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 2omj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMGLVQRC VIIQKDDNGF GLTVSGDNPV FVQSVKEDGA AMRAGVQTGD DATA SEQUENCE RIIKVNGTLV THSNHLEVVK LIKSGSYVAL TVQGRPPGS 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 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.928 174.900 0.047 0.000 0.946 1 G CA 0.000 45.119 45.100 0.031 0.000 0.502 2 S N -0.528 115.227 115.700 0.091 0.000 2.621 2 S HA 0.687 5.195 4.470 0.064 0.000 0.302 2 S C -0.863 173.890 174.600 0.254 0.000 1.093 2 S CA 0.352 58.643 58.200 0.152 0.000 1.017 2 S CB 0.934 64.281 63.200 0.246 0.000 1.077 2 S HN 0.580 8.943 8.310 0.089 0.000 0.517 3 H N 0.730 119.795 119.070 -0.010 0.000 4.529 3 H HA -0.265 4.283 4.556 -0.013 0.000 0.251 3 H C -1.208 174.113 175.328 -0.011 0.000 0.542 3 H CA 0.703 56.744 56.048 -0.011 0.000 0.689 3 H CB -0.276 29.480 29.762 -0.011 0.000 0.952 3 H HN 0.450 8.662 8.280 -0.114 0.000 0.325 4 M N 1.556 121.223 119.600 0.112 0.000 2.299 4 M HA -0.075 4.429 4.480 0.041 0.000 0.238 4 M C 1.741 178.072 176.300 0.052 0.000 1.174 4 M CA 1.986 57.319 55.300 0.055 0.000 1.191 4 M CB 0.159 32.775 32.600 0.026 0.000 1.207 4 M HN 0.432 8.799 8.290 0.127 0.000 0.462 5 G N -1.440 107.388 108.800 0.047 0.000 2.418 5 G HA2 -0.222 3.749 3.960 0.018 0.000 0.217 5 G HA3 -0.222 3.751 3.960 0.022 0.000 0.217 5 G C 0.072 174.983 174.900 0.019 0.000 1.158 5 G CA 0.031 45.147 45.100 0.026 0.000 0.771 5 G HN 0.120 8.441 8.290 0.052 0.000 0.545 6 L N -2.682 118.554 121.223 0.023 0.000 3.865 6 L HA -0.337 3.947 4.340 -0.094 0.000 0.408 6 L C -2.059 174.783 176.870 -0.046 0.000 1.209 6 L CA -0.020 54.800 54.840 -0.033 0.000 0.940 6 L CB -0.489 41.561 42.059 -0.016 0.000 1.971 6 L HN -0.031 8.234 8.230 0.059 0.000 0.899 7 V N -1.303 118.593 119.914 -0.031 0.000 2.427 7 V HA 0.070 4.172 4.120 -0.030 0.000 0.286 7 V C -1.447 174.627 176.094 -0.034 0.000 1.034 7 V CA 0.059 62.342 62.300 -0.027 0.000 0.893 7 V CB 0.867 32.683 31.823 -0.013 0.000 0.982 7 V HN -0.533 7.622 8.190 -0.016 0.025 0.452 8 Q N 4.832 124.611 119.800 -0.036 0.000 2.394 8 Q HA 0.557 4.978 4.340 -0.031 -0.100 0.273 8 Q C -1.051 174.935 176.000 -0.022 0.000 1.089 8 Q CA -1.195 54.587 55.803 -0.034 0.000 0.812 8 Q CB 3.569 32.279 28.738 -0.047 0.000 1.353 8 Q HN 0.289 8.539 8.270 -0.033 0.000 0.438 9 R N 2.264 122.753 120.500 -0.018 0.000 2.561 9 R HA 0.477 4.810 4.340 -0.012 0.000 0.297 9 R C -1.364 174.929 176.300 -0.012 0.000 0.969 9 R CA -1.473 54.620 56.100 -0.012 0.000 0.879 9 R CB 2.461 32.757 30.300 -0.008 0.000 1.178 9 R HN 0.344 8.603 8.270 -0.018 0.000 0.445 10 C N 3.883 123.177 119.300 -0.010 0.000 2.499 10 C HA 0.089 4.541 4.460 -0.013 0.000 0.386 10 C C -0.236 174.751 174.990 -0.005 0.000 1.293 10 C CA -1.811 57.202 59.018 -0.008 0.000 1.884 10 C CB -0.360 27.377 27.740 -0.005 0.000 2.509 10 C HN 0.470 8.695 8.230 -0.008 0.000 0.566 11 V N 1.903 121.812 119.914 -0.009 0.000 2.498 11 V HA 0.406 4.528 4.120 0.003 0.000 0.283 11 V C -1.493 174.595 176.094 -0.011 0.000 1.015 11 V CA -1.513 60.783 62.300 -0.007 0.000 0.867 11 V CB 1.997 