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 2dms_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRRE RTTFTRAQLD VLEALFAKTR YPDIFMREEV ALKINLPESR DATA SEQUENCE VQVWFKNRRA KCRQQQQQQQ NGGQSGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 5.347 121.046 115.700 -0.001 0.000 2.715 2 S HA -0.252 4.217 4.470 -0.002 0.000 0.318 2 S C -0.119 174.480 174.600 -0.002 0.000 1.242 2 S CA 0.861 59.060 58.200 -0.002 0.000 1.044 2 S CB 0.600 63.799 63.200 -0.002 0.000 0.760 2 S HN 0.086 8.395 8.310 -0.001 0.000 0.501 3 S N 4.788 120.487 115.700 -0.002 0.000 2.426 3 S HA 0.128 4.597 4.470 -0.002 0.000 0.236 3 S C 0.249 174.848 174.600 -0.002 0.000 1.368 3 S CA -0.634 57.565 58.200 -0.002 0.000 1.154 3 S CB -0.114 63.085 63.200 -0.002 0.000 1.037 3 S HN 0.525 8.834 8.310 -0.002 0.000 0.481 4 G N 6.937 115.736 108.800 -0.002 0.000 5.219 4 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.267 4 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.267 4 G C -0.442 174.457 174.900 -0.003 0.000 1.495 4 G CA 0.080 45.178 45.100 -0.003 0.000 0.988 4 G HN 0.306 8.594 8.290 -0.002 0.000 0.707 5 S N 0.867 116.565 115.700 -0.003 0.000 3.486 5 S HA -0.416 4.052 4.470 -0.004 0.000 0.371 5 S C -1.049 173.548 174.600 -0.004 0.000 1.001 5 S CA 0.638 58.836 58.200 -0.004 0.000 1.164 5 S CB -0.812 62.386 63.200 -0.004 0.000 0.911 5 S HN 0.011 8.285 8.310 -0.003 0.034 0.472 6 S N -0.145 115.552 115.700 -0.004 0.000 2.690 6 S HA 0.207 4.674 4.470 -0.005 0.000 0.291 6 S C 0.500 175.097 174.600 -0.006 0.000 1.138 6 S CA 0.314 58.511 58.200 -0.005 0.000 1.013 6 S CB 1.133 64.330 63.200 -0.004 0.000 1.053 6 S HN -0.260 8.035 8.310 -0.004 0.013 0.539 7 G N 0.349 109.145 108.800 -0.007 0.000 2.764 7 G HA2 -0.108 3.848 3.960 -0.008 0.000 0.678 7 G HA3 -0.108 3.848 3.960 -0.008 0.000 0.678 7 G C -1.946 172.949 174.900 -0.010 0.000 1.341 7 G CA -0.531 44.564 45.100 -0.008 0.000 0.836 7 G HN -0.022 8.265 8.290 -0.006 0.000 0.632 8 R N 0.798 121.292 120.500 -0.011 0.000 2.338 8 R HA 0.545 4.877 4.340 -0.012 0.000 0.317 8 R C -0.220 176.070 176.300 -0.016 0.000 0.968 8 R CA -0.963 55.130 56.100 -0.012 0.000 0.849 8 R CB 1.016 31.309 30.300 -0.011 0.000 1.128 8 R HN 0.075 8.339 8.270 -0.010 0.000 0.448 9 R N 4.907 125.395 120.500 -0.019 0.000 2.649 9 R HA 0.120 4.445 4.340 -0.025 0.000 0.270 9 R C -0.144 176.139 176.300 -0.029 0.000 1.105 9 R CA -0.081 56.003 56.100 -0.026 0.000 1.193 9 R CB 0.479 30.761 30.300 -0.030 0.000 1.120 9 R HN 0.401 8.660 8.270 -0.018 0.000 0.561 10 E N 0.070 120.248 120.200 -0.037 0.000 2.094 10 E HA -0.055 4.277 4.350 -0.030 0.000 0.193 10 E C -0.046 176.525 176.600 -0.048 0.000 0.950 10 E CA 0.935 57.312 56.400 -0.039 0.000 0.842 10 E CB 0.902 30.578 29.700 -0.040 0.000 0.816 10 E HN 0.104 8.439 