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 1r57_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNLEIKQGE NKFYIGDDEN NALAEITYRF VDNNEINIDH TGVSDELGGQ DATA SEQUENCE GVGKKLLKAV VEHARENNLK IIASCSFAKH MLEKEDSYQD VYLGLEHHHH DATA SEQUENCE HH 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 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 S N 0.201 115.904 115.700 0.004 0.000 3.484 2 S HA -0.258 4.213 4.470 0.002 0.000 0.384 2 S C -1.380 173.222 174.600 0.003 0.000 0.932 2 S CA 0.694 58.896 58.200 0.002 0.000 1.293 2 S CB -0.986 62.215 63.200 0.001 0.000 0.919 2 S HN 0.233 8.546 8.310 0.004 0.000 0.540 3 N N 0.807 119.510 118.700 0.005 0.000 2.791 3 N HA 0.143 4.886 4.740 0.004 0.000 0.265 3 N C -1.339 174.175 175.510 0.006 0.000 1.580 3 N CA -0.089 52.965 53.050 0.007 0.000 0.809 3 N CB 0.551 39.045 38.487 0.013 0.000 1.178 3 N HN -0.155 8.228 8.380 0.005 0.000 0.499 4 L N 0.737 121.959 121.223 -0.000 0.000 3.410 4 L HA 0.171 4.514 4.340 0.004 0.000 0.309 4 L C -1.111 175.752 176.870 -0.012 0.000 1.254 4 L CA -0.276 54.563 54.840 -0.002 0.000 1.048 4 L CB 0.969 43.027 42.059 -0.002 0.000 1.442 4 L HN -0.141 8.087 8.230 -0.004 0.000 0.615 5 E N -0.566 119.624 120.200 -0.018 0.000 2.392 5 E HA -0.008 4.320 4.350 -0.036 0.000 0.256 5 E C -0.861 175.710 176.600 -0.049 0.000 1.145 5 E CA -0.733 55.647 56.400 -0.033 0.000 0.929 5 E CB 0.895 30.576 29.700 -0.032 0.000 0.998 5 E HN -0.331 7.959 8.360 -0.012 0.063 0.442 6 I N 0.381 120.909 120.570 -0.070 0.000 2.321 6 I HA -0.066 4.056 4.170 -0.079 0.000 0.291 6 I C -0.439 175.605 176.117 -0.121 0.000 0.998 6 I CA -0.923 60.323 61.300 -0.090 0.000 1.227 6 I CB 0.565 38.497 38.000 -0.113 0.000 1.368 6 I HN 0.079 8.246 8.210 -0.070 0.000 0.466 7 K N 7.923 128.164 120.400 -0.264 0.000 2.349 7 K HA 0.104 4.291 4.320 -0.221 0.000 0.288 7 K C -0.831 175.604 176.600 -0.275 0.000 1.058 7 K CA -1.285 54.754 56.287 -0.413 0.000 0.953 7 K CB 0.404 32.346 32.500 -0.930 0.000 0.997 7 K HN 0.390 8.455 8.250 -0.309 0.000 0.477 8 Q N 6.080 125.861 119.800 -0.032 0.000 2.314 8 Q HA 0.011 4.585 4.340 0.390 0.000 0.257 8 Q C -0.406 175.621 176.000 0.046 0.000 0.975 8 Q CA 0.059 55.958 55.803 0.159 0.000 0.933 8 Q CB 1.209 30.083 28.738 0.227 0.000 1.195 8 Q HN 0.562 8.807 8.270 -0.041 0.000 0.426 9 G N 5.258 114.069 108.800 0.017 0.000 3.175 9 G HA2 0.374 4.386 3.960 0.087 0.000 0.255 9 G HA3 0.374 4.457 3.960 0.205 0.000 0.255 9 G C -2.071 172.787 174.900 -0.069 0.000 1.352 9 G CA -1.016 44.123 45.100 0.066 0.000 1.037 9 G HN 0.467 8.723 8.290 -0.056 0.000 0.556 10 E N 0.505 120.675 120.200 -0.050 0.000 2.037 10 E HA -0.321 3.972 4.350 -0.094 0.000 0.253 10 E C -0.515 175.955 176.600 -0.217 0.000 1.265 10 E CA 0.884 57.221 56.400 -0.104 0.000 0.972 10 E CB -0.928 28.733 29.700 -0.065 0.000 1.054 10 E HN 0.207 8.570 8.360 0.005 0.000 0.432 11 N N -0.857 117.635 118.700 -0.347 0.000 2.714 11 N HA -0.378 3.868 4.740 -0.823 0.000 0.250 11 N C -1.970 173.126 175.510 -0.691 0.000 1.117 11 N CA 1.558 54.210 53.050 -0.663 0.000 0.719 11 N CB -0.824 37.311 38.487 -0.588 0.000 1.081 11 N HN 0.050 8.263 8.380 -0.279 0.000 0.557 12 K N -5.523 114.554 120.400 -0.538 0.000 2.498 12 K HA 0.739 5.051 4.320 -0.264 -0.150 0.254 12 K C -2.111 174.269 176.600 -0.367 0.000 0.933 12 K CA -1.313 54.781 56.287 -0.323 0.000 0.806 12 K CB 3.702 36.163 32.500 -0.066 0.000 1.301 12 K HN -0.865 6.944 8.250 -0.501 0.141 0.432 13 F N 0.902 120.952 119.950 0.167 0.000 2.477 13 F HA 0.909 5.638 4.527 0.017 -0.192 0.335 13 F C -0.986 174.903 175.800 0.149 0.000 1.130 13 F CA -2.306 55.749 