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 1v32_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKRF EFVGWGSRQL IEFLHSLGKD TSEMISRYDV SDTIAKYISK DATA SEQUENCE EGLLDPSNKK KVVCDKRLVL LFGTRTIFRM KVYDLLEKHY KENQDSGPSS DATA SEQUENCE G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.794 116.492 115.700 -0.004 0.000 2.240 2 S HA 0.229 4.697 4.470 -0.003 0.000 0.234 2 S C -1.726 172.873 174.600 -0.001 0.000 0.850 2 S CA -0.290 57.909 58.200 -0.003 0.000 1.015 2 S CB 0.234 63.433 63.200 -0.002 0.000 1.268 2 S HN 0.447 8.755 8.310 -0.003 0.000 0.384 3 S N 2.486 118.185 115.700 -0.002 0.000 2.607 3 S HA 0.426 4.897 4.470 0.001 0.000 0.273 3 S C 0.011 174.611 174.600 -0.000 0.000 1.148 3 S CA -0.528 57.672 58.200 -0.000 0.000 0.833 3 S CB 1.567 64.767 63.200 -0.000 0.000 1.130 3 S HN 0.467 8.775 8.310 -0.003 0.000 0.470 4 G N 1.291 110.092 108.800 0.002 0.000 2.393 4 G HA2 0.046 4.007 3.960 0.003 0.000 0.268 4 G HA3 0.046 4.009 3.960 0.005 0.000 0.268 4 G C -1.026 173.875 174.900 0.002 0.000 1.472 4 G CA 0.768 45.870 45.100 0.003 0.000 1.059 4 G HN 0.462 8.755 8.290 0.004 0.000 0.555 5 S N -3.524 112.179 115.700 0.005 0.000 4.257 5 S HA 0.121 4.592 4.470 0.002 0.000 0.208 5 S C -0.753 173.853 174.600 0.011 0.000 1.152 5 S CA 0.463 58.666 58.200 0.004 0.000 1.110 5 S CB 0.834 64.034 63.200 0.001 0.000 1.434 5 S HN 0.176 8.490 8.310 0.007 0.000 0.509 6 S N 0.214 115.922 115.700 0.013 0.000 2.658 6 S HA 0.109 4.591 4.470 0.020 0.000 0.312 6 S C -1.217 173.396 174.600 0.021 0.000 1.006 6 S CA 0.293 58.505 58.200 0.019 0.000 0.855 6 S CB 1.233 64.446 63.200 0.022 0.000 1.053 6 S HN -0.248 8.069 8.310 0.011 0.000 0.455 7 G N 0.017 108.832 108.800 0.025 0.000 2.666 7 G HA2 0.165 4.141 3.960 0.026 0.000 0.303 7 G HA3 0.165 4.137 3.960 0.020 0.000 0.303 7 G C -0.787 174.137 174.900 0.039 0.000 1.412 7 G CA 0.309 45.424 45.100 0.026 0.000 0.979 7 G HN 0.028 8.333 8.290 0.024 0.000 0.507 8 K N 0.110 120.541 120.400 0.052 0.000 5.420 8 K HA -0.198 4.175 4.320 0.088 0.000 0.407 8 K C -0.355 176.324 176.600 0.132 0.000 1.074 8 K CA 0.252 56.590 56.287 0.086 0.000 1.247 8 K CB -0.121 32.421 32.500 0.070 0.000 1.725 8 K HN 0.152 8.429 8.250 0.045 0.000 0.408 9 R N 0.244 120.818 120.500 0.123 0.000 2.590 9 R HA 0.008 4.426 4.340 0.130 0.000 0.274 9 R C -1.148 175.298 176.300 0.245 0.000 1.061 9 R CA 0.256 56.438 56.100 0.138 0.000 1.081 9 R CB 0.436 30.779 30.300 0.071 0.000 0.984 9 R HN -0.162 8.161 8.270 0.089 0.000 0.448 10 F N 2.548 122.511 119.950 0.023 0.000 2.692 10 F HA 0.112 4.656 4.527 0.028 0.000 0.320 10 F C -1.122 174.713 175.800 0.058 0.000 1.123 10 F CA -1.357 56.663 58.000 0.033 0.000 0.961 10 F CB 3.202 42.220 39.000 0.030 0.000 1.383 10 F HN 0.063 8.514 8.300 0.252 0.000 0.483 11 E N 0.205 120.418 120.200 0.022 0.000 2.534 11 E HA -0.103 4.289 4.350 0.069 0.000 0.264 11 E C -0.004 176.805 176.600 0.349 0.000 0.981 11 E CA 1.338 57.822 56.400 0.140 0.000 0.948 11 E CB 0.111 29.874 29.700 0.105 0.000 0.934 11 E HN -0.025 8.087 8.360 -0.412 0.000 0.459 12 F N -0.700 119.248 119.950 -0.003 0.000 2.170 12 F HA -0.347 4.151 4.527 -0.048 0.000 0.315 12 F C -0.195 175.581 175.800 -0.040 0.000 0.130 12 F CA 2.065 60.048 58.000 -0.029 0.000 0.904 12 F CB -0.122 38.868 39.000 -0.017 0.000 4.095 12 F HN 0.215 8.685 8.300 0.284 0.000 0.165 13 V N 2.468 122.407 119.914 0.042 0.000 2.462 13 V HA 0.273 4.404 4.120 0.019 0.000 0.257 13 V C -1.023 174.990 176.094 -0.135 0.000 0.944 13 V CA -1.588 60.682 62.300 -0.050 0.000 0.903 13 V CB 0.280 