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 1tkv_1_B DATA FIRST_RESID 2 DATA SEQUENCE NKNIDTVREI ITVASILIKF SREDIVENRA NFIAFLNEIG VTHEGRKLNQ DATA SEQUENCE NSFRKIVSEL TQEDKKTLID EFNEGFEGVY RYLEMYTNK 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 2 N HA 0.000 4.718 4.740 -0.036 0.000 0.220 2 N C 0.000 175.532 175.510 0.037 0.000 1.280 2 N CA 0.000 53.056 53.050 0.010 0.000 0.885 2 N CB 0.000 38.504 38.487 0.029 0.000 1.341 3 K N -1.812 118.664 120.400 0.126 0.000 2.213 3 K HA 0.270 4.669 4.320 0.133 0.000 0.254 3 K C -2.135 174.595 176.600 0.217 0.000 1.062 3 K CA -1.078 55.292 56.287 0.138 0.000 0.884 3 K CB 1.747 34.286 32.500 0.064 0.000 1.437 3 K HN -0.290 8.142 8.250 0.168 -0.081 0.464 4 N N -1.295 117.471 118.700 0.110 0.000 2.188 4 N HA -0.209 4.499 4.740 -0.054 0.000 0.184 4 N C 2.164 177.652 175.510 -0.037 0.000 1.018 4 N CA 2.587 55.642 53.050 0.009 0.000 0.858 4 N CB -0.024 38.454 38.487 -0.015 0.000 0.989 4 N HN 0.138 8.567 8.380 0.081 0.000 0.426 5 I N 1.523 122.089 120.570 -0.006 0.000 2.163 5 I HA -0.468 3.677 4.170 -0.042 0.000 0.243 5 I C 0.474 176.581 176.117 -0.017 0.000 1.085 5 I CA 3.847 65.133 61.300 -0.023 0.000 1.347 5 I CB -0.034 37.953 38.000 -0.022 0.000 1.044 5 I HN 0.011 8.178 8.210 0.019 0.054 0.408 6 D N -3.182 117.232 120.400 0.025 0.000 2.172 6 D HA -0.319 4.345 4.640 0.039 0.000 0.196 6 D C 2.216 178.532 176.300 0.026 0.000 0.999 6 D CA 3.788 57.815 54.000 0.044 0.000 0.856 6 D CB -0.689 40.164 40.800 0.089 0.000 0.934 6 D HN 0.384 8.779 8.370 0.043 0.000 0.453 7 T N 0.708 115.252 114.554 -0.016 0.000 2.732 7 T HA -0.220 4.126 4.350 -0.007 0.000 0.261 7 T C 1.829 176.502 174.700 -0.045 0.000 1.040 7 T CA 3.801 65.853 62.100 -0.080 0.000 1.145 7 T CB -0.049 68.600 68.868 -0.365 0.000 0.866 7 T HN -0.651 7.450 8.240 -0.022 0.125 0.427 8 V N 1.501 121.385 119.914 -0.051 0.000 2.469 8 V HA -0.453 3.704 4.120 0.062 0.000 0.251 8 V C 1.717 177.798 176.094 -0.022 0.000 1.064 8 V CA 3.635 65.938 62.300 0.005 0.000 1.066 8 V CB -1.514 30.318 31.823 0.015 0.000 0.667 8 V HN -0.445 7.695 8.190 -0.082 0.000 0.461 9 R N 0.904 121.346 120.500 -0.097 0.000 2.096 9 R HA -0.434 3.641 4.340 -0.442 0.000 0.229 9 R C 1.852 178.063 176.300 -0.149 0.000 1.134 9 R CA 3.900 59.867 56.100 -0.221 0.000 0.917 9 R CB -0.348 29.876 30.300 -0.128 0.000 0.832 9 R HN -0.111 8.042 8.270 -0.062 0.080 0.430 10 E N -2.255 117.922 120.200 -0.039 0.000 2.204 10 E HA -0.187 4.166 4.350 0.004 0.000 0.194 10 E C 2.382 178.980 176.600 -0.004 0.000 0.989 10 E CA 2.317 58.713 56.400 -0.007 0.000 0.824 10 E CB -0.827 28.879 29.700 0.010 0.000 0.756 10 E HN -0.685 7.670 8.360 -0.009 0.000 0.477 11 I N -0.316 120.265 120.570 0.019 0.000 2.353 11 I HA -0.475 3.686 4.170 -0.015 0.000 0.248 11 I C 2.141 178.346 176.117 0.148 0.000 1.119 11 I CA 3.274 64.614 61.300 0.065 0.000 1.417 11 I CB -0.184 37.908 38.000 0.153 0.000 1.078 11 I HN -0.599 7.622 8.210 0.019 0.000 0.421 12 I N -0.340 120.300 120.570 0.117 0.000 2.113 12 I HA -0.634 3.653 4.170 0.194 0.000 0.242 12 I C 2.277 178.447 176.117 0.088 0.000 1.064 12 I CA 4.583 65.944 61.300 0.103 0.000 1.320 12 I CB -0.294 37.694 38.000 -0.020 0.000 1.028 12 I HN 0.503 8.645 8.210 0.072 0.111 0.406 13 T N -0.522 114.059 114.554 0.044 0.000 2.737 13 T HA -0.271 4.133 4.350 0.091 0.000 0.265 13 T C 2.028 176.775 174.700 0.078 0.000 1.038 13 T CA 3.519 65.665 62.100 0.076 0.000 1.144 13 T CB -0.148 68.779 68.868 0.099 0.000 0.866 13 T HN -0.744 7.502 8.240 0.010 0.000 0.434 14 V N 1.789 121.746 119.914 0.070 0.000 2.439 14 V HA -0.505 3.674 4.120 0.099 0.000 0.253 14 V C 1.448 177.659 176.094 0.194 0.000 1.074 14 V CA 3.568 65.927 62.300 0.097 0.000 1.076 14 V CB -0.314 31.507 31.823 -0.004 0.000 0.664 14 V HN -0.378 7.838 8.190 0.042 0.000 0.461 15 A N -3.559 119.395 122.820 0.225 0.000 2.178 15 A HA -0.136 4.382 4.320 0.328 0.000 0.211 15 A C 0.440 178.110 177.584 0.143 0.000 1.157 15 A CA 1.421 53.634 52.037 0.294 0.000 0.780 15 A CB -0.217 19.085 19.000 0.503 0.000 0.828 15 A HN -0.422 7.775 8.150 0.230 0.091 0.476 16 S N -0.647 115.101 115.700 0.080 0.000 2.446 16 S HA -0.155 4.296 4.470 -0.032 0.000 0.225 16 S C 2.108 176.662 174.600 -0.076 0.000 1.016 16 S CA 2.446 60.644 58.200 -0.004 0.000 0.943 16 S CB 0.308 63.513 63.200 0.008 0.000 0.786 16 S HN -0.399 7.764 8.310 0.095 0.204 0.508 17 I N 3.105 123.634 120.570 -0.067 0.000 2.151 17 I HA -0.452 3.493 4.170 -0.374 0.000 0.243 17 I C 1.503 177.479 176.117 -0.235 0.000 1.080 17 I CA 3.413 64.595 61.300 -0.197 0.000 1.339 17 I CB -1.286 36.703 38.000 -0.018 0.000 1.039 17 I HN 0.065 8.275 8.210 0.001 0.000 0.409 18 L N -1.721 119.502 121.223 0.001 0.000 2.046 18 L HA -0.352 4.076 4.340 0.146 0.000 0.208 18 L C 2.523 179.389 176.870 -0.008 0.000 1.077 18 L CA 3.581 58.446 54.840 0.041 0.000 0.747 18 L CB -0.616 41.448 42.059 0.008 0.000 0.896 18 L HN -0.774 7.374 8.230 0.061 0.118 0.432 19 I N -2.686 117.848 120.570 -0.060 0.000 2.761 19 I HA -0.386 3.754 4.170 -0.049 0.000 0.261 19 I C 2.458 178.506 176.117 -0.115 0.000 1.198 19 I CA 2.854 64.101 61.300 -0.088 0.000 1.482 19 I CB -0.706 37.203 38.000 -0.151 0.000 1.100 19 I HN -0.476 7.696 8.210 -0.063 0.000 0.445 20 K N 2.777 123.050 120.400 -0.211 0.000 2.063 20 K HA -0.269 3.951 4.320 -0.167 0.000 0.208 20 K C 1.271 177.750 176.600 -0.201 0.000 1.048 20 K CA 3.081 59.200 56.287 -0.280 0.000 0.928 20 K CB -0.229 31.997 32.500 -0.457 0.000 0.713 20 K HN -0.002 8.002 8.250 -0.260 0.089 0.442 21 F N -4.077 115.871 119.950 -0.003 0.000 2.811 21 F HA 0.109 4.634 4.527 -0.003 0.000 0.301 21 F C -1.016 174.775 175.800 -0.015 0.000 1.151 21 F CA -1.451 56.545 58.000 -0.007 0.000 1.412 21 F CB -0.828 38.168 39.000 -0.006 0.000 1.113 21 F HN -0.521 7.510 8.300 -0.449 0.000 0.579 22 S N -2.276 113.489 115.700 0.108 0.000 3.698 22 S HA -0.370 4.189 4.470 0.025 -0.074 0.338 22 S C -0.190 174.442 174.600 0.053 0.000 1.089 22 S CA 1.379 59.614 58.200 0.059 0.000 0.991 22 S CB -0.796 62.435 63.200 0.053 0.000 0.909 22 S HN -0.334 7.775 8.310 0.042 0.226 0.485 23 R N 0.006 120.538 120.500 0.054 0.000 3.335 23 R HA 0.281 4.624 4.340 0.005 0.000 0.337 23 R C 0.031 176.322 176.300 -0.015 0.000 1.283 23 R CA -2.272 53.837 56.100 0.016 0.000 1.246 23 R CB -0.559 29.752 30.300 0.018 0.000 1.464 23 R HN -0.055 8.160 8.270 0.071 