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 1kkx_1_A DATA FIRST_RESID 3 DATA SEQUENCE NNKQYELFMK SLIENCKKRN MPLQSIPEIG NRKINLFYLY MLVQKFGGAD DATA SEQUENCE QVTRTQQWSM VAQRLQISDY QQLESIYFRI LLPYERHMIS QEGIKETQAK DATA SEQUENCE RI 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 3 N HA 0.000 4.752 4.740 0.019 0.000 0.220 3 N C 0.000 175.556 175.510 0.077 0.000 1.280 3 N CA 0.000 53.073 53.050 0.039 0.000 0.885 3 N CB 0.000 38.516 38.487 0.048 0.000 1.341 4 N N -1.043 117.743 118.700 0.142 0.000 2.815 4 N HA -0.374 4.711 4.740 0.576 0.000 0.247 4 N C -0.070 175.585 175.510 0.242 0.000 1.030 4 N CA 1.397 54.621 53.050 0.289 0.000 0.881 4 N CB 0.233 38.833 38.487 0.187 0.000 1.134 4 N HN 0.385 8.838 8.380 0.122 0.000 0.582 5 K N -2.194 118.262 120.400 0.094 0.000 2.335 5 K HA 0.002 4.362 4.320 0.066 0.000 0.195 5 K C 1.147 177.734 176.600 -0.021 0.000 1.058 5 K CA 1.143 57.455 56.287 0.042 0.000 0.988 5 K CB 0.090 32.596 32.500 0.009 0.000 0.880 5 K HN -0.025 8.175 8.250 0.045 0.077 0.513 6 Q N -0.692 119.036 119.800 -0.119 0.000 2.133 6 Q HA -0.287 3.996 4.340 -0.095 0.000 0.208 6 Q C 2.245 178.167 176.000 -0.131 0.000 0.991 6 Q CA 3.597 59.292 55.803 -0.181 0.000 0.867 6 Q CB -0.438 28.110 28.738 -0.317 0.000 0.911 6 Q HN 0.383 8.576 8.270 -0.127 0.000 0.417 7 Y N -3.183 117.169 120.300 0.087 0.000 2.070 7 Y HA -0.428 4.429 4.550 0.511 0.000 0.280 7 Y C 2.545 178.105 175.900 -0.567 0.000 1.148 7 Y CA 2.906 61.020 58.100 0.024 0.000 1.125 7 Y CB -1.023 37.507 38.460 0.116 0.000 0.975 7 Y HN -0.114 7.910 8.280 -0.415 0.006 0.492 8 E N -1.605 118.499 120.200 -0.158 0.000 2.233 8 E HA -0.388 3.759 4.350 -0.338 0.000 0.199 8 E C 2.175 178.579 176.600 -0.327 0.000 1.004 8 E CA 3.416 59.660 56.400 -0.260 0.000 0.819 8 E CB -0.682 28.951 29.700 -0.112 0.000 0.738 8 E HN 0.230 8.621 8.360 0.051 0.000 0.478 9 L N -2.082 118.985 121.223 -0.259 0.000 1.973 9 L HA -0.310 3.940 4.340 -0.151 0.000 0.208 9 L C 1.983 178.667 176.870 -0.311 0.000 1.073 9 L CA 2.552 57.274 54.840 -0.197 0.000 0.746 9 L CB -0.267 41.743 42.059 -0.081 0.000 0.891 9 L HN -0.789 7.172 8.230 -0.192 0.153 0.433 10 F N -2.228 117.459 119.950 -0.440 0.000 2.202 10 F HA -0.432 3.618 4.527 -0.795 0.000 0.301 10 F C 1.410 176.823 175.800 -0.645 0.000 1.082 10 F CA 1.842 59.297 58.000 -0.909 0.000 1.313 10 F CB -1.115 36.556 39.000 -2.215 0.000 1.024 10 F HN -0.800 7.354 8.300 -0.244 0.000 0.495 11 M N 1.881 120.711 119.600 -1.282 0.000 2.255 11 M HA -0.559 3.473 4.480 -0.747 0.000 0.260 11 M C 1.414 177.480 176.300 -0.390 0.000 1.069 11 M CA 4.056 58.861 55.300 -0.824 0.000 1.089 11 M CB -0.136 32.040 32.600 -0.706 0.000 1.269 11 M HN 0.238 7.545 8.290 -1.604 0.021 0.434 12 K N -3.281 116.932 120.400 -0.311 0.000 2.218 12 K HA -0.403 3.831 4.320 -0.144 0.000 0.205 12 K C 2.965 179.468 176.600 -0.162 0.000 1.046 12 K CA 3.029 59.209 56.287 -0.178 0.000 0.933 12 K CB -0.752 31.673 32.500 -0.123 0.000 0.728 12 K HN -0.583 7.460 8.250 -0.344 0.000 0.454 13 S N -0.134 115.399 115.700 -0.278 0.000 2.335 13 S HA -0.258 4.161 4.470 -0.085 0.000 0.217 13 S C 1.833 176.018 174.600 -0.692 0.000 1.032 13 S CA 3.739 61.659 58.200 -0.466 0.000 0.985 13 S CB 0.267 63.034 63.200 -0.721 0.000 0.896 13 S HN -0.739 7.212 8.310 -0.334 0.158 0.445 14 L N 1.721 122.611 121.223 -0.555 0.000 1.956 14 L HA -0.335 3.812 4.340 -0.323 0.000 0.216 14 L C 1.566 178.388 176.870 -0.081 0.000 1.073 14 L CA 3.420 58.105 54.840 -0.259 0.000 0.762 14 L CB -0.616 41.431 42.059 -0.020 0.000 0.889 14 L HN 0.280 8.124 8.230 -0.464 0.108 0.433 15 I N -3.999 