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 1wh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFKA ELNEFLTREL AEDGYSGVEV RVTPTRTEII ILATRTQNVL DATA SEQUENCE GEKGRRIREL TAVVQKRFGF PEGSVELYAE KVATRGSGPS SG 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 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 S N -1.127 114.582 115.700 0.015 0.000 2.570 2 S HA 0.157 4.631 4.470 0.006 0.000 0.270 2 S C -0.813 173.796 174.600 0.016 0.000 1.149 2 S CA -0.240 57.966 58.200 0.011 0.000 0.837 2 S CB 2.022 65.228 63.200 0.009 0.000 1.124 2 S HN 0.060 8.383 8.310 0.022 0.000 0.465 3 S N 1.118 116.825 115.700 0.012 0.000 2.585 3 S HA 0.177 4.658 4.470 0.019 0.000 0.273 3 S C 0.107 174.718 174.600 0.018 0.000 1.339 3 S CA 0.726 58.935 58.200 0.015 0.000 1.028 3 S CB 0.181 63.387 63.200 0.010 0.000 0.906 3 S HN 0.173 8.487 8.310 0.007 0.000 0.528 4 G N 2.410 111.224 108.800 0.023 0.000 2.351 4 G HA2 -0.106 3.867 3.960 0.021 0.000 0.279 4 G HA3 -0.106 3.868 3.960 0.024 0.000 0.279 4 G C -1.581 173.337 174.900 0.031 0.000 1.297 4 G CA -0.525 44.590 45.100 0.024 0.000 0.886 4 G HN -0.252 8.053 8.290 0.025 0.000 0.493 5 S N -0.066 115.653 115.700 0.032 0.000 2.558 5 S HA 0.151 4.645 4.470 0.040 0.000 0.288 5 S C -0.287 174.343 174.600 0.050 0.000 1.318 5 S CA 1.105 59.328 58.200 0.039 0.000 1.056 5 S CB 0.884 64.105 63.200 0.034 0.000 0.853 5 S HN -0.049 8.277 8.310 0.028 0.000 0.505 6 S N 0.964 116.703 115.700 0.064 0.000 3.029 6 S HA -0.009 4.511 4.470 0.083 0.000 0.146 6 S C -0.376 174.299 174.600 0.125 0.000 0.800 6 S CA 0.454 58.708 58.200 0.090 0.000 1.619 6 S CB 0.325 63.582 63.200 0.096 0.000 1.119 6 S HN 0.379 8.727 8.310 0.063 0.000 0.632 7 G N 3.003 111.868 108.800 0.109 0.000 3.879 7 G HA2 -0.523 3.499 3.960 0.103 0.000 0.318 7 G HA3 -0.523 3.523 3.960 0.143 0.000 0.318 7 G C 0.911 175.917 174.900 0.175 0.000 1.344 7 G CA 0.831 46.011 45.100 0.133 0.000 1.024 7 G HN -0.226 8.114 8.290 0.083 0.000 0.681 8 F N 4.591 124.590 119.950 0.082 0.000 2.087 8 F HA -0.366 4.267 4.527 0.178 0.000 0.299 8 F C 0.791 176.638 175.800 0.077 0.000 1.100 8 F CA 2.712 60.772 58.000 0.099 0.000 1.226 8 F CB 0.069 39.101 39.000 0.053 0.000 0.983 8 F HN -0.390 8.120 8.300 0.349 0.000 0.479 9 K N -1.243 119.081 120.400 -0.126 0.000 2.152 9 K HA -0.448 3.550 4.320 -0.537 0.000 0.206 9 K C 2.026 178.532 176.600 -0.157 0.000 1.048 9 K CA 2.946 59.092 56.287 -0.235 0.000 0.933 9 K CB -0.307 32.191 32.500 -0.003 0.000 0.721 9 K HN 0.027 8.381 8.250 0.172 0.000 0.447 10 A N -1.111 121.679 122.820 -0.049 0.000 1.897 10 A HA -0.151 4.175 4.320 0.011 0.000 0.215 10 A C 2.195 179.794 177.584 0.025 0.000 1.181 10 A CA 3.293 55.333 52.037 0.005 0.000 0.620 10 A CB -0.972 18.049 19.000 0.035 0.000 0.821 10 A HN -0.218 7.899 8.150 -0.009 0.027 0.443 11 E N -0.764 119.464 120.200 0.047 0.000 2.051 11 E HA -0.266 4.168 4.350 0.140 0.000 0.192 11 E C 2.471 179.197 176.600 0.208 0.000 0.991 11 E CA 2.713 59.207 56.400 0.156 0.000 0.799 11 E CB -0.445 29.436 29.700 0.301 0.000 0.748 11 E HN -0.603 7.777 8.360 0.033 0.000 0.449 12 L N -0.445 120.745 121.223 -0.055 0.000 2.093 12 L HA -0.318 4.126 4.340 0.174 0.000 0.208 12 L C 1.529 178.427 