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 2dmu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRRH RTIFTDEQLE ALENLFQETK YPDVGTREQL ARKVHLREEK DATA SEQUENCE VEVWFKNRRA KWRRSGPSSG 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 0.000 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.000 1 G C 0.000 174.915 174.900 0.025 0.000 0.000 1 G CA 0.000 45.110 45.100 0.017 0.000 0.000 2 S N 1.337 117.053 115.700 0.026 0.000 2.401 2 S HA -0.198 4.296 4.470 0.040 0.000 0.236 2 S C -0.196 174.431 174.600 0.045 0.000 1.058 2 S CA 1.657 59.878 58.200 0.035 0.000 1.151 2 S CB 0.431 63.648 63.200 0.029 0.000 1.049 2 S HN -0.035 8.288 8.310 0.021 0.000 0.432 3 S N -2.166 113.557 115.700 0.038 0.000 2.513 3 S HA 0.193 4.695 4.470 0.053 0.000 0.299 3 S C 0.399 175.018 174.600 0.032 0.000 1.087 3 S CA -0.246 57.979 58.200 0.042 0.000 1.012 3 S CB 1.766 64.992 63.200 0.043 0.000 1.044 3 S HN -0.344 7.984 8.310 0.031 0.000 0.485 4 G N 2.323 111.142 108.800 0.032 0.000 3.353 4 G HA2 0.143 4.113 3.960 0.017 0.000 0.247 4 G HA3 0.143 4.116 3.960 0.022 0.000 0.247 4 G C -0.480 174.432 174.900 0.019 0.000 1.025 4 G CA 0.085 45.198 45.100 0.022 0.000 1.863 4 G HN 0.536 8.849 8.290 0.039 0.000 0.635 5 S N 0.839 116.551 115.700 0.019 0.000 2.412 5 S HA -0.074 4.407 4.470 0.018 0.000 0.223 5 S C 1.098 175.705 174.600 0.010 0.000 1.048 5 S CA 1.835 60.045 58.200 0.017 0.000 0.954 5 S CB 0.644 63.856 63.200 0.020 0.000 0.840 5 S HN -0.141 8.080 8.310 0.021 0.102 0.503 6 S N 1.703 117.408 115.700 0.008 0.000 2.348 6 S HA 0.044 4.517 4.470 0.004 0.000 0.219 6 S C 0.787 175.386 174.600 -0.002 0.000 1.033 6 S CA 1.965 60.167 58.200 0.004 0.000 0.974 6 S CB 0.635 63.838 63.200 0.004 0.000 0.868 6 S HN -0.059 8.258 8.310 0.011 0.000 0.459 7 G N 0.694 109.492 108.800 -0.004 0.000 2.504 7 G HA2 0.143 4.091 3.960 -0.019 0.000 0.288 7 G HA3 0.143 4.094 3.960 -0.014 0.000 0.288 7 G C -1.368 173.521 174.900 -0.020 0.000 1.182 7 G CA -0.698 44.394 45.100 -0.014 0.000 0.894 7 G HN 0.031 8.322 8.290 0.001 0.000 0.521 8 R N -0.672 119.803 120.500 -0.042 0.000 2.670 8 R HA 0.204 4.528 4.340 -0.027 0.000 0.289 8 R C -0.196 176.048 176.300 -0.092 0.000 0.965 8 R CA -0.810 55.258 56.100 -0.055 0.000 0.899 8 R CB 1.628 31.889 30.300 -0.064 0.000 1.173 8 R HN 0.060 8.298 8.270 -0.053 0.000 0.456 9 R N 1.535 121.999 120.500 -0.059 0.000 2.561 9 R HA 0.310 4.587 4.340 -0.104 0.000 0.297 9 R C -0.202 176.108 176.300 0.017 