116.530 120.570 -0.068 0.000 2.087 15 I HA -0.582 3.587 4.170 -0.002 0.000 0.240 15 I C 2.041 178.168 176.117 0.015 0.000 1.054 15 I CA 3.472 64.760 61.300 -0.021 0.000 1.311 15 I CB -1.153 36.824 38.000 -0.039 0.000 1.024 15 I HN -0.493 7.655 8.210 -0.104 0.000 0.402 16 E N -1.825 118.389 120.200 0.023 0.000 2.233 16 E HA -0.466 3.916 4.350 0.053 0.000 0.199 16 E C 2.068 178.743 176.600 0.126 0.000 1.004 16 E CA 2.933 59.379 56.400 0.077 0.000 0.819 16 E CB -0.435 29.333 29.700 0.113 0.000 0.738 16 E HN -0.449 7.902 8.360 -0.015 0.000 0.478 17 N N -1.198 117.601 118.700 0.165 0.000 2.251 17 N HA -0.121 4.741 4.740 0.204 0.000 0.181 17 N C 2.142 177.722 175.510 0.117 0.000 1.019 17 N CA 3.293 56.465 53.050 0.204 0.000 0.862 17 N CB 0.411 39.106 38.487 0.346 0.000 0.992 17 N HN 0.153 8.418 8.380 0.120 0.187 0.429 18 C N 0.191 119.538 119.300 0.079 0.000 2.432 18 C HA -0.354 4.138 4.460 0.052 0.000 0.277 18 C C 1.626 176.641 174.990 0.042 0.000 1.249 18 C CA 3.180 62.228 59.018 0.051 0.000 1.725 18 C CB -0.551 27.208 27.740 0.033 0.000 2.028 18 C HN 0.226 8.407 8.230 0.069 0.091 0.477 19 K N -0.547 119.877 120.400 0.040 0.000 2.296 19 K HA -0.308 4.027 4.320 0.025 0.000 0.200 19 K C 1.658 178.281 176.600 0.038 0.000 1.048 19 K CA 2.920 59.226 56.287 0.032 0.000 0.966 19 K CB 0.052 32.568 32.500 0.025 0.000 0.754 19 K HN 0.176 8.451 8.250 0.042 0.000 0.466 20 K N -3.606 116.826 120.400 0.053 0.000 2.323 20 K HA -0.075 4.270 4.320 0.041 0.000 0.197 20 K C 1.507 178.138 176.600 0.053 0.000 1.043 20 K CA 1.876 58.194 56.287 0.053 0.000 0.997 20 K CB -0.044 32.495 32.500 0.065 0.000 0.807 20 K HN -0.789 7.350 8.250 0.066 0.151 0.497 21 R N -0.521 120.016 120.500 0.061 0.000 2.335 21 R HA -0.011 4.365 4.340 0.059 0.000 0.223 21 R C -1.238 175.087 176.300 0.042 0.000 0.940 21 R CA -0.269 55.867 56.100 0.059 0.000 1.086 21 R CB -0.642 29.703 30.300 0.075 0.000 1.073 21 R HN 0.061 8.263 8.270 0.067 0.108 0.504 22 N N -2.310 116.410 118.700 0.034 0.000 2.791 22 N HA -0.351 4.402 4.740 0.022 0.000 0.250 22 N C -0.565 174.956 175.510 0.018 0.000 1.082 22 N CA 0.758 53.823 53.050 0.025 0.000 0.680 22 N CB -0.712 37.790 38.487 0.024 0.000 0.918 22 N HN -0.549 7.746 8.380 0.037 0.107 0.555 23 M N -5.230 114.381 119.600 0.019 0.000 2.787 23 M HA -0.243 4.328 4.480 0.014 -0.083 0.176 23 M C -2.586 173.715 176.300 0.002 0.000 1.139 23 M CA -0.203 55.104 55.300 0.011 0.000 0.681 23 M CB -2.217 30.388 32.600 0.007 0.000 1.180 23 M HN 0.258 8.562 8.290 0.024 0.000 0.788 24 P HA -0.021 4.380 4.420 -0.032 0.000 0.259 24 P C -1.716 175.560 177.300 -0.041 0.000 1.480 24 P CA 0.061 63.145 63.100 -0.026 0.000 0.842 24 P CB -0.094 31.593 31.700 -0.022 0.000 1.513 25 L N -4.565 116.645 121.223 -0.021 0.000 2.902 25 L HA 0.069 4.392 4.340 -0.028 0.000 0.261 25 L C -0.608 176.257 176.870 -0.008 0.000 0.928 25 L CA 0.157 54.986 54.840 -0.019 0.000 1.024 25 L CB 1.536 43.587 42.059 -0.013 0.000 1.629 25 L HN -1.047 7.024 8.230 -0.011 0.152 0.478 26 Q N 2.650 122.444 119.800 -0.009 0.000 2.124 26 Q HA -0.089 4.248 4.340 -0.004 0.000 0.202 26 Q C -0.286 175.712 176.000 -0.003 0.000 0.977 26 Q CA 2.022 57.822 55.803 -0.005 0.000 0.850 26 Q CB 0.511 29.245 28.738 -0.006 0.000 0.901 26 Q HN 0.420 8.682 8.270 -0.013 0.000 0.429 27 S N -4.394 111.305 115.700 -0.002 0.000 2.581 27 S HA -0.006 4.465 4.470 0.003 0.000 0.306 27 S C -1.608 172.995 174.600 0.005 0.000 1.080 27 S CA -0.017 58.184 58.200 0.001 0.000 0.925 27 S CB 1.637 64.836 63.200 -0.001 0.000 1.128 27 S HN -0.627 7.665 8.310 -0.003 0.016 0.451 28 I N 4.822 125.400 