33.811 31.823 -0.013 0.000 1.025 11 V HN -0.483 7.698 8.190 -0.015 0.000 0.441 12 I N 6.735 127.313 120.570 0.014 0.000 2.416 12 I HA -0.084 4.210 4.170 0.008 -0.119 0.288 12 I C -0.421 175.715 176.117 0.031 0.000 1.051 12 I CA -0.087 61.232 61.300 0.031 0.000 1.375 12 I CB 0.521 38.570 38.000 0.082 0.000 1.407 12 I HN 0.146 8.370 8.210 0.024 0.000 0.516 13 I N 5.832 126.389 120.570 -0.021 0.000 2.428 13 I HA 0.227 4.402 4.170 0.009 0.000 0.296 13 I C -0.961 175.216 176.117 0.100 0.000 0.985 13 I CA -2.544 58.737 61.300 -0.031 0.000 1.260 13 I CB 0.355 38.174 38.000 -0.302 0.000 1.389 13 I HN -0.187 7.988 8.210 -0.058 0.000 0.484 14 Q N 4.308 124.172 119.800 0.107 0.000 2.322 14 Q HA 0.264 4.485 4.340 -0.418 -0.132 0.265 14 Q C -0.853 175.112 176.000 -0.059 0.000 0.985 14 Q CA -1.515 54.183 55.803 -0.175 0.000 0.849 14 Q CB 1.779 30.328 28.738 -0.314 0.000 1.274 14 Q HN 0.276 8.608 8.270 0.103 0.000 0.449 15 K N 4.672 124.875 120.400 -0.329 0.000 2.270 15 K HA -0.126 3.673 4.320 -0.869 0.000 0.276 15 K C -1.266 175.108 176.600 -0.377 0.000 1.023 15 K CA 0.315 56.213 56.287 -0.648 0.000 0.955 15 K CB 0.706 32.702 32.500 -0.839 0.000 0.975 15 K HN 0.051 7.927 8.250 -0.427 0.118 0.471 16 D N 4.154 124.373 120.400 -0.301 0.000 2.650 16 D HA 0.091 4.640 4.640 -0.151 0.000 0.255 16 D C 0.312 176.518 176.300 -0.155 0.000 1.135 16 D CA -1.359 52.538 54.000 -0.173 0.000 1.099 16 D CB 1.035 41.772 40.800 -0.105 0.000 1.273 16 D HN -0.256 7.898 8.370 -0.360 0.000 0.628 17 D N -1.256 119.085 120.400 -0.098 0.000 2.178 17 D HA -0.153 4.438 4.640 -0.082 0.000 0.201 17 D C 0.761 177.009 176.300 -0.085 0.000 0.980 17 D CA 2.082 56.034 54.000 -0.080 0.000 0.842 17 D CB 0.211 40.980 40.800 -0.051 0.000 0.948 17 D HN -0.021 8.302 8.370 -0.078 0.000 0.472 18 N N -2.346 116.302 118.700 -0.086 0.000 2.387 18 N HA -0.023 4.679 4.740 -0.064 0.000 0.176 18 N C -0.056 175.390 175.510 -0.107 0.000 1.022 18 N CA 0.233 53.238 53.050 -0.075 0.000 0.883 18 N CB 1.439 39.897 38.487 -0.049 0.000 1.019 18 N HN 0.017 8.324 8.380 -0.083 0.023 0.435 19 G N -1.978 106.724 108.800 -0.163 0.000 2.408 19 G HA2 -0.188 3.509 3.960 -0.438 0.000 0.682 19 G HA3 -0.188 3.650 3.960 -0.203 0.000 0.682 19 G C -1.721 173.068 174.900 -0.185 0.000 1.303 19 G CA -0.747 44.194 45.100 -0.265 0.000 0.966 19 G HN -0.569 7.556 8.290 -0.156 0.071 0.560 20 F N 0.600 120.525 119.950 -0.043 0.000 2.571 20 F HA -0.055 4.445 4.527 -0.045 0.000 0.384 20 F C 1.422 177.207 175.800 -0.024 0.000 1.058 20 F CA -0.022 57.956 58.000 -0.037 0.000 1.200 20 F CB -0.390 38.591 39.000 -0.031 0.000 1.077 20 F HN 0.103 8.112 8.300 -0.484 0.000 0.558 21 G N 3.083 111.987 108.800 0.175 0.000 2.395 21 G HA2 -0.160 3.842 3.960 0.070 0.000 0.214 21 G HA3 -0.160 3.842 3.960 0.070 0.000 0.214 21 G C -0.924 174.024 174.900 0.081 0.000 1.177 21 G CA 0.234 45.389 45.100 0.092 0.000 0.794 21 G HN 0.290 8.698 8.290 0.196 0.000 0.532 22 L N -2.839 118.429 121.223 0.075 0.000 2.514 22 L HA -0.112 4.350 4.340 0.036 -0.101 0.280 22 L C -0.654 176.241 176.870 0.042 0.000 1.223 22 L CA 0.747 55.610 54.840 0.039 0.000 