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 2vz5_1_A DATA FIRST_RESID 11 DATA SEQUENCE SMVQRVEIHK LRQGENLILG FSIGGGIDQD PSQNPFSEDK TDKGIYVTRV DATA SEQUENCE SEGGPAEIAG LQIGDKIMQV NGWDMTMVTH DQARKRLTKR SEEVVRLLVT DATA SEQUENCE RQSXXXXXXX SMLSETEV 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 11 S HA 0.000 4.480 4.470 0.017 0.000 0.327 11 S C 0.000 174.603 174.600 0.005 0.000 1.055 11 S CA 0.000 58.209 58.200 0.015 0.000 1.107 11 S CB 0.000 63.213 63.200 0.022 0.000 0.593 12 M N 0.400 120.000 119.600 -0.001 0.000 2.530 12 M HA 0.515 4.992 4.480 -0.006 0.000 0.307 12 M C -1.657 174.633 176.300 -0.017 0.000 1.161 12 M CA -0.221 55.074 55.300 -0.007 0.000 0.903 12 M CB 3.233 35.829 32.600 -0.007 0.000 1.711 12 M HN 0.467 8.757 8.290 -0.001 0.000 0.451 13 V N 1.337 121.240 119.914 -0.019 0.000 2.567 13 V HA 0.487 4.764 4.120 -0.033 -0.177 0.289 13 V C -0.085 175.992 176.094 -0.028 0.000 1.049 13 V CA -0.665 61.619 62.300 -0.027 0.000 0.969 13 V CB 0.976 32.785 31.823 -0.023 0.000 0.995 13 V HN 0.113 8.293 8.190 -0.015 0.000 0.471 14 Q N 6.909 126.686 119.800 -0.037 0.000 2.289 14 Q HA 0.326 4.648 4.340 -0.030 0.000 0.270 14 Q C -1.993 173.982 176.000 -0.042 0.000 1.038 14 Q CA -1.526 54.255 55.803 -0.038 0.000 0.812 14 Q CB 4.387 33.098 28.738 -0.044 0.000 1.300 14 Q HN 0.582 8.826 8.270 -0.044 0.000 0.427 15 R N 5.372 125.852 120.500 -0.033 0.000 2.308 15 R HA 0.432 4.918 4.340 -0.035 -0.167 0.305 15 R C -0.462 175.816 176.300 -0.036 0.000 1.053 15 R CA 0.216 56.297 56.100 -0.032 0.000 0.957 15 R CB 0.948 31.236 30.300 -0.021 0.000 1.022 15 R HN 0.270 8.523 8.270 -0.027 0.000 0.461 16 V N 3.715 123.602 119.914 -0.045 0.000 2.588 16 V HA 0.210 4.306 4.120 -0.040 0.000 0.304 16 V C -2.138 173.931 176.094 -0.041 0.000 1.042 16 V CA -0.764 61.506 62.300 -0.051 0.000 0.877 16 V CB 4.024 35.794 31.823 -0.090 0.000 0.996 16 V HN 0.600 8.762 8.190 -0.047 0.000 0.425 17 E N 6.895 127.081 120.200 -0.023 0.000 2.224 17 E HA 0.717 5.199 4.350 -0.054 -0.165 0.265 17 E C -1.245 175.348 176.600 -0.011 0.000 0.878 17 E CA -1.645 54.735 56.400 -0.033 0.000 0.759 17 E CB 3.080 32.769 29.700 -0.019 0.000 1.164 17 E HN 0.316 8.670 8.360 -0.010 0.000 0.414 18 I N 5.507 126.043 120.570 -0.056 0.000 2.447 18 I HA 0.308 4.531 4.170 0.089 0.000 0.287 18 I C -1.601 174.475 176.117 -0.068 0.000 1.023 18 I CA -1.008 60.300 61.300 0.014 0.000 1.083 18 I CB 3.083 41.117 38.000 0.056 0.000 1.245 18 I HN 0.610 8.764 8.210 -0.094 0.000 0.434 19 H N 6.471 125.555 119.070 0.022 0.000 2.604 19 H HA 0.302 5.003 4.556 0.017 -0.135 0.306 19 H C -0.193 175.148 175.328 0.021 0.000 1.075 19 H CA -0.754 55.304 56.048 0.018 0.000 1.357 19 H CB 0.485 30.254 29.762 0.011 0.000 1.426 19 H HN 0.353 8.840 8.280 0.346 0.000 0.470 20 K N 4.677 125.133 120.400 0.094 0.000 2.319 20 K HA -0.052 4.428 4.320 0.062 -0.123 0.265 20 K C -0.817 175.820 176.600 0.062 0.000 1.000 20 K CA 0.534 56.858 56.287 0.061 0.000 0.943 20 K CB 0.862 33.376 32.500 0.023 0.000 0.950 20 K HN 0.355 8.660 8.250 0.060 -0.020 0.485 21 L N 1.471 122.719 121.223 0.043 0.000 2.313 21 L HA 0.292 4.653 4.340 0.035 0.000 0.283 21 L C -1.082 175.798 176.870 0.017 0.000 1.013 21 L CA -2.064 52.795 54.840 0.032 0.000 0.816 21 L CB 2.996 45.074 42.059 0.031 0.000 1.236 21 L HN 0.171 8.424 8.230 0.037 0.000 0.419 22 R N 6.272 126.781 120.500 0.014 0.000 2.351 22 R HA 0.067 4.612 4.340 0.003 -0.203 0.318 22 R C -0.242 176.061 176.300 0.003 0.000 1.055 22 R CA 0.569 56.672 56.100 0.006 0.000 0.968 22 R CB 0.076 30.380 30.300 0.006 0.000 0.974 22 R HN 0.556 8.835 8.270 0.016 0.000 0.439 23 Q N 9.530 129.330 119.800 -0.001 0.000 2.916 23 Q HA 0.072 4.413 4.340 0.000 0.000 0.314 23 Q C -0.161 175.837 176.000 -0.004 0.000 1.194 23 Q CA -1.370 54.432 55.803 -0.002 0.000 1.079 23 Q CB -0.288 28.448 28.738 -0.004 0.000 1.322 23 Q HN 