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 1uhr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQPP QFKLDPRLAR LLGIHTQTRP VIIQALWQYI KTHKLQDPHE DATA SEQUENCE REFVLCDKYL QQIFESQRMK FSEIPQRLHA LLMPPEPSGP SSG 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 3.986 3.960 0.043 0.000 0.244 1 G C 0.000 174.928 174.900 0.047 0.000 0.946 1 G CA 0.000 45.130 45.100 0.050 0.000 0.502 2 S N 2.240 117.975 115.700 0.059 0.000 2.550 2 S HA 0.158 4.653 4.470 0.042 0.000 0.274 2 S C -0.871 173.767 174.600 0.063 0.000 1.110 2 S CA -0.471 57.761 58.200 0.052 0.000 1.013 2 S CB 1.080 64.309 63.200 0.048 0.000 1.152 2 S HN 0.041 8.395 8.310 0.073 0.000 0.450 3 S N 5.094 120.825 115.700 0.052 0.000 2.646 3 S HA 0.313 4.827 4.470 0.072 0.000 0.276 3 S C 0.332 174.954 174.600 0.038 0.000 1.222 3 S CA -0.390 57.842 58.200 0.053 0.000 1.014 3 S CB 1.527 64.754 63.200 0.046 0.000 0.991 3 S HN -0.029 8.307 8.310 0.042 0.000 0.533 4 G N 1.173 109.992 108.800 0.032 0.000 2.593 4 G HA2 -0.044 3.923 3.960 0.012 0.000 0.279 4 G HA3 -0.044 3.920 3.960 0.007 0.000 0.279 4 G C -1.444 173.464 174.900 0.013 0.000 1.329 4 G CA -0.077 45.032 45.100 0.015 0.000 1.036 4 G HN -0.004 8.309 8.290 0.038 0.000 0.555 5 S N 0.446 116.150 115.700 0.006 0.000 2.392 5 S HA 0.013 4.488 4.470 0.007 0.000 0.246 5 S C -1.082 173.519 174.600 0.002 0.000 0.999 5 S CA -0.114 58.089 58.200 0.006 0.000 1.059 5 S CB 0.710 63.914 63.200 0.007 0.000 1.194 5 S HN -0.020 8.291 8.310 0.001 0.000 0.421 6 S N 3.268 118.968 115.700 0.001 0.000 3.416 6 S HA -0.140 4.330 4.470 -0.000 0.000 0.534 6 S C -0.809 173.788 174.600 -0.004 0.000 0.664 6 S CA 0.634 58.834 58.200 -0.001 0.000 1.377 6 S CB -0.040 63.160 63.200 -0.000 0.000 1.037 6 S HN 0.161 8.473 8.310 0.003 0.000 0.845 7 G N 1.225 110.021 108.800 -0.006 0.000 2.351 7 G HA2 -0.165 3.789 3.960 -0.010 0.000 0.353 7 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.353 7 G C -2.021 172.870 174.900 -0.015 0.000 1.358 7 G CA -0.729 44.365 45.100 -0.010 0.000 0.995 7 G HN -0.402 7.885 8.290 -0.004 0.000 0.611 8 Q N 0.809 120.597 119.800 -0.020 0.000 2.394 8 Q HA -0.076 4.251 4.340 -0.021 0.000 0.347 8 Q C -0.983 174.996 176.000 -0.035 0.000 1.144 8 Q CA -0.118 55.669 55.803 -0.027 0.000 1.050 8 Q CB 0.183 28.899 28.738 -0.036 0.000 1.188 8 Q HN -0.010 8.248 8.270 -0.020 0.000 0.406 9 P HA 0.261 4.668 4.420 -0.023 0.000 0.276 9 P C -2.373 174.879 177.300 -0.081 0.000 1.252 9 P CA -2.047 61.034 63.100 -0.033 0.000 0.802 9 P CB -0.363 31.331 31.700 -0.011 0.000 1.035 10 P HA 0.057 4.289 4.420 -0.312 0.000 0.271 10 P C -1.657 175.425 177.300 -0.363 0.000 1.380 10 P CA -0.391 62.568 63.100 -0.235 0.000 0.992 10 P CB -0.575 31.076 31.700 -0.082 0.000 1.230 11 Q N 2.398 121.936 119.800 -0.437 0.000 2.282 11 Q HA 0.168 4.499 4.340 -0.084 -0.042 0.260 11 Q C -0.780 174.913 176.000 -0.513 0.000 0.964 11 Q CA -0.605 55.022 55.803 -0.293 0.000 0.880 11 Q CB 3.288 31.962 28.738 -0.106 0.000 1.286 11 Q HN -0.357 7.687 8.270 -0.376 0.000 0.445 12 F N 2.485 122.437 119.950 0.003 0.000 2.532 12 F HA 0.240 4.769 4.527 0.004 0.000 0.321 12 F C -1.237 174.560 175.800 -0.005 0.000 1.089 12 F CA -1.320 