0.864 22 L CB -0.123 41.937 42.059 0.003 0.000 1.118 22 L HN -0.586 7.697 8.230 0.089 0.000 0.494 23 T N 3.764 118.338 114.554 0.033 0.000 2.863 23 T HA 0.329 4.718 4.350 0.065 0.000 0.285 23 T C -1.535 173.164 174.700 -0.001 0.000 1.009 23 T CA -0.751 61.376 62.100 0.044 0.000 0.989 23 T CB 2.221 71.123 68.868 0.058 0.000 1.004 23 T HN 0.185 8.325 8.240 0.029 0.117 0.455 24 V N -1.661 118.237 119.914 -0.026 0.000 2.960 24 V HA 0.644 4.718 4.120 -0.224 -0.089 0.315 24 V C -2.429 173.413 176.094 -0.420 0.000 1.087 24 V CA -2.955 59.210 62.300 -0.224 0.000 0.982 24 V CB 2.679 34.354 31.823 -0.246 0.000 1.039 24 V HN 0.333 8.568 8.190 0.075 0.000 0.437 25 S N 1.471 116.743 115.700 -0.714 0.000 2.572 25 S HA 0.357 4.382 4.470 -0.741 0.000 0.274 25 S C -1.569 172.445 174.600 -0.976 0.000 1.150 25 S CA -0.085 57.684 58.200 -0.718 0.000 0.944 25 S CB 2.189 65.170 63.200 -0.366 0.000 1.071 25 S HN 0.117 7.867 8.310 -0.933 0.000 0.479 26 G N 3.493 111.964 108.800 -0.549 0.000 2.093 26 G HA2 -0.049 3.847 3.960 -0.106 0.000 0.298 26 G HA3 -0.049 3.718 3.960 -0.322 0.000 0.298 26 G C -1.669 173.148 174.900 -0.138 0.000 1.713 26 G CA 0.036 44.965 45.100 -0.285 0.000 0.907 26 G HN -0.149 7.851 8.290 -0.483 0.000 0.702 27 D N 2.551 122.933 120.400 -0.031 0.000 2.096 27 D HA -0.227 4.406 4.640 -0.011 0.000 0.200 27 D C 1.796 178.099 176.300 0.004 0.000 0.980 27 D CA 2.350 56.348 54.000 -0.004 0.000 0.860 27 D CB 0.517 41.331 40.800 0.024 0.000 1.005 27 D HN 0.184 8.561 8.370 0.012 0.000 0.449 28 N N -2.296 116.418 118.700 0.025 0.000 2.083 28 N HA -0.049 4.707 4.740 0.027 0.000 0.190 28 N C -0.858 174.662 175.510 0.017 0.000 1.047 28 N CA 1.635 54.700 53.050 0.026 0.000 0.845 28 N CB -1.602 36.904 38.487 0.032 0.000 1.025 28 N HN 0.108 8.510 8.380 0.036 0.000 0.428 29 P HA 0.020 4.464 4.420 0.040 0.000 0.307 29 P C -1.272 176.038 177.300 0.016 0.000 1.306 29 P CA -0.636 62.499 63.100 0.059 0.000 0.742 29 P CB 0.736 32.514 31.700 0.129 0.000 1.349 30 V N -2.282 117.657 119.914 0.041 0.000 2.624 30 V HA 0.263 4.248 4.120 -0.225 0.000 0.294 30 V C -1.947 174.160 176.094 0.021 0.000 1.077 30 V CA -0.704 61.551 62.300 -0.075 0.000 0.905 30 V CB 1.675 33.445 31.823 -0.087 0.000 1.025 30 V HN 0.157 8.408 8.190 0.102 0.000 0.440 31 F N 4.350 124.260 119.950 -0.065 0.000 2.578 31 F HA 0.817 5.410 4.527 -0.041 -0.090 0.311 31 F C -2.299 173.471 175.800 -0.051 0.000 1.094 31 F CA -2.758 55.213 58.000 -0.047 0.000 0.923 31 F CB 3.460 42.441 39.000 -0.032 0.000 1.230 31 F HN -0.347 7.541 8.300 -0.687 0.000 0.450 32 V N 2.125 122.107 119.914 0.112 0.000 2.470 32 V HA -0.109 4.077 4.120 -0.063 -0.104 0.276 32 V C 0.334 176.522 176.094 0.157 0.000 1.040 32 V CA 1.121 63.447 62.300 0.043 0.000 1.008 32 V CB 0.020 31.861 31.823 0.029 0.000 0.990 32 V HN 0.547 8.737 8.190 0.153 0.092 0.477 33 Q N 8.192 128.045 119.800 0.089 0.000 2.226 33 Q HA 0.030 4.517 4.340 0.246 0.000 0.199 33 Q C 0.062 176.114 176.000 0.087 0.000 0.945 33 Q CA 1.092 56.984 55.803 0.149 0.000 0.861 33 Q CB 1.025 29.835 28.738 0.120 0.000 0.953 33 Q HN 0.421 8.684 8.270 -0.011 0.000 0.490 34 