176.870 0.047 0.000 1.085 12 L CA 3.308 58.056 54.840 -0.153 0.000 0.755 12 L CB 0.003 41.498 42.059 -0.940 0.000 0.904 12 L HN 0.329 8.369 8.230 -0.316 0.000 0.435 13 N N -0.686 118.022 118.700 0.015 0.000 2.142 13 N HA -0.277 4.586 4.740 0.205 0.000 0.186 13 N C 2.222 177.794 175.510 0.104 0.000 1.023 13 N CA 2.944 56.066 53.050 0.120 0.000 0.852 13 N CB -0.234 38.318 38.487 0.108 0.000 0.998 13 N HN -0.218 8.125 8.380 -0.063 0.000 0.424 14 E N 0.366 120.624 120.200 0.097 0.000 2.058 14 E HA -0.376 4.009 4.350 0.058 0.000 0.194 14 E C 2.318 178.959 176.600 0.069 0.000 0.997 14 E CA 3.184 59.634 56.400 0.083 0.000 0.801 14 E CB -0.279 29.479 29.700 0.097 0.000 0.746 14 E HN -0.284 8.130 8.360 0.091 0.000 0.450 15 F N 1.342 121.298 119.950 0.010 0.000 2.026 15 F HA -0.363 4.167 4.527 0.005 0.000 0.296 15 F C 1.592 177.329 175.800 -0.104 0.000 1.133 15 F CA 3.270 61.274 58.000 0.007 0.000 1.188 15 F CB -0.025 39.058 39.000 0.140 0.000 0.968 15 F HN -0.114 8.375 8.300 0.316 0.000 0.476 16 L N -2.571 118.392 121.223 -0.433 0.000 2.131 16 L HA -0.481 3.312 4.340 -0.913 0.000 0.210 16 L C 2.038 178.299 176.870 -1.015 0.000 1.092 16 L CA 3.025 57.395 54.840 -0.785 0.000 0.759 16 L CB -0.594 41.078 42.059 -0.643 0.000 0.903 16 L HN 0.409 8.638 8.230 -0.002 0.000 0.435 17 T N -0.265 113.868 114.554 -0.702 0.000 2.665 17 T HA -0.435 3.656 4.350 -0.432 0.000 0.268 17 T C 1.397 175.921 174.700 -0.293 0.000 1.035 17 T CA 5.034 66.906 62.100 -0.380 0.000 1.151 17 T CB -0.399 68.450 68.868 -0.031 0.000 0.862 17 T HN 0.113 8.092 8.240 -0.409 0.016 0.438 18 R N -0.327 120.000 120.500 -0.290 0.000 2.066 18 R HA -0.258 3.990 4.340 -0.154 0.000 0.232 18 R C 3.172 179.294 176.300 -0.298 0.000 1.131 18 R CA 3.340 59.298 56.100 -0.236 0.000 0.955 18 R CB -0.310 29.871 30.300 -0.198 0.000 0.851 18 R HN -0.673 7.414 8.270 -0.306 0.000 0.432 19 E N -0.989 118.923 120.200 -0.480 0.000 2.118 19 E HA -0.260 3.891 4.350 -0.331 0.000 0.195 19 E C 1.653 178.084 176.600 -0.283 0.000 0.992 19 E CA 2.399 58.538 56.400 -0.435 0.000 0.804 19 E CB 0.018 29.325 29.700 -0.655 0.000 0.741 19 E HN -0.502 7.411 8.360 -0.655 0.055 0.458 20 L N -3.913 117.127 121.223 -0.306 0.000 3.168 20 L HA 0.422 4.887 4.340 -0.109 -0.191 0.277 20 L C -0.378 176.451 176.870 -0.069 0.000 1.245 20 L CA -1.417 53.323 54.840 -0.167 0.000 1.035 20 L CB -0.278 41.674 42.059 -0.178 0.000 1.399 20 L HN -0.115 7.827 8.230 -0.447 0.020 0.580 21 A N 1.773 124.539 122.820 -0.089 0.000 1.849 21 A HA -0.283 4.095 4.320 -0.010 -0.064 0.217 21 A C 1.417 179.001 177.584 -0.000 0.000 1.202 21 A CA 3.121 55.137 52.037 -0.035 0.000 0.629 21 A CB -0.458 18.512 19.000 -0.051 0.000 0.834 21 A HN -0.763 7.229 8.150 -0.141 0.074 0.447 22 E N -2.829 117.364 120.200 -0.011 0.000 2.285 22 E HA -0.114 4.239 4.350 0.005 0.000 0.194 22 E C 0.296 176.902 176.600 0.009 0.000 0.997 22 E CA 1.476 57.876 56.400 -0.000 0.000 0.845 22 E CB -0.116 29.579 29.700 -0.007 0.000 0.782 22 E HN 0.443 8.786 8.360 -0.027 0.000 0.491 23 D N -3.210 117.195 120.400 0.009 0.000 2.149 23 D HA -0.167 4.481 4.640 0.012 0.000 0.198 23 D C 0.772 177.095 176.300 0.038 0.000 0.990 23 D CA 1.356 55.368 54.000 0.020 0.000 0.839 23 