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 1gjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPEFLEDPSV LTKDKLKSEL VANNVTLPAG EQRKDVYVQL YLQHLTARNR DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DVTELTNEDL LDQLVKYGVN PGPIVGTTRK LYEKKLLKLR DATA SEQUENCE EQG 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 4.612 4.480 0.220 0.000 0.227 1 M C 0.000 176.240 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.725 32.600 0.209 0.000 1.302 2 P HA -0.047 4.201 4.420 -0.288 0.000 0.266 2 P C -0.851 175.969 177.300 -0.800 0.000 1.186 2 P CA -0.479 62.324 63.100 -0.496 0.000 0.767 2 P CB 0.614 32.015 31.700 -0.497 0.000 0.820 3 E N 1.182 121.120 120.200 -0.437 0.000 2.493 3 E HA -0.224 4.016 4.350 -0.183 0.000 0.255 3 E C -0.692 175.672 176.600 -0.394 0.000 0.999 3 E CA 1.016 57.240 56.400 -0.294 0.000 0.934 3 E CB 0.222 29.850 29.700 -0.119 0.000 0.940 3 E HN 0.116 8.301 8.360 -0.291 0.000 0.473 4 F N 0.467 120.488 119.950 0.118 0.000 2.450 4 F HA 0.090 4.732 4.527 0.191 0.000 0.328 4 F C 0.070 175.976 175.800 0.177 0.000 1.068 4 F CA -1.001 57.115 58.000 0.193 0.000 1.007 4 F CB 1.876 41.042 39.000 0.278 0.000 1.251 4 F HN -0.299 8.077 8.300 0.128 0.000 0.492 5 L N 0.581 122.050 121.223 0.410 0.000 2.453 5 L HA -0.198 4.240 4.340 0.163 0.000 0.272 5 L C 0.714 177.717 176.870 0.222 0.000 1.182 5 L CA 0.403 55.379 54.840 0.226 0.000 0.858 5 L CB -0.034 42.113 42.059 0.148 0.000 1.120 5 L HN 0.415 8.956 8.230 0.518 0.000 0.474 6 E N -0.606 119.682 120.200 0.146 0.000 2.482 6 E HA -0.186 4.258 4.350 0.155 0.000 0.196 6 E C -0.910 175.744 176.600 0.090 0.000 1.047 6 E CA 1.140 57.614 56.400 0.124 0.000 0.869 6 E CB 0.465 30.218 29.700 0.087 0.000 0.836 6 E HN 0.421 8.851 8.360 0.117 0.000 0.520 7 D N -3.645 116.795 120.400 0.068 0.000 2.517 7 D HA 0.280 4.936 4.640 0.026 0.000 0.263 7 D C -1.294 174.995 176.300 -0.018 0.000 1.233 7 D CA -1.847 52.168 54.000 0.025 0.000 0.849 7 D CB 0.423 41.235 40.800 0.021 0.000 1.261 7 D HN -0.388 8.005 8.370 0.077 0.023 0.516 8 P HA 0.183 4.620 4.420 -0.180 -0.124 0.241 8 P C 0.578 177.771 177.300 -0.178 0.000 1.191 8 P CA 0.908 63.866 63.100 -0.235 0.000 0.771 8 P CB 0.347 31.636 31.700 -0.684 0.000 0.929 9 S N -0.799 114.842 115.700 -0.097 0.000 2.440 9 S HA -0.205 4.233 4.470 -0.061 -0.005 0.238 9 S C 0.979 175.552 174.600 -0.045 0.000 1.010 9 S CA 2.677 60.843 58.200 -0.057 0.000 0.972 9 S CB -0.715 62.471 63.200 -0.024 0.000 0.774 9 S HN -0.075 8.012 8.310 -0.070 0.181 0.501 10 V N -4.232 115.656 119.914 -0.043 0.000 3.510 10 V HA -0.175 3.903 4.120 -0.019 0.030 0.270 10 V C -0.466 175.607 176.094 -0.034 0.000 1.201 10 V CA 0.743 63.027 62.300 -0.028 0.000 1.166 10 V CB -0.598 31.215 31.823 -0.017 0.000 0.825 10 V HN -0.863 7.120 8.190 -0.049 0.177 0.484 11 L N -0.694 120.494 121.223 -0.059 0.000 2.379 11 L HA 0.177 4.412 4.340 -0.038 0.083 0.269 11 L C 0.131 176.975 176.870 -0.043 0.000 1.084 11 L CA -0.773 54.033 54.840 -0.057 0.000 0.802 11 L CB 1.149 43.148 42.059 -0.101 0.000 1.175 11 L HN -0.246 7.481 8.230 -0.082 0.454 0.448 12 T N -2.651 111.884 114.554 -0.032 0.000 2.816 12 T HA 0.034 4.405 4.350 -0.019 -0.032 0.282 12 T C 0.547 175.227 174.700 -0.034 