0.224 56 R C 0.820 177.145 176.300 0.041 0.000 1.122 56 R CA 1.511 57.672 56.100 0.101 0.000 0.974 56 R CB -0.082 30.286 30.300 0.115 0.000 0.871 56 R HN -0.639 7.689 8.270 0.169 0.044 0.435 57 N N -1.138 117.659 118.700 0.162 0.000 2.322 57 N HA -0.297 4.483 4.740 0.067 0.000 0.189 57 N C 0.771 176.305 175.510 0.040 0.000 1.012 57 N CA 2.066 55.191 53.050 0.126 0.000 0.880 57 N CB -0.679 37.949 38.487 0.235 0.000 0.967 57 N HN -0.536 7.902 8.380 0.204 0.064 0.439 58 W N -0.811 120.269 121.300 -0.366 0.000 1.763 58 W HA -0.470 3.942 4.660 -0.414 0.000 0.328 58 W C 1.293 177.393 176.519 -0.699 0.000 1.331 58 W CA 2.680 59.723 57.345 -0.504 0.000 1.539 58 W CB 0.398 29.574 29.460 -0.473 0.000 1.424 58 W HN -0.616 7.753 8.180 0.560 0.147 0.729 59 A N -2.549 119.943 122.820 -0.547 0.000 4.725 59 A HA -0.574 3.628 4.320 -0.197 0.000 0.343 59 A C 1.683 179.136 177.584 -0.220 0.000 1.760 59 A CA 2.516 54.301 52.037 -0.420 0.000 0.747 59 A CB -2.090 16.439 19.000 -0.784 0.000 1.450 59 A HN 0.140 8.029 8.150 -0.435 0.000 0.454 60 I N 0.667 121.139 120.570 -0.163 0.000 2.479 60 I HA -0.330 3.917 4.170 -0.054 -0.110 0.258 60 I C 1.447 177.511 176.117 -0.089 0.000 1.165 60 I CA 3.082 64.337 61.300 -0.076 0.000 1.422 60 I CB -0.100 37.882 38.000 -0.030 0.000 1.087 60 I HN -0.062 8.006 8.210 -0.235 0.001 0.441 61 H N -1.059 117.843 119.070 -0.280 0.000 2.298 61 H HA -0.027 4.383 4.556 -0.243 0.000 0.331 61 H C 1.305 176.382 175.328 -0.418 0.000 1.161 61 H CA 2.251 58.077 56.048 -0.369 0.000 1.711 61 H CB 0.857 30.252 29.762 -0.611 0.000 1.512 61 H HN -0.208 7.779 8.280 -0.173 0.189 0.604 62 T N -2.869 110.997 114.554 -1.147 0.000 2.653 62 T HA -0.316 3.292 4.350 -1.237 0.000 0.267 62 T C 1.404 175.789 174.700 -0.525 0.000 1.037 62 T CA 1.847 63.365 62.100 -0.970 0.000 1.159 62 T CB 0.477 68.906 68.868 -0.732 0.000 0.859 62 T HN 0.068 7.717 8.240 -0.986 0.000 0.449 63 G N 1.569 110.159 108.800 -0.349 0.000 2.610 63 G HA2 -0.185 3.678 3.960 -0.161 0.000 0.136 63 G HA3 -0.185 3.656 3.960 -0.198 0.000 0.136 63 G C -1.348 173.489 174.900 -0.105 0.000 1.070 63 G CA -0.421 44.561 45.100 -0.196 0.000 0.812 63 G HN -0.272 7.806 8.290 -0.351 0.001 0.495 64 K N -0.774 119.598 120.400 -0.046 0.000 2.477 64 K HA 0.174 4.521 4.320 0.044 0.000 0.208 64 K C -1.479 175.250 176.600 0.215 0.000 1.117 64 K CA -0.531 55.800 56.287 0.073 0.000 1.039 64 K CB 2.114 34.682 32.500 0.114 0.000 0.937 64 K HN -0.444 7.761 8.250 -0.074 0.000 0.570 65 H N -2.354 116.745 119.070 0.048 0.000 2.935 65 H HA 0.100 4.725 4.556 0.115 0.000 0.297 65 H C -3.042 172.316 175.328 0.050 0.000 1.423 65 H CA 0.151 56.269 56.048 0.116 