D CB 0.256 41.068 40.800 0.019 0.000 0.948 23 D HN -0.117 8.181 8.370 -0.006 0.069 0.460 24 G N -3.896 104.941 108.800 0.060 0.000 2.245 24 G HA2 -0.278 3.710 3.960 0.046 0.000 0.116 24 G HA3 -0.278 3.706 3.960 0.039 0.000 0.116 24 G C -1.119 173.837 174.900 0.093 0.000 1.054 24 G CA -0.465 44.670 45.100 0.059 0.000 0.728 24 G HN -0.555 7.755 8.290 0.067 0.021 0.483 25 Y N 1.118 121.404 120.300 -0.024 0.000 2.469 25 Y HA -0.275 4.263 4.550 -0.021 0.000 0.353 25 Y C -1.022 174.867 175.900 -0.019 0.000 1.269 25 Y CA 2.263 60.348 58.100 -0.025 0.000 1.504 25 Y CB 0.987 39.425 38.460 -0.038 0.000 1.369 25 Y HN -0.537 7.880 8.280 0.228 0.000 0.654 26 S N -0.039 115.211 115.700 -0.751 0.000 3.102 26 S HA 0.179 4.490 4.470 -0.266 0.000 0.265 26 S C -1.503 172.677 174.600 -0.700 0.000 1.072 26 S CA 0.100 57.996 58.200 -0.506 0.000 0.946 26 S CB 1.998 65.021 63.200 -0.296 0.000 0.901 26 S HN 0.194 7.513 8.310 -1.652 0.000 0.437 27 G N 0.432 108.569 108.800 -1.105 0.000 2.341 27 G HA2 0.069 3.985 3.960 -0.441 0.000 0.299 27 G HA3 0.069 3.844 3.960 -0.308 0.000 0.299 27 G C -3.655 171.013 174.900 -0.386 0.000 1.274 27 G CA 0.884 45.628 45.100 -0.594 0.000 0.853 27 G HN -0.592 6.912 8.290 -1.309 0.000 0.493 28 V N -0.978 118.890 119.914 -0.076 0.000 3.147 28 V HA 0.823 5.104 4.120 0.023 -0.147 0.306 28 V C -2.873 173.231 176.094 0.016 0.000 1.209 28 V CA -2.622 59.697 62.300 0.031 0.000 1.023 28 V CB 4.174 36.081 31.823 0.140 0.000 1.059 28 V HN 0.030 8.188 8.190 -0.054 0.000 0.435 29 E N 3.743 123.964 120.200 0.036 0.000 2.263 29 E HA 0.499 4.871 4.350 0.037 0.000 0.264 29 E C -2.125 174.525 176.600 0.083 0.000 0.923 29 E CA -2.402 54.024 56.400 0.044 0.000 0.802 29 E CB 4.476 34.190 29.700 0.023 0.000 1.228 29 E HN 0.492 8.763 8.360 0.052 0.120 0.417 30 V N 0.656 120.629 119.914 0.098 0.000 3.007 30 V HA 0.820 5.221 4.120 0.153 -0.190 0.311 30 V C -1.977 174.179 176.094 0.104 0.000 1.120 30 V CA -2.538 59.849 62.300 0.145 0.000 0.980 30 V CB 3.068 35.039 31.823 0.247 0.000 1.033 30 V HN 0.228 8.465 8.190 0.078 0.000 0.429 31 R N 3.903 124.462 120.500 0.097 0.000 2.837 31 R HA 0.532 4.909 4.340 0.062 0.000 0.271 31 R C -2.588 173.751 176.300 0.065 0.000 0.993 31 R CA -1.744 54.396 56.100 0.067 0.000 0.931 31 R CB 4.261 34.587 30.300 0.043 0.000 1.206 31 R HN 0.148 8.486 8.270 0.115 0.000 0.474 32 V N 3.272 123.214 119.914 0.047 0.000 2.569 32 V HA 0.541 4.818 4.120 0.037 -0.136 0.301 32 V C -1.306 174.804 176.094 0.027 0.000 1.044 32 V CA -1.464 60.857 62.300 0.035 0.000 0.874 32 V CB 2.520 34.358 31.823 0.024 0.000 1.002 32 V HN 0.293 8.508 8.190 0.041 0.000 0.424 33 T N 7.160 121.730 114.554 0.026 0.000 2.883 33 T HA 0.602 4.963 4.350 0.018 0.000 0.284 33 T C -1.270 173.440 174.700 0.017 0.000 1.041 33 T CA -3.519 58.594 62.100 0.021 0.000 1.007 33 T CB 1.430 70.312 68.868 0.024 0.000 1.220 33 T HN 0.425 8.682 8.240 0.029 0.000 0.552 34 P HA 0.096 4.523 4.420 0.010 0.000 0.247 34 P C -0.979 176.329 177.300 0.014 0.000 1.225 34 P CA 0.804 63.911 63.100 0.012 0.000 0.768 34 P CB 0.344 32.050 31.700 0.009 0.000 1.020 35 T N -2.642 111.923 114.554 0.018 0.000 3.176 35 T HA 0.090 4.450 4.350 0.016 0.000 0.259 35 T C -0.906 