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 2etz_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLETYEWYN KSISRDKAEK LLLDTGKEGA FMVRDSRTPG TYTVSVFTKA DATA SEQUENCE IISENPCIKH YHIKETNDSP KRYYVAEKYV FDSIPLLIQY HQYNGGGLVT DATA SEQUENCE RLRYPVCG 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 4 N HA 0.000 4.846 4.740 0.176 0.000 0.220 4 N C 0.000 175.581 175.510 0.118 0.000 1.280 4 N CA 0.000 53.131 53.050 0.135 0.000 0.885 4 N CB 0.000 38.575 38.487 0.147 0.000 1.341 5 N N -3.078 115.665 118.700 0.073 0.000 2.666 5 N HA -0.309 4.404 4.740 -0.045 0.000 0.249 5 N C -0.788 174.810 175.510 0.148 0.000 1.063 5 N CA 0.872 53.945 53.050 0.037 0.000 0.750 5 N CB -1.089 37.420 38.487 0.037 0.000 0.992 5 N HN 0.009 8.420 8.380 0.052 0.000 0.542 6 L N -3.620 117.666 121.223 0.105 0.000 2.200 6 L HA -0.073 4.397 4.340 0.217 0.000 0.200 6 L C 1.213 178.123 176.870 0.066 0.000 1.072 6 L CA 2.034 56.928 54.840 0.091 0.000 0.787 6 L CB 0.487 42.429 42.059 -0.196 0.000 0.957 6 L HN -0.222 7.985 8.230 0.042 0.049 0.459 7 E N -5.282 114.863 120.200 -0.091 0.000 2.463 7 E HA -0.294 3.711 4.350 -0.858 -0.170 0.201 7 E C 0.164 176.556 176.600 -0.346 0.000 1.045 7 E CA 2.262 58.282 56.400 -0.634 0.000 0.872 7 E CB -1.525 27.633 29.700 -0.904 0.000 0.797 7 E HN 0.068 8.388 8.360 -0.066 0.000 0.538 8 T N -2.387 112.016 114.554 -0.251 0.000 3.044 8 T HA -0.064 4.146 4.350 -0.234 0.000 0.255 8 T C 0.165 174.678 174.700 -0.312 0.000 1.073 8 T CA 0.108 62.048 62.100 -0.265 0.000 1.125 8 T CB 0.163 68.871 68.868 -0.267 0.000 0.908 8 T HN -0.364 7.678 8.240 -0.186 0.087 0.480 9 Y N 0.712 120.750 120.300 -0.436 0.000 2.275 9 Y HA -0.328 4.044 4.550 -0.297 0.000 0.432 9 Y C -0.022 175.596 175.900 -0.471 0.000 1.244 9 Y CA 1.333 59.101 58.100 -0.553 0.000 1.925 9 Y CB 0.470 38.193 38.460 -1.228 0.000 1.609 9 Y HN -0.778 7.264 8.280 -0.213 0.110 0.751 10 E N -2.130 117.951 120.200 -0.199 0.000 2.499 10 E HA 0.120 4.449 4.350 -0.036 0.000 0.207 10 E C -1.349 175.393 176.600 0.237 0.000 1.034 10 E CA -0.865 55.561 56.400 0.043 0.000 1.098 10 E CB -0.214 29.594 29.700 0.181 0.000 1.148 10 E HN 0.205 8.477 8.360 -0.147 0.000 0.447 11 W N -6.188 115.235 121.300 0.206 0.000 1.090 11 W HA 0.317 5.212 4.660 0.166 -0.136 0.168 11 W C -2.164 174.470 176.519 0.192 0.000 0.705 11 W CA -0.647 56.830 57.345 0.220 0.000 0.686 11 W CB 0.410 30.118 29.460 0.412 0.000 0.796 11 W HN -0.219 7.525 8.180 -0.594 0.079 0.443 12 Y N 4.549 124.721 120.300 -0.212 0.000 2.454 12 Y HA 0.629 5.425 4.550 -0.013 -0.255 0.345 12 Y C -1.135 174.694 175.900 -0.118 0.000 0.970 12 Y CA -2.700 55.296 58.100 -0.174 0.000 1.204 12 Y CB -0.231 37.991 38.460 -0.397 0.000 1.122 12 Y HN -0.542 7.554 8.280 -0.306 0.000 0.514 13 N N 7.990 126.885 118.700 0.326 0.000 2.452 13 N HA 0.052 4.759 4.740 -0.055 0.000 0.296 13 N C -1.189 174.275 175.510 -0.076 0.000 1.304 13 N CA -0.482 52.600 53.050 0.053 0.000 0.956 13 N CB 2.255 40.794 38.487 0.086 0.000 1.106 13 N HN 0.093 8.755 8.380 0.469 0.000 0.555 14 K N -0.732 119.638 120.400 -0.049 0.000 2.550 14 K HA 0.053 4.367 4.320 -0.009 0.000 0.252 14 K C -1.240 175.361 176.600 0.002 0.000 0.943 14 K CA -0.670 55.582 56.287 -0.058 0.000 0.806 14 K CB 1.996 34.403 32.500 -0.155 0.000 1.289 14 K HN 0.051 8.287 8.250 -0.024 0.000 0.435 15 S N -0.182 115.541 115.700 0.038 0.000 3.225 15 S HA -0.400 4.094 4.470 0.040 0.000 0.308 15 S C 0.628 175.242 174.600 0.024 0.000 1.270 15 S CA 1.692 59.909 58.200 0.028 0.000 1.011 15 S CB -0.488 62.716 63.200 0.007 0.000 1.138 15 S HN 0.403 8.755 8.310 0.070 0.000 0.661 16 I N -5.468 115.122 120.570 0.033 0.000 2.260 16 I HA -0.037 4.139 4.170 0.009 0.000 0.237 16 I C 0.018 176.144 176.117 0.015 0.000 1.075 16 I CA 2.448 63.760 61.300 0.020 0.000 1.376 16 I CB 0.657 