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 2dnq_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMVK LFIGNLPREA TEQEIRSLFE QYGKVLECDI IKNYGFVHIE DATA SEQUENCE DKTAAEDAIR NLHHYKLHGV NINVEASKNK SKASSGPSSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 -6 G C 0.000 174.904 174.900 0.006 0.000 0.946 -6 G CA 0.000 45.105 45.100 0.009 0.000 0.502 -5 S N 0.327 116.031 115.700 0.006 0.000 2.433 -5 S HA 0.161 4.633 4.470 0.003 0.000 0.216 -5 S C 1.095 175.698 174.600 0.004 0.000 1.031 -5 S CA 0.957 59.160 58.200 0.005 0.000 0.931 -5 S CB 1.072 64.275 63.200 0.005 0.000 0.875 -5 S HN 0.174 8.489 8.310 0.008 0.000 0.553 -4 S N 2.109 117.812 115.700 0.005 0.000 2.389 -4 S HA -0.160 4.313 4.470 0.004 0.000 0.231 -4 S C 0.688 175.290 174.600 0.004 0.000 1.052 -4 S CA 1.385 59.588 58.200 0.005 0.000 1.053 -4 S CB 0.222 63.426 63.200 0.006 0.000 0.886 -4 S HN -0.309 8.005 8.310 0.006 0.000 0.456 -3 G N -1.860 106.943 108.800 0.004 0.000 2.553 -3 G HA2 0.050 4.011 3.960 0.002 0.000 0.278 -3 G HA3 0.050 4.012 3.960 0.004 0.000 0.278 -3 G C -1.635 173.266 174.900 0.001 0.000 1.349 -3 G CA -0.670 44.432 45.100 0.003 0.000 1.037 -3 G HN 0.068 8.354 8.290 0.006 0.007 0.508 -2 S N -2.086 113.614 115.700 -0.000 0.000 3.171 -2 S HA -0.072 4.397 4.470 -0.001 0.000 0.258 -2 S C 1.589 176.187 174.600 -0.003 0.000 1.083 -2 S CA 0.213 58.412 58.200 -0.002 0.000 0.801 -2 S CB 1.147 64.346 63.200 -0.003 0.000 0.831 -2 S HN -0.067 8.243 8.310 -0.001 0.000 0.462 -1 S N 2.907 118.605 115.700 -0.004 0.000 2.359 -1 S HA -0.142 4.324 4.470 -0.007 0.000 0.222 -1 S C 0.884 175.482 174.600 -0.003 0.000 1.038 -1 S CA 1.935 60.132 58.200 -0.005 0.000 1.051 -1 S CB 0.154 63.349 63.200 -0.008 0.000 0.944 -1 S HN -0.033 8.275 8.310 -0.004 0.000 0.433 0 G N -1.806 106.994 108.800 0.000 0.000 2.418 0 G HA2 -0.198 3.765 3.960 0.005 0.000 0.206 0 G HA3 -0.198 3.764 3.960 0.003 0.000 0.206 0 G C -1.230 173.675 174.900 0.008 0.000 1.202 0 G CA -0.720 44.382 45.100 0.004 0.000 1.061 0 G HN -0.101 8.190 8.290 0.000 0.000 0.563 1 M N 0.991 120.600 119.600 0.015 0.000 2.233 1 M HA -0.059 4.825 4.480 0.024 -0.390 0.307 1 M C -0.747 175.565 176.300 0.020 0.000 1.026 1 M CA 1.565 56.882 55.300 0.029 0.000 1.109 1 M CB 0.182 32.814 32.600 0.053 0.000 1.463 1 M HN -0.007 8.291 8.290 0.013 0.000 0.436 2 V N 1.890 121.806 119.914 0.004 0.000 2.525 2 V HA 0.184 4.283 4.120 -0.035 0.000 0.299 2 V C -1.607 174.411 176.094 -0.125 0.000 1.034 2 V CA -1.123 61.152 62.300 -0.042 0.000 0.863 2 V CB 2.767 34.565 31.823 -0.043 0.000 0.999 2 V HN -0.023 8.174 8.190 0.010 0.000 0.423 3 K N 7.580 127.863 120.400 -0.195 0.000 2.319 3 K HA -0.054 3.864 4.320 -0.837 -0.100 0.265 3 K C -1.238 175.188 176.600 -0.291 0.000 1.000 3 K CA 0.583 56.594 56.287 -0.459 0.000 0.943 3 K CB 0.898 33.128 32.500 -0.450 0.000 0.950 3 K HN 0.328 8.503 8.250 -0.124 0.000 0.485 4 L N 0.668 121.720 121.223 -0.286 0.000 2.408 4 L HA 0.250 4.574 4.340 -0.026 0.000 0.268 4 L C -1.471 175.512 176.870 0.188 0.000 0.986 4 L CA -1.262 53.532 54.840 -0.077 0.000 0.820 4 L CB 3.731 45.668 42.059 -0.203 0.000 1.303 4 L HN -0.204 7.762 8.230 -0.440 0.000 0.411 