0.134 8.402 8.270 -0.003 0.000 0.500 24 G N 4.545 113.343 108.800 -0.003 0.000 2.779 24 G HA2 -0.456 3.501 3.960 -0.004 0.000 0.284 24 G HA3 -0.456 3.502 3.960 -0.002 0.000 0.284 24 G C 0.341 175.238 174.900 -0.005 0.000 1.326 24 G CA 1.017 46.115 45.100 -0.003 0.000 0.983 24 G HN -0.058 8.231 8.290 -0.001 0.000 0.555 25 E N 5.383 125.579 120.200 -0.007 0.000 2.340 25 E HA -0.046 4.299 4.350 -0.007 0.000 0.194 25 E C -0.169 176.424 176.600 -0.011 0.000 0.996 25 E CA -0.166 56.229 56.400 -0.008 0.000 0.869 25 E CB 0.719 30.414 29.700 -0.009 0.000 0.835 25 E HN 0.332 8.687 8.360 -0.007 0.000 0.493 26 N N -0.330 118.363 118.700 -0.013 0.000 2.493 26 N HA 0.145 4.873 4.740 -0.020 0.000 0.275 26 N C -2.265 173.236 175.510 -0.015 0.000 1.186 26 N CA -0.379 52.661 53.050 -0.018 0.000 0.978 26 N CB 1.220 39.693 38.487 -0.022 0.000 1.184 26 N HN -0.673 7.699 8.380 -0.012 0.000 0.487 27 L N -0.044 121.168 121.223 -0.020 0.000 2.313 27 L HA 0.386 4.870 4.340 -0.006 -0.148 0.283 27 L C -0.556 176.299 176.870 -0.025 0.000 1.013 27 L CA -0.849 53.982 54.840 -0.014 0.000 0.816 27 L CB 1.802 43.853 42.059 -0.013 0.000 1.236 27 L HN 0.140 8.355 8.230 -0.025 0.000 0.419 28 I N -1.392 119.168 120.570 -0.017 0.000 2.892 28 I HA 0.482 4.620 4.170 -0.054 0.000 0.306 28 I C -0.716 175.398 176.117 -0.006 0.000 1.078 28 I CA -1.931 59.350 61.300 -0.032 0.000 1.032 28 I CB 3.662 41.639 38.000 -0.038 0.000 1.229 28 I HN 0.526 8.733 8.210 -0.005 0.000 0.435 29 L N 2.924 124.131 121.223 -0.026 0.000 2.408 29 L HA 0.079 4.473 4.340 0.090 0.000 0.215 29 L C 0.789 177.741 176.870 0.137 0.000 1.081 29 L CA 0.756 55.636 54.840 0.067 0.000 0.840 29 L CB 0.573 42.686 42.059 0.091 0.000 1.002 29 L HN 0.600 8.778 8.230 -0.086 0.000 0.468 30 G N -4.963 103.871 108.800 0.056 0.000 2.203 30 G HA2 -0.342 3.687 3.960 0.114 0.000 0.231 30 G HA3 -0.342 3.648 3.960 0.050 0.000 0.231 30 G C -1.058 173.973 174.900 0.218 0.000 1.058 30 G CA -0.050 45.111 45.100 0.101 0.000 0.781 30 G HN -0.119 8.152 8.290 -0.032 0.000 0.496 31 F N -5.439 114.502 119.950 -0.015 0.000 2.745 31 F HA 0.508 5.102 4.527 -0.016 -0.076 0.316 31 F C -2.698 173.092 175.800 -0.017 0.000 1.155 31 F CA -2.479 55.509 58.000 -0.020 0.000 0.937 31 F CB 2.644 41.625 39.000 -0.033 0.000 1.361 31 F HN -0.752 7.476 8.300 -0.119 0.000 0.472 32 S N 0.642 116.433 115.700 0.152 0.000 2.536 32 S HA 0.445 4.848 4.470 -0.110 0.000 0.298 32 S C -1.563 173.128 174.600 0.151 0.000 1.083 32 S CA -0.980 57.239 58.200 0.032 0.000 0.995 32 S CB 2.687 65.925 63.200 0.063 0.000 1.058 32 S HN 0.150 8.636 8.310 0.293 0.000 0.488 33 I N -2.163 118.447 120.570 0.066 0.000 2.648 33 I HA 0.975 5.456 4.170 0.183 -0.201 0.304 33 I C -0.505 175.743 176.117 0.218 0.000 1.009 33 I CA -2.648 58.728 61.300 0.127 0.000 1.114 33 I CB 3.738 41.747 38.000 0.015 0.000 1.293 33 I HN 0.217 8.422 8.210 -0.009 0.000 0.449 34 G N 0.135 109.093 108.800 0.263 0.000 2.605 34 G HA2 0.355 4.486 3.960 0.284 0.000 0.296 34 G HA3 0.355 4.583 3.960 0.447 0.000 0.296 34 G C -1.996 173.114 174.900 0.349 0.000 1.304 34 G CA -1.222 44.082 45.100 0.341 0.000 0.941 34 G HN 0.297 8.730 8.290 0.239 0.000 0.475 35 G N -2.004 107.002 108.800 0.343 0.000 2.526 35 G HA2 -0.314 4.041 3.960 0.299 0.000 0.250 35 G HA3 -0.314 3.773 3.960 0.211 0.000 0.250 35 G C -1.819 173.259 174.900 0.298 0.000 1.289 35 G CA -0.314 44.955 45.100 0.281 0.000 0.947 35 G HN 0.062 8.532 8.290 0.300 0.000 0.517 36 G N -2.972 105.954 108.800 0.209 0.000 2.525 36 G HA2 -0.203 3.952 3.960 0.196 0.000 0.685 36 G HA3 -0.203 3.966 3.960 0.147 -0.121 0.685 36 G C 0.693 175.669 174.900 0.126 0.000 1.285 36 G CA -0.652 44.550 45.100 0.169 0.000 0.849 36 G HN -0.482 7.927 8.290 0.198 0.000 0.653 37 I N -3.736 116.896 120.570 0.104 0.000 2.756 37 I HA -0.255 3.962 4.170 0.078 0.000 0.262 37 I C -0.403 175.754 176.117 0.067 