0.000 0.993 12 T CA -0.982 61.103 62.100 -0.026 0.000 0.994 12 T CB 1.377 70.231 68.868 -0.023 0.000 1.025 12 T HN -0.008 9.346 8.240 -0.029 -1.132 0.529 13 K N 1.209 121.591 120.400 -0.031 0.000 2.026 13 K HA -0.407 3.890 4.320 -0.038 0.000 0.208 13 K C 1.852 178.384 176.600 -0.113 0.000 1.048 13 K CA 4.756 61.010 56.287 -0.056 0.000 0.929 13 K CB -0.322 32.155 32.500 -0.038 0.000 0.713 13 K HN 0.420 8.954 8.250 -0.020 -0.296 0.439 14 D N -2.309 118.036 120.400 -0.091 0.000 2.117 14 D HA -0.245 4.065 4.640 -0.142 0.245 0.197 14 D C 2.100 178.353 176.300 -0.079 0.000 0.987 14 D CA 3.898 57.838 54.000 -0.100 0.000 0.829 14 D CB -0.227 40.532 40.800 -0.067 0.000 0.961 14 D HN 0.058 8.818 8.370 -0.065 -0.430 0.460 15 K N -0.405 119.965 120.400 -0.050 0.000 2.026 15 K HA -0.253 4.175 4.320 -0.016 -0.118 0.208 15 K C 2.223 178.817 176.600 -0.010 0.000 1.048 15 K CA 2.369 58.642 56.287 -0.023 0.000 0.929 15 K CB -0.388 32.103 32.500 -0.015 0.000 0.713 15 K HN 0.049 8.196 8.250 -0.047 0.075 0.439 16 L N -1.508 119.699 121.223 -0.027 0.000 2.083 16 L HA -0.371 3.928 4.340 0.078 0.088 0.209 16 L C 2.330 179.203 176.870 0.006 0.000 1.083 16 L CA 3.405 58.257 54.840 0.020 0.000 0.752 16 L CB -0.469 41.594 42.059 0.006 0.000 0.899 16 L HN 0.153 8.356 8.230 -0.047 -0.001 0.433 17 K N 0.168 120.489 120.400 -0.131 0.000 2.057 17 K HA -0.423 3.720 4.320 -0.295 0.000 0.207 17 K C 2.589 179.139 176.600 -0.083 0.000 1.049 17 K CA 3.899 60.054 56.287 -0.220 0.000 0.931 17 K CB -0.204 32.098 32.500 -0.330 0.000 0.714 17 K HN 0.174 8.233 8.250 -0.154 0.099 0.440 18 S N -0.171 115.501 115.700 -0.046 0.000 2.402 18 S HA -0.313 3.935 4.470 -0.024 0.208 0.229 18 S C 1.816 176.441 174.600 0.041 0.000 1.021 18 S CA 4.343 62.538 58.200 -0.009 0.000 0.974 18 S CB -0.504 62.692 63.200 -0.008 0.000 0.800 18 S HN -0.356 8.825 8.310 -0.056 -0.906 0.484 19 E N 2.235 122.495 120.200 0.100 0.000 2.077 19 E HA -0.287 4.127 4.350 0.138 0.018 0.193 19 E C 2.477 179.204 176.600 0.212 0.000 0.989 19 E CA 2.847 59.360 56.400 0.189 0.000 0.800 19 E CB -0.356 29.570 29.700 0.377 0.000 0.746 19 E HN -0.488 7.678 8.360 0.088 0.247 0.452 20 L N -1.914 119.456 121.223 0.245 0.000 2.093 20 L HA -0.258 4.350 4.340 0.536 0.053 0.208 20 L C 2.621 179.574 176.870 0.139 0.000 1.085 20 L CA 3.090 58.094 54.840 0.274 0.000 0.755 20 L CB -0.277 41.885 42.059 0.173 0.000 0.904 20 L HN -0.084 7.092 8.230 0.191 1.168 0.435 21 V N 0.779 120.728 119.914 0.058 0.000 2.453 21 V HA -0.309 3.899 4.120 0.023 -0.075 0.247 21 V C 2.469 178.563 176.094 0.000 0.000 1.048 21 V CA 3.604 65.915 62.300 0.018 0.000 1.049 21 V CB -0.573 31.246 31.823 -0.008 0.000 0.672 21 V HN -0.154 5.554 8.190 0.045 2.509 0.457 22 A N 0.245 123.058 122.820 -0.012 0.000 2.019 22 A HA -0.210 3.996 4.320 -0.038 0.092 0.219 22 A C 1.015 178.525 177.584 -0.123 0.000 1.164 22 A CA 2.849 54.855 52.037 -0.051 0.000 0.644 22 A CB -0.706 18.270 19.000 -0.040 0.000 0.805 22 A HN 0.703 8.658 8.150 0.010 0.201 0.449 23 N N -2.994 115.596 118.700 -0.184 0.000 2.295 23 N HA 0.064 4.293 4.740 -0.361 0.293 0.221 23 N C -1.262 174.252 175.510 0.008 0.000 1.129 23 N CA -0.193 52.659 53.050 -0.330 0.000 0.836 23 N CB 0.324 