S N 0.896 116.628 115.700 0.053 0.000 2.566 34 S HA 0.253 4.750 4.470 0.045 0.000 0.298 34 S C -1.661 172.959 174.600 0.034 0.000 1.083 34 S CA -1.050 57.176 58.200 0.043 0.000 0.978 34 S CB 3.073 66.297 63.200 0.039 0.000 1.073 34 S HN -0.220 8.113 8.310 0.038 0.000 0.491 35 V N -3.861 116.072 119.914 0.031 0.000 2.841 35 V HA 0.205 4.340 4.120 0.024 0.000 0.310 35 V C -1.305 174.805 176.094 0.027 0.000 1.090 35 V CA -2.754 59.561 62.300 0.026 0.000 0.930 35 V CB 3.428 35.264 31.823 0.022 0.000 1.014 35 V HN -0.054 8.155 8.190 0.031 0.000 0.425 36 K N 5.163 125.582 120.400 0.031 0.000 2.245 36 K HA -0.103 4.234 4.320 0.029 0.000 0.281 36 K C -0.480 176.134 176.600 0.025 0.000 1.079 36 K CA -0.938 55.367 56.287 0.031 0.000 1.000 36 K CB -0.751 31.774 32.500 0.041 0.000 1.038 36 K HN 0.359 8.628 8.250 0.033 0.000 0.430 37 E N 5.814 126.026 120.200 0.021 0.000 2.366 37 E HA -0.125 4.235 4.350 0.017 0.000 0.266 37 E C -0.817 175.793 176.600 0.016 0.000 1.015 37 E CA 1.005 57.416 56.400 0.018 0.000 0.906 37 E CB 0.267 29.976 29.700 0.016 0.000 0.979 37 E HN -0.126 8.247 8.360 0.021 0.000 0.443 38 D N 0.205 120.614 120.400 0.016 0.000 2.870 38 D HA -0.328 4.321 4.640 0.014 0.000 0.228 38 D C -1.211 175.099 176.300 0.016 0.000 1.147 38 D CA 1.083 55.092 54.000 0.014 0.000 0.757 38 D CB -0.583 40.224 40.800 0.012 0.000 1.091 38 D HN 0.308 8.687 8.370 0.016 0.000 0.429 39 G N -3.136 105.676 108.800 0.019 0.000 3.247 39 G HA2 0.239 4.209 3.960 0.017 0.000 0.226 39 G HA3 0.239 4.213 3.960 0.023 0.000 0.226 39 G C -1.327 173.589 174.900 0.027 0.000 1.220 39 G CA -0.149 44.964 45.100 0.021 0.000 0.875 39 G HN -0.805 7.476 8.290 0.020 0.021 0.606 40 A N 0.044 122.886 122.820 0.035 0.000 1.933 40 A HA -0.321 4.022 4.320 0.038 0.000 0.218 40 A C 1.419 179.031 177.584 0.047 0.000 1.175 40 A CA 3.244 55.309 52.037 0.047 0.000 0.628 40 A CB -0.606 18.436 19.000 0.070 0.000 0.814 40 A HN 0.740 8.910 8.150 0.034 0.000 0.444 41 A N -2.777 120.070 122.820 0.045 0.000 1.873 41 A HA -0.390 3.941 4.320 0.018 0.000 0.215 41 A C 1.761 179.357 177.584 0.020 0.000 1.186 41 A CA 2.682 54.735 52.037 0.027 0.000 0.616 41 A CB -0.933 18.083 19.000 0.026 0.000 0.823 41 A HN -0.295 7.874 8.150 0.050 0.011 0.442 42 M N -1.264 118.349 119.600 0.022 0.000 2.159 42 M HA -0.357 4.133 4.480 0.016 0.000 0.263 42 M C 2.078 178.389 176.300 0.019 0.000 1.063 42 M CA 3.090 58.401 55.300 0.018 0.000 1.110 42 M CB -0.181 32.430 32.600 0.018 0.000 1.374 42 M HN -0.495 7.810 8.290 0.025 0.000 0.411 43 R N -2.196 118.318 120.500 0.023 0.000 2.115 43 R HA -0.181 4.173 4.340 0.023 0.000 0.226 43 R C 1.600 177.917 176.300 0.027 0.000 1.100 43 R CA 2.468 58.583 56.100 0.026 0.000 0.980 43 R CB 0.099 30.417 30.300 0.030 0.000 0.875 43 R HN -0.170 8.101 8.270 0.025 0.014 0.445 44 A N -4.302 118.534 122.820 0.026 0.000 2.119 44 A HA -0.025 4.314 4.320 0.032 0.000 0.216 44 A C -0.940 176.652 177.584 0.013 0.000 1.152 44 A CA 0.173 52.223 52.037 0.023 0.000 0.708 44 A CB 0.893 19.902 19.000 0.015 0.000 0.805 44 A HN -0.410 7.634 8.150 0.026 0.122 0.460 45 G N -2.808 105.999 108.800 