0.000 1.225 37 I CA 2.094 63.442 61.300 0.080 0.000 1.472 37 I CB -0.198 37.844 38.000 0.071 0.000 1.094 37 I HN -0.023 8.250 8.210 0.104 0.000 0.454 38 D N -3.323 117.121 120.400 0.073 0.000 2.355 38 D HA -0.156 4.511 4.640 0.045 0.000 0.218 38 D C 0.314 176.637 176.300 0.039 0.000 1.004 38 D CA 0.312 54.344 54.000 0.053 0.000 0.880 38 D CB -0.424 40.410 40.800 0.057 0.000 0.911 38 D HN 0.053 8.435 8.370 0.088 0.041 0.528 39 Q N 0.088 119.916 119.800 0.047 0.000 2.215 39 Q HA 0.146 4.489 4.340 0.005 0.000 0.256 39 Q C -0.868 175.147 176.000 0.025 0.000 0.972 39 Q CA -0.874 54.944 55.803 0.025 0.000 0.889 39 Q CB 1.657 30.415 28.738 0.033 0.000 1.281 39 Q HN -0.446 7.703 8.270 0.066 0.161 0.456 40 D N 0.404 120.810 120.400 0.010 0.000 2.352 40 D HA 0.121 4.768 4.640 0.012 0.000 0.245 40 D C 0.057 176.363 176.300 0.009 0.000 1.224 40 D CA -3.354 50.651 54.000 0.008 0.000 0.879 40 D CB 0.799 41.597 40.800 -0.002 0.000 1.057 40 D HN 0.279 8.649 8.370 -0.000 0.000 0.491 41 P HA -0.096 4.337 4.420 0.022 0.000 0.226 41 P C 0.998 178.291 177.300 -0.012 0.000 1.153 41 P CA 0.952 64.061 63.100 0.014 0.000 0.777 41 P CB 0.313 32.029 31.700 0.028 0.000 0.794 42 S N -0.908 114.784 115.700 -0.013 0.000 2.442 42 S HA -0.279 4.174 4.470 -0.029 0.000 0.236 42 S C 1.215 175.792 174.600 -0.038 0.000 1.007 42 S CA 2.280 60.465 58.200 -0.025 0.000 0.965 42 S CB -0.336 62.852 63.200 -0.019 0.000 0.773 42 S HN -0.279 8.249 8.310 -0.007 -0.221 0.504 43 Q N -2.108 117.673 119.800 -0.032 0.000 2.403 43 Q HA 0.069 4.382 4.340 -0.045 0.000 0.203 43 Q C 0.174 176.143 176.000 -0.051 0.000 0.932 43 Q CA -0.503 55.277 55.803 -0.038 0.000 0.945 43 Q CB 0.092 28.817 28.738 -0.023 0.000 1.045 43 Q HN -0.593 7.618 8.270 -0.022 0.046 0.511 44 N N 2.321 120.984 118.700 -0.063 0.000 2.420 44 N HA 0.289 5.004 4.740 -0.043 0.000 0.249 44 N C -1.026 174.371 175.510 -0.188 0.000 1.033 44 N CA -2.878 50.118 53.050 -0.089 0.000 0.944 44 N CB 1.232 39.656 38.487 -0.106 0.000 1.113 44 N HN -0.642 7.649 8.380 -0.059 0.054 0.502 45 P HA 0.094 4.333 4.420 -0.302 0.000 0.240 45 P C 0.097 177.084 177.300 -0.523 0.000 1.190 45 P CA 0.962 63.791 63.100 -0.452 0.000 0.781 45 P CB 0.312 31.647 31.700 -0.608 0.000 0.931 46 F N -1.369 118.465 119.950 -0.193 0.000 2.569 46 F HA -0.080 4.400 4.527 -0.079 0.000 0.295 46 F C -0.318 175.334 175.800 -0.247 0.000 1.115 46 F CA 1.008 58.899 58.000 -0.182 0.000 1.450 46 F CB -0.059 38.861 39.000 -0.134 0.000 1.107 46 F HN -0.246 8.130 8.300 -0.302 -0.257 0.563 47 S N -2.287 113.237 115.700 -0.294 0.000 2.576 47 S HA -0.144 4.269 4.470 -0.095 0.000 0.276 47 S C 0.153 174.732 174.600 -0.035 0.000 1.339 47 S CA -0.776 57.304 58.200 -0.200 0.000 1.039 47 S CB 2.107 65.152 63.200 -0.259 0.000 0.902 47 S HN -0.883 7.331 8.310 -0.358 -0.119 0.516 48 E N 1.643 121.869 120.200 0.044 0.000 2.230 48 E HA -0.210 4.151 4.350 0.019 0.000 0.192 48 E C -1.162 175.450 176.600 0.020 0.000 0.987 48 E CA 1.313 57.734 56.400 0.035 0.000 0.841 48 E CB 0.442 30.178 29.700 0.059 0.000 0.783 48 E HN 0.556 8.973 8.360 0.096 0.000 0.481 49 D N -0.305 120.113 120.400 0.030 0.000 2.440 49 D HA 0.115 4.765 4.640 0.016 0.000 0.239 49 D C 0.176 176.482 176.300 0.011 0.000 1.084 49 D CA -0.937 53.078 54.000 0.024 0.000 0.843 49 D CB 1.059 41.885 40.800 0.043 0.000 1.097 49 D HN -0.242 8.156 8.370 0.047 0.000 0.531 50 K N 5.335 125.732 120.400 -0.005 0.000 2.551 50 K HA -0.011 4.290 4.320 -0.031 0.000 0.192 50 K C 0.469 177.069 176.600 -0.000 0.000 1.027 50 K CA -0.011 56.266 56.287 -0.017 0.000 1.059 50 K CB -1.068 31.417 32.500 -0.025 0.000 0.831 50 K HN 0.520 8.767 8.250 -0.005 0.000 0.508 51 T N -4.911 109.653 114.554 0.016 0.000 3.086 51 T HA 0.012 4.375 4.350 0.021 0.000 0.250 51 T C -0.697 174.030 174.700 0.046 0.000 1.074 51 T CA -0.493 61.623 62.100 0.026 0.000 0.988 51 T CB 0.413 69.296 