37.975 38.487 -1.393 0.000 1.040 23 N HN -0.447 8.114 8.380 -0.083 -0.232 0.494 24 N N -3.844 114.861 118.700 0.009 0.000 2.678 24 N HA -0.519 4.120 4.740 0.016 0.111 0.249 24 N C -1.179 174.357 175.510 0.043 0.000 1.119 24 N CA 1.147 54.212 53.050 0.025 0.000 0.718 24 N CB -2.474 36.020 38.487 0.012 0.000 1.060 24 N HN 0.168 8.145 8.380 -0.017 0.393 0.552 25 V N -1.126 118.838 119.914 0.084 0.000 2.555 25 V HA -0.156 3.899 4.120 -0.084 0.014 0.286 25 V C -0.144 175.943 176.094 -0.011 0.000 1.044 25 V CA 0.941 63.233 62.300 -0.013 0.000 1.026 25 V CB 0.748 32.544 31.823 -0.044 0.000 0.981 25 V HN 0.046 8.470 8.190 0.137 -0.152 0.480 26 T N 3.255 117.788 114.554 -0.035 0.000 2.780 26 T HA -0.075 4.374 4.350 0.038 -0.077 0.294 26 T C -1.025 173.722 174.700 0.078 0.000 0.949 26 T CA -1.123 60.992 62.100 0.024 0.000 1.074 26 T CB 0.564 69.444 68.868 0.020 0.000 0.910 26 T HN -0.078 8.109 8.240 -0.089 0.000 0.501 27 L N 5.146 126.454 121.223 0.142 0.000 2.259 27 L HA 0.383 4.930 4.340 0.344 0.000 0.288 27 L C -1.613 175.393 176.870 0.226 0.000 1.051 27 L CA -2.855 52.160 54.840 0.292 0.000 0.824 27 L CB -0.003 42.288 42.059 0.387 0.000 1.206 27 L HN 0.196 8.590 8.230 0.112 -0.097 0.429 28 P HA -0.174 4.292 4.420 0.076 0.000 0.264 28 P C -1.241 176.129 177.300 0.117 0.000 1.179 28 P CA 0.111 63.268 63.100 0.095 0.000 0.763 28 P CB 0.488 32.208 31.700 0.034 0.000 0.806 29 A N 2.517 125.388 122.820 0.085 0.000 2.366 29 A HA -0.105 4.288 4.320 0.121 0.000 0.249 29 A C 0.981 178.604 177.584 0.064 0.000 1.084 29 A CA 0.327 52.416 52.037 0.087 0.000 0.794 29 A CB 0.079 19.115 19.000 0.060 0.000 1.034 29 A HN -0.069 8.119 8.150 0.065 0.000 0.491 30 G N 0.263 109.105 108.800 0.070 0.000 2.171 30 G HA2 -0.273 3.714 3.960 0.045 0.000 0.238 30 G HA3 -0.273 3.701 3.960 0.023 0.000 0.238 30 G C -1.232 173.685 174.900 0.029 0.000 1.039 30 G CA 0.069 45.194 45.100 0.042 0.000 0.759 30 G HN 0.268 8.610 8.290 0.087 0.000 0.501 31 E N -0.725 119.523 120.200 0.078 0.000 2.317 31 E HA 0.143 4.463 4.350 -0.049 0.000 0.270 31 E C -1.747 174.998 176.600 0.242 0.000 0.899 31 E CA -0.655 55.754 56.400 0.016 0.000 0.814 31 E CB 2.442 32.025 29.700 -0.195 0.000 1.296 31 E HN -0.013 8.432 8.360 0.142 0.000 0.404 32 Q N 3.086 123.006 119.800 0.200 0.000 3.230 32 Q HA 0.238 4.985 4.340 0.679 0.000 0.303 32 Q C -2.060 174.109 176.000 0.282 0.000 0.884 32 Q CA -0.419 55.605 55.803 0.369 0.000 0.859 32 Q CB 1.245 30.124 28.738 0.235 0.000 1.432 32 Q HN 0.171 8.491 8.270 0.083 0.000 0.403 33 R N -0.411 120.230 120.500 0.234 0.000 2.628 33 R HA 0.203 4.555 4.340 0.165 0.087 0.288 33 R C -0.271 176.202 176.300 0.288 0.000 0.980 33 R CA -1.407 54.785 56.100 0.154 0.000 0.891 33 R CB 2.261 32.556 30.300 -0.008 0.000 1.188 33 R HN -0.280 8.107 8.270 0.147 -0.028 0.450 34 K N 4.598 125.163 120.400 0.276 0.000 2.009 34 K HA -0.421 4.223 4.320 0.506 -0.020 0.210 34 K C 0.790 177.530 176.600 0.233 0.000 1.049 34 K CA 4.331 60.808 56.287 0.316 0.000 0.929 34 K CB -0.369 32.232 32.500 0.169 0.000 0.714 34 K HN 0.584 8.833 8.250 0.194 0.118 0.440 35 D N -1.947 118.516 120.400 0.106 0.000 2.123 35 D HA -0.258 4.474 4.640 0.059 -0.056 0.196 35 D C 2.287 178.584 176.300 -0.006 0.000 0.992 35 D CA 3.625 57.651 54.000 0.044 0.000 0.833 35 D CB -0.581 40.220 40.800 0.002 0.000 0.954 35 D HN 0.194 8.270 8.370 0.086 0.345 0.455 36 V N -1.311 118.532 119.914 -0.119 0.000 2.332 36 V HA -0.502 3.585 4.120 -0.316 -0.157 0.248 36 V C 2.111 178.023 176.094 -0.304 0.000 1.055 36 V CA 3.814 65.875 62.300 -0.398 0.000 1.038 36 V CB 0.047 31.381 31.823 -0.815 0.000 0.651 36 V HN -0.632 7.162 8.190 -0.092 0.342 0.450 37 Y N -2.354 118.175 120.300 0.383 0.000 2.314 37 Y HA -0.406 4.793 4.550 1.081 -0.001 0.293 37 Y C 2.406 178.481 175.900 0.292 0.000 1.129 37 Y CA 3.061 61.612 58.100 0.752 0.000 1.201 37 Y CB -0.360 38.402 38.460 0.504 0.000 0.999 37 Y HN -0.241 7.777 8.280 0.234 0.403 0.541 38 V N 0.965 121.056 119.914 0.295 0.000 2.358 38 V HA -0.554 3.614 4.120 0.158 0.047 0.246 38 V C 1.517 177.696 176.094 0.141 0.000 1.047 38 V CA 4.299 66.699 62.300 0.166 0.000 1.035 38 V CB -0.921 30.955 31.823 0.089 0.000 0.658 38 V HN 0.548 8.565 8.190 0.268 0.334 0.452 39 Q N 0.156 120.001 119.800 0.074 0.000 2.172 39 Q HA -0.257 4.112 4.340 0.029 -0.012 0.200 39 Q C 2.638 178.646 176.000 0.014 0.000 0.964 39 Q CA 3.411 59.225 55.803 0.018 0.000 0.855 39 Q CB 0.024 28.735 28.738 -0.045 0.000 0.918 39 Q HN 0.220 8.157 8.270 0.052 0.364 0.444 40 L N 0.115 121.373 121.223 0.058 0.000 2.083 40 L HA -0.350 4.077 4.340 -0.048 -0.115 0.209 40 L C 2.306 179.252 176.870 0.127 0.000 1.083 40 L CA 3.390 58.290 54.840 0.100 0.000 0.752 40 L CB -0.286 41.925 42.059 0.253 0.000 0.899 40 L HN -0.113 7.876 8.230 0.077 0.288 0.433 41 Y N -0.086 120.229 120.300 0.025 0.000 2.145 41 Y HA -0.469 3.988 4.550 -0.216 -0.036 0.286 41 Y C 1.722 177.541 175.900 -0.135 0.000 1.145 41 Y CA 4.449 62.493 58.100 -0.092 0.000 1.148 41 Y CB 0.106 38.555 38.460 -0.019 0.000 0.981 41 Y HN 0.214 8.261 8.280 0.317 0.423 0.507 42 L N -1.858 119.466 121.223 0.168 0.000 2.109 42 L HA -0.334 4.029 4.340 0.107 0.042 0.207 42 L C 2.337 179.163 176.870 -0.072 0.000 1.086 42 L CA 2.354 57.233 54.840 0.066 0.000 0.760 42 L CB -0.310 41.787 42.059 0.063 0.000 0.910 42 L HN -0.067 8.023 8.230 0.200 0.261 0.437 43 Q N -0.548 119.171 119.800 -0.135 0.000 2.079 43 Q HA -0.400 3.732 4.340 -0.196 0.091 0.200 43 Q C 2.566 178.342 176.000 -0.373 0.000 0.974 43 Q CA 3.475 59.118 55.803 -0.266 0.000 0.840 43 Q CB 0.108 28.624 28.738 -0.370 0.000 0.898 43 Q HN 0.890 8.698 8.270 -0.090 0.408 0.430 44 H N -2.011 116.913 119.070 -0.245 0.000 2.370 44 H HA -0.053 4.242 4.556 -0.216 0.132 0.304 44 H C 2.444 177.547 175.328 -0.375 0.000 1.055 44 H CA 3.558 59.410 56.048 -0.327 0.000 1.373 44 H CB 1.369 30.834 29.762 -0.494 0.000 1.423 44 H HN 0.383 8.105 8.280 -0.275 0.392 0.533 45 L N -1.124 119.854 121.223 -0.409 0.000 2.208 45 L HA 0.106 4.709 4.340 -0.214 -0.392 0.196 45 L C 2.419 179.224 176.870 -0.109 0.000 1.130 45 L CA 2.184 56.809 54.840 -0.359 0.000 0.791 45 L CB 0.281 41.851 42.059 -0.815 0.000 0.969 45 L HN 0.877 8.546 8.230 -0.498 0.262 0.468 46 T N 1.257 115.769 114.554 -0.070 0.000 2.665 46 T HA -0.436 3.963 4.350 0.082 0.000 0.268 46 T C 2.658 177.362 174.700 0.006 0.000 1.035 46 T CA 4.179 66.299 62.100 0.033 0.000 1.151 46 T CB -0.665 68.244 68.868 