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 2noc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTGYKVMLG ALAFVVTNVY AAEIMKKTDF DKVASEYTKI GTISTTGEMS DATA SEQUENCE PLDAREDLIK KADEKGADVV VLTSGQTENK IHGTADIYKK KLEHHHHHH 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 4.495 4.480 0.026 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 K N 4.046 124.453 120.400 0.011 0.000 2.405 2 K HA -0.084 4.235 4.320 -0.002 0.000 0.276 2 K C -1.052 175.539 176.600 -0.015 0.000 1.099 2 K CA 0.673 56.956 56.287 -0.007 0.000 1.120 2 K CB -0.224 32.261 32.500 -0.025 0.000 0.877 2 K HN 0.216 8.471 8.250 0.008 0.000 0.472 3 T N 2.993 117.549 114.554 0.002 0.000 2.888 3 T HA -0.077 4.312 4.350 0.066 0.000 0.301 3 T C 0.474 175.149 174.700 -0.042 0.000 1.001 3 T CA 1.222 63.333 62.100 0.018 0.000 1.147 3 T CB 0.318 69.206 68.868 0.033 0.000 0.931 3 T HN -0.100 8.143 8.240 0.005 0.000 0.541 4 G N 5.490 114.237 108.800 -0.087 0.000 3.870 4 G HA2 -0.041 3.872 3.960 -0.078 0.000 0.239 4 G HA3 -0.041 3.796 3.960 -0.204 0.000 0.239 4 G C -1.704 172.999 174.900 -0.330 0.000 3.909 4 G CA 0.100 45.098 45.100 -0.170 0.000 0.525 4 G HN -0.174 8.108 8.290 -0.014 0.000 0.243 5 Y N 0.158 120.455 120.300 -0.004 0.000 2.462 5 Y HA 0.252 4.799 4.550 -0.005 0.000 0.346 5 Y C -1.052 174.845 175.900 -0.005 0.000 0.976 5 Y CA -0.761 57.336 58.100 -0.005 0.000 1.044 5 Y CB 2.403 40.860 38.460 -0.005 0.000 1.230 5 Y HN -0.260 8.090 8.280 0.116 0.000 0.455 6 K N 3.383 123.882 120.400 0.164 0.000 2.371 6 K HA 0.359 4.725 4.320 0.078 0.000 0.251 6 K C -1.042 175.604 176.600 0.078 0.000 0.934 6 K CA -0.651 55.689 56.287 0.088 0.000 0.798 6 K CB 1.507 34.035 32.500 0.046 0.000 1.204 6 K HN 0.241 8.607 8.250 0.192 0.000 0.427 7 V N 0.523 120.465 119.914 0.047 0.000 2.349 7 V HA 0.245 4.384 4.120 0.031 0.000 0.284 7 V C -0.696 175.407 176.094 0.016 0.000 1.014 7 V CA -0.721 61.596 62.300 0.027 0.000 0.826 7 V CB 0.123 31.954 31.823 0.013 0.000 1.009 7 V HN 0.241 8.456 8.190 0.041 0.000 0.431 8 M N 8.817 128.425 119.600 0.014 0.000 2.208 8 M HA 0.269 4.753 4.480 0.006 0.000 0.352 8 M C -1.225 175.076 176.300 0.001 0.000 1.137 8 M CA -0.341 54.964 55.300 0.008 0.000 1.091 8 M CB -0.659 31.946 32.600 0.009 0.000 1.309 8 M HN 0.230 8.530 8.290 0.017 0.000 0.408 9 L N 3.130 124.351 121.223 -0.003 0.000 2.333 9 L HA 0.807 5.141 4.340 -0.010 0.000 0.269 9 L C -0.384 176.480 176.870 -0.009 0.000 1.010 9 L CA -0.811 54.023 54.840 -0.010 0.000 0.818 9 L CB 1.170 43.218 42.059 -0.018 0.000 1.306 9 L HN 0.186 8.415 8.230 -0.003 0.000 0.430 10 G N 0.235 109.028 108.800 -0.011 0.000 2.107 10 G HA2 0.050 4.005 3.960 -0.008 0.000 0.297 10 G HA3 0.050 4.009 3.960 -0.002 0.000 0.297 10 G C -1.939 172.958 174.900 -0.006 0.000 1.543 10 G CA 0.112 45.208 45.100 -0.007 0.000 1.115 10 G HN 0.087 8.368 8.290 -0.016 0.000 0.550 11 A N 3.658 126.471 122.820 -0.011 0.000 2.330 11 A HA 0.473 4.799 4.320 0.009 0.000 0.313 11 A C -0.689 176.902 177.584 0.012 0.000 1.124 11 A CA -0.034 52.000 52.037 -0.006 0.000 0.774 11 A CB 0.813 19.785 19.000 -0.047 0.000 1.198 11 A HN 0.157 8.297 8.150 -0.015 0.000 0.465 12 L N -1.412 119.832 121.223 0.036 0.000 3.316 12 L HA 0.221 4.582 4.340 0.035 0.000 0.300 12 L C -0.223 176.685 176.870 0.064 0.000 1.128 12 L CA 0.800 55.664 54.840 0.040 0.000 1.111 12 L CB 0.356 42.431 42.059 0.026 0.000 1.687 12 L HN 0.386 8.644 8.230 0.046 0.000 0.594 13 A N 1.311 124.184 122.820 0.087 0.000 2.323 13 A HA 0.199 4.569 4.320 