58.000 0.091 0.000 0.948 13 F CB 2.765 41.792 39.000 0.045 0.000 1.154 13 F HN 0.436 8.791 8.300 0.092 0.000 0.439 14 Y N -1.405 119.014 120.300 0.199 0.000 2.477 14 Y HA 0.792 5.572 4.550 0.111 -0.163 0.347 14 Y C -2.157 173.799 175.900 0.094 0.000 0.981 14 Y CA -3.088 55.082 58.100 0.115 0.000 1.033 14 Y CB 2.949 41.453 38.460 0.073 0.000 1.245 14 Y HN 0.566 8.758 8.280 -0.146 0.000 0.455 15 I N 2.379 123.060 120.570 0.185 0.000 2.355 15 I HA 0.402 4.592 4.170 0.032 0.000 0.288 15 I C -0.602 175.605 176.117 0.150 0.000 0.999 15 I CA -0.604 60.757 61.300 0.101 0.000 1.163 15 I CB 1.178 39.214 38.000 0.061 0.000 1.316 15 I HN 0.718 8.948 8.210 0.216 0.109 0.454 16 G N 4.618 113.505 108.800 0.145 0.000 2.317 16 G HA2 0.025 4.040 3.960 0.092 0.000 0.293 16 G HA3 0.025 4.286 3.960 0.163 -0.203 0.293 16 G C -1.340 173.638 174.900 0.130 0.000 1.287 16 G CA -0.045 45.138 45.100 0.137 0.000 0.850 16 G HN -0.088 8.265 8.290 0.105 0.000 0.515 17 D N -0.544 119.918 120.400 0.103 0.000 2.103 17 D HA -0.045 4.639 4.640 0.073 0.000 0.199 17 D C -0.402 175.969 176.300 0.118 0.000 0.978 17 D CA 2.419 56.470 54.000 0.086 0.000 0.829 17 D CB 0.785 41.618 40.800 0.056 0.000 0.981 17 D HN -0.033 8.390 8.370 0.088 0.000 0.464 18 D N -4.816 115.659 120.400 0.124 0.000 3.057 18 D HA -0.007 4.749 4.640 0.194 0.000 0.328 18 D C -1.654 174.668 176.300 0.035 0.000 1.317 18 D CA -1.122 52.950 54.000 0.119 0.000 0.973 18 D CB 1.014 41.848 40.800 0.057 0.000 1.424 18 D HN -0.726 7.705 8.370 0.101 0.000 0.569 19 E N -3.034 117.125 120.200 -0.069 0.000 2.106 19 E HA -0.263 3.790 4.350 -0.496 0.000 0.192 19 E C 1.954 178.466 176.600 -0.147 0.000 0.984 19 E CA 2.457 58.719 56.400 -0.231 0.000 0.806 19 E CB 0.071 29.664 29.700 -0.178 0.000 0.750 19 E HN 0.277 8.625 8.360 -0.019 0.000 0.458 20 N N -2.184 116.475 118.700 -0.068 0.000 2.290 20 N HA -0.098 4.610 4.740 -0.054 0.000 0.179 20 N C 0.324 175.820 175.510 -0.022 0.000 1.016 20 N CA 1.885 54.909 53.050 -0.043 0.000 0.871 20 N CB 0.436 38.908 38.487 -0.025 0.000 0.987 20 N HN 0.031 8.805 8.380 -0.045 -0.421 0.431 21 N N -0.360 118.339 118.700 -0.001 0.000 2.410 21 N HA 0.040 4.789 4.740 0.015 0.000 0.231 21 N C -1.837 173.700 175.510 0.045 0.000 1.172 21 N CA -0.576 52.487 53.050 0.023 0.000 0.849 21 N CB -0.297 38.212 38.487 0.036 0.000 1.116 21 N HN -0.519 8.273 8.380 0.002 -0.411 0.485 22 A N -0.879 121.952 122.820 0.019 0.000 2.666 22 A HA 0.043 4.453 4.320 0.150 0.000 0.301 22 A C -0.424 177.191 177.584 0.052 0.000 1.470 22 A CA -0.183 51.887 52.037 0.054 0.000 1.159 22 A CB -1.215 17.749 19.000 -0.061 0.000 1.116 22 A HN -0.696 7.321 8.150 -0.023 0.119 0.548 23 L N 2.746 124.010 121.223 0.069 0.000 2.156 23 L HA -0.083 4.272 4.340 0.026 0.000 0.208 23 L C -0.186 176.710 176.870 0.044 0.000 1.095 23 L CA 1.532 56.399 54.840 0.044 0.000 0.770 23 L CB 0.582 42.667 42.059 0.043 0.000 0.914 23 L HN -0.428 7.857 8.230 0.091 0.000 0.439 24 A N -5.736 117.129 122.820 0.075 0.000 2.476 24 A HA 0.667 5.186 4.320 0.043 -0.173 0.280 24 A C -2.604 175.053 177.584 0.122 0.000 1.081 24 A CA -0.977 51.105 52.037 0.075 0.000 0.753 24 A CB 2.468 21.511 19.000 0.072 0.000 1.248 24 A HN -0.524 7.672 8.150 0.105 0.017 0.424 25 E N 3.461 123.721 120.200 0.100 0.000 2.393 25 E HA 1.078 5.730 4.350 0.217 -0.172 0.273 25 E C -2.112 174.543 176.600 0.092 0.000 0.918 25 E CA -2.210 54.282 56.400 0.153 0.000 0.773 25 E CB 3.933 33.737 29.700 0.172 0.000 1.275 25 E HN 0.217 8.474 8.360 0.042 0.128 0.451 26 I N 0.525 121.181 120.570 0.143 0.000 2.686 26 I HA 0.663 5.015 4.170 0.049 -0.154 0.295 26 I C -2.372 