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 1jm7_2_A DATA FIRST_RESID 1 DATA SEQUENCE MDLSALRVEE VQNVINAMQK ILECPICLEL IKEPVSTKCD HIFCKFCMLK DATA SEQUENCE LLNQKKGPSQ CPLCKNDITK RSLQESTRFS QLVEELLKII CAFQLDTGLE DATA SEQUENCE YAN 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 4.460 4.480 -0.033 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 D N 1.467 121.833 120.400 -0.055 0.000 2.602 2 D HA 0.297 4.879 4.640 -0.097 0.000 0.236 2 D C -0.382 175.882 176.300 -0.059 0.000 1.209 2 D CA -0.333 53.627 54.000 -0.067 0.000 0.831 2 D CB 2.281 43.054 40.800 -0.046 0.000 1.478 2 D HN -0.057 8.286 8.370 -0.044 0.000 0.438 3 L N -2.424 118.759 121.223 -0.066 0.000 3.064 3 L HA 0.440 4.755 4.340 -0.043 0.000 0.233 3 L C -0.138 176.714 176.870 -0.029 0.000 1.333 3 L CA -0.334 54.477 54.840 -0.049 0.000 1.140 3 L CB -1.284 40.740 42.059 -0.058 0.000 1.519 3 L HN 0.117 8.298 8.230 -0.082 0.000 0.493 4 S N -1.332 114.354 115.700 -0.023 0.000 2.857 4 S HA -0.436 4.027 4.470 -0.011 0.000 0.268 4 S C -0.476 174.120 174.600 -0.007 0.000 1.297 4 S CA 0.589 58.782 58.200 -0.012 0.000 1.280 4 S CB -0.469 62.725 63.200 -0.009 0.000 1.562 4 S HN -0.083 8.134 8.310 -0.027 0.077 0.661 5 A N -4.107 118.707 122.820 -0.010 0.000 2.816 5 A HA -0.284 4.038 4.320 0.003 0.000 0.270 5 A C 0.611 178.204 177.584 0.015 0.000 1.413 5 A CA 1.254 53.293 52.037 0.004 0.000 0.866 5 A CB -1.470 17.535 19.000 0.008 0.000 1.032 5 A HN 0.025 8.080 8.150 -0.022 0.082 0.642 6 L N -5.455 115.775 121.223 0.011 0.000 2.189 6 L HA -0.235 4.114 4.340 0.014 0.000 0.214 6 L C 0.621 177.508 176.870 0.028 0.000 1.097 6 L CA 2.183 57.033 54.840 0.016 0.000 0.764 6 L CB 0.129 42.194 42.059 0.012 0.000 0.900 6 L HN -0.776 7.411 8.230 0.002 0.044 0.436 7 R N -3.406 117.119 120.500 0.042 0.000 2.884 7 R HA 0.026 4.401 4.340 0.058 0.000 0.185 7 R C -1.782 174.586 176.300 0.113 0.000 1.467 7 R CA -0.213 55.925 56.100 0.064 0.000 0.984 7 R CB -0.287 30.047 30.300 0.057 0.000 1.503 7 R HN -0.472 7.789 8.270 0.037 0.032 0.553 8 V N 1.388 121.380 119.914 0.129 0.000 2.806 8 V HA -0.023 4.318 4.120 0.367 0.000 0.239 8 V C 0.922 177.185 176.094 0.282 0.000 1.113 8 V CA 1.788 64.238 62.300 0.251 0.000 1.137 8 V CB 1.265 33.169 31.823 0.136 0.000 0.865 8 V HN 0.398 8.644 8.190 0.092 0.000 0.482 9 E N -0.206 120.087 120.200 0.155 0.000 2.160 9 E HA -0.361 4.066 4.350 0.128 0.000 0.195 9 E C 1.690 178.332 176.600 0.070 0.000 0.991 9 E CA 3.483 59.949 56.400 0.108 0.000 0.810 9 E CB -1.179 28.562 29.700 0.069 0.000 0.742 9 E HN 0.444 8.874 8.360 0.117 0.000 0.466 10 E N -1.948 118.292 120.200 0.067 0.000 2.015 10 E HA -0.187 4.177 4.350 0.023 0.000 0.191 10 E C 2.237 178.843 176.600 0.010 0.000 0.991 10 E CA 2.835 59.256 56.400 0.036 0.000 0.802 10 E CB -0.391 29.332 29.700 0.039 0.000 0.759 10 E HN 0.255 8.645 8.360 0.083 0.019 0.447 11 V N 0.238 120.170 119.914 0.030 0.000 2.392 11 V HA -0.392 3.701 4.120 -0.046 0.000 0.249 11 V C 2.237 178.174 176.094 -0.261 0.000 1.059 11 V CA 3.230 65.497 62.300 -0.055 0.000 1.051 11 V CB -0.634 31.232 31.823 0.072 0.000 0.658 11 V HN -0.455 7.791 8.190 0.093 0.000 0.455 12 Q N -0.990 118.641 119.800 -0.282 0.000 2.112 12 Q HA -0.491 3.383 4.340 -0.777 0.000 0.206 12 Q C 2.211 178.117 176.000 -0.157 0.000 0.987 12 Q CA 4.148 59.737 55.803 -0.357 0.000 0.858 12 Q CB -0.223 28.479 28.738 -0.060 0.000 0.905 12 Q HN 0.248 8.474 8.270 -0.057 0.010 0.420 13 N N -1.425 117.229 118.700 -0.076 0.000 2.244 13 N HA -0.233 4.486 4.740 -0.034 0.000 0.183 13 N C 2.177 177.660 175.510 -0.045 0.000 1.016 13 N CA 3.072 56.097 53.050 -0.042 0.000 0.866 13 N CB -0.281 38.194 38.487 -0.021 0.000 0.980 13 N HN -0.617 7.725 8.380 -0.055 0.005 0.430 14 V N 0.439 120.314 119.914 -0.066 0.000 2.626 14 V HA -0.393 3.710 4.120 -0.030 0.000 0.252 14 V C 1.473 177.539 176.094 -0.047 0.000 1.067 14 V CA 3.680 65.949 62.300 -0.052 0.000 1.081 14 V CB -0.347 31.443 31.823 -0.056 0.000 0.686 14 V HN -0.676 7.321 8.190 -0.087 0.141 0.468 15 I N -1.093 119.431 120.570 -0.076 0.000 2.406 15 I HA -0.263 3.891 4.170 -0.027 0.000 0.249 15 I C 1.823 178.021 176.117 0.134 0.000 1.122 15 I CA 0.629 61.922 61.300 -0.011 0.000 1.431 15 I CB -1.757 36.178 38.000 -0.109 0.000 1.087 15 I HN -0.482 7.515 8.210 -0.136 0.131 0.424 16 N N 1.118 119.869 118.700 0.086 0.000 2.080 16 N HA -0.339 4.402 4.740 0.002 0.000 0.189 16 N C 1.888 177.395 175.510 -0.005 0.000 1.036 16 N CA 3.229 56.288 53.050 0.016 0.000 0.846 16 N CB -0.250 38.208 38.487 -0.049 0.000 1.015 16 N HN -0.539 7.859 8.380 0.029 0.000 0.423 17 A N -0.502 122.313 122.820 -0.008 0.000 1.908 17 A HA -0.283 4.023 4.320 -0.022 0.000 0.218 17 A C 2.104 179.689 177.584 0.001 0.000 1.181 17 A CA 2.959 54.990 52.037 -0.011 0.000 0.627 17 A CB -0.719 18.275 19.000 -0.010 0.000 0.818 17 A HN -0.351 7.793 8.150 -0.010 0.000 0.445 18 M N -1.524 118.087 119.600 0.017 0.000 2.080 18 M HA -0.481 4.017 4.480 0.030 0.000 0.260 18 M C 1.994 178.314 176.300 0.034 0.000 1.068 18 M CA 3.626 58.944 55.300 0.031 0.000 1.109 18 M CB -0.050 32.570 32.600 0.033 0.000 1.342 18 M HN -0.717 7.582 8.290 0.016 0.000 0.405 19 Q N -2.095 117.737 119.800 0.054 0.000 2.135 19 Q HA -0.357 4.019 4.340 0.060 0.000 0.204 19 Q C 2.652 178.644 176.000 -0.014 0.000 0.981 19 Q CA 3.056 58.890 55.803 0.051 0.000 0.856 19 Q CB -0.123 28.679 28.738 0.106 0.000 0.902 19 Q HN -0.440 7.875 8.270 0.076 0.000 0.425 20 K N -2.362 118.019 120.400 -0.031 0.000 2.147 20 K HA -0.194 4.292 4.320 -0.073 -0.210 0.205 20 K C 2.596 179.147 176.600 -0.081 0.000 1.049 20 K CA 2.682 58.933 56.287 -0.060 0.000 0.936 20 K CB -0.145 32.322 32.500 -0.054 0.000 0.722 20 K HN -0.530 7.600 8.250 -0.019 0.108 0.446 21 I N -0.812 119.720 120.570 -0.065 0.000 2.394 21 I HA -0.317 3.788 4.170 -0.109 0.000 0.251 21 I C 0.590 176.570 176.117 -0.229 0.000 1.136 21 I CA 2.625 63.865 61.300 -0.100 0.000 1.425 21 I CB 0.248 38.240 38.000 -0.012 0.000 1.079 21 I HN -0.558 7.502 8.210 -0.032 0.131 0.425 22 L N -3.637 117.491 121.223 -0.158 0.000 3.062 22 L HA 0.341 4.428 4.340 -0.422 0.000 0.255 22 L C -0.886 175.898 176.870 -0.143 0.000 1.274 22 L CA -1.784 52.936 54.840 -0.200 0.000 1.047 22 L CB -1.266 40.776 42.059 -0.028 0.000 1.402 22 L HN -0.786 7.265 8.230 -0.076 0.133 0.550 23 E N -0.221 119.888 120.200 -0.152 0.000 3.188 23 E HA -0.054 4.244 4.350 -0.087 0.000 0.262 23 E C -1.503 175.000 176.600 -0.161 0.000 1.341 23 E CA 0.505 56.831 56.400 -0.123 0.000 1.140 23 E CB 1.749 31.383 29.700 -0.110 0.000 1.306 23 E HN -0.828 7.262 8.360 -0.171 0.167 0.694 24 C N -0.657 118.554 119.300 -0.147 0.000 2.382 24 C HA 0.394 4.713 4.460 -0.235 0.000 0.327 24 C C -0.760 174.095 174.990 -0.224 0.000 1.250 24 C CA -3.580 55.327 59.018 -0.185 0.000 1.707 24 C CB 0.475 28.148 27.740 -0.111 0.000 2.272 24 C HN 0.366 8.525 8.230 -0.118 0.000 0.506 25 P HA 0.231 4.499 4.420 -0.253 0.000 0.261 25 P C -1.603 175.560 177.300 -0.228 0.000 1.352 25 P CA 0.558 63.448 63.100 -0.350 0.000 0.891 25 P CB -0.272 31.067 31.700 -0.603 0.000 1.383 26 I N -8.590 111.893 120.570 -0.144 0.000 4.147 26 I HA 0.327 4.482 4.170 -0.025 0.000 0.278 26 I C 0.725 176.834 176.117 -0.014 0.000 1.133 26 I CA 0.805 