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 2jvo_1_A DATA FIRST_RESID 28 DATA SEQUENCE ELSNTRLFVR PFPLDVQESE LNEIFGPFGP MKEVKILNGF AFVEFEEAES DATA SEQUENCE AAKAIEEVHG KSFANQPLEV VYSKLPA 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 28 E HA 0.000 4.275 4.350 -0.124 0.000 0.000 28 E C 0.000 176.567 176.600 -0.056 0.000 0.000 28 E CA 0.000 56.359 56.400 -0.069 0.000 0.000 28 E CB 0.000 29.666 29.700 -0.056 0.000 0.000 29 L N 0.457 121.607 121.223 -0.123 0.000 2.572 29 L HA 0.432 4.770 4.340 -0.003 0.000 0.236 29 L C -0.499 176.307 176.870 -0.106 0.000 1.190 29 L CA -1.582 53.221 54.840 -0.061 0.000 1.206 29 L CB 2.144 44.234 42.059 0.053 0.000 1.619 29 L HN 0.434 8.859 8.230 -0.223 -0.329 0.446 30 S N 1.545 117.221 115.700 -0.041 0.000 2.469 30 S HA -0.215 4.232 4.470 -0.039 0.000 0.238 30 S C 0.544 175.074 174.600 -0.115 0.000 0.998 30 S CA 1.881 60.060 58.200 -0.034 0.000 0.957 30 S CB 0.230 63.460 63.200 0.051 0.000 0.764 30 S HN 0.551 8.888 8.310 0.045 0.000 0.514 31 N N -4.977 113.475 118.700 -0.413 0.000 2.848 31 N HA -0.293 3.093 4.740 -2.257 0.000 0.236 31 N C -1.056 174.382 175.510 -0.121 0.000 0.951 31 N CA 1.944 54.515 53.050 -0.799 0.000 1.021 31 N CB -1.290 36.916 38.487 -0.467 0.000 1.090 31 N HN 0.603 8.619 8.380 -0.496 0.066 0.611 32 T N -9.540 105.097 114.554 0.139 0.000 3.567 32 T HA 0.116 4.705 4.350 0.398 0.000 0.314 32 T C -1.757 173.051 174.700 0.179 0.000 0.942 32 T CA -0.764 61.491 62.100 0.258 0.000 0.997 32 T CB 1.703 70.689 68.868 0.197 0.000 1.205 32 T HN -0.081 8.076 8.240 0.066 0.123 0.518 33 R N 1.167 121.790 120.500 0.205 0.000 2.513 33 R HA 0.646 5.145 4.340 -0.027 -0.175 0.301 33 R C -1.901 174.517 176.300 0.197 0.000 0.968 33 R CA -1.583 54.586 56.100 0.115 0.000 0.872 33 R CB 4.034 34.406 30.300 0.121 0.000 1.177 33 R HN -0.138 8.338 8.270 0.344 0.000 0.444 34 L N 3.887 125.212 121.223 0.169 0.000 2.276 34 L HA 0.267 4.888 4.340 0.295 -0.103 0.286 34 L C -1.789 175.270 176.870 0.314 0.000 1.024 34 L CA -1.872 53.142 54.840 0.290 0.000 0.826 34 L CB -0.897 41.431 42.059 0.449 0.000 1.211 34 L HN 0.824 8.957 8.230 0.039 0.121 0.422 35 F N 8.321 128.327 119.950 0.093 0.000 2.309 35 F HA 0.480 5.045 4.527 -0.155 -0.131 0.366 35 F C -2.316 173.443 175.800 -0.067 0.000 1.104 35 F CA -3.848 54.137 58.000 -0.025 0.000 1.179 35 F CB 0.322 39.356 39.000 0.057 0.000 1.437 35 F HN 0.355 8.784 8.300 0.372 0.094 