8.360 -0.042 0.000 0.465 11 R N -2.188 118.271 120.500 -0.070 0.000 2.680 11 R HA 0.239 4.540 4.340 -0.065 0.000 0.269 11 R C -1.048 175.180 176.300 -0.121 0.000 1.026 11 R CA -0.229 55.818 56.100 -0.087 0.000 0.889 11 R CB 1.584 31.826 30.300 -0.097 0.000 1.241 11 R HN -0.525 7.699 8.270 -0.076 0.000 0.463 12 T N 1.747 116.233 114.554 -0.113 0.000 3.071 12 T HA 0.142 4.411 4.350 -0.135 0.000 0.239 12 T C -0.081 174.512 174.700 -0.178 0.000 0.997 12 T CA 0.409 62.435 62.100 -0.123 0.000 1.134 12 T CB 0.609 69.439 68.868 -0.063 0.000 0.928 12 T HN 0.206 8.394 8.240 -0.086 0.000 0.453 13 T N 3.419 117.900 114.554 -0.123 0.000 2.907 13 T HA 0.046 4.367 4.350 -0.048 0.000 0.284 13 T C -0.901 173.728 174.700 -0.119 0.000 1.004 13 T CA -0.175 61.883 62.100 -0.070 0.000 1.063 13 T CB 0.893 69.778 68.868 0.029 0.000 0.992 13 T HN -0.503 7.687 8.240 -0.085 0.000 0.483 14 F N 2.172 122.147 119.950 0.042 0.000 2.471 14 F HA 0.009 4.749 4.527 -0.007 -0.218 0.353 14 F C 0.858 176.657 175.800 -0.001 0.000 1.113 14 F CA 0.306 58.312 58.000 0.010 0.000 1.262 14 F CB 0.998 40.001 39.000 0.006 0.000 1.146 14 F HN 0.008 8.522 8.300 0.356 0.000 0.578 15 T N 2.118 116.760 114.554 0.147 0.000 2.907 15 T HA 0.177 4.570 4.350 0.072 0.000 0.284 15 T C 1.173 175.911 174.700 0.065 0.000 1.004 15 T CA -2.311 59.836 62.100 0.078 0.000 1.063 15 T CB 2.438 71.327 68.868 0.035 0.000 0.992 15 T HN -0.183 8.387 8.240 0.142 -0.245 0.483 16 R N 8.248 128.774 120.500 0.043 0.000 2.165 16 R HA -0.508 3.848 4.340 0.026 0.000 0.254 16 R C 1.235 177.539 176.300 0.007 0.000 1.153 16 R CA 3.409 59.524 56.100 0.024 0.000 0.971 16 R CB -0.691 29.621 30.300 0.019 0.000 0.878 16 R HN 0.793 9.088 8.270 0.042 0.000 0.449 17 A N -2.983 119.842 122.820 0.009 0.000 1.902 17 A HA -0.198 4.119 4.320 -0.006 0.000 0.217 17 A C 2.570 180.146 177.584 -0.012 0.000 1.181 17 A CA 2.857 54.894 52.037 -0.001 0.000 0.623 17 A CB -0.771 18.230 19.000 0.003 0.000 0.818 17 A HN -0.376 7.772 8.150 0.016 0.011 0.443 18 Q N -1.102 118.701 119.800 0.005 0.000 2.079 18 Q HA -0.280 4.053 4.340 -0.011 0.000 0.200 18 Q C 2.518 178.447 176.000 -0.118 0.000 0.974 18 Q CA 2.873 58.677 55.803 0.001 0.000 0.840 18 Q CB 0.005 28.817 28.738 0.123 0.000 0.898 18 Q HN -0.288 7.898 8.270 0.027 0.101 0.430 19 L N 0.092 121.242 121.223 -0.122 0.000 1.976 19 L HA -0.492 3.516 4.340 -0.553 0.000 0.209 19 L C 1.706 178.451 176.870 -0.209 0.000 1.071 19 L CA 3.410 58.093 54.840 -0.261 0.000 0.746 19 L CB -0.474 41.524 42.059 -0.102 0.000 0.890 19 L HN 0.498 8.606 8.230 -0.025 0.107 0.432 20 D N -1.535 118.807 120.400 -0.095 0.000 2.200 20 D HA -0.358 4.256 4.640 -0.043 0.000 0.192 20 D C 2.402 178.657 176.300 -0.075 0.000 1.008 20 D CA 3.599 57.563 54.000 -0.060 0.000 0.872 20 D CB 0.126 