0.000 0.969 9 R CA -0.645 55.427 56.100 -0.047 0.000 0.879 9 R CB 1.527 31.833 30.300 0.010 0.000 1.178 9 R HN 0.225 8.481 8.270 -0.024 0.000 0.445 10 H N 2.883 121.965 119.070 0.021 0.000 2.607 10 H HA 0.142 4.702 4.556 0.007 0.000 0.367 10 H C -0.249 175.090 175.328 0.019 0.000 1.181 10 H CA -0.419 55.637 56.048 0.013 0.000 1.402 10 H CB 1.252 31.017 29.762 0.006 0.000 1.474 10 H HN 0.075 8.332 8.280 -0.038 0.000 0.596 11 R N 1.128 121.711 120.500 0.138 0.000 2.720 11 R HA 0.354 4.755 4.340 0.101 0.000 0.272 11 R C -1.081 175.203 176.300 -0.026 0.000 0.991 11 R CA -0.463 55.675 56.100 0.062 0.000 1.010 11 R CB 1.176 31.497 30.300 0.036 0.000 1.141 11 R HN 0.280 8.622 8.270 0.119 0.000 0.494 12 T N 0.675 115.158 114.554 -0.118 0.000 2.896 12 T HA 0.183 4.400 4.350 -0.221 0.000 0.297 12 T C -1.152 173.172 174.700 -0.627 0.000 1.108 12 T CA -0.756 61.150 62.100 -0.323 0.000 1.004 12 T CB 1.688 70.353 68.868 -0.338 0.000 1.159 12 T HN -0.020 8.187 8.240 -0.055 0.000 0.499 13 I N 1.537 121.793 120.570 -0.523 0.000 2.662 13 I HA 0.161 4.137 4.170 -0.324 0.000 0.291 13 I C -1.466 174.246 176.117 -0.676 0.000 1.046 13 I CA -0.433 60.601 61.300 -0.444 0.000 1.361 13 I CB 0.806 38.692 38.000 -0.190 0.000 1.429 13 I HN 0.022 8.012 8.210 -0.367 0.000 0.558 14 F N 4.220 124.190 119.950 0.034 0.000 2.620 14 F HA 0.380 4.990 4.527 -0.003 -0.085 0.320 14 F C -0.284 175.507 175.800 -0.016 0.000 1.069 14 F CA -2.191 55.810 58.000 0.001 0.000 0.953 14 F CB 3.341 42.327 39.000 -0.023 0.000 1.322 14 F HN -0.265 8.039 8.300 0.007 0.000 0.479 15 T N -0.896 113.763 114.554 0.176 0.000 2.899 15 T HA 0.220 4.602 4.350 0.053 0.000 0.284 15 T C 1.204 175.925 174.700 0.035 0.000 1.004 15 T CA -1.900 60.239 62.100 0.065 0.000 1.043 15 T CB 2.389 71.267 68.868 0.017 0.000 1.013 15 T HN 0.231 8.885 8.240 0.217 -0.284 0.518 16 D N 2.717 123.125 120.400 0.013 0.000 2.133 16 D HA -0.521 4.126 4.640 0.012 0.000 0.192 16 D C 1.829 178.108 176.300 -0.036 0.000 1.001 16 D CA 4.029 58.028 54.000 -0.003 0.000 0.844 16 D CB -0.685 40.112 40.800 -0.005 0.000 0.944 16 D HN 0.459 8.837 8.370 0.012 0.000 0.447 17 E N 0.181 120.351 120.200 -0.050 0.000 2.038 17 E HA -0.371 3.938 4.350 -0.068 0.000 0.195 17 E C 2.227 178.759 176.600 -0.114 0.000 1.000 17 E CA 3.093 59.447 56.400 -0.077 0.000 0.803 17 E CB -0.268 29.379 29.700 -0.087 0.000 0.750 17 E HN 0.104 8.439 8.360 -0.041 -0.000 0.448 18 Q N -1.030 118.699 119.800 -0.119 0.000 2.077 