0.528 36 V N 9.436 129.452 119.914 0.170 0.000 2.289 36 V HA 0.254 4.337 4.120 -0.062 0.000 0.272 36 V C -1.936 174.201 176.094 0.071 0.000 1.026 36 V CA -1.044 61.309 62.300 0.090 0.000 0.807 36 V CB 0.518 32.531 31.823 0.316 0.000 1.044 36 V HN 0.841 9.113 8.190 0.138 0.000 0.443 37 R N 3.763 124.166 120.500 -0.163 0.000 2.600 37 R HA 0.698 5.163 4.340 -0.049 -0.154 0.392 37 R C -1.546 174.533 176.300 -0.368 0.000 1.032 37 R CA -1.768 54.230 56.100 -0.169 0.000 1.139 37 R CB -0.835 29.477 30.300 0.019 0.000 1.400 37 R HN -0.009 8.099 8.270 -0.271 0.000 0.566 38 P HA -0.101 4.117 4.420 -0.336 0.000 0.220 38 P C -0.554 176.557 177.300 -0.316 0.000 1.152 38 P CA 0.988 63.785 63.100 -0.507 0.000 0.812 38 P CB 0.173 31.526 31.700 -0.578 0.000 0.792 39 F N -2.424 117.484 119.950 -0.069 0.000 2.406 39 F HA 0.229 4.767 4.527 0.018 0.000 0.327 39 F C -1.812 173.913 175.800 -0.124 0.000 1.153 39 F CA -3.329 54.646 58.000 -0.043 0.000 1.218 39 F CB -1.084 37.904 39.000 -0.020 0.000 1.215 39 F HN -0.696 7.004 8.300 -0.999 0.000 0.570 40 P HA 0.040 4.434 4.420 -0.043 0.000 0.333 40 P C 0.588 177.897 177.300 0.016 0.000 1.315 40 P CA -0.985 62.128 63.100 0.022 0.000 0.746 40 P CB 0.703 32.417 31.700 0.024 0.000 1.575 41 L N -3.182 118.042 121.223 0.003 0.000 2.450 41 L HA -0.222 4.120 4.340 0.003 0.000 0.225 41 L C 0.388 177.245 176.870 -0.021 0.000 1.145 41 L CA 1.682 56.522 54.840 0.001 0.000 0.801 41 L CB -1.646 40.421 42.059 0.013 0.000 0.924 41 L HN 0.228 8.461 8.230 0.005 0.000 0.447 42 D N -2.999 117.391 120.400 -0.018 0.000 2.178 42 D HA -0.188 4.435 4.640 -0.029 0.000 0.201 42 D C 0.502 176.725 176.300 -0.127 0.000 0.980 42 D CA 1.780 55.757 54.000 -0.038 0.000 0.842 42 D CB -0.186 40.620 40.800 0.010 0.000 0.948 42 D HN -0.375 7.925 8.370 0.010 0.076 0.472 43 V N -0.180 119.584 119.914 -0.250 0.000 2.655 43 V HA -0.227 3.585 4.120 -0.512 0.000 0.300 43 V C -1.737 174.186 176.094 -0.284 0.000 1.044 43 V CA 0.896 62.901 62.300 -0.492 0.000 1.095 43 V CB 0.417 31.585 31.823 -1.092 0.000 0.952 43 V HN -0.855 7.199 8.190 -0.182 0.027 0.485 44 Q N 5.992 125.636 119.800 -0.260 0.000 2.687 44 Q HA 0.282 4.539 4.340 -0.137 0.000 0.305 44 Q C 0.623 176.517 176.000 -0.177 0.000 1.006 44 Q CA -2.292 53.411 55.803 -0.166 0.000 0.763 44 Q CB 2.961 31.635 28.738 -0.107 0.000 1.506 44 Q HN -0.418 7.725 8.270 -0.317 -0.063 0.459 45 E N 2.092 122.212 120.200 -0.133 0.000 