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 2fk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMSYSLYGTT LEQQYNKPLS DLLIRCINCQ KPLSPEEKQR HLDKKQRFHN DATA SEQUENCE IRGRWTGRCM SCSRSSR 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 A HA 0.000 4.366 4.320 0.076 0.000 0.244 1 A C 0.000 177.524 177.584 -0.101 0.000 1.274 1 A CA 0.000 51.939 52.037 -0.163 0.000 0.836 1 A CB 0.000 18.782 19.000 -0.363 0.000 0.831 2 M N 0.339 119.861 119.600 -0.131 0.000 2.149 2 M HA -0.301 4.144 4.480 -0.059 0.000 0.261 2 M C 1.592 177.873 176.300 -0.032 0.000 1.064 2 M CA 2.415 57.671 55.300 -0.073 0.000 1.102 2 M CB 0.289 32.845 32.600 -0.074 0.000 1.369 2 M HN 0.127 8.307 8.290 -0.182 0.000 0.408 3 S N -1.841 113.842 115.700 -0.029 0.000 2.356 3 S HA -0.228 4.262 4.470 0.032 0.000 0.223 3 S C -0.079 174.599 174.600 0.129 0.000 1.032 3 S CA 2.489 60.708 58.200 0.030 0.000 1.005 3 S CB 0.411 63.617 63.200 0.010 0.000 0.867 3 S HN -0.204 8.064 8.310 -0.063 0.005 0.449 4 Y N -1.871 118.386 120.300 -0.072 0.000 2.592 4 Y HA 0.051 4.600 4.550 -0.003 0.000 0.334 4 Y C -2.558 173.283 175.900 -0.099 0.000 1.136 4 Y CA 0.066 58.143 58.100 -0.038 0.000 1.042 4 Y CB 2.988 41.469 38.460 0.035 0.000 1.325 4 Y HN -0.624 7.664 8.280 0.013 0.000 0.457 5 S N 1.531 116.736 115.700 -0.825 0.000 2.552 5 S HA 0.231 4.563 4.470 -0.344 -0.068 0.272 5 S C -2.373 171.982 174.600 -0.409 0.000 1.150 5 S CA -1.028 56.921 58.200 -0.419 0.000 0.849 5 S CB 3.023 66.158 63.200 -0.108 0.000 1.113 5 S HN 0.017 7.366 8.310 -1.602 0.000 0.458 6 L N 2.136 123.370 121.223 0.019 0.000 2.295 6 L HA 0.384 4.671 4.340 -0.089 0.000 0.281 6 L C -0.785 176.137 176.870 0.087 0.000 1.018 6 L CA -1.000 53.887 54.840 0.077 0.000 0.841 6 L CB 0.444 42.688 42.059 0.307 0.000 1.218 6 L HN 0.093 8.450 8.230 0.212 0.000 0.424 7 Y N 5.580 125.844 120.300 -0.060 0.000 2.200 7 Y HA -0.326 4.186 4.550 -0.063 0.000 0.290 7 Y C -0.922 174.964 175.900 -0.023 0.000 1.137 7 Y CA 2.443 60.514 58.100 -0.048 0.000 1.163 7 Y CB 0.856 39.284 38.460 -0.053 0.000 0.988 7 Y HN 0.297 8.644 8.280 0.112 0.000 0.518 8 G N -7.904 100.938 108.800 0.069 0.000 2.561 8 G HA2 0.162 4.055 3.960 -0.111 0.000 0.310 8 G HA3 0.162 4.154 3.960 0.055 0.000 0.310 8 G C -0.643 174.271 174.900 0.024 0.000 1.292 8 G CA -0.605 44.493 45.100 -0.004 0.000 0.811 8 G HN -0.986 7.391 8.290 0.145 0.000 0.482 9 T N 2.591 117.150 114.554 0.009 0.000 2.759 9 T HA -0.428 4.078 4.350 -0.002 -0.157 0.269 9 T C 1.780 176.500 174.700 0.033 0.000 1.042 9 T CA 4.975 67.081 62.100 0.010 0.000 1.140 9 T CB 0.082 68.951 68.868 0.001 0.000 0.864 9 T HN 0.230 8.470 8.240 -0.002 0.000 0.455 10 T N 2.622 117.204 