38.670 38.000 0.022 0.000 1.107 16 I HN -0.465 7.679 8.210 0.051 0.097 0.420 17 S N -0.302 115.413 115.700 0.024 0.000 2.978 17 S HA -0.112 4.364 4.470 0.010 0.000 0.855 17 S C 0.825 175.395 174.600 -0.050 0.000 0.951 17 S CA -0.171 58.028 58.200 -0.001 0.000 1.377 17 S CB -0.038 63.160 63.200 -0.002 0.000 0.983 17 S HN -0.286 8.054 8.310 0.050 0.000 0.235 18 R N 5.791 126.230 120.500 -0.101 0.000 2.267 18 R HA -0.414 3.710 4.340 -0.360 0.000 0.259 18 R C 0.516 176.701 176.300 -0.192 0.000 1.192 18 R CA 3.103 59.044 56.100 -0.265 0.000 1.013 18 R CB -0.384 29.745 30.300 -0.284 0.000 0.877 18 R HN 0.449 8.677 8.270 -0.070 0.000 0.474 19 D N -0.688 119.670 120.400 -0.069 0.000 2.087 19 D HA -0.288 4.354 4.640 0.005 0.000 0.192 19 D C 2.000 178.288 176.300 -0.020 0.000 0.993 19 D CA 3.797 57.785 54.000 -0.020 0.000 0.828 19 D CB -0.288 40.510 40.800 -0.002 0.000 0.968 19 D HN -0.403 7.870 8.370 -0.051 0.066 0.448 20 K N -1.002 119.384 120.400 -0.023 0.000 2.057 20 K HA -0.293 4.023 4.320 -0.006 0.000 0.207 20 K C 2.243 178.829 176.600 -0.023 0.000 1.049 20 K CA 2.846 59.124 56.287 -0.014 0.000 0.931 20 K CB -0.342 32.153 32.500 -0.008 0.000 0.714 20 K HN -0.213 8.023 8.250 -0.023 0.000 0.440 21 A N 0.587 123.375 122.820 -0.053 0.000 1.873 21 A HA -0.278 4.033 4.320 -0.016 0.000 0.218 21 A C 2.458 180.022 177.584 -0.034 0.000 1.193 21 A CA 3.129 55.128 52.037 -0.064 0.000 0.629 21 A CB -0.914 17.994 19.000 -0.154 0.000 0.826 21 A HN -0.112 7.998 8.150 -0.065 0.000 0.447 22 E N -1.056 119.111 120.200 -0.056 0.000 2.046 22 E HA -0.333 4.175 4.350 0.265 0.000 0.190 22 E C 2.299 178.962 176.600 0.105 0.000 0.982 22 E CA 2.891 59.374 56.400 0.138 0.000 0.800 22 E CB 0.187 30.030 29.700 0.239 0.000 0.756 22 E HN 0.515 8.652 8.360 -0.148 0.135 0.449 23 K N 0.910 121.341 120.400 0.051 0.000 2.103 23 K HA -0.241 4.110 4.320 0.052 0.000 0.207 23 K C 1.697 178.303 176.600 0.009 0.000 1.048 23 K CA 3.023 59.331 56.287 0.035 0.000 0.930 23 K CB 0.047 32.559 32.500 0.020 0.000 0.716 23 K HN 0.302 8.440 8.250 0.029 0.130 0.444 24 L N -4.431 116.789 121.223 -0.006 0.000 2.253 24 L HA 0.079 4.394 4.340 -0.041 0.000 0.205 24 L C 1.317 178.132 176.870 -0.091 0.000 1.078 24 L CA 2.597 57.414 54.840 -0.038 0.000 0.805 24 L CB 0.932 42.976 42.059 -0.026 0.000 0.963 24 L HN 0.210 8.213 8.230 0.000 0.228 0.459 25 L N -0.809 120.380 121.223 -0.056 0.000 2.056 25 L HA -0.284 3.931 4.340 -0.210 0.000 0.207 25 L C 2.634 179.244 176.870 -0.433 0.000 1.078 25 L CA 3.326 58.088 54.840 -0.129 0.000 0.749 25 L CB -0.079 42.062 42.059 0.138 0.000 0.901 25 L HN 0.484 8.511 8.230 0.002 0.204 0.433 26 L N -6.641 114.570 121.223 -0.021 0.000 2.376 26 L HA -0.215 4.508 4.340 0.640 0.000 0.219 26 L C 0.079 176.907 176.870 -0.070 0.000 1.133 26 L CA 2.282 57.220 54.840 0.164 0.000 0.816 26 L CB -0.034 42.180 42.059 0.257 0.000 0.933 26 L HN 0.336 8.474 8.230 0.078 0.139 0.449 27 D N -3.339 116.960 120.400 -0.168 0.000 2.355 27 D HA -0.057 4.545 4.640 -0.064 0.000 0.206 27 D C 1.572 177.745 176.300 -0.212 0.000 1.010 27 D CA 1.593 55.517 54.000 -0.127 0.000 0.875 27 D CB 1.016 41.778 40.800 -0.064 0.000 0.966 27 D HN -0.763 7.337 8.370 -0.161 0.174 0.512 28 T N 0.143 114.484 114.554 -0.355 0.000 2.867 28 T HA -0.217 4.028 4.350 -0.176 0.000 0.268 28 T C 1.294 175.778 174.700 -0.360 0.000 1.057 28 T CA 2.216 64.129 62.100 -0.312 0.000 1.136 28 T CB 0.482 69.180 68.868 -0.282 0.000 0.874 28 T HN -0.160 7.724 8.240 -0.414 0.107 0.466 29 G N 2.238 110.604 108.800 -0.724 0.000 2.370 29 G HA2 -0.395 3.552 3.960 -0.022 0.000 0.293 29 G HA3 -0.395 3.556 3.960 -0.015 0.000 0.293 29 G C -1.569 173.357 174.900 0.044 0.000 0.992 29 G CA 0.844 45.805 45.100 -0.232 0.000 1.247 29 G HN -0.554 6.967 8.290 -1.251 0.019 0.505 30 K N -0.870 119.594 