40.908 40.800 -0.029 0.000 0.923 20 D HN -0.072 8.261 8.370 -0.062 0.000 0.447 21 V N -0.029 119.828 119.914 -0.095 0.000 2.256 21 V HA -0.371 3.725 4.120 -0.040 0.000 0.240 21 V C 1.747 177.766 176.094 -0.124 0.000 1.036 21 V CA 3.732 65.986 62.300 -0.077 0.000 1.008 21 V CB 0.234 32.024 31.823 -0.055 0.000 0.648 21 V HN -0.905 7.214 8.190 -0.099 0.011 0.453 22 L N -1.136 119.923 121.223 -0.275 0.000 2.010 22 L HA -0.597 3.637 4.340 -0.176 0.000 0.219 22 L C 2.461 179.077 176.870 -0.423 0.000 1.077 22 L CA 3.608 58.166 54.840 -0.470 0.000 0.773 22 L CB -0.717 40.626 42.059 -1.193 0.000 0.892 22 L HN -0.031 8.027 8.230 -0.286 0.000 0.436 23 E N -2.686 117.270 120.200 -0.405 0.000 2.077 23 E HA -0.432 3.993 4.350 0.126 0.000 0.193 23 E C 2.191 178.832 176.600 0.067 0.000 0.989 23 E CA 2.919 59.295 56.400 -0.040 0.000 0.800 23 E CB -0.435 29.284 29.700 0.031 0.000 0.746 23 E HN 0.339 8.314 8.360 -0.465 0.106 0.452 24 A N -0.741 122.087 122.820 0.013 0.000 1.948 24 A HA -0.229 4.116 4.320 0.041 0.000 0.220 24 A C 2.376 180.010 177.584 0.083 0.000 1.177 24 A CA 2.858 54.919 52.037 0.040 0.000 0.636 24 A CB -0.627 18.383 19.000 0.017 0.000 0.815 24 A HN -0.538 7.512 8.150 -0.042 0.075 0.449 25 L N -2.954 118.347 121.223 0.132 0.000 2.270 25 L HA -0.186 4.250 4.340 0.161 0.000 0.210 25 L C 1.154 178.222 176.870 0.330 0.000 1.104 25 L CA 2.190 57.167 54.840 0.229 0.000 0.804 25 L CB -0.176 42.064 42.059 0.303 0.000 0.937 25 L HN -0.294 7.881 8.230 0.097 0.113 0.450 26 F N -1.102 118.906 119.950 0.096 0.000 2.456 26 F HA -0.025 4.727 4.527 0.145 -0.138 0.298 26 F C 0.113 175.934 175.800 0.035 0.000 1.104 26 F CA 1.235 59.230 58.000 -0.007 0.000 1.435 26 F CB 0.131 38.974 39.000 -0.262 0.000 1.078 26 F HN -0.914 7.430 8.300 0.273 0.119 0.546 27 A N -2.204 120.611 122.820 -0.007 0.000 2.021 27 A HA -0.120 4.079 4.320 -0.202 0.000 0.216 27 A C 0.770 178.309 177.584 -0.075 0.000 1.163 27 A CA 1.987 53.973 52.037 -0.086 0.000 0.676 27 A CB -0.241 18.763 19.000 0.006 0.000 0.818 27 A HN 0.120 8.303 8.150 0.111 0.033 0.453 28 K N -3.090 117.305 120.400 -0.009 0.000 2.128 28 K HA -0.032 4.284 4.320 -0.006 0.000 0.202 28 K C 0.819 177.429 176.600 0.016 0.000 1.050 28 K CA 0.968 57.261 56.287 0.010 0.000 0.966 28 K CB 1.148 33.672 32.500 0.040 0.000 0.759 28 K HN -0.512 7.759 8.250 0.035 0.000 0.454 29 T N 0.229 114.816 114.554 0.056 0.000 3.170 29 T HA 0.142 4.529 4.350 0.062 0.000 0.315 29 T C -0.016 174.793 174.700 0.180 0.000 0.967 29 T CA -1.400 60.760 62.100 0.100 0.000 1.024 29 T CB 1.114 70.061 68.868 0.131 0.000 1.018 29 T HN -0.230 8.063 8.240 0.088 0.000 0.449 30 R N 7.996 128.565 120.500 0.113 0.000 2.115 30 R HA -0.177 4.273 4.340 0.184 0.000 0.230 30 R C 0.011 176.498 176.300 0.312 0.000 1.111 30 R CA 1.986 