173.807 174.700 0.022 0.000 0.978 35 T CA 0.449 62.560 62.100 0.019 0.000 1.050 35 T CB 2.275 71.156 68.868 0.020 0.000 1.136 35 T HN -0.057 8.101 8.240 0.020 0.094 0.465 36 R N -2.210 118.306 120.500 0.027 0.000 2.741 36 R HA 0.336 4.694 4.340 0.030 0.000 0.274 36 R C -1.931 174.387 176.300 0.030 0.000 1.029 36 R CA -0.823 55.293 56.100 0.026 0.000 0.880 36 R CB 1.893 32.202 30.300 0.015 0.000 1.264 36 R HN -0.283 8.005 8.270 0.029 0.000 0.465 37 T N 2.119 116.685 114.554 0.020 0.000 2.909 37 T HA 0.380 4.889 4.350 0.031 -0.141 0.289 37 T C -0.655 174.030 174.700 -0.026 0.000 1.005 37 T CA 0.444 62.547 62.100 0.005 0.000 1.084 37 T CB 1.041 69.933 68.868 0.041 0.000 0.975 37 T HN 0.389 8.526 8.240 0.009 0.109 0.509 38 E N 3.133 123.359 120.200 0.043 0.000 2.248 38 E HA 0.597 5.180 4.350 0.148 -0.145 0.267 38 E C -1.472 175.211 176.600 0.140 0.000 0.877 38 E CA -1.203 55.290 56.400 0.155 0.000 0.759 38 E CB 4.040 33.883 29.700 0.237 0.000 1.182 38 E HN 0.574 8.969 8.360 0.059 0.000 0.418 39 I N 2.967 123.632 120.570 0.157 0.000 2.478 39 I HA 0.419 4.824 4.170 0.151 -0.144 0.287 39 I C -2.009 174.233 176.117 0.207 0.000 1.042 39 I CA -0.829 60.550 61.300 0.132 0.000 1.067 39 I CB 3.293 41.308 38.000 0.026 0.000 1.233 39 I HN 0.835 9.127 8.210 0.137 0.000 0.431 40 I N 7.539 128.215 120.570 0.176 0.000 2.495 40 I HA 0.338 4.821 4.170 0.228 -0.176 0.277 40 I C -0.661 175.522 176.117 0.111 0.000 1.045 40 I CA -1.334 60.064 61.300 0.164 0.000 1.135 40 I CB 0.693 38.749 38.000 0.094 0.000 1.241 40 I HN 0.993 9.182 8.210 0.138 0.104 0.469 41 I N 6.885 127.534 120.570 0.131 0.000 2.892 41 I HA -0.133 4.247 4.170 0.156 -0.116 0.287 41 I C -0.994 175.150 176.117 0.046 0.000 1.205 41 I CA 1.319 62.703 61.300 0.141 0.000 1.409 41 I CB 0.972 39.112 38.000 0.233 0.000 1.367 41 I HN 0.059 8.355 8.210 0.144 0.000 0.597 42 L N 4.088 125.276 121.223 -0.059 0.000 2.318 42 L HA 0.520 4.997 4.340 -0.051 -0.168 0.277 42 L C -1.631 175.149 176.870 -0.150 0.000 1.008 42 L CA -0.902 53.873 54.840 -0.108 0.000 0.846 42 L CB 0.428 42.394 42.059 -0.155 0.000 1.220 42 L HN 0.483 8.541 8.230 -0.143 0.086 0.423 43 A N 3.199 125.989 122.820 -0.050 0.000 2.515 43 A HA 0.892 5.281 4.320 -0.063 -0.107 0.296 43 A C -0.362 177.216 177.584 -0.011 0.000 1.094 43 A CA -1.306 50.719 52.037 -0.019 0.000 0.718 43 A CB 3.974 23.015 19.000 0.068 0.000 1.307 43 A HN 0.319 8.456 8.150 -0.022 0.000 0.408 44 T N -1.727 112.824 114.554 -0.005 0.000 2.833 44 T HA -0.199 4.144 4.350 -0.012 0.000 0.269 44 T C 0.852 175.555 174.700 0.005 0.000 1.054 44 T CA 2.610 64.708 62.100 -0.004 0.000 1.135 44 T CB 0.217 69.084 68.868 -0.001 0.000 0.869 44 T HN 0.470 8.605 8.240 0.002 0.105 0.466 45 R N 2.249 122.758 120.500 0.015 0.000 2.547 45 R HA 0.400 4.747 4.340 0.012 0.000 0.280 45 R C -0.037 176.277 176.300 0.023 0.000 1.630 45 R CA -1.505 54.604 56.100 0.016 0.000 1.470 45 R CB 0.652 30.961 30.300 0.015 0.000 1.178 45 R HN -0.242 8.029 8.270 0.022 0.013 0.591 46 T N 1.345 115.913 114.554 0.023 0.000 2.737 46 T HA -0.444 3.930 4.350 0.040 0.000 0.269 46 T C 1.137 175.854 174.700 0.029 0.000 1.040 46 T CA 3.918 66.037 62.100 0.031 0.000 1.142 46 T CB 0.010 68.896 68.868 0.030 