120.400 0.106 0.000 2.450 30 K HA 0.131 4.484 4.320 0.054 0.000 0.257 30 K C -0.952 175.858 176.600 0.352 0.000 0.953 30 K CA -1.897 54.487 56.287 0.162 0.000 0.844 30 K CB 1.734 34.274 32.500 0.068 0.000 1.103 30 K HN -0.463 7.607 8.250 -0.299 0.000 0.429 31 E N 6.531 126.831 120.200 0.167 0.000 2.311 31 E HA -0.314 4.185 4.350 0.114 -0.081 0.285 31 E C -0.618 176.055 176.600 0.122 0.000 1.122 31 E CA 0.966 57.435 56.400 0.115 0.000 1.145 31 E CB -1.294 28.431 29.700 0.041 0.000 1.066 31 E HN 1.042 9.450 8.360 0.080 0.000 0.461 32 G N 1.226 110.148 108.800 0.204 0.000 2.174 32 G HA2 -0.263 3.818 3.960 0.201 0.000 0.140 32 G HA3 -0.263 3.822 3.960 0.145 -0.037 0.140 32 G C -1.367 173.606 174.900 0.122 0.000 1.031 32 G CA -0.573 44.635 45.100 0.180 0.000 0.728 32 G HN 0.637 9.019 8.290 0.306 0.092 0.496 33 A N 2.306 125.291 122.820 0.275 0.000 2.476 33 A HA 0.573 5.057 4.320 0.037 -0.142 0.275 33 A C -1.380 176.304 177.584 0.167 0.000 1.133 33 A CA 0.085 52.224 52.037 0.171 0.000 0.797 33 A CB 0.068 19.183 19.000 0.192 0.000 1.081 33 A HN 0.572 8.834 8.150 0.437 0.150 0.510 34 F N 0.244 120.269 119.950 0.125 0.000 2.603 34 F HA 1.161 5.942 4.527 0.089 -0.200 0.317 34 F C -1.947 173.912 175.800 0.099 0.000 1.066 34 F CA -3.570 54.465 58.000 0.058 0.000 0.941 34 F CB 3.418 42.379 39.000 -0.065 0.000 1.291 34 F HN 1.009 8.863 8.300 -0.628 0.069 0.472 35 M N -2.756 117.112 119.600 0.446 0.000 3.223 35 M HA 0.399 5.258 4.480 0.693 0.037 0.282 35 M C -2.050 174.410 176.300 0.267 0.000 1.346 35 M CA -0.757 54.796 55.300 0.422 0.000 0.789 35 M CB 3.560 36.303 32.600 0.238 0.000 1.724 35 M HN 0.882 9.244 8.290 0.281 0.097 0.447 36 V N -7.812 112.255 119.914 0.256 0.000 3.098 36 V HA 0.923 5.205 4.120 -0.013 -0.170 0.294 36 V C -2.291 173.750 176.094 -0.087 0.000 1.351 36 V CA -1.626 60.706 62.300 0.053 0.000 0.999 36 V CB 4.320 36.211 31.823 0.113 0.000 1.104 36 V HN 0.955 9.267 8.190 0.306 0.062 0.438 37 R N 2.092 122.504 120.500 -0.147 0.000 2.663 37 R HA 0.415 4.709 4.340 -0.078 0.000 0.267 37 R C -2.707 173.674 176.300 0.135 0.000 1.038 37 R CA -1.330 54.783 56.100 0.022 0.000 0.886 37 R CB 4.817 35.247 30.300 0.217 0.000 1.249 37 R HN 1.268 9.354 8.270 -0.083 0.135 0.463 38 D N 4.237 124.862 120.400 0.375 0.000 2.422 38 D HA 0.230 4.993 4.640 0.023 -0.110 0.227 38 D C -0.360 175.984 176.300 0.073 0.000 1.190 38 D CA -0.479 53.623 54.000 0.170 0.000 0.905 38 D CB -0.377 40.465 40.800 0.070 0.000 1.034 38 D HN -0.132 8.592 8.370 0.589 0.000 0.507 39 S N 2.840 118.548 115.700 0.013 0.000 3.004 39 S HA -0.285 4.182 4.470 -0.005 0.000 0.258 39 S C 0.115 174.696 174.600 -0.033 0.000 1.450 39 S CA 0.849 59.030 58.200 -0.032 0.000 1.028 39 S CB 0.364 63.489 63.200 -0.125 0.000 0.901 39 S HN -0.325 7.997 8.310 0.020 0.000 0.532 40 R N -2.375 118.097 120.500 -0.047 0.000 2.074 40 R HA 0.035 4.363 4.340 -0.021 0.000 0.218 40 R C 0.710 176.982 176.300 -0.048 0.000 1.137 40 R CA 1.378 57.457 56.100 -0.035 0.000 0.998 40 R CB -0.429 29.855 30.300 -0.027 0.000 0.895 40 R HN 0.231 8.465 8.270 -0.061 0.000 0.442 41 T N 0.849 115.364 114.554 -0.066 0.000 3.223 41 T HA 0.262 4.585 4.350 -0.045 0.000 0.259 41 T C -1.752 172.899 174.700 -0.081 0.000 1.015 41 T CA -2.787 59.275 62.100 -0.062 0.000 0.908 41 T CB 0.438 69.273 68.868 -0.055 0.000 1.054 41 T HN -0.158 8.034 8.240 -0.079 0.000 0.567 42 P HA 0.208 4.555 4.420 -0.122 0.000 0.290 42 P C -0.590 176.732 177.300 0.036 0.000 1.276 42 P CA -1.225 61.833 63.100 -0.070 0.000 0.808 42 P CB 1.095 32.730 31.700 -0.109 0.000 0.966 43 G N 0.700 109.577 108.800 0.128 0.000 3.181 43 G HA2 -0.002 3.938 3.960 -0.033 0.000 0.219 43 G HA3 -0.002 3.970 3.960 0.021 0.000 0.219 43 G C -0.968 173.860 174.900 -0.120 0.000 1.182 43 G CA 0.303 45.404 45.100 0.002 0.000 0.791 