58.200 56.100 0.190 0.000 0.976 30 R CB 0.456 30.814 30.300 0.097 0.000 0.870 30 R HN 0.367 8.674 8.270 0.063 0.000 0.445 31 Y N -3.052 117.371 120.300 0.204 0.000 2.919 31 Y HA 0.259 4.907 4.550 0.163 0.000 0.341 31 Y C -1.537 174.411 175.900 0.080 0.000 1.045 31 Y CA -2.772 55.412 58.100 0.140 0.000 1.218 31 Y CB 0.014 38.529 38.460 0.091 0.000 1.137 31 Y HN -0.617 7.894 8.280 0.425 0.023 0.577 32 P HA 0.166 4.649 4.420 0.105 0.000 0.274 32 P C -1.448 175.875 177.300 0.038 0.000 1.260 32 P CA -0.805 62.331 63.100 0.061 0.000 0.793 32 P CB 1.674 33.355 31.700 -0.033 0.000 1.048 33 D N -2.520 117.909 120.400 0.048 0.000 2.440 33 D HA 0.094 4.747 4.640 0.021 0.000 0.258 33 D C 1.571 177.861 176.300 -0.016 0.000 1.092 33 D CA -1.721 52.299 54.000 0.034 0.000 1.016 33 D CB 1.876 42.729 40.800 0.089 0.000 1.141 33 D HN -0.335 8.076 8.370 0.068 0.000 0.552 34 I N 0.886 121.399 120.570 -0.095 0.000 2.194 34 I HA -0.363 3.734 4.170 -0.121 0.000 0.246 34 I C 0.369 176.408 176.117 -0.130 0.000 1.093 34 I CA 2.707 63.906 61.300 -0.170 0.000 1.355 34 I CB 0.127 37.946 38.000 -0.301 0.000 1.046 34 I HN 0.283 8.430 8.210 -0.105 0.000 0.413 35 F N -1.248 118.697 119.950 -0.008 0.000 2.102 35 F HA -0.364 4.160 4.527 -0.005 0.000 0.298 35 F C 2.122 177.917 175.800 -0.009 0.000 1.105 35 F CA 4.910 62.907 58.000 -0.005 0.000 1.239 35 F CB -1.141 37.859 39.000 0.001 0.000 0.991 35 F HN -0.877 7.332 8.300 -0.136 0.009 0.474 36 M N -1.645 118.065 119.600 0.184 0.000 2.067 36 M HA -0.464 4.078 4.480 0.103 0.000 0.260 36 M C 2.201 178.523 176.300 0.038 0.000 1.069 36 M CA 4.101 59.459 55.300 0.096 0.000 1.117 36 M CB -0.684 31.961 32.600 0.075 0.000 1.334 36 M HN -0.307 8.100 8.290 0.194 0.000 0.407 37 R N -1.802 118.689 120.500 -0.016 0.000 2.103 37 R HA -0.413 3.870 4.340 -0.095 0.000 0.242 37 R C 2.443 178.732 176.300 -0.019 0.000 1.142 37 R CA 3.749 59.811 56.100 -0.064 0.000 0.960 37 R CB -0.414 29.821 30.300 -0.109 0.000 0.858 37 R HN 0.228 8.488 8.270 -0.018 0.000 0.439 38 E N -1.294 118.909 120.200 0.005 0.000 2.051 38 E HA -0.424 3.929 4.350 0.005 0.000 0.192 38 E C 1.984 178.608 176.600 0.038 0.000 0.991 38 E CA 3.153 59.566 56.400 0.022 0.000 0.799 38 E CB -0.246 29.478 29.700 0.040 0.000 0.748 38 E HN 0.036 8.396 8.360 0.007 0.004 0.449 39 E N -0.161 120.074 120.200 0.059 0.000 2.021 39 E HA -0.383 3.997 4.350 0.050 0.000 0.200 39 E C 2.480 179.098 176.600 0.031 0.000 1.015 39 E CA 3.127 59.557 56.400 0.050 0.000 0.824 39 E CB -0.041 29.693 29.700 0.056 0.000 0.762 39 E HN -0.488 7.921 8.360 0.080 0.000 0.454 40 V N 0.233 120.164 119.914 0.028 0.000 2.219 40 V HA -0.534 3.597 4.120 0.019 0.000 0.248 40 V C 2.106 178.210 176.094 0.018 0.000 1.053 40 V CA 4.150 66.462 62.300 0.021 0.000 1.009 40 V CB -0.438 31.399 