173.828 176.117 0.138 0.000 1.114 26 I CA -1.875 59.496 61.300 0.118 0.000 1.038 26 I CB 3.979 42.062 38.000 0.138 0.000 1.238 26 I HN 0.701 9.036 8.210 0.209 0.000 0.420 27 T N 4.981 119.604 114.554 0.114 0.000 2.887 27 T HA 0.779 5.275 4.350 0.017 -0.136 0.288 27 T C -1.245 173.533 174.700 0.131 0.000 1.021 27 T CA -2.469 59.674 62.100 0.072 0.000 1.000 27 T CB 2.653 71.544 68.868 0.039 0.000 1.034 27 T HN 0.357 8.655 8.240 0.097 0.000 0.467 28 Y N -1.421 118.811 120.300 -0.113 0.000 2.470 28 Y HA 1.018 5.769 4.550 -0.103 -0.263 0.341 28 Y C -2.283 173.498 175.900 -0.198 0.000 1.021 28 Y CA -2.154 55.857 58.100 -0.149 0.000 1.025 28 Y CB 3.473 41.822 38.460 -0.184 0.000 1.266 28 Y HN 0.126 8.220 8.280 -0.310 0.000 0.448 29 R N 0.564 120.962 120.500 -0.170 0.000 2.807 29 R HA 0.452 4.611 4.340 -0.303 0.000 0.276 29 R C -1.578 174.621 176.300 -0.168 0.000 0.979 29 R CA -2.201 53.783 56.100 -0.194 0.000 0.928 29 R CB 3.929 34.189 30.300 -0.067 0.000 1.191 29 R HN -0.176 8.219 8.270 -0.051 -0.156 0.471 30 F N 0.753 120.712 119.950 0.014 0.000 2.439 30 F HA 0.171 4.885 4.527 0.074 -0.143 0.356 30 F C 1.056 176.871 175.800 0.026 0.000 1.161 30 F CA 0.646 58.671 58.000 0.042 0.000 1.151 30 F CB -0.888 38.134 39.000 0.037 0.000 1.222 30 F HN 0.268 8.735 8.300 0.278 0.000 0.558 31 V N 1.752 121.749 119.914 0.139 0.000 2.453 31 V HA -0.237 3.931 4.120 0.081 0.000 0.247 31 V C -0.568 175.583 176.094 0.095 0.000 1.048 31 V CA 2.179 64.534 62.300 0.092 0.000 1.049 31 V CB 0.460 32.316 31.823 0.055 0.000 0.672 31 V HN 0.133 8.382 8.190 0.099 0.000 0.457 32 D N -2.325 118.143 120.400 0.114 0.000 3.106 32 D HA 0.090 4.772 4.640 0.070 0.000 0.216 32 D C 0.518 176.881 176.300 0.106 0.000 1.540 32 D CA 0.650 54.704 54.000 0.089 0.000 1.389 32 D CB 2.048 42.888 40.800 0.065 0.000 1.080 32 D HN -0.619 7.835 8.370 0.140 0.000 0.270 33 N N -2.265 116.511 118.700 0.127 0.000 3.342 33 N HA 0.083 4.885 4.740 0.104 0.000 0.211 33 N C -0.433 175.214 175.510 0.228 0.000 1.380 33 N CA 1.382 54.509 53.050 0.128 0.000 1.192 33 N CB 1.586 40.116 38.487 0.072 0.000 1.060 33 N HN -0.210 8.511 8.380 0.120 -0.269 0.743 34 N N -1.334 117.472 118.700 0.176 0.000 2.398 34 N HA -0.008 4.915 4.740 0.305 0.000 0.188 34 N C -1.040 174.574 175.510 0.174 0.000 1.122 34 N CA 0.592 53.766 53.050 0.206 0.000 0.866 34 N CB 0.558 39.123 38.487 0.128 0.000 0.970 34 N HN 0.238 8.690 8.380 0.120 0.000 0.462 35 E N -0.734 119.553 120.200 0.144 0.000 2.152 35 E HA 0.219 4.752 4.350 0.058 -0.148 0.285 35 E C -0.708 175.928 176.600 0.060 0.000 1.043 35 E CA -0.158 56.291 56.400 0.082 0.000 0.839 35 E CB -0.504 29.232 29.700 0.060 0.000 1.069 35 E HN -0.379 7.998 8.360 0.153 0.075 0.399 36 I N -0.301 120.263 120.570 -0.009 0.000 2.603 36 I HA 0.932 5.234 4.170 -0.095 -0.189 0.300 36 I C -1.893 174.212 176.117 -0.021 0.000 1.017 36 I CA -2.574 58.678 61.300 -0.080 0.000 1.098 36 I CB 3.626 41.515 38.000 -0.185 0.000 1.279 36 I HN 0.945 9.048 8.210 -0.002 0.106 0.437 37 N N 2.284 120.983 118.700 -0.002 0.000 2.314 37 N HA 0.603 5.504 4.740 0.029 -0.143 0.304 37 N C -0.533 175.011 175.510 0.056 0.000 1.073 37 N CA -2.532 50.535 53.050 0.028 0.000 0.822 37 N CB 2.935 41.441 38.487 0.031 0.000 1.280 37 N HN 0.007 8.376 8.380 -0.018 0.000 0.489 38 I N 2.245 122.854 120.570 0.065 0.000 2.372 38 I HA 0.003 4.449 4.170 0.109 -0.210 0.298 38 I C 0.539 176.710 176.117 0.090 0.000 1.137 38 I CA 0.828 62.178 61.300 0.084 0.000 1.314 38 I CB -1.691 36.350 38.000 0.069 0.000 1.444 38 I HN 0.837 8.974 8.210 0.059 0.108 0.541 39 D N 9.879 130.333 120.400 0.091 0.000 2.084 