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 2vxe_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAMAMSGGLP ELGSKISLIS KADIRYEGRL YTVDPQECTI ALSSVRSFGT DATA SEQUENCE EDRDTQFQIA PQSQIYDYIL FRGSDIKDIR VVNNHTLP 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.900 174.900 0.000 0.000 0.946 -3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 -2 A N 0.770 123.590 122.820 -0.000 0.000 1.969 -2 A HA 0.009 4.329 4.320 0.000 0.000 0.218 -2 A C 0.759 178.343 177.584 0.000 0.000 1.169 -2 A CA 0.948 52.985 52.037 -0.000 0.000 0.635 -2 A CB 0.296 19.295 19.000 -0.001 0.000 0.810 -2 A HN 0.138 8.288 8.150 -0.001 0.000 0.445 -1 M N -1.274 118.326 119.600 -0.000 0.000 2.264 -1 M HA 0.066 4.546 4.480 -0.000 0.000 0.352 -1 M C -0.370 175.930 176.300 0.000 0.000 1.173 -1 M CA -0.623 54.677 55.300 -0.001 0.000 1.075 -1 M CB 1.211 33.809 32.600 -0.002 0.000 1.621 -1 M HN -0.594 7.679 8.290 -0.001 0.017 0.457 0 A N 4.118 126.939 122.820 0.001 0.000 1.969 0 A HA -0.090 4.233 4.320 0.004 0.000 0.218 0 A C 0.365 177.950 177.584 0.002 0.000 1.169 0 A CA 1.254 53.292 52.037 0.003 0.000 0.635 0 A CB 0.209 19.212 19.000 0.004 0.000 0.810 0 A HN 0.254 8.405 8.150 0.001 0.000 0.445 1 M N -1.882 117.717 119.600 -0.001 0.000 2.602 1 M HA 0.237 4.715 4.480 -0.002 0.000 0.312 1 M C -1.263 175.034 176.300 -0.005 0.000 1.181 1 M CA -0.333 54.964 55.300 -0.004 0.000 0.910 1 M CB 2.036 34.631 32.600 -0.009 0.000 1.723 1 M HN -0.479 7.793 8.290 -0.002 0.016 0.459 2 S N 2.344 118.041 115.700 -0.006 0.000 2.599 2 S HA 0.296 4.762 4.470 -0.006 0.000 0.287 2 S C -0.455 174.140 174.600 -0.008 0.000 1.105 2 S CA -0.966 57.231 58.200 -0.006 0.000 0.899 2 S CB 2.397 65.595 63.200 -0.003 0.000 1.100 2 S HN 0.102 8.408 8.310 -0.006 0.000 0.482 3 G N 0.972 109.768 108.800 -0.007 0.000 2.831 3 G HA2 0.288 4.243 3.960 -0.009 0.000 0.200 3 G HA3 0.288 4.243 3.960 -0.009 0.000 0.200 3 G C 0.143 175.040 174.900 -0.006 0.000 1.130 3 G CA -0.034 45.061 45.100 -0.008 0.000 0.678 3 G HN 0.246 8.532 8.290 -0.006 0.000 0.795 4 G N 0.343 109.140 108.800 -0.005 0.000 2.404 4 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.215 4 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.215 4 G C 0.353 175.252 174.900 -0.003 0.000 1.174 4 G CA 0.068 45.166 45.100 -0.004 0.000 0.780 4 G HN -0.145 8.142 8.290 -0.005 0.000 0.537 5 L N 2.370 123.591 121.223 -0.003 0.000 2.325 5 L HA 0.232 4.570 4.340 -0.004 0.000 0.284 5 L C -2.239 174.630 176.870 -0.002 0.000 1.089 5 L CA -1.995 52.843 54.840 -0.003 0.000 0.836 5 L CB 0.751 42.808 42.059 -0.004 0.000 1.184 5 L HN -0.598 7.629 8.230 -0.004 0.000 0.444 6 P HA 0.097 4.519 4.420 0.003 0.000 0.271 6 P C -1.187 176.115 177.300 0.004 0.000 1.216 6 P CA -0.611 62.491 63.100 0.003 0.000 0.771 6 P CB 0.683 32.386 31.700 0.006 0.000 0.864 7 E N 2.227 122.432 120.200 0.007 0.000 2.415 7 E HA -0.097 4.256 4.350 0.006 0.000 0.263 7 E C 0.289 176.896 176.600 0.012 0.000 0.995 7 E CA -0.022 56.384 56.400 0.010 0.000 0.915 7 E CB 0.342 30.050 29.700 0.015 0.000 0.951 7 E HN 0.127 