62.088 61.300 -0.029 0.000 1.317 26 I CB 1.223 39.273 38.000 0.084 0.000 1.688 26 I HN -0.763 7.275 8.210 -0.159 0.077 0.432 27 C N -1.372 117.921 119.300 -0.013 0.000 3.038 27 C HA 0.332 4.792 4.460 -0.001 0.000 0.279 27 C C 0.291 175.265 174.990 -0.026 0.000 1.276 27 C CA -1.328 57.688 59.018 -0.005 0.000 1.697 27 C CB 0.976 28.729 27.740 0.020 0.000 2.032 27 C HN -0.288 7.929 8.230 -0.021 0.000 0.636 28 L N 0.265 121.458 121.223 -0.051 0.000 3.843 28 L HA -0.273 4.169 4.340 -0.079 -0.150 0.411 28 L C -1.334 175.508 176.870 -0.046 0.000 1.205 28 L CA 1.010 55.815 54.840 -0.059 0.000 0.945 28 L CB -2.164 39.862 42.059 -0.053 0.000 1.929 28 L HN -0.227 7.912 8.230 -0.067 0.050 0.934 29 E N -1.989 118.189 120.200 -0.036 0.000 2.158 29 E HA 0.097 4.434 4.350 -0.021 0.000 0.271 29 E C -0.914 175.674 176.600 -0.020 0.000 0.911 29 E CA -2.062 54.326 56.400 -0.021 0.000 0.767 29 E CB 1.231 30.928 29.700 -0.006 0.000 1.120 29 E HN -0.719 7.598 8.360 -0.038 0.020 0.405 30 L N 5.727 126.943 121.223 -0.012 0.000 2.919 30 L HA -0.271 4.060 4.340 -0.015 0.000 0.289 30 L C 0.135 177.008 176.870 0.004 0.000 1.050 30 L CA 0.408 55.246 54.840 -0.003 0.000 1.071 30 L CB -0.238 41.832 42.059 0.018 0.000 1.499 30 L HN 0.444 8.669 8.230 -0.009 0.000 0.443 31 I N -0.014 120.552 120.570 -0.007 0.000 2.906 31 I HA -0.223 3.962 4.170 0.025 0.000 0.302 31 I C -0.682 175.458 176.117 0.038 0.000 1.220 31 I CA 0.975 62.284 61.300 0.015 0.000 1.441 31 I CB 0.319 38.319 38.000 0.000 0.000 1.336 31 I HN -0.218 7.973 8.210 -0.031 0.000 0.565 32 K N 4.512 124.941 120.400 0.049 0.000 2.240 32 K HA 0.018 4.366 4.320 0.047 0.000 0.202 32 K C -0.552 176.088 176.600 0.065 0.000 1.053 32 K CA 1.520 57.837 56.287 0.050 0.000 0.973 32 K CB 0.933 33.455 32.500 0.036 0.000 0.924 32 K HN 0.335 8.617 8.250 0.053 0.000 0.477 33 E N -0.278 119.970 120.200 0.080 0.000 2.490 33 E HA 0.299 4.699 4.350 0.083 0.000 0.232 33 E C -2.234 174.435 176.600 0.115 0.000 1.091 33 E CA -3.159 53.296 56.400 0.093 0.000 1.050 33 E CB -0.121 29.638 29.700 0.099 0.000 1.342 33 E HN -0.028 8.382 8.360 0.083 0.000 0.454 34 P HA 0.104 4.830 4.420 0.143 -0.221 0.263 34 P C -0.882 176.512 177.300 0.157 0.000 1.195 34 P CA -0.050 63.140 63.100 0.150 0.000 0.762 34 P CB 0.243 32.060 31.700 0.194 0.000 0.799 35 V N -3.007 117.015 119.914 0.181 0.000 3.164 35 V HA 0.585 4.785 4.120 0.133 0.000 0.313 35 V C -1.429 174.782 176.094 0.194 0.000 1.188 35 V CA -3.250 59.148 62.300 0.164 0.000 1.058 35 V CB 4.248 36.154 31.823 0.139 0.000 1.110 35 V HN -0.318 7.995 8.190 0.205 0.000 0.453 36 S N 0.151 115.941 115.700 0.150 0.000 2.707 36 S HA 0.910 5.739 4.470 0.204 -0.236 0.312 36 S C 0.336 175.005 174.600 0.115 0.000 1.116 36 S CA -1.865 56.426 58.200 0.152 0.000 1.078 36 S CB 1.927 65.195 63.200 0.113 0.000 0.997 36 S HN -0.079 8.298 8.310 0.112 0.000 0.477 37 T N 3.883 118.530 114.554 0.155 0.000 2.882 37 T HA 0.202 4.559 4.350 0.012 0.000 0.287 37 T C 1.257 176.001 174.700 0.073 0.000 1.014 37 T CA -1.981 60.166 62.100 0.079 0.000 1.049 37 T CB 1.976 70.890 68.868 0.077 0.000 1.001 37 T HN 0.667 8.944 8.240 0.253 0.115 0.525 38 K N 1.830 122.250 120.400 0.033 0.000 2.228 38 K HA -0.319 4.015 4.320 0.023 0.000 0.205 38 K C 0.144 176.770 176.600 0.044 0.000 1.045 38 K CA 2.658 58.962 56.287 0.029 0.000 0.931 38 K CB -0.149 32.358 32.500 0.012 0.000 0.727 38 K HN 0.567 8.819 8.250 0.004 0.000 0.458 39 C N -1.196 118.155 119.300 0.086 0.000 2.480 39 C HA 0.046 4.535 4.460 0.047 0.000 0.317 39 C C -0.994 173.981 174.990 -0.024 0.000 1.300 39 C CA -0.271 58.800 59.018 0.088 0.000 