39 D HA -0.262 4.424 4.640 0.077 0.000 0.196 39 D C -0.545 175.852 176.300 0.161 0.000 0.985 39 D CA 3.088 57.145 54.000 0.094 0.000 0.826 39 D CB 0.912 41.750 40.800 0.063 0.000 0.978 39 D HN 0.142 8.471 8.370 0.090 0.096 0.456 40 H N -2.988 116.109 119.070 0.044 0.000 2.894 40 H HA 0.177 4.766 4.556 0.054 0.000 0.367 40 H C -2.035 173.337 175.328 0.073 0.000 1.144 40 H CA -0.006 56.070 56.048 0.047 0.000 1.180 40 H CB 3.253 33.024 29.762 0.015 0.000 1.758 40 H HN -0.186 8.192 8.280 0.164 0.000 0.541 41 T N 6.342 120.599 114.554 -0.496 0.000 3.064 41 T HA 0.284 4.643 4.350 -0.211 -0.135 0.367 41 T C -0.337 174.036 174.700 -0.546 0.000 1.202 41 T CA -0.267 61.640 62.100 -0.321 0.000 1.133 41 T CB 0.456 69.377 68.868 0.089 0.000 1.074 41 T HN 0.159 8.118 8.240 -0.468 0.000 0.519 42 G N 6.221 114.665 108.800 -0.594 0.000 3.209 42 G HA2 0.178 3.944 3.960 -0.324 0.000 0.274 42 G HA3 0.178 4.107 3.960 -0.140 -0.053 0.274 42 G C -2.021 172.798 174.900 -0.135 0.000 0.850 42 G CA -0.356 44.560 45.100 -0.306 0.000 1.907 42 G HN 0.650 8.929 8.290 -0.515 -0.298 0.591 43 V N 6.030 125.847 119.914 -0.161 0.000 2.357 43 V HA 0.208 4.452 4.120 -0.014 -0.133 0.284 43 V C -0.733 175.294 176.094 -0.111 0.000 1.018 43 V CA -0.956 61.306 62.300 -0.062 0.000 0.841 43 V CB 2.001 33.868 31.823 0.074 0.000 0.991 43 V HN -0.556 7.420 8.190 -0.277 0.047 0.437 44 S N 9.209 124.879 115.700 -0.049 0.000 2.510 44 S HA -0.036 4.384 4.470 -0.083 0.000 0.279 44 S C -1.152 173.444 174.600 -0.006 0.000 1.284 44 S CA 1.051 59.225 58.200 -0.044 0.000 1.059 44 S CB 0.637 63.826 63.200 -0.018 0.000 0.901 44 S HN 0.527 8.825 8.310 -0.019 0.000 0.491 45 D N 5.272 125.667 120.400 -0.008 0.000 2.453 45 D HA 0.157 4.832 4.640 0.059 0.000 0.238 45 D C 0.287 176.607 176.300 0.032 0.000 1.088 45 D CA -0.880 53.147 54.000 0.045 0.000 0.854 45 D CB 1.457 42.321 40.800 0.106 0.000 1.076 45 D HN 0.191 8.536 8.370 -0.042 0.000 0.533 46 E N 3.790 124.009 120.200 0.032 0.000 2.008 46 E HA -0.115 4.246 4.350 0.018 0.000 0.191 46 E C 0.565 177.183 176.600 0.029 0.000 0.986 46 E CA 1.756 58.170 56.400 0.024 0.000 0.807 46 E CB 0.388 30.101 29.700 0.021 0.000 0.766 46 E HN 0.512 8.894 8.360 0.036 0.000 0.450 47 L N -3.735 117.508 121.223 0.034 0.000 3.519 47 L HA 0.277 4.636 4.340 0.032 0.000 0.323 47 L C -0.042 176.851 176.870 0.037 0.000 1.289 47 L CA -0.684 54.175 54.840 0.032 0.000 1.039 47 L CB 0.777 42.850 42.059 0.023 0.000 1.438 47 L HN -0.135 8.116 8.230 0.036 0.000 0.619 48 G N 0.372 109.202 108.800 0.051 0.000 3.444 48 G HA2 -0.446 3.637 3.960 0.072 0.000 0.222 48 G HA3 -0.446 3.541 3.960 0.044 0.000 0.222 48 G C 1.140 176.063 174.900 0.038 0.000 1.358 48 G CA 1.437 46.569 45.100 0.052 0.000 0.880 48 G HN 0.369 9.021 8.290 0.058 -0.327 0.555 49 G N 1.694 110.510 108.800 0.027 0.000 2.443 49 G HA2 -0.173 3.797 3.960 0.016 0.000 0.219 49 G HA3 -0.173 3.796 3.960 0.015 0.000 0.219 49 G C -0.041 174.873 174.900 0.023 0.000 1.131 49 G CA 0.832 45.944 45.100 0.020 0.000 0.775 49 G HN -0.091 8.136 8.290 0.026 0.079 0.547 50 Q N -1.308 118.509 119.800 0.028 0.000 2.212 50 Q HA 0.090 4.445 4.340 0.024 0.000 0.213 50 Q C -0.437 175.587 176.000 0.039 0.000 0.874 50 Q CA -1.204 54.616 55.803 0.029 0.000 0.965 50 Q CB -0.158 28.595 28.738 0.025 0.000 1.074 50 Q HN -0.230 8.031 8.270 0.030 0.027 0.473 51 G N -0.950 107.880 108.800 0.049 0.000 2.439 51 G HA2 0.056 4.063 3.960 0.080 0.000 0.298 51 G HA3 0.056 4.125 3.960 0.088 -0.056 0.298 51 G C -0.337 174.601 174.900 0.064 0.000 1.044 51 G CA -0.269 44.874 45.100 0.072 0.000 1.168 51 G HN -0.362 7.750 8.290 