114.554 0.047 0.000 2.684 10 T HA -0.325 4.048 4.350 0.038 0.000 0.267 10 T C 2.040 176.768 174.700 0.046 0.000 1.036 10 T CA 3.903 66.030 62.100 0.044 0.000 1.148 10 T CB -0.319 68.576 68.868 0.045 0.000 0.863 10 T HN -0.024 8.242 8.240 0.058 0.009 0.436 11 L N -0.170 121.081 121.223 0.047 0.000 2.141 11 L HA -0.328 4.032 4.340 0.034 0.000 0.209 11 L C 1.491 178.380 176.870 0.030 0.000 1.094 11 L CA 2.238 57.094 54.840 0.027 0.000 0.763 11 L CB -0.849 41.205 42.059 -0.008 0.000 0.908 11 L HN -0.556 7.711 8.230 0.063 0.000 0.437 12 E N -0.336 119.888 120.200 0.040 0.000 2.219 12 E HA -0.486 3.908 4.350 0.073 0.000 0.198 12 E C 1.770 178.432 176.600 0.104 0.000 0.998 12 E CA 3.169 59.609 56.400 0.066 0.000 0.818 12 E CB -0.427 29.301 29.700 0.046 0.000 0.741 12 E HN -0.310 7.946 8.360 0.038 0.127 0.477 13 Q N -1.701 118.149 119.800 0.084 0.000 2.152 13 Q HA -0.437 3.951 4.340 0.079 0.000 0.206 13 Q C 2.429 178.511 176.000 0.136 0.000 0.985 13 Q CA 2.781 58.639 55.803 0.091 0.000 0.863 13 Q CB -0.368 28.412 28.738 0.070 0.000 0.904 13 Q HN -0.576 7.590 8.270 0.065 0.142 0.422 14 Q N -1.188 118.716 119.800 0.174 0.000 2.046 14 Q HA -0.255 4.200 4.340 0.192 0.000 0.200 14 Q C 2.813 179.056 176.000 0.406 0.000 0.975 14 Q CA 2.864 58.823 55.803 0.260 0.000 0.836 14 Q CB 0.022 28.941 28.738 0.302 0.000 0.896 14 Q HN -0.613 7.736 8.270 0.143 0.007 0.428 15 Y N -2.587 117.787 120.300 0.124 0.000 2.457 15 Y HA -0.146 4.442 4.550 0.063 0.000 0.292 15 Y C 1.460 177.389 175.900 0.050 0.000 1.125 15 Y CA -0.495 57.659 58.100 0.090 0.000 1.254 15 Y CB -0.526 38.016 38.460 0.136 0.000 1.012 15 Y HN -0.582 7.950 8.280 0.421 0.000 0.555 16 N N -0.777 118.051 118.700 0.214 0.000 2.149 16 N HA -0.356 4.441 4.740 0.096 0.000 0.188 16 N C 2.296 177.850 175.510 0.072 0.000 1.019 16 N CA 2.996 56.113 53.050 0.111 0.000 0.857 16 N CB 0.087 38.623 38.487 0.082 0.000 0.997 16 N HN 0.461 8.741 8.380 0.227 0.237 0.426 17 K N -0.399 120.045 120.400 0.074 0.000 1.984 17 K HA -0.002 4.337 4.320 0.031 0.000 0.209 17 K C -1.065 175.546 176.600 0.018 0.000 1.046 17 K CA 3.188 59.499 56.287 0.040 0.000 0.934 17 K CB -0.837 31.687 32.500 0.039 0.000 0.717 17 K HN -0.435 7.867 8.250 0.101 0.008 0.438 18 P HA 0.275 4.677 4.420 -0.030 0.000 0.270 18 P C -0.623 176.638 177.300 -0.065 0.000 1.754 18 P CA -0.914 62.164 63.100 -0.036 0.000 1.202 18 P CB -0.083 31.582 31.700 -0.058 0.000 1.592 19 L N 0.955 122.165 121.223 -0.022 0.000 2.043 19 L HA -0.377 3.907 4.340 -0.059 0.020 0.212 19 L C 0.375 177.203 176.870 -0.071 0.000 1.075 19 L CA 3.247 58.069 54.840 -0.031 0.000 0.752 19 L CB -0.191 41.883 42.059 0.025 0.000 0.891 19 L HN -0.214 7.957 