43 G HN 0.468 8.931 8.290 0.289 0.000 0.537 44 T N -0.905 113.528 114.554 -0.202 0.000 2.601 44 T HA 0.037 4.064 4.350 -0.539 0.000 0.231 44 T C -2.249 172.051 174.700 -0.666 0.000 1.245 44 T CA -0.591 61.214 62.100 -0.492 0.000 1.168 44 T CB 0.401 68.955 68.868 -0.523 0.000 1.995 44 T HN -0.875 7.264 8.240 0.021 0.114 0.424 45 Y N -3.054 117.054 120.300 -0.321 0.000 2.581 45 Y HA 0.174 4.766 4.550 -0.077 -0.089 0.345 45 Y C -1.791 174.052 175.900 -0.095 0.000 1.036 45 Y CA -0.704 57.271 58.100 -0.209 0.000 1.042 45 Y CB 4.367 42.589 38.460 -0.397 0.000 1.289 45 Y HN -0.149 7.853 8.280 -0.464 0.000 0.471 46 T N 2.651 117.316 114.554 0.185 0.000 2.807 46 T HA 0.566 5.164 4.350 0.154 -0.156 0.279 46 T C -1.202 173.476 174.700 -0.036 0.000 0.993 46 T CA -1.057 61.125 62.100 0.136 0.000 0.970 46 T CB 1.539 70.493 68.868 0.144 0.000 0.950 46 T HN 1.165 9.343 8.240 0.141 0.147 0.441 47 V N 8.896 128.716 119.914 -0.156 0.000 2.472 47 V HA 0.332 4.440 4.120 -0.147 -0.076 0.290 47 V C -1.591 174.307 176.094 -0.326 0.000 1.037 47 V CA -1.128 60.996 62.300 -0.294 0.000 0.908 47 V CB 1.924 33.414 31.823 -0.555 0.000 0.985 47 V HN 1.490 9.462 8.190 -0.152 0.127 0.454 48 S N 6.453 122.067 115.700 -0.144 0.000 2.532 48 S HA 0.184 4.843 4.470 0.179 -0.081 0.318 48 S C -1.124 173.567 174.600 0.151 0.000 1.083 48 S CA -0.765 57.438 58.200 0.004 0.000 1.131 48 S CB 0.144 63.235 63.200 -0.182 0.000 0.973 48 S HN 0.962 9.041 8.310 -0.060 0.196 0.468 49 V N 7.321 127.318 119.914 0.140 0.000 2.612 49 V HA 0.302 4.772 4.120 0.398 -0.112 0.301 49 V C -1.821 174.477 176.094 0.340 0.000 1.046 49 V CA -2.248 60.212 62.300 0.266 0.000 0.946 49 V CB 1.679 33.633 31.823 0.217 0.000 1.003 49 V HN 1.343 9.440 8.190 0.034 0.113 0.459 50 F N 6.789 126.842 119.950 0.172 0.000 2.671 50 F HA 0.392 4.989 4.527 0.116 0.000 0.332 50 F C -2.417 173.443 175.800 0.101 0.000 1.189 50 F CA -1.305 56.770 58.000 0.125 0.000 0.988 50 F CB 3.073 42.142 39.000 0.115 0.000 1.258 50 F HN 0.817 9.244 8.300 0.411 0.120 0.471 51 T N 6.391 120.782 114.554 -0.271 0.000 3.133 51 T HA -0.003 4.417 4.350 0.064 -0.032 0.329 51 T C -0.766 173.786 174.700 -0.247 0.000 1.248 51 T CA -1.069 60.949 62.100 -0.138 0.000 0.933 51 T CB 0.706 69.504 68.868 -0.117 0.000 1.943 51 T HN 0.221 8.197 8.240 -0.441 0.000 0.572 52 K N 0.100 120.426 120.400 -0.124 0.000 2.793 52 K HA 0.044 4.316 4.320 -0.080 0.000 0.269 52 K C -1.898 174.672 176.600 -0.049 0.000 1.124 52 K CA -0.684 55.577 56.287 -0.044 0.000 1.074 52 K CB 1.155 33.699 32.500 0.074 0.000 1.322 52 K HN 0.034 8.229 8.250 -0.091 0.000 0.532 53 A N 3.251 126.022 122.820 -0.083 0.000 2.406 53 A HA 0.006 4.296 4.320 -0.049 0.000 0.243 53 A C 0.713 178.285 177.584 -0.020 0.000 1.082 53 A CA 0.268 52.274 52.037 -0.052 0.000 0.786 53 A CB 0.873 19.836 19.000 -0.062 0.000 1.029 53 A HN -0.142 7.925 8.150 -0.138 0.000 0.495 54 I N 0.176 120.737 120.570 -0.015 0.000 2.082 54 I HA -0.309 3.860 4.170 -0.002 0.000 0.221 54 I C -0.827 175.290 176.117 0.000 0.000 1.010 54 I CA 1.953 63.250 61.300 -0.005 0.000 1.322 54 I CB 0.550 38.546 38.000 -0.006 0.000 1.044 54 I HN 0.102 8.300 8.210 -0.019 0.000 0.384 55 I N -6.390 114.180 120.570 -0.001 0.000 3.352 55 I HA -0.036 4.139 4.170 0.009 0.000 0.316 55 I C -0.696 175.422 176.117 0.002 0.000 1.214 55 I CA -0.813 60.490 61.300 0.004 0.000 0.934 55 I CB 2.187 40.190 38.000 0.005 0.000 1.310 55 I HN -0.574 7.634 8.210 -0.004 0.000 0.475 56 S N 1.438 117.141 115.700 0.006 0.000 4.151 56 S HA -0.439 4.035 4.470 0.007 0.000 0.533 56 S C 0.473 175.074 174.600 0.002 0.000 1.753 56 S CA 2.534 60.736 58.200 0.005 0.000 4.124 56 S CB -1.031 62.170 63.200 0.002 0.000 0.941 56 S HN 0.152 8.468 8.310 0.009 0.000 0.454 57 E N 2.640 122.838 120.200 -0.004 0.000 2.197 57 E HA -0.326 