2.267 45 E HA -0.367 3.874 4.350 -0.181 0.000 0.197 45 E C 1.266 177.795 176.600 -0.119 0.000 0.998 45 E CA 3.451 59.769 56.400 -0.136 0.000 0.830 45 E CB -1.131 28.509 29.700 -0.101 0.000 0.751 45 E HN 0.681 8.980 8.360 -0.102 0.000 0.491 46 S N -0.893 114.749 115.700 -0.097 0.000 2.406 46 S HA -0.204 4.231 4.470 -0.059 0.000 0.228 46 S C 2.055 176.608 174.600 -0.077 0.000 1.020 46 S CA 3.039 61.195 58.200 -0.073 0.000 0.965 46 S CB -0.660 62.507 63.200 -0.055 0.000 0.798 46 S HN -0.020 8.203 8.310 -0.096 0.030 0.488 47 E N 2.520 122.647 120.200 -0.122 0.000 2.122 47 E HA -0.045 4.263 4.350 -0.071 0.000 0.190 47 E C 2.136 178.662 176.600 -0.123 0.000 0.977 47 E CA 2.270 58.587 56.400 -0.137 0.000 0.820 47 E CB -0.209 29.338 29.700 -0.255 0.000 0.770 47 E HN -0.429 7.722 8.360 -0.158 0.114 0.462 48 L N -0.419 120.712 121.223 -0.154 0.000 2.093 48 L HA -0.425 4.019 4.340 0.174 0.000 0.208 48 L C 1.776 178.643 176.870 -0.005 0.000 1.085 48 L CA 3.424 58.214 54.840 -0.085 0.000 0.755 48 L CB -0.752 41.083 42.059 -0.374 0.000 0.904 48 L HN 0.220 8.326 8.230 -0.206 0.000 0.435 49 N N -0.320 118.343 118.700 -0.063 0.000 2.149 49 N HA -0.321 4.405 4.740 -0.022 0.000 0.188 49 N C 2.089 177.593 175.510 -0.009 0.000 1.019 49 N CA 3.569 56.601 53.050 -0.030 0.000 0.857 49 N CB -0.005 38.459 38.487 -0.038 0.000 0.997 49 N HN 0.066 8.197 8.380 -0.099 0.189 0.426 50 E N -1.029 119.169 120.200 -0.004 0.000 2.077 50 E HA -0.253 4.100 4.350 0.004 0.000 0.193 50 E C 2.060 178.661 176.600 0.002 0.000 0.989 50 E CA 2.412 58.818 56.400 0.010 0.000 0.800 50 E CB -0.129 29.590 29.700 0.032 0.000 0.746 50 E HN -0.536 7.741 8.360 -0.017 0.073 0.452 51 I N -2.801 117.782 120.570 0.021 0.000 2.480 51 I HA -0.262 3.884 4.170 -0.040 0.000 0.251 51 I C 1.023 176.897 176.117 -0.405 0.000 1.124 51 I CA 2.830 64.094 61.300 -0.061 0.000 1.444 51 I CB 0.992 38.989 38.000 -0.005 0.000 1.098 51 I HN -0.477 7.771 8.210 0.063 0.000 0.428 52 F N -4.022 115.581 119.950 -0.578 0.000 2.622 52 F HA 0.005 2.951 4.527 -2.635 0.000 0.288 52 F C 2.230 177.563 175.800 -0.779 0.000 1.120 52 F CA 1.102 58.438 58.000 -1.107 0.000 1.423 52 F CB 0.866 39.673 39.000 -0.322 0.000 1.127 52 F HN 0.310 8.645 8.300 0.240 0.108 0.588 53 G N 0.263 108.965 108.800 -0.164 0.000 2.503 53 G HA2 -0.292 3.661 3.960 -0.013 0.000 0.221 53 G HA3 -0.292 3.741 3.960 -0.049 -0.102 0.221 53 G C -1.426 173.423 174.900 -0.085 0.000 