5 F N 5.690 125.706 119.950 0.110 0.000 2.410 5 F HA 0.491 5.285 4.527 0.446 0.000 0.349 5 F C -2.393 173.506 175.800 0.165 0.000 1.117 5 F CA -1.918 56.219 58.000 0.229 0.000 1.104 5 F CB 2.647 41.750 39.000 0.172 0.000 1.122 5 F HN 0.164 8.631 8.300 0.277 0.000 0.483 6 I N 6.673 126.946 120.570 -0.495 0.000 2.468 6 I HA 0.724 4.790 4.170 -0.495 -0.193 0.285 6 I C -1.479 174.269 176.117 -0.616 0.000 1.039 6 I CA -1.357 59.650 61.300 -0.489 0.000 1.074 6 I CB 2.820 40.779 38.000 -0.068 0.000 1.228 6 I HN 0.236 8.342 8.210 -0.172 0.000 0.436 7 G N 3.058 111.460 108.800 -0.664 0.000 2.644 7 G HA2 0.602 4.477 3.960 -0.141 0.000 0.307 7 G HA3 0.602 4.413 3.960 -0.249 0.000 0.307 7 G C -1.559 173.279 174.900 -0.104 0.000 1.250 7 G CA -2.188 42.738 45.100 -0.290 0.000 0.996 7 G HN 0.197 8.092 8.290 -0.657 0.000 0.489 8 N N -2.194 116.496 118.700 -0.018 0.000 2.783 8 N HA -0.441 4.305 4.740 0.009 0.000 0.247 8 N C -0.771 174.732 175.510 -0.012 0.000 1.089 8 N CA 0.486 53.531 53.050 -0.009 0.000 0.690 8 N CB -0.171 38.303 38.487 -0.021 0.000 0.991 8 N HN 0.121 8.516 8.380 0.024 0.000 0.552 9 L N -1.433 119.785 121.223 -0.008 0.000 2.371 9 L HA 0.216 4.562 4.340 0.011 0.000 0.272 9 L C -1.647 175.231 176.870 0.015 0.000 1.124 9 L CA -1.191 53.651 54.840 0.002 0.000 0.816 9 L CB -0.340 41.712 42.059 -0.011 0.000 1.129 9 L HN -0.892 7.334 8.230 -0.006 0.000 0.448 10 P HA 0.166 4.602 4.420 0.026 0.000 0.307 10 P C -1.015 176.295 177.300 0.018 0.000 1.306 10 P CA -0.759 62.368 63.100 0.044 0.000 0.742 10 P CB 0.732 32.498 31.700 0.110 0.000 1.349 11 R N -1.392 119.105 120.500 -0.005 0.000 2.206 11 R HA -0.066 4.259 4.340 -0.024 0.000 0.198 11 R C 0.591 176.858 176.300 -0.055 0.000 0.986 11 R CA 1.281 57.363 56.100 -0.030 0.000 1.029 11 R CB 0.148 30.427 30.300 -0.036 0.000 0.966 11 R HN 0.402 8.669 8.270 -0.006 0.000 0.487 12 E N -1.170 118.965 120.200 -0.109 0.000 2.274 12 E HA -0.038 4.214 4.350 -0.164 0.000 0.194 12 E C -0.337 176.203 176.600 -0.099 0.000 0.996 12 E CA 0.492 56.759 56.400 -0.221 0.000 0.840 12 E CB -0.701 28.635 29.700 -0.607 0.000 0.772 12 E HN 0.052 8.352 8.360 -0.100 0.000 0.491 13 A N -0.401 122.448 122.820 0.047 0.000 2.565 13 A HA -0.091 4.377 4.320 0.247 0.000 0.237 13 A C -0.454 177.166 177.584 0.059 0.000 1.053 13 A CA 1.009 53.124 52.037 0.131 0.000 0.755 13 A CB 0.313 19.380 19.000 0.112 0.000 0.980 13 A HN -0.369 7.783 8.150 0.058 0.032 0.506 14 T N -1.893 112.705 114.554 0.072 0.000 2.876 14 T HA 0.177 4.542 4.350 0.025 0.000 0.289 14 T C 0.549 175.280 174.700 0.052 0.000 1.014 14 T CA -1.947 60.179 62.100 0.044 0.000 0.986 14 T CB 3.672 72.563 68.868 0.038 0.000 1.021 14 T HN -0.389 7.915 8.240 0.107 0.000 0.458 15 E N 3.367 123.591 120.200 0.041 0.000 2.197 15 E HA -0.545 3.843 4.350 0.063 0.000 0.205 15 E C 2.116 178.758 176.600 0.071 0.000 1.029 15 E CA 4.362 60.795 56.400 0.056 0.000 0.828 15 E CB -0.535 29.192 29.700 0.045 0.000 0.737 15 E HN 0.758 9.134 8.360 0.027 0.000 0.464 16 Q N -2.193 117.643 119.800 0.059 0.000 1.946 16 Q HA -0.340 4.038 4.340 0.064 0.000 0.199 16 Q C 2.082 178.119 176.000 0.063 0.000 0.979 16 Q CA 3.490 59.328 55.803 0.059 