4.019 4.350 -0.008 0.000 0.205 57 E C -0.610 175.983 176.600 -0.012 0.000 1.029 57 E CA 1.581 57.975 56.400 -0.010 0.000 0.828 57 E CB 0.319 30.009 29.700 -0.016 0.000 0.737 57 E HN 0.242 8.577 8.360 -0.004 0.022 0.464 58 N N -4.707 113.988 118.700 -0.009 0.000 4.817 58 N HA -0.176 4.570 4.740 0.010 0.000 0.356 58 N C -2.721 172.763 175.510 -0.043 0.000 1.853 58 N CA -0.385 52.662 53.050 -0.005 0.000 2.785 58 N CB -0.145 38.347 38.487 0.008 0.000 0.443 58 N HN -0.672 7.683 8.380 -0.006 0.022 0.727 59 P HA -0.049 4.316 4.420 -0.241 -0.089 0.267 59 P C -1.331 175.823 177.300 -0.242 0.000 1.201 59 P CA 0.637 63.599 63.100 -0.230 0.000 0.775 59 P CB 0.541 32.036 31.700 -0.342 0.000 0.854 60 C N 0.426 119.539 119.300 -0.312 0.000 2.641 60 C HA 0.127 4.498 4.460 -0.148 0.000 0.294 60 C C -0.885 173.963 174.990 -0.236 0.000 1.496 60 C CA -1.808 57.087 59.018 -0.206 0.000 1.672 60 C CB -0.388 27.272 27.740 -0.132 0.000 2.763 60 C HN 0.313 8.312 8.230 -0.384 0.000 0.545 61 I N 1.057 121.431 120.570 -0.327 0.000 3.094 61 I HA -0.291 3.819 4.170 -0.204 -0.063 0.291 61 I C -1.564 174.499 176.117 -0.090 0.000 1.250 61 I CA 1.512 62.714 61.300 -0.163 0.000 1.401 61 I CB 0.890 38.993 38.000 0.171 0.000 1.343 61 I HN -0.562 7.353 8.210 -0.394 0.058 0.599 62 K N 5.145 125.510 120.400 -0.059 0.000 2.658 62 K HA 0.238 4.178 4.320 -0.633 0.000 0.293 62 K C -2.485 173.990 176.600 -0.208 0.000 1.026 62 K CA -1.184 54.940 56.287 -0.273 0.000 0.871 62 K CB 3.698 36.181 32.500 -0.029 0.000 1.524 62 K HN 1.025 9.194 8.250 0.094 0.137 0.400 63 H N -1.903 117.193 119.070 0.043 0.000 2.985 63 H HA 0.934 5.178 4.556 -0.650 -0.078 0.360 63 H C -1.036 174.293 175.328 0.002 0.000 1.221 63 H CA -1.919 53.991 56.048 -0.231 0.000 1.121 63 H CB 3.716 33.408 29.762 -0.117 0.000 1.854 63 H HN 0.191 8.227 8.280 -0.406 0.000 0.551 64 Y N -4.857 115.482 120.300 0.065 0.000 2.597 64 Y HA 0.288 4.843 4.550 0.010 0.000 0.340 64 Y C -1.724 174.191 175.900 0.025 0.000 1.097 64 Y CA -2.426 55.667 58.100 -0.011 0.000 1.037 64 Y CB 2.631 41.015 38.460 -0.128 0.000 1.305 64 Y HN 1.172 9.000 8.280 -0.530 0.134 0.463 65 H N 2.837 121.931 119.070 0.041 0.000 2.597 65 H HA 0.159 4.811 4.556 -0.059 -0.131 0.303 65 H C -0.789 174.473 175.328 -0.109 0.000 1.057 65 H CA -1.365 54.651 56.048 -0.052 0.000 1.261 65 H CB 1.337 31.059 29.762 -0.067 0.000 1.397 65 H HN 0.336 8.753 8.280 0.229 0.000 0.461 66 I N 8.932 129.293 120.570 -0.348 0.000 2.755 66 I HA -0.192 3.887 4.170 -0.196 -0.026 0.303 66 I C -0.709 175.095 176.117 -0.521 0.000 1.168 66 I CA -2.137 58.980 61.300 -0.305 0.000 1.588 66 I CB -2.833 35.085 38.000 -0.136 0.000 1.509 66 I HN 1.028 8.986 8.210 -0.261 0.095 0.734 67 K N 7.601 127.550 120.400 -0.753 0.000 2.484 67 K HA -0.191 3.735 4.320 -0.657 0.000 0.280 67 K C -0.523 175.762 176.600 -0.525 0.000 1.013 67 K CA 0.786 56.444 56.287 -1.048 0.000 1.029 67 K CB 0.273 31.387 32.500 -2.311 0.000 0.902 67 K HN 0.882 8.623 8.250 -0.719 0.077 0.481 68 E N 1.568 121.738 120.200 -0.050 0.000 2.222 68 E HA 0.649 5.431 4.350 0.419 -0.181 0.272 68 E C -0.008 176.805 176.600 0.355 0.000 0.982 68 E CA -0.865 55.696 56.400 0.268 0.000 0.842 68 E CB 2.470 32.278 29.700 0.181 0.000 1.144 68 E HN 0.112 8.398 8.360 -0.123 0.000 0.397 69 T N 2.104 116.826 114.554 0.280 0.000 2.586 69 T HA 0.180 4.631 4.350 0.167 0.000 0.224 69 T C -0.808 173.945 174.700 0.088 0.000 0.878 69 T CA -1.552 60.639 62.100 0.152 0.000 1.153 69 T CB 1.866 70.754 68.868 0.033 0.000 1.777 69 T HN 0.146 8.444 8.240 0.268 0.104 0.522 70 N N -0.151 118.569 118.700 0.033 0.000 2.651 70 N HA 0.108 4.871 4.740 0.039 0.000 0.277 70 N C -1.805 173.703 175.510 -0.005 0.000 1.787 70 N CA -0.095 52.968 53.050 0.023 0.000 0.818 70 N CB 0.872 39.372 38.487 0.021 0.000 1.316 70 N HN 0.089 