0.012 0.000 2.414 45 G HA2 -0.333 3.633 3.960 0.010 0.000 0.256 45 G HA3 -0.333 3.632 3.960 0.008 0.000 0.256 45 G C -1.281 173.621 174.900 0.003 0.000 1.128 45 G CA -0.107 44.998 45.100 0.008 0.000 0.944 45 G HN -0.645 7.491 8.290 0.014 0.163 0.500 46 V N -1.665 118.251 119.914 0.003 0.000 2.612 46 V HA 0.090 4.208 4.120 -0.003 0.000 0.301 46 V C -1.248 174.850 176.094 0.008 0.000 1.046 46 V CA -1.360 60.940 62.300 0.000 0.000 0.946 46 V CB 1.392 33.211 31.823 -0.007 0.000 1.003 46 V HN -0.662 7.531 8.190 0.006 0.000 0.459 47 Q N 3.632 123.439 119.800 0.011 0.000 2.345 47 Q HA 0.290 4.639 4.340 0.015 0.000 0.268 47 Q C -0.848 175.168 176.000 0.027 0.000 1.054 47 Q CA -1.826 53.987 55.803 0.017 0.000 0.835 47 Q CB 2.645 31.392 28.738 0.014 0.000 1.339 47 Q HN 0.292 8.567 8.270 0.010 0.000 0.447 48 T N 2.406 116.978 114.554 0.029 0.000 2.834 48 T HA -0.233 4.147 4.350 0.049 0.000 0.298 48 T C 0.862 175.592 174.700 0.050 0.000 0.966 48 T CA 1.705 63.830 62.100 0.042 0.000 1.141 48 T CB -0.140 68.749 68.868 0.035 0.000 0.905 48 T HN 0.079 8.333 8.240 0.023 0.000 0.535 49 G N 6.765 115.618 108.800 0.089 0.000 2.182 49 G HA2 -0.521 3.634 3.960 0.188 0.000 0.248 49 G HA3 -0.521 3.462 3.960 0.039 0.000 0.248 49 G C -1.552 173.391 174.900 0.073 0.000 1.042 49 G CA 0.119 45.276 45.100 0.095 0.000 0.775 49 G HN 0.613 8.884 8.290 0.109 0.084 0.501 50 D N -1.045 119.414 120.400 0.097 0.000 2.253 50 D HA 0.147 4.813 4.640 0.044 0.000 0.249 50 D C -0.453 175.917 176.300 0.116 0.000 1.049 50 D CA -0.131 53.912 54.000 0.071 0.000 0.929 50 D CB 2.080 42.906 40.800 0.044 0.000 1.176 50 D HN -0.775 7.659 8.370 0.107 0.000 0.437 51 R N 1.225 121.774 120.500 0.082 0.000 2.349 51 R HA 0.142 4.592 4.340 0.183 0.000 0.299 51 R C -0.503 175.837 176.300 0.066 0.000 1.027 51 R CA -0.286 55.876 56.100 0.105 0.000 0.958 51 R CB 1.211 31.558 30.300 0.078 0.000 1.047 51 R HN -0.109 8.192 8.270 0.051 0.000 0.468 52 I N 3.432 124.041 120.570 0.066 0.000 2.315 52 I HA 0.028 4.200 4.170 0.004 0.000 0.291 52 I C -0.528 175.595 176.117 0.010 0.000 1.006 52 I CA -1.804 59.506 61.300 0.017 0.000 1.265 52 I CB -0.960 37.034 38.000 -0.011 0.000 1.387 52 I HN 0.625 8.804 8.210 0.105 0.094 0.475 53 I N 6.461 127.027 120.570 -0.008 0.000 2.429 53 I HA -0.101 4.064 4.170 -0.008 0.000 0.247 53 I C -0.598 175.507 176.117 -0.021 0.000 1.099 53 I CA 2.513 63.803 61.300 -0.018 0.000 1.422 53 I CB 0.913 38.891 38.000 -0.037 0.000 1.112 53 I HN 1.116 9.203 8.210 -0.013 0.114 0.430 54 K N -5.643 114.742 120.400 -0.025 0.000 2.579 54 K HA 0.337 4.642 4.320 -0.026 0.000 0.284 54 K C -2.288 174.295 176.600 -0.028 0.000 0.990 54 K CA -1.113 55.159 56.287 -0.026 0.000 0.880 54 K CB 3.404 35.889 32.500 -0.024 0.000 1.488 54 K HN -0.581 7.654 8.250 -0.026 0.000 0.425 55 V N -4.091 115.808 119.914 -0.025 0.000 2.376 55 V HA 0.458 4.687 4.120 -0.035 -0.130 0.287 55 V C -0.233 175.853 176.094 -0.013 0.000 1.015 55 V CA -1.307 60.977 62.300 -0.027 0.000 0.834 55 V CB 1.007 32.812 31.823 -0.030 0.000 1.001 55 V HN 0.155 8.231 8.190 -0.022 0.101 0.428 56 N N 8.148 126.843 118.700 -0.009 0.000 