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 2jmk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLCAMYNIS MAGSHPTTIC VVMDRFLESF SELYDIIDEN DTDVMMDFIS DATA SEQUENCE RFARTDEIMP EDKTVGFVVV NADKKLMSVS FSDIDENMKK VIKATAEKFK DATA SEQUENCE NKGFKVETDM 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 M HA 0.000 4.487 4.480 0.012 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 T N 4.346 118.911 114.554 0.019 0.000 2.837 2 T HA 0.158 4.522 4.350 0.023 0.000 0.285 2 T C -1.751 172.967 174.700 0.030 0.000 0.984 2 T CA 0.178 62.292 62.100 0.024 0.000 1.049 2 T CB 1.188 70.070 68.868 0.024 0.000 0.947 2 T HN -0.430 7.821 8.240 0.018 0.000 0.472 3 L N 6.384 127.628 121.223 0.035 0.000 2.345 3 L HA 0.355 4.849 4.340 0.042 -0.129 0.274 3 L C -1.208 175.698 176.870 0.060 0.000 0.999 3 L CA -0.745 54.121 54.840 0.043 0.000 0.849 3 L CB 1.736 43.817 42.059 0.036 0.000 1.220 3 L HN 0.459 8.710 8.230 0.035 0.000 0.422 4 C N 3.348 122.689 119.300 0.069 0.000 2.358 4 C HA 0.193 4.711 4.460 0.097 0.000 0.354 4 C C -1.901 173.161 174.990 0.121 0.000 1.183 4 C CA -1.282 57.790 59.018 0.091 0.000 2.150 4 C CB 3.316 31.103 27.740 0.079 0.000 2.361 4 C HN 0.951 9.219 8.230 0.062 0.000 0.535 5 A N 1.035 123.955 122.820 0.166 0.000 2.380 5 A HA 0.772 5.313 4.320 0.194 -0.104 0.315 5 A C -1.575 176.150 177.584 0.234 0.000 1.101 5 A CA -1.969 50.203 52.037 0.224 0.000 0.771 5 A CB 3.462 22.669 19.000 0.345 0.000 1.287 5 A HN 1.019 9.154 8.150 0.168 0.115 0.436 6 M N 0.733 120.484 119.600 0.252 0.000 2.047 6 M HA 0.286 4.886 4.480 0.200 0.000 0.342 6 M C -1.831 174.622 176.300 0.255 0.000 1.058 6 M CA -1.580 53.857 55.300 0.229 0.000 0.991 6 M CB 0.336 33.050 32.600 0.190 0.000 1.474 6 M HN 0.357 8.813 8.290 0.277 0.000 0.419 7 Y N 6.726 127.106 120.300 0.133 0.000 2.434 7 Y HA 0.169 4.797 4.550 0.129 0.000 0.341 7 Y C -2.169 173.774 175.900 0.072 0.000 0.965 7 Y CA -1.607 56.549 58.100 0.094 0.000 1.205 7 Y CB 1.044 39.520 38.460 0.027 0.000 1.121 7 Y HN 0.977 9.345 8.280 0.313 0.100 0.507 8 N N 8.483 127.347 118.700 0.273 0.000 2.419 8 N HA 0.376 5.408 4.740 0.186 -0.181 0.264 8 N C -1.872 173.778 175.510 0.233 0.000 1.031 8 N CA -0.682 52.491 53.050 0.206 0.000 0.951 8 N CB 1.671 40.229 38.487 0.119 0.000 1.101 8 N HN 0.493 8.950 8.380 0.129 0.000 0.488 9 I N 5.807 126.486 120.570 0.181 0.000 2.533 9 I HA 0.465 4.902 4.170 0.124 -0.192 0.290 9 I C -2.525 173.634 176.117 0.070 0.000 1.056 9 I CA -1.558 59.816 61.300 0.122 0.000 1.057 9 I CB 3.887 41.934 38.000 0.079 0.000 1.240 9 I HN 0.632 8.934 8.210 0.153 0.000 0.423 10 S N 9.835 125.563 115.700 0.048 0.000 2.395 10 S HA 0.409 5.058 4.470 0.046 -0.151 0.207 10 S C -0.767 173.840 174.600 0.011 0.000 1.454 10 S CA -1.105 57.117 58.200 0.038 0.000 1.211 10 S CB 0.873 64.101 63.200 0.046 0.000 1.093 10 S HN 0.444 8.780 8.310 0.044 0.000 0.472 11 M N 6.412 126.009 119.600 -0.005 0.000 2.162 11 M HA -0.202 4.261 4.480 -0.028 0.000 0.273 11 M C -1.138 175.146 176.300 -0.026 0.000 1.189 11 M CA 1.349 56.633 55.300 -0.026 0.000 1.132 11 M CB 1.634 34.208 32.600 -0.043 0.000 1.358 11 M HN 0.530 8.820 8.290 -0.001 0.000 0.430 12 A N 0.176 122.976 122.820 -0.034 0.000 2.512 12 A HA -0.234 4.067 4.320 -0.031 0.000 0.278 12 A C 0.098 177.656 177.584 -0.044 0.000 1.128 12 A CA 0.928 52.943 52.037 -0.035 0.000 0.818 12 A CB -1.088 17.891 19.000 -0.036 0.000 1.044 12 A HN 0.414 8.541 8.150 -0.039 0.000 0.526 13 G N 3.748 112.516 108.800 -0.055 0.000 2.350 13 G HA2 -0.295 3.596 3.960 -0.115 0.000 0.298 13 G HA3 -0.295 3.616 3.960 -0.081 0.000 0.298 13 G C -0.532 174.313 174.900 -0.092 0.000 1.037 13 G CA 0.532 45.579 45.100 -0.088 0.000 1.074 13 G HN 0.044 8.305 8.290 -0.048 0.000 0.511 14 S N -0.835 114.826 115.700 -0.065 0.000 2.937 14 S HA 0.160 4.614 4.470 -0.028 0.000 0.252 14 S C -0.843 173.799 174.600 0.069 0.000 1.022 14 S CA -0.426 57.763 58.200 -0.017 0.000 1.079 14 S CB 1.529 64.727 63.200 -0.003 0.000 1.035 14 S HN -0.508 7.770 8.310 -0.052 0.000 0.594 15 H N -0.724 118.346 119.070 0.000 0.000 4.512 15 H HA -0.185 4.374 4.556 0.004 0.000 0.252 15 H C -2.504 172.829 175.328 0.009 0.000 0.544 15 H CA 0.929 56.980 56.048 0.004 0.000 0.682 15 H CB -0.605 29.159 29.762 0.004 0.000 0.983 15 H HN -0.077 8.131 8.280 -0.120 0.000 0.303 16 P HA 0.017 4.490 4.420 0.088 0.000 0.271 16 P C -1.212 176.131 177.300 0.072 0.000 1.216 16 P CA 0.121 63.280 63.100 0.098 0.000 0.771 16 P CB 0.442 32.185 31.700 0.073 0.000 0.864 17 T N 7.118 121.715 114.554 0.072 0.000 2.833 17 T HA 0.303 4.682 4.350 0.049 0.000 0.297 17 T C -1.065 173.680 174.700 0.076 0.000 1.015 17 T CA -0.676 61.462 62.100 0.063 0.000 0.963 17 T CB 2.365 71.270 68.868 0.062 0.000 0.955 17 T HN 0.422 8.609 8.240 0.078 0.100 0.449 18 T N 9.980 124.571 114.554 0.062 0.000 2.739 18 T HA 0.038 4.449 4.350 0.102 0.000 0.298 18 T C -0.821 173.924 174.700 0.076 0.000 0.929 18 T CA 1.189 63.334 62.100 0.076 0.000 1.014 18 T CB -0.062 68.838 68.868 0.052 0.000 0.914 18 T HN 0.560 8.826 8.240 0.044 0.000 0.509 19 I N 7.820 128.454 120.570 0.108 0.000 2.330 19 I HA 0.235 4.429 4.170 0.040 0.000 0.286 19 I C -1.237 174.950 176.117 0.116 0.000 1.025 19 I CA -1.226 60.119 61.300 0.076 0.000 1.197 19 I CB 1.530 39.540 38.000 0.016 0.000 1.358 19 I HN 0.901 9.100 8.210 0.157 0.106 0.467 20 C N 9.644 128.994 119.300 0.084 0.000 2.464 20 C HA 0.373 5.095 4.460 0.133 -0.182 0.370 20 C C -1.245 173.802 174.990 0.095 0.000 1.267 20 C CA -1.023 58.054 59.018 0.099 0.000 1.781 20 C CB -0.014 27.769 27.740 0.071 0.000 2.431 20 C HN 0.739 9.002 8.230 0.056 0.000 0.556 21 V N 8.419 128.416 119.914 0.138 0.000 2.686 21 V HA 0.315 4.488 4.120 0.088 0.000 0.306 21 V C -0.820 175.367 176.094 0.155 0.000 1.065 21 V CA -1.466 60.913 62.300 0.132 0.000 0.894 21 V CB 4.102 36.018 31.823 0.155 0.000 1.004 21 V HN 0.492 8.789 8.190 0.177 0.000 0.424 22 V N 6.249 126.230 119.914 0.112 0.000 2.901 22 V HA -0.299 3.882 4.120 0.102 0.000 0.307 22 V C 1.737 177.922 176.094 0.152 0.000 1.084 22 V CA 1.551 63.916 62.300 0.107 0.000 1.184 22 V CB 0.438 32.302 31.823 0.068 0.000 0.941 22 V HN 0.365 8.603 8.190 0.080 0.000 0.493 23 M N 4.630 124.307 119.600 0.130 0.000 2.195 23 M HA -0.356 4.220 4.480 0.161 0.000 0.260 23 M C 1.369 177.759 176.300 0.149 0.000 1.066 23 M CA 3.904 59.281 55.300 0.128 0.000 1.089 23 M CB -0.462 32.176 32.600 0.063 0.000 1.377 23 M HN 0.500 8.851 8.290 0.100 0.000 0.411 24 D N -2.148 118.319 120.400 0.112 0.000 2.178 24 D HA -0.222 4.477 4.640 0.098 0.000 0.202 24 D C 0.916 177.285 176.300 0.115 0.000 0.974 24 D CA 2.371 56.429 54.000 0.098 0.000 0.841 24 D CB -0.634 40.203 40.800 0.061 0.000 0.953 24 D HN 0.482 8.885 8.370 0.092 0.023 0.478 25 R N -2.404 118.169 120.500 0.122 0.000 2.388 25 R HA 0.176 4.568 4.340 0.086 0.000 0.247 25 R C 0.393 176.798 176.300 0.175 0.000 0.931 25 R CA -0.939 55.226 56.100 0.109 0.000 1.082 25 R CB -0.222 30.107 30.300 0.047 0.000 1.135 25 R HN -0.266 7.939 8.270 0.122 0.138 0.525 26 F N 3.083 123.066 119.950 0.056 0.000 2.060 26 F HA -0.290 4.304 4.527 0.112 0.000 0.295 26 F C 0.580 176.425 175.800 0.076 0.000 1.120 26 F CA 4.250 62.270 58.000 0.033 0.000 1.205 26 F CB 0.058 38.972 39.000 -0.143 0.000 0.986 26 F HN -0.553 7.723 8.300 0.306 0.208 0.470 27 L N -1.232 120.167 121.223 0.293 0.000 2.012 27 L HA -0.403 4.053 4.340 0.195 0.000 0.210 27 L C 1.372 178.353 176.870 0.186 0.000 1.073 27 L CA 3.714 58.684 54.840 0.217 0.000 0.748 27 L CB -0.766 41.423 42.059 0.218 0.000 0.891 27 L HN 0.060 8.511 8.230 0.368 0.000 0.431 28 E N -1.601 118.702 120.200 0.172 0.000 2.031 28 E HA -0.413 4.049 4.350 0.186 0.000 0.193 28 E C 2.132 178.900 176.600 0.280 0.000 0.994 28 E CA 3.035 59.548 56.400 0.189 0.000 0.800 28 E CB -0.757 29.014 29.700 0.118 0.000 0.752 28 E HN 0.231 8.688 8.360 0.162 0.000 0.447 29 S N 0.534 116.392 115.700 0.264 0.000 2.365 29 S HA -0.307 4.501 4.470 0.563 0.000 0.225 29 S C 2.059 176.726 174.600 0.111 0.000 1.039 29 S CA 4.131 62.488 58.200 0.262 0.000 1.033 29 S CB -0.188 63.074 63.200 0.104 0.000 0.887 29 S HN -0.168 8.257 8.310 0.191 0.000 0.447 30 F N 2.423 122.369 119.950 -0.008 0.000 2.134 30 F HA -0.188 4.448 4.527 0.182 0.000 0.299 30 F C 1.404 177.300 175.800 0.160 0.000 1.097 30 F CA 3.160 61.212 58.000 0.086 0.000 1.264 30 F CB 0.388 39.357 39.000 -0.051 0.000 1.001 30 F HN -0.061 8.341 8.300 0.171 0.000 0.479 31 S N -0.225 115.694 115.700 0.366 0.000 2.370 31 S HA -0.450 4.245 4.470 0.375 0.000 0.226 31 S C 1.935 176.663 174.600 0.213 0.000 1.033 31 S CA 3.614 61.999 58.200 0.307 0.000 1.011 31 S CB -0.173 63.176 63.200 0.249 0.000 0.852 31 S HN 0.027 8.469 8.310 0.346 0.075 0.457 32 E N 1.432 121.746 120.200 0.189 0.000 2.152 32 E HA -0.148 4.256 4.350 0.089 0.000 0.192 32 E C 1.807 178.316 176.600 -0.152 0.000 0.983 32 E CA 2.144 58.607 56.400 0.105 0.000 0.818 32 E CB 0.063 29.971 29.700 0.348 0.000 0.758 32 E HN -0.457 8.055 8.360 0.253 0.000 0.467 33 L N 0.712 121.826 121.223 -0.183 0.000 2.017 33 L HA -0.305 3.649 4.340 -0.644 0.000 0.208 33 L C 1.505 178.275 176.870 -0.166 0.000 1.073 33 L CA 3.303 57.931 54.840 -0.353 0.000 0.745 33 L CB -0.803 41.008 42.059 -0.413 0.000 0.894 33 L HN -0.029 8.045 8.230 -0.064 0.118 0.432 34 Y N -1.909 118.299 120.300 -0.153 0.000 2.384 34 Y HA -0.332 3.989 4.550 -0.381 0.000 0.289 34 Y C 0.567 176.288 175.900 -0.298 0.000 1.152 34 Y CA 2.311 60.260 58.100 -0.251 0.000 1.258 34 Y CB -0.395 37.979 38.460 -0.143 0.000 0.979 34 Y HN 0.030 8.366 8.280 0.093 0.000 0.549 35 D N -1.900 118.284 120.400 -0.360 0.000 2.232 35 D HA -0.119 4.177 4.640 -0.574 0.000 0.220 35 D C 2.087 178.161 176.300 -0.378 0.000 0.982 35 D CA 2.613 56.368 54.000 -0.409 0.000 0.892 35 D CB 0.722 41.387 40.800 -0.225 0.000 1.040 35 D HN -0.876 7.210 8.370 -0.191 0.170 0.463 36 I N 1.109 121.448 120.570 -0.386 0.000 2.264 36 I HA -0.469 3.504 4.170 -0.328 0.000 0.248 36 I C 1.330 177.238 176.117 -0.349 0.000 1.111 36 I CA 3.181 64.234 61.300 -0.412 0.000 1.382 36 I CB 0.156 37.755 38.000 -0.669 0.000 1.060 36 I HN -0.122 7.847 8.210 -0.402 0.000 0.418 37 I N -3.013 117.358 120.570 -0.331 0.000 2.530 37 I HA -0.351 3.707 4.170 -0.188 0.000 0.257 37 I C -0.090 175.898 176.117 -0.216 0.000 1.179 37 I CA 2.212 63.385 61.300 -0.211 0.000 1.440 37 I CB 0.064 38.033 38.000 -0.051 0.000 1.087 37 I HN 0.096 7.973 8.210 -0.360 0.118 0.440 38 D N -0.337 119.881 120.400 -0.304 0.000 2.460 38 D HA 0.134 4.640 4.640 -0.224 0.000 0.229 38 D C -0.882 175.290 176.300 -0.214 0.000 1.170 38 D CA 0.306 54.139 54.000 -0.279 0.000 0.827 38 D CB 0.139 40.701 40.800 -0.397 0.000 0.973 38 D HN -0.427 7.555 8.370 -0.367 0.167 0.496 39 E N -1.109 118.977 120.200 -0.189 0.000 2.404 39 E HA 0.245 4.513 4.350 -0.137 0.000 0.264 39 E C -1.498 175.030 176.600 -0.120 0.000 0.946 39 E CA -1.896 54.413 56.400 -0.152 0.000 0.806 39 E CB 2.998 32.600 29.700 -0.163 0.000 1.334 39 E HN -0.492 7.644 8.360 -0.199 0.105 0.429 40 N N -0.972 117.670 118.700 -0.097 0.000 2.480 40 N HA 0.058 4.752 4.740 -0.078 0.000 0.281 40 N C -1.413 174.056 175.510 -0.069 0.000 1.381 40 N CA -0.632 52.372 53.050 -0.077 0.000 0.903 40 N CB -0.049 38.401 38.487 -0.062 0.000 1.274 40 N HN 0.157 8.480 8.380 -0.095 0.000 0.505 41 D N 0.580 120.931 120.400 -0.082 0.000 2.454 41 D HA 0.309 4.917 4.640 -0.053 0.000 0.225 41 D C 0.008 176.268 176.300 -0.066 0.000 1.081 41 D CA -0.384 53.576 54.000 -0.068 0.000 0.864 41 D CB -0.046 40.712 40.800 -0.071 0.000 1.040 41 D HN -0.182 8.063 8.370 -0.102 0.063 0.517 42 T N 2.858 117.384 114.554 -0.047 0.000 3.067 42 T HA -0.080 4.242 4.350 -0.047 0.000 0.257 