68.868 0.025 0.000 0.988 51 T HN -0.184 8.350 8.240 0.018 -0.283 0.530 52 D N 2.557 122.993 120.400 0.059 0.000 2.346 52 D HA -0.143 4.560 4.640 0.105 0.000 0.260 52 D C -0.348 176.028 176.300 0.126 0.000 1.252 52 D CA 0.484 54.549 54.000 0.109 0.000 0.895 52 D CB 0.064 40.957 40.800 0.156 0.000 1.097 52 D HN -0.558 7.785 8.370 0.047 0.055 0.489 53 K N 4.596 125.070 120.400 0.123 0.000 2.437 53 K HA 0.079 4.469 4.320 0.117 0.000 0.198 53 K C 0.220 176.921 176.600 0.168 0.000 1.024 53 K CA -0.528 55.834 56.287 0.125 0.000 1.148 53 K CB -0.064 32.491 32.500 0.091 0.000 0.860 53 K HN 0.117 8.433 8.250 0.110 0.000 0.515 54 G N 0.013 108.947 108.800 0.224 0.000 2.653 54 G HA2 -0.007 4.057 3.960 0.174 0.000 0.265 54 G HA3 -0.007 4.036 3.960 0.138 0.000 0.265 54 G C -1.615 173.448 174.900 0.271 0.000 1.237 54 G CA -0.805 44.416 45.100 0.201 0.000 0.946 54 G HN -0.184 8.499 8.290 0.254 -0.240 0.522 55 I N -0.403 120.241 120.570 0.123 0.000 2.325 55 I HA 0.399 4.865 4.170 0.208 -0.171 0.291 55 I C -0.983 175.145 176.117 0.018 0.000 1.019 55 I CA -2.106 59.267 61.300 0.123 0.000 1.302 55 I CB -1.161 36.869 38.000 0.049 0.000 1.401 55 I HN 0.217 8.452 8.210 0.042 0.000 0.485 56 Y N 6.543 126.880 120.300 0.061 0.000 2.429 56 Y HA 0.373 5.079 4.550 -0.017 -0.166 0.342 56 Y C -0.137 175.742 175.900 -0.036 0.000 1.004 56 Y CA -1.925 56.177 58.100 0.003 0.000 1.075 56 Y CB 3.987 42.466 38.460 0.031 0.000 1.214 56 Y HN 0.645 9.149 8.280 0.373 0.000 0.455 57 V N 3.388 123.297 119.914 -0.009 0.000 2.421 57 V HA 0.010 4.366 4.120 0.110 -0.171 0.271 57 V C 0.624 176.566 176.094 -0.253 0.000 1.031 57 V CA 1.044 63.314 62.300 -0.051 0.000 1.032 57 V CB -1.023 30.691 31.823 -0.181 0.000 1.009 57 V HN 0.554 8.697 8.190 -0.078 0.000 0.477 58 T N 6.625 121.105 114.554 -0.124 0.000 3.037 58 T HA 0.207 4.110 4.350 -0.745 0.000 0.251 58 T C 0.095 174.766 174.700 -0.047 0.000 1.079 58 T CA -0.096 61.873 62.100 -0.218 0.000 1.067 58 T CB 0.875 69.812 68.868 0.114 0.000 0.948 58 T HN 0.503 8.764 8.240 0.035 0.000 0.496 59 R N -0.574 119.939 120.500 0.023 0.000 2.643 59 R HA 0.279 4.651 4.340 0.054 0.000 0.269 59 R C -2.409 173.946 176.300 0.092 0.000 1.037 59 R CA -0.947 55.192 56.100 0.065 0.000 0.894 59 R CB 3.619 33.971 30.300 0.086 0.000 1.238 59 R HN -0.755 7.549 8.270 0.056 0.000 0.459 60 V N 3.055 123.010 119.914 0.069 0.000 2.483 60 V HA 0.238 4.445 4.120 0.145 0.000 0.297 60 V C -0.371 175.765 176.094 0.071 0.000 1.027 60 V CA -0.795 61.554 62.300 0.082 0.000 0.855 60 V CB 2.753 34.588 31.823 0.020 0.000 0.995 60 V HN 0.408 8.630 8.190 0.053 0.000 0.424 61 S N 8.996 124.747 115.700 0.085 0.000 2.488 61 S HA -0.048 4.453 4.470 0.052 0.000 0.278 61 S C -0.462 174.166 174.600 0.046 0.000 1.259 61 S CA 0.798 59.033 58.200 0.059 0.000 1.061 61 S CB 0.670 63.904 63.200 0.056 0.000 0.910 61 S HN 0.201 8.579 8.310 0.113 0.000 0.491 62 E N 6.822 127.044 120.200 0.036 0.000 2.417 62 E HA -0.364 4.002 4.350 0.026 0.000 0.261 62 E C 1.156 177.772 176.600 0.025 0.000 1.000 62 E CA 0.932 57.349 56.400 0.028 0.000 0.919 62 E CB -0.126 29.588 29.700 0.024 0.000 0.955 62 E HN 0.435 8.816 8.360 0.035 0.000 0.455 63 G N 6.880 115.694 108.800 0.023 0.000 2.176 63 G HA2 -0.370 3.601 3.960 0.018 0.000 0.253 63 G HA3 -0.370 3.600 3.960 0.017 0.000 0.253 63 G C -0.723 174.192 174.900 0.025 0.000 0.979 63 G CA -0.166 44.947 45.100 0.020 0.000 0.641 63 G HN 0.615 9.267 8.290 0.022 -0.349 0.530 64 G N 0.314 109.134 108.800 0.034 0.000 2.557 64 G HA2 0.409 4.401 3.960 0.053 0.000 0.292 64 G HA3 0.409 4.392 3.960 0.038 0.000 0.292 64 G C -1.913 173.017 174.900 0.051 0.000 1.237 64 G CA -2.031 43.096 45.100 0.044 0.000 0.978 64 G HN -0.578 7.679 8.290 0.037 0.055 0.498 65 P HA -0.270 4.187 4.420 0.062 0.000 0.216 65 P C 0.728 178.072 177.300 0.074 0.000 1.153 65 P CA 2.187 65.332 63.100 0.074 0.000 