2.740 56 N HA -0.319 4.426 4.740 0.007 0.000 0.248 56 N C 0.158 175.669 175.510 0.002 0.000 1.062 56 N CA 0.563 53.616 53.050 0.004 0.000 0.704 56 N CB -0.878 37.619 38.487 0.016 0.000 0.968 56 N HN 0.807 9.069 8.380 -0.016 0.108 0.547 57 G N -6.124 102.673 108.800 -0.005 0.000 2.198 57 G HA2 -0.461 3.493 3.960 -0.010 0.000 0.260 57 G HA3 -0.461 3.497 3.960 -0.003 0.000 0.260 57 G C -1.663 173.233 174.900 -0.007 0.000 1.025 57 G CA 0.731 45.828 45.100 -0.006 0.000 0.769 57 G HN 0.488 8.773 8.290 -0.009 0.000 0.507 58 T N -0.001 114.547 114.554 -0.009 0.000 2.890 58 T HA 0.135 4.479 4.350 -0.010 0.000 0.295 58 T C -0.992 173.698 174.700 -0.018 0.000 0.993 58 T CA -1.572 60.522 62.100 -0.010 0.000 0.979 58 T CB 2.472 71.338 68.868 -0.002 0.000 0.967 58 T HN -0.602 7.495 8.240 -0.010 0.136 0.441 59 L N 7.440 128.649 121.223 -0.024 0.000 2.483 59 L HA -0.114 4.208 4.340 -0.030 0.000 0.276 59 L C 0.159 177.002 176.870 -0.044 0.000 1.213 59 L CA 1.056 55.876 54.840 -0.034 0.000 0.843 59 L CB 0.687 42.723 42.059 -0.039 0.000 1.107 59 L HN 0.507 8.724 8.230 -0.022 0.000 0.487 60 V N 5.867 125.753 119.914 -0.048 0.000 2.328 60 V HA 0.165 4.254 4.120 -0.052 0.000 0.278 60 V C -0.663 175.378 176.094 -0.089 0.000 1.021 60 V CA -0.241 62.026 62.300 -0.055 0.000 0.838 60 V CB -0.090 31.710 31.823 -0.038 0.000 0.999 60 V HN 0.525 8.691 8.190 -0.041 0.000 0.447 61 T N 4.288 118.743 114.554 -0.167 0.000 2.919 61 T HA 0.226 4.469 4.350 -0.178 0.000 0.282 61 T C -0.489 174.060 174.700 -0.252 0.000 1.020 61 T CA -1.336 60.587 62.100 -0.296 0.000 0.994 61 T CB 0.984 69.525 68.868 -0.546 0.000 1.180 61 T HN -0.030 8.114 8.240 -0.161 0.000 0.566 62 H N -2.549 116.525 119.070 0.007 0.000 4.403 62 H HA -0.241 4.320 4.556 0.008 0.000 0.255 62 H C -1.358 173.973 175.328 0.005 0.000 0.565 62 H CA 0.459 56.511 56.048 0.007 0.000 0.698 62 H CB -0.520 29.247 29.762 0.009 0.000 1.053 62 H HN 0.070 8.203 8.280 -0.244 0.000 0.299 63 S N 2.556 118.341 115.700 0.140 0.000 2.404 63 S HA 0.203 4.924 4.470 0.052 -0.219 0.309 63 S C -0.064 174.577 174.600 0.069 0.000 1.076 63 S CA -0.044 58.200 58.200 0.073 0.000 1.095 63 S CB 0.690 63.922 63.200 0.053 0.000 0.972 63 S HN 0.212 8.613 8.310 0.152 0.000 0.484 64 N N 5.255 123.994 118.700 0.065 0.000 3.466 64 N HA 0.077 4.860 4.740 0.072 0.000 0.217 64 N C -0.859 174.715 175.510 0.107 0.000 1.265 64 N CA 1.147 54.243 53.050 0.076 0.000 0.887 64 N CB 1.035 39.565 38.487 0.071 0.000 1.626 64 N HN 0.053 8.462 8.380 0.049 0.000 0.700 65 H N 6.871 125.935 119.070 -0.010 0.000 2.387 65 H HA -0.240 4.294 4.556 -0.036 0.000 0.299 65 H C 1.511 176.832 175.328 -0.012 0.000 1.099 65 H CA 2.586 58.620 56.048 -0.024 0.000 1.315 65 H CB 0.171 29.912 29.762 -0.035 0.000 1.380 65 H HN 0.525 8.908 8.280 0.171 0.000 0.513 66 L N -1.355 119.933 121.223 0.108 0.000 2.042 66 L HA -0.392 3.925 4.340 -0.039 0.000 0.210 66 L C 1.872 178.775 176.870 0.056 0.000 1.076 66 L CA 3.764 58.619 54.840 0.026 0.000 0.749 66 L CB -0.378 41.687 42.059 0.009 0.000 0.893 66 L HN 0.235 8.518 8.230 0.107 0.011 0.432 67 E N -1.379 118.865 120.200 0.074 0.000 