0.000 1.161 65 H CB 2.179 32.130 29.762 0.313 0.000 1.841 65 H HN -0.764 7.563 8.280 0.078 0.000 0.506 66 Q N 0.351 119.482 119.800 -1.114 0.000 2.281 66 Q HA 0.463 4.656 4.340 -0.245 0.000 0.263 66 Q C -2.767 172.865 176.000 -0.613 0.000 0.989 66 Q CA -2.530 52.935 55.803 -0.564 0.000 0.852 66 Q CB 4.305 32.883 28.738 -0.267 0.000 1.337 66 Q HN 0.339 7.425 8.270 -1.973 0.000 0.418 67 P HA 0.022 4.605 4.420 0.270 0.000 0.279 67 P C 0.678 177.997 177.300 0.032 0.000 1.239 67 P CA -0.028 63.149 63.100 0.128 0.000 0.789 67 P CB 0.347 32.169 31.700 0.204 0.000 0.933 68 G N 2.694 111.526 108.800 0.053 0.000 2.157 68 G HA2 -0.405 3.579 3.960 0.041 0.000 0.239 68 G HA3 -0.405 3.567 3.960 0.020 0.000 0.239 68 G C -1.013 173.889 174.900 0.004 0.000 0.982 68 G CA 0.462 45.579 45.100 0.028 0.000 0.650 68 G HN 0.659 9.007 8.290 0.096 0.000 0.527 69 I N -1.701 118.859 120.570 -0.016 0.000 4.317 69 I HA 0.207 4.371 4.170 -0.011 0.000 0.289 69 I C -0.355 175.757 176.117 -0.007 0.000 1.164 69 I CA 1.012 62.296 61.300 -0.027 0.000 1.312 69 I CB 2.419 40.380 38.000 -0.066 0.000 1.569 69 I HN -0.484 7.661 8.210 -0.019 0.054 0.450 70 D N -0.985 119.410 120.400 -0.009 0.000 2.714 70 D HA 0.365 5.043 4.640 0.064 0.000 0.278 70 D C -1.827 174.602 176.300 0.214 0.000 1.102 70 D CA -0.833 53.212 54.000 0.075 0.000 1.108 70 D CB 3.739 44.580 40.800 0.068 0.000 1.444 70 D HN -0.632 7.692 8.370 -0.077 0.000 0.568 71 K N -1.274 119.260 120.400 0.223 0.000 2.174 71 K HA 0.376 4.811 4.320 0.192 0.000 0.275 71 K C -1.973 174.775 176.600 0.246 0.000 1.015 71 K CA -2.117 54.292 56.287 0.203 0.000 0.933 71 K CB -0.007 32.543 32.500 0.084 0.000 1.025 71 K HN -0.044 8.307 8.250 0.169 0.000 0.463 72 P HA 0.005 3.923 4.420 -0.836 0.000 0.278 72 P C -1.829 175.179 177.300 -0.485 0.000 1.238 72 P CA -0.019 62.904 63.100 -0.295 0.000 0.794 72 P CB 0.621 32.304 31.700 -0.030 0.000 0.955 73 D N 0.368 120.165 120.400 -1.005 0.000 2.323 73 D HA 0.209 4.422 4.640 -0.710 0.000 0.242 73 D C -0.749 174.345 176.300 -2.009 0.000 1.347 73 D CA -2.045 51.338 54.000 -1.029 0.000 0.988 73 D CB 2.443 42.926 40.800 -0.528 0.000 1.314 73 D HN -0.134 7.508 8.370 -1.213 0.000 0.564 74 P HA 0.016 3.751 4.420 -1.141 0.000 0.231 74 P C 0.807 177.803 177.300 -0.506 0.000 1.168 74 P CA 0.887 63.382 63.100 -1.009 0.000 0.779 74 P CB 0.804 32.240 31.700 -0.440 0.000 0.844 75 K N -0.934 119.203 120.400 -0.438 0.000 1.991 75 K HA -0.315 3.916 4.320 -0.148 0.000 0.212 75 K C 1.743 178.279 176.600 -0.107 0.000 1.049 75 K CA 3.687 59.851 56.287 -0.204 0.000 0.932 75 K CB -0.774 31.631 32.500 -0.159 0.000 0.717 75 K HN 0.329 8.227 8.250 -0.516 0.043 