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 1jwd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASPLDQAIG LLIGIFHKYS GKEGDKHTLS KKELKELIQK ELTIGSKLQD DATA SEQUENCE AEIVKLMDDL DRNKDQEVNF QEYITFLGAL AMIYNEALKG 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N -0.496 122.327 122.820 0.005 0.000 2.639 2 A HA 0.339 4.663 4.320 0.007 0.000 0.221 2 A C -0.109 177.481 177.584 0.010 0.000 0.879 2 A CA 0.656 52.697 52.037 0.007 0.000 1.189 2 A CB 0.257 19.262 19.000 0.008 0.000 1.231 2 A HN 0.724 8.960 8.150 0.005 -0.082 0.457 3 S N 1.293 116.999 115.700 0.009 0.000 2.378 3 S HA -0.354 4.210 4.470 0.012 -0.087 0.229 3 S C -1.158 173.451 174.600 0.015 0.000 1.052 3 S CA 4.206 62.413 58.200 0.011 0.000 1.084 3 S CB -2.029 61.177 63.200 0.010 0.000 0.950 3 S HN 0.431 8.746 8.310 0.007 0.000 0.440 4 P HA -0.121 4.497 4.420 0.017 -0.188 0.215 4 P C 1.528 178.839 177.300 0.019 0.000 1.153 4 P CA 2.572 65.681 63.100 0.016 0.000 0.853 4 P CB -0.125 31.583 31.700 0.012 0.000 0.788 5 L N -2.837 118.397 121.223 0.018 0.000 2.095 5 L HA -0.187 4.167 4.340 0.023 0.000 0.204 5 L C 1.153 178.040 176.870 0.029 0.000 1.080 5 L CA 2.550 57.404 54.840 0.022 0.000 0.759 5 L CB -0.184 41.886 42.059 0.018 0.000 0.914 5 L HN -0.273 7.950 8.230 0.015 0.017 0.439 6 D N -0.206 120.209 120.400 0.025 0.000 2.133 6 D HA -0.452 4.205 4.640 0.028 0.000 0.192 6 D C 2.562 178.883 176.300 0.035 0.000 1.001 6 D CA 3.787 57.802 54.000 0.026 0.000 0.844 6 D CB -0.450 40.360 40.800 0.017 0.000 0.944 6 D HN 0.311 8.583 8.370 0.019 0.109 0.447 7 Q N -1.858 117.962 119.800 0.033 0.000 2.135 7 Q HA -0.316 4.049 4.340 0.042 0.000 0.204 7 Q C 2.194 178.227 176.000 0.055 0.000 0.981 7 Q CA 2.924 58.752 55.803 0.041 0.000 0.856 7 Q CB -0.585 28.174 28.738 0.034 0.000 0.902 7 Q HN 0.302 8.589 8.270 0.027 0.000 0.425 8 A N 0.265 123.116 122.820 0.052 0.000 1.855 8 A HA -0.227 4.131 4.320 0.064 0.000 0.215 8 A C 1.928 179.561 177.584 0.082 0.000 1.191 8 A CA 2.740 54.813 52.037 0.060 0.000 0.613 8 A CB -0.789 18.238 19.000 0.045 0.000 0.829 8 A HN -0.366 7.692 8.150 0.042 0.117 0.442 9 I N -4.838 115.780 120.570 0.079 0.000 2.208 9 I HA -0.480 3.765 4.170 0.125 0.000 0.245 9 I C 1.789 177.992 176.117 0.143 0.000 1.097 9 I CA 3.246 64.613 61.300 0.113 0.000 1.363 9 I CB -0.779 37.280 38.000 0.098 0.000 1.051 9 I HN 0.331 8.578 8.210 0.061 0.000 0.413 10 G N 0.324 109.185 108.800 0.101 0.000 2.513 10 G HA2 -0.425 3.583 3.960 0.080 0.000 0.219 10 G HA3 -0.425 3.629 3.960 0.070 -0.052 0.219 10 G C 1.264 176.246 174.900 0.136 0.000 1.160 10 G CA 2.306 47.463 45.100 0.095 0.000 0.767 10 G HN 0.407 8.636 8.290 0.076 0.108 0.571 11 L N 2.364 123.668 121.223 0.135 0.000 1.955 11 L HA -0.274 4.153 4.340 0.145 0.000 0.213 11 L C 1.963 178.973 176.870 0.234 0.000 1.072 11 L CA 2.813 57.747 54.840 0.156 0.000 0.755 11 L CB -0.802 41.331 42.059 0.123 0.000 0.888 11 L HN 0.012 8.110 8.230 0.110 0.197 0.432 12 L N -1.333 120.047 121.223 0.261 0.000 2.013 12 L HA -0.367 4.230 4.340 0.429 0.000 0.212 12 L C 3.291 180.508 176.870 0.578 0.000 1.073 12 L CA 4.019 59.103 54.840 0.406 0.000 0.753 12 L CB -0.513 41.731 42.059 