8.230 0.013 0.067 0.432 20 S N -3.142 112.527 115.700 -0.052 0.000 2.368 20 S HA -0.273 4.166 4.470 -0.052 0.000 0.225 20 S C 1.034 175.595 174.600 -0.066 0.000 1.030 20 S CA 2.908 61.076 58.200 -0.052 0.000 0.999 20 S CB -0.397 62.782 63.200 -0.036 0.000 0.844 20 S HN -0.002 8.282 8.310 -0.036 0.004 0.459 21 D N 0.169 120.524 120.400 -0.075 0.000 2.144 21 D HA -0.125 4.478 4.640 -0.061 0.000 0.199 21 D C 0.261 176.492 176.300 -0.115 0.000 0.984 21 D CA 1.489 55.439 54.000 -0.083 0.000 0.834 21 D CB 0.399 41.148 40.800 -0.086 0.000 0.955 21 D HN -0.748 7.487 8.370 -0.069 0.094 0.465 22 L N -1.253 119.865 121.223 -0.175 0.000 2.417 22 L HA -0.026 4.189 4.340 -0.207 0.000 0.268 22 L C -0.484 176.297 176.870 -0.148 0.000 1.158 22 L CA -0.185 54.514 54.840 -0.236 0.000 0.819 22 L CB 0.669 42.424 42.059 -0.506 0.000 1.112 22 L HN -0.363 7.647 8.230 -0.175 0.115 0.458 23 L N 2.034 123.215 121.223 -0.070 0.000 2.264 23 L HA 0.118 4.421 4.340 -0.060 0.000 0.289 23 L C -1.895 174.860 176.870 -0.193 0.000 1.044 23 L CA -0.467 54.349 54.840 -0.040 0.000 0.807 23 L CB 0.412 42.517 42.059 0.077 0.000 1.192 23 L HN 0.122 8.348 8.230 -0.007 0.000 0.425 24 I N 4.883 125.305 120.570 -0.246 0.000 2.436 24 I HA 0.171 3.955 4.170 -0.643 0.000 0.289 24 I C -1.862 174.236 176.117 -0.032 0.000 1.010 24 I CA -1.678 59.405 61.300 -0.362 0.000 1.098 24 I CB 1.512 39.296 38.000 -0.360 0.000 1.266 24 I HN 0.097 8.222 8.210 -0.141 0.000 0.434 25 R N 3.146 123.701 120.500 0.092 0.000 2.716 25 R HA 0.160 4.557 4.340 0.094 0.000 0.271 25 R C -2.031 174.353 176.300 0.141 0.000 1.028 25 R CA -1.292 54.874 56.100 0.111 0.000 0.883 25 R CB 3.257 33.614 30.300 0.094 0.000 1.250 25 R HN -0.039 8.337 8.270 0.176 0.000 0.465 26 C N 1.312 120.681 119.300 0.116 0.000 2.611 26 C HA -0.015 4.518 4.460 0.122 0.000 0.416 26 C C 1.321 176.366 174.990 0.093 0.000 1.366 26 C CA 2.529 61.611 59.018 0.106 0.000 1.761 26 C CB 0.430 28.219 27.740 0.082 0.000 2.619 26 C HN 0.414 8.703 8.230 0.100 0.000 0.606 27 I N 4.231 124.850 120.570 0.082 0.000 2.567 27 I HA -0.355 3.988 4.170 0.066 -0.133 0.257 27 I C 0.122 176.266 176.117 0.044 0.000 1.184 27 I CA 2.718 64.054 61.300 0.059 0.000 1.451 27 I CB 0.323 38.346 38.000 0.039 0.000 1.089 27 I HN 0.683 8.944 8.210 0.085 0.000 0.441 28 N N -1.920 116.807 118.700 0.045 0.000 2.428 28 N HA 0.143 4.980 4.740 0.029 -0.080 0.249 28 N C 0.291 175.823 175.510 0.036 0.000 1.092 28 N CA 1.295 54.365 53.050 0.034 0.000 0.833 28 N CB 0.555 39.059 38.487 0.028 0.000 1.575 28 N HN -0.708 7.665 8.380 0.053 0.039 0.476 29 C N -0.624 118.701 119.300 0.041 0.000 2.422 29 C HA -0.041 4.438 4.460 0.032 0.000 0.279 29 C C -0.424 174.589 174.990 0.039 0.000 1.305 29 C CA 1.605 60.646 59.018 0.038 0.000 1.757 29 C CB -0.613 27.152 27.740 0.042 0.000 1.962 29 C HN -0.488 7.770 8.230 0.047 0.000 0.499 30 Q N -5.687 114.142 119.800 0.047 0.000 2.453 30 Q HA -0.448 3.927 4.340 0.057 0.000 0.294 30 Q C -1.390 174.634 176.000 0.041 0.000 1.295 30 Q CA 0.706 56.537 55.803 0.047 0.000 0.853 30 Q CB -2.143 26.619 28.738 0.039 0.000 1.193 30 Q HN -0.117 8.172 8.270 0.055 0.015 0.461 31 K N -2.217 118.209 120.400 0.043 0.000 2.185 31 K HA 0.389 4.726 4.320 0.029 0.000 0.240 31 K C -2.274 174.349 176.600 0.038 0.000 0.983 31 K CA -3.245 53.064 56.287 0.035 0.000 0.873 31 K CB 0.979 33.499 32.500 0.033 0.000 1.118 31 K HN -0.190 8.083 8.250 0.051 0.008 0.441 32 P HA -0.129 4.305 4.420 0.024 0.000 0.264 32 P C -1.388 175.932 177.300 0.032 0.000 1.183 32 P CA 0.142 63.256 63.100 0.024 0.000 0.763 32 P CB 0.438 32.147 31.700 0.014 0.000 0.807 33 L N 3.799 125.044 121.223 0.036 0.000 2.282 33 L HA 0.298 4.674 4.340 0.059 0.000 0.288 33 L C -0.849 176.032 176.870 0.018 0.000 1.033 33 L CA -0.755 54.115 54.840 0.051 0.000 0.807 33 L CB 1.589 43.703 42.059 0.092 0.000 1.209 33 L HN 0.244 8.491 8.230 0.029 0.000 0.423 34 S N 6.150 121.853 115.700 0.006 0.000 2.515 34 S HA 0.164 4.621 4.470 -0.020 0.000 0.285 34 S C 0.360 174.926 174.600 -0.055 0.000 1.265 34 S CA -2.105 56.081 58.200 -0.024 0.000 1.079 34 S CB 0.880 64.063 63.200 -0.028 0.000 0.877 34 S HN 0.213 8.534 8.310 0.018 0.000 0.493 35 P HA -0.142 4.224 4.420 -0.091 0.000 0.226 35 P C 0.830 178.050 177.300 -0.133 0.000 1.146 35 P CA 1.497 64.544 63.100 -0.088 0.000 0.773 35 P CB -0.101 31.560 31.700 -0.065 0.000 0.772 36 E N -0.990 119.140 120.200 -0.117 0.000 2.106 36 E HA -0.278 3.996 4.350 -0.127 0.000 0.192 36 E C 2.502 178.968 176.600 -0.223 0.000 0.984 36 E CA 3.002 59.322 56.400 -0.135 0.000 0.806 36 E CB -0.980 28.665 29.700 -0.092 0.000 0.750 36 E HN -0.337 7.892 8.360 -0.087 0.079 0.458 37 E N -0.520 119.530 120.200 -0.249 0.000 2.072 37 E HA -0.267 3.848 4.350 -0.393 0.000 0.191 37 E C 2.469 178.423 176.600 -1.075 0.000 0.985 37 E CA 2.766 58.891 56.400 -0.458 0.000 0.801 37 E CB -0.168 29.416 29.700 -0.193 0.000 0.750 37 E HN -0.327 7.816 8.360 -0.165 0.118 0.452 38 K N -0.631 119.394 120.400 -0.626 0.000 2.097 38 K HA -0.188 3.761 4.320 -0.618 0.000 0.206 38 K C 2.632 178.934 176.600 -0.496 0.000 1.049 38 K CA 3.026 58.990 56.287 -0.538 0.000 0.933 38 K CB -0.122 32.277 32.500 -0.167 0.000 0.717 38 K HN -0.543 7.427 8.250 -0.332 0.081 0.442 39 Q N -0.398 119.192 119.800 -0.349 0.000 2.096 39 Q HA -0.344 3.881 4.340 -0.192 0.000 0.204 39 Q C 2.223 178.067 176.000 -0.260 