0.083 0.000 0.305 13 A C -0.752 176.948 177.584 0.193 0.000 1.275 13 A CA 0.098 52.195 52.037 0.100 0.000 0.804 13 A CB 0.226 19.262 19.000 0.060 0.000 1.152 13 A HN -0.499 7.701 8.150 0.083 0.000 0.487 14 F N 4.278 124.227 119.950 -0.002 0.000 2.991 14 F HA 0.092 4.618 4.527 -0.001 0.000 0.355 14 F C -1.592 174.207 175.800 -0.002 0.000 1.262 14 F CA 0.436 58.435 58.000 -0.002 0.000 1.127 14 F CB 2.166 41.165 39.000 -0.002 0.000 1.447 14 F HN 0.033 8.438 8.300 0.175 0.000 0.584 15 V N 9.295 128.961 119.914 -0.413 0.000 2.498 15 V HA 0.315 4.257 4.120 -0.296 0.000 0.283 15 V C -2.106 173.739 176.094 -0.415 0.000 1.015 15 V CA -0.190 61.909 62.300 -0.334 0.000 0.867 15 V CB 1.454 33.197 31.823 -0.134 0.000 1.025 15 V HN 0.102 8.048 8.190 -0.407 0.000 0.441 16 V N 8.264 127.874 119.914 -0.505 0.000 2.250 16 V HA 0.280 4.231 4.120 -0.282 0.000 0.268 16 V C -0.308 175.673 176.094 -0.188 0.000 1.043 16 V CA 0.046 62.136 62.300 -0.350 0.000 0.814 16 V CB -0.798 30.783 31.823 -0.404 0.000 1.072 16 V HN 0.264 8.125 8.190 -0.548 0.000 0.451 17 T N 3.983 118.447 114.554 -0.149 0.000 3.403 17 T HA 0.132 4.426 4.350 -0.093 0.000 0.308 17 T C -0.709 173.912 174.700 -0.131 0.000 0.952 17 T CA -0.273 61.761 62.100 -0.111 0.000 0.970 17 T CB 0.664 69.480 68.868 -0.087 0.000 1.189 17 T HN 0.363 8.509 8.240 -0.157 0.000 0.528 18 N N 2.223 120.828 118.700 -0.159 0.000 2.422 18 N HA 0.076 4.656 4.740 -0.267 0.000 0.266 18 N C -1.185 174.139 175.510 -0.310 0.000 1.007 18 N CA -0.645 52.251 53.050 -0.256 0.000 0.941 18 N CB 0.585 38.927 38.487 -0.242 0.000 1.115 18 N HN -0.381 7.914 8.380 -0.142 0.000 0.492 19 V N 2.915 122.595 119.914 -0.391 0.000 2.531 19 V HA 0.341 4.350 4.120 -0.184 0.000 0.301 19 V C -1.624 174.230 176.094 -0.400 0.000 1.034 19 V CA -0.544 61.586 62.300 -0.283 0.000 0.865 19 V CB 1.552 33.298 31.823 -0.128 0.000 0.995 19 V HN 0.145 8.100 8.190 -0.393 0.000 0.424 20 Y N 6.771 127.072 120.300 0.001 0.000 2.568 20 Y HA 0.123 4.677 4.550 0.007 0.000 0.327 20 Y C -1.116 174.798 175.900 0.023 0.000 1.163 20 Y CA -1.368 56.738 58.100 0.010 0.000 1.219 20 Y CB 1.610 40.077 38.460 0.011 0.000 1.308 20 Y HN 0.038 8.363 8.280 0.075 0.000 0.503 21 A N -0.004 122.938 122.820 0.203 0.000 2.324 21 A HA 0.311 4.831 4.320 0.099 -0.141 0.330 21 A C -1.083 176.576 177.584 0.125 0.000 1.165 21 A CA -1.265 50.846 52.037 0.123 0.000 0.813 21 A CB 1.786 20.838 19.000 0.087 0.000 1.197 21 A HN 0.131 8.432 8.150 0.252 0.000 0.484 22 A N 2.511 125.390 122.820 0.099 0.000 2.363 22 A HA 0.137 4.652 4.320 0.120 -0.123 0.270 22 A C -0.990 176.634 177.584 0.066 0.000 1.121 22 A CA -0.683 51.410 52.037 0.094 0.000 0.800 22 A CB 1.182 20.232 19.000 0.083 0.000 1.052 22 A HN 0.562 9.181 8.150 0.084 -0.419 0.493 23 E N 3.373 123.608 120.200 0.058 0.000 2.408 23 E HA 0.155 4.519 4.350 0.023 0.000 0.275 23 E C -1.587 175.015 176.600 0.003 0.000 0.935 23 E CA -2.062 54.356 56.400 0.030 0.000 0.775 23 E CB 3.254 32.976 29.700 0.036 0.000 1.277 23 E HN -0.107 8.298 8.360 0.075 0.000 0.455 24 I N 4.027 124.585 120.570 -0.019 0.000 2.517 24 I HA 0.414 4.816 4.170 -0.085 -0.283 0.285 24 I C 0.012 176.096 176.117 -0.056 0.000 1.106 24 I CA -0.247 61.019 61.300 -0.056 0.000 1.402 24 I CB -0.704 37.263 38.000 -0.055 0.000 1.399 24 I HN 0.357 8.561 8.210 -0.011 0.000 0.535 25 M N 8.609 128.155 119.600 -0.091 0.000 2.423 25 M HA 0.211 4.674 4.480 -0.029 0.000 0.335 25 M C -1.195 175.070 176.300 -0.058 0.000 1.177 25 M CA -1.815 53.454 55.300 -0.052 0.000 1.038 25 M CB 2.770 35.365 32.600 -0.008 0.000 1.641 25 M HN -0.184 8.014 8.290 -0.152 0.000 0.455 26 K N 3.508 123.897 120.400 -0.019 0.000 2.484 26 K HA -0.147 4.156 4.320 -0.027 0.000 0.280 26 K C 0.589 177.207 176.600 0.030 0.000 1.013 26 K CA 0.422 56.703 56.287 -0.010 0.000 1.029 26 K CB 0.256 32.754 32.500 -0.003 0.000 0.902 26 K HN 0.333 8.576 8.250 -0.012 0.000 0.481 27 K N 4.731 125.141 120.400 0.018 0.000 2.113 27 K HA -0.331 4.069 4.320 0.133 0.000 0.208 27 K C 1.714 178.387 176.600 0.122 0.000 1.047 27 K CA 3.361 59.700 56.287 0.088 0.000 0.928 27 K CB -0.736 31.787 32.500 0.039 0.000 0.716 27 K HN 0.601 8.844 8.250 -0.011 0.000 0.446 28 T N 0.391 114.974 114.554 0.049 0.000 2.701 28 T HA -0.220 4.138 4.350 0.015 0.000 0.263 28 T C 2.012 176.710 174.700 -0.004 0.000 1.040 28 T CA 4.407 66.517 62.100 0.017 0.000 1.147 28 T CB -0.935 67.934 68.868 0.001 0.000 0.865 28 T HN -0.110 8.135 8.240 0.030 0.013 0.426 29 D N 1.982 122.383 120.400 0.001 0.000 2.144 29 D HA -0.197 4.414 4.640 -0.048 0.000 0.200 29 D C 1.959 178.223 176.300 -0.061 0.000 0.978 29 D CA 3.741 57.724 54.000 -0.029 0.000 0.833 29 D CB -0.481 40.308 40.800 -0.018 0.000 0.961 29 D HN -0.067 8.310 8.370 0.012 0.000 0.470 30 F N 0.774 120.619 119.950 -0.175 0.000 2.091 30 F HA -0.498 3.821 4.527 -0.347 0.000 0.299 30 F C 1.125 176.753 175.800 -0.287 0.000 1.103 30 F CA 3.258 61.097 58.000 -0.269 0.000 1.228 30 F CB 0.227 39.087 39.000 -0.234 0.000 0.984 30 F HN 0.570 8.835 8.300 0.132 0.115 0.477 31 D N -1.839 118.324 120.400 -0.395 0.000 2.144 31 D HA -0.322 3.857 4.640 -0.769 0.000 0.199 31 D C 2.108 178.208 176.300 -0.334 0.000 0.984 31 D CA 3.187 56.916 54.000 -0.452 0.000 0.834 31 D CB 0.022 40.724 40.800 -0.163 0.000 0.955 31 D HN -0.155 8.177 8.370 -0.063 0.000 0.465 32 K N -1.947 118.323 120.400 -0.218 0.000 2.167 32 K HA -0.056 4.203 4.320 -0.102 0.000 0.203 32 K C 2.427 178.957 176.600 -0.117 0.000 1.052 32 K CA 1.895 58.103 56.287 -0.132 0.000 0.956 32 K CB -0.003 32.442 32.500 -0.091 0.000 0.735 32 K HN -0.600 7.428 8.250 -0.183 0.112 0.451 33 V N -5.147 114.646 119.914 -0.202 0.000 3.235 33 V HA 0.097 4.234 4.120 0.029 0.000 0.259 33 V C 1.180 177.162 176.094 -0.186 0.000 1.133 33 V CA 1.427 63.638 62.300 -0.148 0.000 1.128 33 V CB -0.566 31.099 31.823 -0.264 0.000 0.757 33 V HN 0.186 8.032 8.190 -0.264 0.186 0.469 34 A N 1.906 124.443 122.820 -0.473 0.000 2.070 34 A HA -0.317 3.719 4.320 -0.474 0.000 0.220 34 A C 1.841 179.378 177.584 -0.078 0.000 1.159 34 A CA 2.885 54.626 52.037 -0.494 0.000 0.656 34 A CB -1.112 17.308 19.000 -0.967 0.000 0.800 34 A HN 0.146 7.810 8.150 -0.592 0.131 0.453 35 S N -3.664 112.012 115.700 -0.040 0.000 2.447 35 S HA -0.257 4.231 4.470 0.031 0.000 0.233 35 S C 0.209 174.868 174.600 0.098 0.000 1.006 35 S CA 2.207 60.433 58.200 0.042 0.000 0.957 35 S CB 0.139 63.375 63.200 0.061 0.000 0.773 35 S HN -0.235 7.978 8.310 -0.095 0.040 0.507 36 E N -1.550 118.755 120.200 0.175 0.000 2.736 36 E HA 0.213 4.616 4.350 0.088 0.000 0.208 36 E C -1.493 175.238 176.600 0.217 0.000 0.996 36 E CA -1.505 55.000 56.400 0.175 0.000 1.104 36 E CB 0.363 30.182 29.700 0.198 0.000 1.111 36 E HN -0.159 8.143 8.360 0.198 0.176 0.455 37 Y N -1.224 119.112 120.300 0.061 0.000 2.609 37 Y HA 0.431 5.123 4.550 0.101 -0.082 0.342 37 Y C -1.325 174.699 175.900 0.207 0.000 1.058 37 Y CA -0.566 57.618 58.100 0.141 0.000 1.055 37 Y CB 4.117 42.686 38.460 0.181 0.000 1.292 37 Y HN -0.633 7.667 