0.309 0.000 0.890 12 L HN -0.552 7.798 8.230 0.201 0.000 0.432 13 I N -1.079 119.775 120.570 0.474 0.000 2.179 13 I HA -0.575 3.981 4.170 0.644 0.000 0.242 13 I C 1.805 178.206 176.117 0.473 0.000 1.088 13 I CA 4.507 66.086 61.300 0.465 0.000 1.357 13 I CB -0.572 37.538 38.000 0.183 0.000 1.051 13 I HN 0.519 8.938 8.210 0.356 0.005 0.409 14 G N -0.139 108.849 108.800 0.314 0.000 2.433 14 G HA2 -0.365 3.736 3.960 0.234 0.000 0.216 14 G HA3 -0.365 3.711 3.960 0.192 0.000 0.216 14 G C 1.111 176.181 174.900 0.283 0.000 1.186 14 G CA 2.172 47.425 45.100 0.254 0.000 0.779 14 G HN 0.233 8.497 8.290 0.261 0.182 0.543 15 I N 2.842 123.599 120.570 0.311 0.000 2.151 15 I HA -0.546 3.802 4.170 0.297 0.000 0.243 15 I C 1.571 177.895 176.117 0.345 0.000 1.080 15 I CA 4.006 65.507 61.300 0.335 0.000 1.339 15 I CB -0.028 38.185 38.000 0.355 0.000 1.039 15 I HN 0.352 8.750 8.210 0.314 0.000 0.409 16 F N 0.748 120.778 119.950 0.133 0.000 2.046 16 F HA -0.550 3.831 4.527 -0.242 0.000 0.297 16 F C 1.681 177.350 175.800 -0.219 0.000 1.123 16 F CA 4.714 62.606 58.000 -0.179 0.000 1.199 16 F CB 0.024 38.815 39.000 -0.348 0.000 0.972 16 F HN 0.071 8.693 8.300 0.537 0.000 0.474 17 H N -1.324 117.966 119.070 0.366 0.000 2.423 17 H HA -0.255 4.450 4.556 0.249 0.000 0.297 17 H C 2.408 177.761 175.328 0.042 0.000 1.075 17 H CA 4.001 60.180 56.048 0.217 0.000 1.342 17 H CB -0.204 29.673 29.762 0.193 0.000 1.395 17 H HN 0.421 8.874 8.280 0.465 0.106 0.530 18 K N 0.757 121.205 120.400 0.080 0.000 2.020 18 K HA -0.466 3.821 4.320 -0.055 0.000 0.212 18 K C 2.311 178.723 176.600 -0.313 0.000 1.050 18 K CA 3.673 59.917 56.287 -0.071 0.000 0.929 18 K CB -0.074 32.414 32.500 -0.021 0.000 0.714 18 K HN 0.177 8.510 8.250 0.169 0.019 0.443 19 Y N -1.801 118.432 120.300 -0.112 0.000 2.133 19 Y HA -0.387 4.090 4.550 -0.122 0.000 0.287 19 Y C 2.548 178.306 175.900 -0.236 0.000 1.134 19 Y CA 3.578 61.565 58.100 -0.188 0.000 1.133 19 Y CB -0.003 38.302 38.460 -0.257 0.000 0.987 19 Y HN -0.431 7.757 8.280 -0.021 0.080 0.502 20 S N 0.601 116.123 115.700 -0.297 0.000 2.380 20 S HA -0.459 3.989 4.470 -0.265 -0.137 0.229 20 S C 2.934 177.445 174.600 -0.147 0.000 1.043 20 S CA 4.073 62.124 58.200 -0.248 0.000 1.038 20 S CB -0.428 62.636 63.200 -0.227 0.000 0.872 20 S HN 0.413 8.383 8.310 -0.387 0.108 0.456 21 G N 1.654 110.379 108.800 -0.126 0.000 2.679 21 G HA2 -0.411 3.510 3.960 -0.066 0.000 0.222 21 G HA3 -0.411 3.567 3.960 -0.123 -0.092 0.222 21 G C 1.428 176.254 174.900 -0.123 0.000 1.164 21 G CA 2.293 47.328 45.100 -0.108 0.000 0.769 21 G HN 0.457 8.672 8.290 -0.121 0.002 0.610 22 K N 3.347 123.642 120.400 -0.174 0.000 2.163 22 K HA -0.287 3.948 4.320 -0.142 0.000 0.210 22 K C 0.872 177.420 176.600 -0.087 0.000 1.048 22 K CA 2.132 58.334 56.287 -0.142 0.000 0.928 22 K CB 0.264 32.672 32.500 -0.153 0.000 0.716 22 K HN -0.072 7.898 8.250 -0.242 0.135 0.459 23 E N -5.455 114.697 120.200 -0.081 0.000 3.521 23 E HA 0.171 4.490 4.350 -0.052 0.000 0.183 23 E C -0.957 175.608 176.600 -0.058 0.000 0.981 23 E CA -1.148 55.216 56.400 -0.059 0.000 1.349 23 E CB -0.546 29.125 29.700 -0.049 0.000 1.102 23 E HN -0.453 7.824 