0.000 0.982 39 Q CA 3.051 58.710 55.803 -0.239 0.000 0.850 39 Q CB -0.625 28.015 28.738 -0.164 0.000 0.901 39 Q HN 0.593 8.474 8.270 -0.308 0.204 0.422 40 R N -1.359 118.944 120.500 -0.329 0.000 2.096 40 R HA -0.281 4.140 4.340 -0.159 -0.177 0.235 40 R C 2.675 178.852 176.300 -0.205 0.000 1.127 40 R CA 3.392 59.352 56.100 -0.234 0.000 0.968 40 R CB -0.247 29.930 30.300 -0.205 0.000 0.861 40 R HN -0.618 7.411 8.270 -0.402 0.000 0.440 41 H N 0.001 118.865 119.070 -0.344 0.000 2.321 41 H HA -0.344 3.942 4.556 -0.450 0.000 0.300 41 H C 2.323 177.359 175.328 -0.486 0.000 1.087 41 H CA 2.919 58.623 56.048 -0.574 0.000 1.319 41 H CB 0.222 29.249 29.762 -1.226 0.000 1.379 41 H HN -0.284 7.423 8.280 -0.795 0.096 0.501 42 L N -1.771 119.280 121.223 -0.287 0.000 2.093 42 L HA -0.427 3.819 4.340 -0.156 0.000 0.208 42 L C 2.070 178.869 176.870 -0.118 0.000 1.085 42 L CA 2.406 57.141 54.840 -0.175 0.000 0.755 42 L CB -0.392 41.589 42.059 -0.130 0.000 0.904 42 L HN 0.479 8.328 8.230 -0.328 0.184 0.435 43 D N -2.255 118.071 120.400 -0.123 0.000 2.123 43 D HA -0.156 4.446 4.640 -0.063 0.000 0.196 43 D C 0.665 176.921 176.300 -0.073 0.000 0.992 43 D CA 2.471 56.422 54.000 -0.083 0.000 0.833 43 D CB 0.473 41.223 40.800 -0.084 0.000 0.954 43 D HN 0.125 8.182 8.370 -0.155 0.220 0.455 44 K N -4.242 116.096 120.400 -0.103 0.000 2.393 44 K HA -0.013 4.235 4.320 -0.120 0.000 0.257 44 K C -2.389 174.107 176.600 -0.173 0.000 1.657 44 K CA -0.233 55.985 56.287 -0.116 0.000 0.811 44 K CB -0.544 31.919 32.500 -0.063 0.000 1.403 44 K HN -0.519 7.655 8.250 -0.122 0.002 0.424 45 K N 1.883 122.142 120.400 -0.234 0.000 2.218 45 K HA 0.073 4.301 4.320 -0.153 0.000 0.276 45 K C 0.570 176.949 176.600 -0.369 0.000 1.022 45 K CA -0.867 55.280 56.287 -0.234 0.000 0.946 45 K CB 1.258 33.626 32.500 -0.220 0.000 1.000 45 K HN -0.227 7.879 8.250 -0.239 0.000 0.468 46 Q N 4.107 123.757 119.800 -0.251 0.000 2.112 46 Q HA -0.320 3.841 4.340 -0.297 0.000 0.206 46 Q C -0.312 175.478 176.000 -0.350 0.000 0.987 46 Q CA 2.332 57.980 55.803 -0.259 0.000 0.858 46 Q CB 0.537 29.223 28.738 -0.087 0.000 0.905 46 Q HN 0.435 8.612 8.270 -0.154 0.000 0.420 47 R N -4.366 115.986 120.500 -0.247 0.000 2.542 47 R HA 0.129 4.250 4.340 -0.366 0.000 0.284 47 R C -2.397 173.738 176.300 -0.276 0.000 1.167 47 R CA -0.922 54.999 56.100 -0.299 0.000 1.000 47 R CB 1.754 31.982 30.300 -0.119 0.000 1.229 47 R HN -0.653 7.512 8.270 -0.174 0.001 0.416 48 F N 4.512 124.169 119.950 -0.488 0.000 2.444 48 F HA 0.216 4.658 4.527 -0.143 0.000 0.342 48 F C -1.701 173.878 175.800 -0.368 0.000 1.121 48 F CA -2.276 55.602 58.000 -0.204 0.000 0.997 48 F CB 2.881 41.921 39.000 0.066 0.000 