0.044 0.204 0.433 52 V N 6.467 126.419 119.914 0.062 0.000 2.867 52 V HA -0.400 3.743 4.120 0.039 0.000 0.260 52 V C 1.327 177.456 176.094 0.060 0.000 1.099 52 V CA 2.177 64.508 62.300 0.052 0.000 1.122 52 V CB -0.350 31.503 31.823 0.050 0.000 0.708 52 V HN -0.376 7.851 8.190 0.062 0.000 0.490 53 G N -0.889 107.966 108.800 0.091 0.000 2.450 53 G HA2 -0.419 3.601 3.960 0.100 0.000 0.220 53 G HA3 -0.419 3.634 3.960 0.156 0.000 0.220 53 G C 0.727 175.649 174.900 0.037 0.000 1.130 53 G CA 1.909 47.068 45.100 0.098 0.000 0.760 53 G HN 0.334 8.631 8.290 0.111 0.060 0.557 54 K N 0.616 121.034 120.400 0.031 0.000 2.097 54 K HA -0.374 3.953 4.320 0.012 0.000 0.206 54 K C 1.882 178.489 176.600 0.012 0.000 1.049 54 K CA 3.357 59.657 56.287 0.021 0.000 0.933 54 K CB -0.214 32.305 32.500 0.031 0.000 0.717 54 K HN -0.453 7.800 8.250 0.044 0.024 0.442 55 K N 0.210 120.616 120.400 0.010 0.000 2.097 55 K HA -0.297 4.020 4.320 -0.005 0.000 0.205 55 K C 2.184 178.764 176.600 -0.033 0.000 1.050 55 K CA 3.311 59.594 56.287 -0.007 0.000 0.938 55 K CB -0.305 32.192 32.500 -0.004 0.000 0.718 55 K HN -0.588 7.567 8.250 0.020 0.107 0.442 56 L N -0.840 120.372 121.223 -0.017 0.000 2.027 56 L HA -0.351 3.964 4.340 -0.042 0.000 0.206 56 L C 2.269 179.096 176.870 -0.071 0.000 1.074 56 L CA 2.886 57.713 54.840 -0.021 0.000 0.745 56 L CB -0.210 41.874 42.059 0.043 0.000 0.898 56 L HN -0.642 7.517 8.230 0.006 0.075 0.433 57 L N -1.293 119.874 121.223 -0.095 0.000 2.012 57 L HA -0.464 3.748 4.340 -0.213 0.000 0.210 57 L C 1.855 178.533 176.870 -0.321 0.000 1.073 57 L CA 3.813 58.522 54.840 -0.218 0.000 0.748 57 L CB -0.928 40.993 42.059 -0.230 0.000 0.891 57 L HN 0.372 8.462 8.230 -0.055 0.107 0.431 58 K N -0.910 119.380 120.400 -0.184 0.000 2.032 58 K HA -0.478 3.759 4.320 -0.137 0.000 0.209 58 K C 1.993 178.518 176.600 -0.125 0.000 1.048 58 K CA 3.602 59.823 56.287 -0.110 0.000 0.927 58 K CB -0.122 32.385 32.500 0.011 0.000 0.712 58 K HN 0.013 8.204 8.250 -0.098 0.000 0.441 59 A N -1.333 121.410 122.820 -0.128 0.000 1.902 59 A HA -0.228 4.025 4.320 -0.111 0.000 0.217 59 A C 2.348 179.843 177.584 -0.149 0.000 1.181 59 A CA 3.020 54.969 52.037 -0.147 0.000 0.623 59 A CB -0.795 18.070 19.000 -0.226 0.000 0.818 59 A HN -0.521 7.558 8.150 -0.119 0.000 0.443 60 V N -0.812 118.995 119.914 -0.179 0.000 2.261 60 V HA -0.597 3.384 4.120 -0.232 0.000 0.246 60 V C 2.195 178.178 176.094 -0.184 0.000 1.047 60 V CA 4.584 66.759 62.300 -0.209 0.000 1.015 60 V CB -0.003 31.689 31.823 -0.219 0.000 0.642 60 V HN -0.026 8.060 8.190 -0.174 0.000 0.446 61 V N -0.258 119.516 119.914 -0.234 0.000 2.343 61 V HA -0.542 3.482 4.120 -0.160 0.000 0.247 61 V C 1.536 177.587 176.094 -0.072 0.000 1.051 61 V CA 5.157 67.337 62.300 -0.200 0.000 1.036 61 V CB -0.586 30.988 31.823 -0.414 0.000 0.654 61 V HN 0.263 8.269 8.190 -0.305 0.000 0.451 62 E N 0.442 120.609 120.200 -0.055 0.000 2.058 62 E HA -0.484 3.872 4.350 0.009 0.000 0.194 62 E C 1.756 178.360 176.600 0.007 0.000 0.997 62 E CA 3.541 59.936 56.400 -0.008 0.000 0.801 62 E CB -0.052 29.639 29.700 -0.014 0.000 0.746 62 E HN 0.022 8.323 8.360 -0.098 0.000 0.450 63 H N 0.007 119.025 119.070 -0.087 0.000 2.353 63 H HA -0.278 4.255 4.556 -0.037 0.000 0.300 63 H C 1.989 177.290 175.328 -0.045 0.000 1.090 63 H CA 3.128 59.139 56.048 -0.063 0.000 1.327 63 H CB 0.353 30.067 29.762 -0.081 0.000 1.383 63 H HN -0.141 8.177 8.280 0.065 0.000 0.508 64 A N -1.901 120.979 122.820 0.101 0.000 1.898 64 A HA -0.304 4.084 4.320 0.114 0.000 0.216 64 A C 1.726 179.335 177.584 0.041 0.000 1.181 64 A CA 2.946 55.016 52.037 0.056 0.000 