8.360 -0.098 0.024 0.449 24 G N 1.241 110.004 108.800 -0.062 0.000 2.422 24 G HA2 -0.449 3.481 3.960 -0.050 0.000 0.301 24 G HA3 -0.449 3.483 3.960 -0.046 0.000 0.301 24 G C 0.201 175.067 174.900 -0.057 0.000 0.981 24 G CA 1.169 46.237 45.100 -0.053 0.000 0.994 24 G HN 0.305 8.429 8.290 -0.069 0.125 0.514 25 D N 0.720 121.078 120.400 -0.070 0.000 3.008 25 D HA 0.006 4.615 4.640 -0.050 0.000 0.242 25 D C -0.151 176.122 176.300 -0.045 0.000 1.222 25 D CA -1.827 52.134 54.000 -0.064 0.000 0.883 25 D CB -1.028 39.716 40.800 -0.093 0.000 1.110 25 D HN -0.066 8.129 8.370 -0.086 0.124 0.455 26 K N -1.194 119.157 120.400 -0.081 0.000 2.026 26 K HA -0.425 3.723 4.320 -0.287 0.000 0.145 26 K C -0.569 175.912 176.600 -0.197 0.000 0.872 26 K CA 2.470 58.627 56.287 -0.216 0.000 0.349 26 K CB -1.547 30.839 32.500 -0.189 0.000 0.715 26 K HN 0.326 8.425 8.250 -0.079 0.104 0.815 27 H N -1.453 117.772 119.070 0.257 0.000 2.528 27 H HA 0.487 5.398 4.556 0.592 0.000 0.256 27 H C -0.617 175.005 175.328 0.489 0.000 1.204 27 H CA -2.012 54.278 56.048 0.403 0.000 0.955 27 H CB -0.875 29.033 29.762 0.243 0.000 1.817 27 H HN 0.073 8.379 8.280 0.043 0.000 0.579 28 T N -2.851 111.995 114.554 0.487 0.000 2.883 28 T HA 0.773 5.575 4.350 0.519 -0.141 0.296 28 T C -2.302 172.374 174.700 -0.041 0.000 1.117 28 T CA -1.412 60.886 62.100 0.329 0.000 1.006 28 T CB 3.549 72.513 68.868 0.160 0.000 1.191 28 T HN 0.505 8.847 8.240 0.288 0.071 0.508 29 L N 0.861 122.003 121.223 -0.136 0.000 2.410 29 L HA 0.453 4.828 4.340 -0.317 -0.226 0.270 29 L C -1.333 175.462 176.870 -0.125 0.000 0.983 29 L CA -1.095 53.566 54.840 -0.298 0.000 0.822 29 L CB 4.039 45.793 42.059 -0.509 0.000 1.285 29 L HN 0.915 9.064 8.230 0.044 0.108 0.409 30 S N 3.664 119.303 115.700 -0.102 0.000 2.592 30 S HA 0.205 4.649 4.470 -0.043 0.000 0.271 30 S C 1.217 175.777 174.600 -0.065 0.000 1.326 30 S CA 0.150 58.314 58.200 -0.061 0.000 1.024 30 S CB 0.888 64.059 63.200 -0.047 0.000 0.921 30 S HN 0.915 9.642 8.310 -0.116 -0.487 0.527 31 K N 4.387 124.756 120.400 -0.052 0.000 2.074 31 K HA -0.422 3.856 4.320 -0.070 0.000 0.209 31 K C 1.802 178.364 176.600 -0.062 0.000 1.048 31 K CA 4.076 60.328 56.287 -0.059 0.000 0.926 31 K CB -0.496 31.975 32.500 -0.048 0.000 0.713 31 K HN 0.178 8.404 8.250 -0.040 0.000 0.444 32 K N -2.681 117.690 120.400 -0.048 0.000 2.243 32 K HA -0.123 4.169 4.320 -0.047 0.000 0.201 32 K C 2.194 178.769 176.600 -0.041 0.000 1.051 32 K CA 2.140 58.402 56.287 -0.042 0.000 0.970 32 K CB -1.137 31.346 32.500 -0.028 0.000 0.755 32 K HN 0.044 8.269 8.250 -0.041 0.000 0.465 33 E N 1.680 121.857 120.200 -0.038 0.000 2.085 33 E HA -0.283 4.088 4.350 0.035 0.000 0.194 33 E C 2.084 178.643 176.600 -0.068 0.000 0.994 33 E CA 2.953 59.345 56.400 -0.013 0.000 0.801 33 E CB -0.172 29.512 29.700 -0.027 0.000 0.743 33 E HN -0.793 7.448 8.360 -0.046 0.091 0.453 34 L N -0.301 120.850 121.223 -0.120 0.000 1.989 34 L HA -0.342 3.868 4.340 -0.218 0.000 0.211 34 L C 1.302 178.071 176.870 -0.169 0.000 1.071 34 L CA 3.517 58.259 54.840 -0.163 0.000 0.749 34 L CB -0.687 41.296 42.059 -0.126 0.000 0.890 34 L HN 0.488 8.656 8.230 -0.103 0.000 0.431 