0.068 0.000 0.862 46 T HN -0.542 7.707 8.240 -0.125 -0.084 0.438 47 A N 0.382 123.181 122.820 -0.036 0.000 2.084 47 A HA -0.219 4.119 4.320 -0.025 -0.033 0.221 47 A C 0.890 178.463 177.584 -0.019 0.000 1.161 47 A CA 2.423 54.437 52.037 -0.039 0.000 0.653 47 A CB -0.447 18.503 19.000 -0.084 0.000 0.802 47 A HN 0.799 8.580 8.150 -0.062 0.331 0.457 48 R N -5.428 115.067 120.500 -0.007 0.000 2.517 48 R HA 0.086 4.094 4.340 0.017 0.342 0.265 48 R C 0.717 177.050 176.300 0.055 0.000 0.921 48 R CA -0.236 55.877 56.100 0.020 0.000 1.054 48 R CB 1.306 31.619 30.300 0.022 0.000 1.340 48 R HN -0.040 8.449 8.270 -0.019 -0.231 0.551 49 N N 1.103 119.848 118.700 0.074 0.000 2.535 49 N HA -0.166 4.707 4.740 0.146 -0.045 0.203 49 N C -1.196 174.368 175.510 0.091 0.000 1.301 49 N CA 0.454 53.579 53.050 0.125 0.000 0.859 49 N CB -0.110 38.491 38.487 0.190 0.000 1.055 49 N HN 0.369 8.587 8.380 0.052 0.193 0.457 112 V N -1.644 118.214 119.914 -0.093 0.000 2.871 112 V HA -0.107 3.821 4.120 -0.347 -0.016 0.256 112 V C 0.201 176.190 176.094 -0.174 0.000 1.082 112 V CA 2.015 64.156 62.300 -0.264 0.000 1.105 112 V CB -0.049 31.526 31.823 -0.413 0.000 0.713 112 V HN 0.277 7.327 8.190 -0.050 1.110 0.473 113 T N 0.527 115.029 114.554 -0.086 0.000 3.067 113 T HA -0.058 4.285 4.350 -0.051 -0.023 0.261 113 T C 0.255 174.932 174.700 -0.039 0.000 1.110 113 T CA 2.654 64.725 62.100 -0.050 0.000 1.113 113 T CB -0.386 68.468 68.868 -0.023 0.000 0.917 113 T HN -0.262 7.477 8.240 -0.063 0.463 0.499 114 E N -0.462 119.714 120.200 -0.039 0.000 2.489 114 E HA -0.120 4.145 4.350 -0.017 0.075 0.193 114 E C 0.215 176.798 176.600 -0.029 0.000 1.057 114 E CA 0.069 56.454 56.400 -0.024 0.000 0.866 114 E CB 0.245 29.936 29.700 -0.014 0.000 0.916 114 E HN -0.786 6.925 8.360 -0.045 0.622 0.500 115 L N 0.221 121.415 121.223 -0.049 0.000 2.439 115 L HA -0.045 4.268 4.340 -0.028 0.010 0.269 115 L C -0.385 176.465 176.870 -0.034 0.000 1.179 115 L CA 0.182 54.995 54.840 -0.045 0.000 0.828 115 L CB 0.472 42.484 42.059 -0.078 0.000 1.106 115 L HN -0.685 5.027 8.230 -0.071 2.475 0.467 116 T N 1.515 116.055 114.554 -0.024 0.000 2.904 116 T HA 0.052 4.320 4.350 -0.018 0.070 0.290 116 T C 1.548 176.230 174.700 -0.029 0.000 1.018 116 T CA -0.396 61.691 62.100 -0.021 0.000 1.075 116 T CB 0.992 69.851 68.868 -0.016 0.000 0.986 116 T HN 0.081 8.176 8.240 -0.019 0.133 0.523 117 N N 4.369 123.051 118.700 -0.029 0.000 2.133 117 N HA -0.403 4.577 4.740 -0.049 -0.269 0.193 117 N C 1.450 176.922 175.510 -0.064 0.000 1.012 117 N CA 4.006 57.029 53.050 -0.046 0.000 0.871 117 N CB -0.913 37.550 38.487 -0.039 0.000 1.011 117 N HN 0.572 8.976 8.380 -0.021 -0.036 0.435 118 E N -1.015 119.157 120.200 -0.047 0.000 2.028 118 E HA -0.271 4.458 4.350 -0.061 -0.415 0.191 118 E C 2.393 178.970 176.600 -0.038 0.000 0.988 118 E CA 2.438 58.810 56.400 -0.046 0.000 0.799 118 E CB -0.185 29.497 29.700 -0.031 0.000 0.755 118 E HN -0.405 7.856 8.360 -0.036 0.078 0.447 119 D N 0.757 121.142 120.400 -0.024 0.000 2.117 119 D HA -0.242 4.464 4.640 0.002 -0.065 0.197 119 D C 2.001 178.301 176.300 -0.001 0.000 0.987 119 D CA 2.998 56.995 54.000 -0.006 0.000 0.829 119 D CB -0.434 40.366 40.800 -0.000 0.000 0.961 