0.620 64 A CB -0.806 18.176 19.000 -0.030 0.000 0.819 64 A HN 0.435 8.432 8.150 0.045 0.180 0.442 65 R N -1.009 119.504 120.500 0.022 0.000 2.083 65 R HA -0.328 4.030 4.340 0.030 0.000 0.237 65 R C 2.887 179.194 176.300 0.011 0.000 1.137 65 R CA 3.338 59.452 56.100 0.022 0.000 0.951 65 R CB -0.020 30.295 30.300 0.025 0.000 0.851 65 R HN 0.231 8.510 8.270 0.014 0.000 0.434 66 E N -1.468 118.724 120.200 -0.013 0.000 2.347 66 E HA -0.132 4.206 4.350 -0.020 0.000 0.196 66 E C 0.840 177.426 176.600 -0.025 0.000 1.008 66 E CA 1.898 58.277 56.400 -0.035 0.000 0.852 66 E CB -0.704 28.945 29.700 -0.085 0.000 0.783 66 E HN -0.483 7.864 8.360 -0.021 0.000 0.505 67 N N -4.266 114.438 118.700 0.006 0.000 2.236 67 N HA 0.055 4.816 4.740 0.034 0.000 0.196 67 N C -1.302 174.255 175.510 0.078 0.000 1.114 67 N CA -0.145 52.939 53.050 0.056 0.000 0.859 67 N CB 0.689 39.261 38.487 0.142 0.000 0.982 67 N HN -0.877 7.339 8.380 0.016 0.173 0.493 68 N N -3.440 115.294 118.700 0.056 0.000 2.741 68 N HA -0.436 4.330 4.740 0.044 0.000 0.250 68 N C -1.472 174.082 175.510 0.074 0.000 1.115 68 N CA 1.272 54.355 53.050 0.056 0.000 0.724 68 N CB -1.715 36.803 38.487 0.051 0.000 1.090 68 N HN -0.379 7.841 8.380 0.040 0.183 0.558 69 L N -2.076 119.197 121.223 0.083 0.000 2.350 69 L HA 0.076 4.650 4.340 0.113 -0.166 0.275 69 L C 0.039 176.938 176.870 0.048 0.000 1.099 69 L CA -0.182 54.711 54.840 0.088 0.000 0.808 69 L CB 1.091 43.205 42.059 0.091 0.000 1.149 69 L HN -0.020 8.131 8.230 0.078 0.126 0.442 70 K N 1.606 122.033 120.400 0.044 0.000 2.213 70 K HA 0.179 4.514 4.320 0.025 0.000 0.270 70 K C -1.126 175.479 176.600 0.009 0.000 1.002 70 K CA -0.765 55.536 56.287 0.024 0.000 0.868 70 K CB 1.563 34.075 32.500 0.019 0.000 1.093 70 K HN 0.620 8.793 8.250 0.061 0.114 0.454 71 I N 5.290 125.869 120.570 0.014 0.000 2.312 71 I HA 0.627 4.982 4.170 -0.005 -0.188 0.290 71 I C -0.569 175.571 176.117 0.039 0.000 1.008 71 I CA -0.744 60.568 61.300 0.020 0.000 1.226 71 I CB 0.537 38.551 38.000 0.024 0.000 1.371 71 I HN 0.507 8.622 8.210 0.028 0.111 0.468 72 I N 2.687 123.271 120.570 0.024 0.000 3.237 72 I HA 0.684 4.864 4.170 0.017 0.000 0.308 72 I C -2.129 174.030 176.117 0.070 0.000 1.093 72 I CA -2.591 58.725 61.300 0.027 0.000 1.001 72 I CB 3.314 41.308 38.000 -0.009 0.000 1.245 72 I HN 0.834 9.052 8.210 0.014 0.000 0.485 73 A N -0.953 121.918 122.820 0.086 0.000 2.427 73 A HA 0.301 4.862 4.320 0.082 -0.193 0.298 73 A C -1.030 176.605 177.584 0.084 0.000 1.036 73 A CA -0.477 51.617 52.037 0.095 0.000 0.701 73 A CB 2.221 21.296 19.000 0.125 0.000 1.250 73 A HN 0.006 8.201 8.150 0.075 0.000 0.412 74 S N 1.068 116.816 115.700 0.080 0.000 2.501 74 S HA 0.142 4.651 4.470 0.064 0.000 0.220 74 S C 0.607 175.262 174.600 0.092 0.000 0.997 74 S CA 1.514 59.758 58.200 0.074 0.000 0.919 74 S CB 1.000 64.238 63.200 0.064 0.000 0.778 74 S HN 0.317 8.676 8.310 0.081 0.000 0.523 75 C N 2.135 121.503 119.300 0.114 0.000 2.307 75 C HA 0.248 4.786 4.460 0.130 0.000 0.340 75 C C 1.036 176.116 174.990 0.149 0.000 1.275 75 C CA -1.992 57.110 59.018 0.140 0.000 1.811 75 C CB 2.204 30.043 27.740 0.165 0.000 2.372 75 C HN -0.803 7.460 8.230 0.111 0.034 0.531 76 S N 6.855 122.643 115.700 0.147 0.000 2.399 76 S HA -0.402 4.144 4.470 0.127 0.000 0.231 76 S C 1.861 176.574 174.600 0.188 0.000 1.022 76 S CA 2.855 61.140 58.200 0.142 0.000 0.983 76 S CB -0.772 62.490 63.200 0.103 0.000 0.803 76 S HN 0.631 9.021 8.310 0.133 0.000 0.480 77 F N 3.603 123.588 119.950 0.058 0.000 2.069 77 F HA -0.403 4.165 4.527 0.069 0.000 0.298 77 F C 1.472 177.307 175.800 0.058 0.000 