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 1sm7_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPQKcQREFQ QEQHLRAcQQ WIRQQLAGSP FSENQWGPQQ GPSLREQccN DATA SEQUENCE ELYQEDQVcV cPTLKQAAKS VRVQGQHGPF QSTRIYQIAK NLPNVcNMKQ DATA SEQUENCE IGTcPFIAI 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 Q HA 0.000 4.317 4.340 -0.039 0.000 0.214 1 Q C 0.000 175.978 176.000 -0.037 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 2 P HA 0.078 4.487 4.420 -0.019 0.000 0.274 2 P C -0.671 176.613 177.300 -0.026 0.000 1.291 2 P CA -0.201 62.883 63.100 -0.027 0.000 0.815 2 P CB 0.365 32.050 31.700 -0.024 0.000 0.897 3 Q N 6.174 125.966 119.800 -0.015 0.000 2.170 3 Q HA -0.434 3.901 4.340 -0.008 0.000 0.203 3 Q C 1.666 177.670 176.000 0.006 0.000 0.976 3 Q CA 3.907 59.707 55.803 -0.005 0.000 0.858 3 Q CB -0.120 28.618 28.738 0.000 0.000 0.907 3 Q HN 0.588 8.850 8.270 -0.013 0.000 0.433 4 K N -2.772 117.630 120.400 0.003 0.000 2.189 4 K HA -0.280 4.047 4.320 0.011 0.000 0.207 4 K C 0.514 177.125 176.600 0.019 0.000 1.046 4 K CA 2.553 58.845 56.287 0.009 0.000 0.928 4 K CB -0.480 32.022 32.500 0.003 0.000 0.720 4 K HN 0.241 8.474 8.250 -0.002 0.016 0.458 5 c N -1.840 116.770 118.600 0.016 0.000 2.735 5 c HA 0.189 4.797 4.570 0.064 0.000 0.444 5 c C 1.143 175.271 174.090 0.063 0.000 1.331 5 c CA 0.770 57.124 56.329 0.042 0.000 2.225 5 c CB 1.277 43.796 42.510 0.015 0.000 2.917 5 c HN -0.226 7.870 8.230 -0.000 0.133 0.567 6 Q N 0.217 120.017 119.800 0.001 0.000 2.439 6 Q HA -0.279 4.032 4.340 -0.047 0.000 0.211 6 Q C 1.775 177.810 176.000 0.058 0.000 0.978 6 Q CA 3.100 58.897 55.803 -0.011 0.000 0.897 6 Q CB -0.038 28.663 28.738 -0.061 0.000 0.956 6 Q HN 0.375 8.476 8.270 -0.021 0.156 0.483 7 R N -4.083 116.454 120.500 0.061 0.000 2.335 7 R HA 0.109 4.484 4.340 0.057 0.000 0.210 7 R C 0.379 176.727 176.300 0.080 0.000 0.892 7 R CA 0.811 56.947 56.100 0.059 0.000 1.048 7 R CB 0.969 31.290 30.300 0.035 0.000 1.067 7 R HN 0.062 8.202 8.270 0.050 0.160 0.524 8 E N -2.721 117.543 120.200 0.106 0.000 2.434 8 E HA 0.012 4.409 4.350 0.077 0.000 0.207 8 E C 1.287 177.978 176.600 0.152 0.000 0.929 8 E CA 0.768 57.230 56.400 0.102 0.000 1.001 8 E CB 1.880 31.624 29.700 0.074 0.000 1.016 8 E HN -0.321 7.912 8.360 0.116 0.197 0.502 9 F N 1.183 121.147 119.950 0.023 0.000 2.270 9 F HA 0.009 4.763 4.527 0.059 -0.191 0.295 9 F C 0.341 176.189 175.800 0.079 0.000 1.087 9 F CA 2.386 60.411 58.000 0.041 0.000 1.365 9 F CB 1.522 40.525 39.000 0.005 0.000 1.056 9 F HN 0.252 8.641 8.300 0.313 0.099 0.506 10 Q N -1.573 118.406 119.800 0.298 0.000 2.384 10 Q HA -0.133 3.813 4.340 -0.658 0.000 0.207 10 Q C 1.962 178.027 176.000 0.108 0.000 0.904 10 Q CA 1.413 57.173 55.803 -0.070 0.000 0.933 10 Q CB 0.115 28.841 28.738 -0.020 0.000 1.077 10 Q HN -0.354 8.130 8.270 0.356 0.000 0.522 11 Q N 0.081 119.968 119.800 0.145 0.000 2.062 11 Q HA -0.296 4.105 4.340 0.101 0.000 0.209 11 Q C 0.600 176.692 176.000 0.153 0.000 0.996 11 Q CA 3.216 59.092 55.803 0.122 0.000 0.859 11 Q CB 0.302 29.087 28.738 0.079 0.000 0.920 11 Q HN 0.326 8.539 8.270 0.144 0.143 0.415 12 E N -8.059 112.217 120.200 0.127 0.000 3.194 12 E HA 0.233 4.540 4.350 -0.073 0.000 0.114 12 E C -1.195 175.328 176.600 -0.129 0.000 0.882 12 E CA 0.110 56.497 56.400 -0.021 0.000 1.545 12 E CB -0.563 29.122 29.700 -0.025 0.000 0.986 12 E HN 0.016 8.452 8.360 0.127 0.000 0.357 13 Q N -1.640 118.107 119.800 -0.090 0.000 2.855 13 Q HA 0.154 4.366 4.340 -0.213 0.000 0.297 13 Q C -1.441 174.406 176.000 -0.253 0.000 0.740 13 Q CA -0.321 55.384 55.803 -0.163 0.000 1.027 13 Q CB 1.628 30.311 28.738 -0.091 0.000 1.482 13 Q HN -0.389 7.960 8.270 0.132 0.000 0.373 14 H N -0.583 118.202 119.070 -0.475 0.000 1.657 14 H HA -0.013 3.656 4.556 -1.733 -0.153 0.298 14 H C -0.113 174.877 175.328 -0.563 0.000 1.966 14 H CA 0.284 55.822 56.048 -0.850 0.000 1.328 14 H CB 0.514 29.982 29.762 -0.490 0.000 1.699 14 H HN -0.187 7.727 8.280 -0.610 0.000 0.477 15 L N -3.506 117.604 121.223 -0.190 0.000 2.256 15 L HA 0.170 4.475 4.340 -0.058 0.000 0.261 15 L C -0.908 175.967 176.870 0.009 0.000 1.022 15 L CA -1.270 53.547 54.840 -0.037 0.000 0.828 15 L CB 2.184 44.301 42.059 0.096 0.000 1.374 15 L HN -0.180 7.993 8.230 -0.094 0.000 0.436 16 R N -2.736 117.785 120.500 0.035 0.000 5.225 16 R HA 0.160 4.686 4.340 0.030 -0.168 0.088 16 R C 0.756 177.101 176.300 0.076 0.000 0.705 16 R CA 0.327 56.448 56.100 0.035 0.000 1.064 16 R CB 2.190 32.494 30.300 0.006 0.000 1.417 16 R HN -0.067 8.444 8.270 0.054 -0.208 0.390 17 A N 0.057 122.932 122.820 0.091 0.000 2.139 17 A HA -0.176 4.230 4.320 0.144 0.000 0.221 17 A C 1.728 179.484 177.584 0.287 0.000 1.159 17 A CA 2.683 54.809 52.037 0.147 0.000 0.662 17 A CB -0.375 18.686 19.000 0.102 0.000 0.796 17 A HN -0.152 8.180 8.150 0.062 -0.145 0.463 18 c N -3.663 115.093 118.600 0.258 0.000 2.564 18 c HA -0.118 4.848 4.570 0.661 0.000 0.281 18 c C 0.456 174.661 174.090 0.191 0.000 1.314 18 c CA 2.334 58.889 56.329 0.377 0.000 1.706 18 c CB -1.095 41.571 42.510 0.260 0.000 2.109 18 c HN -0.041 8.314 8.230 0.167 -0.025 0.502 19 Q N -3.736 116.106 119.800 0.070 0.000 2.225 19 Q HA -0.135 4.118 4.340 -0.145 0.000 0.222 19 Q C -0.398 175.555 176.000 -0.078 0.000 0.887 19 Q CA 0.929 56.703 55.803 -0.048 0.000 0.958 19 Q CB -1.575 27.169 28.738 0.009 0.000 1.058 19 Q HN 0.284 8.557 8.270 0.103 0.059 0.459 20 Q N -1.747 118.020 119.800 -0.055 0.000 2.519 20 Q HA 0.142 4.456 4.340 -0.043 0.000 0.248 20 Q C 0.344 176.351 176.000 0.012 0.000 0.804 20 Q CA 1.466 57.262 55.803 -0.012 0.000 0.979 20 Q CB 2.522 31.290 28.738 0.050 0.000 1.282 20 Q HN -0.454 7.708 8.270 -0.000 0.107 0.558 21 W N -0.809 120.519 121.300 0.047 0.000 2.350 21 W HA -0.043 4.935 4.660 0.069 -0.277 0.289 21 W C 1.921 178.500 176.519 0.100 0.000 1.215 21 W CA 2.120 59.504 57.345 0.066 0.000 1.236 21 W CB -0.617 28.869 29.460 0.043 0.000 1.130 21 W HN -0.575 7.764 8.180 0.265 0.000 0.541 22 I N 0.883 120.824 120.570 -1.049 0.000 2.439 22 I HA -0.429 3.000 4.170 -1.235 0.000 0.251 22 I C 2.266 178.176 176.117 -0.345 0.000 1.139 22 I CA 3.147 63.818 61.300 -1.049 0.000 1.438 22 I CB -0.794 36.542 38.000 -1.107 0.000 1.085 22 I HN -0.773 6.703 8.210 -1.194 0.018 0.427 23 R N -2.245 118.129 120.500 -0.209 0.000 2.237 23 R HA -0.230 4.066 4.340 -0.074 0.000 0.219 23 R C 2.051 178.362 176.300 0.018 0.000 1.080 23 R CA 2.834 58.890 56.100 -0.074 0.000 0.995 23 R CB -0.895 29.373 30.300 -0.055 0.000 0.875 23 R HN -0.494 7.498 8.270 -0.249 0.129 0.462 24 Q N -2.636 117.209 119.800 0.076 0.000 2.432 24 Q HA -0.153 4.274 4.340 0.145 0.000 0.205 24 Q C 0.616 176.774 176.000 0.262 0.000 0.945 24 Q CA 1.778 57.692 55.803 0.185 0.000 0.924 24 Q CB -0.196 28.690 28.738 0.246 0.000 1.016 24 Q HN -0.547 7.570 8.270 0.050 0.183 0.503 25 Q N -2.485 117.424 119.800 0.182 0.000 2.436 25 Q HA -0.155 4.315 4.340 0.216 0.000 0.209 25 Q C 0.319 176.398 176.000 0.131 0.000 0.965 25 Q CA 0.858 56.763 55.803 0.170 0.000 0.910 25 Q CB 0.499 29.310 28.738 0.120 0.000 0.980 25 Q HN -0.449 7.694 8.270 0.090 0.181 0.491 26 L N -3.483 117.826 121.223 0.142 0.000 2.464 26 L HA 0.302 4.709 4.340 0.111 0.000 0.264 26 L C 0.015 177.030 176.870 0.241 0.000 1.062 26 L CA -1.539 53.383 54.840 0.137 0.000 0.935 26 L CB 0.418 42.530 42.059 0.089 0.000 1.603 26 L HN -0.836 7.410 8.230 0.137 0.066 0.528 27 A N -1.525 121.416 122.820 0.202 0.000 2.327 27 A HA 0.149 4.759 4.320 0.484 0.000 0.228 27 A C 0.650 178.328 177.584 0.156 0.000 1.275 27 A CA 0.360 52.556 52.037 0.266 