31.823 0.024 0.000 0.636 40 V HN -0.422 7.787 8.190 0.032 0.000 0.445 41 A N -2.631 120.199 122.820 0.017 0.000 2.093 41 A HA -0.334 4.022 4.320 0.028 -0.020 0.222 41 A C 1.957 179.551 177.584 0.016 0.000 1.162 41 A CA 2.922 54.970 52.037 0.019 0.000 0.655 41 A CB -0.823 18.185 19.000 0.013 0.000 0.805 41 A HN -0.213 7.943 8.150 0.011 0.000 0.461 42 L N -4.954 116.279 121.223 0.017 0.000 2.354 42 L HA -0.135 4.213 4.340 0.012 0.000 0.212 42 L C 1.552 178.430 176.870 0.013 0.000 1.091 42 L CA 1.565 56.414 54.840 0.015 0.000 0.828 42 L CB 0.127 42.198 42.059 0.020 0.000 0.973 42 L HN -0.409 7.652 8.230 0.019 0.181 0.461 43 K N 0.074 120.482 120.400 0.013 0.000 2.020 43 K HA -0.142 4.183 4.320 0.009 0.000 0.206 43 K C 1.601 178.206 176.600 0.007 0.000 1.038 43 K CA 2.600 58.893 56.287 0.010 0.000 0.947 43 K CB 0.684 33.190 32.500 0.010 0.000 0.744 43 K HN -0.165 7.874 8.250 0.016 0.221 0.442 44 I N -6.827 113.748 120.570 0.007 0.000 3.241 44 I HA -0.175 3.997 4.170 0.003 0.000 0.280 44 I C 0.026 176.148 176.117 0.008 0.000 1.320 44 I CA 1.119 62.423 61.300 0.007 0.000 1.413 44 I CB 0.000 38.007 38.000 0.010 0.000 1.060 44 I HN -0.077 8.139 8.210 0.009 0.000 0.500 45 N N -3.326 115.378 118.700 0.007 0.000 2.746 45 N HA -0.404 4.338 4.740 0.003 0.000 0.250 45 N C -1.793 173.717 175.510 0.000 0.000 1.055 45 N CA 1.441 54.493 53.050 0.002 0.000 0.699 45 N CB -2.221 36.264 38.487 -0.002 0.000 0.919 45 N HN -0.082 8.184 8.380 0.009 0.119 0.548 46 L N -1.903 119.326 121.223 0.009 0.000 2.393 46 L HA 0.507 4.843 4.340 -0.008 0.000 0.260 46 L C -2.587 174.293 176.870 0.017 0.000 1.002 46 L CA -3.314 51.533 54.840 0.011 0.000 0.818 46 L CB 2.868 44.950 42.059 0.039 0.000 1.369 46 L HN -0.274 7.852 8.230 0.014 0.112 0.412 47 P HA 0.140 4.565 4.420 0.008 0.000 0.271 47 P C 0.481 177.797 177.300 0.027 0.000 1.226 47 P CA -0.731 62.377 63.100 0.014 0.000 0.765 47 P CB 0.912 32.616 31.700 0.007 0.000 0.835 48 E N 5.591 125.800 120.200 0.014 0.000 2.279 48 E HA -0.534 3.818 4.350 0.004 0.000 0.205 48 E C 1.643 178.254 176.600 0.018 0.000 1.028 48 E CA 4.132 60.535 56.400 0.006 0.000 0.830 48 E CB -0.376 29.317 29.700 -0.012 0.000 0.736 48 E HN 0.670 9.034 8.360 0.007 0.000 0.478 49 S N -1.663 114.053 115.700 0.028 0.000 2.343 49 S HA -0.253 4.236 4.470 0.031 0.000 0.219 49 S C 2.214 176.869 174.600 0.091 0.000 1.033 49 S CA 3.162 61.388 58.200 0.043 0.000 1.014 49 S CB -0.545 62.675 63.200 0.033 0.000 0.915 49 S HN 0.041 8.320 8.310 0.021 0.044 0.435 50 R N 0.934 121.502 120.500 0.112 0.000 2.119 50 R HA -0.338 4.137 4.340 0.225 0.000 0.246 50 R C 2.541 179.036 176.300 0.326 0.000 1.146 50 R CA 2.871 59.101 56.100 0.217 0.000 0.962 50 R CB -0.640 29.759 30.300 0.165 0.000 0.863 50 R HN -0.369 7.946 8.270 0.074 0.000 