0.097 0.607 24 E N -0.793 119.407 120.200 0.000 0.000 2.472 24 E HA -0.304 4.057 4.350 0.018 0.000 0.200 24 E C 0.468 177.031 176.600 -0.062 0.000 1.046 24 E CA 1.984 58.388 56.400 0.007 0.000 0.871 24 E CB -1.206 28.548 29.700 0.090 0.000 0.806 24 E HN 0.285 8.594 8.360 0.014 0.058 0.533 25 D N -0.839 119.516 120.400 -0.074 0.000 2.149 25 D HA -0.240 4.502 4.640 -0.128 -0.179 0.198 25 D C 1.440 177.665 176.300 -0.126 0.000 0.990 25 D CA 2.956 56.893 54.000 -0.105 0.000 0.839 25 D CB -0.517 40.236 40.800 -0.077 0.000 0.948 25 D HN 0.083 8.360 8.370 -0.053 0.062 0.460 26 I N -1.544 118.957 120.570 -0.115 0.000 2.353 26 I HA -0.269 3.844 4.170 -0.095 0.000 0.248 26 I C 1.837 177.947 176.117 -0.012 0.000 1.119 26 I CA 2.815 64.052 61.300 -0.106 0.000 1.417 26 I CB 0.272 38.117 38.000 -0.257 0.000 1.078 26 I HN -0.811 7.315 8.210 -0.110 0.018 0.421 27 V N -1.482 118.415 119.914 -0.028 0.000 2.591 27 V HA -0.325 3.788 4.120 -0.012 0.000 0.249 27 V C 1.511 177.408 176.094 -0.329 0.000 1.053 27 V CA 2.455 64.726 62.300 -0.049 0.000 1.068 27 V CB -0.894 30.995 31.823 0.111 0.000 0.689 27 V HN -0.918 7.141 8.190 -0.050 0.101 0.462 28 E N -2.288 117.532 120.200 -0.633 0.000 2.396 28 E HA -0.341 2.234 4.350 -2.958 0.000 0.200 28 E C -1.208 175.005 176.600 -0.646 0.000 1.023 28 E CA 2.022 57.698 56.400 -1.207 0.000 0.857 28 E CB 0.389 29.652 29.700 -0.727 0.000 0.775 28 E HN -0.502 7.603 8.360 -0.425 0.000 0.525 29 N N -4.078 114.434 118.700 -0.314 0.000 2.287 29 N HA 0.186 4.856 4.740 -0.116 0.000 0.289 29 N C 0.314 175.765 175.510 -0.098 0.000 1.066 29 N CA -0.845 52.114 53.050 -0.151 0.000 0.841 29 N CB 2.538 40.964 38.487 -0.102 0.000 1.599 29 N HN -1.034 7.078 8.380 -0.289 0.095 0.476 30 R N 3.823 124.299 120.500 -0.040 0.000 2.091 30 R HA -0.406 3.874 4.340 -0.099 0.000 0.238 30 R C 1.509 177.776 176.300 -0.054 0.000 1.136 30 R CA 3.458 59.547 56.100 -0.019 0.000 0.959 30 R CB -0.489 29.908 30.300 0.161 0.000 0.856 30 R HN 0.459 8.727 8.270 -0.003 0.000 0.437 31 A N -1.293 121.518 122.820 -0.015 0.000 1.841 31 A HA -0.239 4.066 4.320 -0.025 0.000 0.214 31 A C 1.551 179.134 177.584 -0.002 0.000 1.195 31 A CA 2.978 55.008 52.037 -0.013 0.000 0.611 31 A CB -0.559 18.443 19.000 0.002 0.000 0.835 31 A HN 0.509 9.054 8.150 -0.005 -0.398 0.443 32 N N -0.714 117.992 118.700 0.010 0.000 2.132 32 N HA -0.434 4.318 4.740 0.021 0.000 0.191 32 N C 2.106 177.678 175.510 0.103 0.000 1.015 32 N CA 3.033 56.101 53.050 0.030 0.000 0.864 32 N CB -0.243 38.241 38.487 -0.005 0.000 1.006 32 N HN -0.044 8.332 8.380 -0.006 0.000 0.430 33 F N 0.901 120.797 119.950 -0.089 0.000 2.128 33 F HA -0.257 4.332 4.527 0.103 0.000 0.295 33 F C 1.278 177.020 175.800 -0.096 0.000 1.100 33 F CA 3.590 61.565 58.000 -0.042 0.000 1.260 33 F CB 0.417 39.347 39.000 -0.115 0.000 1.009 33 F HN -0.728 7.535 8.300 0.157 0.131 0.476 34 I N -0.489 120.012 120.570 -0.114 0.000 2.208 34 I HA -0.687 3.293 4.170 -0.318 0.000 0.245 34 I C 1.360 177.429 176.117 -0.080 0.000 1.097 34 I CA 4.259 65.430 61.300 -0.214 0.000 1.363 34 I CB -0.468 37.402 38.000 -0.217 0.000 1.051 34 I HN 0.164 8.301 8.210 -0.122 0.000 0.413 35 A N 0.448 123.262 