32.029 31.823 -0.125 0.000 1.128 13 V HN 0.059 8.241 8.190 -0.014 0.000 0.486 14 G N 6.559 115.343 108.800 -0.028 0.000 2.938 14 G HA2 -0.179 3.800 3.960 0.033 0.000 0.234 14 G HA3 -0.179 3.642 3.960 -0.231 0.000 0.234 14 G C -0.875 174.059 174.900 0.058 0.000 1.707 14 G CA 0.394 45.460 45.100 -0.057 0.000 1.299 14 G HN -0.364 7.968 8.290 0.071 0.000 0.515 15 W N 1.649 122.980 121.300 0.053 0.000 2.893 15 W HA 0.323 4.995 4.660 0.020 0.000 0.253 15 W C -1.059 175.513 176.519 0.089 0.000 1.171 15 W CA -1.175 56.184 57.345 0.023 0.000 1.480 15 W CB 1.060 30.501 29.460 -0.031 0.000 0.963 15 W HN -0.028 7.586 8.180 -0.943 0.000 0.637 16 G N -2.387 106.161 108.800 -0.420 0.000 2.509 16 G HA2 0.091 4.163 3.960 0.187 0.000 0.328 16 G HA3 0.091 3.553 3.960 -0.829 0.000 0.328 16 G C -1.748 172.957 174.900 -0.324 0.000 1.194 16 G CA -2.176 42.734 45.100 -0.316 0.000 0.967 16 G HN -0.437 6.973 8.290 -1.466 0.000 0.488 17 S N -1.257 114.128 115.700 -0.526 0.000 2.576 17 S HA 0.009 3.678 4.470 -1.335 0.000 0.276 17 S C 1.569 175.894 174.600 -0.458 0.000 1.339 17 S CA -1.417 56.257 58.200 -0.877 0.000 1.039 17 S CB 1.470 64.202 63.200 -0.779 0.000 0.902 17 S HN 0.256 8.423 8.310 -0.239 0.000 0.516 18 R N 5.971 126.241 120.500 -0.384 0.000 2.134 18 R HA -0.450 3.725 4.340 -0.276 0.000 0.248 18 R C 2.085 178.262 176.300 -0.206 0.000 1.143 18 R CA 4.749 60.697 56.100 -0.254 0.000 0.957 18 R CB -0.070 30.128 30.300 -0.171 0.000 0.867 18 R HN 0.734 8.751 8.270 -0.421 0.000 0.441 19 Q N -2.419 117.286 119.800 -0.159 0.000 2.047 19 Q HA -0.437 3.847 4.340 -0.093 0.000 0.211 19 Q C 2.164 178.029 176.000 -0.225 0.000 1.005 19 Q CA 2.950 58.678 55.803 -0.124 0.000 0.866 19 Q CB -0.501 28.258 28.738 0.035 0.000 0.938 19 Q HN -0.043 8.138 8.270 -0.156 -0.005 0.414 20 L N -1.240 119.783 121.223 -0.333 0.000 2.017 20 L HA -0.277 3.815 4.340 -0.413 0.000 0.208 20 L C 1.697 178.456 176.870 -0.186 0.000 1.073 20 L CA 2.818 57.461 54.840 -0.329 0.000 0.745 20 L CB -0.298 41.577 42.059 -0.306 0.000 0.894 20 L HN -0.450 7.619 8.230 -0.268 0.000 0.432 21 I N -0.983 119.385 120.570 -0.337 0.000 2.039 21 I HA -0.620 3.241 4.170 -0.515 0.000 0.233 21 I C 2.127 178.049 176.117 -0.326 0.000 1.040 21 I CA 3.668 64.697 61.300 -0.453 0.000 1.308 21 I CB -1.826 35.845 38.000 -0.549 0.000 1.035 21 I HN 0.499 8.315 8.210 -0.379 0.167 0.392 22 E N 0.056 120.138 120.200 -0.196 0.000 2.113 22 E HA -0.444 3.934 4.350 0.047 0.000 0.210 22 E C 2.573 179.158 176.600 -0.025 0.000 1.040 22 E CA 3.415 59.788 56.400 -0.045 0.000 0.847 22 E CB -0.214 29.471 29.700 -0.024 0.000 0.755 22 E HN 0.317 8.453 8.360 -0.196 0.106 0.459 23 F N -0.575 119.259 119.950 -0.194 0.000 2.115 23 F HA -0.370 4.034 4.527 -0.205 0.000 0.300 23 F C 1.540 177.224 175.800 -0.194 0.000 1.092 23 F CA 3.619 61.485 58.000 -0.224 0.000 1.245 23 F CB 0.009 38.827 39.000 -0.303 0.000 0.995 23 F HN -0.274 8.072 8.300 0.059 -0.011 0.481 24 L N -2.118 119.039 121.223 -0.110 0.000 2.109 24 L HA -0.542 3.611 4.340 -0.312 0.000 0.207 24 L C 1.722 178.529 176.870 -0.105 0.000 1.086 24 L CA 3.063 57.812 54.840 -0.151 0.000 0.760 24 L CB -0.527 41.540 42.059 0.015 0.000 0.910 24 L HN -0.019 8.127 8.230 0.027 0.100 0.437 25 H N 0.624 119.620 119.070 -0.123 0.000 2.290 25 H HA -0.326 4.346 4.556 -0.070 -0.159 0.298 25 H C 2.857 178.107 175.328 -0.131 0.000 1.087 25 H CA 3.031 59.019 56.048 -0.101 0.000 1.291 25 H CB 0.284 29.996 29.762 -0.083 0.000 1.369 25 H HN 0.578 8.595 8.280 -0.084 0.212 0.492 26 S N -1.241 114.435 115.700 -0.041 0.000 2.365 26 S HA -0.361 4.069 4.470 -0.066 0.000 0.221 26 S C 1.942 176.447 174.600 -0.158 0.000 1.037 26 S CA 3.559 61.691 58.200 -0.113 0.000 1.060 26 S CB 0.115 63.220 63.200 -0.158 0.000 0.974 26 S HN 0.097 8.271 8.310 -0.052 0.106 0.427 27 L N -2.498 118.544 121.223 -0.301 0.000 2.151 27 L HA -0.288 3.909 4.340 -0.237 0.000 0.215 27 L C 1.207 178.001 176.870 -0.125 0.000 1.084 27 L CA 1.933 56.606 54.840 -0.279 0.000 0.764 27 L CB 0.305 42.084 42.059 -0.467 0.000 0.891 27 L HN -0.511 7.440 8.230 -0.465 0.000 0.435 28 G N -5.640 103.110 108.800 -0.083 0.000 2.148 28 G HA2 -0.331 3.687 3.960 -0.016 0.000 0.157 28 G HA3 -0.331 3.613 3.960 -0.026 0.000 0.157 28 G C -0.758 174.150 174.900 0.014 0.000 1.012 28 G CA -0.697 44.388 45.100 -0.025 0.000 0.677 28 G HN -0.526 7.576 8.290 -0.088 0.135 0.506 29 K N 0.640 121.051 120.400 0.019 0.000 2.322 29 K HA -0.032 4.324 4.320 0.060 0.000 0.283 29 K C -0.874 175.807 176.600 0.136 0.000 1.042 29 K CA -0.245 56.081 56.287 0.065 0.000 0.958 29 K CB 0.649 33.182 32.500 0.055 0.000 0.984 29 K HN 0.157 8.296 8.250 -0.025 0.097 0.473 30 D N 3.971 124.450 120.400 0.132 0.000 2.453 30 D HA 0.048 4.805 4.640 0.196 0.000 0.223 30 D C 0.580 176.999 176.300 0.198 0.000 1.183 30 D CA -1.284 52.813 54.000 0.161 0.000 0.933 30 D CB -0.145 40.722 40.800 0.111 0.000 1.038 30 D HN 0.280 8.713 8.370 0.105 0.000 0.513 31 T N 5.633 120.320 114.554 0.221 0.000 4.492 31 T HA -0.027 4.576 4.350 0.422 0.000 0.222 31 T C -0.010 174.879 174.700 0.315 0.000 0.836 31 T CA 0.028 62.288 62.100 0.267 0.000 0.900 31 T CB -1.895 66.936 68.868 -0.062 0.000 1.399 31 T HN 0.098 8.483 8.240 0.241 0.000 0.877 32 S N 2.841 118.702 115.700 0.268 0.000 2.315 32 S HA -0.072 4.521 4.470 0.204 0.000 0.211 32 S C 0.348 175.093 174.600 0.243 0.000 1.029 32 S CA 1.842 60.170 58.200 0.214 0.000 0.956 32 S CB 1.153 64.433 63.200 0.134 0.000 0.918 32 S HN 0.401 8.776 8.310 0.225 0.070 0.470 33 E N 0.039 120.329 120.200 0.150 0.000 2.191 33 E HA 0.102 4.499 4.350 0.077 0.000 0.274 33 E C -1.446 175.027 176.600 -0.212 0.000 0.948 33 E CA -1.201 55.216 56.400 0.029 0.000 0.802 33 E CB 1.303 31.000 29.700 -0.006 0.000 1.137 33 E HN -0.028 8.403 8.360 0.120 0.000 0.397 34 M N 3.426 122.704 119.600 -0.538 0.000 2.453 34 M HA -0.240 2.503 4.480 -2.894 0.000 0.420 34 M C -1.110 174.738 176.300 -0.752 0.000 1.649 34 M CA 0.688 55.252 55.300 -1.226 0.000 0.937 34 M CB 0.049 32.249 32.600 -0.666 0.000 2.111 34 M HN 0.167 8.268 8.290 -0.315 0.000 0.497 35 I N 5.040 125.055 120.570 -0.925 0.000 2.612 35 I HA 0.064 4.127 4.170 -0.178 0.000 0.295 35 I C 0.306 176.360 176.117 -0.104 0.000 1.011 35 I CA -0.973 60.151 61.300 -0.293 0.000 1.326 35 I CB 1.265 39.239 38.000 -0.044 0.000 1.427 35 I HN -0.149 6.973 8.210 -1.814 0.000 0.537 36 S N 4.248 119.948 115.700 -0.001 0.000 2.528 36 S HA 0.045 4.510 4.470 -0.008 0.000 0.277 36 S C 0.656 175.303 174.600 0.078 0.000 1.297 36 S CA -0.212 58.008 58.200 0.035 0.000 1.052 36 S CB 0.689 63.922 63.200 0.055 0.000 0.917 36 S HN 0.495 8.810 8.310 0.008 0.000 0.492 37 R N 7.254 127.701 120.500 -0.089 0.000 2.115 37 R HA -0.437 3.726 4.340 -0.295 0.000 0.239 37 R C 1.486 177.888 176.300 0.170 0.000 1.133 37 R CA 4.345 60.340 56.100 -0.176 0.000 0.935 37 R CB -0.280 29.769 30.300 -0.418 0.000 0.853 37 R HN 0.706 8.865 8.270 -0.185 0.000 0.433 38 Y N -2.504 117.903 120.300 0.179 0.000 2.132 38 Y HA -0.422 4.267 4.550 0.232 0.000 0.280 38 Y C 1.998 177.972 175.900 0.123 0.000 1.193 38 Y CA 3.246 61.449 58.100 