1.113 77 F CA 3.295 61.327 58.000 0.054 0.000 1.214 77 F CB -0.199 38.814 39.000 0.022 0.000 0.978 77 F HN -0.253 8.223 8.300 0.323 0.018 0.474 78 A N -2.439 120.398 122.820 0.028 0.000 1.929 78 A HA -0.339 3.816 4.320 -0.275 0.000 0.216 78 A C 1.543 179.095 177.584 -0.053 0.000 1.176 78 A CA 2.872 54.855 52.037 -0.090 0.000 0.628 78 A CB -0.915 18.103 19.000 0.029 0.000 0.816 78 A HN -0.275 8.006 8.150 0.219 0.000 0.444 79 K N -1.087 119.352 120.400 0.064 0.000 2.063 79 K HA -0.435 4.011 4.320 0.210 0.000 0.208 79 K C 1.777 178.444 176.600 0.111 0.000 1.048 79 K CA 3.357 59.731 56.287 0.144 0.000 0.928 79 K CB -0.156 32.446 32.500 0.171 0.000 0.713 79 K HN -0.166 8.076 8.250 0.098 0.067 0.442 80 H N -0.726 118.325 119.070 -0.031 0.000 2.470 80 H HA -0.080 4.472 4.556 -0.006 0.000 0.289 80 H C 2.084 177.329 175.328 -0.138 0.000 1.033 80 H CA 3.107 59.124 56.048 -0.052 0.000 1.331 80 H CB 0.530 30.276 29.762 -0.027 0.000 1.414 80 H HN -0.023 8.348 8.280 0.151 0.000 0.545 81 M N -0.666 118.789 119.600 -0.242 0.000 2.099 81 M HA -0.361 3.920 4.480 -0.331 0.000 0.262 81 M C 2.319 178.429 176.300 -0.316 0.000 1.067 81 M CA 4.219 59.328 55.300 -0.318 0.000 1.124 81 M CB 0.358 32.741 32.600 -0.362 0.000 1.353 81 M HN -0.679 7.409 8.290 -0.190 0.088 0.410 82 L N -4.391 116.605 121.223 -0.378 0.000 2.291 82 L HA -0.297 3.854 4.340 -0.315 0.000 0.214 82 L C 1.195 177.524 176.870 -0.902 0.000 1.120 82 L CA 1.872 56.353 54.840 -0.598 0.000 0.799 82 L CB -0.648 40.941 42.059 -0.783 0.000 0.925 82 L HN -0.370 7.666 8.230 -0.322 0.000 0.446 83 E N -2.012 117.813 120.200 -0.625 0.000 2.072 83 E HA -0.302 3.943 4.350 -0.174 0.000 0.191 83 E C 1.121 177.587 176.600 -0.223 0.000 0.985 83 E CA 2.568 58.796 56.400 -0.287 0.000 0.801 83 E CB 0.294 29.966 29.700 -0.046 0.000 0.750 83 E HN -0.565 7.377 8.360 -0.450 0.148 0.452 84 K N -5.021 115.201 120.400 -0.297 0.000 2.365 84 K HA -0.037 4.185 4.320 -0.165 0.000 0.197 84 K C 0.858 177.346 176.600 -0.187 0.000 1.042 84 K CA 0.650 56.801 56.287 -0.226 0.000 0.987 84 K CB 0.257 32.594 32.500 -0.273 0.000 0.779 84 K HN -0.744 7.278 8.250 -0.379 0.000 0.484 85 E N 1.336 121.405 120.200 -0.218 0.000 1.986 85 E HA 0.040 4.272 4.350 -0.197 0.000 0.264 85 E C -0.403 176.082 176.600 -0.192 0.000 1.023 85 E CA -1.539 54.737 56.400 -0.206 0.000 0.834 85 E CB -0.775 28.819 29.700 -0.178 0.000 1.111 85 E HN -0.720 7.314 8.360 -0.273 0.162 0.417 86 D N 6.099 126.408 120.400 -0.151 0.000 2.371 86 D HA -0.153 4.457 4.640 -0.051 0.000 0.221 86 D C 0.969 177.192 176.300 -0.129 0.000 0.986 86 D CA 1.844 55.787 54.000 -0.095 0.000 0.899 86 D CB -0.318 40.445 40.800 -0.061 0.000 0.902 86 D HN -0.017 8.267 8.370 -0.144 0.000 0.530 87 S N 1.048 116.589 115.700 -0.266 0.000 2.453 87 S HA -0.215 4.122 4.470 -0.221 0.000 0.231 87 S C 0.246 174.641 174.600 -0.341 0.000 1.005 87 S CA 2.939 60.921 58.200 -0.363 0.000 0.949 87 S CB 0.097 62.955 63.200 -0.570 0.000 0.774 87 S HN -0.553 7.650 8.310 -0.308 -0.078 0.510 88 Y N -3.009 117.256 120.300 -0.058 0.000 2.708 88 Y HA 0.226 4.761 4.550 -0.025 0.000 0.287 88 Y C -0.261 175.650 175.900 0.018 0.000 1.145 88 Y CA -2.471 55.606 58.100 -0.038 0.000 1.249 88 Y CB -1.570 36.842 38.460 -0.080 0.000 1.152 88 Y HN -0.757 7.353 8.280 -0.212 0.042 0.532 89 Q N 0.434 120.308 119.800 0.122 0.000 2.500 89 Q HA -0.297 4.171 4.340 0.213 0.000 0.213 89 Q C 0.097 176.168 176.000 0.118 0.000 0.974 89 Q CA 2.236 58.119 55.803 0.134 0.000 0.918 89 Q CB -0.203 28.576 28.738 0.067 0.000 0.980 89 Q HN -0.710 7.502 8.270 0.045 0.085 0.505 90 D N -2.540 117.925 120.400 0.109 