56.679 58.000 -0.001 0.000 0.926 12 F CB 3.263 42.257 39.000 -0.010 0.000 1.168 12 F HN 1.103 9.499 8.300 0.347 0.113 0.459 13 K N 1.675 122.167 120.400 0.152 0.000 2.276 13 K HA 0.261 4.627 4.320 0.077 0.000 0.283 13 K C -0.380 176.261 176.600 0.069 0.000 1.044 13 K CA -0.762 55.576 56.287 0.085 0.000 0.944 13 K CB 1.340 33.868 32.500 0.047 0.000 1.012 13 K HN 1.028 9.250 8.250 0.145 0.115 0.472 14 L N 6.712 127.963 121.223 0.045 0.000 2.395 14 L HA 0.125 4.580 4.340 -0.016 -0.124 0.269 14 L C 0.182 177.041 176.870 -0.020 0.000 1.133 14 L CA 0.031 54.872 54.840 0.002 0.000 0.812 14 L CB 0.611 42.670 42.059 0.001 0.000 1.125 14 L HN -0.445 7.820 8.230 0.057 0.000 0.452 15 D N 1.526 121.890 120.400 -0.060 0.000 2.346 15 D HA -0.070 4.538 4.640 -0.052 0.000 0.236 15 D C -0.006 176.261 176.300 -0.055 0.000 1.259 15 D CA 0.247 54.205 54.000 -0.069 0.000 0.898 15 D CB 0.589 41.319 40.800 -0.116 0.000 1.178 15 D HN -0.444 7.872 8.370 -0.089 0.000 0.457 16 P HA -0.003 4.396 4.420 -0.036 0.000 0.229 16 P C 0.528 177.796 177.300 -0.054 0.000 1.160 16 P CA 1.963 65.036 63.100 -0.045 0.000 0.777 16 P CB 0.504 32.180 31.700 -0.041 0.000 0.814 17 R N -2.897 117.559 120.500 -0.074 0.000 2.206 17 R HA -0.012 4.283 4.340 -0.074 0.000 0.198 17 R C 1.605 177.844 176.300 -0.101 0.000 0.986 17 R CA 2.365 58.413 56.100 -0.086 0.000 1.029 17 R CB -0.438 29.806 30.300 -0.094 0.000 0.966 17 R HN 0.014 8.196 8.270 -0.085 0.037 0.487 18 L N -1.266 119.889 121.223 -0.114 0.000 2.200 18 L HA 0.028 4.279 4.340 -0.148 0.000 0.200 18 L C 0.892 177.720 176.870 -0.071 0.000 1.072 18 L CA 1.536 56.298 54.840 -0.130 0.000 0.787 18 L CB 0.009 41.957 42.059 -0.184 0.000 0.957 18 L HN -0.641 7.420 8.230 -0.112 0.101 0.459 19 A N -0.845 121.951 122.820 -0.040 0.000 2.009 19 A HA -0.373 4.123 4.320 0.026 -0.160 0.222 19 A C 1.681 179.292 177.584 0.045 0.000 1.175 19 A CA 3.131 55.179 52.037 0.019 0.000 0.651 19 A CB -0.499 18.520 19.000 0.032 0.000 0.815 19 A HN 0.448 8.432 8.150 -0.051 0.135 0.459 20 R N -6.213 114.292 120.500 0.009 0.000 2.123 20 R HA -0.222 4.152 4.340 0.057 0.000 0.209 20 R C 1.331 177.639 176.300 0.013 0.000 1.078 20 R CA 1.500 57.611 56.100 0.019 0.000 1.028 20 R CB -0.092 30.203 30.300 -0.009 0.000 0.939 20 R HN -0.336 7.894 8.270 -0.022 0.027 0.463 21 L N -0.661 120.547 121.223 -0.025 0.000 1.991 21 L HA -0.382 3.966 4.340 0.014 0.000 0.221 21 L C 1.779 178.697 176.870 0.079 0.000 1.079 21 L CA 2.867 57.701 54.840 -0.010 0.000 0.778 21 L CB -0.056 41.933 42.059 -0.117 0.000 0.893 21 L HN -0.628 7.507 8.230 -0.054 0.062 0.437 22 L N -5.497 115.738 121.223 0.020 0.000 2.202 22 L HA -0.058 4.396 4.340 0.191 0.000 0.205 22 L C 1.278 178.186 176.870 0.063 0.000 1.083 22 L CA 0.897 55.782 54.840 0.076 0.000 0.790 22 L CB 0.592 42.659 42.059 0.013 0.000 0.942 22 L HN -0.113 8.095 8.230 -0.038 0.000 0.452 23 G N -2.503 106.318 108.800 0.035 0.000 2.144 23 G HA2 -0.391 3.701 3.960 0.069 0.000 0.218 23 G HA3 -0.391 3.581 3.960 0.019 0.000 0.218 23 G C -0.639 174.222 174.900 -0.066 0.000 0.988 23 G CA 0.044 45.158 45.100 0.023 0.000 0.659 23 G HN -0.660 7.511 8.290 0.026 0.135 0.522 24 I N 1.126 121.675 