0.172 0.000 1.157 38 Y CB -0.527 37.987 38.460 0.091 0.000 0.966 38 Y HN 0.079 8.636 8.280 0.463 0.000 0.511 39 D N -1.995 118.575 120.400 0.284 0.000 2.081 39 D HA -0.322 4.447 4.640 0.216 0.000 0.194 39 D C 2.116 178.526 176.300 0.183 0.000 0.986 39 D CA 3.306 57.430 54.000 0.208 0.000 0.837 39 D CB -0.161 40.742 40.800 0.171 0.000 0.985 39 D HN -0.501 7.932 8.370 0.277 0.103 0.448 40 V N -0.252 119.794 119.914 0.220 0.000 2.277 40 V HA -0.534 3.740 4.120 0.258 0.000 0.253 40 V C 2.566 178.792 176.094 0.219 0.000 1.067 40 V CA 3.798 66.255 62.300 0.261 0.000 1.047 40 V CB -0.681 31.366 31.823 0.373 0.000 0.649 40 V HN -0.447 7.883 8.190 0.234 0.000 0.447 41 S N -0.420 115.385 115.700 0.175 0.000 2.356 41 S HA -0.384 4.189 4.470 0.171 0.000 0.223 41 S C 1.841 176.491 174.600 0.083 0.000 1.032 41 S CA 4.633 62.914 58.200 0.134 0.000 1.005 41 S CB -0.288 62.986 63.200 0.122 0.000 0.867 41 S HN 0.612 8.914 8.310 0.174 0.112 0.449 42 D N 0.689 121.111 120.400 0.037 0.000 2.123 42 D HA -0.230 4.390 4.640 -0.032 0.000 0.196 42 D C 2.289 178.647 176.300 0.096 0.000 0.992 42 D CA 3.452 57.469 54.000 0.027 0.000 0.833 42 D CB 0.034 40.866 40.800 0.054 0.000 0.954 42 D HN 0.318 8.506 8.370 0.042 0.208 0.455 43 T N 2.156 116.791 114.554 0.135 0.000 2.788 43 T HA -0.285 4.144 4.350 0.132 0.000 0.268 43 T C 2.177 177.009 174.700 0.221 0.000 1.044 43 T CA 4.371 66.565 62.100 0.156 0.000 1.139 43 T CB -0.361 68.596 68.868 0.148 0.000 0.867 43 T HN 0.346 8.491 8.240 0.144 0.181 0.454 44 I N 1.267 121.988 120.570 0.251 0.000 2.179 44 I HA -0.528 3.916 4.170 0.458 0.000 0.242 44 I C 1.080 177.365 176.117 0.279 0.000 1.088 44 I CA 4.443 65.939 61.300 0.325 0.000 1.357 44 I CB -0.483 37.667 38.000 0.250 0.000 1.051 44 I HN 0.051 8.282 8.210 0.219 0.110 0.409 45 A N -0.972 121.952 122.820 0.174 0.000 1.940 45 A HA -0.390 4.000 4.320 0.117 0.000 0.219 45 A C 1.740 179.390 177.584 0.110 0.000 1.176 45 A CA 3.455 55.562 52.037 0.116 0.000 0.631 45 A CB -1.113 17.922 19.000 0.058 0.000 0.814 45 A HN 0.235 8.471 8.150 0.143 0.000 0.446 46 K N -1.019 119.458 120.400 0.127 0.000 2.001 46 K HA -0.297 4.064 4.320 0.068 0.000 0.208 46 K C 1.593 178.269 176.600 0.127 0.000 1.048 46 K CA 2.936 59.286 56.287 0.106 0.000 0.932 46 K CB 0.134 32.694 32.500 0.101 0.000 0.715 46 K HN -0.508 7.736 8.250 0.139 0.089 0.437 47 Y N 0.843 121.180 120.300 0.061 0.000 2.114 47 Y HA -0.437 4.129 4.550 0.027 0.000 0.282 47 Y C 1.955 177.890 175.900 0.057 0.000 1.165 47 Y CA 3.340 61.473 58.100 0.055 0.000 1.148 47 Y CB -0.138 38.379 38.460 0.095 0.000 0.972 47 Y HN 0.304 8.665 8.280 0.334 0.120 0.504 48 I N -1.914 118.681 120.570 0.042 0.000 2.151 48 I HA -0.718 3.339 4.170 -0.187 0.000 0.243 48 I C 1.885 177.925 176.117 -0.128 0.000 1.080 48 I CA 5.060 66.320 61.300 -0.068 0.000 1.339 48 I CB -0.404 37.641 38.000 0.075 0.000 1.039 48 I HN 0.895 9.145 8.210 0.263 0.117 0.409 49 S N -1.174 114.490 115.700 -0.059 0.000 2.357 49 S HA -0.248 4.186 4.470 -0.059 0.000 0.221 49 S C 1.985 176.534 174.600 -0.084 0.000 1.031 49 S CA 3.010 61.176 58.200 -0.056 0.000 0.982 49 S CB -0.234 62.955 63.200 -0.019 0.000 0.853 49 S HN -0.629 7.602 8.310 -0.006 0.076 0.458 50 K N 0.891 121.244 120.400 -0.078 0.000 2.052 50 K HA -0.347 3.947 4.320 -0.042 0.000 0.215 50 K C 2.323 178.844 176.600 -0.131 0.000 1.053 50 K CA 2.890 59.131 56.287 -0.076 0.000 0.934 50 K CB 0.072 32.555 32.500 -0.028 0.000 0.717 50 K HN 0.351 8.444 8.250 -0.044 0.130 0.450 51 E N -4.701 115.341 120.200 -0.263 0.000 2.072 