1.130 48 F HN -0.246 7.921 8.300 -0.222 0.000 0.454 49 H N 6.738 125.645 119.070 -0.272 0.000 2.572 49 H HA 0.291 4.601 4.556 -0.410 0.000 0.359 49 H C -2.004 172.556 175.328 -1.281 0.000 1.134 49 H CA -0.953 54.776 56.048 -0.533 0.000 1.187 49 H CB 4.088 33.662 29.762 -0.312 0.000 1.597 49 H HN 0.045 8.133 8.280 -0.320 0.000 0.524 50 N N 2.255 120.314 118.700 -1.069 0.000 2.417 50 N HA 0.208 3.476 4.740 -2.454 0.000 0.274 50 N C -1.848 173.312 175.510 -0.584 0.000 0.987 50 N CA -0.777 51.422 53.050 -1.418 0.000 0.912 50 N CB 1.782 39.811 38.487 -0.762 0.000 1.177 50 N HN 0.615 8.618 8.380 -0.551 0.047 0.490 51 I N 4.637 124.902 120.570 -0.509 0.000 2.441 51 I HA 0.236 4.299 4.170 -0.180 0.000 0.295 51 I C -0.435 175.596 176.117 -0.144 0.000 0.994 51 I CA -3.023 58.138 61.300 -0.231 0.000 1.144 51 I CB 2.475 40.370 38.000 -0.175 0.000 1.314 51 I HN 0.739 8.544 8.210 -0.675 0.000 0.445 52 R N 7.404 127.860 120.500 -0.074 0.000 2.638 52 R HA -0.213 4.117 4.340 -0.017 0.000 0.268 52 R C 1.210 177.501 176.300 -0.014 0.000 1.006 52 R CA 1.917 57.999 56.100 -0.029 0.000 1.088 52 R CB -0.132 30.158 30.300 -0.017 0.000 0.950 52 R HN 0.472 8.702 8.270 -0.068 0.000 0.419 53 G N 1.447 110.256 108.800 0.015 0.000 2.343 53 G HA2 -0.364 3.619 3.960 0.039 0.000 0.264 53 G HA3 -0.364 3.606 3.960 0.016 0.000 0.264 53 G C -1.339 173.588 174.900 0.045 0.000 0.989 53 G CA 0.663 45.781 45.100 0.029 0.000 0.627 53 G HN 0.473 8.777 8.290 0.023 0.000 0.549 54 R N -0.445 120.070 120.500 0.024 0.000 2.628 54 R HA 0.181 4.573 4.340 0.086 0.000 0.288 54 R C -2.473 173.839 176.300 0.020 0.000 0.980 54 R CA -1.389 54.735 56.100 0.041 0.000 0.891 54 R CB 2.437 32.737 30.300 0.001 0.000 1.188 54 R HN -0.809 7.180 8.270 -0.013 0.273 0.450 55 W N 3.594 124.880 121.300 -0.025 0.000 2.689 55 W HA 0.167 4.789 4.660 -0.063 0.000 0.340 55 W C -1.733 174.714 176.519 -0.119 0.000 1.060 55 W CA -0.401 56.901 57.345 -0.071 0.000 1.218 55 W CB 3.555 32.978 29.460 -0.062 0.000 1.410 55 W HN 0.344 8.668 8.180 0.240 0.000 0.528 56 T N -0.166 114.442 114.554 0.090 0.000 2.896 56 T HA 0.489 4.892 4.350 0.088 0.000 0.297 56 T C -1.092 173.571 174.700 -0.063 0.000 1.108 56 T CA -2.598 59.521 62.100 0.031 0.000 1.004 56 T CB 1.813 70.664 68.868 -0.027 0.000 1.159 56 T HN 0.521 8.655 8.240 -0.177 0.000 0.499 57 G N 2.616 111.429 108.800 0.021 0.000 2.467 57 G HA2 -0.133 3.894 3.960 0.112 0.000 0.103 57 G HA3 -0.133 3.959 3.960 0.220 0.000 0.103 57 G C -0.316 174.635 174.900 0.085 0.000 1.456 57 G CA 1.300 46.463 45.100 0.104 0.000 1.071 57 G HN 0.010 8.335 8.290 0.059 0.000 0.307 58 R N 1.607 122.160 120.500 0.088 0.000 2.117 58 R HA -0.248 4.109 4.340 