0.000 0.834 16 Q CB -0.153 28.611 28.738 0.044 0.000 0.899 16 Q HN 0.133 8.404 8.270 0.048 0.028 0.431 17 E N -0.317 119.918 120.200 0.058 0.000 2.136 17 E HA -0.380 3.991 4.350 0.034 0.000 0.208 17 E C 2.707 179.319 176.600 0.021 0.000 1.035 17 E CA 2.851 59.279 56.400 0.047 0.000 0.838 17 E CB -0.560 29.193 29.700 0.088 0.000 0.748 17 E HN -0.700 7.697 8.360 0.061 0.000 0.459 18 I N -1.818 118.788 120.570 0.061 0.000 2.163 18 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 18 I C 1.963 178.212 176.117 0.219 0.000 1.081 18 I CA 1.955 63.316 61.300 0.101 0.000 1.353 18 I CB -1.098 37.002 38.000 0.168 0.000 1.054 18 I HN -0.219 8.029 8.210 0.076 0.007 0.407 19 R N 0.039 120.669 120.500 0.217 0.000 2.097 19 R HA -0.549 3.999 4.340 0.347 0.000 0.236 19 R C 2.319 178.745 176.300 0.210 0.000 1.135 19 R CA 3.837 60.084 56.100 0.245 0.000 0.934 19 R CB -0.288 30.098 30.300 0.142 0.000 0.846 19 R HN -0.354 7.957 8.270 0.158 0.054 0.431 20 S N -0.668 115.093 115.700 0.101 0.000 2.369 20 S HA -0.320 4.183 4.470 0.056 0.000 0.225 20 S C 2.170 176.775 174.600 0.008 0.000 1.043 20 S CA 3.563 61.791 58.200 0.046 0.000 1.074 20 S CB -0.209 62.997 63.200 0.011 0.000 0.962 20 S HN -0.195 8.166 8.310 0.084 0.000 0.433 21 L N -1.511 119.663 121.223 -0.083 0.000 2.103 21 L HA -0.396 3.809 4.340 -0.225 0.000 0.215 21 L C 1.441 178.213 176.870 -0.162 0.000 1.080 21 L CA 2.742 57.435 54.840 -0.245 0.000 0.764 21 L CB -0.059 41.701 42.059 -0.498 0.000 0.890 21 L HN -0.621 7.566 8.230 -0.072 0.000 0.435 22 F N -6.252 113.742 119.950 0.074 0.000 2.387 22 F HA -0.214 4.466 4.527 0.255 0.000 0.294 22 F C 2.376 178.252 175.800 0.126 0.000 1.093 22 F CA 1.888 59.975 58.000 0.145 0.000 1.420 22 F CB 0.118 39.168 39.000 0.084 0.000 1.086 22 F HN -0.534 7.719 8.300 0.153 0.138 0.531 23 E N -0.103 120.224 120.200 0.213 0.000 2.396 23 E HA -0.238 4.412 4.350 0.125 -0.225 0.200 23 E C 1.969 178.573 176.600 0.006 0.000 1.023 23 E CA 2.572 59.035 56.400 0.104 0.000 0.857 23 E CB -1.166 28.572 29.700 0.062 0.000 0.775 23 E HN 0.018 8.377 8.360 0.201 0.121 0.525 24 Q N -2.310 117.437 119.800 -0.087 0.000 2.245 24 Q HA -0.140 4.042 4.340 -0.264 0.000 0.201 24 Q C 1.260 176.953 176.000 -0.511 0.000 0.955 24 Q CA 2.208 57.780 55.803 -0.385 0.000 0.870 24 Q CB 0.706 29.045 28.738 -0.666 0.000 0.945 24 Q HN -0.487 7.703 8.270 -0.012 0.073 0.461 25 Y N -3.737 116.586 120.300 0.038 0.000 2.696 25 Y HA 0.121 4.692 4.550 0.034 0.000 0.260 25 Y C -1.040 174.901 175.900 0.069 0.000 1.165 25 Y CA -1.501 56.629 58.100 0.050 0.000 1.189 25 Y CB 0.664 39.155 38.460 0.053 0.000 1.180 25 Y HN -0.374 7.879 8.280 0.191 0.142 0.538 26 G N -2.267 106.633 108.800 0.166 0.000 2.312 26 G HA2 -0.177 3.837 3.960 0.089 0.000 0.322 26 G HA3 -0.177 3.870 3.960 0.144 0.000 0.322 26 G C -2.144 172.827 174.900 0.119 0.000 1.645 26 G CA -0.672 44.505 45.100 0.129 0.000 0.919 26 G HN -0.984 7.198 8.290 0.108 0.173 0.699 27 K N 1.955 122.401 120.400 0.078 0.000 2.469 27 K HA -0.043 4.614 4.320 0.070 -0.294 0.274 27 K C -1.265 175.380 176.600 0.075 0.000 0.983 27 K CA 0.803 57.131 56.287 0.068 0.000 0.974 27 K CB 0.766 33.292 32.500 0.044 