120.570 -0.035 0.000 2.269 24 I HA -0.067 3.999 4.170 -0.172 0.000 0.293 24 I C 0.355 176.488 176.117 0.025 0.000 1.106 24 I CA -0.880 60.380 61.300 -0.067 0.000 1.248 24 I CB -0.895 37.090 38.000 -0.025 0.000 1.444 24 I HN -0.316 7.856 8.210 -0.005 0.036 0.497 25 H N 6.812 125.887 119.070 0.009 0.000 2.251 25 H HA -0.342 4.213 4.556 -0.002 0.000 0.294 25 H C 0.139 175.473 175.328 0.010 0.000 1.078 25 H CA 3.090 59.141 56.048 0.004 0.000 1.246 25 H CB 0.673 30.438 29.762 0.004 0.000 1.358 25 H HN -0.067 7.952 8.280 -0.436 0.000 0.488 26 T N -2.519 112.119 114.554 0.139 0.000 3.548 26 T HA 0.332 4.862 4.350 0.092 -0.124 0.329 26 T C -1.638 173.104 174.700 0.070 0.000 0.960 26 T CA -0.391 61.764 62.100 0.092 0.000 1.041 26 T CB 1.644 70.559 68.868 0.077 0.000 1.065 26 T HN -0.476 7.836 8.240 0.120 0.000 0.459 27 Q N 5.083 124.935 119.800 0.088 0.000 2.991 27 Q HA 0.529 4.906 4.340 0.062 0.000 0.322 27 Q C -1.211 174.895 176.000 0.177 0.000 0.978 27 Q CA -2.240 53.617 55.803 0.089 0.000 0.787 27 Q CB 4.159 32.934 28.738 0.061 0.000 1.492 27 Q HN 0.127 8.463 8.270 0.111 0.000 0.498 28 T N -4.107 110.550 114.554 0.173 0.000 2.729 28 T HA 0.482 5.276 4.350 0.397 -0.206 0.298 28 T C 1.251 176.142 174.700 0.318 0.000 1.013 28 T CA -0.006 62.272 62.100 0.297 0.000 0.957 28 T CB 1.942 70.916 68.868 0.176 0.000 1.130 28 T HN -0.015 8.293 8.240 0.114 0.000 0.526 29 R N -0.606 120.087 120.500 0.321 0.000 2.075 29 R HA 0.056 4.244 4.340 -0.254 0.000 0.226 29 R C -0.570 175.730 176.300 0.000 0.000 1.114 29 R CA 5.329 61.389 56.100 -0.067 0.000 0.972 29 R CB -1.434 28.733 30.300 -0.223 0.000 0.869 29 R HN 0.498 9.082 8.270 0.523 0.000 0.437 30 P HA -0.037 4.427 4.420 0.074 0.000 0.237 30 P C 0.116 177.462 177.300 0.075 0.000 1.178 30 P CA 2.046 65.189 63.100 0.073 0.000 0.766 30 P CB -0.705 31.039 31.700 0.073 0.000 0.876 31 V N -3.001 116.957 119.914 0.074 0.000 2.949 31 V HA -0.093 4.065 4.120 0.063 0.000 0.245 31 V C 1.024 177.148 176.094 0.050 0.000 1.086 31 V CA 2.723 65.061 62.300 0.064 0.000 1.097 31 V CB 0.731 32.593 31.823 0.065 0.000 0.762 31 V HN -0.547 7.509 8.190 0.086 0.186 0.470 32 I N 1.014 121.602 120.570 0.030 0.000 2.296 32 I HA -0.379 3.791 4.170 -0.000 0.000 0.242 32 I C 1.467 177.561 176.117 -0.040 0.000 1.087 32 I CA 4.018 65.311 61.300 -0.012 0.000 1.393 32 I CB 0.417 38.393 38.000 -0.041 0.000 1.093 32 I HN -0.632 7.499 8.210 0.034 0.099 0.421 33 I N -0.373 120.169 120.570 -0.047 0.000 2.181 33 I HA -0.668 3.360 4.170 -0.237 0.000 0.247 33 I C 1.474 177.620 176.117 0.049 0.000 1.081 33 I CA 4.526 65.787 61.300 -0.066 0.000 1.340 33 I CB -0.179 37.870 38.000 0.082 0.000 1.036 33 I HN 0.179 8.256 8.210 -0.048 0.105 0.417 34 Q N -2.085 117.832 119.800 0.194 0.000 1.965 34 Q HA -0.373 4.266 4.340 0.498 0.000 0.200 34 Q C 2.156 178.257 176.000 0.168 0.000 0.981 34 Q CA 3.500 59.462 55.803 0.264 0.000 0.834 34 Q CB -0.537 28.300 28.738 0.164 0.000 0.900 34 Q HN -0.185 8.169 8.270 0.139 -0.001 0.426 35 A N -1.029 121.848 122.820 0.095 0.000 2.054 35 A HA -0.294 4.093 4.320 0.112 0.000 0.223 35 A C 1.538 179.179 177.584 0.094 0.000 1.169 35 A CA 2.646 54.736 52.037 0.089 0.000 0.655 