35 K N -0.799 119.531 120.400 -0.117 0.000 2.044 35 K HA -0.511 3.750 4.320 -0.099 0.000 0.210 35 K C 1.962 178.485 176.600 -0.128 0.000 1.049 35 K CA 3.888 60.114 56.287 -0.101 0.000 0.927 35 K CB -0.352 32.109 32.500 -0.064 0.000 0.713 35 K HN -0.550 7.574 8.250 -0.095 0.068 0.443 36 E N -0.482 119.650 120.200 -0.114 0.000 2.058 36 E HA -0.315 4.006 4.350 -0.049 0.000 0.194 36 E C 2.232 178.599 176.600 -0.389 0.000 0.997 36 E CA 2.657 59.001 56.400 -0.093 0.000 0.801 36 E CB -0.339 29.414 29.700 0.088 0.000 0.746 36 E HN -0.256 7.995 8.360 -0.078 0.062 0.450 37 L N 0.217 120.910 121.223 -0.884 0.000 1.978 37 L HA -0.420 2.264 4.340 -2.759 0.000 0.218 37 L C 1.826 178.367 176.870 -0.549 0.000 1.075 37 L CA 3.594 57.582 54.840 -1.419 0.000 0.767 37 L CB -0.064 41.392 42.059 -1.005 0.000 0.890 37 L HN 0.162 7.973 8.230 -0.585 0.068 0.434 38 I N -1.772 118.625 120.570 -0.288 0.000 2.142 38 I HA -0.656 3.466 4.170 -0.081 0.000 0.240 38 I C 2.306 178.370 176.117 -0.088 0.000 1.078 38 I CA 4.037 65.264 61.300 -0.121 0.000 1.343 38 I CB -0.363 37.598 38.000 -0.065 0.000 1.046 38 I HN 0.217 8.194 8.210 -0.283 0.063 0.405 39 Q N -1.105 118.641 119.800 -0.089 0.000 2.112 39 Q HA -0.366 3.961 4.340 -0.022 0.000 0.206 39 Q C 2.598 178.583 176.000 -0.023 0.000 0.987 39 Q CA 2.864 58.643 55.803 -0.041 0.000 0.858 39 Q CB -0.586 28.134 28.738 -0.030 0.000 0.905 39 Q HN 0.391 8.484 8.270 -0.117 0.107 0.420 40 K N -0.958 119.418 120.400 -0.041 0.000 2.007 40 K HA -0.274 4.075 4.320 0.048 0.000 0.206 40 K C 2.642 179.263 176.600 0.033 0.000 1.047 40 K CA 2.291 58.596 56.287 0.031 0.000 0.937 40 K CB -0.075 32.507 32.500 0.138 0.000 0.718 40 K HN -0.115 8.065 8.250 -0.116 0.000 0.438 41 E N -2.324 117.878 120.200 0.003 0.000 2.008 41 E HA -0.145 4.247 4.350 0.069 0.000 0.191 41 E C 1.972 178.592 176.600 0.034 0.000 0.986 41 E CA 1.561 57.985 56.400 0.040 0.000 0.807 41 E CB 0.561 30.290 29.700 0.048 0.000 0.766 41 E HN 0.077 8.390 8.360 -0.077 0.000 0.450 42 L N 0.860 122.097 121.223 0.022 0.000 2.384 42 L HA 0.197 4.557 4.340 0.035 0.000 0.258 42 L C -0.150 176.731 176.870 0.019 0.000 1.266 42 L CA -1.273 53.585 54.840 0.030 0.000 1.162 42 L CB -2.936 39.151 42.059 0.046 0.000 1.375 42 L HN 0.073 8.196 8.230 -0.002 0.106 0.420 43 T N -0.693 113.873 114.554 0.019 0.000 3.738 43 T HA -0.092 4.415 4.350 0.014 -0.149 0.231 43 T C 0.896 175.604 174.700 0.013 0.000 0.967 43 T CA 0.095 62.204 62.100 0.016 0.000 1.227 43 T CB -0.809 68.070 68.868 0.019 0.000 1.136 43 T HN -0.080 8.132 8.240 0.024 0.042 0.807 44 I N 2.821 123.399 120.570 0.013 0.000 2.194 44 I HA -0.514 3.664 4.170 0.014 0.000 0.246 44 I C 1.766 177.889 176.117 0.010 0.000 1.093 44 I CA 2.454 63.762 61.300 0.013 0.000 1.355 44 I CB -0.355 37.654 38.000 0.014 0.000 1.046 44 I HN 0.416 8.587 8.210 0.012 0.046 0.413 45 G N -1.941 106.864 108.800 0.009 0.000 4.236 45 G HA2 -0.514 3.451 3.960 0.008 0.000 0.222 45 G HA3 -0.514 3.450 3.960 0.007 0.000 0.222 45 G C 0.576 175.480 174.900 0.007 0.000 1.354 45 G CA 0.873 45.977 45.100 0.008 0.000 0.966 45 G HN 0.176 8.457 8.290 0.009 0.014 0.624 46 S N 6.074 121.778 115.700 0.007 