0.000 0.913 27 K HN 0.085 8.373 8.250 0.063 0.000 0.493 28 V N 1.606 121.566 119.914 0.077 0.000 2.612 28 V HA 0.207 4.502 4.120 0.052 -0.144 0.301 28 V C 0.006 176.129 176.094 0.048 0.000 1.046 28 V CA -0.437 61.903 62.300 0.067 0.000 0.946 28 V CB 1.522 33.401 31.823 0.093 0.000 1.003 28 V HN -0.245 8.302 8.190 0.076 -0.312 0.459 29 L N 3.531 124.780 121.223 0.044 0.000 2.453 29 L HA 0.199 4.545 4.340 0.010 0.000 0.190 29 L C 0.521 177.386 176.870 -0.008 0.000 1.093 29 L CA 0.645 55.493 54.840 0.013 0.000 0.834 29 L CB 0.677 42.734 42.059 -0.004 0.000 1.090 29 L HN 0.498 8.764 8.230 0.060 0.000 0.489 30 E N -2.077 118.120 120.200 -0.005 0.000 2.277 30 E HA 0.078 4.421 4.350 -0.012 0.000 0.266 30 E C -2.149 174.543 176.600 0.154 0.000 0.901 30 E CA -0.962 55.430 56.400 -0.014 0.000 0.782 30 E CB 3.116 32.638 29.700 -0.296 0.000 1.228 30 E HN -0.109 8.286 8.360 0.057 0.000 0.424 31 C N 0.274 119.655 119.300 0.135 0.000 2.817 31 C HA 0.984 5.828 4.460 0.215 -0.255 0.385 31 C C -2.114 172.961 174.990 0.142 0.000 1.050 31 C CA -2.524 56.591 59.018 0.162 0.000 1.245 31 C CB 2.413 30.229 27.740 0.125 0.000 1.706 31 C HN 0.382 8.665 8.230 0.087 0.000 0.488 32 D N 5.311 125.818 120.400 0.177 0.000 2.523 32 D HA 0.384 5.068 4.640 0.074 0.000 0.236 32 D C -2.217 174.096 176.300 0.021 0.000 1.094 32 D CA -0.894 53.175 54.000 0.116 0.000 0.942 32 D CB 4.760 45.673 40.800 0.188 0.000 1.447 32 D HN 0.290 8.804 8.370 0.239 0.000 0.479 33 I N -0.190 120.331 120.570 -0.082 0.000 2.540 33 I HA 0.518 4.705 4.170 -0.273 -0.181 0.280 33 I C -1.028 174.882 176.117 -0.344 0.000 1.083 33 I CA -0.745 60.430 61.300 -0.209 0.000 1.080 33 I CB 1.812 39.748 38.000 -0.106 0.000 1.205 33 I HN 0.038 8.214 8.210 -0.057 0.000 0.459 34 I N 4.892 125.010 120.570 -0.752 0.000 2.994 34 I HA 0.307 4.241 4.170 -0.394 0.000 0.306 34 I C -0.982 174.541 176.117 -0.991 0.000 1.195 34 I CA -1.501 59.364 61.300 -0.725 0.000 1.001 34 I CB 4.307 41.997 38.000 -0.516 0.000 1.244 34 I HN 0.886 8.315 8.210 -1.155 0.088 0.437 35 K N 3.966 124.140 120.400 -0.376 0.000 3.278 35 K HA -0.400 3.904 4.320 -0.026 0.000 0.270 35 K C -1.023 175.563 176.600 -0.023 0.000 0.955 35 K CA 1.128 57.365 56.287 -0.083 0.000 0.723 35 K CB -2.367 30.260 32.500 0.213 0.000 1.382 35 K HN 0.657 8.759 8.250 -0.246 0.000 0.461 36 N N -8.432 110.213 118.700 -0.091 0.000 2.678 36 N HA -0.376 4.330 4.740 -0.056 0.000 0.249 36 N C -1.157 174.368 175.510 0.025 0.000 1.119 36 N CA 1.402 54.436 53.050 -0.027 0.000 0.718 36 N CB -1.302 37.204 38.487 0.031 0.000 1.060 36 N HN 0.273 8.576 8.380 -0.129 0.000 0.552 37 Y N -6.070 114.187 120.300 -0.071 0.000 2.553 37 Y HA 0.888 5.506 4.550 -0.138 -0.151 0.347 37 Y C -2.132 173.611 175.900 -0.262 0.000 1.019 37 Y CA -2.661 55.354 58.100 -0.141 0.000 1.032 37 Y CB 2.915 41.340 38.460 -0.059 0.000 1.284 37 Y HN -0.192 7.662 8.280 -0.404 0.184 0.466 38 G N -1.238 107.565 108.800 0.005 0.000 2.638 38 G HA2 0.534 4.543 3.960 -0.159 0.000 0.302 38 G HA3 0.534 4.482 3.960 -0.019 0.000 0.302 38 G C -3.263 171.621 174.900 -0.026 0.000 1.365 38 G CA -1.242 43.819 45.100 -0.065 0.000 0.987 38 G HN 0.742 8.925 8.290 0.006 