0.441 76 T N 0.292 114.773 114.554 -0.122 0.000 2.867 76 T HA -0.189 4.218 4.350 0.095 0.000 0.268 76 T C 2.019 176.896 174.700 0.294 0.000 1.057 76 T CA 3.392 65.539 62.100 0.078 0.000 1.136 76 T CB -0.839 68.086 68.868 0.094 0.000 0.874 76 T HN -0.113 7.974 8.240 -0.255 0.000 0.466 77 W N 0.523 121.890 121.300 0.111 0.000 2.321 77 W HA -0.344 4.603 4.660 0.478 0.000 0.306 77 W C 1.595 178.199 176.519 0.143 0.000 1.217 77 W CA 1.290 58.772 57.345 0.228 0.000 1.257 77 W CB -1.656 27.859 29.460 0.091 0.000 1.145 77 W HN -0.598 7.429 8.180 -0.115 0.084 0.509 78 K N -2.014 118.512 120.400 0.209 0.000 2.148 78 K HA -0.409 4.109 4.320 0.330 0.000 0.204 78 K C 1.776 178.583 176.600 0.345 0.000 1.050 78 K CA 2.966 59.349 56.287 0.162 0.000 0.942 78 K CB -0.482 31.941 32.500 -0.128 0.000 0.724 78 K HN -0.359 7.953 8.250 0.108 0.003 0.446 79 A N -2.702 120.299 122.820 0.301 0.000 2.015 79 A HA -0.141 4.347 4.320 0.281 0.000 0.219 79 A C 1.756 179.560 177.584 0.366 0.000 1.163 79 A CA 2.623 54.836 52.037 0.294 0.000 0.646 79 A CB -0.720 18.407 19.000 0.212 0.000 0.806 79 A HN -0.284 7.883 8.150 0.251 0.134 0.448 80 N N -1.408 117.580 118.700 0.479 0.000 2.080 80 N HA -0.319 4.601 4.740 0.299 0.000 0.189 80 N C 1.575 177.432 175.510 0.578 0.000 1.036 80 N CA 3.507 56.842 53.050 0.475 0.000 0.846 80 N CB 0.156 38.955 38.487 0.520 0.000 1.015 80 N HN -0.705 7.848 8.380 0.526 0.142 0.423 81 F N 1.158 121.538 119.950 0.717 0.000 2.087 81 F HA -0.390 4.531 4.527 0.656 0.000 0.299 81 F C 1.719 177.738 175.800 0.366 0.000 1.100 81 F CA 3.024 61.357 58.000 0.554 0.000 1.226 81 F CB -0.160 39.023 39.000 0.304 0.000 0.983 81 F HN -0.732 8.211 8.300 1.073 0.000 0.479 82 R N -3.561 117.290 120.500 0.585 0.000 2.091 82 R HA -0.376 4.221 4.340 0.428 0.000 0.238 82 R C 2.788 179.289 176.300 0.335 0.000 1.136 82 R CA 2.400 58.746 56.100 0.410 0.000 0.959 82 R CB -1.237 29.249 30.300 0.310 0.000 0.856 82 R HN -0.526 8.088 8.270 0.574 0.001 0.437 83 C N 0.066 119.544 119.300 0.297 0.000 2.422 83 C HA -0.153 4.575 4.460 0.187 -0.156 0.279 83 C C 1.295 176.406 174.990 0.203 0.000 1.305 83 C CA 2.799 61.942 59.018 0.210 0.000 1.757 83 C CB -1.286 26.549 27.740 0.159 0.000 1.962 83 C HN -0.218 8.118 8.230 0.325 0.089 0.499 84 A N -0.053 122.915 122.820 0.246 0.000 2.084 84 A HA -0.274 4.108 4.320 0.103 0.000 0.221 84 A C 1.448 179.155 177.584 0.205 0.000 1.161 84 A CA 2.992 55.148 52.037 0.198 0.000 0.653 84 A CB -0.519 18.645 19.000 0.274 0.000 0.802 84 A HN -0.142 8.085 8.150 0.321 0.116 0.457 85 M N -4.993 114.750 119.600 0.239 0.000 2.466 85 M HA -0.062 4.498 4.480 0.133 0.000 0.265 85 M C 0.636 177.093 