0.848 65 P CB 0.258 32.012 31.700 0.091 0.000 0.787 66 A N -2.514 120.365 122.820 0.098 0.000 1.877 66 A HA -0.324 4.010 4.320 0.023 0.000 0.216 66 A C 1.762 179.341 177.584 -0.008 0.000 1.186 66 A CA 3.397 55.463 52.037 0.048 0.000 0.620 66 A CB -1.034 18.031 19.000 0.108 0.000 0.822 66 A HN -0.240 7.988 8.150 0.131 0.000 0.443 67 E N -0.564 119.645 120.200 0.015 0.000 2.058 67 E HA -0.288 4.050 4.350 -0.019 0.000 0.194 67 E C 2.787 179.386 176.600 -0.002 0.000 0.997 67 E CA 2.864 59.264 56.400 -0.001 0.000 0.801 67 E CB -0.037 29.672 29.700 0.014 0.000 0.746 67 E HN -0.078 8.306 8.360 0.040 0.000 0.450 68 I N -1.515 119.062 120.570 0.012 0.000 2.361 68 I HA -0.292 3.882 4.170 0.006 0.000 0.251 68 I C 1.529 177.651 176.117 0.008 0.000 1.133 68 I CA 1.742 63.049 61.300 0.010 0.000 1.413 68 I CB -1.120 36.890 38.000 0.016 0.000 1.073 68 I HN -0.306 7.916 8.210 0.021 0.000 0.424 69 A N -3.681 119.146 122.820 0.012 0.000 2.168 69 A HA -0.114 4.219 4.320 0.023 0.000 0.215 69 A C -0.111 177.462 177.584 -0.019 0.000 1.152 69 A CA 0.806 52.849 52.037 0.009 0.000 0.716 69 A CB 0.811 19.821 19.000 0.018 0.000 0.794 69 A HN -0.370 7.778 8.150 0.016 0.011 0.465 70 G N -4.161 104.620 108.800 -0.032 0.000 2.163 70 G HA2 -0.269 3.668 3.960 -0.039 0.000 0.213 70 G HA3 -0.269 3.670 3.960 -0.035 0.000 0.213 70 G C -0.965 173.888 174.900 -0.078 0.000 0.991 70 G CA -0.339 44.734 45.100 -0.044 0.000 0.653 70 G HN -0.588 7.523 8.290 -0.028 0.162 0.518 71 L N 1.030 122.183 121.223 -0.117 0.000 2.456 71 L HA 0.043 4.268 4.340 -0.192 0.000 0.272 71 L C -1.507 175.273 176.870 -0.150 0.000 1.189 71 L CA 0.925 55.651 54.840 -0.191 0.000 0.846 71 L CB 0.998 42.854 42.059 -0.339 0.000 1.111 71 L HN -0.654 7.510 8.230 -0.111 0.000 0.475 72 Q N 3.543 123.253 119.800 -0.149 0.000 2.394 72 Q HA 0.348 4.639 4.340 -0.082 0.000 0.273 72 Q C -0.880 175.046 176.000 -0.125 0.000 1.089 72 Q CA -2.460 53.282 55.803 -0.101 0.000 0.812 72 Q CB 3.688 32.389 28.738 -0.061 0.000 1.353 72 Q HN 0.115 8.614 8.270 -0.168 -0.330 0.438 73 I N 1.622 122.133 120.570 -0.099 0.000 2.775 73 I HA -0.647 3.495 4.170 -0.229 -0.109 0.290 73 I C 1.401 177.416 176.117 -0.171 0.000 1.203 73 I CA 2.424 63.625 61.300 -0.165 0.000 1.433 73 I CB -0.433 37.518 38.000 -0.082 0.000 1.354 73 I HN 0.439 8.611 8.210 -0.064 0.000 0.579 74 G N 6.656 115.239 108.800 -0.362 0.000 2.213 74 G HA2 -0.398 3.606 3.960 0.073 0.000 0.236 74 G HA3 -0.398 3.445 3.960 -0.196 0.000 0.236 74 G C -0.152 174.784 174.900 0.060 0.000 0.991 74 G CA -0.496 44.544 45.100 -0.100 0.000 0.629 74 G HN 0.752 8.714 8.290 -0.546 0.000 0.517 75 D N 2.603 122.953 120.400 -0.084 0.000 2.455 75 D HA -0.067 4.653 4.640 -0.100 -0.139 0.241 75 D C -1.186 174.952 176.300 -0.269 0.000 1.138 75 D CA 1.092 55.010 54.000 -0.137 0.000 0.877 75 D CB 0.383 41.076 40.800 -0.179 0.000 1.187 75 D HN -0.536 7.689 8.370 -0.131 0.066 0.451 76 K N 4.038 124.201 120.400 -0.394 0.000 2.234 76 K HA 0.445 4.339 4.320 -0.959 -0.148 0.277 76 K C -0.611 175.786 176.600 -0.338 0.000 1.038 76 K CA -0.943 54.939 56.287 -0.676 0.000 0.888 76 K CB 1.896 33.937 32.500 -0.765 0.000 1.091 76 K HN -0.059 8.021 8.250 -0.284 0.000 0.467 77 I N 8.446 128.858 120.570 -0.264 0.000 2.337 77 I HA -0.133 3.958 4.170 -0.132 0.000 0.291 77 I C -0.796 175.268 176.117 -0.089 0.000 1.046 77 I CA 0.999 62.219 61.300 -0.134 0.000 1.324 77 I CB 0.037 38.000 38.000 -0.061 0.000 1.409 77 I HN 0.523 8.562 8.210 -0.285 0.000 0.494 78 M N 5.876 125.437 119.600 -0.066 0.000 2.545 78 M HA 0.117 4.575 4.480 -0.037 0.000 0.264 78 M C -0.190 176.113 176.300 0.004 0.000 1.155 78 M CA -0.391 54.888 55.300 -0.036 0.000 1.162 78 M CB 0.584 33.158 32.600 -0.042 0.000 1.330 78 M HN 0.499 8.748 8.290 -0.069 0.000 0.479 79 Q N -1.561 118.248 119.800 0.013 0.000 2.353 79 Q HA 0.737 5.338 4.340 0.085 -0.210 0.275 79 Q