1.131 53 G CA 2.764 47.817 45.100 -0.079 0.000 0.756 53 G HN -0.224 8.016 8.290 -0.084 0.000 0.572 54 P HA -0.119 4.314 4.420 0.022 0.000 0.222 54 P C -0.158 177.236 177.300 0.157 0.000 1.147 54 P CA 1.391 64.488 63.100 -0.004 0.000 0.790 54 P CB -0.245 31.465 31.700 0.017 0.000 0.780 55 F N -5.213 114.761 119.950 0.041 0.000 2.206 55 F HA -0.072 4.436 4.527 -0.031 0.000 0.298 55 F C 1.495 177.272 175.800 -0.038 0.000 1.090 55 F CA -0.511 57.481 58.000 -0.013 0.000 1.323 55 F CB -0.021 38.965 39.000 -0.023 0.000 1.028 55 F HN -0.205 7.791 8.300 -0.253 0.153 0.492 56 G N -1.534 107.371 108.800 0.176 0.000 2.992 56 G HA2 -0.211 3.792 3.960 0.072 0.000 0.229 56 G HA3 -0.211 3.787 3.960 0.063 0.000 0.229 56 G C -2.354 172.608 174.900 0.102 0.000 1.969 56 G CA -0.544 44.611 45.100 0.092 0.000 1.603 56 G HN -0.738 7.647 8.290 0.159 0.000 0.573 57 P HA 0.107 4.613 4.420 0.144 0.000 0.271 57 P C -1.587 175.952 177.300 0.399 0.000 1.233 57 P CA 0.027 63.210 63.100 0.139 0.000 0.789 57 P CB 0.304 32.014 31.700 0.018 0.000 0.951 58 M N -6.901 112.996 119.600 0.495 0.000 4.486 58 M HA 0.012 4.868 4.480 0.626 0.000 0.501 58 M C -1.301 175.115 176.300 0.192 0.000 1.828 58 M CA -0.173 55.394 55.300 0.445 0.000 0.486 58 M CB 0.378 33.126 32.600 0.246 0.000 3.198 58 M HN -0.347 8.158 8.290 0.358 0.000 0.571 59 K N 0.955 121.498 120.400 0.237 0.000 2.148 59 K HA -0.055 4.333 4.320 0.113 0.000 0.204 59 K C -0.251 176.372 176.600 0.038 0.000 1.050 59 K CA 1.643 58.008 56.287 0.131 0.000 0.942 59 K CB 0.663 33.272 32.500 0.183 0.000 0.724 59 K HN 0.214 8.723 8.250 0.431 0.000 0.446 60 E N -4.164 116.025 120.200 -0.018 0.000 2.367 60 E HA 0.190 4.515 4.350 -0.040 0.000 0.273 60 E C -2.515 174.018 176.600 -0.111 0.000 0.903 60 E CA -1.004 55.363 56.400 -0.054 0.000 0.764 60 E CB 4.197 33.872 29.700 -0.042 0.000 1.252 60 E HN -0.347 7.987 8.360 -0.045 0.000 0.446 61 V N 1.946 121.805 119.914 -0.092 0.000 2.939 61 V HA 0.187 4.205 4.120 -0.170 0.000 0.320 61 V C -1.706 174.362 176.094 -0.044 0.000 1.101 61 V CA -0.701 61.524 62.300 -0.125 0.000 1.345 61 V CB -0.047 31.677 31.823 -0.165 0.000 1.079 61 V HN 0.354 8.507 8.190 -0.061 0.000 0.549 62 K N 4.031 124.448 120.400 0.029 0.000 2.378 62 K HA -0.014 4.323 4.320 0.029 0.000 0.288 62 K C -1.278 175.435 176.600 0.188 0.000 1.057 62 K CA 0.180 56.520 56.287 0.087 0.000 0.971 62 K CB 0.103 32.644 32.500 0.068 0.000 0.975 62 K