35 A CB -0.732 18.298 19.000 0.051 0.000 0.812 35 A HN -0.526 7.670 8.150 0.077 0.000 0.462 36 L N -3.304 117.915 121.223 -0.008 0.000 2.084 36 L HA -0.148 4.151 4.340 -0.068 0.000 0.202 36 L C 1.921 178.778 176.870 -0.022 0.000 1.074 36 L CA 2.828 57.603 54.840 -0.110 0.000 0.757 36 L CB 0.252 42.127 42.059 -0.307 0.000 0.918 36 L HN -0.306 7.757 8.230 -0.044 0.140 0.444 37 W N -0.730 120.595 121.300 0.042 0.000 2.321 37 W HA -0.519 4.141 4.660 0.001 0.000 0.306 37 W C 2.010 178.561 176.519 0.054 0.000 1.217 37 W CA 3.445 60.797 57.345 0.012 0.000 1.257 37 W CB -0.450 28.982 29.460 -0.047 0.000 1.145 37 W HN 0.239 8.212 8.180 -0.055 0.175 0.509 38 Q N -2.855 117.118 119.800 0.288 0.000 2.439 38 Q HA -0.320 4.130 4.340 0.184 0.000 0.211 38 Q C 2.089 178.229 176.000 0.233 0.000 0.978 38 Q CA 2.050 57.980 55.803 0.212 0.000 0.897 38 Q CB -0.632 28.205 28.738 0.166 0.000 0.956 38 Q HN 0.726 9.047 8.270 0.270 0.111 0.483 39 Y N 0.967 121.322 120.300 0.091 0.000 2.262 39 Y HA -0.113 4.538 4.550 0.168 0.000 0.295 39 Y C 2.063 178.005 175.900 0.069 0.000 1.121 39 Y CA 3.575 61.670 58.100 -0.007 0.000 1.144 39 Y CB 0.982 39.306 38.460 -0.228 0.000 1.043 39 Y HN 0.405 8.706 8.280 0.305 0.161 0.528 40 I N -0.981 119.765 120.570 0.293 0.000 2.614 40 I HA -0.547 3.781 4.170 0.264 0.000 0.258 40 I C 1.857 178.120 176.117 0.243 0.000 1.189 40 I CA 4.022 65.487 61.300 0.275 0.000 1.462 40 I CB -0.473 37.718 38.000 0.318 0.000 1.092 40 I HN -0.164 8.213 8.210 0.279 0.000 0.442 41 K N -0.613 119.917 120.400 0.216 0.000 2.067 41 K HA -0.147 4.252 4.320 0.133 0.000 0.203 41 K C 1.570 178.238 176.600 0.114 0.000 1.048 41 K CA 3.055 59.429 56.287 0.145 0.000 0.954 41 K CB -0.061 32.506 32.500 0.113 0.000 0.737 41 K HN -0.071 8.294 8.250 0.237 0.027 0.444 42 T N -1.081 113.552 114.554 0.132 0.000 2.812 42 T HA -0.159 4.198 4.350 0.012 0.000 0.264 42 T C 1.272 175.965 174.700 -0.011 0.000 1.042 42 T CA 2.834 64.964 62.100 0.051 0.000 1.140 42 T CB 0.335 69.231 68.868 0.045 0.000 0.870 42 T HN -0.515 7.716 8.240 0.177 0.115 0.445 43 H N -1.684 117.319 119.070 -0.111 0.000 2.547 43 H HA 0.022 4.504 4.556 -0.124 0.000 0.266 43 H C -0.895 174.424 175.328 -0.014 0.000 0.988 43 H CA -0.025 55.958 56.048 -0.109 0.000 1.147 43 H CB 0.471 30.118 29.762 -0.192 0.000 1.365 43 H HN 0.048 8.416 8.280 0.376 0.137 0.589 44 K N -3.670 116.810 120.400 0.133 0.000 3.540 44 K HA -0.327 4.192 4.320 0.129 -0.122 0.274 44 K C -0.439 176.232 176.600 0.117 0.000 0.890 44 K CA 0.917 57.270 56.287 0.111 0.000 0.701 44 K CB -2.787 29.750 32.500 0.061 0.000 1.523 44 K HN 0.075 8.269 8.250 0.134 0.136 0.450 45 L N -3.616 117.702 121.223 0.159 0.000 2.599 45 L HA -0.100 4.288 4.340 0.080 0.000 0.230 45 L C 0.231 177.159 176.870 0.097 0.000 1.141 45 L CA -0.220 54.691 54.840 0.119 0.000 0.877 45 L CB 0.148 42.287 42.059 0.134 0.000 1.009 45 L HN 0.005 8.230 8.230 0.201 0.125 0.447 46 Q N -0.893 119.002 119.800 0.159 0.000 2.269 46 Q HA -0.366 4.107 4.340 0.221 0.000 0.300 46 Q C -0.052 175.955 176.000 0.012 0.000 1.070 46 Q CA 0.829 56.731 55.803 0.166 0.000 0.957 46 Q CB 0.354 29.233 28.738 0.236 0.000 1.131 46 Q HN -0.590 7.709 8.270 