18 Q HA -0.428 3.790 4.340 -0.203 0.000 0.206 18 Q C 2.625 178.423 176.000 -0.336 0.000 0.989 18 Q CA 3.124 58.807 55.803 -0.199 0.000 0.853 18 Q CB 0.086 28.744 28.738 -0.134 0.000 0.907 18 Q HN -0.749 7.473 8.270 -0.080 0.000 0.418 19 L N -1.481 119.592 121.223 -0.250 0.000 2.017 19 L HA -0.465 3.508 4.340 -0.612 0.000 0.208 19 L C 1.744 178.434 176.870 -0.300 0.000 1.073 19 L CA 3.049 57.699 54.840 -0.317 0.000 0.745 19 L CB -0.395 41.632 42.059 -0.054 0.000 0.894 19 L HN 0.396 8.556 8.230 -0.118 0.000 0.432 20 E N -0.105 119.997 120.200 -0.164 0.000 2.035 20 E HA -0.516 3.789 4.350 -0.075 0.000 0.204 20 E C 2.213 178.721 176.600 -0.153 0.000 1.025 20 E CA 3.317 59.649 56.400 -0.115 0.000 0.835 20 E CB -0.089 29.567 29.700 -0.073 0.000 0.764 20 E HN 0.192 8.477 8.360 -0.125 0.000 0.457 21 A N -0.767 121.949 122.820 -0.174 0.000 1.859 21 A HA -0.445 3.818 4.320 -0.094 0.000 0.217 21 A C 2.025 179.479 177.584 -0.217 0.000 1.198 21 A CA 3.422 55.366 52.037 -0.155 0.000 0.629 21 A CB -0.527 18.387 19.000 -0.143 0.000 0.830 21 A HN -0.463 7.585 8.150 -0.170 0.000 0.446 22 L N -2.405 118.552 121.223 -0.444 0.000 1.978 22 L HA -0.592 3.537 4.340 -0.352 0.000 0.218 22 L C 2.459 178.988 176.870 -0.568 0.000 1.075 22 L CA 3.337 57.745 54.840 -0.720 0.000 0.767 22 L CB -0.559 40.463 42.059 -1.728 0.000 0.890 22 L HN -0.458 7.475 8.230 -0.495 0.000 0.434 23 E N -1.548 118.374 120.200 -0.464 0.000 2.153 23 E HA -0.422 4.120 4.350 0.320 0.000 0.194 23 E C 2.954 179.596 176.600 0.070 0.000 0.988 23 E CA 3.177 59.599 56.400 0.036 0.000 0.811 23 E CB -0.355 29.410 29.700 0.109 0.000 0.746 23 E HN 0.383 8.397 8.360 -0.577 0.000 0.466 24 N N -0.559 118.134 118.700 -0.011 0.000 2.309 24 N HA -0.203 4.561 4.740 0.040 0.000 0.182 24 N C 2.436 177.981 175.510 0.058 0.000 1.018 24 N CA 2.763 55.826 53.050 0.023 0.000 0.876 24 N CB -0.202 38.281 38.487 -0.007 0.000 0.972 24 N HN 0.186 8.293 8.380 -0.088 0.221 0.434 25 L N 0.967 122.241 121.223 0.086 0.000 2.145 25 L HA -0.047 4.553 4.340 0.133 -0.180 0.201 25 L C 0.666 177.689 176.870 0.255 0.000 1.075 25 L CA 2.413 57.366 54.840 0.188 0.000 0.773 25 L CB 0.054 42.297 42.059 0.307 0.000 0.936 25 L HN -0.150 7.958 8.230 0.033 0.142 0.451 26 F N -0.513 119.446 119.950 0.015 0.000 2.269 26 F HA -0.127 4.711 4.527 0.215 -0.182 0.301 26 F C 1.598 177.411 175.800 0.021 0.000 1.082 26 F CA 2.701 60.655 58.000 -0.075 0.000 1.360 26 F CB 0.352 39.067 39.000 -0.475 0.000 