0.000 4.027 46 S HA -0.067 4.406 4.470 0.006 0.000 0.188 46 S C 0.344 174.949 174.600 0.008 0.000 1.230 46 S CA -0.528 57.676 58.200 0.007 0.000 0.920 46 S CB -0.639 62.565 63.200 0.007 0.000 1.577 46 S HN -0.153 8.100 8.310 0.007 0.061 0.445 47 K N 3.727 124.131 120.400 0.007 0.000 2.442 47 K HA -0.270 4.053 4.320 0.006 0.000 0.199 47 K C 1.669 178.272 176.600 0.006 0.000 1.044 47 K CA 0.878 57.169 56.287 0.006 0.000 0.941 47 K CB -0.825 31.677 32.500 0.004 0.000 0.759 47 K HN 0.258 8.454 8.250 0.006 0.058 0.472 48 L N -0.513 120.714 121.223 0.006 0.000 2.089 48 L HA -0.329 4.014 4.340 0.005 0.000 0.213 48 L C 2.075 178.950 176.870 0.008 0.000 1.079 48 L CA 2.744 57.587 54.840 0.006 0.000 0.758 48 L CB -0.728 41.335 42.059 0.006 0.000 0.891 48 L HN -0.306 7.863 8.230 0.006 0.065 0.433 49 Q N -3.460 116.346 119.800 0.011 0.000 2.541 49 Q HA -0.233 4.116 4.340 0.015 0.000 0.215 49 Q C 2.052 178.059 176.000 0.013 0.000 0.977 49 Q CA 0.437 56.249 55.803 0.015 0.000 0.934 49 Q CB -1.577 27.174 28.738 0.020 0.000 0.988 49 Q HN -0.010 8.245 8.270 0.010 0.021 0.521 50 D N 1.119 121.524 120.400 0.007 0.000 2.190 50 D HA -0.352 4.289 4.640 0.002 0.000 0.200 50 D C 0.851 177.152 176.300 0.001 0.000 0.992 50 D CA 3.464 57.465 54.000 0.002 0.000 0.854 50 D CB -0.087 40.712 40.800 -0.001 0.000 0.936 50 D HN 0.190 8.366 8.370 0.006 0.198 0.462 51 A N -1.092 121.730 122.820 0.004 0.000 1.873 51 A HA -0.369 3.951 4.320 0.000 0.000 0.218 51 A C 2.187 179.775 177.584 0.007 0.000 1.193 51 A CA 3.260 55.299 52.037 0.004 0.000 0.629 51 A CB -0.808 18.196 19.000 0.006 0.000 0.826 51 A HN -0.588 7.545 8.150 0.005 0.020 0.447 52 E N -1.252 118.956 120.200 0.014 0.000 2.077 52 E HA -0.340 4.024 4.350 0.023 0.000 0.193 52 E C 2.543 179.155 176.600 0.020 0.000 0.989 52 E CA 2.804 59.218 56.400 0.023 0.000 0.800 52 E CB -0.190 29.529 29.700 0.033 0.000 0.746 52 E HN -0.357 7.905 8.360 0.015 0.106 0.452 53 I N -0.782 119.797 120.570 0.014 0.000 2.208 53 I HA -0.378 3.799 4.170 0.012 0.000 0.245 53 I C 2.342 178.448 176.117 -0.019 0.000 1.097 53 I CA 2.997 64.297 61.300 0.002 0.000 1.363 53 I CB -1.555 36.443 38.000 -0.003 0.000 1.051 53 I HN -0.046 8.104 8.210 0.014 0.068 0.413 54 V N -2.728 117.175 119.914 -0.018 0.000 2.427 54 V HA -0.428 3.667 4.120 -0.041 0.000 0.248 54 V C 1.750 177.826 176.094 -0.030 0.000 1.051 54 V CA 4.059 66.342 62.300 -0.028 0.000 1.048 54 V CB -1.389 30.421 31.823 -0.021 0.000 0.666 54 V HN 0.535 8.616 8.190 -0.010 0.103 0.456 55 K N 0.860 121.252 120.400 -0.013 0.000 2.009 55 K HA -0.301 4.012 4.320 -0.011 0.000 0.210 55 K C 1.638 178.227 176.600 -0.017 0.000 1.049 55 K CA 2.636 58.919 56.287 -0.006 0.000 0.929 55 K CB -0.688 31.820 32.500 0.012 0.000 0.714 55 K HN -0.302 7.946 8.250 -0.004 0.000 0.440 56 L N 0.415 121.632 121.223 -0.008 0.000 2.013 56 L HA -0.270 4.234 4.340 0.043 -0.138 0.212 56 L C 2.036 178.771 176.870 -0.225 0.000 1.073 56 L CA 3.089 57.908 54.840 -0.036 0.000 0.753 56 L CB -0.111 41.975 42.059 0.045 0.000 0.890 56 L HN 0.387 8.622 8.230 0.008 0.000 0.432 57 M N -1.024 118.479 119.600 -0.161 0.000 2.117 57 M HA -0.454 3.880 4.480 -0.243 0.000 