8.492 8.360 0.008 0.000 0.449 8 L N 2.598 123.826 121.223 0.008 0.000 2.485 8 L HA -0.470 3.873 4.340 0.006 0.000 0.275 8 L C 1.748 178.634 176.870 0.027 0.000 1.207 8 L CA 1.496 56.341 54.840 0.009 0.000 0.855 8 L CB -0.158 41.898 42.059 -0.004 0.000 1.114 8 L HN 0.266 8.499 8.230 0.004 0.000 0.485 9 G N 2.369 111.195 108.800 0.042 0.000 2.179 9 G HA2 -0.450 3.542 3.960 0.052 0.000 0.260 9 G HA3 -0.450 3.555 3.960 0.074 0.000 0.260 9 G C 0.114 175.044 174.900 0.049 0.000 0.977 9 G CA -0.167 44.966 45.100 0.056 0.000 0.641 9 G HN 0.320 8.636 8.290 0.044 0.000 0.533 10 S N 1.675 117.400 115.700 0.041 0.000 2.568 10 S HA -0.061 4.434 4.470 0.040 0.000 0.282 10 S C -0.232 174.396 174.600 0.047 0.000 1.338 10 S CA 1.352 59.577 58.200 0.040 0.000 1.045 10 S CB 0.738 63.957 63.200 0.033 0.000 0.873 10 S HN -0.615 7.639 8.310 0.036 0.078 0.516 11 K N 2.772 123.202 120.400 0.049 0.000 2.297 11 K HA 0.230 4.712 4.320 0.060 -0.125 0.286 11 K C -1.367 175.269 176.600 0.059 0.000 1.053 11 K CA -0.022 56.299 56.287 0.058 0.000 0.940 11 K CB 0.241 32.778 32.500 0.061 0.000 1.019 11 K HN 0.342 8.620 8.250 0.047 0.000 0.475 12 I N 4.537 125.146 120.570 0.065 0.000 2.569 12 I HA 0.347 4.548 4.170 0.052 0.000 0.296 12 I C -1.696 174.471 176.117 0.083 0.000 1.028 12 I CA -1.195 60.142 61.300 0.061 0.000 1.082 12 I CB 3.885 41.915 38.000 0.050 0.000 1.264 12 I HN 0.040 8.292 8.210 0.070 0.000 0.429 13 S N 3.363 119.109 115.700 0.077 0.000 2.489 13 S HA 0.483 5.153 4.470 0.154 -0.108 0.291 13 S C -1.924 172.718 174.600 0.070 0.000 1.151 13 S CA -0.993 57.269 58.200 0.102 0.000 1.082 13 S CB 1.642 64.890 63.200 0.081 0.000 1.019 13 S HN 0.219 8.563 8.310 0.057 0.000 0.492 14 L N 7.067 128.344 121.223 0.090 0.000 2.409 14 L HA 0.528 4.862 4.340 -0.011 0.000 0.272 14 L C -2.595 174.301 176.870 0.044 0.000 0.980 14 L CA -0.582 54.269 54.840 0.018 0.000 0.826 14 L CB 4.511 46.543 42.059 -0.045 0.000 1.268 14 L HN 0.710 9.032 8.230 0.153 0.000 0.407 15 I N 6.738 127.308 120.570 0.001 0.000 2.330 15 I HA 0.493 4.877 4.170 0.076 -0.168 0.289 15 I C -0.939 175.170 176.117 -0.014 0.000 1.001 15 I CA -1.018 60.296 61.300 0.024 0.000 1.193 15 I CB 1.127 39.131 38.000 0.007 0.000 1.345 15 I HN 0.661 8.855 8.210 -0.026 0.000 0.461 16 S N 7.204 122.927 115.700 0.038 0.000 2.646 16 S HA 0.236 4.635 4.470 -0.119 0.000 0.276 16 S C -0.048 174.566 174.600 0.022 0.000 1.222 16 S CA -0.554 57.634 58.200 -0.021 0.000 1.014 16 S CB 1.560 64.782 63.200 0.038 0.000 0.991 16 S HN 0.168 8.565 8.310 0.146 0.000 0.533 17 K N 3.925 124.327 120.400 0.004 0.000 2.442 17 K HA -0.344 3.980 4.320 0.006 0.000 0.200 17 K C 0.711 177.330 176.600 0.032 0.000 1.045 17 K CA 2.713 59.008 56.287 0.014 0.000 0.937 17 K CB -0.014 32.493 32.500 0.011 0.000 0.757 17 K HN 0.066 8.305 8.250 -0.019 0.000 0.474 18 A N -3.314 119.541 122.820 0.057 0.000 2.411 18 A HA 0.070 4.418 4.320 0.047 0.000 0.251 18 A C -1.273 176.343 177.584 0.052 0.000 1.317 18 A CA -0.630 51.444 52.037 0.061 0.000 0.904 18 A CB -0.890 18.166 19.000 0.093 0.000 