51 E HA -0.109 4.133 4.350 -0.180 0.000 0.190 51 E C 0.828 177.325 176.600 -0.170 0.000 0.982 51 E CA 1.055 57.296 56.400 -0.265 0.000 0.803 51 E CB 1.043 30.449 29.700 -0.490 0.000 0.755 51 E HN 0.071 8.082 8.360 -0.399 0.110 0.453 52 G N -2.552 106.148 108.800 -0.167 0.000 2.327 52 G HA2 -0.264 3.699 3.960 -0.083 0.000 0.159 52 G HA3 -0.264 3.647 3.960 -0.081 0.000 0.159 52 G C -0.026 174.820 174.900 -0.090 0.000 1.056 52 G CA -0.262 44.778 45.100 -0.101 0.000 0.751 52 G HN 0.013 8.007 8.290 -0.207 0.171 0.488 53 L N -2.074 119.085 121.223 -0.107 0.000 2.418 53 L HA 0.049 4.357 4.340 -0.054 0.000 0.218 53 L C 0.978 177.826 176.870 -0.037 0.000 1.125 53 L CA -0.472 54.329 54.840 -0.064 0.000 0.835 53 L CB -0.056 41.970 42.059 -0.055 0.000 0.953 53 L HN 0.508 8.522 8.230 -0.144 0.130 0.454 54 L N -1.569 119.629 121.223 -0.043 0.000 2.498 54 L HA -0.357 3.961 4.340 -0.036 0.000 0.293 54 L C 0.189 177.036 176.870 -0.039 0.000 1.271 54 L CA 1.532 56.349 54.840 -0.039 0.000 0.831 54 L CB 0.433 42.468 42.059 -0.039 0.000 1.091 54 L HN -0.867 7.297 8.230 -0.054 0.033 0.535 55 D N -0.309 120.063 120.400 -0.047 0.000 2.248 55 D HA 0.441 5.060 4.640 -0.035 0.000 0.246 55 D C -1.099 175.176 176.300 -0.042 0.000 1.027 55 D CA -3.020 50.953 54.000 -0.045 0.000 0.853 55 D CB 2.703 43.468 40.800 -0.058 0.000 1.243 55 D HN -0.093 8.242 8.370 -0.058 0.000 0.462 56 P HA -0.002 4.401 4.420 -0.028 0.000 0.218 56 P C 0.992 178.275 177.300 -0.028 0.000 1.152 56 P CA 1.507 64.591 63.100 -0.028 0.000 0.826 56 P CB 0.765 32.452 31.700 -0.021 0.000 0.790 57 S N -2.149 113.533 115.700 -0.029 0.000 2.419 57 S HA -0.177 4.281 4.470 -0.021 0.000 0.233 57 S C -0.404 174.173 174.600 -0.038 0.000 1.016 57 S CA 1.481 59.664 58.200 -0.028 0.000 0.974 57 S CB 0.234 63.420 63.200 -0.024 0.000 0.786 57 S HN -0.246 8.047 8.310 -0.029 0.000 0.492 58 N N -3.462 115.205 118.700 -0.055 0.000 3.127 58 N HA 0.041 4.747 4.740 -0.057 0.000 0.239 58 N C -0.714 174.739 175.510 -0.095 0.000 1.200 58 N CA 0.504 53.509 53.050 -0.075 0.000 0.924 58 N CB 0.425 38.853 38.487 -0.099 0.000 1.583 58 N HN -0.607 7.611 8.380 -0.056 0.128 0.645 59 K N 4.602 124.958 120.400 -0.074 0.000 2.147 59 K HA -0.235 4.157 4.320 -0.067 -0.112 0.205 59 K C 1.152 177.691 176.600 -0.100 0.000 1.049 59 K CA 2.529 58.773 56.287 -0.071 0.000 0.936 59 K CB -0.189 32.284 32.500 -0.046 0.000 0.722 59 K HN 0.519 8.735 8.250 -0.057 0.000 0.446 60 K N -2.892 117.435 120.400 -0.121 0.000 2.228 60 K HA -0.266 3.994 4.320 -0.100 0.000 0.205 60 K C 0.463 176.878 176.600 -0.308 0.000 1.045 60 K CA 1.799 57.988 56.287 -0.163 0.000 0.931 60 K CB -0.028 32.388 32.500 -0.141 0.000 0.727 60 K HN -0.077 8.101 8.250 -0.101 0.012 0.458 61 K N -2.786 117.414 120.400 -0.333 0.000 2.148 61 K HA 0.179 4.207 4.320 -0.606 -0.072 0.239 61 K C -0.840 175.657 176.600 -0.173 0.000 1.018 61 K CA -0.217 55.834 56.287 -0.392 0.000 0.923 61 K CB 2.388 34.661 32.500 -0.379 0.000 1.117 61 K HN -0.382 7.558 8.250 -0.246 0.162 0.477 62 V N -1.382 118.469 119.914 -0.106 0.000 2.623 62 V HA 0.182 4.286 4.120 -0.027 0.000 0.304 62 V C -1.867 174.235 176.094 0.013 0.000 1.054 62 V CA -1.087 61.203 62.300 -0.016 0.000 0.882 62 V CB 2.723 34.572 31.823 0.044 0.000 1.002 62 V HN 0.653 8.773 8.190 -0.117 0.000 0.424 63 V N 7.277 127.197 119.914 0.011 0.000 2.304 63 V HA 0.248 4.495 4.120 0.031 -0.108 0.269 63 V C -0.648 175.472 176.094 0.043 0.000 1.036 63 V CA -1.034 61.279 62.300 0.022 0.000 0.840 63 V CB 0.031 31.855 31.823 0.002 0.000 1.036 63 V