119 D HN -0.347 7.916 8.370 -0.023 0.093 0.460 120 L N 0.645 121.853 121.223 -0.025 0.000 2.079 120 L HA -0.270 3.889 4.340 -0.009 0.175 0.210 120 L C 1.296 178.158 176.870 -0.013 0.000 1.081 120 L CA 3.103 57.930 54.840 -0.021 0.000 0.752 120 L CB -0.098 41.933 42.059 -0.046 0.000 0.896 120 L HN 0.380 8.473 8.230 -0.036 0.116 0.433 121 L N -2.187 118.990 121.223 -0.078 0.000 2.109 121 L HA -0.458 3.757 4.340 -0.167 0.025 0.207 121 L C 1.399 178.250 176.870 -0.032 0.000 1.086 121 L CA 3.090 57.860 54.840 -0.118 0.000 0.760 121 L CB -0.578 41.378 42.059 -0.171 0.000 0.910 121 L HN -0.694 7.273 8.230 -0.085 0.212 0.437 122 D N -0.652 119.744 120.400 -0.006 0.000 2.123 122 D HA -0.356 4.281 4.640 0.001 0.004 0.196 122 D C 3.020 179.360 176.300 0.066 0.000 0.992 122 D CA 3.332 57.344 54.000 0.020 0.000 0.833 122 D CB 0.119 40.933 40.800 0.023 0.000 0.954 122 D HN -0.484 7.556 8.370 -0.016 0.320 0.455 123 Q N -1.222 118.659 119.800 0.135 0.000 2.083 123 Q HA -0.317 4.302 4.340 0.190 -0.165 0.198 123 Q C 2.630 178.797 176.000 0.279 0.000 0.969 123 Q CA 2.436 58.391 55.803 0.252 0.000 0.838 123 Q CB 0.324 29.359 28.738 0.494 0.000 0.900 123 Q HN 0.094 8.284 8.270 0.121 0.152 0.436 124 L N -0.217 121.154 121.223 0.247 0.000 2.046 124 L HA -0.392 4.109 4.340 0.346 0.046 0.208 124 L C 1.854 178.815 176.870 0.152 0.000 1.077 124 L CA 3.229 58.208 54.840 0.231 0.000 0.747 124 L CB -0.139 41.982 42.059 0.104 0.000 0.896 124 L HN 0.525 8.531 8.230 0.186 0.335 0.432 125 V N -0.323 119.630 119.914 0.064 0.000 2.407 125 V HA -0.495 3.718 4.120 0.023 -0.079 0.248 125 V C 2.632 178.733 176.094 0.011 0.000 1.055 125 V CA 4.080 66.395 62.300 0.025 0.000 1.049 125 V CB -0.202 31.619 31.823 -0.004 0.000 0.662 125 V HN 0.182 8.086 8.190 0.045 0.312 0.455 126 K N -0.432 119.957 120.400 -0.019 0.000 2.152 126 K HA -0.302 5.418 4.320 -0.084 -1.450 0.206 126 K C 1.589 178.066 176.600 -0.204 0.000 1.048 126 K CA 2.820 59.030 56.287 -0.127 0.000 0.933 126 K CB -0.309 32.077 32.500 -0.190 0.000 0.721 126 K HN -0.264 7.614 8.250 0.014 0.380 0.447 127 Y N -3.282 117.000 120.300 -0.030 0.000 2.578 127 Y HA -0.145 4.280 4.550 -0.046 0.098 0.297 127 Y C 0.011 175.868 175.900 -0.071 0.000 1.176 127 Y CA 0.828 58.882 58.100 -0.075 0.000 1.315 127 Y CB -0.486 37.871 38.460 -0.172 0.000 1.031 127 Y HN -0.620 7.450 8.280 0.073 0.253 0.524 128 G N -2.151 106.682 108.800 0.055 0.000 2.136 128 G HA2 -0.474 3.472 3.960 0.014 0.000 0.242 128 G HA3 -0.474 3.915 3.960 0.023 -0.416 0.242 128 G C -0.810 174.107 174.900 0.028 0.000 0.989 128 G CA 0.312 45.429 45.100 0.028 0.000 0.682 128 G HN -0.061 7.800 8.290 0.030 0.447 0.522 129 V N 0.977 120.918 119.914 0.044 0.000 2.427 129 V HA 0.017 3.061 4.120 0.029 1.094 0.286 129 V C -1.682 174.438 176.094 0.042 0.000 1.034 129 V CA -0.532 61.792 62.300 0.040 0.000 0.893 129 V CB 0.979 32.829 31.823 0.044 0.000 0.982 129 V HN 0.003 8.216 8.190 0.074 0.021 0.452 130 N N 6.063 124.789 118.700 0.043 0.000 2.727 130 N HA 0.319 5.055 4.740 -0.007 0.000 0.252 130 N C -2.118 173.419 175.510 0.044 0.000 1.283 130 N CA -3.609 49.453 53.050 0.020 0.000 0.782 130 N CB 1.477 39.970 38.487 0.010 0.000 1.199 130 N HN 0.435 8.888 8.380 