1.041 26 F HN 0.380 8.767 8.300 0.145 0.000 0.512 27 Q N -3.033 116.823 119.800 0.093 0.000 2.083 27 Q HA -0.247 4.084 4.340 -0.015 0.000 0.198 27 Q C 1.396 177.370 176.000 -0.043 0.000 0.969 27 Q CA 2.456 58.274 55.803 0.024 0.000 0.838 27 Q CB -0.226 28.573 28.738 0.100 0.000 0.900 27 Q HN -0.309 8.037 8.270 0.180 0.033 0.436 28 E N -3.182 117.018 120.200 -0.000 0.000 2.072 28 E HA -0.122 4.226 4.350 -0.005 0.000 0.190 28 E C 0.816 177.402 176.600 -0.023 0.000 0.982 28 E CA 0.891 57.290 56.400 -0.001 0.000 0.803 28 E CB 0.642 30.357 29.700 0.025 0.000 0.755 28 E HN -0.610 7.773 8.360 0.039 0.000 0.453 29 T N 0.368 114.916 114.554 -0.010 0.000 3.011 29 T HA 0.188 4.514 4.350 -0.041 0.000 0.303 29 T C -0.296 174.401 174.700 -0.005 0.000 0.997 29 T CA -1.948 60.150 62.100 -0.003 0.000 1.007 29 T CB 1.690 70.589 68.868 0.051 0.000 1.017 29 T HN -0.023 8.234 8.240 0.029 0.000 0.443 30 K N 7.853 128.186 120.400 -0.111 0.000 2.063 30 K HA -0.167 3.773 4.320 -0.634 0.000 0.208 30 K C 0.199 176.962 176.600 0.271 0.000 1.048 30 K CA 2.875 59.084 56.287 -0.130 0.000 0.928 30 K CB 0.270 32.713 32.500 -0.094 0.000 0.713 30 K HN 0.422 8.601 8.250 -0.118 0.000 0.442 31 Y N -2.238 118.069 120.300 0.012 0.000 2.447 31 Y HA 0.269 4.821 4.550 0.004 0.000 0.325 31 Y C -2.074 173.798 175.900 -0.046 0.000 0.976 31 Y CA -2.717 55.378 58.100 -0.008 0.000 1.280 31 Y CB -0.282 38.157 38.460 -0.035 0.000 1.104 31 Y HN -0.544 7.912 8.280 0.294 0.000 0.486 32 P HA 0.123 4.551 4.420 0.012 0.000 0.288 32 P C -1.696 175.575 177.300 -0.049 0.000 1.291 32 P CA -0.760 62.307 63.100 -0.054 0.000 0.766 32 P CB 1.510 33.110 31.700 -0.166 0.000 1.242 33 D N -1.811 118.562 120.400 -0.045 0.000 2.228 33 D HA 0.173 4.799 4.640 -0.023 0.000 0.247 33 D C 1.079 177.348 176.300 -0.052 0.000 0.995 33 D CA -0.506 53.474 54.000 -0.034 0.000 0.903 33 D CB 2.663 43.453 40.800 -0.017 0.000 1.205 33 D HN 0.015 8.360 8.370 -0.041 0.000 0.459 34 V N 3.333 123.223 119.914 -0.041 0.000 2.370 34 V HA -0.425 3.661 4.120 -0.057 0.000 0.252 34 V C 1.648 177.718 176.094 -0.039 0.000 1.068 34 V CA 3.858 66.132 62.300 -0.043 0.000 1.061 34 V CB 0.243 32.050 31.823 -0.028 0.000 0.656 34 V HN 0.577 8.750 8.190 -0.029 0.000 0.455 35 G N -3.338 105.444 108.800 -0.029 0.000 2.402 35 G HA2 -0.194 3.752 3.960 -0.023 0.000 0.216 35 G HA3 -0.194 3.755 3.960 -0.019 0.000 0.216 35 G C 0.907 175.790 174.900 -0.027 0.000 1.162 35 G CA 2.465 47.550 45.100 -0.024 