8.470 8.380 0.003 0.000 0.503 71 D N 1.752 122.142 120.400 -0.017 0.000 2.697 71 D HA 0.220 4.841 4.640 -0.033 0.000 0.214 71 D C -2.040 174.241 176.300 -0.031 0.000 1.252 71 D CA -1.349 52.629 54.000 -0.038 0.000 1.090 71 D CB 2.943 43.699 40.800 -0.073 0.000 1.203 71 D HN -0.140 8.224 8.370 -0.009 0.000 0.626 72 S N -1.461 114.212 115.700 -0.046 0.000 2.388 72 S HA 0.173 4.622 4.470 -0.035 0.000 0.279 72 S C -2.001 172.574 174.600 -0.041 0.000 0.987 72 S CA -0.427 57.752 58.200 -0.035 0.000 0.993 72 S CB 0.652 63.842 63.200 -0.017 0.000 1.207 72 S HN -0.188 8.085 8.310 -0.062 0.000 0.425 73 P HA 0.100 4.495 4.420 -0.042 0.000 0.214 73 P C -1.043 176.194 177.300 -0.105 0.000 1.163 73 P CA 0.466 63.533 63.100 -0.055 0.000 0.881 73 P CB 0.804 32.486 31.700 -0.030 0.000 0.775 74 K N -2.135 118.182 120.400 -0.137 0.000 4.546 74 K HA -0.404 3.822 4.320 -0.250 -0.056 0.278 74 K C -0.767 175.744 176.600 -0.148 0.000 0.746 74 K CA 1.206 57.369 56.287 -0.207 0.000 0.826 74 K CB -1.118 31.225 32.500 -0.263 0.000 1.996 74 K HN 0.314 8.495 8.250 -0.116 0.000 0.387 75 R N -1.679 118.685 120.500 -0.227 0.000 2.316 75 R HA 0.087 4.441 4.340 0.023 0.000 0.201 75 R C -1.236 175.202 176.300 0.230 0.000 0.888 75 R CA -0.178 55.845 56.100 -0.128 0.000 1.041 75 R CB 2.023 32.129 30.300 -0.324 0.000 1.115 75 R HN 0.201 8.141 8.270 -0.353 0.119 0.559 76 Y N -3.755 116.670 120.300 0.210 0.000 2.512 76 Y HA 0.911 5.675 4.550 0.153 -0.122 0.348 76 Y C -1.376 174.749 175.900 0.375 0.000 0.990 76 Y CA -4.046 54.186 58.100 0.220 0.000 1.033 76 Y CB 2.728 41.282 38.460 0.157 0.000 1.259 76 Y HN 0.321 8.367 8.280 -0.214 0.105 0.461 77 Y N -4.165 116.296 120.300 0.268 0.000 2.482 77 Y HA 0.873 5.852 4.550 0.459 -0.153 0.334 77 Y C -1.868 174.127 175.900 0.158 0.000 1.091 77 Y CA -2.043 56.209 58.100 0.253 0.000 1.027 77 Y CB 2.541 41.065 38.460 0.107 0.000 1.306 77 Y HN 1.268 9.412 8.280 0.012 0.143 0.446 78 V N -3.541 116.462 119.914 0.149 0.000 3.444 78 V HA 0.471 4.676 4.120 -0.134 -0.165 0.308 78 V C -1.186 174.837 176.094 -0.118 0.000 1.371 78 V CA -1.382 60.848 62.300 -0.116 0.000 1.141 78 V CB 0.411 32.032 31.823 -0.336 0.000 1.037 78 V HN 0.091 8.515 8.190 0.391 0.000 0.433 79 A N 0.399 123.313 122.820 0.156 0.000 4.238 79 A HA 0.312 4.648 4.320 0.027 0.000 0.196 79 A C -2.281 175.561 177.584 0.429 0.000 0.732 79 A CA -0.451 51.688 52.037 0.171 0.000 0.721 79 A CB 1.966 20.900 19.000 -0.110 0.000 1.642 79 A HN -0.569 7.744 8.150 0.410 0.083 0.861 80 E N -1.414 119.022 120.200 0.395 0.000 3.786 80 E HA 0.127 4.573 4.350 0.159 0.000 0.215 80 E C -1.353 175.281 176.600 0.057 0.000 1.188 80 E CA -0.426 56.090 56.400 0.194 0.000 1.248 80 E CB 0.491 30.265 29.700 0.124 0.000 1.260 80 E HN 0.049 8.710 8.360 0.502 0.000 0.426 81 K N -0.550 119.848 120.400 -0.003 0.000 1.017 81 K HA -0.066 4.077 4.320 -0.295 0.000 0.067 81 K C -1.972 174.388 176.600 -0.399 0.000 2.385 81 K CA 0.969 57.098 56.287 -0.262 0.000 0.960 81 K CB -0.430 31.870 32.500 -0.332 0.000 2.650 81 K HN -0.074 8.257 8.250 0.135 0.000 0.312 82 Y N 1.193 121.392 120.300 -0.169 0.000 2.568 82 Y HA 0.091 4.225 4.550 -0.692 0.000 0.338 82 Y C -1.834 173.766 175.900 -0.500 0.000 1.245 82 Y CA -2.236 55.687 58.100 -0.294 0.000 1.667 82 Y CB -1.987 36.671 38.460 0.329 0.000 1.568 82 Y HN -0.321 8.295 8.280 0.561 0.000 0.471 83 V N 1.202 120.508 119.914 -1.013 0.000 2.417 83 V HA 0.712 4.945 4.120 -0.059 -0.148 0.291 83 V C -1.185 174.241 176.094 -1.114 0.000 1.024 83 V CA -2.301 59.608 62.300 -0.651 0.000 0.861 83 V CB 0.834 32.424 31.823 -0.388 0.000 0.985 83 V HN -0.383 7.114 8.190 -1.108 0.029 0.436 84 F N 5.370 125.287 119.950 -0.054 0.000 2.645 84 F HA 0.264 4.698 4.527 -0.156 0.000 0.310 84 F C -1.350 174.156 175.800 -0.490 0.000 1.102 84 F CA -1.647 