C -2.172 173.863 176.000 0.060 0.000 1.029 79 Q CA -0.659 55.175 55.803 0.051 0.000 0.848 79 Q CB 4.968 33.722 28.738 0.027 0.000 1.390 79 Q HN -0.665 7.603 8.270 -0.003 0.000 0.401 80 V N 3.893 123.874 119.914 0.111 0.000 2.447 80 V HA 0.436 4.751 4.120 0.052 -0.164 0.292 80 V C -0.477 175.681 176.094 0.107 0.000 1.021 80 V CA -1.557 60.793 62.300 0.083 0.000 0.850 80 V CB 1.982 33.842 31.823 0.062 0.000 1.005 80 V HN 0.489 8.781 8.190 0.171 0.000 0.426 81 N N 7.363 126.101 118.700 0.064 0.000 2.716 81 N HA -0.378 4.385 4.740 0.038 0.000 0.250 81 N C -0.507 175.067 175.510 0.107 0.000 1.033 81 N CA 1.539 54.626 53.050 0.063 0.000 0.727 81 N CB -1.241 37.273 38.487 0.044 0.000 0.950 81 N HN 0.927 9.331 8.380 0.041 0.000 0.541 82 G N -6.478 102.381 108.800 0.098 0.000 2.199 82 G HA2 -0.412 3.594 3.960 0.076 0.000 0.254 82 G HA3 -0.412 3.576 3.960 0.046 0.000 0.254 82 G C -0.481 174.487 174.900 0.113 0.000 0.982 82 G CA -0.157 44.993 45.100 0.083 0.000 0.632 82 G HN 0.181 8.506 8.290 0.079 0.013 0.529 83 W N 1.386 122.677 121.300 -0.015 0.000 2.338 83 W HA 0.033 4.686 4.660 -0.012 0.000 0.307 83 W C -2.028 174.483 176.519 -0.015 0.000 1.167 83 W CA -0.216 57.121 57.345 -0.013 0.000 1.208 83 W CB 1.169 30.622 29.460 -0.013 0.000 1.228 83 W HN -0.307 7.906 8.180 0.343 0.173 0.499 84 D N 7.255 127.573 120.400 -0.137 0.000 2.351 84 D HA 0.011 4.791 4.640 0.019 -0.129 0.251 84 D C -0.379 176.000 176.300 0.132 0.000 1.137 84 D CA 0.687 54.670 54.000 -0.028 0.000 0.879 84 D CB 1.527 42.252 40.800 -0.125 0.000 1.181 84 D HN 0.294 8.404 8.370 -0.434 0.000 0.448 85 M N 3.509 123.184 119.600 0.126 0.000 2.346 85 M HA 0.302 4.914 4.480 0.219 0.000 0.280 85 M C 1.627 177.976 176.300 0.082 0.000 1.075 85 M CA -0.876 54.511 55.300 0.146 0.000 0.989 85 M CB 0.798 33.462 32.600 0.107 0.000 1.447 85 M HN 0.499 8.740 8.290 0.077 0.095 0.511 86 T N 0.778 115.362 114.554 0.051 0.000 2.951 86 T HA -0.142 4.227 4.350 0.032 0.000 0.268 86 T C 0.403 175.136 174.700 0.055 0.000 1.073 86 T CA 3.661 65.784 62.100 0.038 0.000 1.134 86 T CB 0.319 69.197 68.868 0.017 0.000 0.884 86 T HN -0.115 8.445 8.240 0.040 -0.296 0.479 87 M N -0.764 118.874 119.600 0.064 0.000 2.747 87 M HA 0.242 4.762 4.480 0.068 0.000 0.402 87 M C -1.107 175.246 176.300 0.088 0.000 1.238 87 M CA -0.585 54.755 55.300 0.067 0.000 0.877 87 M CB 1.188 33.816 32.600 0.046 0.000 1.424 87 M HN -0.356 7.947 8.290 0.068 0.028 0.511 88 V N -2.062 117.919 119.914 0.111 0.000 3.083 88 V HA 0.379 4.687 4.120 0.134 -0.107 0.306 88 V C 0.474 176.629 176.094 0.102 0.000 1.077 88 V CA -1.854 60.522 62.300 0.126 0.000 1.073 88 V CB 1.171 33.087 31.823 0.155 0.000 1.081 88 V HN -0.825 7.432 8.190 0.111 0.000 0.474 89 T N -1.858 112.752 114.554 0.094 0.000 2.788 89 T HA 0.073 4.593 4.350 0.109 -0.105 0.287 89 T C 1.091 175.855 174.700 0.106 0.000 1.007 89 T CA -0.769 61.391 62.100 0.100 0.000 1.005 89 T CB 1.744 70.664 68.868 0.087 0.000 1.012 89 T HN -0.036 8.577 8.240 0.093 -0.317 0.530 90 H N 2.445 121.538 119.070 0.039 0.000 2.319 90 H HA -0.383 4.198 4.556 0.042 0.000 0.299 90 H C 1.746 177.079 175.328 0.009 0.000 1.092 90 H CA 5.256 61.324 56.048 0.032 0.000 1.302 90 H CB 0.453 30.234 29.762 0.032 0.000 1.373 90 H HN 0.110 8.852 8.280 0.243 -0.317 0.497 91 D N -3.222 117.238 120.400 0.100 0.000 2.183 91 D HA -0.224 4.418 4.640 0.004 0.000 0.203 91 D C 2.226 178.496 176.300 -0.050 0.000 0.969 91 D CA 3.179 57.192 54.000 0.021 0.000 0.842 91 D CB -0.150 40.678 40.800 0.047 0.000 0.957 91 D HN 0.208 8.668 8.370 0.150 0.000 0.484 92 Q N -0.404 119.377 119.800 -0.031 0.000 2.135 92 Q HA -0.377 3.906 4.340 -0.096 0.000 0.204 92 Q C 2.345 178.270 176.000 -0.125 0.000 0.981 92 Q CA 3.073 58.835 55.803 -0.069 0.000 0.856 92 Q CB -0.018 28.719 28.738 -0.001 0.000 0.902 92 Q HN -0.427 7.846 8.270 0.006 0.000 0.425 93 A N -0.343 