42 T C 0.159 174.846 174.700 -0.022 0.000 1.105 42 T CA 2.265 64.343 62.100 -0.037 0.000 1.104 42 T CB 0.579 69.430 68.868 -0.028 0.000 0.925 42 T HN 0.292 8.507 8.240 -0.041 0.000 0.498 43 D N 1.527 121.915 120.400 -0.019 0.000 2.149 43 D HA -0.115 4.525 4.640 -0.001 0.000 0.206 43 D C 2.084 178.384 176.300 0.001 0.000 0.967 43 D CA 2.226 56.222 54.000 -0.007 0.000 0.848 43 D CB -0.812 39.984 40.800 -0.007 0.000 0.998 43 D HN -0.214 8.098 8.370 -0.026 0.043 0.474 44 V N 1.268 121.177 119.914 -0.009 0.000 2.867 44 V HA -0.329 3.804 4.120 0.023 0.000 0.260 44 V C 1.083 177.193 176.094 0.028 0.000 1.099 44 V CA 2.119 64.422 62.300 0.005 0.000 1.122 44 V CB -0.494 31.317 31.823 -0.021 0.000 0.708 44 V HN -0.103 8.073 8.190 -0.023 0.000 0.490 45 M N -1.192 118.409 119.600 0.002 0.000 2.073 45 M HA -0.513 3.969 4.480 0.003 0.000 0.258 45 M C 1.713 178.073 176.300 0.100 0.000 1.070 45 M CA 4.346 59.663 55.300 0.029 0.000 1.103 45 M CB -0.554 32.044 32.600 -0.004 0.000 1.321 45 M HN -0.481 7.746 8.290 -0.019 0.052 0.405 46 M N -0.370 119.266 119.600 0.061 0.000 2.073 46 M HA -0.446 4.065 4.480 0.052 0.000 0.258 46 M C 0.991 177.333 176.300 0.070 0.000 1.070 46 M CA 3.269 58.603 55.300 0.055 0.000 1.103 46 M CB -1.002 31.619 32.600 0.035 0.000 1.321 46 M HN -0.591 7.722 8.290 0.038 0.000 0.405 47 D N -1.112 119.336 120.400 0.079 0.000 2.182 47 D HA -0.364 4.315 4.640 0.065 0.000 0.201 47 D C 2.193 178.580 176.300 0.145 0.000 0.986 47 D CA 3.362 57.417 54.000 0.091 0.000 0.847 47 D CB -0.158 40.693 40.800 0.085 0.000 0.942 47 D HN -0.485 7.925 8.370 0.067 0.000 0.467 48 F N 1.578 121.527 119.950 -0.001 0.000 2.128 48 F HA -0.212 4.374 4.527 0.097 0.000 0.295 48 F C 1.543 177.326 175.800 -0.028 0.000 1.100 48 F CA 3.373 61.345 58.000 -0.048 0.000 1.260 48 F CB 0.442 39.297 39.000 -0.243 0.000 1.009 48 F HN -0.436 7.870 8.300 0.233 0.134 0.476 49 I N -0.797 119.730 120.570 -0.071 0.000 2.394 49 I HA -0.608 3.354 4.170 -0.346 0.000 0.251 49 I C 2.401 178.468 176.117 -0.085 0.000 1.136 49 I CA 4.153 65.366 61.300 -0.144 0.000 1.425 49 I CB -0.293 37.708 38.000 0.001 0.000 1.079 49 I HN 0.637 8.930 8.210 0.139 0.000 0.425 50 S N 0.995 116.683 115.700 -0.020 0.000 2.348 50 S HA -0.089 4.508 4.470 -0.009 -0.133 0.219 50 S C 1.695 176.294 174.600 -0.002 0.000 1.033 50 S CA 3.058 61.256 58.200 -0.003 0.000 0.974 50 S CB 0.088 63.296 63.200 0.013 0.000 0.868 50 S HN 0.305 8.599 8.310 0.009 0.021 0.459 51 R N 0.716 121.235 120.500 0.031 0.000 2.105 51 R HA -0.236 4.091 4.340 -0.021 0.000 0.239 51 R C 2.066 178.329 176.300 -0.063 0.000 1.135 51 R CA 2.360 58.469 56.100 0.015 0.000 0.967 51 R CB -0.299 30.055 30.300 0.091 0.000 0.861 51 R HN -0.328 7.861 8.270 0.055 0.115 0.442 52 F N -3.507 116.254 119.950 -0.316 0.000 2.123 52 F HA -0.135 4.241 4.527 -0.252 0.000 0.289 52 F C 0.247 175.911 175.800 -0.226 0.000 1.099 52 F CA 2.320 60.112 58.000 -0.347 0.000 1.234 52 F CB 0.624 39.217 39.000 -0.679 0.000 1.034 52 F HN -0.405 7.982 8.300 0.162 0.010 0.479 53 A N -1.789 121.023 122.820 -0.014 0.000 2.276 53 A HA 0.319 4.758 4.320 -0.001 -0.119 0.300 53 A C -0.932 176.643 177.584 -0.015 0.000 1.235 53 A CA -1.184 50.843 52.037 -0.015 0.000 0.867 53 A CB 0.898 19.886 19.000 -0.020 0.000 1.137 53 A HN -0.257 7.752 8.150 -0.055 0.107 0.527 54 R N 5.658 126.152 120.500 -0.010 0.000 2.064 54 R HA -0.116 4.217 4.340 -0.013 0.000 0.221 54 R C -0.042 176.258 176.300 -0.001 0.000 1.136 54 R CA 1.250 57.344 56.100 -0.009 0.000 0.980 54 R CB 0.889 31.182 30.300 -0.011 0.000 0.876 54 R HN 0.434 8.701 8.270 -0.005 0.000 0.437 55 T N -4.238 110.320 114.554 0.006 0.000 3.946 55 T HA -0.225 4.133 4.350 0.014 0.000 0.356 55 T C -0.314 174.390 174.700 0.006 0.000 0.758 55 T CA 0.895 63.001 62.100 0.009 0.000 1.911 55 T CB -0.854 68.020 68.868 0.011 0.000 1.835 55 T HN -0.238 8.007 8.240 0.008 0.000 