8.280 0.293 0.157 0.476 38 T N 0.834 115.562 114.554 0.290 0.000 2.908 38 T HA 0.319 4.735 4.350 0.109 0.000 0.290 38 T C -1.343 173.339 174.700 -0.029 0.000 1.034 38 T CA -0.959 61.208 62.100 0.112 0.000 1.010 38 T CB 2.491 71.375 68.868 0.028 0.000 1.068 38 T HN 0.992 9.294 8.240 0.289 0.111 0.481 39 K N 5.432 125.735 120.400 -0.162 0.000 2.253 39 K HA 0.233 4.216 4.320 -0.563 0.000 0.277 39 K C 0.088 176.599 176.600 -0.147 0.000 1.053 39 K CA -1.036 55.057 56.287 -0.324 0.000 0.892 39 K CB 0.162 32.474 32.500 -0.313 0.000 1.102 39 K HN 0.366 8.567 8.250 -0.082 0.000 0.469 40 I N 1.209 121.708 120.570 -0.118 0.000 3.956 40 I HA 0.464 4.610 4.170 -0.040 0.000 0.333 40 I C -0.117 175.972 176.117 -0.046 0.000 1.302 40 I CA -0.565 60.704 61.300 -0.050 0.000 1.122 40 I CB 0.365 38.359 38.000 -0.011 0.000 1.013 40 I HN 0.612 8.731 8.210 -0.151 0.000 0.405 41 G N -0.008 108.747 108.800 -0.075 0.000 2.340 41 G HA2 -0.176 3.755 3.960 -0.049 0.000 0.527 41 G HA3 -0.176 3.768 3.960 -0.025 0.000 0.527 41 G C -2.634 172.246 174.900 -0.035 0.000 1.381 41 G CA -0.686 44.386 45.100 -0.046 0.000 1.001 41 G HN -0.551 7.610 8.290 -0.129 0.051 0.626 42 T N 1.573 116.119 114.554 -0.013 0.000 2.895 42 T HA 0.482 4.922 4.350 0.014 -0.081 0.283 42 T C -0.163 174.544 174.700 0.012 0.000 1.014 42 T CA -0.378 61.727 62.100 0.008 0.000 1.037 42 T CB 1.497 70.377 68.868 0.021 0.000 1.006 42 T HN 0.019 8.252 8.240 -0.011 0.000 0.468 43 I N 0.042 120.622 120.570 0.017 0.000 2.863 43 I HA 0.608 4.787 4.170 0.014 0.000 0.311 43 I C -1.760 174.368 176.117 0.018 0.000 1.026 43 I CA -2.199 59.110 61.300 0.016 0.000 1.077 43 I CB 2.811 40.820 38.000 0.014 0.000 1.262 43 I HN 0.814 9.036 8.210 0.020 0.000 0.461 44 S N -0.799 114.912 115.700 0.018 0.000 2.656 44 S HA 0.621 5.221 4.470 0.021 -0.118 0.273 44 S C -0.814 173.796 174.600 0.016 0.000 1.168 44 S CA -0.804 57.410 58.200 0.022 0.000 0.817 44 S CB 3.165 66.385 63.200 0.033 0.000 1.146 44 S HN -0.143 8.177 8.310 0.016 0.000 0.475 45 T N -2.085 112.479 114.554 0.016 0.000 2.841 45 T HA 0.450 4.798 4.350 -0.003 0.000 0.283 45 T C -0.816 173.885 174.700 0.003 0.000 1.000 45 T CA -0.722 61.375 62.100 -0.005 0.000 0.977 45 T CB 2.410 71.258 68.868 -0.033 0.000 0.979 45 T HN 0.404 8.660 8.240 0.026 0.000 0.446 46 T N 4.619 119.173 114.554 0.000 0.000 2.893 46 T HA 0.136 4.559 4.350 0.123 0.000 0.291 46 T C 0.287 174.971 174.700 -0.026 0.000 1.028 46 T CA -1.429 60.699 62.100 0.047 0.000 0.995 46 T CB 1.659 70.581 68.868 0.090 0.000 1.051 46 T HN 0.111 8.347 8.240 -0.007 0.000 0.470 47 G N 8.088 116.876 108.800 -0.020 0.000 3.298 47 G HA2 -0.283 3.722 3.960 0.074 0.000 0.260 47 G HA3 -0.283 3.666 3.960 -0.019 0.000 0.260 47 G C -2.348 172.452 174.900 -0.168 0.000 1.681 47 G CA 0.113 45.196 45.100 -0.028 0.000 1.094 47 G HN 0.005 8.360 8.290 0.108 0.000 0.575 48 E N 0.030 120.152 120.200 -0.131 0.000 2.397 48 E HA 0.302 4.649 4.350 -0.198 -0.115 0.293 48 E C -1.682 174.866 176.600 -0.087 0.000 0.930 48 E CA -0.882 55.441 56.400 -0.128 0.000 0.793 48 E CB 2.265 31.923 29.700 -0.070 0.000 1.259 48 E HN -0.233 8.075 8.360 -0.087 0.000 0.406 49 M N 1.086 120.633 119.600 -0.089 0.000 2.664 49 M HA 0.428 4.881 4.480 -0.046 0.000 0.279 49 M C -1.937 174.335 176.300 -0.047 0.000 1.275 49 M CA -2.101 53.164 55.300 -0.059 0.000 0.829 49 M CB 5.360 37.924 32.600 -0.059 0.000 1.727 49 M HN 0.103 8.328 8.290 -0.108 0.000 0.459 50 S N 0.505 116.185 115.700 -0.034 0.000 2.562 50 S HA 0.455 4.908 