120.570 0.014 0.000 3.089 28 I HA -0.182 4.004 4.170 0.027 0.000 0.321 28 I C -1.038 175.089 176.117 0.016 0.000 1.222 28 I CA 0.162 61.476 61.300 0.024 0.000 1.452 28 I CB -0.251 37.774 38.000 0.042 0.000 1.321 28 I HN 0.132 8.351 8.210 0.014 0.000 0.539 29 P HA 0.068 4.487 4.420 -0.002 0.000 0.258 29 P C -1.382 175.918 177.300 0.002 0.000 1.403 29 P CA -0.665 62.436 63.100 0.002 0.000 0.826 29 P CB 0.148 31.846 31.700 -0.003 0.000 1.414 30 E N -4.645 115.563 120.200 0.012 0.000 1.822 30 E HA -0.358 4.009 4.350 0.029 0.000 0.168 30 E C -1.089 175.508 176.600 -0.005 0.000 1.351 30 E CA 0.678 57.085 56.400 0.011 0.000 0.547 30 E CB -1.008 28.693 29.700 0.001 0.000 1.036 30 E HN 0.147 8.388 8.360 0.020 0.131 0.280 31 I N -3.194 117.374 120.570 -0.003 0.000 2.276 31 I HA -0.108 4.041 4.170 -0.035 0.000 0.290 31 I C -0.515 175.579 176.117 -0.038 0.000 1.109 31 I CA -0.860 60.423 61.300 -0.027 0.000 1.229 31 I CB -1.430 36.548 38.000 -0.036 0.000 1.452 31 I HN -0.193 8.025 8.210 0.014 0.000 0.497 32 G N 6.037 114.806 108.800 -0.050 0.000 4.259 32 G HA2 -0.156 3.984 3.960 -0.094 0.000 0.131 32 G HA3 -0.156 3.760 3.960 -0.073 0.000 0.131 32 G C -1.853 173.002 174.900 -0.075 0.000 2.033 32 G CA 0.465 45.520 45.100 -0.075 0.000 0.934 32 G HN -0.453 7.809 8.290 -0.046 0.000 0.285 33 N N -1.975 116.688 118.700 -0.061 0.000 2.634 33 N HA -0.008 4.700 4.740 -0.053 0.000 0.368 33 N C -1.012 174.468 175.510 -0.050 0.000 0.565 33 N CA 0.127 53.141 53.050 -0.060 0.000 1.708 33 N CB 0.477 38.918 38.487 -0.076 0.000 1.280 33 N HN -0.236 8.116 8.380 -0.048 0.000 1.867 34 R N 0.901 121.365 120.500 -0.060 0.000 2.828 34 R HA 0.068 4.379 4.340 -0.049 0.000 0.270 34 R C -0.644 175.636 176.300 -0.032 0.000 1.244 34 R CA -0.268 55.798 56.100 -0.056 0.000 1.143 34 R CB 0.415 30.663 30.300 -0.087 0.000 1.128 34 R HN -0.136 8.088 8.270 -0.076 0.000 0.587 35 K N 1.275 121.656 120.400 -0.031 0.000 2.395 35 K HA -0.198 4.117 4.320 -0.007 0.000 0.283 35 K C -0.571 176.044 176.600 0.024 0.000 1.068 35 K CA 0.622 56.902 56.287 -0.012 0.000 1.039 35 K CB -0.862 31.622 32.500 -0.027 0.000 0.924 35 K HN 0.074 8.297 8.250 -0.045 0.000 0.468 36 I N 3.378 123.980 120.570 0.054 0.000 9.073 36 I HA -0.445 3.791 4.170 0.111 0.000 0.126 36 I C -1.965 174.276 176.117 0.207 0.000 1.833 36 I CA 0.936 62.315 61.300 0.132 0.000 2.086 36 I CB 0.255 38.356 38.000 0.169 0.000 3.890 36 I HN -0.048 8.182 8.210 0.033 0.000 0.184 37 N N -0.590 118.264 118.700 0.257 0.000 2.566 37 N HA 0.052 5.065 4.740 0.455 0.000 0.221 37 N C -0.566 175.052 175.510 0.179 0.000 1.363 37 N CA 0.356 53.569 53.050 0.272 0.000 1.517 37 N CB 0.103 38.678 38.487 0.147 0.000 1.312 37 N HN 0.033 8.548 8.380 0.225 0.000 0.601 38 L N -3.472 117.843 121.223 0.154 0.000 2.551 38 L HA -0.171 4.245 4.340 0.127 0.000 0.228 38 L C -0.109 176.840 176.870 0.132 0.000 1.153 38 L CA 1.478 56.397 54.840 0.131 0.000 0.851 38 L CB -0.309 41.842 42.059 0.154 0.000 0.959 38 L HN 0.117 8.489 8.230 0.237 0.000 0.451 39 F N -3.952 115.745 119.950 -0.422 0.000 2.446 39 F HA -0.210 4.408 4.527 0.152 0.000 0.292 39 F C 1.362 177.077 175.800 -0.141 0.000 1.096 39 F CA 2.007 59.771 58.000 -0.393 0.000 1.438 39 F CB 0.856 39.041 39.000 -1.359 0.000 1.107 39 F HN -0.727 7.324 8.300 -0.303 0.068 0.546 40 Y N 1.152 121.467 120.300 0.026 0.000 2.034 40 Y HA -0.430 4.142 4.550 0.038 0.000 0.269 40 Y C 1.658 177.565 175.900 0.013 0.000 1.125 40 Y CA 3.951 62.083 58.100 0.054 0.000 1.097 40 Y CB 0.067 38.607 38.460 0.133 0.000 0.978 40 Y HN -0.814 7.620 8.280 0.257 0.000 0.480 41 L N -4.405 117.032 