0.993 18 A HN -0.264 7.858 8.150 0.075 0.073 0.504 19 D N -4.553 115.871 120.400 0.041 0.000 2.811 19 D HA -0.338 4.314 4.640 0.020 0.000 0.231 19 D C -1.338 174.977 176.300 0.026 0.000 1.157 19 D CA 1.583 55.598 54.000 0.026 0.000 0.716 19 D CB -2.063 38.747 40.800 0.017 0.000 1.077 19 D HN -0.311 7.975 8.370 0.037 0.106 0.428 20 I N -3.105 117.496 120.570 0.052 0.000 2.437 20 I HA 0.025 4.169 4.170 -0.043 0.000 0.298 20 I C -1.082 175.020 176.117 -0.025 0.000 0.984 20 I CA -1.008 60.286 61.300 -0.010 0.000 1.214 20 I CB 2.493 40.520 38.000 0.045 0.000 1.365 20 I HN -0.900 7.339 8.210 0.088 0.023 0.469 21 R N 5.623 126.069 120.500 -0.090 0.000 2.229 21 R HA 0.437 4.964 4.340 0.103 -0.125 0.332 21 R C -1.688 174.617 176.300 0.010 0.000 0.989 21 R CA -1.267 54.869 56.100 0.059 0.000 0.842 21 R CB 1.778 32.143 30.300 0.109 0.000 1.119 21 R HN 0.465 8.672 8.270 -0.105 0.000 0.456 22 Y N 5.394 125.793 120.300 0.164 0.000 2.446 22 Y HA 0.573 5.313 4.550 0.076 -0.144 0.338 22 Y C -1.448 174.537 175.900 0.142 0.000 1.055 22 Y CA -1.521 56.649 58.100 0.117 0.000 1.101 22 Y CB 3.838 42.336 38.460 0.064 0.000 1.221 22 Y HN 0.721 9.208 8.280 0.346 0.000 0.460 23 E N 0.727 121.064 120.200 0.229 0.000 2.331 23 E HA 0.813 5.442 4.350 0.203 -0.157 0.275 23 E C -1.833 174.841 176.600 0.122 0.000 0.895 23 E CA -1.916 54.600 56.400 0.193 0.000 0.753 23 E CB 4.727 34.585 29.700 0.263 0.000 1.216 23 E HN 0.113 8.544 8.360 0.118 0.000 0.434 24 G N 1.754 110.621 108.800 0.111 0.000 2.559 24 G HA2 0.545 4.553 3.960 0.081 0.000 0.291 24 G HA3 0.545 4.665 3.960 0.060 -0.124 0.291 24 G C -2.696 172.242 174.900 0.063 0.000 1.424 24 G CA 0.470 45.616 45.100 0.077 0.000 0.786 24 G HN -0.056 8.303 8.290 0.115 0.000 0.485 25 R N -1.315 119.212 120.500 0.045 0.000 2.390 25 R HA 0.241 4.757 4.340 0.057 -0.142 0.291 25 R C -0.688 175.649 176.300 0.061 0.000 1.070 25 R CA -0.483 55.650 56.100 0.054 0.000 1.014 25 R CB 1.688 32.021 30.300 0.054 0.000 1.007 25 R HN 0.045 8.333 8.270 0.030 0.000 0.466 26 L N 3.580 124.843 121.223 0.066 0.000 2.500 26 L HA -0.170 4.206 4.340 0.059 0.000 0.272 26 L C -1.552 175.388 176.870 0.116 0.000 1.149 26 L CA 1.071 55.953 54.840 0.069 0.000 0.897 26 L CB 0.293 42.380 42.059 0.046 0.000 1.178 26 L HN -0.091 8.174 8.230 0.060 0.000 0.473 27 Y N 9.895 130.158 120.300 -0.061 0.000 2.382 27 Y HA 0.057 4.594 4.550 -0.020 0.000 0.292 27 Y C -0.567 175.326 175.900 -0.013 0.000 1.151 27 Y CA 0.774 58.846 58.100 -0.047 0.000 1.198 27 Y CB 2.525 40.910 38.460 -0.125 0.000 1.195 27 Y HN 0.161 8.525 8.280 0.140 0.000 0.530 28 T N -4.094 110.454 114.554 -0.010 0.000 2.853 28 T HA 0.167 4.445 4.350 -0.119 0.000 0.311 28 T C -2.559 172.145 174.700 0.007 0.000 1.307 28 T CA -0.617 61.442 62.100 -0.068 0.000 1.019 28 T CB 3.226 72.050 68.868 -0.074 0.000 1.264 28 T HN -0.170 8.125 8.240 0.091 0.000 0.497 29 V N 1.171 121.084 119.914 -0.001 0.000 2.971 29 V HA 0.274 4.413 4.120 0.031 0.000 0.309 29 V C -2.412 173.690 176.094 0.014 0.000 1.130 29 V CA -1.735 60.575 62.300 0.016 0.000 0.964 