4.470 -0.027 0.000 0.275 50 S C -0.368 174.216 174.600 -0.027 0.000 1.281 50 S CA -3.373 54.811 58.200 -0.027 0.000 1.045 50 S CB 1.187 64.375 63.200 -0.020 0.000 0.962 50 S HN 0.560 8.851 8.310 -0.030 0.000 0.503 51 P HA -0.124 4.281 4.420 -0.026 0.000 0.213 51 P C 0.702 177.991 177.300 -0.019 0.000 1.170 51 P CA 2.654 65.740 63.100 -0.022 0.000 0.898 51 P CB 0.255 31.944 31.700 -0.018 0.000 0.787 52 L N -6.605 114.608 121.223 -0.016 0.000 2.156 52 L HA -0.149 4.183 4.340 -0.014 0.000 0.208 52 L C 1.505 178.367 176.870 -0.013 0.000 1.095 52 L CA 3.309 58.140 54.840 -0.014 0.000 0.770 52 L CB -1.149 40.903 42.059 -0.012 0.000 0.914 52 L HN -0.036 8.185 8.230 -0.015 0.000 0.439 53 D N -0.588 119.803 120.400 -0.014 0.000 2.144 53 D HA -0.320 4.314 4.640 -0.011 0.000 0.200 53 D C 1.587 177.879 176.300 -0.015 0.000 0.978 53 D CA 3.347 57.338 54.000 -0.013 0.000 0.833 53 D CB -0.012 40.780 40.800 -0.014 0.000 0.961 53 D HN -0.253 8.088 8.370 -0.016 0.020 0.470 54 A N -0.289 122.520 122.820 -0.019 0.000 1.930 54 A HA -0.316 3.992 4.320 -0.019 0.000 0.217 54 A C 2.091 179.666 177.584 -0.016 0.000 1.175 54 A CA 3.010 55.035 52.037 -0.020 0.000 0.627 54 A CB -0.422 18.560 19.000 -0.029 0.000 0.815 54 A HN 0.299 8.332 8.150 -0.021 0.105 0.443 55 R N -1.457 119.034 120.500 -0.016 0.000 2.082 55 R HA -0.477 3.854 4.340 -0.015 0.000 0.234 55 R C 2.549 178.843 176.300 -0.010 0.000 1.136 55 R CA 4.219 60.311 56.100 -0.014 0.000 0.935 55 R CB -0.159 30.132 30.300 -0.015 0.000 0.842 55 R HN -0.080 8.104 8.270 -0.017 0.076 0.430 56 E N -1.665 118.530 120.200 -0.009 0.000 2.110 56 E HA -0.360 3.987 4.350 -0.004 0.000 0.193 56 E C 2.398 178.996 176.600 -0.003 0.000 0.988 56 E CA 2.927 59.324 56.400 -0.005 0.000 0.804 56 E CB -0.422 29.276 29.700 -0.005 0.000 0.745 56 E HN -0.071 8.283 8.360 -0.010 0.000 0.458 57 D N 0.211 120.609 120.400 -0.005 0.000 2.117 57 D HA -0.254 4.386 4.640 -0.001 0.000 0.198 57 D C 2.237 178.537 176.300 -0.000 0.000 0.982 57 D CA 3.430 57.428 54.000 -0.003 0.000 0.828 57 D CB 0.042 40.839 40.800 -0.006 0.000 0.967 57 D HN -0.352 8.002 8.370 -0.008 0.011 0.464 58 L N -0.980 120.241 121.223 -0.002 0.000 2.027 58 L HA -0.415 3.927 4.340 0.003 0.000 0.206 58 L C 2.143 179.016 176.870 0.004 0.000 1.074 58 L CA 3.423 58.264 54.840 0.001 0.000 0.745 58 L CB -0.015 42.042 42.059 -0.004 0.000 0.898 58 L HN -0.007 8.038 8.230 -0.006 0.181 0.433 59 I N -1.374 119.197 120.570 0.002 0.000 2.179 59 I HA -0.640 3.534 4.170 0.007 0.000 0.242 59 I C 1.760 177.884 176.117 0.013 0.000 1.088 59 I CA 4.508 65.812 61.300 0.006 0.000 1.357 59 I CB -0.306 37.695 38.000 0.002 0.000 1.051 59 I HN 0.597 8.697 8.210 -0.002 0.109 0.409 60 K N -1.434 118.972 120.400 0.010 0.000 2.097 60 K HA -0.318 4.012 4.320 0.016 0.000 0.205 60 K C 2.167 178.776 176.600 0.015 0.000 1.050 60 K CA 3.185 59.480 56.287 0.013 0.000 0.938 60 K CB -0.615 31.890 32.500 0.009 0.000 0.718 60 K HN -0.138 8.116 8.250 0.006 0.000 0.442 61 K N 0.164 120.572 120.400 0.013 0.000 2.057 61 K HA -0.311 4.017 4.320 0.013 0.000 0.207 61 K C 2.344 178.955 176.600 0.020 0.000 1.049 61 K CA 2.963 59.258 56.287 0.014 0.000 0.931 61 K CB -0.088 32.418 32.500 0.011 0.000 0.714 61 K HN -0.411 7.845 8.250 0.010 0.000 0.440 62 A N -1.684 121.150 122.820 0.023 0.000 1.877 62 A HA -0.276 4.062 4.320 0.031 0.000 0.216 62 A C 1.701 179.310 177.584 0.042 0.000 1.186 62 A CA 3.019 55.075 52.037 0.033 0.000 0.620 62 A CB -0.722 18.300 19.000 0.035 0.000 0.822 62 A