0.000 0.777 35 G HN 0.262 8.523 8.290 -0.026 0.014 0.539 36 T N 4.731 119.267 114.554 -0.030 0.000 2.821 36 T HA -0.370 3.970 4.350 -0.018 0.000 0.267 36 T C 2.089 176.764 174.700 -0.042 0.000 1.046 36 T CA 4.799 66.883 62.100 -0.027 0.000 1.139 36 T CB -0.177 68.679 68.868 -0.019 0.000 0.871 36 T HN -0.935 7.208 8.240 -0.030 0.079 0.454 37 R N 1.064 121.521 120.500 -0.071 0.000 2.070 37 R HA -0.368 3.911 4.340 -0.102 0.000 0.233 37 R C 2.048 178.312 176.300 -0.060 0.000 1.137 37 R CA 4.179 60.222 56.100 -0.094 0.000 0.945 37 R CB -0.212 30.005 30.300 -0.138 0.000 0.845 37 R HN 0.356 8.582 8.270 -0.074 0.000 0.430 38 E N -0.998 119.173 120.200 -0.048 0.000 2.070 38 E HA -0.426 3.903 4.350 -0.034 0.000 0.197 38 E C 2.598 179.181 176.600 -0.028 0.000 1.004 38 E CA 3.309 59.689 56.400 -0.035 0.000 0.805 38 E CB -0.403 29.279 29.700 -0.029 0.000 0.744 38 E HN -0.339 7.991 8.360 -0.051 0.000 0.451 39 Q N -1.304 118.481 119.800 -0.026 0.000 1.993 39 Q HA -0.276 4.053 4.340 -0.018 0.000 0.202 39 Q C 2.677 178.667 176.000 -0.017 0.000 0.984 39 Q CA 2.873 58.665 55.803 -0.019 0.000 0.837 39 Q CB 0.150 28.879 28.738 -0.015 0.000 0.902 39 Q HN -0.666 7.587 8.270 -0.027 0.000 0.423 40 L N -0.492 120.719 121.223 -0.020 0.000 2.021 40 L HA -0.501 3.829 4.340 -0.017 0.000 0.215 40 L C 1.536 178.390 176.870 -0.027 0.000 1.074 40 L CA 3.207 58.034 54.840 -0.022 0.000 0.760 40 L CB -0.392 41.655 42.059 -0.021 0.000 0.889 40 L HN 0.040 8.256 8.230 -0.023 0.000 0.433 41 A N -1.514 121.288 122.820 -0.031 0.000 1.852 41 A HA -0.425 3.871 4.320 -0.040 0.000 0.217 41 A C 2.389 179.972 177.584 -0.002 0.000 1.215 41 A CA 3.197 55.218 52.037 -0.025 0.000 0.641 41 A CB -1.011 17.975 19.000 -0.023 0.000 0.838 41 A HN 0.418 8.544 8.150 -0.034 0.004 0.450 42 R N -2.549 117.945 120.500 -0.011 0.000 2.139 42 R HA -0.288 4.025 4.340 -0.045 0.000 0.243 42 R C 3.082 179.394 176.300 0.020 0.000 1.145 42 R CA 2.351 58.436 56.100 -0.024 0.000 0.976 42 R CB -0.541 29.735 30.300 -0.040 0.000 0.866 42 R HN -0.533 7.726 8.270 -0.018 0.000 0.449 43 K N -0.438 119.984 120.400 0.037 0.000 2.097 43 K HA -0.258 4.112 4.320 0.083 0.000 0.205 43 K C 1.253 177.937 176.600 0.141 0.000 1.050 43 K CA 2.922 59.252 56.287 0.072 0.000 0.938 43 K CB 0.111 32.624 32.500 0.021 0.000 0.718 43 K HN -0.182 7.959 8.250 0.011 0.116 0.442 44 V N -9.411 110.555 119.914 0.087 0.000 3.596 44 V HA 0.138 4.254 4.120 -0.007 0.000 0.289 44 V C -0.933 175.257 176.094 