0.111 0.495 39 F N 1.013 121.122 119.950 0.265 0.000 2.444 39 F HA 0.906 5.729 4.527 0.092 -0.241 0.342 39 F C -0.747 175.072 175.800 0.030 0.000 1.121 39 F CA -3.081 55.004 58.000 0.141 0.000 0.997 39 F CB 3.093 42.215 39.000 0.204 0.000 1.130 39 F HN 0.005 8.409 8.300 0.172 0.000 0.454 40 V N 2.733 122.650 119.914 0.003 0.000 2.531 40 V HA 0.450 4.762 4.120 0.026 -0.176 0.301 40 V C -1.411 174.448 176.094 -0.391 0.000 1.034 40 V CA -1.361 60.804 62.300 -0.225 0.000 0.865 40 V CB 3.179 34.527 31.823 -0.792 0.000 0.995 40 V HN 0.263 8.444 8.190 -0.014 0.000 0.424 41 H N 5.961 124.927 119.070 -0.174 0.000 2.541 41 H HA 0.438 5.118 4.556 -0.139 -0.208 0.316 41 H C -0.860 174.389 175.328 -0.132 0.000 1.043 41 H CA -1.363 54.606 56.048 -0.132 0.000 1.232 41 H CB 1.055 30.778 29.762 -0.066 0.000 1.406 41 H HN 0.154 8.563 8.280 0.216 0.000 0.469 42 I N 3.605 124.146 120.570 -0.049 0.000 2.934 42 I HA 0.411 4.713 4.170 0.001 -0.132 0.315 42 I C 0.050 176.182 176.117 0.025 0.000 0.997 42 I CA -1.758 59.534 61.300 -0.013 0.000 1.184 42 I CB 3.041 41.032 38.000 -0.014 0.000 1.400 42 I HN -0.196 7.958 8.210 -0.093 0.000 0.549 43 E N 3.610 123.831 120.200 0.036 0.000 1.998 43 E HA -0.343 4.025 4.350 0.029 0.000 0.195 43 E C -1.017 175.598 176.600 0.025 0.000 0.994 43 E CA 2.761 59.180 56.400 0.032 0.000 0.835 43 E CB 0.294 30.015 29.700 0.035 0.000 0.786 43 E HN -0.144 8.244 8.360 0.047 0.000 0.467 44 D N -5.777 114.641 120.400 0.029 0.000 2.387 44 D HA 0.088 4.738 4.640 0.017 0.000 0.255 44 D C 1.281 177.593 176.300 0.019 0.000 1.081 44 D CA -1.470 52.544 54.000 0.022 0.000 0.994 44 D CB 1.825 42.640 40.800 0.025 0.000 1.127 44 D HN -0.296 8.096 8.370 0.037 0.000 0.513 45 K N 0.723 121.130 120.400 0.012 0.000 1.984 45 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 45 K C 2.140 178.747 176.600 0.012 0.000 1.046 45 K CA 3.524 59.814 56.287 0.005 0.000 0.934 45 K CB 0.242 32.742 32.500 -0.001 0.000 0.717 45 K HN 0.375 8.631 8.250 0.010 0.000 0.438 46 T N 1.997 116.560 114.554 0.016 0.000 2.751 46 T HA -0.361 3.997 4.350 0.014 0.000 0.268 46 T C 1.443 176.164 174.700 0.035 0.000 1.045 46 T CA 4.405 66.517 62.100 0.021 0.000 1.142 46 T CB -0.358 68.523 68.868 0.023 0.000 0.851 46 T HN -0.163 8.191 8.240 0.014 -0.106 0.474 47 A N -0.026 122.823 122.820 0.048 0.000 1.930 47 A HA -0.195 4.184 4.320 0.097 0.000 0.217 47 A C 1.877 179.511 177.584 0.084 0.000 1.175 47 A CA 2.761 54.847 52.037 0.082 0.000 0.627 47 A CB -0.799 18.255 19.000 0.090 0.000 0.815 47 A HN 0.107 8.256 8.150 0.040 0.026 0.443 48 A N -0.508 122.342 122.820 0.050 0.000 1.865 48 A HA -0.458 3.904 4.320 0.070 0.000 0.217 48 A C 1.923 179.521 177.584 0.023 0.000 1.191 48 A CA 3.242 55.302 52.037 0.039 0.000 0.623 48 A CB -0.943 18.055 19.000 -0.003 0.000 0.826 48 A HN 0.231 8.288 8.150 0.035 0.114 0.444 49 E N -1.236 118.964 120.200 0.000 0.000 2.048 49 E HA -0.533 3.796 4.350 -0.035 0.000 0.202 49 E C 2.242 178.809 176.600 -0.055 0.000 1.021 49 E CA 3.384 59.769 56.400 -0.025 0.000 0.825 49 E CB -0.319 29.371 29.700 -0.018 0.000 0.756 49 E HN -0.588 7.775 8.360 0.005 0.000 0.454 50 D N -0.470 119.908 120.400 -0.037 0.000 