121.223 0.357 0.000 2.137 41 L HA -0.439 4.035 4.340 0.223 0.000 0.213 41 L C 1.489 178.495 176.870 0.227 0.000 1.085 41 L CA 3.127 58.087 54.840 0.200 0.000 0.760 41 L CB -0.908 41.171 42.059 0.033 0.000 0.893 41 L HN -0.569 7.855 8.230 0.324 0.000 0.434 42 Y N 0.250 120.606 120.300 0.094 0.000 2.145 42 Y HA -0.383 4.348 4.550 0.301 0.000 0.286 42 Y C 1.187 177.122 175.900 0.059 0.000 1.145 42 Y CA 1.448 59.611 58.100 0.105 0.000 1.148 42 Y CB -0.638 37.740 38.460 -0.136 0.000 0.981 42 Y HN -0.640 7.688 8.280 0.266 0.112 0.507 43 M N -4.066 115.260 119.600 -0.456 0.000 2.252 43 M HA -0.363 3.616 4.480 -0.835 0.000 0.257 43 M C 1.401 177.620 176.300 -0.134 0.000 1.077 43 M CA 1.970 56.971 55.300 -0.499 0.000 1.066 43 M CB -1.278 31.070 32.600 -0.420 0.000 1.380 43 M HN 0.445 8.315 8.290 -0.363 0.202 0.412 44 L N -7.013 114.242 121.223 0.053 0.000 2.162 44 L HA -0.008 4.380 4.340 0.081 0.000 0.205 44 L C 2.382 179.403 176.870 0.252 0.000 1.086 44 L CA 1.408 56.334 54.840 0.142 0.000 0.778 44 L CB -0.714 41.452 42.059 0.178 0.000 0.928 44 L HN -0.823 7.302 8.230 0.088 0.158 0.446 45 V N 1.518 121.689 119.914 0.428 0.000 2.688 45 V HA -0.445 3.984 4.120 0.514 0.000 0.256 45 V C 1.292 177.561 176.094 0.292 0.000 1.084 45 V CA 2.580 65.172 62.300 0.486 0.000 1.103 45 V CB -0.569 31.621 31.823 0.612 0.000 0.688 45 V HN 0.128 8.478 8.190 0.456 0.114 0.480 46 Q N -1.374 118.583 119.800 0.262 0.000 2.268 46 Q HA -0.456 4.022 4.340 0.229 0.000 0.210 46 Q C 1.489 177.561 176.000 0.120 0.000 0.988 46 Q CA 2.743 58.651 55.803 0.176 0.000 0.883 46 Q CB -0.407 28.372 28.738 0.069 0.000 0.911 46 Q HN -0.441 7.934 8.270 0.248 0.044 0.430 47 K N -1.898 118.565 120.400 0.104 0.000 2.160 47 K HA -0.258 4.068 4.320 0.010 0.000 0.206 47 K C 0.921 177.532 176.600 0.018 0.000 1.047 47 K CA 2.155 58.462 56.287 0.033 0.000 0.930 47 K CB -0.239 32.270 32.500 0.014 0.000 0.720 47 K HN -0.274 7.896 8.250 0.131 0.159 0.450 48 F N -2.787 117.144 119.950 -0.031 0.000 2.514 48 F HA 0.003 4.482 4.527 -0.081 0.000 0.281 48 F C 0.837 176.577 175.800 -0.099 0.000 1.060 48 F CA 0.220 58.162 58.000 -0.096 0.000 1.397 48 F CB 2.784 41.670 39.000 -0.190 0.000 1.129 48 F HN -0.163 8.100 8.300 0.205 0.160 0.620 49 G N -1.153 107.730 108.800 0.137 0.000 2.417 49 G HA2 -0.292 3.741 3.960 0.122 0.000 0.233 49 G HA3 -0.292 3.706 3.960 0.064 0.000 0.233 49 G C -1.121 173.705 174.900 -0.123 0.000 1.103 49 G CA 0.723 45.855 45.100 0.053 0.000 0.647 49 G HN 0.063 8.327 8.290 0.150 0.116 0.512 50 G N 0.666 109.307 108.800 -0.265 0.000 2.607 50 G HA2 0.258 3.992 3.960 -0.377 0.000 0.332 50 G HA3 0.258 3.933 3.960 -0.475 0.000 0.332 50 G C -0.499 173.998 174.900 -0.672 0.000 1.046 50 G CA -2.142 42.686 45.100 -0.454 0.000 1.099 50 G HN -0.334 7.717 8.290 -0.194 0.123 0.451 51 A N 6.859 129.159 122.820 -0.867 0.000 1.881 51 A HA -0.480 3.191 4.320 -1.081 0.000 0.219 51 A C 1.874 179.031 177.584 -0.712 0.000 1.215 51 A CA 3.276 54.713 52.037 -0.999 0.000 0.648 51 A CB -0.545 17.712 19.000 -1.238 0.000 0.832 51 A HN 0.251 7.847 8.150 -0.923 0.000 0.455 52 D N -1.671 118.403 120.400 -0.542 0.000 2.354 52 D HA -0.240 4.452 4.640 -0.336 -0.254 0.216 52 D C 1.164 177.164 176.300 -0.499 0.000 0.970 52 D CA 2.847 56.584 54.000 -0.439 0.000 0.905 52 D CB 0.026 40.576 40.800 -0.415 0.000 0.903 52 D HN 0.158 8.168 8.370 -0.525 0.045 0.508 53 Q N -2.076 117.316 119.800 -0.680 0.000 2.297 53 Q HA -0.034 3.925 4.340 -0.635 0.000 0.203 53 Q C 1.986 177.404 176.000 -0.969 0.000 0.931 53 Q CA 2.333 57.612 55.803 -0.874 0.000 0.885 53 Q CB 0.774 28.792 28.738 -1.201 0.000 0.991 53 Q HN -0.076 7.541 8.270 -0.717 0.222 0.498 54 V N -0.465 118.887 119.914 -0.937 0.000 3.354 54 V HA -0.026 4.025 4.120 -0.115 0.000 0.258 54 V C 1.163 176.381 176.094 -1.461 0.000 1.159 54 V CA 1.509 63.340 62.300 -0.783 0.000 1.125 54 V CB 0.233 31.590 31.823 -0.776 0.000 0.774 54 V HN 0.242 7.749 8.190 -0.941 0.118 0.464 55 T N 0.812 114.623 114.554 -1.238 0.000 2.897 55 T HA -0.252 3.207 4.350 -1.484 0.000 0.271 55 T C -0.410 174.145 174.700 -0.241 0.000 1.084 55 T CA 3.096 64.694 62.100 -0.837 0.000 1.123 55 T CB 0.044 68.819 68.868 -0.155 0.000 0.865 55 T HN 0.071 7.720 8.240 -0.913 0.043 0.496 56 R N -2.476 117.861 120.500 -0.272 0.000 2.698 56 R HA 0.298 4.570 4.340 -0.114 0.000 0.422 56 R C -1.174 175.074 176.300 -0.087 0.000 1.073 56 R CA -0.927 55.093 56.100 -0.134 0.000 1.054 56 R CB -0.328 29.895 30.300 -0.129 0.000 1.373 56 R HN -0.566 7.422 8.270 -0.392 0.046 0.593 57 T N 0.710 115.255 114.554 -0.015 0.000 2.718 57 T HA 0.292 4.674 4.350 0.053 0.000 0.267 57 T C -0.324 174.445 174.700 0.115 0.000 0.957 57 T CA -2.600 59.551 62.100 0.085 0.000 1.025 57 T CB 1.742 70.768 68.868 0.263 0.000 1.355 57 T HN -0.591 7.618 8.240 -0.051 0.000 0.572 58 Q N -0.828 119.017 119.800 0.075 0.000 2.137 58 Q HA -0.107 4.286 4.340 0.088 0.000 0.198 58 Q C 1.695 177.771 176.000 0.128 0.000 0.960 58 Q CA 2.830 58.677 55.803 0.074 0.000 0.847 58 Q CB 0.271 29.015 28.738 0.011 0.000 0.915 58 Q HN 0.386 8.678 8.270 0.036 0.000 0.448 59 Q N -1.511 118.354 119.800 0.109 0.000 2.368 59 Q HA -0.266 4.146 4.340 0.120 0.000 0.210 59 Q C 1.726 177.989 176.000 0.439 0.000 0.982 59 Q CA 1.936 57.845 55.803 0.177 0.000 0.884 59 Q CB -0.609 28.178 28.738 0.082 0.000 0.933 59 Q HN -0.121 8.167 8.270 0.030 0.000 0.460 60 W N -0.725 120.629 121.300 0.091 0.000 2.494 60 W HA -0.234 4.501 4.660 0.124 0.000 0.286 60 W C 1.274 177.865 176.519 0.120 0.000 1.218 60 W CA 1.464 58.880 57.345 0.119 0.000 1.313 60 W CB 0.333 29.874 29.460 0.134 0.000 1.105 60 W HN -0.692 7.573 8.180 0.444 0.181 0.561 61 S N -0.412 115.467 115.700 0.297 0.000 2.420 61 S HA -0.385 4.191 4.470 0.177 0.000 0.237 61 S C 1.887 176.545 174.600 0.097 0.000 1.023 61 S CA 3.733 62.035 58.200 0.170 0.000 0.991 61 S CB -0.197 63.085 63.200 0.137 0.000 0.792 61 S HN -0.339 8.061 8.310 0.313 0.097 0.488 62 M N -1.416 118.254 119.600 0.116 0.000 2.325 62 M HA -0.027 4.485 4.480 0.053 0.000 0.265 62 M C 1.339 177.663 176.300 0.039 0.000 1.094 62 M CA 3.353 58.699 55.300 0.078 0.000 1.161 62 M CB -0.056 32.602 32.600 0.097 0.000 1.358 62 M HN -0.738 7.620 8.290 0.177 0.039 0.446 63 V N 2.301 122.233 119.914 0.029 0.000 2.222 63 V HA -0.529 3.575 4.120 -0.026 0.000 0.240 63 V C 1.757 177.702 176.094 -0.247 0.000 1.040 63 V CA 4.834 67.050 62.300 -0.141 0.000 0.988 63 V CB -0.661 30.889 31.823 -0.456 0.000 0.633 63 V HN -0.706 7.480 8.190 0.137 0.086 0.452 64 A N -2.551 120.022 122.820 -0.411 0.000 1.909 64 A HA -0.447 3.667 4.320 -0.343 0.000 0.221 64 A C 1.597 179.090 177.584 -0.152 0.000 1.223 64 A CA 3.528 55.384 52.037 -0.302 0.000 0.658 64 A CB -0.836 18.015 19.000 -0.247 0.000 0.831 64 A HN -0.024 7.760 8.150 -0.610 0.000 0.462 65 Q N -1.959 117.790 119.800 -0.084 0.000 2.167 65 Q HA -0.257 4.050 4.340 -0.056 0.000 0.202 65 Q C 2.557 178.521 176.000 -0.060 0.000 0.970 65 Q CA 2.332 58.104 55.803 -0.051 0.000 0.855 65 Q CB -0.512 28.220 28.738 -0.010 0.000 0.911 65 Q HN -0.373 7.859 8.270 -0.063 0.000 0.438 66 R N 0.480 120.945 120.500 -0.059 0.000 2.122 66 R HA -0.301 4.011 4.340 -0.047 0.000 0.236 66 R C 2.380 178.603 176.300 -0.129 0.000 1.129 66 R CA 2.743 58.803 56.100 -0.067 0.000 0.925 66 R CB -0.374 29.913 30.300 -0.022 0.000 0.850 66 R HN 0.121 8.148 8.270 -0.054 0.210 0.431 67 L N -5.939 115.203 121.223 -0.135 0.000 2.376 67 L HA 0.069 4.292 4.340 -0.195 0.000 0.219 67 L C -0.240 176.562 176.870 -0.113 0.000 1.133 67 L CA 1.189 55.941 54.840 -0.146 0.000 0.816 67 L CB 0.484 42.473 42.059 -0.116 0.000 0.933 67 L HN -0.665 7.493 8.230 -0.120 0.000 0.449 68 Q N -6.115 113.626 119.800 -0.098 0.000 2.408 68 Q HA -0.363 4.005 4.340 -0.069 -0.069 0.284 68 Q C -1.446 174.506 176.000 -0.081 0.000 1.345 68 Q CA 0.606 56.361 55.803 -0.079 0.000 0.713 68 Q CB -1.623 27.073 28.738 -0.071 0.000 1.122 68 Q HN -0.499 7.530 8.270 -0.100 0.182 0.394 69 I N -2.828 117.683 120.570 -0.097 0.000 3.883 69 I HA 0.177 4.294 4.170 -0.089 0.000 0.305 69 I C -0.180 175.866 176.117 -0.118 0.000 1.247 69 I CA -0.299 60.938 61.300 -0.105 0.000 1.350 69 I CB 1.521 39.447 38.000 -0.123 0.000 1.194 69 I HN 0.367 8.406 8.210 -0.106 0.107 0.441 70 S N 0.468 116.098 115.700 -0.118 0.000 3.533 70 S HA -0.414 4.010 4.470 -0.076 0.000 0.347 70 S C -1.509 172.949 174.600 -0.236 0.000 1.101 70 S CA 1.784 59.913 58.200 -0.117 0.000 1.009 70 S CB -0.276 62.878 63.200 -0.077 0.000 0.916 70 S HN -0.506 7.640 8.310 -0.111 0.098 0.496 71 D N -1.042 119.187 120.400 -0.286 0.000 2.739 71 D HA 0.180 4.421 4.640 -0.665 0.000 0.335 71 D C -0.056 176.019 176.300 -0.375 0.000 1.216 71 D CA -1.068 52.677 54.000 -0.424 0.000 0.808 71 D CB -0.210 40.446 40.800 -0.241 0.000 1.121 71 D HN -0.163 8.047 8.370 -0.223 0.026 0.499 72 Y N -1.164 119.129 120.300 -0.012 0.000 2.215 72 Y HA -0.545 3.819 4.550 -0.310 0.000 0.282 72 Y C 1.091 177.126 175.900 0.225 0.000 1.207 72 Y CA 2.353 60.483 58.100 0.050 0.000 1.196 72 Y CB -1.469 37.181 38.460 0.316 0.000 0.969 72 Y HN 0.155 8.004 8.280 -0.718 0.000 0.528 73 Q N -0.662 119.302 119.800 0.272 0.000 2.079 73 Q HA -0.415 4.175 4.340 0.417 0.000 0.200 73 Q C 2.430 178.539 176.000 0.180 0.000 0.974 73 Q CA 2.386 58.360 55.803 0.285 0.000 0.840 73 Q CB -0.943 27.905 28.738 0.183 0.000 0.898 73 Q HN 0.012 8.167 8.270 -0.124 0.041 0.430 74 Q N -0.090 119.739 119.800 0.048 0.000 2.224 74 Q HA -0.241 4.127 4.340 0.045 0.000 0.203 74 Q C 2.434 178.467 176.000 0.054 0.000 0.970 74 Q CA 2.567 58.386 55.803 0.026 0.000 0.865 74 Q CB -0.427 28.286 28.738 -0.042 0.000 0.922 74 Q HN 0.247 8.385 8.270 -0.037 0.110 0.445 75 L N -0.732 120.501 121.223 0.017 0.000 1.932 75 L HA -0.380 3.869 4.340 -0.152 0.000 0.217 75 L C 2.320 179.395 176.870 0.342 0.000 1.077 75 L CA 3.310 58.108 54.840 -0.071 0.000 0.765 75 L CB -1.192 40.400 42.059 -0.779 0.000 0.888 75 L HN -0.313 7.780 8.230 -0.010 0.131 0.433 76 E N -1.669 118.970 120.200 0.733 0.000 2.331 76 E HA -0.427 4.391 4.350 0.779 0.000 0.199 76 E C 2.362 179.225 176.600 0.437 0.000 1.008 76 E CA 2.634 59.428 56.400 0.657 0.000 0.843 76 E CB -0.560 29.419 29.700 0.466 0.000 0.761 76 E HN -0.485 8.440 8.360 0.940 0.000 0.507 77 S N -0.869 115.000 115.700 0.282 0.000 2.447 77 S HA -0.230 4.275 4.470 0.057 0.000 0.233 77 S C 1.970 176.640 174.600 0.116 0.000 1.006 77 S CA 2.990 61.266 58.200 0.126 0.000 0.957 77 S CB -0.372 62.870 63.200 0.069 0.000 0.773 77 S HN -0.523 7.854 8.310 0.277 0.099 0.507 78 I N -0.629 120.048 120.570 0.179 0.000 2.162 78 I HA -0.296 3.938 4.170 0.106 0.000 0.238 78 I C 0.785 177.025 176.117 0.205 0.000 1.076 78 I CA 3.553 64.949 61.300 0.160 0.000 1.353 78 I CB -0.204 37.881 38.000 0.142 0.000 1.063 78 I HN 0.148 8.287 8.210 0.217 0.201 0.408 79 Y N 0.800 