0.000 0.875 27 A CB -0.226 18.884 19.000 0.184 0.000 0.925 27 A HN 0.152 8.387 8.150 0.141 0.000 0.493 28 G N -2.536 106.325 108.800 0.101 0.000 3.124 28 G HA2 -0.053 3.920 3.960 0.022 0.000 0.212 28 G HA3 -0.053 3.921 3.960 0.023 0.000 0.212 28 G C -0.664 174.214 174.900 -0.037 0.000 1.181 28 G CA -0.040 45.077 45.100 0.028 0.000 0.803 28 G HN 0.342 8.598 8.290 0.125 0.109 0.529 29 S N -0.416 115.214 115.700 -0.117 0.000 2.541 29 S HA 0.412 4.737 4.470 -0.241 0.000 0.271 29 S C -2.610 171.444 174.600 -0.910 0.000 1.133 29 S CA -3.384 54.611 58.200 -0.343 0.000 0.876 29 S CB 0.821 63.875 63.200 -0.243 0.000 1.105 29 S HN -0.740 7.448 8.310 -0.022 0.110 0.470 30 P HA 0.130 4.129 4.420 -0.701 0.000 0.286 30 P C -1.808 174.690 177.300 -1.337 0.000 1.293 30 P CA -0.184 62.420 63.100 -0.827 0.000 0.770 30 P CB 0.663 32.179 31.700 -0.306 0.000 1.206 31 F N -5.943 114.027 119.950 0.033 0.000 2.665 31 F HA 0.284 4.837 4.527 0.043 0.000 0.308 31 F C -0.719 175.099 175.800 0.029 0.000 1.112 31 F CA 0.142 58.163 58.000 0.035 0.000 0.972 31 F CB 2.011 41.032 39.000 0.034 0.000 1.295 31 F HN -0.198 8.055 8.300 -0.078 0.000 0.440 32 S N 0.899 116.722 115.700 0.206 0.000 3.884 32 S HA 0.182 4.721 4.470 0.116 0.000 0.174 32 S C -0.522 174.142 174.600 0.108 0.000 0.872 32 S CA 0.171 58.445 58.200 0.124 0.000 1.015 32 S CB 0.889 64.136 63.200 0.078 0.000 1.395 32 S HN 0.161 8.608 8.310 0.228 0.000 0.737 33 E N 1.423 121.680 120.200 0.095 0.000 3.218 33 E HA 0.082 4.469 4.350 0.062 0.000 0.265 33 E C -1.342 175.308 176.600 0.084 0.000 1.393 33 E CA -0.244 56.201 56.400 0.075 0.000 1.160 33 E CB 1.069 30.806 29.700 0.062 0.000 1.272 33 E HN -0.201 8.401 8.360 0.095 -0.185 0.720 34 N N -0.118 118.620 118.700 0.064 0.000 2.509 34 N HA 0.018 4.791 4.740 0.054 0.000 0.287 34 N C -0.925 174.635 175.510 0.084 0.000 1.121 34 N CA 0.243 53.329 53.050 0.060 0.000 0.977 34 N CB 0.234 38.744 38.487 0.038 0.000 1.167 34 N HN 0.070 8.483 8.380 0.054 0.000 0.476 35 Q N 0.415 120.274 119.800 0.099 0.000 2.848 35 Q HA 0.027 4.450 4.340 0.139 0.000 0.288 35 Q C -0.003 176.112 176.000 0.191 0.000 0.907 35 Q CA -0.367 55.525 55.803 0.149 0.000 0.792 35 Q CB 2.179 31.016 28.738 0.166 0.000 1.534 35 Q HN -0.117 8.198 8.270 0.075 0.000 0.419 36 W N 2.776 124.099 121.300 0.040 0.000 2.313 36 W HA -0.260 4.419 4.660 0.031 0.000 0.293 36 W C -1.043 175.524 176.519 0.080 0.000 1.216 36 W CA 2.173 59.543 57.345 0.042 0.000 1.223 36 W CB 0.264 29.737 29.460 0.022 0.000 1.138 36 W HN 0.472 8.863 8.180 0.352 0.000 0.535 37 G N -2.642 106.402 108.800 0.407 0.000 3.791 37 G HA2 0.029 4.116 3.960 0.211 0.000 0.117 37 G HA3 0.029 4.261 3.960 0.454 0.000 0.117 37 G C -2.501 172.620 174.900 0.368 0.000 1.177 37 G CA 0.458 45.769 45.100 0.352 0.000 1.242 37 G HN -0.518 7.997 8.290 0.406 0.018 0.502 38 P HA 0.164 4.737 4.420 0.255 0.000 0.249 38 P C -0.457 176.958 177.300 0.192 0.000 1.737 38 P CA -1.063 62.189 63.100 0.253 0.000 1.128 38 P CB -1.519 30.312 31.700 0.219 0.000 1.942 39 Q N 4.064 123.983 119.800 0.200 0.000 2.170 39 Q HA -0.359 4.062 4.340 0.136 0.000 0.203 39 Q C 0.124 176.183 176.000 0.099 0.000 0.976 39 Q CA 2.599 58.489 55.803 0.145 0.000 0.858 39 Q CB -0.371 28.456 28.738 0.148 0.000 0.907 39 Q HN 0.087 8.482 8.270 0.263 0.033 0.433 40 Q N -3.586 116.266 119.800 0.086 0.000 2.403 40 Q HA 0.021 4.389 4.340 0.046 0.000 0.203 40 Q C -0.397 175.629 176.000 0.043 0.000 0.932 40 Q CA 0.182 56.014 55.803 0.049 0.000 0.945 40 Q CB 0.457 29.208 28.738 0.022 0.000 1.045 40 Q HN -0.108 8.207 8.270 0.102 0.016 0.511 41 G N -1.346 107.491 108.800 0.063 0.000 4.412 41 G HA2 0.409 4.394 3.960 0.042 0.000 0.262 41 G HA3 0.409 4.406 3.960 0.062 0.000 0.262 41 G C -2.208 172.735 174.900 0.071 0.000 1.142 41 G CA -1.020 44.116 45.100 0.059 0.000 0.783 41 G HN -0.398 7.721 8.290 0.088 0.224 0.533 42 P HA -0.053 4.429 4.420 0.052 -0.032 0.220 42 P C 0.537 177.826 177.300 -0.017 0.000 1.152 42 P CA 0.158 63.276 63.100 0.031 0.000 0.812 42 P CB 0.655 32.373 31.700 0.030 0.000 0.792 43 S N -0.974 114.721 115.700 -0.009 0.000 4.051 43 S HA -0.089 4.350 4.470 -0.051 0.000 0.215 43 S C -0.427 174.162 174.600 -0.018 0.000 1.289 43 S CA 0.228 58.413 58.200 -0.026 0.000 0.907 43 S CB -1.764 61.429 63.200 -0.013 0.000 1.603 43 S HN -0.049 8.245 8.310 0.008 0.021 0.453 44 L N 0.915 122.110 121.223 -0.046 0.000 2.746 44 L HA 0.214 4.567 4.340 0.022 0.000 0.230 44 L C 0.824 177.619 176.870 -0.124 0.000 1.034 44 L CA 1.312 56.142 54.840 -0.016 0.000 0.922 44 L CB 1.239 43.351 42.059 0.088 0.000 1.496 44 L HN 0.354 8.481 8.230 -0.093 0.046 0.498 45 R N 0.015 120.347 120.500 -0.281 0.000 2.082 45 R HA -0.342 3.689 4.340 -0.515 0.000 0.228 45 R C 2.215 178.379 176.300 -0.226 0.000 1.140 45 R CA 3.071 58.935 56.100 -0.394 0.000 0.920 45 R CB -0.853 29.144 30.300 -0.504 0.000 0.828 45 R HN -0.612 7.492 8.270 -0.276 0.000 0.430 46 E N -2.738 117.354 120.200 -0.179 0.000 2.267 46 E HA -0.363 3.913 4.350 -0.125 0.000 0.197 46 E C 1.525 178.084 176.600 -0.069 0.000 0.998 46 E CA 2.918 59.248 56.400 -0.118 0.000 0.830 46 E CB -0.945 28.695 29.700 -0.099 0.000 0.751 46 E HN 0.423 8.665 8.360 -0.196 0.000 0.491 47 Q N -1.823 117.942 119.800 -0.057 0.000 2.061 47 Q HA -0.050 4.285 4.340 -0.008 0.000 0.195 47 Q C 2.031 178.036 176.000 0.010 0.000 0.967 47 Q CA 2.639 58.433 55.803 -0.015 0.000 0.829 47 Q CB 0.733 29.469 28.738 -0.003 0.000 0.900 47 Q HN -0.517 7.549 8.270 -0.082 0.155 0.450 48 c N 1.390 119.998 118.600 0.014 0.000 2.446 48 c HA -0.155 4.627 4.570 0.092 -0.157 0.277 48 c C 1.977 176.100 174.090 0.054 0.000 1.275 48 c CA 2.110 58.479 56.329 0.068 0.000 1.727 48 c CB -1.512 41.079 42.510 0.136 0.000 2.010 48 c HN 0.785 8.876 8.230 -0.019 0.128 0.486 49 c N -0.002 118.590 118.600 -0.014 0.000 2.398 49 c HA -0.288 4.277 4.570 -0.008 0.000 0.282 49 c C 2.084 176.192 174.090 0.030 0.000 1.275 49 c CA 3.019 59.333 56.329 -0.026 0.000 1.797 49 c CB -2.347 40.101 42.510 -0.102 0.000 1.991 49 c HN 0.718 8.786 8.230 -0.071 0.119 0.505 50 N N -0.694 118.038 118.700 0.054 0.000 2.482 50 N HA 0.048 4.895 4.740 0.179 0.000 0.179 50 N C 1.194 176.780 175.510 0.127 0.000 1.039 50 N CA 2.417 55.534 53.050 0.112 0.000 0.884 50 N CB 1.005 39.532 38.487 0.067 0.000 1.113 50 N HN -0.471 7.765 8.380 0.025 0.160 0.440 51 E N 1.468 121.722 120.200 0.090 0.000 2.409 51 E HA -0.244 4.352 4.350 0.063 -0.207 0.198 51 E C 1.291 177.961 176.600 0.116 0.000 1.024 51 E CA 2.896 59.344 56.400 0.081 0.000 0.861 51 E CB -0.116 29.620 29.700 0.061 0.000 0.788 51 E HN 0.451 8.654 8.360 0.069 0.199 0.521 52 L N -5.436 115.883 121.223 0.159 0.000 2.515 52 L HA 0.243 4.715 4.340 0.220 0.000 0.223 52 L C -0.496 176.516 176.870 0.237 0.000 1.079 52 L CA 0.853 55.816 54.840 0.204 0.000 0.857 52 L CB 0.536 42.712 42.059 0.195 0.000 1.050 52 L HN 0.070 8.314 8.230 0.152 0.078 0.476 53 Y N 0.761 121.100 120.300 0.064 0.000 2.524 53 Y HA 0.151 4.734 4.550 0.055 0.000 0.270 53 Y C 1.795 177.723 175.900 0.046 0.000 1.094 53 Y CA 1.064 59.193 58.100 0.049 0.000 1.276 53 Y CB 1.889 40.366 38.460 0.028 0.000 1.130 53 Y HN -0.432 7.868 8.280 0.277 0.147 0.536 54 Q N 0.595 120.432 119.800 0.061 0.000 2.248 54 Q HA -0.320 3.987 4.340 -0.055 0.000 0.208 54 Q C 1.160 177.123 176.000 -0.061 0.000 0.984 54 Q CA 2.873 58.665 55.803 -0.018 0.000 0.875 54 Q CB -0.437 28.318 28.738 0.028 0.000 0.910 54 Q HN 0.609 8.858 8.270 0.153 0.113 0.433 55 E N -1.912 118.280 120.200 -0.013 0.000 2.416 55 E HA -0.060 4.292 4.350 0.004 0.000 0.189 55 E C -0.764 