122.820 -0.009 0.000 1.858 35 A HA -0.383 3.938 4.320 0.001 0.000 0.216 35 A C 1.600 179.214 177.584 0.050 0.000 1.190 35 A CA 3.258 55.308 52.037 0.021 0.000 0.617 35 A CB -0.809 18.212 19.000 0.035 0.000 0.827 35 A HN -0.040 8.088 8.150 0.002 0.023 0.443 36 F N -0.401 119.484 119.950 -0.107 0.000 2.192 36 F HA -0.379 4.091 4.527 -0.095 0.000 0.301 36 F C 1.184 176.874 175.800 -0.184 0.000 1.079 36 F CA 2.839 60.757 58.000 -0.138 0.000 1.303 36 F CB 0.141 39.056 39.000 -0.142 0.000 1.024 36 F HN -0.627 7.784 8.300 0.185 0.000 0.494 37 L N -1.778 119.262 121.223 -0.305 0.000 2.046 37 L HA -0.555 3.449 4.340 -0.559 0.000 0.208 37 L C 2.310 179.045 176.870 -0.225 0.000 1.077 37 L CA 3.237 57.860 54.840 -0.362 0.000 0.747 37 L CB -1.019 40.895 42.059 -0.243 0.000 0.896 37 L HN 0.525 8.462 8.230 -0.180 0.185 0.432 38 N N -2.229 116.396 118.700 -0.126 0.000 2.244 38 N HA -0.263 4.436 4.740 -0.069 0.000 0.183 38 N C 1.956 177.416 175.510 -0.084 0.000 1.016 38 N CA 2.941 55.945 53.050 -0.077 0.000 0.866 38 N CB -0.044 38.422 38.487 -0.035 0.000 0.980 38 N HN -0.298 8.026 8.380 -0.093 0.000 0.430 39 E N -0.446 119.697 120.200 -0.095 0.000 2.005 39 E HA -0.250 4.074 4.350 -0.043 0.000 0.198 39 E C 2.124 178.646 176.600 -0.131 0.000 1.010 39 E CA 2.240 58.591 56.400 -0.081 0.000 0.825 39 E CB 0.226 29.912 29.700 -0.023 0.000 0.769 39 E HN -0.215 8.018 8.360 -0.084 0.076 0.456 40 I N -7.132 113.282 120.570 -0.260 0.000 3.251 40 I HA -0.035 4.044 4.170 -0.151 0.000 0.277 40 I C 1.315 177.323 176.117 -0.182 0.000 1.268 40 I CA 0.002 61.155 61.300 -0.246 0.000 1.449 40 I CB -0.161 37.619 38.000 -0.368 0.000 1.083 40 I HN -0.243 7.732 8.210 -0.392 0.000 0.464 41 G N 0.883 109.580 108.800 -0.171 0.000 2.255 41 G HA2 -0.259 3.650 3.960 -0.085 0.000 0.239 41 G HA3 -0.259 3.654 3.960 -0.079 0.000 0.239 41 G C -0.756 174.088 174.900 -0.092 0.000 1.083 41 G CA -0.219 44.819 45.100 -0.104 0.000 0.826 41 G HN -0.387 7.740 8.290 -0.188 0.051 0.493 42 V N 1.397 121.239 119.914 -0.120 0.000 2.397 42 V HA -0.158 3.936 4.120 -0.044 0.000 0.262 42 V C -0.163 175.926 176.094 -0.008 0.000 1.047 42 V CA 0.172 62.433 62.300 -0.064 0.000 1.003 42 V CB -0.187 31.587 31.823 -0.082 0.000 1.037 42 V HN -0.691 7.386 8.190 -0.188 0.000 0.480 43 T N 5.434 120.002 114.554 0.024 0.000 2.771 43 T HA 0.279 4.734 4.350 0.065 -0.066 0.281 43 T C -0.406 174.365 174.700 0.119 0.000 0.982 43 T CA -1.545 60.590 62.100 0.057 0.000 0.978 43 T CB 1.642 70.529 68.868 0.032 0.000 0.930 43 T HN -0.218 8.031 8.240 0.015 0.000 0.447 44 H N 6.872 125.955 119.070 0.023 0.000 2.576 44 H HA -0.128 4.443 4.556 0.025 0.000 0.311 44 H C 1.017 176.356 175.328 0.017 0.000 1.037 44 H CA 1.613 57.676 56.048 0.026 0.000 1.272 44 H CB 0.808 30.593 29.762 0.038 0.000 1.497 44 H HN 0.073 8.474 8.280 0.201 0.000 0.642 45 E N 0.442 120.470 120.200 -0.285 0.000 2.368 45 E HA -0.049 4.102 4.350 -0.332 0.000 0.283 45 E C -0.349 176.177 176.600 -0.124 0.000 1.476 45 E CA -1.091 55.108 56.400 -0.336 0.000 1.786 45 E CB -1.654 27.797 29.700 -0.415 0.000 1.518 45 E HN 0.247 8.503 8.360 -0.174 0.000 0.456 46 G N -1.103 107.666 108.800 -0.052 0.000 2.168 46 G