121.203 120.300 0.173 0.000 2.130 79 Y HA -0.294 4.665 4.550 0.015 -0.400 0.287 79 Y C 1.737 177.742 175.900 0.175 0.000 1.124 79 Y CA 2.568 60.742 58.100 0.124 0.000 1.118 79 Y CB 0.663 39.235 38.460 0.186 0.000 0.994 79 Y HN -0.633 7.878 8.280 0.484 0.059 0.497 80 F N -0.582 119.607 119.950 0.399 0.000 2.149 80 F HA -0.160 4.542 4.527 0.291 0.000 0.294 80 F C 2.106 177.995 175.800 0.149 0.000 1.095 80 F CA 2.200 60.351 58.000 0.252 0.000 1.276 80 F CB 0.060 39.160 39.000 0.166 0.000 1.023 80 F HN 0.579 9.152 8.300 0.659 0.122 0.480 81 R N -2.272 118.123 120.500 -0.174 0.000 2.153 81 R HA -0.150 3.790 4.340 -0.667 0.000 0.218 81 R C 1.879 178.113 176.300 -0.111 0.000 1.072 81 R CA 1.777 57.664 56.100 -0.354 0.000 0.990 81 R CB -0.440 29.683 30.300 -0.294 0.000 0.889 81 R HN -0.418 7.767 8.270 0.030 0.102 0.452 82 I N -5.404 115.167 120.570 0.001 0.000 3.339 82 I HA -0.103 4.073 4.170 0.011 0.000 0.285 82 I C -0.901 175.253 176.117 0.063 0.000 1.201 82 I CA 1.116 62.435 61.300 0.031 0.000 1.434 82 I CB 1.835 39.867 38.000 0.054 0.000 1.152 82 I HN -0.625 7.613 8.210 0.047 0.000 0.443 83 L N -6.931 114.336 121.223 0.074 0.000 2.460 83 L HA 0.457 4.887 4.340 0.151 0.000 0.275 83 L C -1.147 175.749 176.870 0.042 0.000 1.448 83 L CA -1.006 53.895 54.840 0.101 0.000 0.679 83 L CB -0.170 41.953 42.059 0.106 0.000 0.945 83 L HN -0.871 7.403 8.230 0.075 0.000 0.517 84 L N 4.685 126.003 121.223 0.159 0.000 1.933 84 L HA 0.148 4.706 4.340 0.228 -0.081 0.220 84 L C -0.808 176.118 176.870 0.094 0.000 1.078 84 L CA 3.524 58.501 54.840 0.229 0.000 0.773 84 L CB -2.979 39.372 42.059 0.487 0.000 0.890 84 L HN -0.535 7.818 8.230 0.204 0.000 0.434 85 P HA -0.329 4.175 4.420 0.140 0.000 0.219 85 P C 1.892 179.241 177.300 0.082 0.000 1.153 85 P CA 2.750 65.925 63.100 0.126 0.000 0.865 85 P CB -0.620 31.154 31.700 0.123 0.000 0.788 86 Y N -0.785 119.521 120.300 0.009 0.000 2.159 86 Y HA -0.486 4.118 4.550 0.091 0.000 0.263 86 Y C 2.096 177.936 175.900 -0.099 0.000 1.082 86 Y CA 3.923 62.038 58.100 0.025 0.000 1.072 86 Y CB -0.194 38.321 38.460 0.091 0.000 1.003 86 Y HN -0.435 7.943 8.280 0.213 0.030 0.474 87 E N -3.249 116.819 120.200 -0.221 0.000 2.236 87 E HA -0.425 3.522 4.350 -0.671 0.000 0.205 87 E C 1.456 177.818 176.600 -0.396 0.000 1.028 87 E CA 2.611 58.456 56.400 -0.926 0.000 0.827 87 E CB -0.519 27.680 29.700 -2.502 0.000 0.735 87 E HN -0.495 7.747 8.360 -0.197 0.000 0.470 88 R N -3.502 116.887 120.500 -0.185 0.000 2.062 88 R HA -0.009 4.442 4.340 0.184 0.000 0.218 88 R C 2.001 178.342 176.300 0.068 0.000 1.161 88 R CA 1.268 57.418 56.100 0.082 0.000 0.994 88 R CB 0.898 31.281 30.300 0.140 0.000 0.888 88 R HN -0.490 7.587 8.270 -0.267 0.032 0.442 89 H N -0.350 118.729 119.070 0.016 0.000 2.539 89 H HA 0.057 4.620 4.556 0.011 0.000 0.269 89 H C 0.879 176.186 175.328 -0.036 0.000 0.980 89 H CA 1.057 57.099 56.048 -0.009 0.000 1.152 89 H CB 1.150 30.894 29.762 -0.031 0.000 1.407 89 H HN 0.204 8.422 8.280 0.109 0.128 0.564 90 M N -1.880 117.781 119.600 0.101 0.000 2.502 90 M HA 0.050 4.504 4.480 -0.044 0.000 0.243 90 M C -0.010 176.377 176.300 0.145 0.000 1.130 90 M CA 1.034 56.369 55.300 0.058 0.000 1.055 90 M CB -0.000 32.667 32.600 0.113 0.000 1.457 90 M HN 0.050 8.261 8.290 0.117 0.149 0.488 91 I N 0.665 121.330 120.570 0.158 0.000 2.032 91 I HA -0.343 3.927 4.170 0.167 0.000 0.231 91 I C 1.408 177.589 176.117 0.108 0.000 1.035 91 I CA 1.505 62.892 61.300 0.146 0.000 1.312 91 I CB -0.420 37.660 38.000 0.135 0.000 1.041 91 I HN -0.725 7.524 8.210 0.160 0.057 0.390 92 S N -5.705 110.051 115.700 