0.000 2.084 90 D HA -0.127 4.549 4.640 0.059 0.000 0.194 90 D C 1.346 177.695 176.300 0.082 0.000 0.990 90 D CA 2.596 56.645 54.000 0.081 0.000 0.826 90 D CB 0.236 41.081 40.800 0.075 0.000 0.971 90 D HN 0.205 8.574 8.370 0.122 0.074 0.453 91 V N -8.284 111.694 119.914 0.108 0.000 3.644 91 V HA 0.115 4.269 4.120 0.057 0.000 0.267 91 V C -1.154 175.009 176.094 0.116 0.000 1.277 91 V CA -0.537 61.814 62.300 0.085 0.000 1.096 91 V CB 1.023 32.881 31.823 0.058 0.000 0.828 91 V HN -0.793 7.480 8.190 0.138 0.000 0.446 92 Y N 2.067 122.379 120.300 0.020 0.000 2.336 92 Y HA 0.190 4.926 4.550 0.003 -0.184 0.335 92 Y C -0.503 175.400 175.900 0.006 0.000 1.046 92 Y CA 0.203 58.311 58.100 0.013 0.000 1.198 92 Y CB 0.857 39.335 38.460 0.029 0.000 1.182 92 Y HN -0.810 7.582 8.280 0.256 0.042 0.502 93 L N 8.119 129.058 121.223 -0.473 0.000 2.116 93 L HA -0.032 4.194 4.340 -0.191 0.000 0.200 93 L C 0.648 177.221 176.870 -0.495 0.000 1.084 93 L CA 0.692 55.316 54.840 -0.360 0.000 0.766 93 L CB 0.549 42.459 42.059 -0.249 0.000 0.930 93 L HN 0.225 8.124 8.230 -0.553 0.000 0.453 94 G N -2.089 106.226 108.800 -0.807 0.000 2.553 94 G HA2 -0.326 3.313 3.960 -0.535 0.000 0.242 94 G HA3 -0.326 3.440 3.960 -0.324 0.000 0.242 94 G C -1.431 173.359 174.900 -0.183 0.000 1.277 94 G CA -0.158 44.642 45.100 -0.501 0.000 0.910 94 G HN -0.294 7.438 8.290 -0.929 0.000 0.576 95 L N -0.266 120.924 121.223 -0.056 0.000 2.549 95 L HA 0.410 4.737 4.340 -0.023 0.000 0.259 95 L C -1.629 175.261 176.870 0.033 0.000 0.934 95 L CA -0.326 54.509 54.840 -0.008 0.000 0.865 95 L CB 2.026 44.093 42.059 0.014 0.000 1.352 95 L HN -0.247 7.977 8.230 -0.010 0.000 0.410 96 E N 3.302 123.534 120.200 0.053 0.000 2.372 96 E HA 0.185 4.603 4.350 0.113 0.000 0.279 96 E C -1.947 174.758 176.600 0.175 0.000 0.946 96 E CA -0.579 55.878 56.400 0.094 0.000 0.769 96 E CB 2.523 32.234 29.700 0.019 0.000 1.230 96 E HN 0.472 8.862 8.360 0.049 0.000 0.442 97 H N 3.566 122.699 119.070 0.106 0.000 2.537 97 H HA 0.095 4.712 4.556 0.102 0.000 0.295 97 H C -1.196 174.263 175.328 0.218 0.000 1.054 97 H CA 0.703 56.827 56.048 0.128 0.000 1.156 97 H CB -0.542 29.282 29.762 0.103 0.000 1.468 97 H HN 0.459 8.909 8.280 0.283 0.000 0.551 98 H N -3.679 115.422 119.070 0.050 0.000 3.080 98 H HA -0.435 4.197 4.556 0.057 -0.041 0.254 98 H C -0.694 174.720 175.328 0.142 0.000 1.179 98 H CA 1.334 57.403 56.048 0.036 0.000 1.144 98 H CB -2.263 27.460 29.762 -0.065 0.000 1.261 98 H HN 0.164 8.603 8.280 0.190 -0.045 0.333 99 H N 1.284 120.394 119.070 0.068 0.000 2.553 99 H HA 0.134 4.709 4.556 0.031 0.000 0.222 99 H C -1.567 173.814 175.328 0.089 0.000 1.779 99 H CA -1.357 54.732 56.048 0.068 0.000 1.241 99 H CB -1.123 28.708 29.762 0.115 0.000 1.647 99 H HN -0.669 8.011 8.280 0.292 -0.225 0.523 100 H N 1.881 120.897 119.070 -0.089 0.000 2.317 100 H HA 0.275 4.751 4.556 -0.133 0.000 0.231 100 H C -0.407 174.896 175.328 -0.043 0.000 1.442 100 H CA -0.241 55.740 56.048 -0.112 0.000 1.336 100 H CB 0.029 29.721 29.762 -0.116 0.000 1.533 100 H HN -0.544 7.684 8.280 0.009 0.057 0.522 101 H N 3.063 121.992 119.070 -0.235 0.000 2.436 101 H HA -0.140 4.341 4.556 -0.126 0.000 0.294 101 H C -0.418 174.777 175.328 -0.222 0.000 1.048 101 H CA 0.849 56.792 56.048 -0.176 0.000 1.353 101 H CB 0.590 30.289 29.762 -0.106 0.000 1.414 101 H HN 0.459 8.693 8.280 -0.077 0.000 0.536 102 H N 0.000 118.815 119.070 -0.425 0.000 2.539 102 H HA 0.000 4.130 4.556 -0.711 0.000 0.296 102 H CA 0.000 55.730 56.048 -0.530 0.000 1.023 102 H CB 0.000 29.555 29.762 -0.344 0.000 1.292 102 H HN 0.000 8.150 8.280 -0.217 0.000 0.496