HA2 -0.383 3.573 3.960 -0.006 0.000 0.257 46 G HA3 -0.383 3.560 3.960 -0.028 0.000 0.257 46 G C -0.898 173.997 174.900 -0.009 0.000 0.997 46 G CA 0.654 45.741 45.100 -0.021 0.000 0.708 46 G HN -0.225 7.980 8.290 -0.032 0.065 0.520 47 R N -2.783 117.719 120.500 0.002 0.000 2.888 47 R HA 0.269 4.615 4.340 0.010 0.000 0.266 47 R C -1.204 175.120 176.300 0.040 0.000 1.020 47 R CA -2.275 53.834 56.100 0.015 0.000 0.963 47 R CB 3.042 33.348 30.300 0.011 0.000 1.197 47 R HN -0.401 7.915 8.270 0.005 -0.043 0.481 48 K N 0.140 120.561 120.400 0.035 0.000 2.436 48 K HA -0.095 4.246 4.320 0.035 0.000 0.275 48 K C -0.320 176.320 176.600 0.067 0.000 0.999 48 K CA -0.287 56.025 56.287 0.041 0.000 0.980 48 K CB 0.374 32.891 32.500 0.028 0.000 0.919 48 K HN 0.125 8.390 8.250 0.026 0.000 0.484 49 L N 3.869 125.137 121.223 0.075 0.000 2.265 49 L HA -0.000 4.425 4.340 0.141 0.000 0.288 49 L C -1.120 175.813 176.870 0.106 0.000 1.058 49 L CA -0.184 54.725 54.840 0.115 0.000 0.809 49 L CB 0.687 42.823 42.059 0.128 0.000 1.179 49 L HN 0.282 8.543 8.230 0.052 0.000 0.429 50 N N 3.312 122.090 118.700 0.129 0.000 2.502 50 N HA 0.140 4.931 4.740 0.085 0.000 0.280 50 N C -0.251 175.355 175.510 0.160 0.000 1.223 50 N CA -0.896 52.222 53.050 0.114 0.000 0.966 50 N CB 1.850 40.395 38.487 0.096 0.000 1.203 50 N HN 0.033 8.501 8.380 0.146 0.000 0.565 51 Q N 0.318 120.196 119.800 0.130 0.000 2.079 51 Q HA -0.299 4.157 4.340 0.193 0.000 0.200 51 Q C 1.373 177.487 176.000 0.189 0.000 0.974 51 Q CA 4.724 60.620 55.803 0.157 0.000 0.840 51 Q CB 0.047 28.843 28.738 0.096 0.000 0.898 51 Q HN 0.669 8.995 8.270 0.094 0.000 0.430 52 N N -1.940 116.839 118.700 0.131 0.000 2.216 52 N HA -0.139 4.665 4.740 0.107 0.000 0.183 52 N C 1.776 177.348 175.510 0.103 0.000 1.017 52 N CA 2.821 55.934 53.050 0.106 0.000 0.861 52 N CB -1.373 37.157 38.487 0.072 0.000 0.986 52 N HN 0.219 8.663 8.380 0.106 0.000 0.428 53 S N 0.105 115.876 115.700 0.118 0.000 2.453 53 S HA -0.204 4.312 4.470 0.077 0.000 0.231 53 S C 1.838 176.494 174.600 0.094 0.000 1.005 53 S CA 2.879 61.143 58.200 0.107 0.000 0.949 53 S CB -0.727 62.553 63.200 0.133 0.000 0.774 53 S HN 0.029 8.412 8.310 0.123 0.000 0.510 54 F N 3.678 123.660 119.950 0.054 0.000 2.113 54 F HA -0.308 4.244 4.527 0.041 0.000 0.297 54 F C 0.655 176.486 175.800 0.053 0.000 1.103 54 F CA 3.185 61.219 58.000 0.058 0.000 1.248 54 F CB 0.131 39.184 39.000 0.089 0.000 0.999 54 F HN -0.113 8.354 8.300 0.316 0.022 0.475 55 R N -1.311 119.141 120.500 -0.080 0.000 2.115 55 R HA -0.408 3.763 4.340 -0.283 0.000 0.226 55 R C 2.235 178.440 176.300 -0.158 0.000 1.100 55 R CA 3.415 59.436 56.100 -0.131 0.000 0.980 55 R CB 0.056 30.389 30.300 0.054 0.000 0.875 55 R HN -0.622 7.648 8.270 0.141 0.085 0.445 56 K N 0.094 120.435 120.400 -0.098 0.000 2.032 56 K HA -0.308 3.978 4.320 -0.057 0.000 0.209 56 K C 2.286 178.810 176.600 -0.127 0.000 1.048 56 K CA 3.349 59.590 56.287 -0.078 0.000 0.927 56 K CB -0.614 31.875 32.500 -0.018 0.000 0.712 56 K HN -0.427 7.799 8.250 -0.041 0.000 0.441 57 I N -4.095 116.348 120.570 -0.212 0.000 2.208 57 I HA -0.239 3.988 4.170 -0.174 -0.162 0.245 57 I C 1.591 177.573 176.117 -0.224 