HN 0.050 8.211 8.150 0.019 0.000 0.443 63 D N -1.934 118.490 120.400 0.040 0.000 2.144 63 D HA -0.255 4.421 4.640 0.061 0.000 0.199 63 D C 2.999 179.322 176.300 0.039 0.000 0.984 63 D CA 3.023 57.051 54.000 0.046 0.000 0.834 63 D CB 0.278 41.102 40.800 0.040 0.000 0.955 63 D HN -0.455 7.935 8.370 0.033 0.000 0.465 64 E N -0.247 119.970 120.200 0.028 0.000 2.110 64 E HA -0.243 4.119 4.350 0.020 0.000 0.193 64 E C 1.647 178.262 176.600 0.024 0.000 0.988 64 E CA 2.311 58.725 56.400 0.022 0.000 0.804 64 E CB 0.085 29.795 29.700 0.017 0.000 0.745 64 E HN 0.094 8.269 8.360 0.026 0.200 0.458 65 K N -3.592 116.824 120.400 0.028 0.000 2.487 65 K HA 0.001 4.334 4.320 0.023 0.000 0.192 65 K C -0.597 176.024 176.600 0.036 0.000 1.027 65 K CA -0.193 56.111 56.287 0.028 0.000 1.054 65 K CB 0.244 32.758 32.500 0.024 0.000 0.824 65 K HN -0.580 7.575 8.250 0.029 0.112 0.510 66 G N -1.145 107.682 108.800 0.046 0.000 2.643 66 G HA2 -0.343 3.705 3.960 0.065 0.000 0.280 66 G HA3 -0.343 3.648 3.960 0.053 0.000 0.280 66 G C -1.362 173.587 174.900 0.081 0.000 1.120 66 G CA -0.142 44.994 45.100 0.060 0.000 1.165 66 G HN -0.556 7.541 8.290 0.043 0.219 0.540 67 A N -0.931 121.947 122.820 0.096 0.000 2.330 67 A HA 0.112 4.513 4.320 0.135 0.000 0.329 67 A C -1.806 175.875 177.584 0.162 0.000 1.135 67 A CA -1.807 50.308 52.037 0.130 0.000 0.817 67 A CB 2.443 21.516 19.000 0.121 0.000 1.269 67 A HN -0.753 7.449 8.150 0.086 0.000 0.469 68 D N -1.264 119.269 120.400 0.222 0.000 2.525 68 D HA 0.270 5.159 4.640 0.195 -0.132 0.248 68 D C -0.090 176.353 176.300 0.238 0.000 1.000 68 D CA 2.224 56.372 54.000 0.246 0.000 0.923 68 D CB 3.119 44.101 40.800 0.304 0.000 1.101 68 D HN 0.272 8.801 8.370 0.266 0.000 0.493 69 V N -1.446 118.633 119.914 0.274 0.000 2.656 69 V HA 0.656 5.016 4.120 0.098 -0.182 0.307 69 V C -1.959 174.223 176.094 0.146 0.000 1.051 69 V CA -2.272 60.124 62.300 0.160 0.000 0.893 69 V CB 3.268 35.137 31.823 0.077 0.000 0.999 69 V HN 0.019 8.426 8.190 0.362 0.000 0.426 70 V N 3.307 123.241 119.914 0.034 0.000 2.735 70 V HA 0.485 4.633 4.120 0.047 0.000 0.310 70 V C -2.094 173.911 176.094 -0.149 0.000 1.061 70 V CA -2.259 60.035 62.300 -0.009 0.000 0.913 70 V CB 2.636 34.463 31.823 0.007 0.000 1.005 70 V HN 0.840 8.927 8.190 0.003 0.106 0.428 71 V N 3.818 123.614 119.914 -0.196 0.000 2.577 71 V HA 0.299 4.247 4.120 -0.286 0.000 0.303 71 V C -1.127 174.872 176.094 -0.159 0.000 1.042 71 V CA -1.444 60.675 62.300 -0.302 0.000 0.872 71 V CB 3.888 35.323 31.823 -0.646 0.000 0.998 71 V HN 0.008 8.135 8.190 -0.106 0.000 0.423 72 L N 6.674 127.823 121.223 -0.124 0.000 2.404 72 L HA 0.071 4.379 4.340 -0.053 0.000 0.277 72 L C 0.233 177.063 176.870 -0.066 0.000 1.184 72 L CA 0.012 54.809 54.840 -0.072 0.000 1.013 72 L CB -1.814 40.212 42.059 -0.055 0.000 1.318 72 L HN 0.502 8.649 8.230 -0.137 0.000 0.435 73 T N 4.686 119.211 114.554 -0.049 0.000 2.857 73 T HA -0.175 4.151 4.350 -0.040 0.000 0.266 73 T C 0.074 174.768 174.700 -0.010 0.000 1.048 73 T CA 2.784 64.868 62.100 -0.027 0.000 1.139 73 T CB 0.548 69.417 68.868 0.002 0.000 0.874 73 T HN 0.119 8.334 8.240 -0.043 0.000 0.455 74 S N -2.411 113.286 115.700 -0.005 0.000 2.752 74 S HA 0.184 4.654 4.470 -0.001 0.000 0.284 74 S C -1.038 173.562 174.600 -0.000 0.000 1.189 74 S CA -0.939 57.262 58.200 0.003 0.000 0.835 74 S CB 2.434 65.644 63.200 0.016 0.000 1.192 74 S HN -0.116 8.190 8.310 -0.007 0.000 0.506 75 G N -0.782 108.021 108.800 0.004 0.000 2.176 75 