0.030 0.000 0.243 58 R C 1.706 178.061 176.300 0.091 0.000 1.143 58 R CA 3.045 59.195 56.100 0.083 0.000 0.968 58 R CB -0.311 30.125 30.300 0.226 0.000 0.863 58 R HN 0.368 8.767 8.270 0.214 0.000 0.444 59 C N -1.694 117.663 119.300 0.094 0.000 2.410 59 C HA -0.194 4.309 4.460 0.072 0.000 0.281 59 C C 1.995 177.018 174.990 0.055 0.000 1.318 59 C CA 2.478 61.540 59.018 0.072 0.000 1.776 59 C CB -2.245 25.535 27.740 0.067 0.000 1.942 59 C HN 0.197 8.485 8.230 0.112 0.009 0.508 60 M N -0.169 119.463 119.600 0.053 0.000 2.149 60 M HA -0.380 4.122 4.480 0.037 0.000 0.261 60 M C 1.968 178.292 176.300 0.040 0.000 1.064 60 M CA 3.874 59.200 55.300 0.043 0.000 1.102 60 M CB -0.048 32.581 32.600 0.048 0.000 1.369 60 M HN -0.121 8.078 8.290 0.060 0.127 0.408 61 S N -0.711 115.016 115.700 0.046 0.000 2.423 61 S HA -0.129 4.363 4.470 0.037 0.000 0.231 61 S C 0.711 175.336 174.600 0.041 0.000 1.014 61 S CA 2.655 60.881 58.200 0.044 0.000 0.965 61 S CB -0.854 62.380 63.200 0.057 0.000 0.785 61 S HN 0.152 8.362 8.310 0.051 0.131 0.495 62 C N 0.332 119.659 119.300 0.045 0.000 2.419 62 C HA -0.113 4.370 4.460 0.038 0.000 0.281 62 C C -0.208 174.800 174.990 0.030 0.000 1.336 62 C CA 0.936 59.977 59.018 0.039 0.000 1.770 62 C CB -0.939 26.826 27.740 0.041 0.000 1.929 62 C HN -0.123 7.967 8.230 0.051 0.171 0.509 63 S N -0.235 115.483 115.700 0.029 0.000 2.566 63 S HA 0.138 4.620 4.470 0.020 0.000 0.298 63 S C -1.775 172.838 174.600 0.021 0.000 1.083 63 S CA -1.102 57.112 58.200 0.022 0.000 0.978 63 S CB 2.389 65.600 63.200 0.020 0.000 1.073 63 S HN -0.345 7.845 8.310 0.032 0.139 0.491 64 R N 1.146 121.657 120.500 0.018 0.000 2.803 64 R HA 0.253 4.604 4.340 0.018 0.000 0.276 64 R C -0.421 175.887 176.300 0.013 0.000 0.978 64 R CA -0.642 55.468 56.100 0.016 0.000 0.939 64 R CB 2.251 32.560 30.300 0.015 0.000 1.179 64 R HN 0.064 8.343 8.270 0.016 0.000 0.472 65 S N 1.431 117.138 115.700 0.013 0.000 2.532 65 S HA 0.295 4.770 4.470 0.009 0.000 0.301 65 S C -0.686 173.920 174.600 0.009 0.000 1.083 65 S CA -0.549 57.657 58.200 0.010 0.000 1.025 65 S CB 1.646 64.851 63.200 0.009 0.000 1.056 65 S HN 0.127 8.446 8.310 0.014 0.000 0.494 66 S N 1.792 117.497 115.700 0.007 0.000 2.532 66 S HA 0.235 4.710 4.470 0.008 0.000 0.301 66 S C -0.799 173.804 174.600 0.006 0.000 1.083 66 S CA -0.247 57.957 58.200 0.007 0.000 1.025 66 S CB 1.567 64.771 63.200 0.006 0.000 1.056 66 S HN 0.089 8.403 8.310 0.006 0.000 0.494 67 R N 0.000 120.503 120.500 0.006 0.000 2.786 67 R HA 0.000 4.343 4.340 0.004 0.000 0.208 67 R CA 0.000 56.103 56.100 0.005 0.000 0.921 67 R CB 0.000 30.303 30.300 0.005 0.000 0.687 67 R HN 0.000 8.274 8.270 0.006 0.000 0.535