0.000 1.097 57 I CA 2.539 63.691 61.300 -0.247 0.000 1.363 57 I CB -0.184 37.605 38.000 -0.350 0.000 1.051 57 I HN -0.758 7.319 8.210 -0.222 0.000 0.413 58 V N -2.712 117.007 119.914 -0.326 0.000 2.407 58 V HA -0.176 3.894 4.120 -0.083 0.000 0.245 58 V C 1.319 177.376 176.094 -0.062 0.000 1.041 58 V CA 2.996 65.183 62.300 -0.187 0.000 1.040 58 V CB 0.148 31.798 31.823 -0.289 0.000 0.671 58 V HN -0.477 7.382 8.190 -0.551 0.000 0.455 59 S N 0.518 116.165 115.700 -0.088 0.000 2.345 59 S HA -0.222 4.247 4.470 -0.003 0.000 0.219 59 S C 1.267 175.862 174.600 -0.007 0.000 1.031 59 S CA 4.041 62.222 58.200 -0.030 0.000 0.984 59 S CB 0.449 63.627 63.200 -0.036 0.000 0.874 59 S HN -0.469 7.751 8.310 -0.151 0.000 0.451 60 E N -0.377 119.810 120.200 -0.021 0.000 2.511 60 E HA -0.155 4.195 4.350 0.000 0.000 0.196 60 E C 0.003 176.603 176.600 -0.001 0.000 1.066 60 E CA -0.273 56.123 56.400 -0.007 0.000 0.871 60 E CB -0.058 29.638 29.700 -0.007 0.000 0.863 60 E HN -0.551 7.784 8.360 -0.042 0.000 0.520 61 L N 0.106 121.329 121.223 -0.000 0.000 2.605 61 L HA -0.322 4.013 4.340 -0.008 0.000 0.296 61 L C 1.007 177.879 176.870 0.003 0.000 1.255 61 L CA 0.902 55.741 54.840 -0.001 0.000 0.879 61 L CB -0.173 41.887 42.059 0.002 0.000 1.124 61 L HN -0.550 7.617 8.230 -0.004 0.060 0.507 62 T N 0.045 114.595 114.554 -0.006 0.000 2.824 62 T HA 0.112 4.464 4.350 0.003 0.000 0.277 62 T C 1.146 175.841 174.700 -0.008 0.000 0.975 62 T CA -1.375 60.722 62.100 -0.004 0.000 0.966 62 T CB 2.054 70.918 68.868 -0.007 0.000 1.054 62 T HN -0.053 8.460 8.240 -0.014 -0.282 0.533 63 Q N 0.924 120.721 119.800 -0.004 0.000 2.119 63 Q HA -0.235 4.106 4.340 0.002 0.000 0.201 63 Q C 2.355 178.340 176.000 -0.025 0.000 0.972 63 Q CA 3.602 59.402 55.803 -0.005 0.000 0.847 63 Q CB -1.130 27.610 28.738 0.003 0.000 0.903 63 Q HN 0.739 9.008 8.270 -0.001 0.000 0.433 64 E N -0.137 120.047 120.200 -0.027 0.000 2.085 64 E HA -0.288 4.038 4.350 -0.040 0.000 0.194 64 E C 2.566 179.132 176.600 -0.057 0.000 0.994 64 E CA 3.330 59.708 56.400 -0.037 0.000 0.801 64 E CB -0.952 28.732 29.700 -0.025 0.000 0.743 64 E HN 0.511 8.861 8.360 -0.018 0.000 0.453 65 D N -1.206 119.162 120.400 -0.055 0.000 2.144 65 D HA -0.235 4.363 4.640 -0.070 0.000 0.200 65 D C 2.248 178.467 176.300 -0.135 0.000 0.978 65 D CA 3.129 57.085 54.000 -0.074 0.000 0.833 65 D CB -0.239 40.531 40.800 -0.052 0.000 0.961 65 D HN -0.421 7.845 8.370 -0.038 0.081 0.470 66 K N -0.212 120.108 120.400 -0.134 0.000 2.044 66 K HA -0.231 3.905 4.320 -0.308 0.000 0.204 66 K C 2.184 178.606 176.600 -0.298 0.000 1.049 66 K CA 3.021 59.182 56.287 -0.210 0.000 0.945 66 K CB 0.128 32.580 32.500 -0.080 0.000 0.724 66 K HN -0.417 7.784 8.250 -0.081 0.000 0.440 67 K N -0.191 120.111 120.400 -0.164 0.000 2.113 67 K HA -0.286 3.951 4.320 -0.138 0.000 0.208 67 K C 2.003 178.496 176.600 -0.177 0.000 1.047 67 K CA 2.729 58.930 56.287 -0.144 0.000 0.928 67 K CB -0.801 31.655 32.500 -0.073 0.000 0.716 67 K HN 0.228 8.313 8.250 -0.100 0.105 0.446 68 T N 1.871 116.325 114.554 -0.166 0.000 2.720 68 T HA -0.369 3.919 4.350 -0.103 0.000 0.268 68 T C 1.826 176.414 174.700 -0.188 0.000 1.037 68 T CA 4.497 