0.000 0.861 46 T HN 0.337 8.588 8.240 0.018 0.000 0.456 47 Q N 2.244 122.056 119.800 0.021 0.000 2.124 47 Q HA -0.286 4.066 4.340 0.019 0.000 0.202 47 Q C 1.886 177.897 176.000 0.017 0.000 0.977 47 Q CA 3.302 59.116 55.803 0.018 0.000 0.850 47 Q CB -0.590 28.156 28.738 0.014 0.000 0.901 47 Q HN 0.235 8.509 8.270 0.018 0.007 0.429 48 N N -0.701 118.010 118.700 0.018 0.000 2.106 48 N HA -0.249 4.497 4.740 0.011 0.000 0.188 48 N C 2.333 177.854 175.510 0.017 0.000 1.029 48 N CA 3.268 56.327 53.050 0.015 0.000 0.848 48 N CB 0.132 38.628 38.487 0.015 0.000 1.007 48 N HN -0.478 7.893 8.380 0.019 0.020 0.423 49 V N -0.692 119.238 119.914 0.027 0.000 2.490 49 V HA -0.347 3.787 4.120 0.023 0.000 0.250 49 V C 1.042 177.152 176.094 0.027 0.000 1.061 49 V CA 3.014 65.334 62.300 0.033 0.000 1.064 49 V CB -0.594 31.265 31.823 0.059 0.000 0.670 49 V HN -0.814 7.395 8.190 0.032 0.000 0.461 50 L N -5.214 116.025 121.223 0.026 0.000 2.095 50 L HA -0.243 4.110 4.340 0.021 0.000 0.204 50 L C 0.714 177.592 176.870 0.014 0.000 1.080 50 L CA 1.186 56.039 54.840 0.021 0.000 0.759 50 L CB 0.435 42.507 42.059 0.022 0.000 0.914 50 L HN -0.367 7.771 8.230 0.027 0.108 0.439 51 G N -3.468 105.340 108.800 0.013 0.000 2.828 51 G HA2 -0.443 3.522 3.960 0.008 0.000 0.463 51 G HA3 -0.443 3.522 3.960 0.008 0.000 0.463 51 G C -1.683 173.222 174.900 0.009 0.000 1.394 51 G CA -0.834 44.271 45.100 0.009 0.000 0.862 51 G HN -0.404 7.717 8.290 0.014 0.178 0.540 52 E N 1.335 121.539 120.200 0.007 0.000 2.491 52 E HA -0.228 4.126 4.350 0.007 0.000 0.250 52 E C 0.478 177.082 176.600 0.007 0.000 1.061 52 E CA 0.506 56.910 56.400 0.006 0.000 0.942 52 E CB -0.164 29.539 29.700 0.005 0.000 0.957 52 E HN 0.268 8.632 8.360 0.006 0.000 0.480 53 K N 3.813 124.217 120.400 0.007 0.000 3.213 53 K HA -0.368 3.957 4.320 0.008 0.000 0.266 53 K C -0.762 175.842 176.600 0.006 0.000 0.911 53 K CA 0.932 57.224 56.287 0.007 0.000 0.684 53 K CB -2.563 29.940 32.500 0.006 0.000 1.402 53 K HN 0.667 8.921 8.250 0.007 0.000 0.465 54 G N -3.695 105.109 108.800 0.007 0.000 2.157 54 G HA2 -0.477 3.561 3.960 0.008 0.000 0.248 54 G HA3 -0.477 3.485 3.960 0.003 0.000 0.248 54 G C 0.567 175.470 174.900 0.004 0.000 0.979 54 G CA 0.280 45.383 45.100 0.006 0.000 0.650 54 G HN 0.087 8.367 8.290 0.009 0.015 0.529 55 R N 0.210 120.713 120.500 0.006 0.000 2.143 55 R HA -0.430 3.914 4.340 0.006 0.000 0.239 55 R C 1.358 177.664 176.300 0.010 0.000 1.126 55 R CA 3.729 59.833 56.100 0.007 0.000 0.927 55 R CB -0.370 29.934 30.300 0.007 0.000 0.860 55 R HN -0.082 8.014 8.270 0.006 0.178 0.433 56 R N -1.986 118.520 120.500 0.010 0.000 2.075 56 R HA -0.169 4.180 4.340 0.015 0.000 0.232 56 R C 2.387 178.698 176.300 0.018 0.000 1.126 56 R CA 2.679 58.787 56.100 0.013 0.000 0.963 56 R CB -0.430 29.874 30.300 0.008 0.000 0.858 56 R HN -0.383 7.893 8.270 0.009 0.000 0.435 57 I N 1.048 121.625 120.570 0.012 0.000 2.226 57 I HA -0.456 3.724 4.170 0.017 0.000 0.245 57 I C 1.445 177.562 176.117 -0.001 0.000 1.100 57 I CA 3.552 64.856 61.300 0.007 0.000 1.374 57 I CB -0.084 37.914 38.000 -0.002 0.000 1.057 57 I HN -0.422 7.795 8.210 0.011 0.000 0.413 58 R N 0.287 120.785 120.500 -0.002 0.000 2.070 58 R HA -0.389 