0.442 51 V N -0.342 119.702 119.914 0.217 0.000 2.255 51 V HA -0.454 3.838 4.120 0.286 0.000 0.247 51 V C 2.204 178.414 176.094 0.194 0.000 1.051 51 V CA 3.850 66.269 62.300 0.199 0.000 1.018 51 V CB -0.974 30.872 31.823 0.039 0.000 0.641 51 V HN -0.611 7.659 8.190 0.145 0.007 0.445 52 Q N -0.863 118.972 119.800 0.057 0.000 2.135 52 Q HA -0.334 3.935 4.340 -0.119 0.000 0.204 52 Q C 2.621 178.704 176.000 0.138 0.000 0.981 52 Q CA 2.768 58.579 55.803 0.014 0.000 0.856 52 Q CB -0.445 28.287 28.738 -0.011 0.000 0.902 52 Q HN -0.561 7.733 8.270 0.040 0.000 0.425 53 V N 0.173 120.196 119.914 0.181 0.000 2.221 53 V HA -0.406 3.780 4.120 0.109 0.000 0.242 53 V C 1.641 177.863 176.094 0.214 0.000 1.041 53 V CA 3.570 65.976 62.300 0.177 0.000 0.995 53 V CB -1.044 30.892 31.823 0.188 0.000 0.635 53 V HN 0.021 8.230 8.190 0.178 0.088 0.448 54 W N 1.141 122.509 121.300 0.115 0.000 2.274 54 W HA -0.526 4.084 4.660 -0.084 0.000 0.314 54 W C 2.044 178.468 176.519 -0.158 0.000 1.254 54 W CA 4.276 61.579 57.345 -0.070 0.000 1.265 54 W CB -0.091 29.190 29.460 -0.298 0.000 1.141 54 W HN 0.072 8.564 8.180 0.520 0.000 0.505 55 F N -3.245 116.744 119.950 0.065 0.000 2.134 55 F HA -0.534 3.759 4.527 -0.390 0.000 0.299 55 F C 1.986 177.586 175.800 -0.334 0.000 1.097 55 F CA 4.226 62.123 58.000 -0.171 0.000 1.264 55 F CB -0.321 38.689 39.000 0.016 0.000 1.001 55 F HN -0.389 8.362 8.300 0.768 0.010 0.479 56 K N -0.215 120.176 120.400 -0.015 0.000 2.031 56 K HA -0.339 3.942 4.320 -0.064 0.000 0.205 56 K C 2.204 178.702 176.600 -0.170 0.000 1.049 56 K CA 3.324 59.569 56.287 -0.071 0.000 0.939 56 K CB -0.321 32.174 32.500 -0.008 0.000 0.717 56 K HN 0.295 8.496 8.250 0.096 0.107 0.438 57 N N -0.759 117.822 118.700 -0.198 0.000 2.223 57 N HA -0.330 4.316 4.740 -0.157 0.000 0.185 57 N C 1.935 177.202 175.510 -0.405 0.000 1.016 57 N CA 3.039 55.946 53.050 -0.238 0.000 0.863 57 N CB 0.180 38.558 38.487 -0.182 0.000 0.983 57 N HN 0.173 8.360 8.380 -0.136 0.112 0.429 58 R N -1.091 118.981 120.500 -0.712 0.000 2.055 58 R HA -0.106 3.780 4.340 -0.758 0.000 0.228 58 R C 2.328 178.278 176.300 -0.584 0.000 1.143 58 R CA 1.620 57.169 56.100 -0.917 0.000 0.945 58 R CB -0.081 29.127 30.300 -1.820 0.000 0.841 58 R HN 0.001 7.682 8.270 -0.780 0.122 0.429 59 R N 0.219 120.403 120.500 -0.527 0.000 2.103 59 R HA -0.323 3.965 4.340 -0.087 0.000 0.242 59 R C 2.176 178.408 176.300 -0.112 0.000 1.142 59 R CA 3.092 59.081 56.100 -0.185 0.000 0.960 59 R CB -0.131 30.152 30.300 -0.028 0.000 0.858 59 R HN -0.201 7.668 8.270 -0.669 0.000 0.439 60 A N -2.316 120.423 122.820 -0.134 0.000 2.093 60 A HA -0.290 4.004 4.320 -0.042 0.000 0.222 60 A C 1.706 179.242 177.584 -0.081 0.000 1.162 60 A CA 2.881 54.868 52.037 -0.084 0.000 0.655 60 A CB -0.961 17.986 19.000 -0.088 0.000 0.805 60 A HN 0.245 8.175 8.150 -0.182 0.111 0.461 61 K N -0.546 119.782 120.400 -0.121 0.000 2.097 61 K HA -0.274 3.994 4.320 -0.087 0.000 0.206 61 K C 1.436 178.003 176.600 -0.055 0.000 1.049 61 K CA 2.769 58.997 56.287 -0.098 0.000 0.933 61 K CB -0.030 32.389 32.500 -0.136 0.000 0.717 61 K HN -0.109 7.850 8.250 -0.178 0.184 0.442 62 C N -4.675 114.603 119.300 -0.038 0.000 2.399 62 C HA -0.393 4.064 4.460 -0.005 0.000 0.282 62 C C 1.183 176.168 174.990 -0.008 0.000 1.227 62 C CA 2.828 61.842 59.018 -0.007 0.000 1.827 62 C CB -0.859 26.893 27.740 0.019 0.000 2.068 62 C HN 0.270 8.352 8.230 -0.048 0.120 0.500 63 R N -0.293 120.198 120.500 -0.014 0.000 2.090 63 R HA -0.137 4.201 4.340 -0.004 0.000 0.219 63 R C 2.618 178.908 176.300 -0.016 0.000 1.100 63 R CA 2.285 58.378 56.100 -0.011 0.000 0.991 63 R CB 0.333 30.628 30.300 -0.009 0.000 0.893 63 R HN -0.609 7.482 8.270 -0.023 0.165 0.443 64 Q N -0.962 118.823 119.800 -0.025 0.000 2.439 64 Q HA -0.214 4.114 4.340 -0.021 0.000 0.211 64 Q C 1.686 177.673 176.000 -0.022 0.000 0.978 64 Q CA 2.106 57.893 55.803 -0.026 0.000 0.897 64 Q CB -0.696 28.020 28.738 -0.037 0.000 0.956 64 Q HN -0.508 7.658 8.270 -0.033 0.084 0.483 65 Q N 0.672 120.460 119.800 -0.020 0.000 2.823 65 Q HA 0.043 4.373 4.340 -0.016 0.000 0.370 65 Q C -1.487 174.507 176.000 -0.009 0.000 1.110 65 Q CA -1.672 54.121 55.803 -0.015 0.000 0.990 65 Q CB -1.091 27.638 28.738 -0.016 0.000 1.383 65 Q HN -0.464 7.717 8.270 -0.021 0.076 0.430 66 Q N -1.334 118.461 119.800 -0.009 0.000 2.406 66 Q HA -0.523 3.814 4.340 -0.005 0.000 0.339 66 Q C -0.942 175.056 176.000 -0.003 0.000 1.337 66 Q CA 0.447 56.247 55.803 -0.006 0.000 0.985 66 Q CB -1.570 27.165 28.738 -0.005 0.000 1.216 66 Q HN -0.299 7.882 8.270 -0.011 0.082 0.415 67 Q N -0.967 118.831 119.800 -0.003 0.000 2.436 67 Q HA -0.375 3.965 4.340 0.001 0.000 0.326 67 Q C -0.006 175.995 176.000 0.001 0.000 1.079 67 Q CA 1.012 56.816 55.803 0.000 0.000 1.049 67 Q CB 0.528 29.268 28.738 0.002 0.000 1.047 67 Q HN -0.867 7.403 8.270 -0.005 -0.002 0.386 68 Q N 6.642 126.443 119.800 0.002 0.000 2.489 68 Q HA -0.135 4.206 4.340 0.001 0.000 0.231 68 Q C -0.756 175.245 176.000 0.002 0.000 1.273 68 Q CA 0.925 56.729 55.803 0.001 0.000 0.898 68 Q CB -0.936 27.803 28.738 0.001 0.000 1.545 68 Q HN 0.404 8.675 8.270 0.002 0.000 0.538 69 Q N 4.158 123.959 119.800 0.002 0.000 2.430 69 Q HA 0.036 4.377 4.340 0.002 0.000 0.253 69 Q C -2.077 173.924 176.000 0.002 0.000 0.945 69 Q CA -0.215 55.590 55.803 0.002 0.000 0.964 69 Q CB 1.913 30.654 28.738 0.004 0.000 1.460 69 Q HN -0.205 8.066 8.270 0.001 0.000 0.428 70 Q N 4.516 124.317 119.800 0.002 0.000 2.314 70 Q HA 0.141 4.481 4.340 0.001 0.000 0.257 70 Q C -0.713 175.288 176.000 0.002 0.000 0.975 70 Q CA 