1.706 39 C CB -1.957 25.929 27.740 0.243 0.000 1.840 39 C HN -0.351 7.902 8.230 0.112 0.044 0.596 40 D N -0.458 119.942 120.400 0.000 0.000 2.811 40 D HA -0.405 4.268 4.640 0.024 -0.018 0.231 40 D C -1.706 174.541 176.300 -0.089 0.000 1.157 40 D CA 1.444 55.421 54.000 -0.038 0.000 0.716 40 D CB -1.213 39.538 40.800 -0.082 0.000 1.077 40 D HN 0.191 8.403 8.370 0.039 0.181 0.428 41 H N -3.618 115.539 119.070 0.145 0.000 2.595 41 H HA 0.214 4.825 4.556 0.091 0.000 0.346 41 H C -1.616 173.849 175.328 0.229 0.000 1.181 41 H CA -0.729 55.422 56.048 0.171 0.000 1.242 41 H CB 3.606 33.529 29.762 0.270 0.000 1.652 41 H HN -0.651 7.747 8.280 0.226 0.018 0.548 42 I N -0.854 119.869 120.570 0.254 0.000 2.525 42 I HA 0.795 5.431 4.170 0.286 -0.295 0.301 42 I C -0.793 175.333 176.117 0.015 0.000 0.992 42 I CA -2.757 58.642 61.300 0.165 0.000 1.162 42 I CB 1.968 39.948 38.000 -0.033 0.000 1.332 42 I HN 0.173 8.485 8.210 0.170 0.000 0.458 43 F N 2.060 122.032 119.950 0.038 0.000 2.869 43 F HA 0.198 4.729 4.527 0.006 0.000 0.325 43 F C -1.215 174.609 175.800 0.040 0.000 1.184 43 F CA -0.577 57.439 58.000 0.026 0.000 0.951 43 F CB 4.056 43.072 39.000 0.028 0.000 1.421 43 F HN -0.468 8.024 8.300 0.319 0.000 0.501 44 C N 0.436 119.896 119.300 0.267 0.000 2.492 44 C HA 0.279 4.908 4.460 0.142 -0.084 0.317 44 C C 0.579 175.693 174.990 0.206 0.000 1.347 44 C CA -0.678 58.449 59.018 0.182 0.000 1.759 44 C CB -1.955 25.868 27.740 0.139 0.000 2.127 44 C HN 0.729 9.169 8.230 0.350 0.000 0.579 45 K N 0.267 120.792 120.400 0.207 0.000 10.392 45 K HA -0.409 3.978 4.320 0.112 0.000 0.519 45 K C 1.231 177.919 176.600 0.147 0.000 0.376 45 K CA 2.731 59.111 56.287 0.156 0.000 1.951 45 K CB -2.044 30.553 32.500 0.161 0.000 0.744 45 K HN 0.158 8.459 8.250 0.245 0.095 1.160 46 F N 0.696 120.677 119.950 0.051 0.000 2.269 46 F HA -0.247 4.292 4.527 0.020 0.000 0.301 46 F C 1.364 177.188 175.800 0.041 0.000 1.082 46 F CA 3.338 61.359 58.000 0.035 0.000 1.360 46 F CB 0.073 39.093 39.000 0.033 0.000 1.041 46 F HN 0.283 8.749 8.300 0.362 0.051 0.512 47 C N -2.054 117.386 119.300 0.232 0.000 2.403 47 C HA -0.342 4.242 4.460 0.206 0.000 0.282 47 C C 2.107 177.122 174.990 0.041 0.000 1.297 47 C CA 3.477 62.619 59.018 0.207 0.000 1.785 47 C CB -1.577 26.404 27.740 0.402 0.000 1.963 47 C HN 0.174 8.537 8.230 0.272 0.031 0.507 48 M N -1.958 117.589 119.600 -0.088 0.000 2.288 48 M HA -0.093 4.223 4.480 -0.272 0.000 0.266 48 M C 2.109 178.291 176.300 -0.196 0.000 1.072 48 M CA 1.032 56.202 55.300 -0.216 0.000 1.132 48 M CB -1.626 30.823 32.600 -0.252 0.000 1.386 48 M HN -0.463 7.771 8.290 -0.039 0.033 0.432 49 L N 0.828 121.891 121.223 -0.267 0.000 2.005 49 L HA -0.417 3.751 4.340 -0.286 0.000 0.207 49 L C 1.987 178.721 176.870 -0.227 0.000 1.072 49 L CA 3.597 58.221 54.840 -0.360 0.000 0.744 49 L CB -0.257 41.316 42.059 -0.810 0.000 0.895 49 L HN 0.008 7.953 8.230 -0.277 0.119 0.433 50 K N -1.668 118.643 120.400 -0.148 0.000 2.103 50 K HA -0.296 4.005 4.320 -0.033 0.000 0.204 50 K C 2.248 178.833 176.600 -0.024 0.000 1.052 50 K CA 3.160 59.430 56.287 -0.028 0.000 0.945 50 K CB -0.272 32.274 32.500 0.077 0.000 0.722 50 K HN -0.534 7.624 8.250 -0.154 0.000 0.443 51 L N 0.358 121.564 121.223 -0.029 0.000 2.131 51 L HA -0.215 4.283 4.340 0.002 -0.157 0.210 51 L C 1.665 178.505 176.870 -0.051 0.000 1.092 51 L CA 2.983 57.807 54.840 -0.026 0.000 0.759 51 L CB -0.074 41.964 42.059 -0.036 0.000 0.903 51 L HN -0.416 7.794 8.230 -0.033 0.000 0.435 52 L N -4.331 116.845 121.223 -0.079 0.000 2.156 52 L HA -0.281 4.017 4.340 -0.070 0.000 0.208 52 L C 0.620 177.458 