175.808 176.600 -0.047 0.000 1.091 55 E CA -0.578 55.831 56.400 0.015 0.000 0.889 55 E CB -0.811 28.971 29.700 0.137 0.000 1.015 55 E HN -0.069 8.281 8.360 0.040 0.035 0.479 56 D N -2.197 118.086 120.400 -0.196 0.000 5.019 56 D HA -0.243 4.130 4.640 -0.446 0.000 0.304 56 D C -0.271 175.890 176.300 -0.231 0.000 2.360 56 D CA 1.249 55.082 54.000 -0.278 0.000 1.276 56 D CB -0.154 40.570 40.800 -0.128 0.000 1.079 56 D HN -0.170 7.845 8.370 -0.263 0.198 1.254 57 Q N -1.279 118.438 119.800 -0.137 0.000 2.354 57 Q HA -0.106 4.288 4.340 0.091 0.000 0.203 57 Q C 1.038 177.049 176.000 0.019 0.000 0.933 57 Q CA 2.572 58.383 55.803 0.013 0.000 0.901 57 Q CB 0.365 29.144 28.738 0.069 0.000 1.007 57 Q HN 0.287 8.473 8.270 -0.139 0.000 0.495 58 V N -3.477 116.432 119.914 -0.008 0.000 3.444 58 V HA -0.178 3.939 4.120 -0.006 0.000 0.271 58 V C 0.474 176.558 176.094 -0.016 0.000 1.188 58 V CA 1.689 63.984 62.300 -0.009 0.000 1.168 58 V CB -1.945 29.872 31.823 -0.010 0.000 0.810 58 V HN 0.142 8.314 8.190 -0.030 0.000 0.500 59 c N -3.202 115.401 118.600 0.004 0.000 3.123 59 c HA 0.182 4.713 4.570 -0.065 0.000 0.399 59 c C 1.597 175.695 174.090 0.014 0.000 1.320 59 c CA 0.943 57.283 56.329 0.017 0.000 1.949 59 c CB 0.945 43.547 42.510 0.152 0.000 2.692 59 c HN -0.704 7.437 8.230 0.009 0.094 0.623 60 V N -0.142 119.812 119.914 0.068 0.000 2.527 60 V HA -0.266 4.079 4.120 0.148 -0.136 0.255 60 V C 0.207 176.323 176.094 0.037 0.000 1.081 60 V CA 3.780 66.144 62.300 0.108 0.000 1.092 60 V CB -0.325 31.604 31.823 0.177 0.000 0.673 60 V HN -0.445 7.685 8.190 0.064 0.098 0.470 61 c N -4.965 113.621 118.600 -0.023 0.000 2.948 61 c HA 0.165 4.808 4.570 -0.144 -0.159 0.328 61 c C -2.551 171.496 174.090 -0.072 0.000 1.289 61 c CA -1.188 55.100 56.329 -0.068 0.000 1.200 61 c CB 1.014 43.523 42.510 -0.002 0.000 1.341 61 c HN -0.839 7.349 8.230 -0.019 0.030 0.462 62 P HA -0.079 4.281 4.420 -0.100 0.000 0.242 62 P C 0.712 177.873 177.300 -0.232 0.000 1.197 62 P CA 0.921 63.946 63.100 -0.125 0.000 0.765 62 P CB 0.201 31.847 31.700 -0.091 0.000 0.936 63 T N 2.858 117.220 114.554 -0.321 0.000 2.653 63 T HA -0.532 3.463 4.350 -0.592 0.000 0.267 63 T C 2.093 176.304 174.700 -0.815 0.000 1.037 63 T CA 4.576 66.284 62.100 -0.653 0.000 1.159 63 T CB -1.181 67.229 68.868 -0.764 0.000 0.859 63 T HN -0.030 7.974 8.240 -0.240 0.092 0.449 64 L N 1.400 122.339 121.223 -0.473 0.000 2.089 64 L HA -0.450 3.845 4.340 -0.077 0.000 0.213 64 L C 1.301 178.044 176.870 -0.211 0.000 1.079 64 L CA 3.251 57.964 54.840 -0.211 0.000 0.758 64 L CB -0.356 41.670 42.059 -0.055 0.000 0.891 64 L HN -0.334 7.700 8.230 -0.326 0.001 0.433 65 K N -1.668 118.565 120.400 -0.277 0.000 2.207 65 K HA -0.550 3.525 4.320 -0.408 0.000 0.208 65 K C 2.281 178.787 176.600 -0.156 0.000 1.046 65 K CA 3.117 59.243 56.287 -0.269 0.000 0.929 65 K CB -0.547 31.832 32.500 -0.202 0.000 0.720 65 K HN 0.035 8.008 8.250 -0.275 0.111 0.463 66 Q N -0.568 119.136 119.800 -0.160 0.000 1.917 66 Q HA -0.364 3.962 4.340 -0.024 0.000 0.205 66 Q C 1.564 177.616 176.000 0.086 0.000 0.988 66 Q CA 2.842 58.624 55.803 -0.035 0.000 0.851 66 Q CB -0.708 28.012 28.738 -0.031 0.000 0.916 66 Q HN 0.373 8.326 8.270 -0.298 0.139 0.424 67 A N -2.097 120.880 122.820 0.260 0.000 2.084 67 A HA -0.359 4.082 4.320 0.201 0.000 0.221 67 A C 0.822 178.449 177.584 0.071 0.000 1.161 67 A CA 2.424 54.600 52.037 0.232 0.000 0.653 67 A CB -0.667 18.549 19.000 0.360 0.000 0.802 67 A HN 0.084 8.494 8.150 0.434 0.000 0.457 68 A N -4.250 118.561 122.820 -0.015 0.000 2.030 68 A HA -0.057 4.206 4.320 -0.095 0.000 0.215 68 A C 2.270 179.830 177.584 -0.040 0.000 1.164 68 A CA 1.686 53.656 52.037 -0.111 0.000 0.697 68 A CB -0.309 18.500 19.000 -0.319 0.000 0.827 68 A HN 0.238 8.235 8.150 -0.028 