2.077 67 E HA -0.392 3.991 4.350 0.055 0.000 0.193 67 E C 2.544 179.188 176.600 0.073 0.000 0.989 67 E CA 3.401 59.842 56.400 0.068 0.000 0.800 67 E CB -0.224 29.521 29.700 0.075 0.000 0.746 67 E HN -0.630 7.685 8.360 0.080 0.092 0.452 68 V N 0.615 120.586 119.914 0.096 0.000 2.295 68 V HA -0.451 3.697 4.120 0.046 0.000 0.246 68 V C 1.967 178.122 176.094 0.101 0.000 1.049 68 V CA 4.810 67.160 62.300 0.083 0.000 1.024 68 V CB -0.265 31.595 31.823 0.063 0.000 0.648 68 V HN -0.560 7.624 8.190 0.117 0.077 0.447 69 V N 0.180 120.180 119.914 0.144 0.000 2.295 69 V HA -0.565 3.626 4.120 0.118 0.000 0.246 69 V C 2.118 178.258 176.094 0.077 0.000 1.049 69 V CA 4.845 67.202 62.300 0.095 0.000 1.024 69 V CB -1.141 30.678 31.823 -0.006 0.000 0.648 69 V HN 0.527 8.727 8.190 0.199 0.109 0.447 70 K N -0.275 120.159 120.400 0.058 0.000 2.097 70 K HA -0.292 4.056 4.320 0.047 0.000 0.206 70 K C 2.904 179.542 176.600 0.062 0.000 1.049 70 K CA 3.429 59.746 56.287 0.051 0.000 0.933 70 K CB -0.195 32.328 32.500 0.037 0.000 0.717 70 K HN 0.119 8.288 8.250 0.055 0.114 0.442 71 L N -0.462 120.797 121.223 0.059 0.000 2.056 71 L HA -0.387 3.983 4.340 0.050 0.000 0.207 71 L C 1.994 178.902 176.870 0.063 0.000 1.078 71 L CA 3.195 58.067 54.840 0.052 0.000 0.749 71 L CB 0.117 42.198 42.059 0.037 0.000 0.901 71 L HN 0.054 8.117 8.230 0.060 0.203 0.433 72 I N -2.547 118.063 120.570 0.067 0.000 2.252 72 I HA -0.533 3.644 4.170 0.012 0.000 0.245 72 I C 2.509 178.780 176.117 0.258 0.000 1.102 72 I CA 4.064 65.405 61.300 0.068 0.000 1.385 72 I CB -0.174 37.816 38.000 -0.016 0.000 1.064 72 I HN 0.265 8.406 8.210 0.065 0.108 0.414 73 K N -2.033 118.515 120.400 0.246 0.000 2.439 73 K HA -0.231 4.295 4.320 0.343 0.000 0.197 73 K C 1.335 178.012 176.600 0.128 0.000 1.041 73 K CA 1.715 58.135 56.287 0.222 0.000 0.970 73 K CB -0.078 32.488 32.500 0.111 0.000 0.773 73 K HN 0.249 8.488 8.250 0.170 0.113 0.479 74 S N -1.300 114.467 115.700 0.112 0.000 2.413 74 S HA -0.224 4.281 4.470 0.058 0.000 0.237 74 S C 0.478 175.127 174.600 0.082 0.000 1.044 74 S CA 2.134 60.381 58.200 0.078 0.000 1.024 74 S CB 0.061 63.302 63.200 0.069 0.000 0.829 74 S HN -0.355 7.844 8.310 0.116 0.180 0.475 75 G N -0.950 107.923 108.800 0.121 0.000 2.704 75 G HA2 0.199 4.210 3.960 0.086 0.000 0.293 75 G HA3 0.199 4.237 3.960 0.131 0.000 0.293 75 G C -1.540 173.450 174.900 0.151 0.000 1.421 75 G CA -0.634 44.538 45.100 0.121 0.000 0.870 75 G HN -0.908 7.445 8.290 0.165 0.036 0.492 76 S N -0.515 115.247 115.700 0.103 0.000 2.351 76 S HA -0.236 4.132 4.470 -0.170 0.000 0.220 76 S C -0.207 174.398 174.600 0.008 0.000 1.035 76 S CA 2.462 60.645 58.200 -0.028 0.000 1.031 76 S CB 0.084 63.268 63.200 -0.027 0.000 0.928 76 S HN 0.044 8.423 8.310 0.116 0.000 0.433 77 Y N -0.361 120.024 120.300 0.141 0.000 2.385 77 Y HA 0.415 5.308 4.550 0.187 -0.231 0.341 77 Y C -0.056 175.911 175.900 0.111 0.000 0.965 77 Y CA -0.834 57.348 58.100 0.137 0.000 1.180 77 Y CB 0.307 38.813 38.460 0.077 0.000 1.139 77 Y HN -0.589 7.989 8.280 0.496 0.000 0.502 78 V N 4.515 124.546 119.914 0.194 0.000 2.577 78 V HA 0.199 4.516 