0.180 0.079 0.377 47 D N 6.917 127.262 120.400 -0.092 0.000 2.487 47 D HA -0.029 4.446 4.640 -0.274 0.000 0.243 47 D C -0.664 175.546 176.300 -0.150 0.000 1.154 47 D CA -0.512 53.356 54.000 -0.220 0.000 0.876 47 D CB 1.357 42.000 40.800 -0.263 0.000 1.161 47 D HN -0.138 8.037 8.370 -0.147 0.107 0.478 48 P HA -0.018 4.422 4.420 0.033 0.000 0.233 48 P C -0.910 176.480 177.300 0.149 0.000 1.167 48 P CA 1.078 64.193 63.100 0.024 0.000 0.770 48 P CB 0.244 31.998 31.700 0.089 0.000 0.837 49 H N -4.527 114.518 119.070 -0.042 0.000 2.320 49 H HA 0.057 4.581 4.556 -0.053 0.000 0.309 49 H C 0.514 175.811 175.328 -0.052 0.000 1.057 49 H CA 0.458 56.464 56.048 -0.070 0.000 1.374 49 H CB 0.966 30.649 29.762 -0.132 0.000 1.421 49 H HN -0.289 8.020 8.280 -0.408 -0.273 0.532 50 E N -1.634 118.587 120.200 0.036 0.000 2.303 50 E HA 0.240 4.643 4.350 0.087 0.000 0.254 50 E C -0.647 176.019 176.600 0.111 0.000 0.979 50 E CA -1.604 54.849 56.400 0.090 0.000 0.843 50 E CB 2.399 32.214 29.700 0.191 0.000 1.245 50 E HN 0.065 8.884 8.360 -0.062 -0.496 0.413 51 R N -2.681 117.912 120.500 0.156 0.000 2.404 51 R HA 0.118 4.556 4.340 0.164 0.000 0.237 51 R C 0.055 176.511 176.300 0.260 0.000 0.907 51 R CA 0.596 56.801 56.100 0.176 0.000 1.063 51 R CB 0.762 31.148 30.300 0.143 0.000 1.134 51 R HN 0.375 8.752 8.270 0.178 0.000 0.529 52 E N -1.422 118.881 120.200 0.172 0.000 2.413 52 E HA -0.021 4.616 4.350 0.477 0.000 0.203 52 E C -1.189 175.058 176.600 -0.588 0.000 0.957 52 E CA -0.387 56.065 56.400 0.085 0.000 0.950 52 E CB 0.430 30.140 29.700 0.016 0.000 0.957 52 E HN 0.028 8.486 8.360 0.231 0.041 0.497 53 F N -1.354 118.274 119.950 -0.538 0.000 2.380 53 F HA 0.746 5.013 4.527 -0.643 -0.127 0.319 53 F C -0.243 175.000 175.800 -0.928 0.000 1.113 53 F CA 0.030 57.638 58.000 -0.653 0.000 1.056 53 F CB 2.215 41.015 39.000 -0.332 0.000 1.289 53 F HN -0.705 7.713 8.300 0.197 0.000 0.515 54 V N -0.360 119.270 119.914 -0.473 0.000 2.655 54 V HA 0.383 4.544 4.120 -0.253 -0.192 0.301 54 V C -2.164 173.823 176.094 -0.179 0.000 1.082 54 V CA -1.156 60.947 62.300 -0.327 0.000 0.899 54 V CB 3.358 35.032 31.823 -0.248 0.000 1.014 54 V HN 0.775 8.797 8.190 -0.281 0.000 0.429 55 L N 7.903 129.042 121.223 -0.140 0.000 2.325 55 L HA 0.135 4.597 4.340 -0.113 -0.190 0.284 55 L C -0.112 176.714 176.870 -0.072 0.000 1.089 55 L CA -0.658 54.113 54.840 -0.115 0.000 0.836 55 L CB -0.705 41.272 42.059 -0.138 0.000 1.184 55 L HN -0.063 8.087 8.230 -0.133 0.000 0.444 56 C N 6.091 125.346 119.300 -0.076 0.000 2.634 56 C HA -0.142 4.283 4.460 -0.058 0.000 0.418 56 C C 0.221 175.208 174.990 -0.005 0.000 1.373 56 C CA 0.997 59.990 59.018 -0.042 0.000 1.756 56 C CB -0.076 27.653 27.740 -0.017 0.000 2.589 56 C HN -0.035 8.144 8.230 -0.084 0.000 0.602 57 D N 4.815 125.220 120.400 0.007 0.000 2.393 57 D HA -0.072 4.540 4.640 -0.047 0.000 0.246 57 D C 1.148 177.420 176.300 -0.047 0.000 1.275 57 D CA -0.372 53.599 54.000 -0.047 0.000 0.979 57 D CB 1.551 42.291 40.800 -0.101 0.000 1.101 57 D HN -0.109 8.281 8.370 0.033 0.000 0.505 58 K N 0.508 120.826 120.400 -0.136 0.000 2.034 58 K HA -0.380 3.953 4.320 0.021 0.000 0.214 58 K C 1.659 178.351 176.600 