0.136 0.457 69 K N 0.648 121.054 120.400 0.010 0.000 2.155 69 K HA -0.173 4.237 4.320 0.151 0.000 0.203 69 K C 1.586 178.218 176.600 0.053 0.000 1.052 69 K CA 1.735 58.067 56.287 0.075 0.000 0.948 69 K CB -0.083 32.453 32.500 0.060 0.000 0.728 69 K HN 0.062 8.074 8.250 -0.013 0.230 0.448 70 S N -2.081 113.643 115.700 0.040 0.000 2.572 70 S HA 0.208 4.867 4.470 0.030 -0.170 0.228 70 S C 0.176 174.785 174.600 0.016 0.000 0.963 70 S CA -2.030 56.190 58.200 0.035 0.000 0.939 70 S CB -0.014 63.217 63.200 0.052 0.000 0.804 70 S HN -0.107 8.214 8.310 0.044 0.014 0.480 71 V N 1.929 121.842 119.914 -0.001 0.000 2.867 71 V HA -0.320 3.779 4.120 -0.035 0.000 0.260 71 V C -0.699 175.367 176.094 -0.047 0.000 1.099 71 V CA 1.870 64.147 62.300 -0.038 0.000 1.122 71 V CB -0.450 31.328 31.823 -0.075 0.000 0.708 71 V HN -0.747 7.231 8.190 0.007 0.216 0.490 72 R N -5.448 115.029 120.500 -0.039 0.000 5.460 72 R HA 0.031 4.333 4.340 -0.065 0.000 0.090 72 R C -0.642 175.620 176.300 -0.063 0.000 0.840 72 R CA -0.412 55.646 56.100 -0.071 0.000 0.937 72 R CB 1.761 31.988 30.300 -0.122 0.000 1.335 72 R HN -0.797 7.406 8.270 -0.017 0.057 0.387 73 V N 2.461 122.338 119.914 -0.061 0.000 3.230 73 V HA -0.272 3.838 4.120 -0.016 0.000 0.302 73 V C -1.088 175.015 176.094 0.015 0.000 1.158 73 V CA 1.448 63.743 62.300 -0.009 0.000 1.279 73 V CB 0.948 32.797 31.823 0.043 0.000 0.983 73 V HN -0.124 8.084 8.190 -0.064 -0.057 0.506 74 Q N 4.057 123.876 119.800 0.031 0.000 1.972 74 Q HA -0.022 4.336 4.340 0.030 0.000 0.196 74 Q C -1.058 174.961 176.000 0.032 0.000 0.756 74 Q CA 0.400 56.221 55.803 0.029 0.000 0.932 74 Q CB 0.163 28.914 28.738 0.021 0.000 1.313 74 Q HN 0.568 8.867 8.270 0.048 0.000 0.366 75 G N -0.743 108.081 108.800 0.039 0.000 4.204 75 G HA2 -0.122 3.854 3.960 0.027 0.000 0.198 75 G HA3 -0.122 3.857 3.960 0.031 0.000 0.198 75 G C -1.321 173.602 174.900 0.037 0.000 0.964 75 G CA 0.720 45.840 45.100 0.033 0.000 0.914 75 G HN -0.157 8.162 8.290 0.048 0.000 0.317 76 Q N -0.826 119.008 119.800 0.056 0.000 3.087 76 Q HA 0.084 4.458 4.340 0.057 0.000 0.195 76 Q C -2.117 173.934 176.000 0.085 0.000 0.853 76 Q CA 0.517 56.352 55.803 0.054 0.000 1.290 76 Q CB 0.877 29.627 28.738 0.020 0.000 1.614 76 Q HN -0.324 7.989 8.270 0.072 0.000 0.625 77 H N 4.815 123.884 119.070 -0.002 0.000 3.078 77 H HA 0.115 4.648 4.556 -0.038 0.000 0.263 77 H C -0.051 175.279 175.328 0.002 0.000 1.177 77 H CA -0.664 55.378 56.048 -0.011 0.000 1.128 77 H CB 0.443 30.211 29.762 0.010 0.000 1.623 77 H HN 0.219 8.594 8.280 0.159 0.000 0.592 78 G N 0.382 109.200 108.800 0.029 0.000 2.791 78 G HA2 -0.277 3.699 3.960 0.026 0.000 0.256 78 G HA3 -0.277 3.662 3.960 -0.035 0.000 0.256 78 G C -2.241 172.735 174.900 0.126 0.000 1.380 78 G CA -0.665 44.450 45.100 0.025 0.000 0.904 78 G HN -0.322 7.996 8.290 0.046 0.000 0.563 79 P HA 0.083 4.567 4.420 0.106 0.000 0.271 79 P C -2.058 175.399 177.300 0.261 0.000 1.380 79 P CA -0.076 63.100 63.100 0.128 0.000 0.992 79 P CB -0.548 31.183 31.700 0.052 0.000 1.230 80 F N 4.570 124.578 119.950 0.097 0.000 1.769 80 F HA 0.141 4.712 4.527 0.074 0.000 0.246 80 F C -0.383 175.493 175.800 0.126 0.000 1.187 80 F CA 1.603 59.680 58.000 0.128 0.000 1.306 80 F CB 1.788 40.914 39.000 0.211 0.000 1.792 80 F HN -0.529 7.966 8.300 0.325 0.000 0.401 81 Q N -0.009 120.012 119.800 0.367 0.000 1.994 81 Q HA -0.282 4.131 4.340 0.122 0.000 0.198 81 Q C 1.834 177.896 176.000 0.104 0.000 0.976 81 Q CA 3.273 59.166 55.803 0.150 0.000 0.828 81 Q CB -0.067 28.676 28.738 0.009 0.000 0.894 81 Q HN 0.266 8.873 8.270 0.561 0.000 0.432 82 S N -1.309 114.455 115.700 0.107 0.000 2.393 82 S HA -0.495 4.147 4.470 0.287 0.000 0.234 82 S C 1.217 175.835 174.600 0.028 0.000 1.064 82 S CA 3.424 61.670 58.200 0.077 0.000 