0.160 0.000 1.336 44 V CA -1.612 60.712 62.300 0.040 0.000 1.137 44 V CB -0.395 31.376 31.823 -0.087 0.000 0.966 44 V HN -0.430 7.685 8.190 0.041 0.099 0.428 45 H N -2.910 116.145 119.070 -0.025 0.000 2.819 45 H HA -0.352 4.203 4.556 -0.002 0.000 0.315 45 H C -1.332 174.004 175.328 0.013 0.000 1.242 45 H CA 0.740 56.787 56.048 -0.002 0.000 1.157 45 H CB -2.683 27.084 29.762 0.009 0.000 1.451 45 H HN -0.595 7.650 8.280 0.298 0.214 0.430 46 L N -2.733 118.545 121.223 0.091 0.000 2.303 46 L HA 0.372 4.779 4.340 0.110 0.000 0.256 46 L C -0.864 176.029 176.870 0.038 0.000 1.034 46 L CA -2.268 52.614 54.840 0.069 0.000 0.832 46 L CB 3.818 45.884 42.059 0.012 0.000 1.403 46 L HN 0.055 8.195 8.230 0.064 0.129 0.419 47 R N -0.092 120.439 120.500 0.051 0.000 2.297 47 R HA 0.139 4.489 4.340 0.018 0.000 0.308 47 R C 1.027 177.339 176.300 0.020 0.000 1.029 47 R CA -1.225 54.895 56.100 0.033 0.000 0.929 47 R CB 1.053 31.381 30.300 0.046 0.000 1.046 47 R HN 0.293 8.614 8.270 0.084 0.000 0.461 48 E N 6.460 126.660 120.200 -0.001 0.000 2.132 48 E HA -0.507 3.824 4.350 -0.032 0.000 0.218 48 E C 1.539 178.134 176.600 -0.009 0.000 1.058 48 E CA 4.385 60.774 56.400 -0.018 0.000 0.882 48 E CB -0.267 29.418 29.700 -0.025 0.000 0.774 48 E HN 0.784 9.142 8.360 -0.003 0.000 0.467 49 E N -2.802 117.403 120.200 0.008 0.000 2.065 49 E HA -0.415 3.938 4.350 0.006 0.000 0.201 49 E C 2.561 179.193 176.600 0.052 0.000 1.016 49 E CA 3.199 59.612 56.400 0.022 0.000 0.818 49 E CB -0.550 29.168 29.700 0.030 0.000 0.749 49 E HN 0.364 8.729 8.360 0.008 0.000 0.453 50 K N -1.500 118.948 120.400 0.081 0.000 2.044 50 K HA -0.343 4.079 4.320 0.170 0.000 0.210 50 K C 2.290 178.973 176.600 0.138 0.000 1.049 50 K CA 2.729 59.103 56.287 0.145 0.000 0.927 50 K CB -0.406 32.208 32.500 0.189 0.000 0.713 50 K HN -0.487 7.740 8.250 0.070 0.065 0.443 51 V N -0.255 119.693 119.914 0.058 0.000 2.250 51 V HA -0.607 3.523 4.120 0.016 0.000 0.250 51 V C 1.728 177.918 176.094 0.159 0.000 1.060 51 V CA 5.021 67.355 62.300 0.055 0.000 1.030 51 V CB -0.196 31.612 31.823 -0.024 0.000 0.643 51 V HN -0.072 8.073 8.190 0.033 0.064 0.445 52 E N -0.597 119.612 120.200 0.015 0.000 2.085 52 E HA -0.501 3.695 4.350 -0.256 0.000 0.194 52 E C 2.143 178.812 176.600 0.116 0.000 0.994 52 E CA 3.213 59.582 56.400 -0.052 0.000 0.801 52 E CB 0.030 29.679 29.700 -0.085 0.000 0.743 52 E HN -0.531 7.821 8.360 -0.013 0.000 0.453 53 V N -0.086 119.917 119.914 0.148 0.000 