3.940 4.340 -0.018 0.000 0.233 58 R C 2.526 178.833 176.300 0.013 0.000 1.137 58 R CA 2.983 59.081 56.100 -0.004 0.000 0.945 58 R CB -0.844 29.454 30.300 -0.003 0.000 0.845 58 R HN -0.038 8.232 8.270 -0.001 0.000 0.430 59 E N -0.246 119.969 120.200 0.024 0.000 2.058 59 E HA -0.294 4.079 4.350 0.037 0.000 0.194 59 E C 2.536 179.178 176.600 0.069 0.000 0.997 59 E CA 3.257 59.682 56.400 0.041 0.000 0.801 59 E CB -0.067 29.657 29.700 0.039 0.000 0.746 59 E HN -0.391 7.981 8.360 0.019 0.000 0.450 60 L N -2.043 119.227 121.223 0.079 0.000 2.131 60 L HA -0.338 4.128 4.340 0.210 0.000 0.210 60 L C 2.336 179.274 176.870 0.114 0.000 1.092 60 L CA 2.890 57.813 54.840 0.138 0.000 0.759 60 L CB -0.349 41.784 42.059 0.123 0.000 0.903 60 L HN 0.601 8.753 8.230 0.055 0.111 0.435 61 T N 1.713 116.294 114.554 0.045 0.000 2.674 61 T HA -0.445 3.895 4.350 -0.016 0.000 0.265 61 T C 1.384 176.107 174.700 0.038 0.000 1.039 61 T CA 5.076 67.179 62.100 0.005 0.000 1.150 61 T CB -0.733 68.111 68.868 -0.041 0.000 0.864 61 T HN 0.194 8.347 8.240 0.029 0.104 0.427 62 A N 2.271 125.118 122.820 0.045 0.000 1.877 62 A HA -0.204 4.143 4.320 0.046 0.000 0.216 62 A C 1.845 179.469 177.584 0.068 0.000 1.186 62 A CA 2.919 54.986 52.037 0.050 0.000 0.620 62 A CB -0.806 18.218 19.000 0.040 0.000 0.822 62 A HN -0.481 7.611 8.150 0.040 0.083 0.443 63 V N -1.186 118.778 119.914 0.083 0.000 2.287 63 V HA -0.402 3.747 4.120 0.049 0.000 0.248 63 V C 1.711 177.827 176.094 0.037 0.000 1.053 63 V CA 3.489 65.833 62.300 0.074 0.000 1.027 63 V CB -0.426 31.490 31.823 0.156 0.000 0.646 63 V HN -0.103 8.144 8.190 0.094 0.000 0.447 64 V N 0.956 120.925 119.914 0.091 0.000 2.295 64 V HA -0.588 3.672 4.120 0.233 0.000 0.246 64 V C 1.851 178.174 176.094 0.382 0.000 1.049 64 V CA 4.997 67.433 62.300 0.227 0.000 1.024 64 V CB -0.349 31.582 31.823 0.181 0.000 0.648 64 V HN -0.253 8.010 8.190 0.122 0.000 0.447 65 Q N -1.222 118.734 119.800 0.259 0.000 2.112 65 Q HA -0.441 4.165 4.340 0.444 0.000 0.206 65 Q C 2.465 178.570 176.000 0.176 0.000 0.987 65 Q CA 3.712 59.674 55.803 0.265 0.000 0.858 65 Q CB -0.305 28.518 28.738 0.142 0.000 0.905 65 Q HN 0.306 8.562 8.270 0.158 0.109 0.420 66 K N -1.004 119.453 120.400 0.094 0.000 2.007 66 K HA -0.269 4.064 4.320 0.021 0.000 0.206 66 K C 2.439 179.019 176.600 -0.033 0.000 1.047 66 K CA 2.577 58.878 56.287 0.023 0.000 0.937 66 K CB -0.182 32.321 32.500 0.006 0.000 0.718 66 K HN -0.274 7.927 8.250 0.089 0.102 0.438 67 R N -1.722 118.728 120.500 -0.083 0.000 2.081 67 R HA -0.201 3.959 4.340 -0.300 0.000 0.235 67 R C 1.956 177.999 176.300 -0.429 0.000 1.131 67 R CA 2.491 58.394 56.100 -0.329 0.000 0.960 67 R CB 0.467 30.437 30.300 -0.549 0.000 0.856 67 R HN -0.063 8.079 8.270 -0.033 0.109 0.436 68 F N -5.850 114.076 119.950 -0.041 0.000 2.731 68 F HA 0.087 4.559 4.527 -0.091 0.000 0.298 68 F C 0.210 175.839 175.800 -0.284 0.000 1.106 68 F CA 0.639 58.573 58.000 -0.110 0.000 1.329 68 F CB 0.839 39.873 39.000 0.055 0.000 1.100 68 F HN -0.154 8.328 8.300 0.302 0.000 0.592 69 G N -1.141 107.649 108.800 -0.017 0.000 2.132 69 G HA2 -0.369 3.616 3.960 -0.015 0.000 0.228 69 G HA3 -0.369 3.524 3.960 -0.111 0.000 0.228 69 G C 0.107 174.967 