2.126 50 D HA -0.397 4.201 4.640 -0.070 0.000 0.190 50 D C 2.149 178.244 176.300 -0.342 0.000 1.001 50 D CA 3.853 57.803 54.000 -0.084 0.000 0.841 50 D CB -0.282 40.550 40.800 0.053 0.000 0.949 50 D HN -0.747 7.624 8.370 0.001 0.000 0.446 51 A N -0.793 121.831 122.820 -0.326 0.000 1.841 51 A HA -0.387 2.958 4.320 -1.626 0.000 0.216 51 A C 1.815 179.181 177.584 -0.364 0.000 1.199 51 A CA 3.205 54.898 52.037 -0.574 0.000 0.621 51 A CB -0.239 18.821 19.000 0.100 0.000 0.835 51 A HN -0.603 7.500 8.150 -0.078 0.000 0.445 52 I N -1.469 119.052 120.570 -0.082 0.000 2.091 52 I HA -0.713 3.467 4.170 0.017 0.000 0.240 52 I C 2.119 178.166 176.117 -0.116 0.000 1.046 52 I CA 4.069 65.337 61.300 -0.053 0.000 1.306 52 I CB -0.467 37.506 38.000 -0.046 0.000 1.018 52 I HN 0.151 8.364 8.210 0.005 0.000 0.404 53 R N -1.286 119.136 120.500 -0.131 0.000 2.196 53 R HA -0.423 3.875 4.340 -0.071 0.000 0.234 53 R C 2.285 178.558 176.300 -0.046 0.000 1.113 53 R CA 3.190 59.237 56.100 -0.087 0.000 0.899 53 R CB -0.556 29.692 30.300 -0.086 0.000 0.863 53 R HN 0.122 8.315 8.270 -0.128 0.000 0.430 54 N N -2.508 116.107 118.700 -0.141 0.000 2.006 54 N HA -0.298 4.446 4.740 0.006 0.000 0.196 54 N C 1.603 177.109 175.510 -0.006 0.000 1.057 54 N CA 2.715 55.719 53.050 -0.077 0.000 0.853 54 N CB 0.238 38.634 38.487 -0.152 0.000 1.051 54 N HN -0.767 7.463 8.380 -0.249 0.000 0.423 55 L N -3.608 117.523 121.223 -0.154 0.000 2.198 55 L HA -0.408 3.847 4.340 -0.142 0.000 0.218 55 L C 0.446 177.375 176.870 0.099 0.000 1.084 55 L CA 2.246 57.010 54.840 -0.127 0.000 0.779 55 L CB -0.368 41.477 42.059 -0.357 0.000 0.890 55 L HN -0.233 7.777 8.230 -0.367 0.000 0.439 56 H N -1.937 117.125 119.070 -0.014 0.000 3.125 56 H HA -0.286 4.314 4.556 0.074 0.000 0.310 56 H C 0.090 175.520 175.328 0.170 0.000 0.980 56 H CA 2.224 58.303 56.048 0.051 0.000 1.422 56 H CB -0.228 29.517 29.762 -0.028 0.000 1.432 56 H HN -0.182 7.944 8.280 0.117 0.224 0.577 57 H N 0.010 118.988 119.070 -0.153 0.000 2.839 57 H HA -0.535 4.014 4.556 -0.154 -0.085 0.298 57 H C -1.461 173.845 175.328 -0.038 0.000 1.224 57 H CA 0.693 56.650 56.048 -0.153 0.000 1.144 57 H CB -2.330 27.295 29.762 -0.228 0.000 1.372 57 H HN 0.074 8.449 8.280 0.158 0.000 0.408 58 Y N 1.119 121.414 120.300 -0.007 0.000 2.585 58 Y HA -0.098 4.436 4.550 -0.026 0.000 0.354 58 Y C -1.226 174.627 175.900 -0.079 0.000 1.024 58 Y CA -0.539 57.535 58.100 -0.043 0.000 1.321 58 Y CB -0.190 38.231 38.460 -0.066 0.000 1.151 58 Y HN -0.643 7.757 8.280 0.221 0.012 0.525 59 K N 9.196 129.364 120.400 -0.388 0.000 2.258 59 K HA -0.220 4.206 4.320 -0.184 -0.216 0.266 59 K C -1.063 175.346 176.600 -0.318 0.000 1.204 59 K CA 0.941 57.042 56.287 -0.310 0.000 1.206 59 K CB -0.672 31.650 32.500 -0.296 0.000 0.854 59 K HN 0.240 8.247 8.250 -0.406 0.000 0.453 60 L N 7.080 128.225 121.223 -0.129 0.000 2.316 60 L HA 0.161 4.354 4.340 -0.245 0.000 0.280 60 L C -1.250 175.497 176.870 -0.204 0.000 1.006 60 L CA -0.491 54.233 54.840 -0.193 0.000 0.836 60 L CB 0.926 42.935 42.059 -0.083 0.000 1.221 60 L HN 0.207 8.388 8.230 -0.081 0.000 0.418 61 H N 3.430 122.507 119.070 0.012 0.000 2.839 61 H HA -0.163 4.391 