176.300 0.262 0.000 1.122 85 M CA 0.524 55.958 55.300 0.224 0.000 1.157 85 M CB 0.339 33.114 32.600 0.292 0.000 1.352 85 M HN -0.444 7.848 8.290 0.291 0.173 0.464 86 N N -2.598 116.229 118.700 0.212 0.000 2.521 86 N HA -0.135 4.708 4.740 0.172 0.000 0.188 86 N C -0.094 175.500 175.510 0.140 0.000 1.146 86 N CA 1.199 54.349 53.050 0.167 0.000 0.893 86 N CB 0.441 39.011 38.487 0.140 0.000 0.975 86 N HN -0.619 7.783 8.380 0.213 0.106 0.451 87 S N 0.445 116.231 115.700 0.143 0.000 2.521 87 S HA 0.111 4.636 4.470 0.092 0.000 0.278 87 S C -1.509 173.167 174.600 0.127 0.000 1.140 87 S CA -0.727 57.539 58.200 0.110 0.000 1.028 87 S CB 1.118 64.368 63.200 0.082 0.000 1.203 87 S HN -0.653 7.557 8.310 0.164 0.198 0.491 88 L N -2.717 118.570 121.223 0.106 0.000 3.367 88 L HA -0.145 4.253 4.340 0.096 0.000 0.539 88 L C -1.718 175.233 176.870 0.135 0.000 1.001 88 L CA -0.061 54.850 54.840 0.120 0.000 1.203 88 L CB -1.626 40.522 42.059 0.149 0.000 0.981 88 L HN 0.165 8.444 8.230 0.082 0.000 0.595 89 P HA 0.026 4.508 4.420 0.104 0.000 0.269 89 P C -1.796 175.570 177.300 0.109 0.000 1.461 89 P CA 0.502 63.663 63.100 0.100 0.000 0.809 89 P CB -0.752 30.993 31.700 0.075 0.000 1.503 90 D N -3.069 117.415 120.400 0.140 0.000 2.525 90 D HA 0.149 4.861 4.640 0.119 0.000 0.231 90 D C -1.175 175.244 176.300 0.199 0.000 1.216 90 D CA -0.451 53.636 54.000 0.146 0.000 0.813 90 D CB 2.681 43.564 40.800 0.139 0.000 1.108 90 D HN -0.006 8.334 8.370 0.161 0.127 0.524 91 I N -1.244 119.474 120.570 0.247 0.000 2.581 91 I HA 0.321 4.827 4.170 0.376 -0.110 0.288 91 I C -1.158 175.107 176.117 0.247 0.000 1.047 91 I CA -0.701 60.809 61.300 0.350 0.000 1.374 91 I CB 1.325 39.626 38.000 0.501 0.000 1.423 91 I HN -0.744 7.603 8.210 0.228 0.000 0.549 92 E N 6.419 126.719 120.200 0.166 0.000 2.518 92 E HA 0.242 4.586 4.350 -0.010 0.000 0.240 92 E C -1.179 175.235 176.600 -0.309 0.000 0.996 92 E CA -2.040 54.345 56.400 -0.025 0.000 0.768 92 E CB 1.783 31.478 29.700 -0.008 0.000 1.329 92 E HN -0.075 8.422 8.360 0.210 -0.011 0.408 93 E N 4.987 124.803 120.200 -0.640 0.000 2.465 93 E HA -0.210 2.804 4.350 -2.226 0.000 0.260 93 E C -1.442 174.795 176.600 -0.605 0.000 0.980 93 E CA 0.846 56.471 56.400 -1.293 0.000 0.927 93 E CB -0.074 28.930 29.700 -1.160 0.000 0.934 93 E HN 0.373 8.506 8.360 -0.379 0.000 0.459 94 V N 4.877 124.489 119.914 -0.504 0.000 2.538 94 V HA 0.131 4.113 4.120 -0.230 0.000 0.265 94 V C -0.813 175.164 176.094 -0.194 0.000 0.977 94 V CA -1.180 60.966 62.300 -0.257 0.000 0.852 94 V CB 1.421 33.149 31.823 -0.158 0.000 1.058 94 V HN -0.125 7.598 8.190 -0.607 0.102 0.462 95 K N 2.074 122.350 120.400 -0.208 