0.093 0.000 2.981 92 S HA -0.393 4.114 4.470 0.061 0.000 0.274 92 S C -0.855 173.779 174.600 0.056 0.000 1.297 92 S CA 1.393 59.632 58.200 0.064 0.000 1.266 92 S CB -0.649 62.579 63.200 0.047 0.000 1.542 92 S HN 0.256 8.632 8.310 0.110 0.000 0.674 93 Q N -4.238 115.600 119.800 0.063 0.000 2.457 93 Q HA -0.377 3.994 4.340 0.051 0.000 0.283 93 Q C -0.748 175.277 176.000 0.042 0.000 1.234 93 Q CA 0.855 56.687 55.803 0.049 0.000 0.877 93 Q CB -2.030 26.733 28.738 0.041 0.000 1.250 93 Q HN 0.115 8.320 8.270 0.076 0.111 0.481 94 E N -1.199 119.030 120.200 0.048 0.000 2.447 94 E HA -0.321 4.050 4.350 0.034 0.000 0.259 94 E C 0.907 177.527 176.600 0.033 0.000 1.196 94 E CA 1.371 57.795 56.400 0.040 0.000 0.995 94 E CB 0.239 29.968 29.700 0.048 0.000 0.974 94 E HN -0.748 7.632 8.360 0.059 0.016 0.465 95 G N -0.905 107.912 108.800 0.027 0.000 2.977 95 G HA2 -0.257 3.716 3.960 0.022 0.000 0.211 95 G HA3 -0.257 3.715 3.960 0.020 0.000 0.211 95 G C 0.147 175.057 174.900 0.017 0.000 0.994 95 G CA -0.052 45.061 45.100 0.021 0.000 0.795 95 G HN 0.259 8.565 8.290 0.027 0.000 0.518 96 I N -0.778 119.802 120.570 0.016 0.000 3.806 96 I HA 0.081 4.258 4.170 0.012 0.000 0.321 96 I C -0.548 175.576 176.117 0.012 0.000 1.315 96 I CA 0.848 62.156 61.300 0.013 0.000 1.148 96 I CB -0.079 37.928 38.000 0.012 0.000 1.028 96 I HN 0.014 8.235 8.210 0.019 0.000 0.415 97 K N -0.153 120.255 120.400 0.014 0.000 2.637 97 K HA 0.203 4.530 4.320 0.011 0.000 0.184 97 K C -1.306 175.302 176.600 0.014 0.000 1.200 97 K CA -0.963 55.332 56.287 0.013 0.000 1.122 97 K CB 0.124 32.632 32.500 0.014 0.000 0.926 97 K HN -0.457 7.695 8.250 0.016 0.107 0.535 98 E N -0.632 119.576 120.200 0.014 0.000 6.993 98 E HA -0.273 4.085 4.350 0.013 0.000 0.276 98 E C 0.497 177.108 176.600 0.018 0.000 1.113 98 E CA 0.595 57.004 56.400 0.014 0.000 1.400 98 E CB -0.241 29.466 29.700 0.011 0.000 0.936 98 E HN -0.240 8.128 8.360 0.014 0.000 0.285 99 T N 0.392 114.959 114.554 0.022 0.000 2.643 99 T HA -0.342 4.028 4.350 0.035 0.000 0.264 99 T C 1.067 175.782 174.700 0.025 0.000 1.045 99 T CA 1.323 63.441 62.100 0.029 0.000 1.155 99 T CB 0.163 69.051 68.868 0.034 0.000 0.863 99 T HN 0.124 8.375 8.240 0.020 0.000 0.420 100 Q N 2.309 122.119 119.800 0.017 0.000 2.257 100 Q HA -0.179 4.169 4.340 0.012 0.000 0.273 100 Q C -0.190 175.816 176.000 0.011 0.000 1.153 100 Q CA 0.125 55.935 55.803 0.012 0.000 0.922 100 Q CB -0.047 28.695 28.738 0.006 0.000 1.242 100 Q HN 0.025 8.304 8.270 0.015 0.000 0.409 101 A N 5.638 128.465 122.820 0.011 0.000 1.969 101 A HA -0.158 4.168 4.320 0.011 0.000 0.218 101 A C 0.443 178.030 177.584 0.005 0.000 1.169 101 A CA 1.480 53.523 52.037 0.009 0.000 0.635 101 A CB 0.277 19.283 19.000 0.010 0.000 0.810 101 A HN 0.325 8.482 8.150 0.012 0.000 0.445 102 K N -0.214 120.188 120.400 0.003 0.000 2.276 102 K HA 0.008 4.329 4.320 0.001 0.000 0.283 102 K C -0.607 175.994 176.600 0.002 0.000 1.044 102 K CA -0.381 55.907 56.287 0.001 0.000 0.944 102 K CB 0.218 32.718 32.500 -0.001 0.000 1.012 102 K HN -0.393 7.838 8.250 0.003 0.020 0.472 103 R N 2.271 122.773 120.500 0.002 0.000 2.560 103 R HA -0.034 4.307 4.340 0.003 0.000 0.270 103 R C -0.119 176.183 176.300 0.002 0.000 1.074 103 R CA -0.230 55.871 56.100 0.002 0.000 1.140 103 R CB 0.667 30.968 30.300 0.003 0.000 1.073 103 R HN 0.130 8.401 8.270 0.002 0.000 0.527 104 I N 0.000 120.571 120.570 0.002 0.000 2.984 104 I HA 0.000 4.171 4.170 0.002 0.000 0.288 104 I CA 0.000 61.301 61.300 0.002 0.000 1.566 104 I CB 0.000 38.002 38.000 0.002 0.000 1.214 104 I HN 0.000 8.212 8.210 0.003 0.000 0.494