4.556 -0.003 0.000 0.298 61 H C 0.139 175.455 175.328 -0.019 0.000 1.224 61 H CA 0.684 56.731 56.048 -0.001 0.000 1.144 61 H CB -2.153 27.613 29.762 0.006 0.000 1.372 61 H HN 0.485 8.586 8.280 -0.298 0.000 0.408 62 G N -5.058 103.759 108.800 0.028 0.000 2.198 62 G HA2 -0.283 3.657 3.960 -0.034 0.000 0.257 62 G HA3 -0.283 3.684 3.960 0.011 0.000 0.257 62 G C -1.896 172.995 174.900 -0.015 0.000 1.042 62 G CA -0.020 45.077 45.100 -0.004 0.000 0.791 62 G HN 0.213 8.475 8.290 -0.022 0.016 0.502 63 V N -2.693 117.205 119.914 -0.027 0.000 3.007 63 V HA 0.194 4.285 4.120 -0.048 0.000 0.311 63 V C -2.002 174.044 176.094 -0.079 0.000 1.120 63 V CA -2.920 59.356 62.300 -0.039 0.000 0.980 63 V CB 2.772 34.596 31.823 0.001 0.000 1.033 63 V HN -0.589 7.479 8.190 -0.037 0.100 0.429 64 N N 6.136 124.765 118.700 -0.119 0.000 3.091 64 N HA 0.192 4.834 4.740 -0.164 0.000 0.255 64 N C -1.072 174.339 175.510 -0.164 0.000 1.204 64 N CA -0.772 52.159 53.050 -0.198 0.000 0.990 64 N CB -0.847 37.423 38.487 -0.362 0.000 1.260 64 N HN 0.165 8.478 8.380 -0.111 0.000 0.502 65 I N -2.637 117.895 120.570 -0.063 0.000 2.815 65 I HA -0.404 3.886 4.170 -0.037 -0.142 0.291 65 I C -0.977 175.142 176.117 0.003 0.000 1.209 65 I CA 0.467 61.752 61.300 -0.024 0.000 1.431 65 I CB 0.223 38.231 38.000 0.012 0.000 1.351 65 I HN -0.588 7.603 8.210 -0.032 0.000 0.585 66 N N 4.191 122.897 118.700 0.010 0.000 2.430 66 N HA 0.208 5.076 4.740 0.214 0.000 0.292 66 N C -1.372 174.197 175.510 0.098 0.000 1.051 66 N CA -0.553 52.566 53.050 0.115 0.000 0.917 66 N CB 3.183 41.721 38.487 0.085 0.000 1.164 66 N HN -0.139 8.220 8.380 -0.035 0.000 0.484 67 V N 3.371 123.476 119.914 0.318 0.000 2.604 67 V HA 0.492 4.759 4.120 -0.016 -0.156 0.305 67 V C -0.986 175.070 176.094 -0.063 0.000 1.043 67 V CA -1.107 61.246 62.300 0.089 0.000 0.888 67 V CB 3.316 35.212 31.823 0.121 0.000 0.995 67 V HN -0.129 8.533 8.190 0.788 0.000 0.429 68 E N 5.540 125.745 120.200 0.009 0.000 2.321 68 E HA 0.311 4.614 4.350 -0.078 0.000 0.278 68 E C -1.515 175.138 176.600 0.090 0.000 0.902 68 E CA -1.719 54.712 56.400 0.052 0.000 0.758 68 E CB 4.522 34.356 29.700 0.222 0.000 1.213 68 E HN 0.309 8.687 8.360 0.029 0.000 0.426 69 A N 5.249 128.082 122.820 0.021 0.000 2.639 69 A HA -0.012 4.314 4.320 0.009 0.000 0.295 69 A C -0.186 177.411 177.584 0.022 0.000 1.443 69 A CA 0.395 52.438 52.037 0.011 0.000 1.117 69 A CB -1.169 17.819 19.000 -0.020 0.000 1.098 69 A HN 0.603 8.741 8.150 -0.021 0.000 0.552 70 S N 2.717 118.444 115.700 0.044 0.000 2.389 70 S HA -0.319 4.164 4.470 0.022 0.000 0.229 70 S C 0.737 175.308 174.600 -0.049 0.000 1.048 70 S CA 2.922 61.122 58.200 0.001 0.000 1.117 70 S CB 0.216 63.391 63.200 -0.042 0.000 1.020 70 S HN -0.118 8.233 8.310 0.069 0.000 0.430 71 K N 1.457 121.819 120.400 -0.062 0.000 2.220 71 K HA -0.088 4.194 4.320 -0.064 0.000 0.283 71 K C -0.889 175.686 176.600 -0.041 0.000 1.098 71 K CA -0.429 55.823 56.287 -0.059 0.000 0.928 71 K CB -0.363 32.098 32.500 -0.064 0.000 1.214 71 K HN -0.549 7.659 8.250 -0.070 0.000 0.442 72 N N 6.189 124.867 118.700 -0.036 0.000 2.453 72 N HA -0.095 4.630 4.740 -0.025 0.000 0.253 72 N C 0.199 