0.154 0.000 1.051 58 K CA 3.794 60.067 56.287 -0.022 0.000 0.931 58 K CB -0.275 32.199 32.500 -0.043 0.000 0.715 58 K HN 0.390 8.501 8.250 -0.231 0.000 0.446 59 Y N -2.642 117.704 120.300 0.077 0.000 2.049 59 Y HA -0.284 4.289 4.550 0.039 0.000 0.277 59 Y C 2.575 178.500 175.900 0.041 0.000 1.143 59 Y CA 1.465 59.597 58.100 0.054 0.000 1.115 59 Y CB -1.365 37.140 38.460 0.075 0.000 0.975 59 Y HN -0.314 7.728 8.280 -0.396 0.000 0.487 60 L N -0.856 120.503 121.223 0.227 0.000 2.043 60 L HA -0.488 3.985 4.340 0.222 0.000 0.212 60 L C 2.252 179.251 176.870 0.215 0.000 1.075 60 L CA 2.946 57.927 54.840 0.235 0.000 0.752 60 L CB -0.752 41.440 42.059 0.222 0.000 0.891 60 L HN -0.174 8.181 8.230 0.208 0.000 0.432 61 Q N -3.403 116.482 119.800 0.141 0.000 2.368 61 Q HA -0.435 3.974 4.340 0.115 0.000 0.210 61 Q C 2.375 178.432 176.000 0.095 0.000 0.982 61 Q CA 3.078 58.944 55.803 0.106 0.000 0.884 61 Q CB -0.125 28.654 28.738 0.068 0.000 0.933 61 Q HN 0.881 9.091 8.270 0.114 0.128 0.460 62 Q N -3.630 116.230 119.800 0.099 0.000 2.384 62 Q HA -0.013 4.358 4.340 0.051 0.000 0.207 62 Q C 0.894 176.902 176.000 0.012 0.000 0.904 62 Q CA 1.394 57.233 55.803 0.060 0.000 0.933 62 Q CB 0.870 29.652 28.738 0.074 0.000 1.077 62 Q HN 0.343 8.474 8.270 0.129 0.217 0.522 63 I N -1.861 118.707 120.570 -0.003 0.000 2.900 63 I HA -0.161 3.926 4.170 -0.139 0.000 0.251 63 I C 0.750 176.750 176.117 -0.195 0.000 1.102 63 I CA 2.140 63.351 61.300 -0.149 0.000 1.457 63 I CB 1.151 38.996 38.000 -0.258 0.000 1.285 63 I HN -0.117 7.929 8.210 0.062 0.201 0.459 64 F N -3.568 116.356 119.950 -0.043 0.000 2.234 64 F HA -0.200 4.298 4.527 -0.047 0.000 0.296 64 F C 0.051 175.838 175.800 -0.022 0.000 1.089 64 F CA 2.104 60.078 58.000 -0.043 0.000 1.343 64 F CB 1.495 40.461 39.000 -0.057 0.000 1.040 64 F HN 0.006 8.308 8.300 0.198 0.117 0.498 65 E N -6.186 114.117 120.200 0.173 0.000 2.694 65 E HA -0.378 4.266 4.350 0.084 -0.244 0.272 65 E C -1.167 175.488 176.600 0.092 0.000 1.040 65 E CA 0.852 57.311 56.400 0.099 0.000 0.809 65 E CB -1.380 28.357 29.700 0.061 0.000 1.389 65 E HN -0.565 7.824 8.360 0.186 0.083 0.413 66 S N -1.100 114.662 115.700 0.104 0.000 2.622 66 S HA 0.257 4.758 4.470 0.051 0.000 0.283 66 S C 0.425 175.036 174.600 0.019 0.000 1.197 66 S CA -1.336 56.896 58.200 0.054 0.000 1.146 66 S CB 0.131 63.354 63.200 0.039 0.000 1.007 66 S HN -0.149 8.234 8.310 0.144 0.013 0.478 67 Q N 3.537 123.350 119.800 0.021 0.000 2.118 67 Q HA -0.422 3.923 4.340 0.008 0.000 0.211 67 Q C -0.482 175.507 176.000 -0.019 0.000 0.998 67 Q CA 3.926 59.733 55.803 0.006 0.000 0.872 67 Q CB 0.565 29.311 28.738 0.014 0.000 0.925 67 Q HN 0.314 8.602 8.270 0.029 0.000 0.414 68 R N -3.770 116.726 120.500 -0.007 0.000 2.515 68 R HA 0.056 4.370 4.340 -0.044 0.000 0.291 68 R C -1.930 174.419 176.300 0.081 0.000 1.046 68 R CA -0.571 55.527 56.100 -0.003 0.000 0.914 68 R CB 1.724 31.999 30.300 -0.042 0.000 1.191 68 R HN -0.538 7.743 8.270 0.011 -0.005 0.435 69 M N 0.606 120.253 119.600 0.078 0.000 2.667 69 M HA 0.423 4.990 4.480 0.146 0.000 0.286 69 M C -2.445 173.778 176.300 -0.127 0.000 1.270 69 M CA -1.412 53.912 55.300 0.041 0.000 0.826 69 