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.232 75 G HA3 -0.317 3.638 3.960 -0.007 0.000 0.232 75 G C -0.854 174.038 174.900 -0.012 0.000 0.986 75 G CA 0.591 45.688 45.100 -0.005 0.000 0.643 75 G HN 0.417 8.713 8.290 0.010 0.000 0.522 76 Q N -1.901 117.893 119.800 -0.010 0.000 2.217 76 Q HA 0.048 4.379 4.340 -0.015 0.000 0.226 76 Q C -0.251 175.744 176.000 -0.009 0.000 0.875 76 Q CA 0.129 55.925 55.803 -0.012 0.000 0.974 76 Q CB -0.542 28.188 28.738 -0.014 0.000 1.079 76 Q HN 0.032 8.243 8.270 -0.006 0.056 0.463 77 T N -0.102 114.448 114.554 -0.007 0.000 2.697 77 T HA -0.130 4.219 4.350 -0.001 0.000 0.244 77 T C -0.281 174.414 174.700 -0.009 0.000 1.090 77 T CA 1.763 63.861 62.100 -0.004 0.000 1.255 77 T CB 0.415 69.284 68.868 0.003 0.000 0.931 77 T HN -0.631 7.500 8.240 -0.008 0.104 0.406 78 E N -3.462 116.729 120.200 -0.015 0.000 2.801 78 E HA -0.034 4.306 4.350 -0.017 0.000 0.284 78 E C -1.408 175.175 176.600 -0.027 0.000 1.103 78 E CA 0.870 57.259 56.400 -0.017 0.000 2.056 78 E CB -0.521 29.172 29.700 -0.011 0.000 2.195 78 E HN -0.377 7.972 8.360 -0.019 0.000 1.108 79 N N -0.795 117.888 118.700 -0.028 0.000 2.508 79 N HA -0.053 4.941 4.740 -0.043 -0.279 0.186 79 N C 1.262 176.734 175.510 -0.064 0.000 1.034 79 N CA 0.926 53.953 53.050 -0.039 0.000 0.885 79 N CB 0.840 39.312 38.487 -0.026 0.000 1.135 79 N HN -0.040 8.328 8.380 -0.019 0.000 0.435 80 K N -0.543 119.829 120.400 -0.046 0.000 3.225 80 K HA -0.037 4.228 4.320 -0.092 0.000 0.282 80 K C -1.008 175.536 176.600 -0.093 0.000 1.060 80 K CA -0.610 55.644 56.287 -0.054 0.000 1.186 80 K CB -2.448 30.065 32.500 0.022 0.000 1.214 80 K HN 0.060 8.296 8.250 -0.023 0.000 0.428 81 I N -4.112 116.364 120.570 -0.157 0.000 2.337 81 I HA 0.092 4.237 4.170 -0.041 0.000 0.291 81 I C -0.970 174.986 176.117 -0.268 0.000 1.046 81 I CA -0.480 60.743 61.300 -0.128 0.000 1.324 81 I CB 0.115 38.067 38.000 -0.079 0.000 1.409 81 I HN -0.238 7.766 8.210 -0.152 0.115 0.494 82 H N 7.931 127.001 119.070 0.001 0.000 2.412 82 H HA 0.566 5.350 4.556 0.001 -0.227 0.239 82 H C 0.197 175.526 175.328 0.002 0.000 1.388 82 H CA -1.409 54.640 56.048 0.001 0.000 1.148 82 H CB -0.628 29.136 29.762 0.002 0.000 1.637 82 H HN 0.430 8.773 8.280 0.105 0.000 0.542 83 G N 0.067 108.903 108.800 0.060 0.000 2.511 83 G HA2 0.334 4.325 3.960 0.052 0.000 0.316 83 G HA3 0.334 4.395 3.960 0.020 -0.090 0.316 83 G C -2.313 172.608 174.900 0.035 0.000 1.210 83 G CA -0.921 44.204 45.100 0.041 0.000 0.969 83 G HN -0.149 8.111 8.290 0.013 0.037 0.492 84 T N -4.931 109.638 114.554 0.025 0.000 2.916 84 T HA 0.658 5.182 4.350 0.023 -0.160 0.298 84 T C -1.961 172.747 174.700 0.013 0.000 1.031 84 T CA -1.578 60.536 62.100 0.023 0.000 0.993 84 T CB 3.110 71.996 68.868 0.030 0.000 1.045 84 T HN -0.130 8.037 8.240 0.022 0.086 0.454 85 A N 2.115 124.942 122.820 0.011 0.000 2.343 85 A HA 0.543 5.020 4.320 -0.010 -0.164 0.316 85 A C -2.712 174.884 177.584 0.020 0.000 1.104 85 A CA -1.804 50.234 52.037 0.001 0.000 0.768 85 A CB 3.533 22.529 19.000 -0.008 0.000 1.213 85 A HN 1.045 9.080 8.150 0.015 0.124 0.456 86 D N 3.042 123.460 120.400 0.029 0.000 2.303 86 D HA 0.419 5.105 4.640 0.076 0.000 0.236 86 D C -0.940 175.457 176.300 0.161 0.000 1.068 86 D CA -1.003 53.057 54.000 0.101 0.000 0.830 86 D CB 2.443 43.350 40.800 0.179 0.000 1.109 86 D HN -0.078 8.287 8.370 -0.008 0.000 0.496 87 I N -0.225 120.436 120.570 0.152 0.000 2.693 87 I HA 0.694 5.123 4.170 0.258 -0.104 0.303 87 I C -2.445 173.815 176.117 0.238 0.000 