29 V CB 3.864 35.692 31.823 0.009 0.000 1.029 29 V HN 0.232 8.409 8.190 -0.022 0.000 0.427 30 D N 7.429 127.843 120.400 0.023 0.000 2.440 30 D HA 0.484 5.131 4.640 0.012 0.000 0.252 30 D C -1.111 175.199 176.300 0.016 0.000 1.180 30 D CA -2.772 51.239 54.000 0.018 0.000 0.894 30 D CB 2.174 42.989 40.800 0.026 0.000 1.111 30 D HN 0.267 8.655 8.370 0.030 0.000 0.544 31 P HA -0.179 4.247 4.420 0.009 0.000 0.216 31 P C 1.469 178.774 177.300 0.009 0.000 1.153 31 P CA 2.064 65.169 63.100 0.008 0.000 0.848 31 P CB 0.587 32.290 31.700 0.005 0.000 0.787 32 Q N -2.821 116.984 119.800 0.008 0.000 2.331 32 Q HA -0.161 4.182 4.340 0.006 0.000 0.203 32 Q C 0.923 176.929 176.000 0.010 0.000 0.944 32 Q CA 1.373 57.180 55.803 0.007 0.000 0.892 32 Q CB -0.335 28.407 28.738 0.006 0.000 0.983 32 Q HN -0.321 8.019 8.270 0.008 -0.066 0.482 33 E N -3.011 117.197 120.200 0.013 0.000 2.489 33 E HA 0.060 4.418 4.350 0.014 0.000 0.193 33 E C -0.001 176.610 176.600 0.019 0.000 1.057 33 E CA -0.651 55.759 56.400 0.016 0.000 0.866 33 E CB -0.168 29.544 29.700 0.020 0.000 0.916 33 E HN -0.461 8.152 8.360 0.014 -0.245 0.500 34 C N -2.619 116.691 119.300 0.018 0.000 4.165 34 C HA -0.371 4.099 4.460 0.016 0.000 0.299 34 C C -1.516 173.491 174.990 0.028 0.000 1.445 34 C CA 0.764 59.793 59.018 0.019 0.000 2.029 34 C CB -1.913 25.836 27.740 0.015 0.000 1.288 34 C HN -0.333 7.714 8.230 0.015 0.191 0.752 35 T N -4.209 110.365 114.554 0.034 0.000 2.896 35 T HA 0.653 5.038 4.350 0.058 0.000 0.297 35 T C -1.617 173.118 174.700 0.057 0.000 1.108 35 T CA -1.669 60.462 62.100 0.051 0.000 1.004 35 T CB 2.507 71.405 68.868 0.050 0.000 1.159 35 T HN -0.342 7.912 8.240 0.030 0.004 0.499 36 I N -5.745 114.873 120.570 0.079 0.000 3.095 36 I HA 0.601 4.808 4.170 0.062 0.000 0.310 36 I C -3.042 173.125 176.117 0.085 0.000 1.196 36 I CA -2.156 59.189 61.300 0.076 0.000 0.985 36 I CB 4.554 42.595 38.000 0.069 0.000 1.250 36 I HN 0.397 8.666 8.210 0.099 0.000 0.446 37 A N 0.061 122.910 122.820 0.049 0.000 2.381 37 A HA 0.740 5.133 4.320 -0.091 -0.128 0.299 37 A C -2.242 175.238 177.584 -0.174 0.000 1.049 37 A CA -1.388 50.601 52.037 -0.080 0.000 0.715 37 A CB 3.075 22.094 19.000 0.030 0.000 1.222 37 A HN 0.286 8.467 8.150 0.052 0.000 0.428 38 L N 2.990 124.058 121.223 -0.259 0.000 2.331 38 L HA 0.732 5.133 4.340 -0.064 -0.099 0.275 38 L C -0.908 175.743 176.870 -0.365 0.000 1.022 38 L CA -1.600 53.140 54.840 -0.166 0.000 0.812 38 L CB 3.116 45.178 42.059 0.006 0.000 1.257 38 L HN -0.017 8.045 8.230 -0.280 0.000 0.435 39 S N -0.151 115.405 115.700 -0.241 0.000 2.568 39 S HA 0.725 5.115 4.470 -0.386 -0.151 0.302 39 S C -0.309 174.226 174.600 -0.108 0.000 1.082 39 S CA -1.583 56.438 58.200 -0.299 0.000 1.009 39 S CB 3.121 66.057 63.200 -0.440 0.000 1.069 39 S HN 0.806 9.061 8.310 -0.092 0.000 0.500 40 S N 1.210 116.869 115.700 -0.069 0.000 3.312 40 S HA -0.462 4.083 4.470 0.001 -0.075 0.423 40 S C -1.770 172.841 174.600 0.019 0.000 0.840 40 S CA 1.412 59.605 58.200 -0.011 0.000 1.357 40 S CB -1.441 61.752 63.200 -0.012 0.000 