M CB 4.319 36.861 32.600 -0.097 0.000 1.743 69 M HN -0.102 8.186 8.290 -0.003 0.000 0.460 70 K N 0.315 120.498 120.400 -0.362 0.000 2.174 70 K HA -0.035 3.591 4.320 -1.157 0.000 0.275 70 K C 1.528 177.961 176.600 -0.278 0.000 1.015 70 K CA -0.239 55.634 56.287 -0.689 0.000 0.933 70 K CB 0.918 32.990 32.500 -0.713 0.000 1.025 70 K HN -0.045 8.072 8.250 -0.222 0.000 0.463 71 F N 4.290 124.146 119.950 -0.158 0.000 2.236 71 F HA -0.358 4.245 4.527 0.127 0.000 0.302 71 F C 2.243 178.136 175.800 0.154 0.000 1.073 71 F CA 2.976 61.041 58.000 0.107 0.000 1.336 71 F CB -0.400 38.691 39.000 0.152 0.000 1.040 71 F HN 1.003 8.966 8.300 -0.386 0.106 0.507 72 S N -3.169 112.640 115.700 0.181 0.000 2.522 72 S HA -0.129 4.459 4.470 0.197 0.000 0.227 72 S C 0.854 175.496 174.600 0.071 0.000 0.986 72 S CA 1.844 60.118 58.200 0.123 0.000 0.929 72 S CB -0.389 62.837 63.200 0.043 0.000 0.769 72 S HN 0.144 8.461 8.310 0.050 0.023 0.529 73 E N -1.307 118.901 120.200 0.013 0.000 2.474 73 E HA 0.064 4.428 4.350 0.024 0.000 0.195 73 E C 0.519 177.105 176.600 -0.022 0.000 1.039 73 E CA 0.029 56.424 56.400 -0.008 0.000 0.881 73 E CB 0.192 29.863 29.700 -0.049 0.000 0.970 73 E HN 0.321 8.448 8.360 -0.021 0.220 0.486 74 I N -0.143 120.403 120.570 -0.040 0.000 2.233 74 I HA -0.048 3.958 4.170 -0.273 0.000 0.243 74 I C -0.986 175.095 176.117 -0.061 0.000 1.093 74 I CA 4.204 65.403 61.300 -0.168 0.000 1.380 74 I CB -2.988 34.795 38.000 -0.362 0.000 1.067 74 I HN -0.679 7.378 8.210 0.043 0.178 0.413 75 P HA -0.056 4.276 4.420 -0.147 0.000 0.233 75 P C 1.045 178.351 177.300 0.011 0.000 1.167 75 P CA 1.998 65.069 63.100 -0.048 0.000 0.770 75 P CB -0.591 31.131 31.700 0.037 0.000 0.837 76 Q N -3.699 116.169 119.800 0.113 0.000 2.398 76 Q HA -0.085 4.488 4.340 0.387 0.000 0.204 76 Q C 1.087 177.208 176.000 0.201 0.000 0.932 76 Q CA 1.393 57.323 55.803 0.212 0.000 0.916 76 Q CB -0.029 28.780 28.738 0.119 0.000 1.024 76 Q HN 0.122 8.263 8.270 0.077 0.175 0.504 77 R N -1.738 118.858 120.500 0.160 0.000 2.307 77 R HA 0.058 4.486 4.340 0.147 0.000 0.200 77 R C 1.352 177.705 176.300 0.087 0.000 0.893 77 R CA 0.148 56.361 56.100 0.189 0.000 1.042 77 R CB 0.537 31.075 30.300 0.398 0.000 1.059 77 R HN -0.592 7.600 8.270 0.134 0.158 0.530 78 L N -0.019 121.212 121.223 0.013 0.000 2.056 78 L HA -0.403 3.843 4.340 -0.157 0.000 0.207 78 L C 1.167 177.921 176.870 -0.193 0.000 1.078 78 L CA 3.315 58.061 54.840 -0.157 0.000 0.749 78 L CB -0.568 41.339 42.059 -0.254 0.000 0.901 78 L HN -0.326 7.806 8.230 0.009 0.104 0.433 79 H N -3.040 115.976 119.070 -0.089 0.000 2.400 79 H HA -0.408 4.074 4.556 -0.124 0.000 0.295 79 H C 0.844 176.137 175.328 -0.058 0.000 1.118 79 H CA 3.514 59.513 56.048 -0.081 0.000 1.256 79 H CB -0.409 29.326 29.762 -0.045 0.000 1.365 79 H HN -0.412 7.707 8.280 -0.269 0.000 0.502 80 A N -3.153 119.693 122.820 0.044 0.000 1.854 80 A HA -0.175 4.157 4.320 0.018 0.000 0.214 80 A C 1.161 178.706 177.584 -0.065 0.000 1.192 80 A CA 1.902 53.933 52.037 -0.010 0.000 0.611 80 A CB 0.043 19.026 19.000 -0.029 0.000 0.832 80 A HN -0.721 7.337 8.150 0.047 0.120 0.442 81 L N -3.961 117.178 121.223 -0.139 0.000 2.191 81 L HA -0.256 