0.262 57 M C 1.692 177.893 176.300 -0.165 0.000 1.065 57 M CA 2.881 58.073 55.300 -0.179 0.000 1.114 57 M CB -1.254 31.281 32.600 -0.109 0.000 1.361 57 M HN 0.454 8.507 8.290 -0.095 0.179 0.408 58 D N 0.974 121.309 120.400 -0.108 0.000 2.106 58 D HA -0.337 4.458 4.640 -0.069 -0.197 0.191 58 D C 2.013 178.255 176.300 -0.097 0.000 0.997 58 D CA 4.160 58.113 54.000 -0.078 0.000 0.834 58 D CB 0.118 40.892 40.800 -0.042 0.000 0.956 58 D HN 0.365 8.574 8.370 -0.085 0.110 0.448 59 D N -0.692 119.643 120.400 -0.109 0.000 2.149 59 D HA -0.297 4.337 4.640 -0.010 0.000 0.198 59 D C 2.910 179.086 176.300 -0.207 0.000 0.990 59 D CA 3.163 57.117 54.000 -0.077 0.000 0.839 59 D CB -0.195 40.646 40.800 0.068 0.000 0.948 59 D HN 0.063 8.377 8.370 -0.094 0.000 0.460 60 L N -1.512 119.410 121.223 -0.502 0.000 1.976 60 L HA -0.351 3.689 4.340 -0.500 0.000 0.209 60 L C 1.903 178.672 176.870 -0.168 0.000 1.071 60 L CA 3.036 57.585 54.840 -0.486 0.000 0.746 60 L CB 0.248 41.959 42.059 -0.580 0.000 0.890 60 L HN 0.058 7.781 8.230 -0.549 0.178 0.432 61 D N -3.438 116.884 120.400 -0.130 0.000 2.224 61 D HA -0.211 4.449 4.640 -0.035 -0.041 0.205 61 D C 2.302 178.584 176.300 -0.029 0.000 0.965 61 D CA 2.400 56.365 54.000 -0.059 0.000 0.852 61 D CB -0.271 40.495 40.800 -0.057 0.000 0.947 61 D HN 0.206 8.371 8.370 -0.165 0.107 0.494 62 R N 0.593 121.073 120.500 -0.033 0.000 2.103 62 R HA -0.332 4.002 4.340 -0.010 0.000 0.242 62 R C 2.006 178.310 176.300 0.007 0.000 1.142 62 R CA 2.685 58.779 56.100 -0.010 0.000 0.960 62 R CB -0.518 29.778 30.300 -0.006 0.000 0.858 62 R HN 0.410 8.521 8.270 -0.058 0.124 0.439 63 N N -1.061 117.648 118.700 0.015 0.000 2.258 63 N HA -0.259 4.499 4.740 0.031 0.000 0.187 63 N C 0.738 176.268 175.510 0.032 0.000 1.012 63 N CA 2.444 55.513 53.050 0.031 0.000 0.870 63 N CB 0.118 38.633 38.487 0.047 0.000 0.977 63 N HN -0.418 7.954 8.380 0.006 0.012 0.434 64 K N -1.678 118.739 120.400 0.029 0.000 3.207 64 K HA 0.281 4.618 4.320 0.029 0.000 0.166 64 K C -1.376 175.235 176.600 0.019 0.000 1.079 64 K CA -1.611 54.694 56.287 0.031 0.000 0.818 64 K CB -0.674 31.854 32.500 0.048 0.000 0.967 64 K HN -0.440 7.664 8.250 0.020 0.158 0.594 65 D N -0.377 120.030 120.400 0.011 0.000 4.192 65 D HA -0.508 4.134 4.640 0.003 0.000 0.230 65 D C 0.450 176.748 176.300 -0.003 0.000 1.345 65 D CA 3.282 57.285 54.000 0.005 0.000 2.318 65 D CB -1.435 39.369 40.800 0.007 0.000 1.238 65 D HN 0.694 8.991 8.370 0.012 0.081 0.417 66 Q N -1.992 117.807 119.800 -0.002 0.000 2.081 66 Q HA 0.370 4.806 4.340 -0.016 -0.106 0.220 66 Q C -1.580 174.413 176.000 -0.013 0.000 0.775 66 Q CA -0.408 55.389 55.803 -0.010 0.000 0.983 66 Q CB 2.593 31.327 28.738 -0.008 0.000 1.188 66 Q HN 0.156 8.358 8.270 0.005 0.071 0.458 67 E N -2.389 117.809 120.200 -0.002 0.000 2.390 67 E HA 0.483 4.895 4.350 -0.018 -0.073 0.277 67 E C -1.339 175.276 176.600 0.025 0.000 0.939 67 E CA -2.054 54.347 56.400 0.002 0.000 0.769 67 E CB 3.270 32.976 29.700 0.011 0.000 1.251 67 E HN -0.236 8.014 8.360 0.006 0.114 0.450 68 V N 0.883 120.820 119.914 0.037 0.000 2.385 68 V HA 0.074 4.243 4.120 0.080 0.000 0.269 68 V C -0.592 175.625 176.094 