122.414 122.820 -0.105 0.000 1.898 93 A HA -0.240 4.020 4.320 -0.100 0.000 0.216 93 A C 1.473 178.955 177.584 -0.170 0.000 1.181 93 A CA 2.675 54.638 52.037 -0.124 0.000 0.620 93 A CB -0.574 18.356 19.000 -0.116 0.000 0.819 93 A HN -0.374 7.726 8.150 -0.083 0.000 0.442 94 R N -1.623 118.750 120.500 -0.211 0.000 2.083 94 R HA -0.362 3.847 4.340 -0.219 0.000 0.237 94 R C 2.406 178.608 176.300 -0.163 0.000 1.137 94 R CA 3.344 59.324 56.100 -0.199 0.000 0.951 94 R CB -0.191 30.006 30.300 -0.172 0.000 0.851 94 R HN -0.361 7.770 8.270 -0.232 0.000 0.434 95 K N -1.824 118.482 120.400 -0.156 0.000 2.057 95 K HA -0.237 4.002 4.320 -0.136 0.000 0.207 95 K C 3.007 179.490 176.600 -0.196 0.000 1.049 95 K CA 3.106 59.296 56.287 -0.161 0.000 0.931 95 K CB -0.306 32.095 32.500 -0.165 0.000 0.714 95 K HN -0.209 7.951 8.250 -0.150 0.000 0.440 96 R N -2.757 117.597 120.500 -0.243 0.000 2.148 96 R HA -0.203 3.955 4.340 -0.305 0.000 0.227 96 R C 2.018 178.222 176.300 -0.160 0.000 1.103 96 R CA 2.342 58.282 56.100 -0.266 0.000 0.983 96 R CB -0.168 29.926 30.300 -0.343 0.000 0.874 96 R HN -0.451 7.672 8.270 -0.245 0.000 0.451 97 L N -5.395 115.746 121.223 -0.137 0.000 2.529 97 L HA 0.047 4.347 4.340 -0.067 0.000 0.223 97 L C 0.182 176.983 176.870 -0.115 0.000 1.113 97 L CA 0.367 55.144 54.840 -0.105 0.000 0.861 97 L CB 0.789 42.771 42.059 -0.128 0.000 1.012 97 L HN -0.793 7.212 8.230 -0.152 0.135 0.461 98 T N -7.707 106.774 114.554 -0.122 0.000 3.252 98 T HA 0.102 4.391 4.350 -0.102 0.000 0.286 98 T C -0.535 174.113 174.700 -0.088 0.000 1.013 98 T CA -2.071 59.965 62.100 -0.107 0.000 0.914 98 T CB 0.781 69.581 68.868 -0.113 0.000 1.131 98 T HN -0.811 7.308 8.240 -0.130 0.043 0.529 99 K N 1.938 122.285 120.400 -0.088 0.000 2.402 99 K HA -0.114 4.159 4.320 -0.077 0.000 0.285 99 K C 1.240 177.806 176.600 -0.056 0.000 1.054 99 K CA 0.259 56.500 56.287 -0.076 0.000 1.001 99 K CB -0.264 32.188 32.500 -0.081 0.000 0.946 99 K HN -0.053 8.140 8.250 -0.094 0.000 0.473 100 R N 4.048 124.520 120.500 -0.048 0.000 2.152 100 R HA -0.348 3.971 4.340 -0.035 0.000 0.232 100 R C 1.941 178.224 176.300 -0.028 0.000 1.117 100 R CA 2.360 58.438 56.100 -0.035 0.000 0.981 100 R CB -0.313 29.968 30.300 -0.031 0.000 0.870 100 R HN 0.667 8.908 8.270 -0.049 0.000 0.451 101 S N -0.817 114.865 115.700 -0.030 0.000 2.447 101 S HA -0.079 4.380 4.470 -0.018 0.000 0.233 101 S C 0.248 174.835 174.600 -0.021 0.000 1.006 101 S CA 0.870 59.056 58.200 -0.023 0.000 0.957 101 S CB 0.044 63.229 63.200 -0.025 0.000 0.773 101 S HN -0.063 nan 8.310 nan 0.000 0.507 102 E N 2.682 122.865 120.200 -0.029 0.000 2.092 102 E HA 0.119 4.454 4.350 -0.024 0.000 0.271 102 E C -1.397 175.187 176.600 -0.027 0.000 0.919 102 E CA -0.341 56.042 56.400 -0.029 0.000 0.760 102 E CB 1.275 30.952 29.700 -0.038 0.000 1.106 102 E HN -0.522 7.667 8.360 -0.034 0.150 0.408 103 E N 6.001 126.189 120.200 -0.020 0.000 2.230 103 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 103 E C -1.113 175.462 176.600 -0.041 0.000 0.987 103 E CA 1.856 58.251 56.400 -0.008 0.000 0.841 103 E CB 0.191 29.904 29.700 0.021 0.000 0.783 103 E HN 0.620 8.970 8.360 -0.016 0.000 0.481 104 V N -2.500 117.361 119.914 -0.089 0.000 2.604 104 V HA 0.538 4.685 4.120 -0.252 -0.179 0.305 104 V C -0.388 175.633 176.094 -0.122 0.000 1.043 104 V CA -1.485 60.698 62.300 -0.196 0.000 0.888 104 V CB 2.556 34.205 31.823 -0.289 0.000 0.995 104 V HN -0.669 7.479 8.190 -0.070 0.000 0.429 105 V N 7.825 127.674 119.914 -0.110 0.000 2.448 105 V HA 0.179 4.413 4.120 -0.044 -0.141 0.295 105 V C -1.633 174.427 176.094 -0.056 0.000 1.025 105 V CA -1.073 61.197 62.300 -0.051 0.000 0.859 105 V CB 3.035 34.860 31.823 0.004 0.000 0.988 105 V HN 0.595 8.708 8.190 -0.128 0.000 0.431 106 R N 6.782 127.259 120.500 -0.039 0.000 2.295 106 R HA 0.538 4.995 4.340 -0.044 -0.143 0.324 106 R C -1.210 