0.000 2.665 95 K HA 0.020 4.535 4.320 -0.119 -0.266 0.214 95 K C -0.883 175.650 176.600 -0.112 0.000 1.032 95 K CA -0.455 55.738 56.287 -0.156 0.000 1.198 95 K CB -0.193 32.190 32.500 -0.195 0.000 0.941 95 K HN 0.040 8.148 8.250 -0.236 0.000 0.491 96 D N -1.585 118.759 120.400 -0.093 0.000 10.912 96 D HA -0.289 4.315 4.640 -0.059 0.000 0.354 96 D C -0.670 175.586 176.300 -0.073 0.000 3.124 96 D CA 1.497 55.453 54.000 -0.073 0.000 2.650 96 D CB 0.305 41.056 40.800 -0.081 0.000 1.178 96 D HN -0.161 8.026 8.370 -0.096 0.125 0.937 97 R N 1.140 121.605 120.500 -0.058 0.000 2.171 97 R HA 0.076 4.383 4.340 -0.057 0.000 0.171 97 R C -0.616 175.658 176.300 -0.043 0.000 1.662 97 R CA 1.341 57.411 56.100 -0.051 0.000 1.323 97 R CB 1.390 31.663 30.300 -0.044 0.000 1.180 97 R HN 0.223 8.463 8.270 -0.050 0.000 0.474 98 S N -2.098 113.581 115.700 -0.035 0.000 2.794 98 S HA 0.238 4.689 4.470 -0.031 0.000 0.244 98 S C -1.150 173.435 174.600 -0.025 0.000 1.045 98 S CA 0.086 58.269 58.200 -0.029 0.000 1.114 98 S CB 0.692 63.878 63.200 -0.024 0.000 1.085 98 S HN -0.016 8.274 8.310 -0.033 0.000 0.488 99 I N -0.369 120.184 120.570 -0.028 0.000 3.663 99 I HA 0.032 4.192 4.170 -0.017 0.000 0.263 99 I C -0.152 175.952 176.117 -0.022 0.000 1.104 99 I CA 0.741 62.028 61.300 -0.020 0.000 1.426 99 I CB 1.270 39.261 38.000 -0.016 0.000 1.771 99 I HN -0.329 7.860 8.210 -0.034 0.000 0.402 100 K N 2.846 123.230 120.400 -0.027 0.000 2.518 100 K HA 0.007 4.317 4.320 -0.017 0.000 0.244 100 K C -1.564 174.996 176.600 -0.066 0.000 1.232 100 K CA -0.191 56.078 56.287 -0.029 0.000 1.189 100 K CB -1.231 31.262 32.500 -0.011 0.000 1.737 100 K HN 0.167 8.399 8.250 -0.029 0.000 0.333 101 K N 0.879 121.242 120.400 -0.063 0.000 2.762 101 K HA 0.292 4.532 4.320 -0.133 0.000 0.180 101 K C 0.356 176.912 176.600 -0.073 0.000 1.067 101 K CA -0.807 55.429 56.287 -0.086 0.000 0.973 101 K CB -0.707 31.757 32.500 -0.062 0.000 1.290 101 K HN -0.673 7.503 8.250 -0.043 0.048 0.604 102 G N 2.288 111.036 108.800 -0.086 0.000 2.499 102 G HA2 -0.162 3.777 3.960 -0.034 0.000 0.213 102 G HA3 -0.162 3.773 3.960 -0.042 0.000 0.213 102 G C 0.045 174.907 174.900 -0.063 0.000 1.230 102 G CA 0.932 45.999 45.100 -0.054 0.000 0.813 102 G HN 0.494 8.715 8.290 -0.114 0.000 0.542 103 N N -4.449 114.190 118.700 -0.102 0.000 2.278 103 N HA 0.109 4.809 4.740 -0.067 0.000 0.239 103 N C -1.500 173.896 175.510 -0.190 0.000 1.411 103 N CA 0.085 53.079 53.050 -0.093 0.000 0.908 103 N CB -0.336 38.125 38.487 -0.044 0.000 1.307 103 N HN -0.225 8.071 8.380 -0.142 0.000 0.522 104 N N -0.559 117.939 118.700 -0.337 0.000 2.591 104 N HA 0.031 4.380 4.740 -0.651 0.000 