174.900 -0.067 0.000 1.000 69 G CA 0.144 45.205 45.100 -0.065 0.000 0.693 69 G HN -0.438 7.813 8.290 0.088 0.091 0.515 70 F N 1.957 121.926 119.950 0.033 0.000 2.572 70 F HA -0.094 4.414 4.527 -0.032 0.000 0.370 70 F C -1.323 174.470 175.800 -0.012 0.000 1.103 70 F CA -1.860 56.136 58.000 -0.007 0.000 1.286 70 F CB 0.239 39.233 39.000 -0.011 0.000 1.105 70 F HN -0.724 7.717 8.300 0.234 0.000 0.583 71 P HA -0.001 4.463 4.420 0.074 0.000 0.271 71 P C -1.250 176.108 177.300 0.096 0.000 1.216 71 P CA -0.659 62.503 63.100 0.103 0.000 0.776 71 P CB 0.626 32.366 31.700 0.066 0.000 0.881 72 E N 2.300 122.533 120.200 0.055 0.000 2.366 72 E HA -0.281 4.082 4.350 0.021 0.000 0.266 72 E C 1.179 177.785 176.600 0.010 0.000 1.051 72 E CA 0.913 57.328 56.400 0.026 0.000 0.884 72 E CB 0.495 30.207 29.700 0.019 0.000 1.006 72 E HN 0.088 8.476 8.360 0.048 0.000 0.417 73 G N 5.798 114.591 108.800 -0.012 0.000 2.220 73 G HA2 -0.413 3.529 3.960 -0.029 0.000 0.269 73 G HA3 -0.413 3.543 3.960 -0.006 0.000 0.269 73 G C 0.126 175.017 174.900 -0.014 0.000 0.977 73 G CA 1.073 46.163 45.100 -0.016 0.000 0.634 73 G HN 0.879 9.153 8.290 -0.027 0.000 0.539 74 S N -1.359 114.339 115.700 -0.004 0.000 2.701 74 S HA 0.241 4.714 4.470 0.005 0.000 0.242 74 S C -1.595 172.998 174.600 -0.011 0.000 1.025 74 S CA 0.302 58.510 58.200 0.013 0.000 1.016 74 S CB 1.767 64.994 63.200 0.045 0.000 0.977 74 S HN -0.571 7.625 8.310 0.008 0.119 0.546 75 V N 2.258 122.106 119.914 -0.110 0.000 2.604 75 V HA 0.462 4.532 4.120 -0.353 -0.161 0.305 75 V C -2.144 173.785 176.094 -0.275 0.000 1.043 75 V CA -2.262 59.837 62.300 -0.335 0.000 0.888 75 V CB 2.629 34.035 31.823 -0.694 0.000 0.995 75 V HN -0.762 7.375 8.190 -0.088 0.000 0.429 76 E N 7.459 127.476 120.200 -0.305 0.000 2.266 76 E HA 0.350 4.465 4.350 -0.392 0.000 0.268 76 E C -2.219 174.049 176.600 -0.553 0.000 0.879 76 E CA -2.077 54.064 56.400 -0.432 0.000 0.762 76 E CB 3.864 33.312 29.700 -0.420 0.000 1.199 76 E HN -0.086 8.102 8.360 -0.287 0.000 0.422 77 L N 3.608 124.449 121.223 -0.637 0.000 2.356 77 L HA 0.635 4.991 4.340 -0.256 -0.170 0.277 77 L C -0.442 176.128 176.870 -0.501 0.000 0.996 77 L CA -0.680 53.915 54.840 -0.408 0.000 0.822 77 L CB 2.155 44.091 42.059 -0.205 0.000 1.256 77 L HN 0.290 8.134 8.230 -0.642 0.000 0.413 78 Y N 2.870 123.166 120.300 -0.007 0.000 2.633 78 Y HA 0.213 4.763 4.550 -0.000 0.000 0.339 78 Y C -1.862 174.047 175.900 0.014 0.000 1.045 78 Y CA -1.450 56.651 58.100 0.001 0.000 1.098 78 Y CB 4.092 42.550 38.460 -0.003 0.000 1.296 78 Y HN 1.029 9.368 8.280 0.098 0.000 0.494 79 A N -0.624 122.311 122.820 0.192 0.000 2.375 79 A HA 0.378 4.894 4.320 0.113 -0.128 0.295 79 A C -1.708 175.922 177.584 0.076 0.000 1.066 79 A CA -0.907 51.197 52.037 0.113 0.000 0.722 79 A CB 2.399 21.451 19.000 0.085 0.000 1.206 79 A HN 0.253 8.531 8.150 0.214 0.000 0.435 80 E N 1.892 122.120 120.200 0.048 0.000 2.227 80 E HA 0.296 4.652 4.350 0.011 0.000 0.268 80 E C -1.570 175.034 176.600 0.005 0.000 0.990 80 E CA -1.868 54.540 56.400 0.014 0.000 0.856 80 E CB 3.417 33.114 29.700 -0.005 0.000 1.159 80 E HN 0.634 8.915 8.360 0.052 0.110 0.401 81 K N 2.418 122.815 120.400 -0.004 0.000 2.123 81 K HA 0.517 