176.870 -0.054 0.000 1.095 52 L CA 2.586 57.381 54.840 -0.075 0.000 0.770 52 L CB -0.319 41.681 42.059 -0.097 0.000 0.914 52 L HN -0.560 7.486 8.230 -0.099 0.125 0.439 53 N N -4.054 114.617 118.700 -0.049 0.000 2.402 53 N HA -0.141 4.580 4.740 -0.032 0.000 0.174 53 N C 1.339 176.839 175.510 -0.017 0.000 1.027 53 N CA 1.670 54.702 53.050 -0.031 0.000 0.891 53 N CB 0.701 39.171 38.487 -0.029 0.000 1.016 53 N HN -0.857 7.358 8.380 -0.057 0.130 0.439 54 Q N -1.780 118.013 119.800 -0.012 0.000 2.181 54 Q HA -0.201 4.140 4.340 0.003 0.000 0.205 54 Q C 0.293 176.290 176.000 -0.005 0.000 0.980 54 Q CA 2.208 58.010 55.803 -0.001 0.000 0.862 54 Q CB 0.863 29.605 28.738 0.007 0.000 0.905 54 Q HN 0.058 8.208 8.270 -0.017 0.110 0.429 55 K N -1.750 118.643 120.400 -0.012 0.000 2.324 55 K HA 0.103 4.418 4.320 -0.008 0.000 0.253 55 K C -1.634 174.956 176.600 -0.016 0.000 0.932 55 K CA -1.812 54.468 56.287 -0.011 0.000 0.799 55 K CB 1.753 34.246 32.500 -0.011 0.000 1.154 55 K HN -0.786 7.430 8.250 -0.018 0.024 0.425 56 K N 3.175 123.568 120.400 -0.012 0.000 2.402 56 K HA -0.199 4.112 4.320 -0.015 0.000 0.279 56 K C 0.406 176.996 176.600 -0.016 0.000 1.082 56 K CA 1.262 57.541 56.287 -0.014 0.000 1.080 56 K CB -0.489 32.005 32.500 -0.010 0.000 0.899 56 K HN 0.350 8.594 8.250 -0.009 0.000 0.469 57 G N 4.451 113.239 108.800 -0.021 0.000 2.428 57 G HA2 -0.263 3.684 3.960 -0.023 0.000 0.202 57 G HA3 -0.263 3.685 3.960 -0.020 0.000 0.202 57 G C -3.155 171.726 174.900 -0.031 0.000 1.247 57 G CA -0.729 44.357 45.100 -0.023 0.000 1.020 57 G HN -0.385 7.892 8.290 -0.022 0.000 0.529 58 P HA 0.056 4.446 4.420 -0.049 0.000 0.273 58 P C -0.142 177.127 177.300 -0.051 0.000 1.252 58 P CA -0.130 62.944 63.100 -0.043 0.000 0.809 58 P CB 0.467 32.145 31.700 -0.037 0.000 1.017 59 S N -1.600 114.057 115.700 -0.072 0.000 2.387 59 S HA -0.193 4.378 4.470 -0.079 -0.148 0.226 59 S C -0.143 174.418 174.600 -0.065 0.000 1.026 59 S CA 1.625 59.771 58.200 -0.089 0.000 0.972 59 S CB 0.782 63.891 63.200 -0.151 0.000 0.814 59 S HN 0.168 8.432 8.310 -0.078 0.000 0.477 60 Q N -2.611 117.156 119.800 -0.054 0.000 2.541 60 Q HA -0.252 4.075 4.340 -0.020 0.000 0.257 60 Q C -0.528 175.462 176.000 -0.017 0.000 1.359 60 Q CA 0.520 56.307 55.803 -0.027 0.000 0.725 60 Q CB -0.635 28.094 28.738 -0.016 0.000 0.833 60 Q HN -0.584 7.650 8.270 -0.060 0.000 0.310 61 C N 4.370 123.669 119.300 -0.001 0.000 2.551 61 C HA -0.035 4.452 4.460 0.044 0.000 0.400 61 C C -0.355 174.659 174.990 0.040 0.000 1.460 61 C CA -1.334 57.709 59.018 0.041 0.000 1.447 61 C CB -0.259 27.535 27.740 0.089 0.000 2.401 61 C HN 0.383 8.636 8.230 0.000 -0.023 0.623 62 P HA -0.028 4.402 4.420 0.015 0.000 0.237 62 P C -0.870 176.410 177.300 -0.033 0.000 1.178 62 P CA 0.893 64.008 63.100 0.025 0.000 0.766 62 P CB -0.054 31.680 31.700 0.056 0.000 0.876 63 L N -3.892 117.271 121.223 -0.101 0.000 2.209 63 L HA -0.050 4.189 4.340 -0.169 0.000 0.207 63 L C 0.866 177.703 176.870 -0.054 0.000 1.094 63 L CA 1.871 56.585 54.840 -0.209 0.000 0.790 63 L CB -0.149 41.461 42.059 -0.749 0.000 0.932 63 L HN -0.352 7.765 8.230 -0.072 0.070 0.447 64 C N -3.959 115.347 119.300 0.010 0.000 2.503 64 C HA 0.132 4.626 4.460 0.056 0.000 0.344 64 C C 0.670 175.680 174.990 0.033 0.000 1.610 64 C CA 0.684 59.736 59.018 0.057 0.000 2.351 64 C CB 2.556 30.362 27.740 0.110 0.000 2.044 64 C HN -0.488 7.743 8.230 0.002 0.000 0.680 65 K N -3.877 116.542 120.400 0.032 0.000 1.480 65 K HA -0.045 4.284 4.320 0.014 0.000 0.089 65 K C -2.336 174.274 176.600 0.018 0.000 2.329 65 K CA 0.862 57.161 56.287 0.020 0.000 1.050 65 K CB 