HN 0.543 8.622 8.190 -0.003 0.109 0.466 64 C N 9.120 128.464 119.300 0.074 0.000 2.641 64 C HA -0.290 4.233 4.460 0.104 0.000 0.412 64 C C 0.326 175.353 174.990 0.062 0.000 1.312 64 C CA 1.839 60.910 59.018 0.089 0.000 1.838 64 C CB 0.146 27.953 27.740 0.111 0.000 2.682 64 C HN 0.637 8.821 8.230 0.085 0.096 0.627 65 D N 2.515 122.957 120.400 0.070 0.000 2.840 65 D HA -0.032 4.629 4.640 0.036 0.000 0.277 65 D C -0.397 175.938 176.300 0.059 0.000 1.066 65 D CA 2.325 56.356 54.000 0.052 0.000 0.979 65 D CB 0.525 41.349 40.800 0.040 0.000 1.157 65 D HN 0.344 8.773 8.370 0.099 0.000 0.466 66 K N -3.399 117.052 120.400 0.084 0.000 3.157 66 K HA 0.116 4.467 4.320 0.052 0.000 0.227 66 K C 1.192 177.836 176.600 0.075 0.000 2.067 66 K CA 0.650 56.978 56.287 0.069 0.000 1.439 66 K CB 0.753 33.290 32.500 0.061 0.000 2.372 66 K HN -0.272 8.050 8.250 0.120 0.000 0.557 67 R N 0.291 120.870 120.500 0.132 0.000 2.113 67 R HA -0.321 4.078 4.340 0.098 0.000 0.244 67 R C 2.418 178.736 176.300 0.029 0.000 1.142 67 R CA 3.760 59.947 56.100 0.144 0.000 0.953 67 R CB -0.298 30.153 30.300 0.251 0.000 0.860 67 R HN 0.301 8.675 8.270 0.174 0.000 0.438 68 L N -1.807 119.430 121.223 0.024 0.000 2.046 68 L HA -0.291 3.680 4.340 -0.615 0.000 0.208 68 L C 1.936 178.685 176.870 -0.201 0.000 1.077 68 L CA 3.095 57.794 54.840 -0.235 0.000 0.747 68 L CB -0.754 41.283 42.059 -0.036 0.000 0.896 68 L HN -0.081 8.251 8.230 0.171 0.000 0.432 69 V N -0.160 119.739 119.914 -0.025 0.000 2.237 69 V HA -0.484 3.725 4.120 0.070 -0.048 0.245 69 V C 2.931 179.025 176.094 -0.001 0.000 1.046 69 V CA 3.720 66.035 62.300 0.024 0.000 1.007 69 V CB -0.188 31.661 31.823 0.043 0.000 0.638 69 V HN -0.369 7.736 8.190 0.020 0.098 0.445 70 L N -3.624 117.588 121.223 -0.017 0.000 2.349 70 L HA -0.259 4.083 4.340 0.003 0.000 0.220 70 L C 1.131 177.967 176.870 -0.057 0.000 1.130 70 L CA 2.063 56.893 54.840 -0.018 0.000 0.791 70 L CB -1.421 40.635 42.059 -0.005 0.000 0.918 70 L HN 0.307 8.424 8.230 -0.004 0.110 0.444 71 L N -2.186 118.930 121.223 -0.178 0.000 2.115 71 L HA -0.163 4.021 4.340 -0.260 0.000 0.200 71 L C 1.788 178.654 176.870 -0.008 0.000 1.094 71 L CA 3.126 57.751 54.840 -0.357 0.000 0.769 71 L CB 0.416 41.907 42.059 -0.946 0.000 0.931 71 L HN -0.634 7.353 8.230 -0.213 0.115 0.455 72 F N -2.994 116.977 119.950 0.034 0.000 2.147 72 F HA 0.081 4.787 4.527 0.298 0.000 0.291 72 F C 1.540 177.379 175.800 0.065 0.000 1.093 72 F CA -0.160 57.913 58.000 0.123 0.000 1.263 72 F CB 0.556 39.590 39.000 0.057 0.000 1.036 72 F HN 0.507 8.468 8.300 -0.381 0.111 0.481 73 G N -3.221 105.716 108.800 0.228 0.000 2.154 73 G HA2 -0.307 3.752 3.960 0.089 0.000 0.186 73 G HA3 -0.307 3.719 3.960 0.110 0.000 0.186 73 G C -0.884 174.089 174.900 0.121 0.000 1.000 73 G CA 0.006 45.183 45.100 0.129 0.000 0.664 73 G HN -0.504 7.859 8.290 0.204 0.049 0.513 74 T N -3.249 111.405 114.554 0.167 0.000 2.950 74 T HA 0.272 4.678 4.350 0.093 0.000 0.288 74 T C -0.468 174.303 174.700 0.119 0.000 1.035 74 T CA -2.194 59.984 62.100 0.130 0.000 1.028 74 T CB 3.209 72.157 68.868 0.134 0.000 1.109 74 T HN -0.727 7.662 8.240 0.248 0.000 0.514 75 R N -0.523 120.030 120.500 0.089 0.000 2.075 75 R HA 0.012 4.395 4.340 0.072 0.000 0.220 75 R C -0.485 175.862 176.300 0.079 0.000 1.118 75 R CA 2.236 58.380 56.100 0.073 0.000 0.986 75 R CB 0.254 30.585 30.300 0.052 0.000 0.884 75 R HN 0.578 8.894 8.270 0.077 0.000 0.439 76 T N -6.169 108.435 114.554 0.083 0.000 2.906 76 T HA 1.019 5.616 4.350 0.075 -0.202 0.295 76 T C -0.831 173.934 