2.233 53 V HA -0.497 3.684 4.120 0.101 0.000 0.247 53 V C 1.486 177.712 176.094 0.220 0.000 1.050 53 V CA 4.673 67.069 62.300 0.161 0.000 1.010 53 V CB -0.411 31.515 31.823 0.171 0.000 0.637 53 V HN -0.563 7.612 8.190 0.126 0.091 0.444 54 W N 0.499 121.868 121.300 0.114 0.000 2.290 54 W HA -0.540 4.161 4.660 0.068 0.000 0.318 54 W C 1.331 177.830 176.519 -0.034 0.000 1.248 54 W CA 4.506 61.882 57.345 0.051 0.000 1.263 54 W CB -0.205 29.231 29.460 -0.041 0.000 1.147 54 W HN -0.423 8.017 8.180 0.433 0.000 0.494 55 F N -3.567 116.446 119.950 0.104 0.000 2.095 55 F HA -0.568 3.801 4.527 -0.263 0.000 0.298 55 F C 1.950 177.586 175.800 -0.274 0.000 1.104 55 F CA 4.181 62.123 58.000 -0.097 0.000 1.232 55 F CB -0.740 38.293 39.000 0.055 0.000 0.987 55 F HN -0.544 8.275 8.300 0.874 0.005 0.475 56 K N -1.281 119.138 120.400 0.033 0.000 2.063 56 K HA -0.427 3.892 4.320 -0.001 0.000 0.208 56 K C 2.548 179.079 176.600 -0.115 0.000 1.048 56 K CA 3.411 59.682 56.287 -0.025 0.000 0.928 56 K CB -0.812 31.694 32.500 0.010 0.000 0.713 56 K HN -0.260 7.987 8.250 0.126 0.078 0.442 57 N N -0.597 117.978 118.700 -0.208 0.000 2.058 57 N HA -0.327 4.322 4.740 -0.152 0.000 0.191 57 N C 2.109 177.384 175.510 -0.392 0.000 1.037 57 N CA 3.261 56.149 53.050 -0.270 0.000 0.848 57 N CB 0.122 38.421 38.487 -0.315 0.000 1.021 57 N HN -0.390 7.792 8.380 -0.180 0.090 0.422 58 R N -0.676 119.380 120.500 -0.739 0.000 2.094 58 R HA -0.357 3.558 4.340 -0.708 0.000 0.239 58 R C 2.312 178.395 176.300 -0.361 0.000 1.137 58 R CA 2.880 58.471 56.100 -0.848 0.000 0.943 58 R CB -0.560 28.676 30.300 -1.773 0.000 0.850 58 R HN -0.262 7.445 8.270 -0.937 0.000 0.433 59 R N -1.777 118.596 120.500 -0.211 0.000 2.119 59 R HA -0.353 4.142 4.340 0.260 0.000 0.246 59 R C 1.950 178.381 176.300 0.218 0.000 1.146 59 R CA 3.314 59.486 56.100 0.120 0.000 0.962 59 R CB -0.475 29.883 30.300 0.096 0.000 0.863 59 R HN -0.183 7.885 8.270 -0.336 0.000 0.442 60 A N -1.965 120.897 122.820 0.071 0.000 1.896 60 A HA -0.298 4.091 4.320 0.114 0.000 0.220 60 A C 2.325 179.970 177.584 0.102 0.000 1.206 60 A CA 3.150 55.233 52.037 0.078 0.000 0.647 60 A CB -1.005 17.995 19.000 -0.001 0.000 0.828 60 A HN -0.371 7.677 8.150 -0.023 0.089 0.455 61 K N -1.080 119.355 120.400 0.058 0.000 2.001 61 K HA -0.226 4.107 4.320 0.023 0.000 0.208 61 K C 1.654 178.328 176.600 0.123 0.000 1.048 61 K CA 2.391 58.709 56.287 0.051 0.000 0.932 61 K CB -0.206 32.291 32.500 -0.004 0.000 