0.969 40 S HN 0.701 8.850 8.310 -0.085 0.110 0.641 41 V N 2.401 122.352 119.914 0.062 0.000 2.962 41 V HA 0.871 5.193 4.120 0.069 -0.161 0.313 41 V C -2.565 173.615 176.094 0.144 0.000 1.099 41 V CA -2.658 59.704 62.300 0.103 0.000 0.971 41 V CB 4.126 36.032 31.823 0.138 0.000 1.028 41 V HN -0.268 7.974 8.190 0.087 0.000 0.430 42 R N 3.710 124.248 120.500 0.063 0.000 2.771 42 R HA 0.490 4.917 4.340 0.145 0.000 0.274 42 R C -2.099 174.125 176.300 -0.127 0.000 0.987 42 R CA -1.721 54.375 56.100 -0.008 0.000 0.908 42 R CB 3.047 33.241 30.300 -0.178 0.000 1.213 42 R HN 0.688 8.966 8.270 0.014 0.000 0.468 43 S N 0.355 115.992 115.700 -0.105 0.000 2.475 43 S HA 0.442 4.780 4.470 -0.464 -0.146 0.298 43 S C -0.469 173.919 174.600 -0.353 0.000 1.119 43 S CA -0.903 57.096 58.200 -0.335 0.000 1.085 43 S CB 1.942 64.983 63.200 -0.265 0.000 1.028 43 S HN 0.240 8.564 8.310 0.024 0.000 0.489 44 F N 3.504 123.356 119.950 -0.164 0.000 2.270 44 F HA 0.008 4.504 4.527 -0.051 0.000 0.295 44 F C 0.290 176.040 175.800 -0.084 0.000 1.087 44 F CA 1.986 59.932 58.000 -0.090 0.000 1.365 44 F CB 0.740 39.690 39.000 -0.084 0.000 1.056 44 F HN -0.232 8.014 8.300 -0.091 0.000 0.506 45 G N -3.245 105.593 108.800 0.063 0.000 2.316 45 G HA2 0.089 4.078 3.960 0.048 0.000 0.296 45 G HA3 0.089 4.057 3.960 0.012 0.000 0.296 45 G C -1.601 173.293 174.900 -0.011 0.000 1.399 45 G CA 0.001 45.115 45.100 0.023 0.000 0.833 45 G HN -0.397 7.900 8.290 0.012 0.000 0.565 46 T N -1.992 112.566 114.554 0.008 0.000 3.084 46 T HA 0.160 4.511 4.350 0.001 0.000 0.270 46 T C 0.659 175.373 174.700 0.023 0.000 1.008 46 T CA -0.373 61.736 62.100 0.014 0.000 0.900 46 T CB 0.663 69.550 68.868 0.032 0.000 1.084 46 T HN -0.169 8.084 8.240 0.021 0.000 0.538 47 E N 1.931 122.145 120.200 0.023 0.000 2.233 47 E HA -0.340 4.227 4.350 0.032 -0.198 0.199 47 E C 0.682 177.294 176.600 0.021 0.000 1.004 47 E CA 2.536 58.951 56.400 0.025 0.000 0.819 47 E CB -0.262 29.451 29.700 0.021 0.000 0.738 47 E HN -0.107 8.207 8.360 0.022 0.060 0.478 48 D N -1.810 118.598 120.400 0.014 0.000 2.078 48 D HA -0.144 4.502 4.640 0.009 0.000 0.193 48 D C 1.252 177.563 176.300 0.018 0.000 0.990 48 D CA 2.673 56.680 54.000 0.011 0.000 0.827 48 D CB -0.285 40.518 40.800 0.005 0.000 0.975 48 D HN 0.188 8.520 8.370 0.011 0.045 0.451 49 R N -2.013 118.500 120.500 0.022 0.000 2.356 49 R HA 0.100 4.454 4.340 0.024 0.000 0.234 49 R C -0.285 176.035 176.300 0.033 0.000 0.929 49 R CA -0.588 55.527 56.100 0.026 0.000 1.084 49 R CB 0.357 30.674 30.300 0.027 0.000 1.105 49 R HN -0.416 7.867 8.270 0.021 0.000 0.515 50 D N -0.078 120.344 120.400 0.036 0.000 2.335 50 D HA -0.113 4.554 4.640 0.046 0.000 0.236 50 D C -0.185 176.148 176.300 0.054 0.000 1.297 50 D CA 0.096 54.123 54.000 0.046 0.000 0.906 50 D CB 0.084 40.914 40.800 0.049 0.000 1.164 50 D HN -0.624 7.558 8.370 0.032 0.207 0.469 51 T N -1.037 113.556 114.554 0.066 0.000 2.828 51 T HA -0.004 4.386 4.350 0.066 0.000 0.290 51 T C 0.230 175.016 174.700 0.143 0.000 1.019 51 T CA -0.516 61.636 62.100 0.085 0.000 1.031 