1.552 34.063 32.500 0.019 0.000 2.578 65 K HN 0.203 8.478 8.250 0.041 0.000 0.366 66 N N -1.896 116.820 118.700 0.026 0.000 4.526 66 N HA 0.030 4.757 4.740 0.009 0.019 0.186 66 N C -2.536 172.989 175.510 0.025 0.000 1.053 66 N CA 0.320 53.380 53.050 0.016 0.000 1.091 66 N CB 2.182 40.673 38.487 0.007 0.000 1.605 66 N HN -0.578 7.826 8.380 0.039 0.000 0.717 67 D N -0.425 119.984 120.400 0.015 0.000 4.482 67 D HA 0.167 4.814 4.640 0.012 0.000 0.178 67 D C -2.817 173.481 176.300 -0.003 0.000 1.148 67 D CA 0.313 54.324 54.000 0.019 0.000 0.765 67 D CB 1.254 42.086 40.800 0.054 0.000 1.544 67 D HN 0.293 8.705 8.370 -0.001 -0.043 0.738 68 I N -2.754 117.798 120.570 -0.030 0.000 2.918 68 I HA 0.315 4.453 4.170 -0.053 0.000 0.301 68 I C -1.546 174.535 176.117 -0.060 0.000 1.312 68 I CA -0.990 60.273 61.300 -0.062 0.000 1.007 68 I CB 4.179 42.105 38.000 -0.122 0.000 1.281 68 I HN -0.729 7.465 8.210 -0.027 0.000 0.440 69 T N 0.849 115.365 114.554 -0.064 0.000 3.824 69 T HA 0.304 4.618 4.350 -0.059 0.000 0.232 69 T C -0.240 174.424 174.700 -0.060 0.000 0.927 69 T CA -0.624 61.443 62.100 -0.056 0.000 1.620 69 T CB -0.211 68.635 68.868 -0.038 0.000 0.762 69 T HN 0.074 8.272 8.240 -0.069 0.000 0.619 70 K N 1.564 121.916 120.400 -0.080 0.000 11.208 70 K HA -0.602 3.658 4.320 -0.100 0.000 0.528 70 K C 0.510 177.068 176.600 -0.070 0.000 0.393 70 K CA 3.905 60.144 56.287 -0.081 0.000 1.921 70 K CB -1.150 31.311 32.500 -0.065 0.000 0.787 70 K HN -0.285 7.909 8.250 -0.094 0.000 1.252 71 R N -0.172 120.298 120.500 -0.051 0.000 4.680 71 R HA 0.068 4.384 4.340 -0.040 0.000 0.222 71 R C -0.641 175.638 176.300 -0.035 0.000 1.803 71 R CA -0.210 55.866 56.100 -0.039 0.000 1.560 71 R CB -1.815 28.468 30.300 -0.029 0.000 1.412 71 R HN -0.037 8.180 8.270 -0.047 0.024 0.815 72 S N -1.402 114.271 115.700 -0.045 0.000 2.748 72 S HA 0.047 4.502 4.470 -0.025 0.000 0.241 72 S C 0.039 174.623 174.600 -0.028 0.000 1.064 72 S CA 1.059 59.237 58.200 -0.036 0.000 0.892 72 S CB 2.370 65.541 63.200 -0.047 0.000 0.810 72 S HN -0.293 7.897 8.310 -0.059 0.084 0.555 73 L N -1.576 119.622 121.223 -0.042 0.000 2.540 73 L HA 0.222 4.694 4.340 0.001 -0.131 0.215 73 L C -0.342 176.527 176.870 -0.002 0.000 1.204 73 L CA -0.316 54.513 54.840 -0.019 0.000 0.841 73 L CB 0.994 43.028 42.059 -0.043 0.000 1.420 73 L HN -0.607 7.582 8.230 -0.068 0.000 0.519 74 Q N -2.174 117.638 119.800 0.020 0.000 2.295 74 Q HA 0.163 4.511 4.340 0.013 0.000 0.268 74 Q C -1.505 174.519 176.000 0.040 0.000 1.010 74 Q CA -0.810 55.007 55.803 0.024 0.000 0.856 74 Q CB 3.816 32.568 28.738 0.023 0.000 1.349 74 Q HN -0.127 8.164 8.270 0.036 0.000 0.412 75 E N 4.100 124.322 120.200 0.036 0.000 2.360 75 E HA -0.102 4.286 4.350 0.062 0.000 0.269 75 E C -0.692 175.935 176.600 0.046 0.000 1.022 75 E CA 0.742 57.171 56.400 0.048 0.000 0.887 75 E CB 0.518 30.243 29.700 0.043 0.000 0.990 75 E HN 0.332 8.707 8.360 0.026 0.000 0.426 76 S N 4.529 120.263 115.700 0.056 0.000 2.683 76 S HA 0.217 4.709 4.470 0.037 0.000 0.269 76 S C -1.767 172.865 174.600 0.054 0.000 1.165 76 S CA 0.038 58.266 58.200 0.047 0.000 0.840 76 S CB 2.041 65.266 63.200 0.042 0.000 1.169 76 S HN 0.165 8.516 8.310 0.069 0.000 0.490 77 T N 2.536 117.113 114.554 0.039 0.000 3.064 77 T HA 0.288 4.672 4.350 0.056 0.000 0.367 77 T C -1.025 173.683 174.700 0.014 0.000 1.202 77 T CA 0.066 62.188 62.100 0.037 0.000 1.133 77 T CB 0.335 69.218 68.868 0.026 0.000 1.074 77 T HN 0.248 8.505 8.240 0.027 0.000 0.519 78 R N 4.566 125.078 120.500 0.021 0.000 2.493 78 R HA 0.122 4.408 4.340 -0.090 0.000 0.177 78 R C 0.269 176.493 176.300 -0.127 0.000 0.861 78 R CA 0.652 56.711 56.100 -0.069 0.000 1.083 78 R CB 1.181 31.434 30.300 -0.079 0.000 1.328 78 R HN 0.246 8.558 8.270 0.070 0.000 0.615 79 F N -0.731 119.234 119.950 0.025 0.000 2.713 79 F HA 0.158 4.695 4.527 0.017 0.000 0.294 79 F C 0.282 176.096 175.800 0.022 0.000 1.152 79 F CA -0.251 57.763 58.000 0.022 0.000 1.385 79 F CB -0.252 38.762 39.000 0.025 0.000 0.981 79 F HN -0.110 8.319 8.300 0.215 0.000 0.514 80 S N 0.697 116.488 115.700 0.151 0.000 2.370 80 S HA -0.151 4.391 4.470 0.121 0.000 0.214 80 S C 1.478 176.127 174.600 0.080 0.000 1.033 80 S CA 1.959 60.223 58.200 0.107 0.000 0.941 80 S CB -0.018 63.227 63.200 0.074 0.000 0.886 80 S HN -0.203 8.063 8.310 0.093 0.100 0.521 81 Q N 0.262 120.091 119.800 0.048 0.000 2.234 81 Q HA -0.228 4.286 4.340 0.032 -0.155 0.206 81 Q C 2.601 178.628 176.000 0.044 0.000 0.980 81 Q CA 3.209 59.032 55.803 0.032 0.000 0.869 81 Q CB -0.159 28.584 28.738 0.009 0.000 0.912 81 Q HN 0.314 8.605 8.270 0.035 0.000 0.436 82 L N -2.729 118.534 121.223 0.067 0.000 2.141 82 L HA -0.261 4.115 4.340 0.059 0.000 0.209 82 L C 1.782 178.719 176.870 0.112 0.000 1.094 82 L CA 2.944 57.842 54.840 0.098 0.000 0.763 82 L CB -0.565 41.596 42.059 0.170 0.000 0.908 82 L HN -0.103 8.138 8.230 0.068 0.030 0.437 83 V N -0.726 119.259 119.914 0.118 0.000 2.407 83 V HA -0.419 3.754 4.120 0.087 0.000 0.245 83 V C 1.996 178.125 176.094 0.058 0.000 1.041 83 V CA 3.353 65.706 62.300 0.088 0.000 1.040 83 V CB -0.461 31.412 31.823 0.083 0.000 0.671 83 V HN -0.410 7.728 8.190 0.132 0.131 0.455 84 E N 0.339 120.569 120.200 0.050 0.000 2.047 84 E HA -0.368 4.000 4.350 0.031 0.000 0.191 84 E C 2.602 179.215 176.600 0.022 0.000 0.987 84 E CA 3.568 59.988 56.400 0.033 0.000 0.799 84 E CB -0.183 29.535 29.700 0.029 0.000 0.752 84 E HN -0.366 8.029 8.360 0.058 0.000 0.449 85 E N -0.882 119.332 120.200 0.024 0.000 2.118 85 E HA -0.303 4.052 4.350 0.008 0.000 0.195 85 E C 2.454 179.058 176.600 0.006 0.000 0.992 85 E CA 2.944 59.352 56.400 0.013 0.000 0.804 85 E CB -0.410 29.299 29.700 0.015 0.000 0.741 85 E HN -0.051 8.219 8.360 0.031 0.109 0.458 86 L N -0.114 121.119 121.223 0.016 0.000 2.012 86 L HA -0.271 4.064 4.340 -0.008 0.000 0.210 86 L C 1.375 178.225 176.870 -0.033 0.000 1.073 86 L CA 2.756 57.598 54.840 0.002 0.000 0.748 86 L CB -0.370 41.710 42.059 0.034 0.000 0.891 86 L HN -0.726 7.513 8.230 0.032 0.010 0.431 87 L N -2.649 118.566 121.223 -0.013 0.000 2.127 87 L HA -0.395 3.911 4.340 -0.056 0.000 0.211 87 L C 1.651 178.487 176.870 -0.056 0.000 1.089 87 L CA 3.618 58.439 54.840 -0.033 0.000 0.757 87 L CB -0.563 41.498 42.059 0.004 0.000 0.899 87 L HN -0.536 7.701 8.230 0.011 0.000 0.434 88 K N -2.584 117.795 120.400 -0.034 0.000 2.155 88 K HA -0.234 4.070 4.320 -0.026 0.000 0.203 88 K C 2.648 179.225 176.600 -0.039 0.000 1.052 88 K CA 2.437 58.707 56.287 -0.028 0.000 0.948 88 K CB -0.705 31.788 32.500 -0.012 0.000 0.728 88 K HN -0.665 7.440 8.250 -0.020 0.133 0.448 89 I N -0.489 120.050 120.570 -0.053 0.000 2.394 89 I HA -0.397 3.760 4.170 -0.021 0.000 0.251 89 I C 1.936 177.996 176.117 -0.094 0.000 1.136 89 I CA 3.292 64.560 61.300 -0.055 0.000 1.425 89 I CB -0.091 37.874 38.000 -0.058 0.000 1.079 89 I HN -0.633 7.417 8.210 -0.050 0.129 0.425 90 I N -0.278 120.169 120.570 -0.205 0.000 2.286 90 I HA -0.469 3.479 4.170 -0.371 0.000 0.245 90 I C 1.599 177.627 176.117 -0.149 0.000 1.104 90 I CA 4.406 65.491 61.300 -0.357 0.000 1.397 90 I CB -0.130 37.384 38.000 -0.810 0.000 1.072 90 I HN -0.405 7.672 8.210 -0.196 0.015 0.417 91 C N -0.661 118.579 119.300 -0.101 0.000 2.411 91 C