4.138 4.340 -0.163 -0.152 0.212 81 L C 0.306 177.117 176.870 -0.098 0.000 1.103 81 L CA 1.521 56.258 54.840 -0.172 0.000 0.769 81 L CB -0.048 41.836 42.059 -0.292 0.000 0.908 81 L HN -0.828 7.230 8.230 -0.169 0.070 0.438 82 L N -2.244 118.931 121.223 -0.080 0.000 2.281 82 L HA 0.087 4.620 4.340 0.017 -0.183 0.285 82 L C -0.972 175.946 176.870 0.080 0.000 1.074 82 L CA -0.203 54.633 54.840 -0.008 0.000 0.817 82 L CB 0.039 42.017 42.059 -0.134 0.000 1.168 82 L HN -0.047 7.884 8.230 -0.100 0.239 0.434 83 M N 2.290 121.953 119.600 0.106 0.000 2.662 83 M HA 0.549 5.086 4.480 0.095 0.000 0.310 83 M C -2.800 173.565 176.300 0.108 0.000 1.204 83 M CA -2.964 52.391 55.300 0.092 0.000 0.891 83 M CB 2.622 35.246 32.600 0.041 0.000 1.732 83 M HN 0.933 9.155 8.290 0.105 0.132 0.467 84 P HA 0.441 4.875 4.420 0.023 0.000 0.280 84 P C -1.913 175.392 177.300 0.009 0.000 1.300 84 P CA -1.480 61.640 63.100 0.033 0.000 0.785 84 P CB -1.092 30.623 31.700 0.026 0.000 0.874 85 P HA 0.108 4.527 4.420 -0.002 0.000 0.232 85 P C -1.518 175.770 177.300 -0.020 0.000 1.738 85 P CA -0.390 62.703 63.100 -0.012 0.000 0.948 85 P CB -1.772 29.918 31.700 -0.017 0.000 1.943 86 E N -0.110 120.081 120.200 -0.015 0.000 2.412 86 E HA 0.281 4.621 4.350 -0.017 0.000 0.279 86 E C -2.418 174.176 176.600 -0.010 0.000 0.984 86 E CA -2.855 53.535 56.400 -0.016 0.000 0.788 86 E CB 0.051 29.738 29.700 -0.022 0.000 1.277 86 E HN -0.058 8.213 8.360 -0.008 0.085 0.455 87 P HA 0.221 4.636 4.420 -0.007 0.000 0.312 87 P C -1.373 175.923 177.300 -0.006 0.000 1.307 87 P CA -0.300 62.795 63.100 -0.008 0.000 0.738 87 P CB 0.673 32.368 31.700 -0.009 0.000 1.422 88 S N -3.412 112.285 115.700 -0.006 0.000 2.571 88 S HA 0.003 4.470 4.470 -0.005 0.000 0.205 88 S C -0.806 173.791 174.600 -0.004 0.000 0.865 88 S CA 0.438 58.636 58.200 -0.004 0.000 1.315 88 S CB 0.127 63.325 63.200 -0.002 0.000 0.952 88 S HN 0.461 8.767 8.310 -0.006 0.000 0.363 89 G N 2.384 111.181 108.800 -0.004 0.000 2.579 89 G HA2 0.314 4.271 3.960 -0.004 0.000 0.292 89 G HA3 0.314 4.271 3.960 -0.004 0.000 0.292 89 G C -3.244 171.653 174.900 -0.005 0.000 1.484 89 G CA -0.095 45.003 45.100 -0.004 0.000 0.813 89 G HN -0.296 7.991 8.290 -0.005 0.000 0.515 90 P HA 0.172 4.589 4.420 -0.006 0.000 0.276 90 P C -0.636 176.661 177.300 -0.005 0.000 1.244 90 P CA -0.665 62.432 63.100 -0.005 0.000 0.801 90 P CB 0.569 32.267 31.700 -0.005 0.000 1.006 91 S N 0.165 115.861 115.700 -0.005 0.000 3.530 91 S HA -0.212 4.254 4.470 -0.006 0.000 0.618 91 S C -0.561 174.036 174.600 -0.005 0.000 0.591 91 S CA 0.369 58.565 58.200 -0.005 0.000 1.420 91 S CB 0.098 63.295 63.200 -0.005 0.000 0.954 91 S HN -0.034 8.273 8.310 -0.006 0.000 0.956 92 S N 2.826 118.522 115.700 -0.006 0.000 2.585 92 S HA 0.092 4.558 4.470 -0.005 0.000 0.273 92 S C 0.196 174.793 174.600 -0.005 0.000 1.339 92 S CA 1.256 59.453 58.200 -0.006 0.000 1.028 92 S CB 0.671 63.867 63.200 -0.007 0.000 0.906 92 S HN 0.054 8.360 8.310 -0.007 0.000 0.528 93 G N 0.000 108.797 108.800 -0.005 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 93 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 93 G HN 0.000 8.287 8.290 -0.005 0.000 0.925