0.052 -0.042 0.520 131 P HA 0.261 4.927 4.420 0.154 -0.153 0.345 131 P C -0.991 176.356 177.300 0.078 0.000 1.344 131 P CA -0.805 62.382 63.100 0.145 0.000 0.803 131 P CB 1.405 33.314 31.700 0.349 0.000 1.876 132 G N -3.080 105.809 108.800 0.148 0.000 2.451 132 G HA2 0.328 4.314 3.960 0.043 0.000 0.303 132 G HA3 0.328 4.370 3.960 0.136 0.000 0.303 132 G C -2.282 172.616 174.900 -0.004 0.000 1.166 132 G CA -2.222 42.931 45.100 0.088 0.000 0.884 132 G HN -0.429 8.037 8.290 0.294 0.000 0.514 133 P HA -0.116 4.169 4.420 -0.225 0.000 0.260 133 P C -1.013 176.241 177.300 -0.078 0.000 1.207 133 P CA -0.024 63.004 63.100 -0.119 0.000 0.780 133 P CB 0.054 31.716 31.700 -0.062 0.000 0.789 134 I N -1.027 119.392 120.570 -0.251 0.000 3.298 134 I HA -0.337 4.141 4.170 0.514 0.000 0.327 134 I C -0.538 175.640 176.117 0.100 0.000 1.247 134 I CA 0.835 62.149 61.300 0.023 0.000 1.416 134 I CB -0.600 37.297 38.000 -0.173 0.000 1.360 134 I HN -0.409 7.464 8.210 -0.561 0.000 0.507 135 V N 7.180 127.202 119.914 0.181 0.000 2.261 135 V HA -0.236 3.927 4.120 0.071 0.000 0.235 135 V C 0.605 176.755 176.094 0.093 0.000 1.044 135 V CA 1.746 64.111 62.300 0.108 0.000 1.007 135 V CB 0.483 32.370 31.823 0.108 0.000 0.647 135 V HN -0.119 8.130 8.190 0.288 0.113 0.462 136 G N -6.836 102.028 108.800 0.107 0.000 4.225 136 G HA2 0.104 4.115 3.960 0.085 0.000 0.177 136 G HA3 0.104 4.100 3.960 0.059 0.000 0.177 136 G C -0.940 174.007 174.900 0.079 0.000 0.949 136 G CA 1.007 46.156 45.100 0.082 0.000 0.796 136 G HN -0.534 7.831 8.290 0.125 0.000 0.504 137 T N -0.338 114.267 114.554 0.085 0.000 2.986 137 T HA 0.218 4.595 4.350 0.046 0.000 0.264 137 T C 0.375 175.106 174.700 0.050 0.000 0.964 137 T CA 0.635 62.768 62.100 0.055 0.000 0.895 137 T CB 0.675 69.564 68.868 0.034 0.000 1.163 137 T HN -0.611 7.690 8.240 0.102 0.000 0.517 138 T N 2.042 116.654 114.554 0.097 0.000 3.044 138 T HA 0.141 4.422 4.350 -0.072 0.026 0.250 138 T C 0.791 175.550 174.700 0.099 0.000 1.081 138 T CA 0.129 62.247 62.100 0.031 0.000 1.040 138 T CB 0.415 69.338 68.868 0.092 0.000 0.962 138 T HN -0.036 8.271 8.240 0.148 0.022 0.506 139 R N 2.009 122.690 120.500 0.301 0.000 2.105 139 R HA -0.457 4.409 4.340 1.083 0.123 0.239 139 R C 1.071 177.527 176.300 0.261 0.000 1.135 139 R CA 4.637 61.027 56.100 0.484 0.000 0.967 139 R CB -0.543 29.936 30.300 0.299 0.000 0.861 139 R HN 0.227 8.900 8.270 0.246 -0.256 0.442 140 K N -2.939 117.524 120.400 0.105 0.000 2.097 140 K HA -0.272 4.083 4.320 0.068 0.005 0.206 140 K C 2.246 178.827 176.600 -0.032 0.000 1.049 140 K CA 3.464 59.775 56.287 0.040 0.000 0.933 140 K CB -0.658 31.847 32.500 0.008 0.000 0.717 140 K HN 0.182 8.291 8.250 0.089 0.195 0.442 141 L N 0.073 121.204 121.223 -0.153 0.000 2.017 141 L HA -0.326 3.797 4.340 -0.220 0.085 0.208 141 L C 1.810 178.465 176.870 -0.359 0.000 1.073 141 L CA 3.140 57.789 54.840 -0.319 0.000 0.745 141 L CB -0.252 41.492 42.059 -0.524 0.000 0.894 141 L HN -0.725 6.958 8.230 -0.145 0.460 0.432 142 Y N -2.363 117.764 120.300 -0.289 0.000 2.242 142 Y HA -0.446 3.846 4.550 -0.080 0.210 0.291 142 Y C 2.704 178.696 175.900 0.153 0.000 1.137 142 Y CA 3.833 61.894 58.100 -0.064 0.000 1.181 142 Y CB -0.703 37.951 