174.700 0.109 0.000 1.061 76 T CA -2.029 60.117 62.100 0.078 0.000 1.000 76 T CB 2.859 71.756 68.868 0.048 0.000 1.103 76 T HN -0.680 7.609 8.240 0.082 0.000 0.486 77 I N -5.328 115.308 120.570 0.110 0.000 3.334 77 I HA 0.472 4.759 4.170 0.196 0.000 0.316 77 I C -2.618 173.589 176.117 0.150 0.000 1.251 77 I CA -1.690 59.705 61.300 0.158 0.000 0.929 77 I CB 3.995 42.078 38.000 0.137 0.000 1.317 77 I HN 0.617 8.764 8.210 0.074 0.107 0.479 78 F N 0.078 120.033 119.950 0.007 0.000 2.404 78 F HA 0.437 4.975 4.527 0.018 0.000 0.354 78 F C 0.893 176.707 175.800 0.022 0.000 1.122 78 F CA -0.553 57.454 58.000 0.011 0.000 1.080 78 F CB 1.491 40.489 39.000 -0.004 0.000 1.131 78 F HN 0.037 8.546 8.300 0.348 0.000 0.471 79 R N 4.938 125.486 120.500 0.080 0.000 2.204 79 R HA -0.489 3.905 4.340 0.090 0.000 0.253 79 R C 1.172 177.537 176.300 0.108 0.000 1.172 79 R CA 4.112 60.260 56.100 0.079 0.000 0.994 79 R CB -0.283 30.032 30.300 0.025 0.000 0.874 79 R HN 0.027 8.262 8.270 -0.058 0.000 0.462 80 M N -2.102 117.595 119.600 0.162 0.000 2.216 80 M HA -0.178 4.339 4.480 0.063 0.000 0.264 80 M C 1.454 177.830 176.300 0.126 0.000 1.080 80 M CA 3.370 58.744 55.300 0.123 0.000 1.153 80 M CB -0.099 32.583 32.600 0.136 0.000 1.356 80 M HN -0.130 8.281 8.290 0.253 0.031 0.432 81 K N -0.537 119.948 120.400 0.142 0.000 2.228 81 K HA -0.375 3.960 4.320 0.026 0.000 0.205 81 K C 2.336 178.941 176.600 0.008 0.000 1.045 81 K CA 2.969 59.286 56.287 0.050 0.000 0.931 81 K CB -1.068 31.452 32.500 0.034 0.000 0.727 81 K HN -0.395 7.929 8.250 0.247 0.075 0.458 82 V N 0.266 120.218 119.914 0.063 0.000 2.250 82 V HA -0.617 3.518 4.120 0.024 0.000 0.253 82 V C 1.290 177.447 176.094 0.105 0.000 1.065 82 V CA 5.145 67.502 62.300 0.095 0.000 1.039 82 V CB -0.495 31.434 31.823 0.176 0.000 0.647 82 V HN -0.095 8.135 8.190 0.110 0.026 0.446 83 Y N -0.147 120.140 120.300 -0.023 0.000 2.102 83 Y HA -0.423 4.105 4.550 -0.037 0.000 0.280 83 Y C 2.314 178.192 175.900 -0.036 0.000 1.178 83 Y CA 3.078 61.155 58.100 -0.038 0.000 1.146 83 Y CB -0.563 37.866 38.460 -0.051 0.000 0.968 83 Y HN -0.128 8.293 8.280 0.235 0.000 0.504 84 D N -1.025 119.367 120.400 -0.013 0.000 2.084 84 D HA -0.296 4.234 4.640 -0.183 0.000 0.196 84 D C 2.262 178.486 176.300 -0.127 0.000 0.985 84 D CA 3.427 57.363 54.000 -0.106 0.000 0.826 84 D CB -0.109 40.659 40.800 -0.054 0.000 0.978 84 D HN -0.655 7.697 8.370 0.101 0.078 0.456 85 L N -0.779 120.331 121.223 -0.188 0.000 2.064 85 L HA -0.486 3.661 4.340 -0.322 0.000 0.216 85 L C 2.281 179.156 176.870 0.009 0.000 1.077 85 L CA 3.496 58.128 54.840 -0.348 0.000 0.766 85 L CB -0.124 41.267 42.059 -1.114 0.000 0.890 85 L HN 0.541 8.529 8.230 -0.185 0.131 0.435 86 L N -3.422 117.853 121.223 0.087 0.000 2.072 86 L HA -0.380 4.235 4.340 0.459 0.000 0.205 86 L C 2.073 179.045 176.870 0.170 0.000 1.079 86 L CA 2.478 57.466 54.840 0.246 0.000 0.752 86 L CB -0.551 41.609 42.059 0.169 0.000 0.906 86 L HN 0.238 8.387 8.230 0.007 0.085 0.436 87 E N -1.273 118.878 120.200 -0.081 0.000 2.208 87 E HA -0.480 3.752 4.350 -0.198 0.000 0.202 87 E C 1.747 178.380 176.600 0.056 0.000 1.014 87 E CA 2.957 59.286 56.400 -0.117 0.000 0.819 87 E CB -0.343 29.227 29.700 -0.217 0.000 0.735 87 E HN -0.108 7.948 8.360 -0.178 0.197 0.469 88 K N -3.576 116.875 120.400 0.085 0.000 1.995 88 K HA -0.186 4.175 4.320 0.067 0.000 0.207 88 K C 1.369 178.089 176.600 0.200 0.000 1.041 88 K CA 2.195 58.533 56.287 0.085 0.000 0.942 88 K CB 0.276 32.769 32.500 -0.011 0.000 0.731 88 K HN -0.689 7.470 8.250 