5.034 4.320 -0.006 -0.201 0.259 81 K C -0.357 176.231 176.600 -0.021 0.000 0.960 81 K CA -1.546 54.736 56.287 -0.008 0.000 0.872 81 K CB 2.017 34.515 32.500 -0.003 0.000 1.079 81 K HN 0.166 8.412 8.250 -0.007 0.000 0.440 82 V N 3.090 122.988 119.914 -0.027 0.000 2.649 82 V HA -0.048 4.049 4.120 -0.040 0.000 0.292 82 V C -0.505 175.574 176.094 -0.025 0.000 1.055 82 V CA -0.166 62.114 62.300 -0.034 0.000 1.023 82 V CB 0.012 31.809 31.823 -0.044 0.000 0.992 82 V HN -0.204 7.973 8.190 -0.022 0.000 0.480 83 A N 5.589 128.394 122.820 -0.025 0.000 2.555 83 A HA 0.189 4.498 4.320 -0.018 0.000 0.297 83 A C -0.947 176.625 177.584 -0.021 0.000 1.060 83 A CA -0.354 51.671 52.037 -0.020 0.000 0.710 83 A CB 1.358 20.347 19.000 -0.018 0.000 1.282 83 A HN -0.247 7.885 8.150 -0.030 0.000 0.399 84 T N 1.405 115.948 114.554 -0.017 0.000 2.918 84 T HA 0.013 4.352 4.350 -0.019 0.000 0.302 84 T C 0.147 174.838 174.700 -0.016 0.000 1.045 84 T CA -0.185 61.905 62.100 -0.017 0.000 1.114 84 T CB 0.589 69.448 68.868 -0.014 0.000 0.965 84 T HN -0.105 8.126 8.240 -0.015 0.000 0.540 85 R N 2.809 123.300 120.500 -0.015 0.000 2.738 85 R HA -0.030 4.302 4.340 -0.014 0.000 0.268 85 R C -0.326 175.967 176.300 -0.011 0.000 1.062 85 R CA 0.960 57.052 56.100 -0.013 0.000 1.158 85 R CB 0.522 30.815 30.300 -0.013 0.000 1.046 85 R HN 0.304 8.565 8.270 -0.016 0.000 0.493 86 G N 1.919 110.713 108.800 -0.010 0.000 2.549 86 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.404 86 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.404 86 G C -1.570 173.324 174.900 -0.008 0.000 1.292 86 G CA -0.802 44.293 45.100 -0.009 0.000 0.935 86 G HN 0.262 8.546 8.290 -0.010 0.000 0.512 87 S N -2.199 113.497 115.700 -0.007 0.000 3.795 87 S HA -0.186 4.281 4.470 -0.006 0.000 0.682 87 S C 0.342 174.938 174.600 -0.007 0.000 1.792 87 S CA 0.858 59.054 58.200 -0.007 0.000 1.892 87 S CB -0.458 62.738 63.200 -0.007 0.000 0.343 87 S HN 0.955 9.261 8.310 -0.007 0.000 1.341 88 G N 0.248 109.045 108.800 -0.006 0.000 2.552 88 G HA2 0.481 4.437 3.960 -0.006 0.000 0.318 88 G HA3 0.481 4.437 3.960 -0.005 0.000 0.318 88 G C -1.404 173.492 174.900 -0.006 0.000 1.240 88 G CA -0.738 44.359 45.100 -0.006 0.000 1.002 88 G HN 0.331 8.617 8.290 -0.006 0.000 0.493 89 P HA 0.020 4.436 4.420 -0.007 0.000 0.211 89 P C 0.219 177.516 177.300 -0.005 0.000 1.191 89 P CA 1.497 64.593 63.100 -0.006 0.000 0.909 89 P CB 0.960 32.656 31.700 -0.006 0.000 0.770 90 S N -4.427 111.270 115.700 -0.005 0.000 2.761 90 S HA 0.031 4.498 4.470 -0.004 0.000 0.273 90 S C -0.547 174.051 174.600 -0.004 0.000 1.073 90 S CA 0.439 58.637 58.200 -0.004 0.000 1.048 90 S CB 0.644 63.841 63.200 -0.004 0.000 0.955 90 S HN -0.266 8.041 8.310 -0.005 0.000 0.500 91 S N 0.357 116.054 115.700 -0.004 0.000 3.084 91 S HA -0.154 4.314 4.470 -0.004 0.000 0.277 91 S C -1.133 173.465 174.600 -0.003 0.000 1.295 91 S CA 0.450 58.648 58.200 -0.004 0.000 1.170 91 S CB -0.562 62.636 63.200 -0.004 0.000 1.412 91 S HN 0.211 8.519 8.310 -0.004 0.000 0.669 92 G N 0.000 108.798 108.800 -0.003 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 92 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 92 G HN 0.000 8.216 8.290 -0.003 0.072 0.925