0.206 0.000 1.043 68 V CA -1.771 60.589 62.300 0.100 0.000 0.906 68 V CB -0.300 31.586 31.823 0.105 0.000 0.995 68 V HN 0.865 8.952 8.190 0.008 0.107 0.467 69 N N 7.896 126.715 118.700 0.199 0.000 2.525 69 N HA -0.103 4.835 4.740 0.330 0.000 0.271 69 N C 0.923 176.588 175.510 0.259 0.000 1.194 69 N CA -0.049 53.154 53.050 0.256 0.000 0.964 69 N CB 2.022 40.611 38.487 0.171 0.000 1.126 69 N HN 0.303 8.768 8.380 0.142 0.000 0.452 70 F N 5.424 125.418 119.950 0.073 0.000 2.063 70 F HA -0.510 3.390 4.527 -1.045 0.000 0.297 70 F C 1.202 176.969 175.800 -0.055 0.000 1.099 70 F CA 4.262 62.018 58.000 -0.405 0.000 1.220 70 F CB 0.259 38.940 39.000 -0.532 0.000 0.972 70 F HN 0.619 9.179 8.300 0.433 0.000 0.487 71 Q N -2.346 117.293 119.800 -0.268 0.000 2.167 71 Q HA -0.379 3.632 4.340 -0.548 0.000 0.202 71 Q C 2.254 178.163 176.000 -0.153 0.000 0.970 71 Q CA 3.533 59.170 55.803 -0.277 0.000 0.855 71 Q CB -0.166 28.541 28.738 -0.052 0.000 0.911 71 Q HN 0.204 8.821 8.270 0.036 -0.325 0.438 72 E N -0.461 119.726 120.200 -0.022 0.000 2.072 72 E HA -0.296 4.075 4.350 0.035 0.000 0.191 72 E C 2.065 178.736 176.600 0.117 0.000 0.985 72 E CA 2.330 58.762 56.400 0.053 0.000 0.801 72 E CB -0.656 29.095 29.700 0.086 0.000 0.750 72 E HN -0.367 7.873 8.360 0.012 0.128 0.452 73 Y N 2.213 122.497 120.300 -0.027 0.000 2.097 73 Y HA -0.458 4.161 4.550 0.116 0.000 0.282 73 Y C 1.863 177.735 175.900 -0.047 0.000 1.152 73 Y CA 3.660 61.780 58.100 0.033 0.000 1.136 73 Y CB -0.001 38.564 38.460 0.174 0.000 0.975 73 Y HN 0.153 8.480 8.280 0.200 0.073 0.498 74 I N -2.070 118.338 120.570 -0.270 0.000 2.127 74 I HA -0.596 3.266 4.170 -0.513 0.000 0.241 74 I C 2.272 178.251 176.117 -0.231 0.000 1.075 74 I CA 3.219 64.288 61.300 -0.384 0.000 1.334 74 I CB -1.505 36.234 38.000 -0.436 0.000 1.040 74 I HN 0.316 8.358 8.210 -0.279 0.000 0.405 75 T N 2.476 116.944 114.554 -0.143 0.000 2.624 75 T HA -0.498 3.786 4.350 -0.111 0.000 0.268 75 T C 2.035 176.678 174.700 -0.096 0.000 1.041 75 T CA 4.952 66.998 62.100 -0.091 0.000 1.159 75 T CB -0.156 68.689 68.868 -0.038 0.000 0.863 75 T HN 0.145 8.186 8.240 -0.148 0.111 0.434 76 F N 2.476 122.343 119.950 -0.138 0.000 2.134 76 F HA -0.333 4.128 4.527 -0.110 0.000 0.299 76 F C 1.097 176.786 175.800 -0.186 0.000 1.097 76 F CA 3.776 61.698 58.000 -0.130 0.000 1.264 76 F CB 0.140 39.092 39.000 -0.080 0.000 1.001 76 F HN 0.250 8.517 8.300 0.132 0.112 0.479 77 L N -1.971 119.154 121.223 -0.163 0.000 2.079 77 L HA -0.516 3.686 4.340 -0.231 0.000 0.210 77 L C 2.282 178.976 176.870 -0.294 0.000 1.081 77 L CA 2.982 57.667 54.840 -0.257 0.000 0.752 77 L CB -0.822 41.042 42.059 -0.325 0.000 0.896 77 L HN 0.579 8.658 8.230 -0.131 0.072 0.433 78 G N -1.579 107.066 108.800 -0.259 0.000 2.459 78 G HA2 -0.447 3.405 3.960 -0.180 0.000 0.217 78 G HA3 -0.447 3.435 3.960 -0.185 -0.033 0.217 78 G C 0.546 175.267 174.900 -0.299 0.000 1.183 78 G CA 2.169 47.134 45.100 -0.224 0.000 0.776 78 G HN 0.261 8.317 8.290 -0.233 0.095 0.552 79 A N 2.336 124.912 122.820 -0.408 0.000 1.908 79 A HA -0.251 3.867 4.320 -0.336 0.000 0.218 79 A C 1.958 179.189 177.584 -0.588 0.000 1.181 79 A CA 2.849 