0.807 56 D N -0.619 119.783 120.400 0.004 0.000 2.394 56 D HA -0.033 4.609 4.640 0.002 0.000 0.226 56 D C 0.494 176.796 176.300 0.004 0.000 0.990 56 D CA 0.923 54.924 54.000 0.002 0.000 0.902 56 D CB 0.615 41.414 40.800 -0.001 0.000 1.038 56 D HN -0.043 8.321 8.370 0.004 0.008 0.499 57 E N 0.508 120.711 120.200 0.005 0.000 2.317 57 E HA 0.133 4.487 4.350 0.006 0.000 0.270 57 E C -1.401 175.205 176.600 0.009 0.000 0.899 57 E CA -0.156 56.248 56.400 0.006 0.000 0.814 57 E CB 0.767 30.470 29.700 0.004 0.000 1.296 57 E HN -0.334 8.029 8.360 0.006 0.000 0.404 58 I N -0.697 119.880 120.570 0.011 0.000 2.693 58 I HA 0.386 4.566 4.170 0.016 0.000 0.303 58 I C -0.696 175.429 176.117 0.013 0.000 1.025 58 I CA -0.973 60.336 61.300 0.014 0.000 1.086 58 I CB 1.544 39.554 38.000 0.017 0.000 1.268 58 I HN 0.078 8.294 8.210 0.009 0.000 0.440 59 M N 2.142 121.751 119.600 0.015 0.000 2.658 59 M HA 0.379 4.866 4.480 0.011 0.000 0.295 59 M C -1.341 174.968 176.300 0.015 0.000 1.248 59 M CA -2.209 53.098 55.300 0.013 0.000 0.843 59 M CB 1.953 34.560 32.600 0.012 0.000 1.749 59 M HN 0.048 8.349 8.290 0.018 0.000 0.464 60 P HA -0.063 4.365 4.420 0.014 0.000 0.216 60 P C 0.008 177.317 177.300 0.015 0.000 1.153 60 P CA 1.433 64.541 63.100 0.013 0.000 0.844 60 P CB 0.414 32.120 31.700 0.010 0.000 0.787 61 E N -2.433 117.775 120.200 0.014 0.000 2.171 61 E HA -0.259 4.099 4.350 0.013 0.000 0.197 61 E C -0.503 176.108 176.600 0.018 0.000 0.997 61 E CA 1.116 57.524 56.400 0.014 0.000 0.810 61 E CB -0.674 29.034 29.700 0.012 0.000 0.738 61 E HN 0.355 8.722 8.360 0.012 0.000 0.467 62 D N -0.495 119.918 120.400 0.021 0.000 2.451 62 D HA -0.204 4.622 4.640 0.027 -0.169 0.254 62 D C -0.633 175.686 176.300 0.032 0.000 1.204 62 D CA 1.555 55.571 54.000 0.028 0.000 0.896 62 D CB -0.125 40.693 40.800 0.030 0.000 1.136 62 D HN -0.665 7.690 8.370 0.019 0.026 0.499 63 K N 4.913 125.333 120.400 0.034 0.000 2.148 63 K HA 0.176 4.517 4.320 0.036 0.000 0.239 63 K C -0.651 175.981 176.600 0.053 0.000 1.018 63 K CA -1.007 55.303 56.287 0.038 0.000 0.923 63 K CB 2.368 34.886 32.500 0.031 0.000 1.117 63 K HN 0.638 8.907 8.250 0.032 0.000 0.477 64 T N 3.310 117.902 114.554 0.062 0.000 2.781 64 T HA 0.390 5.014 4.350 0.096 -0.216 0.305 64 T C -0.214 174.537 174.700 0.084 0.000 1.001 64 T CA 0.013 62.167 62.100 0.090 0.000 0.950 64 T CB 0.454 69.390 68.868 0.114 0.000 0.955 64 T HN 0.232 8.505 8.240 0.055 0.000 0.471 65 V N 6.348 126.308 119.914 0.075 0.000 2.809 65 V HA -0.113 4.023 4.120 0.026 0.000 0.256 65 V C -1.499 174.615 176.094 0.033 0.000 1.080 65 V CA 0.714 63.039 62.300 0.041 0.000 1.102 65 V CB 0.596 32.435 31.823 0.027 0.000 0.705 65 V HN 0.791 8.916 8.190 0.086 0.117 0.475 66 G N -5.445 103.407 108.800 0.087 0.000 2.321 66 G HA2 0.168 4.155 3.960 0.045 0.000 0.298 66 G HA3 0.168 4.180 3.960 -0.007 -0.057 0.298 66 G C -3.231 171.779 174.900 0.183 0.000 1.385 66 G CA 0.089 45.223 45.100 0.056 0.000 0.856 66 G HN -0.948 7.388 8.290 0.131 0.033 0.584 67 F N -4.594 115.425 119.950 0.115 0.000 2.588 67 F HA 1.011 5.785 4.527 0.111 -0.180 0.314 67 F C -2.378 173.461 175.800 0.064 0.000 1.069 67 F CA -2.983 55.072 58.000 0.092 0.000 0.931 67 F CB 3.674 42.707 39.000 0.055 0.000 1.260 67 F HN 0.661 8.560 8.300 -0.668 0.000 0.465 68 V N 0.909 120.881 119.914 0.095 0.000 2.482 68 V HA 0.532 4.794 4.120 -0.046 -0.170 0.295 68 V C -1.082 174.960 176.094 -0.087 0.000 1.026 68 V CA -1.449 60.770 62.300 -0.134 0.000 0.856 68 V CB 2.918 34.372 31.823 -0.615 0.000 1.001 68 V HN 0.661 8.925 8.190 0.123 0.000 0.424 69 V N 8.849 128.785 119.914 0.036 0.000 2.406 69 V HA 0.029 4.188 4.120 0.065 0.000 0.272 69 V C -1.742 174.340 176.094 -0.020 0.000 1.043 69 V CA -0.360 61.968 62.300 0.047 0.000 0.915 69 V CB 0.153 32.031 31.823 0.092 0.000 0.988 69 V HN 0.559 8.790 8.190 0.069 0.000 0.466 70 V N 8.407 128.323 119.914 0.005 