66.513 62.100 -0.139 0.000 1.144 68 T CB -0.169 68.644 68.868 -0.092 0.000 0.864 68 T HN 0.072 8.117 8.240 -0.135 0.114 0.444 69 L N 0.236 121.234 121.223 -0.375 0.000 2.093 69 L HA -0.319 3.959 4.340 -0.104 0.000 0.208 69 L C 2.009 178.484 176.870 -0.659 0.000 1.085 69 L CA 2.866 57.384 54.840 -0.538 0.000 0.755 69 L CB -0.526 40.935 42.059 -0.997 0.000 0.904 69 L HN -0.755 7.119 8.230 -0.434 0.096 0.435 70 I N 0.629 120.742 120.570 -0.762 0.000 2.151 70 I HA -0.620 3.402 4.170 -0.246 0.000 0.243 70 I C 1.935 177.976 176.117 -0.127 0.000 1.080 70 I CA 4.406 65.507 61.300 -0.331 0.000 1.339 70 I CB -0.465 37.438 38.000 -0.162 0.000 1.039 70 I HN 0.238 7.898 8.210 -0.917 0.000 0.409 71 D N -2.366 117.960 120.400 -0.124 0.000 2.149 71 D HA -0.154 4.452 4.640 -0.055 0.000 0.201 71 D C 1.974 178.226 176.300 -0.082 0.000 0.972 71 D CA 2.465 56.419 54.000 -0.077 0.000 0.835 71 D CB -0.186 40.571 40.800 -0.071 0.000 0.966 71 D HN -0.256 8.020 8.370 -0.157 0.000 0.476 72 E N -2.051 118.098 120.200 -0.085 0.000 2.140 72 E HA -0.048 4.183 4.350 -0.199 0.000 0.191 72 E C 1.278 177.663 176.600 -0.358 0.000 0.973 72 E CA 1.453 57.742 56.400 -0.185 0.000 0.829 72 E CB 1.303 30.924 29.700 -0.131 0.000 0.781 72 E HN -0.559 7.766 8.360 -0.059 0.000 0.466 73 F N -0.148 119.761 119.950 -0.068 0.000 2.438 73 F HA 0.273 4.812 4.527 0.021 0.000 0.315 73 F C -0.967 174.865 175.800 0.053 0.000 1.258 73 F CA -1.449 56.556 58.000 0.009 0.000 1.180 73 F CB -1.388 37.646 39.000 0.057 0.000 1.412 73 F HN 0.337 8.613 8.300 0.129 0.101 0.544 74 N N 2.415 121.172 118.700 0.094 0.000 2.004 74 N HA -0.316 4.628 4.740 0.100 -0.143 0.196 74 N C 1.827 177.423 175.510 0.142 0.000 1.064 74 N CA 3.570 56.678 53.050 0.096 0.000 0.855 74 N CB -0.038 38.467 38.487 0.031 0.000 1.056 74 N HN -0.245 8.128 8.380 -0.011 0.000 0.423 75 E N 1.449 121.715 120.200 0.109 0.000 2.038 75 E HA -0.285 4.121 4.350 0.094 0.000 0.195 75 E C 1.986 178.672 176.600 0.143 0.000 1.000 75 E CA 2.965 59.428 56.400 0.105 0.000 0.803 75 E CB -0.425 29.316 29.700 0.068 0.000 0.750 75 E HN 0.391 8.794 8.360 0.072 0.000 0.448 76 G N -1.236 107.680 108.800 0.193 0.000 2.433 76 G HA2 -0.232 3.807 3.960 0.131 0.000 0.216 76 G HA3 -0.232 3.888 3.960 0.267 0.000 0.216 76 G C 1.056 176.103 174.900 0.245 0.000 1.186 76 G CA 1.498 46.724 45.100 0.209 0.000 0.779 76 G HN 0.114 8.527 8.290 0.206 0.000 0.543 77 F N 1.739 121.787 119.950 0.163 0.000 2.407 77 F HA -0.128 4.486 4.527 0.144 0.000 0.299 77 F C 1.565 177.463 175.800 0.162 0.000 1.097 77 F CA 1.374 59.460 58.000 0.143 0.000 1.422 77 F CB 0.527 39.586 39.000 0.097 0.000 1.067 77 F HN -0.169 8.430 8.300 0.499 0.000 0.539 78 E N 0.964 121.342 120.200 0.296 0.000 2.012 78 E HA -0.448 4.023 4.350 0.201 0.000 0.197 78 E C 2.169 178.816 176.600 0.078 0.000 1.007 78 E CA 3.205 59.710 56.400 0.175 0.000 0.816 78 E CB -0.152 29.642 29.700 0.157 0.000 0.762 78 E HN -0.646 7.872 8.360 0.312 0.030 0.451 79 G N -1.947 106.893 108.800 0.067 0.000 2.575 79 G HA2 -0.238 3.764 3.960 0.070 0.000 0.215 79 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.215 79 G C 1.946 176.849 174.900 0.006 0.000 1.262 79 G CA 2.075 