0.275 56.078 55.803 0.001 0.000 0.933 70 Q CB -0.050 28.688 28.738 0.001 0.000 1.195 70 Q HN 0.430 8.701 8.270 0.002 0.000 0.426 71 N N 4.942 123.643 118.700 0.002 0.000 2.612 71 N HA 0.096 4.838 4.740 0.002 0.000 0.224 71 N C -0.566 174.945 175.510 0.001 0.000 1.051 71 N CA 0.145 53.196 53.050 0.002 0.000 0.889 71 N CB 1.073 39.562 38.487 0.003 0.000 1.449 71 N HN 0.669 9.050 8.380 0.001 0.000 0.442 72 G N -1.356 107.445 108.800 0.001 0.000 2.556 72 G HA2 -0.048 3.912 3.960 0.001 0.000 0.114 72 G HA3 -0.048 3.912 3.960 0.001 0.000 0.114 72 G C -1.330 173.571 174.900 0.000 0.000 0.956 72 G CA -0.180 44.920 45.100 0.001 0.000 1.263 72 G HN -0.022 8.269 8.290 0.001 0.000 0.486 73 G N -0.914 107.886 108.800 0.001 0.000 2.350 73 G HA2 0.528 4.488 3.960 -0.000 0.000 0.305 73 G HA3 0.528 4.488 3.960 -0.000 0.000 0.305 73 G C -2.135 172.765 174.900 0.000 0.000 1.479 73 G CA 0.446 45.546 45.100 0.000 0.000 0.949 73 G HN 0.551 8.841 8.290 0.001 0.000 0.651 74 Q N -0.315 119.485 119.800 -0.000 0.000 2.545 74 Q HA 0.097 4.437 4.340 0.000 0.000 0.273 74 Q C -1.377 174.623 176.000 -0.001 0.000 0.975 74 Q CA -0.399 55.404 55.803 -0.000 0.000 0.876 74 Q CB 2.021 30.759 28.738 0.000 0.000 1.472 74 Q HN 0.233 8.503 8.270 -0.000 0.000 0.389 75 S N 1.786 117.485 115.700 -0.000 0.000 2.632 75 S HA 0.293 4.762 4.470 -0.001 0.000 0.271 75 S C -0.605 173.994 174.600 -0.001 0.000 1.260 75 S CA -0.286 57.914 58.200 -0.001 0.000 1.010 75 S CB 0.776 63.976 63.200 -0.001 0.000 0.965 75 S HN 0.249 8.559 8.310 -0.000 0.000 0.534 76 G N 2.059 110.859 108.800 -0.001 0.000 3.446 76 G HA2 0.088 4.047 3.960 -0.001 0.000 0.314 76 G HA3 0.088 4.047 3.960 -0.002 0.000 0.314 76 G C -2.093 172.806 174.900 -0.001 0.000 1.539 76 G CA -0.661 44.438 45.100 -0.001 0.000 0.848 76 G HN 0.313 8.603 8.290 -0.001 0.000 0.488 77 P HA 0.551 4.971 4.420 -0.001 0.000 0.282 77 P C -1.029 176.271 177.300 -0.001 0.000 1.286 77 P CA -0.257 62.842 63.100 -0.001 0.000 0.777 77 P CB 1.421 33.120 31.700 -0.001 0.000 1.184 78 S N -1.668 114.031 115.700 -0.001 0.000 2.634 78 S HA 0.442 4.912 4.470 -0.001 0.000 0.296 78 S C -0.676 173.923 174.600 -0.001 0.000 1.104 78 S CA -0.251 57.948 58.200 -0.001 0.000 0.920 78 S CB 1.673 64.873 63.200 -0.001 0.000 1.111 78 S HN 0.404 8.713 8.310 -0.001 0.000 0.493 79 S N 0.159 115.858 115.700 -0.001 0.000 2.766 79 S HA 0.851 5.321 4.470 -0.000 0.000 0.307 79 S C -0.358 174.242 174.600 -0.000 0.000 1.121 79 S CA -0.781 57.419 58.200 -0.000 0.000 0.980 79 S CB 1.700 64.900 63.200 -0.000 0.000 1.159 79 S HN 0.321 8.631 8.310 -0.001 0.000 0.546 80 G N 0.000 108.800 108.800 -0.000 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 80 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 80 G HN 0.000 8.290 8.290 -0.000 0.000 0.925