HA -0.411 4.030 4.460 -0.031 0.000 0.279 91 C C 2.038 177.029 174.990 0.001 0.000 1.288 91 C CA 4.166 63.163 59.018 -0.036 0.000 1.764 91 C CB -1.459 26.264 27.740 -0.027 0.000 1.974 91 C HN -0.476 7.685 8.230 -0.115 0.000 0.498 92 A N -0.059 122.769 122.820 0.013 0.000 1.930 92 A HA -0.248 4.079 4.320 0.012 0.000 0.217 92 A C 1.411 179.036 177.584 0.069 0.000 1.175 92 A CA 3.229 55.286 52.037 0.033 0.000 0.627 92 A CB -1.075 17.947 19.000 0.036 0.000 0.815 92 A HN -0.482 7.646 8.150 -0.005 0.018 0.443 93 F N -0.679 119.230 119.950 -0.068 0.000 2.095 93 F HA -0.390 4.115 4.527 -0.037 0.000 0.298 93 F C 1.896 177.675 175.800 -0.035 0.000 1.104 93 F CA 3.180 61.149 58.000 -0.052 0.000 1.232 93 F CB 0.100 39.059 39.000 -0.069 0.000 0.987 93 F HN -0.876 7.448 8.300 0.192 0.091 0.475 94 Q N -1.809 118.033 119.800 0.070 0.000 2.226 94 Q HA -0.334 4.066 4.340 -0.029 -0.078 0.204 94 Q C 2.683 178.652 176.000 -0.052 0.000 0.975 94 Q CA 2.455 58.257 55.803 -0.002 0.000 0.866 94 Q CB -0.220 28.543 28.738 0.041 0.000 0.915 94 Q HN -0.440 7.911 8.270 0.134 0.000 0.440 95 L N -0.417 120.781 121.223 -0.041 0.000 1.989 95 L HA -0.377 3.944 4.340 -0.032 0.000 0.211 95 L C 1.185 178.011 176.870 -0.074 0.000 1.071 95 L CA 2.815 57.628 54.840 -0.044 0.000 0.749 95 L CB 0.053 42.096 42.059 -0.028 0.000 0.890 95 L HN -0.496 7.584 8.230 -0.017 0.140 0.431 96 D N -4.181 116.148 120.400 -0.117 0.000 2.394 96 D HA -0.031 4.551 4.640 -0.097 0.000 0.237 96 D C 1.981 178.162 176.300 -0.197 0.000 1.028 96 D CA 2.011 55.928 54.000 -0.139 0.000 0.937 96 D CB 0.603 41.320 40.800 -0.138 0.000 1.072 96 D HN -0.611 7.681 8.370 -0.129 0.000 0.457 97 T N -1.081 113.258 114.554 -0.358 0.000 2.643 97 T HA -0.226 3.945 4.350 -0.297 0.000 0.264 97 T C 1.707 176.262 174.700 -0.241 0.000 1.045 97 T CA 2.179 64.032 62.100 -0.412 0.000 1.155 97 T CB 0.493 68.811 68.868 -0.916 0.000 0.863 97 T HN -0.348 7.617 8.240 -0.459 0.000 0.420 98 G N 1.978 110.654 108.800 -0.207 0.000 2.142 98 G HA2 -0.318 3.693 3.960 -0.046 0.000 0.225 98 G HA3 -0.318 3.603 3.960 -0.066 0.000 0.225 98 G C -0.387 174.504 174.900 -0.015 0.000 1.015 98 G CA 0.135 45.190 45.100 -0.076 0.000 0.716 98 G HN -0.435 7.636 8.290 -0.283 0.048 0.508 99 L N -0.526 120.710 121.223 0.021 0.000 2.439 99 L HA 0.177 4.566 4.340 0.081 0.000 0.259 99 L C 0.516 177.497 176.870 0.184 0.000 1.129 99 L CA -0.247 54.671 54.840 0.129 0.000 0.803 99 L CB 1.063 43.271 42.059 0.248 0.000 1.161 99 L HN -0.639 7.559 8.230 -0.053 0.000 0.462 100 E N -1.703 118.592 120.200 0.160 0.000 2.435 100 E HA -0.124 4.314 4.350 0.146 0.000 0.254 100 E C -0.977 175.774 176.600 0.252 0.000 1.289 100 E CA 0.802 57.297 56.400 0.159 0.000 0.983 100 E CB 0.584 30.342 29.700 0.097 0.000 1.010 100 E HN -0.100 8.339 8.360 0.132 0.000 0.509 101 Y N -1.246 119.081 120.300 0.045 0.000 3.275 101 Y HA 0.083 4.641 4.550 0.014 0.000 0.179 101 Y C -1.519 174.386 175.900 0.008 0.000 1.009 101 Y CA 1.726 59.841 58.100 0.024 0.000 1.740 101 Y CB 1.898 40.377 38.460 0.031 0.000 1.412 101 Y HN 0.420 8.806 8.280 0.176 0.000 0.331 102 A N -1.614 121.242 122.820 0.061 0.000 1.633 102 A HA 0.030 4.273 4.320 -0.129 0.000 0.212 102 A C -0.107 177.498 177.584 0.035 0.000 1.823 102 A CA 0.328 52.339 52.037 -0.043 0.000 1.343 102 A CB 0.115 19.078 19.000 -0.061 0.000 1.309 102 A HN 0.199 8.502 8.150 0.255 0.000 0.404 103 N N 0.000 118.757 118.700 0.095 0.000 1.763 103 N HA 0.000 4.766 4.740 0.044 0.000 0.220 103 N CA 0.000 53.089 53.050 0.066 0.000 0.885 103 N CB 0.000 38.531 38.487 0.074 0.000 1.341 103 N HN 0.000 8.480 8.380 0.166 0.000 0.667