4.120 0.108 -0.133 0.303 78 V C -1.206 174.899 176.094 0.019 0.000 1.042 78 V CA -1.240 61.115 62.300 0.092 0.000 0.872 78 V CB 3.918 35.775 31.823 0.056 0.000 0.998 78 V HN 0.156 8.448 8.190 0.169 0.000 0.423 79 A N 7.424 130.258 122.820 0.024 0.000 2.425 79 A HA 0.388 4.711 4.320 0.004 0.000 0.249 79 A C -2.033 175.531 177.584 -0.034 0.000 1.084 79 A CA 0.016 52.053 52.037 0.000 0.000 0.781 79 A CB 0.668 19.674 19.000 0.010 0.000 1.019 79 A HN 0.699 9.235 8.150 0.040 -0.362 0.490 80 L N 4.381 125.577 121.223 -0.045 0.000 2.492 80 L HA 0.375 4.804 4.340 -0.056 -0.123 0.258 80 L C -1.074 175.772 176.870 -0.040 0.000 1.028 80 L CA -0.181 54.624 54.840 -0.059 0.000 0.900 80 L CB 2.810 44.810 42.059 -0.098 0.000 1.191 80 L HN -0.236 7.974 8.230 -0.035 0.000 0.459 81 T N 7.878 122.414 114.554 -0.031 0.000 2.751 81 T HA -0.022 4.314 4.350 -0.024 0.000 0.290 81 T C -0.480 174.205 174.700 -0.025 0.000 0.919 81 T CA 1.379 63.463 62.100 -0.026 0.000 1.136 81 T CB -0.506 68.346 68.868 -0.026 0.000 0.875 81 T HN 0.200 8.421 8.240 -0.031 0.000 0.532 82 V N 2.181 122.083 119.914 -0.021 0.000 3.177 82 V HA 1.013 5.246 4.120 -0.007 -0.118 0.319 82 V C -2.032 174.054 176.094 -0.013 0.000 1.125 82 V CA -3.453 58.841 62.300 -0.011 0.000 1.029 82 V CB 3.390 35.210 31.823 -0.005 0.000 1.119 82 V HN -0.275 7.902 8.190 -0.020 0.000 0.452 83 Q N -0.210 119.589 119.800 -0.002 0.000 2.331 83 Q HA 0.463 4.902 4.340 -0.017 -0.109 0.272 83 Q C -1.668 174.338 176.000 0.009 0.000 1.062 83 Q CA -1.285 54.514 55.803 -0.007 0.000 0.806 83 Q CB 4.502 33.228 28.738 -0.020 0.000 1.312 83 Q HN 0.809 8.978 8.270 0.012 0.108 0.431 84 G N 1.805 110.608 108.800 0.005 0.000 2.503 84 G HA2 0.010 3.977 3.960 0.012 0.000 0.305 84 G HA3 0.010 4.130 3.960 0.008 -0.155 0.305 84 G C -3.003 171.899 174.900 0.004 0.000 1.575 84 G CA 0.677 45.781 45.100 0.008 0.000 0.890 84 G HN -0.160 8.128 8.290 -0.003 0.000 0.612 85 R N 3.050 123.554 120.500 0.005 0.000 2.265 85 R HA 0.415 4.756 4.340 0.002 0.000 0.328 85 R C -1.597 174.704 176.300 0.001 0.000 0.969 85 R CA -2.374 53.728 56.100 0.003 0.000 0.832 85 R CB 0.889 31.192 30.300 0.005 0.000 1.139 85 R HN 0.188 8.462 8.270 0.007 0.000 0.457 86 P HA -0.005 4.416 4.420 0.001 0.000 0.272 86 P C -2.123 175.177 177.300 -0.000 0.000 1.243 86 P CA -0.856 62.245 63.100 0.001 0.000 0.803 86 P CB -0.332 31.368 31.700 0.001 0.000 0.974 87 P HA -0.099 4.319 4.420 -0.003 0.000 0.273 87 P C -0.476 176.824 177.300 -0.001 0.000 1.252 87 P CA -0.110 62.989 63.100 -0.001 0.000 0.809 87 P CB 0.477 32.176 31.700 -0.001 0.000 1.017 88 G N -2.243 106.556 108.800 -0.002 0.000 4.238 88 G HA2 0.145 4.104 3.960 -0.001 0.000 0.292 88 G HA3 0.145 4.104 3.960 -0.002 0.000 0.292 88 G C -1.053 173.847 174.900 -0.001 0.000 1.036 88 G CA 0.090 45.189 45.100 -0.001 0.000 0.812 88 G HN 0.333 8.622 8.290 -0.002 0.000 0.489 89 S N 0.000 115.699 115.700 -0.001 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 89 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 89 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 89 S HN 0.000 8.309 8.310 -0.001 0.000 0.517