175.082 176.300 -0.014 0.000 0.968 106 R CA -1.182 54.899 56.100 -0.033 0.000 0.837 106 R CB 1.566 31.849 30.300 -0.028 0.000 1.133 106 R HN 0.608 9.210 8.270 -0.028 -0.349 0.450 107 L N 3.107 124.315 121.223 -0.025 0.000 2.342 107 L HA 0.894 5.443 4.340 -0.010 -0.215 0.271 107 L C -1.596 175.253 176.870 -0.035 0.000 1.008 107 L CA -1.725 53.098 54.840 -0.027 0.000 0.818 107 L CB 3.498 45.522 42.059 -0.059 0.000 1.296 107 L HN 0.926 9.135 8.230 -0.035 0.000 0.427 108 L N 3.590 124.794 121.223 -0.030 0.000 2.296 108 L HA 0.637 5.101 4.340 -0.042 -0.149 0.286 108 L C -1.859 174.975 176.870 -0.060 0.000 1.023 108 L CA -1.238 53.579 54.840 -0.039 0.000 0.812 108 L CB 2.681 44.724 42.059 -0.027 0.000 1.223 108 L HN -0.040 8.178 8.230 -0.019 0.000 0.421 109 V N 1.803 121.672 119.914 -0.075 0.000 3.001 109 V HA 1.154 5.371 4.120 -0.112 -0.165 0.314 109 V C -1.397 174.644 176.094 -0.087 0.000 1.099 109 V CA -3.739 58.499 62.300 -0.103 0.000 0.989 109 V CB 4.174 35.917 31.823 -0.134 0.000 1.040 109 V HN 0.793 8.941 8.190 -0.069 0.000 0.434 110 T N -1.480 113.012 114.554 -0.103 0.000 2.855 110 T HA 0.744 5.262 4.350 -0.053 -0.200 0.281 110 T C -1.067 173.594 174.700 -0.065 0.000 1.007 110 T CA -2.086 59.971 62.100 -0.071 0.000 1.009 110 T CB 2.479 71.313 68.868 -0.057 0.000 0.983 110 T HN 0.327 8.486 8.240 -0.135 0.000 0.455 111 R N 3.305 123.786 120.500 -0.030 0.000 2.532 111 R HA 0.464 4.801 4.340 -0.005 0.000 0.297 111 R C -1.770 174.539 176.300 0.016 0.000 0.984 111 R CA -1.202 54.892 56.100 -0.010 0.000 0.884 111 R CB 3.553 33.840 30.300 -0.022 0.000 1.182 111 R HN 0.170 8.426 8.270 -0.024 0.000 0.442 112 Q N 5.755 125.581 119.800 0.044 0.000 2.304 112 Q HA 0.065 4.429 4.340 0.041 0.000 0.260 112 Q C -0.786 175.236 176.000 0.036 0.000 0.965 112 Q CA 0.069 55.901 55.803 0.048 0.000 0.898 112 Q CB 0.152 28.934 28.738 0.074 0.000 1.196 112 Q HN 0.518 8.825 8.270 0.062 0.000 0.402 122 M N 2.598 122.199 119.600 0.001 0.000 2.428 122 M HA 0.158 4.638 4.480 0.000 0.000 0.239 122 M C -0.130 176.170 176.300 0.000 0.000 1.121 122 M CA -0.690 54.610 55.300 0.000 0.000 1.019 122 M CB 0.634 33.233 32.600 -0.000 0.000 1.485 122 M HN 0.107 8.398 8.290 0.001 0.000 0.484 123 L N 1.965 123.189 121.223 0.000 0.000 2.433 123 L HA -0.007 4.333 4.340 0.000 0.000 0.275 123 L C -0.310 176.560 176.870 0.000 0.000 1.128 123 L CA 0.005 54.845 54.840 0.000 0.000 0.875 123 L CB 0.058 42.117 42.059 0.001 0.000 1.171 123 L HN -0.678 7.486 8.230 0.001 0.067 0.463 124 S N 6.680 122.380 115.700 -0.000 0.000 2.443 124 S HA 0.012 4.482 4.470 -0.000 0.000 0.284 124 S C -0.217 174.383 174.600 -0.000 0.000 1.206 124 S CA 0.491 58.691 58.200 -0.000 0.000 1.074 124 S CB 0.109 63.309 63.200 -0.000 0.000 0.963 124 S HN 0.280 8.590 8.310 -0.000 0.000 0.501 125 E N 6.559 126.759 120.200 0.000 0.000 2.199 125 E HA 0.163 4.513 4.350 0.000 0.000 0.269 125 E C -1.327 175.273 176.600 0.000 0.000 0.899 125 E CA -0.564 55.836 56.400 0.000 0.000 0.772 125 E CB 1.884 31.584 29.700 0.000 0.000 1.155 125 E HN 0.131 8.491 8.360 0.000 0.000 0.408 126 T N 3.784 118.338 114.554 0.000 0.000 2.840 126 T HA 0.162 4.513 4.350 0.000 0.000 0.287 126 T C -0.699 174.001 174.700 0.000 0.000 0.991 126 T CA -0.234 61.866 62.100 0.000 0.000 0.964 126 T CB 1.330 70.198 68.868 -0.000 0.000 0.954 126 T HN 0.091 8.332 8.240 0.000 0.000 0.438 127 E N 5.952 126.152 120.200 0.000 0.000 2.338 127 E HA 0.085 4.435 4.350 0.000 0.000 0.272 127 E C -0.550 176.050 176.600 0.000 0.000 1.029 127 E CA 0.444 56.844 56.400 0.000 0.000 0.872 127 E CB 0.521 30.221 29.700 0.000 0.000 1.015 127 E HN 0.270 8.630 8.360 0.000 0.000 0.417 128 V N 0.000 119.914 119.914 0.000 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.300 62.300 0.000 0.000 1.235 128 V CB 0.000 31.823 31.823 0.000 0.000 1.184 128 V HN 0.000 8.190 8.190 0.000 0.000 0.556