0.000 2.482 70 V HA 0.521 4.781 4.120 -0.084 -0.190 0.295 70 V C -1.714 174.387 176.094 0.012 0.000 1.026 70 V CA -2.180 60.108 62.300 -0.021 0.000 0.856 70 V CB 2.321 34.154 31.823 0.017 0.000 1.001 70 V HN 0.543 8.763 8.190 0.049 0.000 0.424 71 N N 6.466 125.161 118.700 -0.008 0.000 2.461 71 N HA 0.443 5.320 4.740 0.014 -0.129 0.284 71 N C -0.823 174.684 175.510 -0.005 0.000 1.049 71 N CA -0.619 52.432 53.050 0.002 0.000 0.889 71 N CB 3.015 41.503 38.487 0.001 0.000 1.365 71 N HN 0.515 8.877 8.380 -0.031 0.000 0.499 72 A N 5.898 128.719 122.820 0.001 0.000 1.930 72 A HA -0.084 4.242 4.320 0.010 0.000 0.215 72 A C 0.578 178.153 177.584 -0.016 0.000 1.176 72 A CA 2.097 54.133 52.037 -0.002 0.000 0.632 72 A CB 0.083 19.079 19.000 -0.007 0.000 0.819 72 A HN 0.779 8.821 8.150 0.003 0.109 0.445 73 D N -1.180 119.209 120.400 -0.017 0.000 2.106 73 D HA -0.295 4.333 4.640 -0.021 0.000 0.191 73 D C 1.590 177.878 176.300 -0.019 0.000 0.997 73 D CA 2.475 56.463 54.000 -0.020 0.000 0.834 73 D CB 0.064 40.851 40.800 -0.021 0.000 0.956 73 D HN -0.246 8.116 8.370 -0.014 0.000 0.448 74 K N -4.196 116.191 120.400 -0.022 0.000 2.379 74 K HA 0.017 4.326 4.320 -0.018 0.000 0.194 74 K C -1.210 175.344 176.600 -0.076 0.000 1.031 74 K CA 0.091 56.360 56.287 -0.030 0.000 1.037 74 K CB 0.505 32.995 32.500 -0.017 0.000 0.824 74 K HN 0.009 8.248 8.250 -0.018 0.000 0.516 75 K N -3.433 116.923 120.400 -0.073 0.000 3.372 75 K HA -0.466 3.892 4.320 -0.053 -0.071 0.272 75 K C -1.902 174.597 176.600 -0.168 0.000 1.037 75 K CA 0.370 56.589 56.287 -0.112 0.000 0.777 75 K CB -3.168 29.229 32.500 -0.171 0.000 1.347 75 K HN -0.453 7.606 8.250 -0.043 0.165 0.460 76 L N -3.754 117.409 121.223 -0.099 0.000 2.346 76 L HA 0.397 4.656 4.340 -0.135 0.000 0.276 76 L C -1.132 175.687 176.870 -0.084 0.000 1.006 76 L CA -1.493 53.291 54.840 -0.093 0.000 0.817 76 L CB 2.702 44.731 42.059 -0.050 0.000 1.272 76 L HN 0.137 8.224 8.230 -0.063 0.105 0.421 77 M N 3.863 123.410 119.600 -0.088 0.000 2.204 77 M HA 0.692 5.242 4.480 -0.167 -0.170 0.293 77 M C -2.072 174.194 176.300 -0.057 0.000 0.994 77 M CA -1.821 53.400 55.300 -0.133 0.000 0.925 77 M CB 3.345 35.809 32.600 -0.227 0.000 1.577 77 M HN 0.592 8.839 8.290 -0.071 0.000 0.439 78 S N 6.430 122.107 115.700 -0.038 0.000 2.575 78 S HA 0.766 5.456 4.470 0.004 -0.217 0.278 78 S C -1.817 172.783 174.600 -0.000 0.000 1.139 78 S CA -0.720 57.482 58.200 0.004 0.000 0.954 78 S CB 2.855 66.083 63.200 0.047 0.000 1.054 78 S HN 0.803 9.076 8.310 -0.061 0.000 0.483 79 V N 1.178 121.090 119.914 -0.002 0.000 2.483 79 V HA 0.572 4.704 4.120 0.020 0.000 0.297 79 V C -2.271 173.802 176.094 -0.036 0.000 1.027 79 V CA -2.283 60.037 62.300 0.033 0.000 0.855 79 V CB 1.910 33.795 31.823 0.103 0.000 0.995 79 V HN 0.990 9.067 8.190 -0.006 0.109 0.424 80 S N 7.235 122.824 115.700 -0.185 0.000 2.652 80 S HA 0.426 4.730 4.470 -0.276 0.000 0.252 80 S C -2.234 172.182 174.600 -0.308 0.000 1.219 80 S CA -1.243 56.718 58.200 -0.398 0.000 1.151 80 S CB 0.556 63.258 63.200 -0.829 0.000 1.080 80 S HN 0.446 8.632 8.310 -0.206 0.000 0.481 81 F N 2.425 122.116 119.950 -0.432 0.000 2.631 81 F HA 0.875 5.307 4.527 -0.370 -0.127 0.308 81 F C -2.036 173.557 175.800 -0.344 0.000 1.097 81 F CA -2.457 55.276 58.000 -0.445 0.000 0.952 81 F CB 3.308 41.846 39.000 -0.770 0.000 1.307 81 F HN -0.291 7.760 8.300 -0.417 0.000 0.450 82 S N 0.896 116.423 115.700 -0.287 0.000 2.874 82 S HA 0.222 4.419 4.470 -0.456 0.000 0.318 82 S C -0.741 173.762 174.600 -0.162 0.000 1.109 82 S CA -1.183 56.840 58.200 -0.295 0.000 0.878 82 S CB 2.133 65.221 63.200 -0.187 0.000 1.307 82 S HN 0.156 8.390 8.310 -0.126 0.000 0.592 83 D N -1.800 118.523 120.400 -0.127 0.000 2.718 83 D HA -0.291 4.312 4.640 -0.061 0.000 0.242 83 D C -1.843 174.431 176.300 -0.044 0.000 1.123 83 D CA 1.256 55.217 54.000 -0.065 0.000 0.690 83 D CB -2.324 