54.591 52.037 -0.492 0.000 0.627 79 A CB -0.708 17.916 19.000 -0.627 0.000 0.818 79 A HN 0.006 7.855 8.150 -0.395 0.064 0.445 80 L N -1.159 119.607 121.223 -0.762 0.000 2.046 80 L HA -0.384 3.461 4.340 -0.823 0.000 0.208 80 L C 1.840 178.233 176.870 -0.795 0.000 1.077 80 L CA 2.939 57.294 54.840 -0.807 0.000 0.747 80 L CB -0.572 41.092 42.059 -0.658 0.000 0.896 80 L HN 0.391 7.929 8.230 -0.843 0.187 0.432 81 A N -0.965 121.598 122.820 -0.428 0.000 1.883 81 A HA -0.390 3.925 4.320 -0.009 0.000 0.217 81 A C 1.635 179.133 177.584 -0.142 0.000 1.186 81 A CA 3.094 55.027 52.037 -0.173 0.000 0.624 81 A CB -0.577 18.366 19.000 -0.094 0.000 0.822 81 A HN 0.199 7.941 8.150 -0.378 0.181 0.444 82 M N -1.511 117.971 119.600 -0.195 0.000 2.117 82 M HA -0.311 4.117 4.480 -0.087 0.000 0.262 82 M C 1.961 178.181 176.300 -0.133 0.000 1.065 82 M CA 1.857 57.072 55.300 -0.141 0.000 1.114 82 M CB -0.144 32.365 32.600 -0.151 0.000 1.361 82 M HN -0.311 7.758 8.290 -0.249 0.073 0.408 83 I N -2.078 118.353 120.570 -0.232 0.000 2.208 83 I HA -0.412 3.692 4.170 -0.111 0.000 0.245 83 I C 2.209 178.312 176.117 -0.023 0.000 1.097 83 I CA 3.176 64.367 61.300 -0.182 0.000 1.363 83 I CB 0.255 38.077 38.000 -0.297 0.000 1.051 83 I HN -0.009 7.816 8.210 -0.343 0.179 0.413 84 Y N -1.605 118.656 120.300 -0.066 0.000 3.180 84 Y HA 0.022 4.649 4.550 -0.037 -0.099 0.386 84 Y C 0.368 176.242 175.900 -0.044 0.000 1.054 84 Y CA -2.645 55.427 58.100 -0.047 0.000 2.020 84 Y CB -3.634 34.799 38.460 -0.046 0.000 2.171 84 Y HN 0.300 8.211 8.280 -0.323 0.175 0.415 85 N N 1.581 120.334 118.700 0.089 0.000 2.205 85 N HA -0.458 4.328 4.740 0.019 -0.034 0.186 85 N C 1.168 176.698 175.510 0.034 0.000 1.015 85 N CA 4.109 57.180 53.050 0.035 0.000 0.862 85 N CB 0.076 38.570 38.487 0.011 0.000 0.986 85 N HN 0.058 8.395 8.380 0.077 0.089 0.429 86 E N -0.608 119.615 120.200 0.039 0.000 2.130 86 E HA -0.344 4.013 4.350 0.011 0.000 0.196 86 E C 1.649 178.259 176.600 0.017 0.000 0.998 86 E CA 2.774 59.186 56.400 0.019 0.000 0.806 86 E CB -1.096 28.609 29.700 0.008 0.000 0.738 86 E HN 0.173 8.543 8.360 0.055 0.023 0.459 87 A N -0.792 122.049 122.820 0.034 0.000 1.933 87 A HA -0.203 4.245 4.320 0.009 -0.122 0.218 87 A C 1.692 179.289 177.584 0.022 0.000 1.175 87 A CA 2.539 54.593 52.037 0.029 0.000 0.628 87 A CB -0.537 18.501 19.000 0.063 0.000 0.814 87 A HN 0.183 8.240 8.150 0.067 0.133 0.444 88 L N -3.151 118.086 121.223 0.023 0.000 1.994 88 L HA -0.361 3.981 4.340 0.004 0.000 0.208 88 L C 2.246 179.118 176.870 0.002 0.000 1.071 88 L CA 2.285 57.129 54.840 0.007 0.000 0.745 88 L CB -0.291 41.766 42.059 -0.003 0.000 0.892 88 L HN -0.799 7.327 8.230 0.034 0.124 0.431 89 K N -3.461 116.941 120.400 0.003 0.000 2.097 89 K HA -0.192 4.127 4.320 -0.002 0.000 0.205 89 K C 0.570 177.170 176.600 -0.001 0.000 1.050 89 K CA 1.509 57.796 56.287 -0.000 0.000 0.938 89 K CB 0.986 33.486 32.500 -0.000 0.000 0.718 89 K HN -0.027 8.227 8.250 0.007 0.000 0.442 90 G N 0.000 108.800 108.800 0.000 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 90 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 90 G HN 0.000 8.181 8.290 0.003 0.111 0.925