51 T CB 0.780 69.684 68.868 0.060 0.000 1.001 51 T HN -0.099 8.180 8.240 0.064 0.000 0.531 52 Q N -0.821 119.100 119.800 0.201 0.000 2.482 52 Q HA -0.149 4.266 4.340 0.125 0.000 0.209 52 Q C -0.358 175.816 176.000 0.290 0.000 0.961 52 Q CA 0.741 56.670 55.803 0.211 0.000 0.945 52 Q CB 0.093 28.950 28.738 0.198 0.000 1.012 52 Q HN 0.194 8.577 8.270 0.189 0.000 0.515 53 F N -0.364 119.593 119.950 0.011 0.000 2.399 53 F HA 0.157 4.690 4.527 0.010 0.000 0.328 53 F C -0.296 175.511 175.800 0.012 0.000 1.084 53 F CA -1.249 56.758 58.000 0.011 0.000 1.053 53 F CB 1.134 40.141 39.000 0.012 0.000 1.209 53 F HN -0.627 7.907 8.300 0.510 0.072 0.502 54 Q N 0.563 120.436 119.800 0.121 0.000 2.337 54 Q HA -0.047 4.329 4.340 0.059 0.000 0.270 54 Q C -0.553 175.506 176.000 0.099 0.000 1.002 54 Q CA 0.468 56.316 55.803 0.075 0.000 0.888 54 Q CB 0.483 29.238 28.738 0.028 0.000 1.222 54 Q HN 0.055 8.352 8.270 0.045 0.000 0.400 55 I N 0.782 121.397 120.570 0.075 0.000 2.474 55 I HA 0.179 4.395 4.170 0.077 0.000 0.294 55 I C -0.573 175.574 176.117 0.050 0.000 1.005 55 I CA -0.605 60.736 61.300 0.068 0.000 1.113 55 I CB 1.792 39.832 38.000 0.067 0.000 1.289 55 I HN 0.087 8.335 8.210 0.063 0.000 0.436 56 A N 7.736 130.583 122.820 0.046 0.000 2.331 56 A HA 0.410 4.747 4.320 0.030 0.000 0.283 56 A C -2.128 175.475 177.584 0.031 0.000 1.142 56 A CA -1.212 50.845 52.037 0.034 0.000 0.812 56 A CB -0.355 18.663 19.000 0.030 0.000 1.074 56 A HN 0.137 8.317 8.150 0.051 0.000 0.497 57 P HA 0.043 4.478 4.420 0.025 0.000 0.269 57 P C -1.177 176.129 177.300 0.009 0.000 1.209 57 P CA -0.295 62.817 63.100 0.019 0.000 0.776 57 P CB 0.632 32.342 31.700 0.016 0.000 0.876 58 Q N 2.347 122.150 119.800 0.005 0.000 2.331 58 Q HA 0.156 4.485 4.340 -0.017 0.000 0.257 58 Q C 0.087 176.051 176.000 -0.059 0.000 0.957 58 Q CA -0.100 55.693 55.803 -0.018 0.000 0.923 58 Q CB 0.289 29.039 28.738 0.019 0.000 1.212 58 Q HN 0.394 8.670 8.270 0.010 0.000 0.443 59 S N 4.229 119.888 115.700 -0.067 0.000 2.439 59 S HA -0.044 4.385 4.470 -0.068 0.000 0.224 59 S C 0.009 174.537 174.600 -0.120 0.000 1.029 59 S CA 0.543 58.697 58.200 -0.077 0.000 0.946 59 S CB 0.570 63.738 63.200 -0.053 0.000 0.797 59 S HN 0.502 8.779 8.310 -0.056 0.000 0.504 60 Q N 1.125 120.829 119.800 -0.160 0.000 2.361 60 Q HA -0.019 4.221 4.340 -0.166 0.000 0.276 60 Q C -0.939 174.857 176.000 -0.339 0.000 1.022 60 Q CA -0.136 55.531 55.803 -0.226 0.000 0.898 60 Q CB 0.878 29.465 28.738 -0.253 0.000 1.246 60 Q HN -0.136 8.049 8.270 -0.141 0.000 0.410 61 I N 1.301 121.707 120.570 -0.272 0.000 2.488 61 I HA -0.066 3.965 4.170 -0.231 0.000 0.299 61 I C -0.113 175.833 176.117 -0.285 0.000 0.984 61 I CA -1.850 59.306 61.300 -0.240 0.000 1.250 61 I CB 0.433 38.368 38.000 -0.108 0.000 1.389 61 I HN -0.107 7.984 8.210 -0.198 0.000 0.488 62 Y N 5.267 125.561 120.300 -0.010 0.000 2.425 62 Y HA -0.024 4.521 4.550 -0.008 0.000 0.347 62 Y C 0.336 176.224 175.900 -0.020 0.000 0.976 62 Y CA -0.460 57.635 58.100 -0.009 0.000 1.190 62 Y CB -0.199 38.261 38.460 -0.001 0.000 1.136 