38.457 40.800 -0.032 0.000 1.059 83 D HN 0.300 8.584 8.370 -0.143 0.000 0.429 84 I N -7.826 112.698 120.570 -0.076 0.000 2.865 84 I HA 0.241 4.420 4.170 0.015 0.000 0.302 84 I C -1.072 175.021 176.117 -0.041 0.000 1.140 84 I CA -2.228 59.055 61.300 -0.027 0.000 1.021 84 I CB 2.655 40.662 38.000 0.012 0.000 1.233 84 I HN -0.682 7.454 8.210 -0.124 0.000 0.427 85 D N 2.442 122.840 120.400 -0.004 0.000 2.390 85 D HA -0.090 4.540 4.640 -0.017 0.000 0.236 85 D C 1.052 177.335 176.300 -0.028 0.000 1.189 85 D CA 1.041 55.035 54.000 -0.009 0.000 0.887 85 D CB 1.386 42.193 40.800 0.012 0.000 1.198 85 D HN 0.326 8.711 8.370 0.025 0.000 0.444 86 E N 0.605 120.786 120.200 -0.030 0.000 2.107 86 E HA -0.330 3.983 4.350 -0.060 0.000 0.191 86 E C 1.230 177.816 176.600 -0.025 0.000 0.982 86 E CA 2.602 58.979 56.400 -0.039 0.000 0.809 86 E CB -0.009 29.670 29.700 -0.035 0.000 0.756 86 E HN 0.381 8.727 8.360 -0.023 0.000 0.459 87 N N 0.203 118.898 118.700 -0.008 0.000 2.331 87 N HA -0.217 4.522 4.740 -0.002 0.000 0.180 87 N C 1.858 177.377 175.510 0.015 0.000 1.019 87 N CA 1.827 54.879 53.050 0.003 0.000 0.881 87 N CB -0.265 38.227 38.487 0.009 0.000 0.972 87 N HN 0.059 8.435 8.380 -0.006 0.000 0.435 88 M N -1.475 118.139 119.600 0.023 0.000 2.213 88 M HA -0.380 4.136 4.480 0.060 0.000 0.263 88 M C 0.999 177.330 176.300 0.052 0.000 1.062 88 M CA 3.126 58.458 55.300 0.053 0.000 1.105 88 M CB -0.284 32.363 32.600 0.078 0.000 1.385 88 M HN 0.039 8.217 8.290 0.015 0.121 0.417 89 K N -1.720 118.685 120.400 0.008 0.000 2.103 89 K HA -0.397 3.919 4.320 -0.006 0.000 0.207 89 K C 2.100 178.699 176.600 -0.002 0.000 1.048 89 K CA 3.377 59.653 56.287 -0.018 0.000 0.930 89 K CB -0.627 31.829 32.500 -0.074 0.000 0.716 89 K HN -0.579 7.540 8.250 -0.011 0.125 0.444 90 K N -0.577 119.826 120.400 0.004 0.000 2.009 90 K HA -0.273 4.047 4.320 0.000 0.000 0.210 90 K C 2.267 178.880 176.600 0.021 0.000 1.049 90 K CA 2.905 59.197 56.287 0.008 0.000 0.929 90 K CB -0.415 32.091 32.500 0.010 0.000 0.714 90 K HN -0.687 7.448 8.250 0.003 0.117 0.440 91 V N -0.596 119.339 119.914 0.036 0.000 2.237 91 V HA -0.414 3.733 4.120 0.044 0.000 0.245 91 V C 2.212 178.334 176.094 0.046 0.000 1.046 91 V CA 3.794 66.123 62.300 0.050 0.000 1.007 91 V CB -0.600 31.264 31.823 0.069 0.000 0.638 91 V HN -0.819 7.394 8.190 0.038 0.000 0.445 92 I N -0.634 119.967 120.570 0.051 0.000 2.118 92 I HA -0.654 3.487 4.170 -0.048 0.000 0.241 92 I C 1.687 177.762 176.117 -0.069 0.000 1.070 92 I CA 4.904 66.200 61.300 -0.007 0.000 1.327 92 I CB -0.649 37.431 38.000 0.132 0.000 1.034 92 I HN 0.037 8.291 8.210 0.073 0.000 0.405 93 K N -0.250 120.139 120.400 -0.018 0.000 2.032 93 K HA -0.545 3.756 4.320 -0.031 0.000 0.209 93 K C 1.987 178.591 176.600 0.008 0.000 1.048 93 K CA 3.613 59.890 56.287 -0.016 0.000 0.927 93 K CB -0.131 32.362 32.500 -0.013 0.000 0.712 93 K HN 0.089 8.228 8.250 0.004 0.113 0.441 94 A N -1.556 121.271 122.820 0.012 0.000 1.873 94 A HA -0.344 3.983 4.320 0.013 0.000 0.218 94 A C 2.138 179.722 177.584 0.000 0.000 1.193 94 A CA 3.353 55.397 52.037 0.011 0.000 0.629 94 A CB -0.817 18.190 19.000 0.013 0.000 0.826 94 A HN -0.029 8.128 8.150 0.011 0.000 0.447 95 T N 0.575 115.144 114.554 0.026 0.000 2.652 95 T HA -0.466 3.748 4.350 -0.227 0.000 0.267 95 T C 1.993 176.855 174.700 0.271 0.000 1.039 95 T CA 4.593 66.719 62.100 0.043 0.000 1.153 95 T CB -0.276 68.764 68.868 0.287 0.000 0.863 95 T HN -0.209 8.054 8.240 0.037 0.000 0.428 96 A N -0.265 122.776 122.820 0.368 0.000 2.019 96 A HA -0.270 4.539 4.320 0.816 0.000 0.219 96 A C 1.248 179.019 177.584 0.313 0.000 1.164 96 A CA 2.616 54.923 52.037 0.449 0.000 0.644 96 A CB -0.753 18.315 19.000 0.114 0.000 0.805 96 A HN -0.109 8.119 8.150 0.130 0.000 0.449 97 E N -2.109 118.190 120.200 0.165 0.000 2.112 97 E HA -0.307 4.121 4.350 0.131 0.000 0.190 97 E C 2.392 179.061 