1.088 82 S CB -0.488 62.630 63.200 -0.138 0.000 0.939 82 S HN 0.460 8.845 8.310 0.125 0.000 0.448 83 T N 2.588 117.125 114.554 -0.028 0.000 2.505 83 T HA -0.379 3.936 4.350 -0.058 0.000 0.259 83 T C 2.213 176.956 174.700 0.073 0.000 1.158 83 T CA 4.544 66.630 62.100 -0.023 0.000 1.190 83 T CB -0.504 68.323 68.868 -0.068 0.000 0.864 83 T HN 0.122 8.352 8.240 -0.015 0.000 0.413 84 R N 0.550 121.075 120.500 0.042 0.000 2.062 84 R HA -0.175 4.212 4.340 0.079 0.000 0.229 84 R C 2.673 179.051 176.300 0.131 0.000 1.128 84 R CA 1.805 57.945 56.100 0.067 0.000 0.960 84 R CB -0.893 29.410 30.300 0.006 0.000 0.855 84 R HN -0.512 7.749 8.270 -0.015 0.000 0.432 85 I N -0.729 119.919 120.570 0.130 0.000 2.290 85 I HA -0.455 3.726 4.170 0.017 0.000 0.253 85 I C 1.791 178.027 176.117 0.199 0.000 1.112 85 I CA 3.359 64.733 61.300 0.123 0.000 1.377 85 I CB -0.979 37.103 38.000 0.137 0.000 1.060 85 I HN 0.518 8.685 8.210 0.100 0.103 0.428 86 Y N -3.173 117.180 120.300 0.088 0.000 2.301 86 Y HA -0.156 4.515 4.550 0.202 0.000 0.295 86 Y C 1.937 178.069 175.900 0.386 0.000 1.119 86 Y CA 2.243 60.481 58.100 0.230 0.000 1.162 86 Y CB 0.291 38.850 38.460 0.166 0.000 1.046 86 Y HN -0.125 8.235 8.280 0.493 0.216 0.538 87 Q N -0.935 119.097 119.800 0.387 0.000 2.439 87 Q HA -0.332 4.141 4.340 0.223 0.000 0.211 87 Q C 1.352 177.471 176.000 0.198 0.000 0.978 87 Q CA 3.083 59.028 55.803 0.237 0.000 0.897 87 Q CB -0.242 28.585 28.738 0.148 0.000 0.956 87 Q HN -0.152 8.244 8.270 0.339 0.078 0.483 88 I N -3.933 116.770 120.570 0.222 0.000 4.227 88 I HA 0.043 4.382 4.170 0.281 0.000 0.334 88 I C -0.314 175.993 176.117 0.316 0.000 1.341 88 I CA -0.200 61.252 61.300 0.254 0.000 1.123 88 I CB 0.634 38.744 38.000 0.183 0.000 1.097 88 I HN -0.092 8.182 8.210 0.229 0.073 0.399 89 A N -1.097 121.890 122.820 0.277 0.000 2.348 89 A HA 0.093 4.633 4.320 0.367 0.000 0.224 89 A C 0.391 178.230 177.584 0.426 0.000 1.227 89 A CA 1.087 53.302 52.037 0.297 0.000 0.885 89 A CB 0.877 19.917 19.000 0.066 0.000 0.933 89 A HN -0.277 7.890 8.150 0.287 0.155 0.506 90 K N -0.952 119.630 120.400 0.304 0.000 2.352 90 K HA -0.089 4.137 4.320 -0.158 0.000 0.194 90 K C 0.232 176.769 176.600 -0.105 0.000 1.038 90 K CA 0.939 57.099 56.287 -0.211 0.000 1.023 90 K CB -0.143 31.758 32.500 -0.999 0.000 0.840 90 K HN -0.295 8.045 8.250 0.265 0.070 0.519 91 N N -1.971 116.760 118.700 0.051 0.000 2.336 91 N HA -0.063 4.668 4.740 -0.015 0.000 0.189 91 N C 0.944 176.480 175.510 0.042 0.000 1.113 91 N CA 0.716 53.791 53.050 0.043 0.000 0.858 91 N CB -1.342 37.204 38.487 0.100 0.000 0.970 91 N HN -0.156 8.276 8.380 0.147 0.035 0.471 92 L N 0.516 121.803 121.223 0.106 0.000 2.023 92 L HA 0.019 4.351 4.340 -0.014 0.000 0.205 92 L C -1.430 175.448 176.870 0.013 0.000 1.073 92 L CA 4.287 59.171 54.840 0.074 0.000 0.745 92 L CB -1.400 40.786 42.059 0.212 0.000 0.900 92 L HN -0.057 8.198 8.230 0.166 0.075 0.435 93 P HA 0.027 4.444 4.420 -0.005 0.000 0.242 93 P C 0.499 177.780 177.300 -0.031 0.000 1.197 93 P CA 1.340 64.445 63.100 0.008 0.000 0.765 93 P CB -0.622 31.106 31.700 0.046 0.000 0.936 94 N N -2.151 116.525 118.700 -0.041 0.000 2.336 94 N HA -0.025 4.685 4.740 -0.050 0.000 0.177 94 N C 0.983 176.452 175.510 -0.069 0.000 1.018 94 N CA 2.581 55.600 53.050 -0.053 0.000 0.878 94 N CB -0.328 38.131 38.487 -0.047 0.000 0.997 94 N HN 0.151 8.379 8.380 -0.029 0.135 0.433 95 V N -1.657 118.203 119.914 -0.091 0.000 3.643 95 V HA 0.087 4.143 4.120 -0.107 0.000 0.280 95 V C 0.208 176.219 176.094 -0.139 0.000 1.351 95 V CA -0.023 62.203 62.300 -0.124 0.000 1.073 95 V CB 0.572 32.293 31.823 -0.170 0.000 0.863 95 V HN -0.681 7.457 8.190 -0.086 0.000 0.436 96 c N -1.499 117.027 118.600 -0.122 0.000 2.660 96 c HA 0.264 4.743 4.570 -0.150 0.000 0.265 96 