1.025 87 I CA -1.841 59.585 61.300 0.210 0.000 1.086 87 I CB 3.109 41.173 38.000 0.106 0.000 1.268 87 I HN -0.599 7.655 8.210 0.072 0.000 0.440 88 Y N 0.280 120.707 120.300 0.212 0.000 2.512 88 Y HA 0.747 5.579 4.550 0.226 -0.147 0.348 88 Y C -1.394 174.698 175.900 0.321 0.000 0.990 88 Y CA -1.389 56.883 58.100 0.286 0.000 1.033 88 Y CB 4.794 43.474 38.460 0.365 0.000 1.259 88 Y HN 0.998 9.444 8.280 0.458 0.109 0.461 89 K N 0.815 121.440 120.400 0.375 0.000 2.207 89 K HA 0.485 5.015 4.320 0.218 -0.079 0.255 89 K C -1.374 175.190 176.600 -0.060 0.000 0.941 89 K CA -2.915 53.484 56.287 0.187 0.000 0.825 89 K CB 3.192 35.737 32.500 0.075 0.000 1.119 89 K HN 0.987 9.300 8.250 0.296 0.116 0.430 90 K N 6.888 127.074 120.400 -0.356 0.000 2.401 90 K HA -0.131 2.933 4.320 -2.092 0.000 0.278 90 K C 0.247 176.560 176.600 -0.477 0.000 1.018 90 K CA 1.085 56.820 56.287 -0.921 0.000 0.981 90 K CB 0.600 32.684 32.500 -0.693 0.000 0.933 90 K HN -0.162 8.253 8.250 -0.141 -0.250 0.477 91 K N 4.465 124.591 120.400 -0.456 0.000 2.155 91 K HA 0.015 4.248 4.320 -0.146 0.000 0.237 91 K C 0.564 177.075 176.600 -0.149 0.000 1.040 91 K CA -0.094 56.072 56.287 -0.202 0.000 0.912 91 K CB 0.758 33.184 32.500 -0.123 0.000 1.137 91 K HN -0.427 7.422 8.250 -0.668 0.000 0.498 92 L N -1.472 119.701 121.223 -0.082 0.000 2.567 92 L HA -0.022 4.287 4.340 -0.052 0.000 0.225 92 L C -0.464 176.376 176.870 -0.050 0.000 1.119 92 L CA 1.356 56.163 54.840 -0.054 0.000 0.871 92 L CB 0.128 42.165 42.059 -0.037 0.000 1.036 92 L HN 0.334 8.522 8.230 -0.070 0.000 0.459 93 E N -2.736 117.429 120.200 -0.058 0.000 2.320 93 E HA 0.193 4.454 4.350 -0.149 0.000 0.264 93 E C -1.723 174.867 176.600 -0.017 0.000 0.923 93 E CA -0.509 55.835 56.400 -0.093 0.000 0.796 93 E CB 3.038 32.675 29.700 -0.104 0.000 1.262 93 E HN -0.506 7.761 8.360 -0.061 0.057 0.428 94 H N -4.234 114.812 119.070 -0.040 0.000 2.932 94 H HA 0.321 5.124 4.556 -0.021 -0.259 0.307 94 H C -1.108 174.226 175.328 0.011 0.000 1.391 94 H CA -1.183 54.866 56.048 0.001 0.000 1.130 94 H CB 1.618 31.411 29.762 0.052 0.000 1.836 94 H HN -0.008 8.047 8.280 -0.374 0.000 0.522 95 H N 2.235 121.473 119.070 0.280 0.000 3.145 95 H HA -0.153 4.463 4.556 0.099 0.000 0.288 95 H C 0.351 175.896 175.328 0.362 0.000 0.969 95 H CA 2.288 58.484 56.048 0.246 0.000 1.444 95 H CB -0.960 28.967 29.762 0.276 0.000 1.500 95 H HN 0.039 9.023 8.280 0.498 -0.404 0.552 96 H N 1.053 120.218 119.070 0.157 0.000 1.452 96 H HA -0.404 4.207 4.556 0.091 0.000 0.090 96 H C -0.923 174.503 175.328 0.163 0.000 2.582 96 H CA 1.400 57.519 56.048 0.119 0.000 1.901 96 H CB -0.020 29.792 29.762 0.083 0.000 2.257 96 H HN 0.378 8.588 8.280 -0.117 0.000 0.961 97 H N -2.399 116.863 119.070 0.321 0.000 2.569 97 H HA 0.315 5.115 4.556 0.405 0.000 0.247 97 H C -1.569 173.977 175.328 0.364 0.000 1.346 97 H CA -0.606 55.620 56.048 0.297 0.000 1.502 97 H CB 0.070 29.919 29.762 0.145 0.000 1.512 97 H HN 0.068 8.360 8.280 0.019 0.000 0.502 98 H N 2.839 122.066 119.070 0.260 0.000 3.068 98 H HA 0.098 4.742 4.556 0.147 0.000 0.342 98 H C -1.828 173.613 175.328 0.188 0.000 1.284 98 H CA -0.351 55.785 56.048 0.146 0.000 1.181 98 H CB 1.829 31.602 29.762 0.019 0.000 1.898 98 H HN 0.223 8.815 8.280 0.521 0.000 0.540 99 H N 0.000 118.702 119.070 -0.614 0.000 2.539 99 H HA 0.000 4.421 4.556 -0.225 0.000 0.296 99 H CA 0.000 55.815 56.048 -0.389 0.000 1.023 99 H CB 0.000 29.637 29.762 -0.208 0.000 1.292 99 H HN 0.000 7.760 8.280 -0.866 0.000 0.496