62 Y HN 0.007 8.332 8.280 0.074 0.000 0.517 63 D N 5.002 125.472 120.400 0.117 0.000 2.133 63 D HA -0.347 4.302 4.640 0.016 0.000 0.195 63 D C -0.725 175.619 176.300 0.072 0.000 0.997 63 D CA 3.259 57.294 54.000 0.058 0.000 0.840 63 D CB 0.740 41.567 40.800 0.046 0.000 0.947 63 D HN 0.530 8.960 8.370 0.101 0.000 0.452 64 Y N -3.939 116.329 120.300 -0.054 0.000 2.399 64 Y HA 0.482 5.119 4.550 -0.144 -0.173 0.327 64 Y C -1.540 174.268 175.900 -0.152 0.000 1.111 64 Y CA -0.808 57.216 58.100 -0.127 0.000 1.047 64 Y CB 2.807 41.169 38.460 -0.163 0.000 1.259 64 Y HN -0.787 7.594 8.280 0.195 0.016 0.434 65 I N 7.895 128.359 120.570 -0.177 0.000 2.466 65 I HA 0.233 4.254 4.170 -0.249 0.000 0.289 65 I C -2.101 173.745 176.117 -0.451 0.000 1.026 65 I CA -1.085 59.999 61.300 -0.359 0.000 1.078 65 I CB 3.751 41.383 38.000 -0.615 0.000 1.249 65 I HN 0.421 8.388 8.210 -0.404 0.000 0.429 66 L N 6.908 127.937 121.223 -0.322 0.000 2.312 66 L HA 0.223 4.525 4.340 -0.064 0.000 0.281 66 L C -1.343 175.288 176.870 -0.400 0.000 1.070 66 L CA 0.112 54.840 54.840 -0.188 0.000 0.805 66 L CB 1.313 43.373 42.059 0.002 0.000 1.174 66 L HN 0.267 8.341 8.230 -0.260 0.000 0.434 67 F N 6.558 126.482 119.950 -0.043 0.000 2.561 67 F HA 0.244 4.717 4.527 -0.090 0.000 0.313 67 F C -1.530 174.246 175.800 -0.040 0.000 1.126 67 F CA -1.294 56.662 58.000 -0.073 0.000 0.918 67 F CB 4.048 42.983 39.000 -0.109 0.000 1.199 67 F HN 0.568 8.920 8.300 0.085 0.000 0.444 68 R N 2.406 123.022 120.500 0.194 0.000 2.457 68 R HA 0.316 4.706 4.340 0.084 0.000 0.284 68 R C 0.983 177.321 176.300 0.063 0.000 1.024 68 R CA -0.847 55.311 56.100 0.097 0.000 1.025 68 R CB 1.457 31.797 30.300 0.067 0.000 1.063 68 R HN 0.470 9.062 8.270 0.219 -0.191 0.493 69 G N 1.908 110.730 108.800 0.037 0.000 2.462 69 G HA2 -0.302 3.664 3.960 0.009 0.000 0.220 69 G HA3 -0.302 3.656 3.960 -0.005 0.000 0.220 69 G C -0.101 174.801 174.900 0.002 0.000 1.121 69 G CA 1.945 47.051 45.100 0.009 0.000 0.758 69 G HN -0.009 8.304 8.290 0.039 0.000 0.559 70 S N -0.307 115.401 115.700 0.013 0.000 2.383 70 S HA -0.332 4.141 4.470 0.004 0.000 0.227 70 S C 0.796 175.399 174.600 0.005 0.000 1.026 70 S CA 3.210 61.416 58.200 0.009 0.000 0.981 70 S CB 0.116 63.325 63.200 0.015 0.000 0.818 70 S HN 0.188 8.474 8.310 0.022 0.037 0.472 71 D N -1.303 119.104 120.400 0.012 0.000 2.213 71 D HA -0.037 4.610 4.640 0.011 0.000 0.205 71 D C -0.326 175.951 176.300 -0.039 0.000 0.961 71 D CA 1.400 55.404 54.000 0.007 0.000 0.853 71 D CB 0.457 41.287 40.800 0.050 0.000 0.967 71 D HN -0.642 7.744 8.370 0.026 0.000 0.496 72 I N -1.469 119.052 120.570 -0.081 0.000 2.392 72 I HA -0.042 4.049 4.170 -0.130 0.000 0.295 72 I C -1.217 174.854 176.117 -0.076 0.000 0.985 72 I CA -0.023 61.194 61.300 -0.137 0.000 1.221 72 I CB 1.554 39.381 38.000 -0.289 0.000 1.366 72 I HN -0.884 7.291 8.210 -0.057 0.000 0.467 73 K N 5.308 125.673 120.400 -0.058 0.000 2.370 73 K HA 0.180 4.484 4.320 -0.027 0.000 0.194 73 K C -0.556 176.026 176.600 -0.030 0.000 1.070 73 K CA -0.233 56.034 56.287 -0.033 