c C -0.325 173.684 174.090 -0.135 0.000 1.573 96 c CA -2.183 54.066 56.329 -0.132 0.000 1.751 96 c CB -1.157 41.284 42.510 -0.114 0.000 3.033 96 c HN -0.398 7.799 8.230 -0.097 -0.025 0.511 97 N N 3.924 122.549 118.700 -0.125 0.000 1.842 97 N HA -0.315 4.536 4.740 -0.083 -0.161 0.297 97 N C 0.089 175.480 175.510 -0.199 0.000 1.344 97 N CA 1.946 54.922 53.050 -0.123 0.000 0.919 97 N CB -0.634 37.785 38.487 -0.113 0.000 1.276 97 N HN 0.257 8.506 8.380 -0.113 0.063 0.485 98 M N -3.573 115.944 119.600 -0.140 0.000 2.327 98 M HA 0.126 4.308 4.480 -0.497 0.000 0.365 98 M C -2.301 174.042 176.300 0.071 0.000 0.992 98 M CA -0.151 55.045 55.300 -0.173 0.000 0.985 98 M CB 1.661 34.219 32.600 -0.070 0.000 1.673 98 M HN -0.160 8.093 8.290 -0.063 0.000 0.586 99 K N 0.027 120.452 120.400 0.042 0.000 2.675 99 K HA 0.221 4.610 4.320 0.115 0.000 0.224 99 K C -1.110 175.517 176.600 0.044 0.000 1.003 99 K CA -0.233 56.099 56.287 0.074 0.000 1.034 99 K CB 0.285 32.830 32.500 0.075 0.000 1.218 99 K HN -0.414 7.832 8.250 -0.008 0.000 0.507 100 Q N 4.388 124.219 119.800 0.051 0.000 2.049 100 Q HA -0.182 4.167 4.340 0.015 0.000 0.198 100 Q C 1.097 177.115 176.000 0.031 0.000 0.971 100 Q CA 2.125 57.947 55.803 0.032 0.000 0.833 100 Q CB -0.063 28.697 28.738 0.037 0.000 0.896 100 Q HN 0.350 8.670 8.270 0.083 0.000 0.434 101 I N -2.720 117.874 120.570 0.040 0.000 2.070 101 I HA -0.210 3.976 4.170 0.027 0.000 0.224 101 I C -0.405 175.732 176.117 0.032 0.000 1.049 101 I CA 0.214 61.534 61.300 0.033 0.000 1.334 101 I CB 0.767 38.787 38.000 0.034 0.000 1.095 101 I HN -0.440 7.802 8.210 0.052 0.000 0.391 102 G N -2.981 105.842 108.800 0.039 0.000 2.927 102 G HA2 -0.066 3.923 3.960 0.049 0.000 0.233 102 G HA3 -0.066 3.917 3.960 0.037 0.000 0.233 102 G C -1.017 173.910 174.900 0.045 0.000 3.757 102 G CA 0.006 45.132 45.100 0.043 0.000 0.546 102 G HN -0.353 7.962 8.290 0.041 0.000 0.384 103 T N -0.201 114.383 114.554 0.049 0.000 2.866 103 T HA -0.011 4.355 4.350 0.027 0.000 0.250 103 T C 0.677 175.406 174.700 0.048 0.000 1.033 103 T CA 1.028 63.150 62.100 0.037 0.000 1.145 103 T CB 0.794 69.677 68.868 0.025 0.000 0.866 103 T HN 0.169 8.443 8.240 0.056 0.000 0.434 104 c N 0.840 119.490 118.600 0.084 0.000 3.273 104 c HA 0.524 5.161 4.570 0.111 0.000 0.227 104 c C -1.538 172.704 174.090 0.253 0.000 1.409 104 c CA -3.766 52.647 56.329 0.140 0.000 1.516 104 c CB -0.715 41.847 42.510 0.087 0.000 1.853 104 c HN -0.139 8.145 8.230 0.089 0.000 0.472 105 P HA 0.040 4.521 4.420 0.101 0.000 0.238 105 P C -1.472 175.923 177.300 0.159 0.000 1.714 105 P CA -0.791 62.386 63.100 0.128 0.000 0.908 105 P CB -2.593 29.149 31.700 0.071 0.000 1.893 106 F N -0.026 119.951 119.950 0.045 0.000 2.378 106 F HA 0.176 4.738 4.527 0.059 0.000 0.325 106 F C -1.424 174.416 175.800 0.067 0.000 1.097 106 F CA -0.398 57.642 58.000 0.066 0.000 1.079 106 F CB 1.720 40.785 39.000 0.107 0.000 1.240 106 F HN -0.149 8.402 8.300 0.587 0.100 0.519 107 I N -7.630 112.817 120.570 -0.206 0.000 5.417 107 I HA -0.023 3.822 4.170 -0.542 0.000 0.339 107 I C -0.809 175.277 176.117 -0.050 0.000 0.801 107 I CA 0.626 61.739 61.300 -0.311 0.000 1.713 107 I CB -0.183 37.648 38.000 -0.283 0.000 2.787 107 I HN -0.384 7.907 8.210 0.135 0.000 0.916 108 A N 2.689 125.519 122.820 0.016 0.000 3.052 108 A HA -0.005 4.325 4.320 0.017 0.000 0.266 108 A C -0.566 177.061 177.584 0.072 0.000 1.855 108 A CA 0.751 52.809 52.037 0.036 0.000 1.473 108 A CB -1.779 17.241 19.000 0.033 0.000 1.038 108 A HN 0.157 8.319 8.150 0.020 0.000 0.619 109 I N 0.000 120.622 120.570 0.087 0.000 2.984 109 I HA 0.000 4.215 4.170 0.074 0.000 0.288 109 I CA 0.000 61.360 61.300 0.100 0.000 1.566 109 I CB 0.000 38.118 38.000 0.196 0.000 1.214 109 I HN 0.000 8.191 8.210 0.067 0.060 0.494