176.600 0.115 0.000 0.979 97 E CA 2.276 58.748 56.400 0.119 0.000 0.814 97 E CB 0.094 29.831 29.700 0.062 0.000 0.762 97 E HN -0.116 8.178 8.360 0.114 0.134 0.460 98 K N -0.203 120.207 120.400 0.016 0.000 2.218 98 K HA -0.285 4.029 4.320 -0.010 0.000 0.205 98 K C 2.290 178.906 176.600 0.026 0.000 1.046 98 K CA 3.380 59.617 56.287 -0.083 0.000 0.933 98 K CB -0.268 31.953 32.500 -0.464 0.000 0.728 98 K HN -0.148 8.002 8.250 -0.022 0.086 0.454 99 F N -2.066 117.888 119.950 0.007 0.000 2.307 99 F HA -0.296 4.344 4.527 0.190 0.000 0.301 99 F C 1.805 177.648 175.800 0.072 0.000 1.076 99 F CA 3.094 61.152 58.000 0.096 0.000 1.383 99 F CB -0.442 38.607 39.000 0.082 0.000 1.055 99 F HN -0.596 7.902 8.300 0.385 0.033 0.526 100 K N 0.630 121.165 120.400 0.226 0.000 2.160 100 K HA -0.414 4.138 4.320 0.174 -0.128 0.206 100 K C 2.857 179.545 176.600 0.146 0.000 1.047 100 K CA 3.029 59.420 56.287 0.173 0.000 0.930 100 K CB -0.421 32.169 32.500 0.151 0.000 0.720 100 K HN 0.238 8.449 8.250 0.221 0.172 0.450 101 N N -1.225 117.545 118.700 0.117 0.000 2.137 101 N HA -0.250 4.544 4.740 0.088 0.000 0.190 101 N C 0.841 176.398 175.510 0.079 0.000 1.017 101 N CA 2.736 55.839 53.050 0.088 0.000 0.859 101 N CB 0.083 38.610 38.487 0.067 0.000 1.002 101 N HN -0.259 8.055 8.380 0.116 0.136 0.428 102 K N -3.191 117.255 120.400 0.076 0.000 2.676 102 K HA 0.194 4.545 4.320 0.051 0.000 0.205 102 K C -1.714 174.909 176.600 0.038 0.000 1.084 102 K CA -1.686 54.632 56.287 0.052 0.000 1.057 102 K CB -0.387 32.124 32.500 0.018 0.000 0.791 102 K HN -0.195 7.985 8.250 0.096 0.127 0.484 103 G N -0.853 107.966 108.800 0.031 0.000 3.532 103 G HA2 0.099 3.850 3.960 -0.349 0.000 0.272 103 G HA3 0.099 4.022 3.960 -0.062 0.000 0.272 103 G C 0.613 175.432 174.900 -0.135 0.000 3.843 103 G CA 0.419 45.436 45.100 -0.139 0.000 0.482 103 G HN -0.675 7.473 8.290 0.088 0.194 0.274 104 F N 1.225 121.225 119.950 0.083 0.000 2.192 104 F HA -0.338 4.234 4.527 0.076 0.000 0.301 104 F C -0.258 175.583 175.800 0.067 0.000 1.079 104 F CA -0.023 58.019 58.000 0.070 0.000 1.303 104 F CB -0.350 38.680 39.000 0.050 0.000 1.024 104 F HN -0.154 7.990 8.300 -0.261 0.000 0.494 105 K N 2.674 122.916 120.400 -0.264 0.000 2.163 105 K HA -0.104 4.307 4.320 0.150 0.000 0.267 105 K C -1.878 174.720 176.600 -0.004 0.000 1.098 105 K CA -0.027 56.225 56.287 -0.058 0.000 1.062 105 K CB -1.493 30.885 32.500 -0.203 0.000 1.033 105 K HN -0.119 7.499 8.250 -1.003 0.030 0.396 106 V N 5.372 125.326 119.914 0.067 0.000 2.577 106 V HA 0.624 4.966 4.120 0.023 -0.208 0.303 106 V C -1.006 175.118 176.094 0.050 0.000 1.042 106 V CA -1.810 60.522 62.300 0.054 0.000 0.872 106 V CB 2.630 34.506 31.823 0.088 0.000 0.998 106 V HN -0.207 8.052 8.190 0.114 0.000 0.423 107 E N 8.126 128.343 120.200 0.029 0.000 2.292 107 E HA 0.436 4.800 4.350 0.024 0.000 0.272 107 E C -2.034 174.567 176.600 0.001 0.000 0.881 107 E CA -1.924 54.489 56.400 0.020 0.000 0.754 107 E CB 3.908 33.623 29.700 0.026 0.000 1.201 107 E HN 0.680 9.050 8.360 0.017 0.000 0.425 108 T N 1.560 116.105 114.554 -0.016 0.000 2.893 108 T HA 0.657 5.194 4.350 -0.039 -0.209 0.293 108 T C -1.202 173.450 174.700 -0.080 0.000 1.027 108 T CA -1.923 60.151 62.100 -0.044 0.000 0.988 108 T CB 2.785 71.627 68.868 -0.043 0.000 1.043 108 T HN 0.164 8.397 8.240 -0.011 0.000 0.461 109 D N 4.240 124.559 120.400 -0.135 0.000 2.325 109 D HA 0.132 4.701 4.640 -0.119 0.000 0.251 109 D C -0.165 176.019 176.300 -0.193 0.000 1.196 109 D CA -0.617 53.283 54.000 -0.166 0.000 0.866 109 D CB 1.037 41.701 40.800 -0.225 0.000 1.101 109 D HN 0.055 8.340 8.370 -0.142 0.000 0.476 110 M N 0.000 119.517 119.600 -0.138 0.000 2.572 110 M HA 0.000 4.395 4.480 -0.142 0.000 0.227 110 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 110 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 110 M HN 0.000 8.226 8.290 -0.106 0.000 0.411