0.000 0.998 73 K CB 2.089 34.576 32.500 -0.021 0.000 0.911 73 K HN -0.149 8.063 8.250 -0.064 0.000 0.533 74 D N -1.596 118.781 120.400 -0.038 0.000 2.927 74 D HA 0.165 4.792 4.640 -0.022 0.000 0.219 74 D C -2.623 173.659 176.300 -0.031 0.000 1.248 74 D CA 0.326 54.310 54.000 -0.027 0.000 0.861 74 D CB 3.025 43.814 40.800 -0.018 0.000 1.677 74 D HN -0.689 7.650 8.370 -0.052 0.000 0.511 75 I N 2.151 122.708 120.570 -0.022 0.000 2.647 75 I HA 0.583 4.876 4.170 -0.015 -0.133 0.295 75 I C -1.920 174.195 176.117 -0.003 0.000 1.078 75 I CA -1.828 59.463 61.300 -0.015 0.000 1.048 75 I CB 3.113 41.101 38.000 -0.020 0.000 1.239 75 I HN 0.340 8.539 8.210 -0.018 0.000 0.421 76 R N 6.843 127.347 120.500 0.006 0.000 2.584 76 R HA 0.424 4.766 4.340 0.005 0.000 0.276 76 R C -1.991 174.319 176.300 0.017 0.000 1.046 76 R CA -1.090 55.015 56.100 0.008 0.000 0.906 76 R CB 3.836 34.139 30.300 0.005 0.000 1.215 76 R HN 0.191 8.467 8.270 0.011 0.000 0.449 77 V N 3.287 123.211 119.914 0.016 0.000 2.607 77 V HA 0.036 4.173 4.120 0.029 0.000 0.289 77 V C -0.143 175.965 176.094 0.023 0.000 1.053 77 V CA -0.755 61.559 62.300 0.022 0.000 0.996 77 V CB 0.610 32.444 31.823 0.017 0.000 0.995 77 V HN 0.231 8.427 8.190 0.010 0.000 0.476 78 V N 6.675 126.608 119.914 0.031 0.000 2.465 78 V HA -0.024 4.111 4.120 0.024 0.000 0.279 78 V C -0.849 175.264 176.094 0.032 0.000 1.045 78 V CA -0.636 61.682 62.300 0.031 0.000 0.938 78 V CB 0.718 32.565 31.823 0.040 0.000 0.986 78 V HN -0.154 8.058 8.190 0.037 0.000 0.467 79 N N 6.864 125.581 118.700 0.029 0.000 2.424 79 N HA 0.080 4.842 4.740 0.037 0.000 0.271 79 N C -1.210 174.334 175.510 0.056 0.000 0.985 79 N CA -0.635 52.437 53.050 0.036 0.000 0.921 79 N CB 1.280 39.779 38.487 0.019 0.000 1.149 79 N HN 0.250 8.645 8.380 0.024 0.000 0.492 80 N N 3.920 122.665 118.700 0.074 0.000 2.564 80 N HA 0.131 4.913 4.740 0.070 0.000 0.248 80 N C -0.955 174.636 175.510 0.135 0.000 0.986 80 N CA 0.063 53.162 53.050 0.081 0.000 0.921 80 N CB 0.795 39.316 38.487 0.056 0.000 1.136 80 N HN 0.256 8.679 8.380 0.073 0.000 0.509 81 H N 3.982 123.056 119.070 0.008 0.000 2.941 81 H HA 0.417 4.978 4.556 0.008 0.000 0.344 81 H C -0.794 174.538 175.328 0.006 0.000 1.235 81 H CA -0.222 55.830 56.048 0.007 0.000 1.149 81 H CB 1.939 31.705 29.762 0.006 0.000 1.885 81 H HN 0.102 8.477 8.280 0.157 0.000 0.558 82 T N -0.109 114.214 114.554 -0.384 0.000 2.942 82 T HA 0.346 4.656 4.350 -0.067 0.000 0.289 82 T C -1.812 172.849 174.700 -0.065 0.000 1.044 82 T CA -0.880 61.117 62.100 -0.172 0.000 1.023 82 T CB 2.141 70.882 68.868 -0.211 0.000 1.123 82 T HN 0.046 7.596 8.240 -1.149 0.000 0.512 83 L N 0.615 121.833 121.223 -0.010 0.000 2.303 83 L HA 0.418 4.801 4.340 0.071 0.000 0.266 83 L C -1.235 175.639 176.870 0.007 0.000 1.011 83 L CA -2.454 52.404 54.840 0.030 0.000 0.818 83 L CB 0.502 42.583 42.059 0.036 0.000 1.326 83 L HN 0.237 8.455 8.230 -0.020 0.000 0.435 84 P HA 0.000 4.422 4.420 0.003 0.000 0.216 84 P CA 0.000 63.105 63.100 0.009 0.000 0.800 84 P CB 0.000 31.710 31.700 0.016 0.000 0.726