0.275 104 N C -1.297 173.775 175.510 -0.731 0.000 0.863 104 N CA 0.557 53.255 53.050 -0.586 0.000 1.019 104 N CB 1.550 39.746 38.487 -0.486 0.000 1.674 104 N HN -0.262 7.924 8.380 -0.323 0.000 1.001 105 A N 0.306 122.585 122.820 -0.903 0.000 1.848 105 A HA -0.280 3.675 4.320 -0.609 0.000 0.241 105 A C -1.443 175.828 177.584 -0.521 0.000 1.341 105 A CA 0.843 52.508 52.037 -0.620 0.000 0.706 105 A CB -2.013 16.859 19.000 -0.214 0.000 1.189 105 A HN -0.040 7.512 8.150 -0.996 0.000 0.259 106 F N -2.048 117.932 119.950 0.049 0.000 2.408 106 F HA 0.063 4.725 4.527 0.226 0.000 0.325 106 F C 0.665 176.521 175.800 0.094 0.000 1.082 106 F CA -2.482 55.609 58.000 0.152 0.000 1.032 106 F CB 1.393 40.497 39.000 0.173 0.000 1.259 106 F HN -0.275 7.244 8.300 -1.302 0.000 0.503 107 R N 2.046 122.743 120.500 0.329 0.000 2.609 107 R HA 0.029 4.250 4.340 -0.198 0.000 0.271 107 R C -0.600 175.848 176.300 0.246 0.000 1.403 107 R CA -0.615 55.459 56.100 -0.042 0.000 1.138 107 R CB -1.105 28.640 30.300 -0.926 0.000 1.142 107 R HN 0.223 8.888 8.270 0.659 0.000 0.559 108 V N 6.556 126.520 119.914 0.083 0.000 2.390 108 V HA -0.158 4.002 4.120 0.066 0.000 0.260 108 V C -0.757 175.225 176.094 -0.186 0.000 1.043 108 V CA -0.006 62.306 62.300 0.020 0.000 1.047 108 V CB -1.197 30.657 31.823 0.051 0.000 1.066 108 V HN -0.049 8.085 8.190 0.046 0.084 0.481 109 Y N 9.256 129.300 120.300 -0.427 0.000 2.316 109 Y HA 0.012 4.540 4.550 -0.210 -0.104 0.331 109 Y C -1.263 174.420 175.900 -0.362 0.000 1.083 109 Y CA 0.088 57.906 58.100 -0.470 0.000 1.206 109 Y CB 1.803 39.799 38.460 -0.774 0.000 1.195 109 Y HN 0.326 8.449 8.280 -0.261 0.000 0.497 110 R N 4.282 124.795 120.500 0.022 0.000 2.295 110 R HA 0.240 4.691 4.340 0.186 0.000 0.324 110 R C -1.265 175.193 176.300 0.263 0.000 0.968 110 R CA -1.192 54.993 56.100 0.143 0.000 0.837 110 R CB 1.866 32.214 30.300 0.079 0.000 1.133 110 R HN 0.251 8.437 8.270 -0.017 0.073 0.450 111 M N 6.998 126.825 119.600 0.378 0.000 2.180 111 M HA 0.263 5.089 4.480 0.323 -0.152 0.350 111 M C -0.470 175.966 176.300 0.226 0.000 1.125 111 M CA -1.125 54.389 55.300 0.357 0.000 1.031 111 M CB 1.586 34.477 32.600 0.485 0.000 1.623 111 M HN 0.406 8.964 8.290 0.446 0.000 0.451 112 L N 4.877 126.200 121.223 0.166 0.000 2.349 112 L HA 0.374 4.773 4.340 0.098 0.000 0.275 112 L C -1.356 175.568 176.870 0.089 0.000 1.115 112 L CA -2.306 52.599 54.840 0.109 0.000 0.820 112 L CB -1.003 41.108 42.059 0.087 0.000 1.135 112 L HN -0.097 8.120 8.230 0.173 0.116 0.445 113 P HA 0.000 4.441 4.420 0.035 0.000 0.216 113 P CA 0.000 63.120 63.100 0.034 0.000 0.800 113 P CB 0.000 31.705 31.700 0.009 0.000 0.726