38.460 0.324 0.000 0.989 142 Y HN -0.387 8.054 8.280 -0.458 -0.436 0.527 143 E N -0.260 120.103 120.200 0.273 0.000 2.077 143 E HA -0.420 4.133 4.350 0.227 -0.067 0.193 143 E C 2.258 178.931 176.600 0.123 0.000 0.989 143 E CA 3.157 59.669 56.400 0.187 0.000 0.800 143 E CB -0.291 29.477 29.700 0.113 0.000 0.746 143 E HN -0.166 7.950 8.360 0.250 0.394 0.452 144 K N -0.384 120.043 120.400 0.045 0.000 2.025 144 K HA -0.289 3.994 4.320 0.010 0.042 0.207 144 K C 2.101 178.685 176.600 -0.027 0.000 1.049 144 K CA 3.124 59.408 56.287 -0.005 0.000 0.933 144 K CB 0.057 32.525 32.500 -0.054 0.000 0.714 144 K HN 0.248 8.231 8.250 0.020 0.279 0.438 145 K N -0.057 120.320 120.400 -0.039 0.000 2.063 145 K HA -0.309 3.921 4.320 -0.215 -0.039 0.208 145 K C 2.185 178.785 176.600 -0.001 0.000 1.048 145 K CA 3.389 59.629 56.287 -0.078 0.000 0.928 145 K CB -0.130 32.375 32.500 0.007 0.000 0.713 145 K HN -0.142 8.090 8.250 -0.049 -0.011 0.442 146 L N -0.433 120.875 121.223 0.142 0.000 2.079 146 L HA -0.337 3.839 4.340 -0.097 0.105 0.210 146 L C 1.363 178.177 176.870 -0.092 0.000 1.081 146 L CA 3.676 58.568 54.840 0.086 0.000 0.752 146 L CB -0.283 42.213 42.059 0.728 0.000 0.896 146 L HN 0.240 8.723 8.230 0.204 -0.131 0.433 147 L N -3.904 117.349 121.223 0.051 0.000 2.079 147 L HA -0.446 3.936 4.340 0.072 0.002 0.210 147 L C 2.435 179.234 176.870 -0.118 0.000 1.081 147 L CA 3.263 58.108 54.840 0.009 0.000 0.752 147 L CB -1.199 40.877 42.059 0.027 0.000 0.896 147 L HN -0.653 7.103 8.230 0.103 0.537 0.433 148 K N -0.020 120.261 120.400 -0.199 0.000 2.026 148 K HA -0.298 3.633 4.320 -0.201 0.268 0.208 148 K C 2.402 178.856 176.600 -0.245 0.000 1.048 148 K CA 2.991 59.103 56.287 -0.292 0.000 0.929 148 K CB -0.366 31.800 32.500 -0.557 0.000 0.713 148 K HN -0.408 7.681 8.250 -0.191 0.046 0.439 149 L N -2.591 118.537 121.223 -0.158 0.000 2.046 149 L HA -0.257 4.199 4.340 0.049 -0.087 0.208 149 L C 3.501 180.166 176.870 -0.342 0.000 1.077 149 L CA 2.768 57.528 54.840 -0.132 0.000 0.747 149 L CB -0.321 41.409 42.059 -0.549 0.000 0.896 149 L HN -0.332 7.585 8.230 -0.169 0.212 0.432 150 R N 0.045 120.272 120.500 -0.455 0.000 2.096 150 R HA -0.302 3.775 4.340 -0.304 0.080 0.235 150 R C 2.292 178.570 176.300 -0.037 0.000 1.127 150 R CA 2.541 58.475 56.100 -0.277 0.000 0.968 150 R CB -0.675 29.496 30.300 -0.214 0.000 0.861 150 R HN 0.509 7.931 8.270 -0.502 0.546 0.440 151 E N 0.443 120.609 120.200 -0.057 0.000 2.118 151 E HA -0.358 3.936 4.350 0.017 0.067 0.195 151 E C 2.048 178.658 176.600 0.017 0.000 0.992 151 E CA 2.728 59.123 56.400 -0.009 0.000 0.804 151 E CB -0.337 29.340 29.700 -0.039 0.000 0.741 151 E HN -0.146 8.192 8.360 -0.111 -0.045 0.458 152 Q N -0.925 118.882 119.800 0.012 0.000 2.197 152 Q HA -0.242 4.120 4.340 0.036 0.000 0.207 152 Q C 0.986 177.038 176.000 0.086 0.000 0.984 152 Q CA 1.601 57.433 55.803 0.048 0.000 0.869 152 Q CB 0.257 29.032 28.738 0.061 0.000 0.906 152 Q HN 0.045 8.029 8.270 -0.025 0.270 0.426 153 G N 0.000 108.877 108.800 0.129 0.000 5.446 153 G HA2 0.000 nan 3.960 nan 0.000 0.244 153 G HA3 0.000 4.109 3.960 0.248 0.000 0.244 153 G CA 0.000 45.202 45.100 0.170 0.000 0.502 153 G HN 0.000 8.251 8.290 0.118 0.110 0.925