175.694 175.510 -0.025 0.000 1.252 72 N CA 0.035 53.069 53.050 -0.027 0.000 0.917 72 N CB 0.487 38.959 38.487 -0.025 0.000 1.117 72 N HN -0.273 8.083 8.380 -0.040 0.000 0.442 73 K N -0.532 119.856 120.400 -0.021 0.000 2.230 73 K HA -0.093 4.216 4.320 -0.018 0.000 0.253 73 K C -0.661 175.929 176.600 -0.017 0.000 1.008 73 K CA -0.003 56.274 56.287 -0.018 0.000 0.910 73 K CB 0.435 32.926 32.500 -0.015 0.000 0.994 73 K HN 0.241 8.479 8.250 -0.020 0.000 0.495 74 S N 0.174 115.865 115.700 -0.015 0.000 2.571 74 S HA 0.155 4.616 4.470 -0.014 0.000 0.284 74 S C -1.018 173.576 174.600 -0.011 0.000 1.128 74 S CA -0.554 57.638 58.200 -0.014 0.000 0.970 74 S CB 1.264 64.455 63.200 -0.015 0.000 1.039 74 S HN -0.074 8.228 8.310 -0.014 0.000 0.485 75 K N 4.715 125.109 120.400 -0.010 0.000 2.244 75 K HA 0.128 4.444 4.320 -0.008 0.000 0.260 75 K C -0.438 176.157 176.600 -0.008 0.000 0.951 75 K CA -0.413 55.869 56.287 -0.008 0.000 0.826 75 K CB 1.135 33.631 32.500 -0.007 0.000 1.108 75 K HN 0.199 8.443 8.250 -0.011 0.000 0.433 76 A N 4.184 127.000 122.820 -0.007 0.000 2.444 76 A HA 0.080 4.395 4.320 -0.007 0.000 0.273 76 A C -0.411 177.169 177.584 -0.006 0.000 1.136 76 A CA 0.401 52.434 52.037 -0.006 0.000 0.799 76 A CB 0.213 19.209 19.000 -0.006 0.000 1.081 76 A HN 0.499 8.645 8.150 -0.006 0.000 0.509 77 S N 2.030 117.726 115.700 -0.006 0.000 2.339 77 S HA -0.028 4.439 4.470 -0.005 0.000 0.213 77 S C 0.054 174.651 174.600 -0.005 0.000 1.033 77 S CA 0.730 58.926 58.200 -0.005 0.000 0.950 77 S CB 0.357 63.554 63.200 -0.006 0.000 0.893 77 S HN 0.455 8.761 8.310 -0.007 0.000 0.492 78 S N 1.863 117.560 115.700 -0.005 0.000 2.537 78 S HA 0.048 4.516 4.470 -0.004 0.000 0.286 78 S C -0.056 174.541 174.600 -0.004 0.000 1.299 78 S CA 0.836 59.033 58.200 -0.005 0.000 1.067 78 S CB 0.429 63.627 63.200 -0.005 0.000 0.864 78 S HN -0.129 8.178 8.310 -0.006 0.000 0.494 79 G N 5.133 113.931 108.800 -0.004 0.000 2.728 79 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.686 79 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.686 79 G C -2.237 172.661 174.900 -0.003 0.000 1.337 79 G CA -0.797 44.301 45.100 -0.003 0.000 0.861 79 G HN -0.088 8.200 8.290 -0.004 0.000 0.597 80 P HA -0.010 4.409 4.420 -0.003 0.000 0.245 80 P C -0.288 177.011 177.300 -0.003 0.000 1.212 80 P CA -0.065 63.033 63.100 -0.003 0.000 0.774 80 P CB 0.594 32.293 31.700 -0.002 0.000 0.999 81 S N -3.046 112.653 115.700 -0.003 0.000 3.614 81 S HA -0.346 4.122 4.470 -0.003 0.000 0.360 81 S C 0.822 175.421 174.600 -0.002 0.000 1.023 81 S CA -0.093 58.105 58.200 -0.003 0.000 1.114 81 S CB -0.242 62.956 63.200 -0.003 0.000 0.907 81 S HN -0.040 8.172 8.310 -0.003 0.096 0.470 82 S N -0.974 114.725 115.700 -0.002 0.000 2.359 82 S HA -0.130 4.339 4.470 -0.002 0.000 0.224 82 S C 0.748 175.347 174.600 -0.002 0.000 1.035 82 S CA 1.894 60.093 58.200 -0.002 0.000 1.018 82 S CB 0.420 63.619 63.200 -0.002 0.000 0.876 82 S HN 0.035 8.335 8.310 -0.002 0.008 0.448 83 G N 0.000 108.799 108.800 -0.002 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 83 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 83 G HN 0.000 8.289 8.290 -0.002 0.000 0.925