56.251 58.000 -0.169 0.000 0.952 84 F CB 3.496 42.445 39.000 -0.085 0.000 1.326 84 F HN 1.108 9.405 8.300 0.184 0.114 0.456 85 D N 0.806 121.017 120.400 -0.314 0.000 2.561 85 D HA -0.034 3.644 4.640 -1.604 0.000 0.232 85 D C -1.641 174.411 176.300 -0.414 0.000 1.198 85 D CA 0.036 53.606 54.000 -0.716 0.000 0.826 85 D CB -0.553 40.086 40.800 -0.268 0.000 0.992 85 D HN 0.261 8.583 8.370 -0.080 0.000 0.490 86 S N -2.135 113.461 115.700 -0.174 0.000 2.592 86 S HA 0.104 4.839 4.470 0.441 0.000 0.151 86 S C -0.010 174.790 174.600 0.334 0.000 1.280 86 S CA -0.072 58.277 58.200 0.249 0.000 1.187 86 S CB 0.757 64.059 63.200 0.170 0.000 1.471 86 S HN -0.539 7.531 8.310 -0.211 0.114 0.409 87 I N 5.714 126.679 120.570 0.657 0.000 2.161 87 I HA -0.439 3.977 4.170 0.410 0.000 0.246 87 I C -0.975 175.188 176.117 0.077 0.000 1.048 87 I CA 6.126 67.644 61.300 0.364 0.000 1.314 87 I CB -1.394 36.728 38.000 0.203 0.000 1.014 87 I HN 0.684 9.583 8.210 1.149 0.000 0.418 88 P HA -0.221 4.123 4.420 -0.127 0.000 0.214 88 P C 1.352 178.602 177.300 -0.084 0.000 1.163 88 P CA 3.088 66.132 63.100 -0.092 0.000 0.883 88 P CB -0.875 30.419 31.700 -0.676 0.000 0.788 89 L N -2.245 118.986 121.223 0.014 0.000 2.012 89 L HA -0.238 4.121 4.340 0.031 0.000 0.210 89 L C 1.634 178.380 176.870 -0.205 0.000 1.073 89 L CA 3.190 58.023 54.840 -0.013 0.000 0.748 89 L CB -1.458 40.633 42.059 0.053 0.000 0.891 89 L HN -0.128 8.072 8.230 0.083 0.080 0.431 90 L N -0.536 120.500 121.223 -0.312 0.000 2.043 90 L HA -0.437 2.823 4.340 -1.800 0.000 0.212 90 L C 1.974 178.748 176.870 -0.160 0.000 1.075 90 L CA 3.447 57.899 54.840 -0.648 0.000 0.752 90 L CB -0.324 41.704 42.059 -0.051 0.000 0.891 90 L HN 0.613 8.587 8.230 -0.104 0.194 0.432 91 I N -1.260 119.189 120.570 -0.200 0.000 2.163 91 I HA -0.396 3.605 4.170 -0.281 0.000 0.243 91 I C 2.113 178.114 176.117 -0.193 0.000 1.085 91 I CA 1.849 62.919 61.300 -0.382 0.000 1.347 91 I CB -1.324 36.047 38.000 -1.049 0.000 1.044 91 I HN 0.674 8.509 8.210 -0.248 0.226 0.408 92 Q N -0.702 119.026 119.800 -0.121 0.000 2.124 92 Q HA -0.351 4.021 4.340 0.053 0.000 0.202 92 Q C 2.192 178.231 176.000 0.065 0.000 0.977 92 Q CA 3.021 58.836 55.803 0.019 0.000 0.850 92 Q CB 0.192 28.963 28.738 0.054 0.000 0.901 92 Q HN 0.457 8.420 8.270 -0.146 0.219 0.429 93 Y N 1.939 122.102 120.300 -0.229 0.000 2.200 93 Y HA -0.424 4.059 4.550 -0.112 0.000 0.290 93 Y C 1.743 177.444 175.900 -0.332 0.000 1.137 93 Y CA 3.326 61.221 58.100 -0.343 0.000 1.163 93 Y CB 0.332 38.286 38.460 -0.844 0.000 0.988 93 Y HN 0.698 8.653 8.280 -0.132 0.246 0.518 94 H N -3.601 115.525 119.070 0.093 0.000 2.682 94 H HA -0.083 4.549 4.556 0.128 0.000 0.293 94 H C -0.084 175.253 175.328 0.014 0.000 1.080 94 H CA 1.660 57.734 56.048 0.044 0.000 1.189 94 H CB -1.468 28.258 29.762 -0.060 0.000 1.311 94 H HN 0.710 8.709 8.280 -0.135 0.200 0.599 95 Q N -1.544 118.305 119.800 0.082 0.000 2.353 95 Q HA 0.007 4.523 4.340 0.125 -0.100 0.226 95 Q C -0.736 175.324 176.000 0.102 0.000 0.741 95 Q CA 0.604 56.477 55.803 0.116 0.000 0.934 95 Q CB 2.613 31.452 28.738 0.168 0.000 1.292 95 Q HN -0.585 7.550 8.270 0.024 0.149 0.481 96 Y N -1.089 119.173 120.300 -0.063 0.000 2.607 96 Y HA 0.213 4.734 4.550 -0.049 0.000 0.266 96 Y C -1.491 174.297 175.900 -0.187 0.000 1.178 96 Y CA -0.327 57.717 58.100 -0.093 0.000 1.226 96 Y CB 0.544 38.954 38.460 -0.083 0.000 1.144 96 Y HN 0.040 8.271 8.280 0.102 0.110 0.528 97 N N -0.475 117.906 118.700 -0.533 0.000 3.479 97 N HA 0.181 4.470 4.740 -0.751 0.000 0.336 97 N C 0.473 175.827 175.510 -0.259 0.000 1.623 97 N CA -0.460 52.189 53.050 -0.668 0.000 0.759 97 N CB 2.627 40.385 38.487 -1.214 0.000 2.016 97 N HN -0.759 7.380 8.380 -0.266 0.081 0.637 98 G N -0.678 108.037 108.800 -0.142 0.000 2.701 98 