0.715 61 K HN -0.657 7.592 8.250 -0.006 -0.003 0.437 62 W N 0.333 121.633 121.300 0.001 0.000 2.279 62 W HA -0.434 4.257 4.660 0.051 0.000 0.298 62 W C 1.187 177.733 176.519 0.044 0.000 1.228 62 W CA 3.588 60.966 57.345 0.055 0.000 1.230 62 W CB -0.073 29.473 29.460 0.143 0.000 1.138 62 W HN -0.359 8.005 8.180 0.307 0.000 0.532 63 R N -3.056 117.525 120.500 0.136 0.000 2.087 63 R HA -0.235 3.615 4.340 -0.816 0.000 0.216 63 R C 2.145 178.354 176.300 -0.151 0.000 1.114 63 R CA 2.220 58.212 56.100 -0.181 0.000 1.002 63 R CB -0.105 30.343 30.300 0.247 0.000 0.903 63 R HN -0.364 8.107 8.270 0.402 0.040 0.445 64 R N -1.818 118.663 120.500 -0.032 0.000 2.094 64 R HA -0.374 3.945 4.340 -0.036 0.000 0.239 64 R C 1.512 177.765 176.300 -0.078 0.000 1.137 64 R CA 3.300 59.376 56.100 -0.040 0.000 0.943 64 R CB 0.013 30.306 30.300 -0.010 0.000 0.850 64 R HN -0.161 8.078 8.270 0.041 0.055 0.433 65 S N -3.316 112.333 115.700 -0.084 0.000 2.368 65 S HA -0.167 4.263 4.470 -0.068 0.000 0.224 65 S C 0.941 175.454 174.600 -0.146 0.000 1.029 65 S CA 1.170 59.315 58.200 -0.091 0.000 0.988 65 S CB 0.651 63.812 63.200 -0.066 0.000 0.838 65 S HN -0.230 7.936 8.310 -0.062 0.107 0.462 66 G N 0.787 109.434 108.800 -0.254 0.000 2.699 66 G HA2 0.049 3.857 3.960 -0.253 0.000 0.246 66 G HA3 0.049 3.786 3.960 -0.537 -0.099 0.246 66 G C -0.407 174.344 174.900 -0.247 0.000 1.219 66 G CA -1.804 43.099 45.100 -0.329 0.000 0.866 66 G HN -0.826 7.289 8.290 -0.292 0.000 0.572 67 P HA -0.058 4.297 4.420 -0.109 0.000 0.230 67 P C -0.055 177.161 177.300 -0.140 0.000 1.158 67 P CA 0.504 63.520 63.100 -0.139 0.000 0.769 67 P CB -0.071 31.565 31.700 -0.106 0.000 0.807 68 S N -1.771 113.800 115.700 -0.215 0.000 2.381 68 S HA -0.232 4.170 4.470 -0.113 0.000 0.230 68 S C 0.225 174.773 174.600 -0.086 0.000 1.052 68 S CA 2.069 60.170 58.200 -0.165 0.000 1.068 68 S CB -0.037 62.998 63.200 -0.276 0.000 0.918 68 S HN 0.088 8.140 8.310 -0.319 0.066 0.448 69 S N 0.845 116.491 115.700 -0.090 0.000 2.473 69 S HA 0.038 4.490 4.470 -0.029 0.000 0.307 69 S C -0.632 173.940 174.600 -0.047 0.000 1.094 69 S CA -0.071 58.101 58.200 -0.047 0.000 1.070 69 S CB 0.914 64.097 63.200 -0.029 0.000 1.019 69 S HN -0.823 7.405 8.310 -0.132 0.003 0.480 70 G N 0.000 108.781 108.800 -0.031 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.941 3.960 -0.031 0.000 0.244 70 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 70 G HN 0.000 8.276 8.290 -0.023 0.000 0.925