0.066 0.131 0.439 89 H N -1.564 117.637 119.070 0.219 0.000 2.261 89 H HA -0.323 4.320 4.556 0.146 0.000 0.290 89 H C 1.453 177.039 175.328 0.430 0.000 1.081 89 H CA 3.263 59.454 56.048 0.237 0.000 1.196 89 H CB 0.419 30.297 29.762 0.193 0.000 1.350 89 H HN -0.918 7.566 8.280 0.339 0.000 0.498 90 Y N -2.048 118.499 120.300 0.413 0.000 2.987 90 Y HA -0.440 4.441 4.550 0.552 0.000 0.339 90 Y C -0.536 175.573 175.900 0.348 0.000 1.272 90 Y CA 2.122 60.478 58.100 0.427 0.000 1.562 90 Y CB -0.321 38.307 38.460 0.281 0.000 1.253 90 Y HN -0.453 8.361 8.280 0.891 0.000 0.604 91 K N 2.952 123.559 120.400 0.346 0.000 3.013 91 K HA -0.049 4.145 4.320 -0.210 0.000 0.321 91 K C -0.711 175.910 176.600 0.036 0.000 1.004 91 K CA -0.383 55.843 56.287 -0.102 0.000 1.441 91 K CB 1.454 33.611 32.500 -0.572 0.000 1.653 91 K HN -0.058 8.422 8.250 0.382 0.000 0.661 92 E N -2.625 117.552 120.200 -0.037 0.000 7.387 92 E HA -0.196 4.150 4.350 -0.008 0.000 0.318 92 E C -1.674 174.926 176.600 0.000 0.000 0.824 92 E CA 0.484 56.891 56.400 0.011 0.000 1.347 92 E CB -0.135 29.611 29.700 0.076 0.000 0.927 92 E HN 0.102 8.386 8.360 -0.127 0.000 0.269 93 N N 3.731 122.421 118.700 -0.016 0.000 2.292 93 N HA -0.245 4.483 4.740 -0.020 0.000 0.258 93 N C -0.783 174.728 175.510 0.001 0.000 1.261 93 N CA 1.207 54.250 53.050 -0.012 0.000 0.845 93 N CB 0.430 38.910 38.487 -0.011 0.000 1.064 93 N HN 0.081 8.449 8.380 -0.021 0.000 0.471 94 Q N 2.671 122.471 119.800 0.001 0.000 2.454 94 Q HA 0.134 4.477 4.340 0.004 0.000 0.255 94 Q C -0.941 175.059 176.000 -0.000 0.000 1.034 94 Q CA -0.541 55.264 55.803 0.003 0.000 0.736 94 Q CB 1.274 30.015 28.738 0.004 0.000 1.210 94 Q HN 0.108 8.377 8.270 -0.002 0.000 0.500 95 D N 1.974 122.373 120.400 -0.000 0.000 2.390 95 D HA 0.040 4.679 4.640 -0.002 0.000 0.249 95 D C -0.544 175.755 176.300 -0.001 0.000 1.144 95 D CA 0.519 54.519 54.000 -0.001 0.000 0.880 95 D CB 0.635 41.435 40.800 -0.000 0.000 1.182 95 D HN 0.126 8.497 8.370 0.001 0.000 0.451 96 S N 0.851 116.550 115.700 -0.002 0.000 2.570 96 S HA 0.060 4.530 4.470 -0.001 0.000 0.286 96 S C -1.137 173.462 174.600 -0.003 0.000 1.143 96 S CA 0.249 58.448 58.200 -0.002 0.000 0.921 96 S CB 0.968 64.166 63.200 -0.003 0.000 1.108 96 S HN 0.101 8.410 8.310 -0.002 0.000 0.456 97 G N 3.386 112.185 108.800 -0.003 0.000 2.359 97 G HA2 -0.042 4.119 3.960 -0.004 0.000 0.314 97 G HA3 -0.042 3.916 3.960 -0.004 0.000 0.314 97 G C -3.005 171.893 174.900 -0.003 0.000 1.364 97 G CA -0.357 44.742 45.100 -0.003 0.000 0.978 97 G HN -0.237 8.052 8.290 -0.002 0.000 0.615 98 P HA 0.200 4.618 4.420 -0.004 0.000 0.277 98 P C -0.167 177.130 177.300 -0.005 0.000 1.271 98 P CA -0.044 63.053 63.100 -0.004 0.000 0.795 98 P CB 0.913 32.611 31.700 -0.004 0.000 1.101 99 S N -2.562 113.135 115.700 -0.006 0.000 3.377 99 S HA -0.228 4.237 4.470 -0.008 0.000 0.846 99 S C -0.357 174.238 174.600 -0.008 0.000 1.142 99 S CA 0.421 58.617 58.200 -0.007 0.000 1.051 99 S CB 0.616 63.812 63.200 -0.007 0.000 0.704 99 S HN 0.015 8.321 8.310 -0.006 0.000 0.286 100 S N 3.846 119.540 115.700 -0.010 0.000 2.665 100 S HA 0.211 4.674 4.470 -0.011 0.000 0.230 100 S C -0.466 174.125 174.600 -0.014 0.000 1.326 100 S CA -0.537 57.655 58.200 -0.012 0.000 1.055 100 S CB -0.449 62.741 63.200 -0.015 0.000 1.178 100 S HN 0.147 8.450 8.310 -0.011 0.000 0.489 101 G N 0.000 108.794 108.800 -0.010 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 101 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 101 G HN 0.000 8.285 8.290 -0.008 0.000 0.925