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.215 98 G HA3 -0.253 3.775 3.960 0.113 0.000 0.215 98 G C -0.291 174.682 174.900 0.121 0.000 1.297 98 G CA 1.291 46.415 45.100 0.039 0.000 0.807 98 G HN 0.420 8.576 8.290 -0.223 0.000 0.608 99 G N -2.114 106.872 108.800 0.309 0.000 2.733 99 G HA2 -0.202 3.842 3.960 0.140 0.000 0.686 99 G HA3 -0.202 3.819 3.960 0.102 0.000 0.686 99 G C -0.673 174.252 174.900 0.041 0.000 1.373 99 G CA -0.212 44.985 45.100 0.162 0.000 0.838 99 G HN -0.577 8.061 8.290 0.581 0.000 0.588 100 G N -0.945 107.745 108.800 -0.182 0.000 3.581 100 G HA2 0.101 4.031 3.960 -0.049 0.000 0.248 100 G HA3 0.101 3.962 3.960 -0.165 0.000 0.248 100 G C -0.788 173.966 174.900 -0.243 0.000 1.037 100 G CA 0.134 45.139 45.100 -0.158 0.000 0.902 100 G HN 0.387 8.492 8.290 -0.308 0.000 0.512 101 L N -2.808 118.197 121.223 -0.363 0.000 2.365 101 L HA 0.421 4.522 4.340 -0.398 0.000 0.267 101 L C 0.187 176.943 176.870 -0.190 0.000 1.033 101 L CA -2.132 52.421 54.840 -0.479 0.000 0.802 101 L CB 0.767 42.022 42.059 -1.341 0.000 1.267 101 L HN -0.803 7.221 8.230 -0.343 0.000 0.457 102 V N 1.572 121.442 119.914 -0.074 0.000 3.036 102 V HA -0.299 3.810 4.120 -0.019 0.000 0.283 102 V C -0.397 175.724 176.094 0.046 0.000 1.064 102 V CA 1.778 64.091 62.300 0.021 0.000 1.222 102 V CB 0.372 32.252 31.823 0.094 0.000 0.785 102 V HN 0.135 8.273 8.190 -0.086 0.000 0.433 103 T N 5.068 119.629 114.554 0.013 0.000 3.515 103 T HA -0.416 3.944 4.350 0.017 0.000 0.372 103 T C -0.339 174.405 174.700 0.073 0.000 0.765 103 T CA 0.399 62.519 62.100 0.032 0.000 1.846 103 T CB -0.684 68.203 68.868 0.031 0.000 1.804 103 T HN 0.227 8.460 8.240 -0.011 0.000 0.675 104 R N -5.224 115.312 120.500 0.060 0.000 3.309 104 R HA -0.520 3.853 4.340 0.056 0.000 0.660 104 R C -0.422 176.001 176.300 0.205 0.000 0.248 104 R CA 1.185 57.347 56.100 0.103 0.000 2.024 104 R CB -1.047 29.310 30.300 0.095 0.000 0.815 104 R HN 0.335 8.442 8.270 0.006 0.167 0.641 105 L N -0.882 120.474 121.223 0.222 0.000 2.516 105 L HA -0.310 4.351 4.340 0.536 0.000 0.288 105 L C 0.426 177.568 176.870 0.454 0.000 1.246 105 L CA 1.690 56.731 54.840 0.336 0.000 0.844 105 L CB -0.256 41.716 42.059 -0.145 0.000 1.106 105 L HN 0.291 8.559 8.230 0.186 0.074 0.509 106 R N 0.209 121.080 120.500 0.619 0.000 4.897 106 R HA 0.104 4.605 4.340 0.268 0.000 0.090 106 R C -1.099 175.212 176.300 0.018 0.000 0.661 106 R CA 0.557 56.816 56.100 0.264 0.000 1.205 106 R CB 2.775 33.181 30.300 0.177 0.000 1.492 106 R HN -0.187 8.643 8.270 0.935 0.000 0.398 107 Y N 2.224 122.232 120.300 -0.487 0.000 2.328 107 Y HA 0.444 4.746 4.550 -0.414 0.000 0.336 107 Y C -2.685 172.490 175.900 -1.209 0.000 0.960 107 Y CA -2.996 54.745 58.100 -0.597 0.000 1.134 107 Y CB 2.963 41.278 38.460 -0.243 0.000 1.166 107 Y HN 0.508 8.514 8.280 -0.160 0.178 0.464 108 P HA 0.206 4.293 4.420 -0.901 -0.207 0.268 108 P C -1.438 175.550 177.300 -0.520 0.000 1.541 108 P CA -0.774 61.852 63.100 -0.790 0.000 1.093 108 P CB -0.137 31.687 31.700 0.206 0.000 1.551 109 V N 3.232 122.958 119.914 -0.313 0.000 3.570 109 V HA -0.002 3.992 4.120 -0.211 0.000 0.293 109 V C -0.897 175.186 176.094 -0.019 0.000 1.237 109 V CA -1.612 60.609 62.300 -0.131 0.000 1.226 109 V CB -0.127 31.693 31.823 -0.005 0.000 1.028 109 V HN -0.090 8.061 8.190 -0.270 -0.122 0.430 110 C N -2.129 117.194 119.300 0.038 0.000 1.764 110 C HA -0.387 4.148 4.460 0.126 0.000 0.445 110 C C 1.033 176.032 174.990 0.016 0.000 1.474 110 C CA 0.370 59.431 59.018 0.072 0.000 1.548 110 C CB -1.405 26.369 27.740 0.057 0.000 2.877 110 C HN -0.538 7.586 8.230 0.048 0.134 0.612 111 G N 0.000 108.812 108.800 0.020 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 111 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 111 G HN 0.000 8.315 8.290 0.041 0.000 0.925