47.190 45.100 0.026 0.000 0.807 79 G HN -0.715 7.627 8.290 0.086 0.000 0.567 80 V N -0.255 119.640 119.914 -0.032 0.000 2.490 80 V HA -0.384 3.685 4.120 -0.084 0.000 0.250 80 V C 0.913 176.986 176.094 -0.035 0.000 1.061 80 V CA 2.557 64.840 62.300 -0.028 0.000 1.064 80 V CB -0.973 30.862 31.823 0.019 0.000 0.670 80 V HN -0.153 8.036 8.190 -0.003 0.000 0.461 81 Y N 0.104 120.210 120.300 -0.323 0.000 2.561 81 Y HA -0.199 4.129 4.550 -0.370 0.000 0.291 81 Y C 1.137 176.829 175.900 -0.346 0.000 1.141 81 Y CA 2.428 60.210 58.100 -0.528 0.000 1.303 81 Y CB 0.175 37.745 38.460 -1.485 0.000 1.015 81 Y HN -0.603 7.476 8.280 -0.162 0.103 0.547 82 R N -0.759 119.588 120.500 -0.255 0.000 2.073 82 R HA -0.389 3.718 4.340 -0.387 0.000 0.234 82 R C 2.132 178.160 176.300 -0.454 0.000 1.134 82 R CA 1.995 57.916 56.100 -0.299 0.000 0.952 82 R CB -1.278 28.943 30.300 -0.131 0.000 0.850 82 R HN -0.402 7.685 8.270 -0.078 0.136 0.433 83 Y N -1.005 119.020 120.300 -0.459 0.000 2.070 83 Y HA -0.264 3.724 4.550 -0.936 0.000 0.279 83 Y C 2.504 177.984 175.900 -0.700 0.000 1.134 83 Y CA 3.347 61.088 58.100 -0.598 0.000 1.113 83 Y CB -0.567 37.791 38.460 -0.170 0.000 0.981 83 Y HN -0.986 7.349 8.280 0.242 0.090 0.487 84 L N -4.073 117.008 121.223 -0.237 0.000 2.089 84 L HA -0.382 3.869 4.340 -0.149 0.000 0.213 84 L C 1.717 178.368 176.870 -0.365 0.000 1.079 84 L CA 3.026 57.724 54.840 -0.237 0.000 0.758 84 L CB -0.396 41.580 42.059 -0.139 0.000 0.891 84 L HN 0.253 8.426 8.230 -0.095 0.000 0.433 85 E N -2.903 116.915 120.200 -0.637 0.000 2.112 85 E HA -0.255 3.839 4.350 -0.428 0.000 0.190 85 E C 2.355 178.713 176.600 -0.403 0.000 0.979 85 E CA 2.249 58.297 56.400 -0.586 0.000 0.814 85 E CB 0.381 29.545 29.700 -0.894 0.000 0.762 85 E HN -0.666 7.213 8.360 -0.757 0.027 0.460 86 M N -1.508 117.783 119.600 -0.516 0.000 2.349 86 M HA -0.042 4.426 4.480 -0.293 -0.163 0.266 86 M C 1.705 177.854 176.300 -0.251 0.000 1.076 86 M CA 2.906 57.950 55.300 -0.426 0.000 1.126 86 M CB 0.566 32.847 32.600 -0.530 0.000 1.392 86 M HN -0.636 7.244 8.290 -0.683 0.000 0.440 87 Y N -3.781 116.414 120.300 -0.174 0.000 2.546 87 Y HA 0.078 4.557 4.550 -0.119 0.000 0.287 87 Y C -0.214 175.627 175.900 -0.099 0.000 1.158 87 Y CA -0.628 57.390 58.100 -0.137 0.000 1.307 87 Y CB -1.008 37.356 38.460 -0.160 0.000 1.036 87 Y HN -0.548 7.478 8.280 -0.422 0.000 0.532 88 T N -0.550 114.021 114.554 0.028 0.000 3.741 88 T HA 0.105 4.487 4.350 0.054 0.000 0.242 88 T C -1.067 173.624 174.700 -0.016 0.000 1.042 88 T CA -1.605 60.514 62.100 0.032 0.000 1.278 88 T CB -0.868 68.055 68.868 0.092 0.000 0.994 88 T HN -0.824 7.309 8.240 -0.060 0.072 0.594 89 N N 3.100 121.782 118.700 -0.030 0.000 2.500 89 N HA 0.041 4.762 4.740 -0.031 0.000 0.236 89 N C -0.638 174.867 175.510 -0.008 0.000 1.022 89 N CA 0.068 53.099 53.050 -0.032 0.000 0.935 89 N CB 0.513 38.968 38.487 -0.054 0.000 1.147 89 N HN -0.484 7.884 8.380 -0.021 0.000 0.512 90 K N 0.000 120.401 120.400 0.001 0.000 2.780 90 K HA 0.000 4.330 4.320 0.016 0.000 0.191 90 K CA 0.000 56.294 56.287 0.011 0.000 0.838 90 K CB 0.000 32.511 32.500 0.019 0.000 1.064 90 K HN 0.000 8.249 8.250 -0.001 0.000 0.543