HN 0.023 8.296 8.250 0.038 0.000 0.475 63 I N 4.833 125.474 120.570 0.119 0.000 2.378 63 I HA 0.570 4.981 4.170 0.162 -0.144 0.291 63 I C -0.282 175.938 176.117 0.172 0.000 0.992 63 I CA -2.362 59.015 61.300 0.127 0.000 1.154 63 I CB -0.235 37.784 38.000 0.032 0.000 1.315 63 I HN 0.276 8.523 8.210 0.063 0.000 0.448 64 L N 6.489 127.880 121.223 0.280 0.000 2.250 64 L HA 0.388 4.855 4.340 0.212 0.000 0.252 64 L C 0.459 177.549 176.870 0.366 0.000 1.054 64 L CA -1.648 53.388 54.840 0.326 0.000 0.856 64 L CB 2.908 45.232 42.059 0.441 0.000 1.443 64 L HN 0.818 9.145 8.230 0.335 0.105 0.427 65 N N 1.693 120.637 118.700 0.406 0.000 2.947 65 N HA -0.229 4.615 4.740 0.174 0.000 0.289 65 N C 0.448 176.044 175.510 0.143 0.000 1.364 65 N CA 1.225 54.452 53.050 0.295 0.000 1.062 65 N CB -1.676 37.000 38.487 0.315 0.000 1.388 65 N HN 0.394 9.000 8.380 0.377 0.000 0.560 66 G N -3.006 105.790 108.800 -0.008 0.000 2.183 66 G HA2 -0.236 3.819 3.960 -0.113 0.000 0.168 66 G HA3 -0.236 3.396 3.960 -0.547 0.000 0.168 66 G C -2.016 172.606 174.900 -0.462 0.000 1.008 66 G CA -0.161 44.747 45.100 -0.321 0.000 0.677 66 G HN 0.427 8.705 8.290 0.110 0.079 0.498 67 F N -0.770 119.265 119.950 0.141 0.000 2.565 67 F HA 0.510 5.192 4.527 0.057 -0.120 0.313 67 F C -2.409 173.392 175.800 0.001 0.000 1.091 67 F CA -2.549 55.480 58.000 0.049 0.000 0.915 67 F CB 3.303 42.323 39.000 0.033 0.000 1.208 67 F HN -0.560 7.810 8.300 0.342 0.136 0.453 68 A N 0.180 123.021 122.820 0.035 0.000 2.371 68 A HA 1.035 5.660 4.320 0.133 -0.225 0.311 68 A C -2.087 175.373 177.584 -0.207 0.000 1.068 68 A CA -1.943 50.104 52.037 0.017 0.000 0.744 68 A CB 3.411 22.443 19.000 0.054 0.000 1.239 68 A HN 0.994 9.056 8.150 0.031 0.106 0.435 69 F N 1.530 121.525 119.950 0.075 0.000 2.564 69 F HA 0.679 5.488 4.527 0.104 -0.220 0.361 69 F C -0.422 175.337 175.800 -0.069 0.000 1.161 69 F CA -2.370 55.643 58.000 0.022 0.000 1.198 69 F CB 0.377 39.339 39.000 -0.063 0.000 1.424 69 F HN 0.714 9.135 8.300 0.378 0.106 0.517 70 V N 2.220 122.143 119.914 0.016 0.000 3.133 70 V HA 0.246 4.413 4.120 -0.217 -0.178 0.305 70 V C -0.429 175.522 176.094 -0.239 0.000 1.084 70 V CA 0.048 62.222 62.300 -0.211 0.000 1.089 70 V CB 1.137 32.641 31.823 -0.533 0.000 1.073 70 V HN 0.533 8.772 8.190 0.081 0.000 0.477 71 E N 0.747 120.691 120.200 -0.426 0.000 2.390 71 E HA 0.744 5.087 4.350 -0.366 -0.213 0.280 71 E C -1.516 174.808 176.600 -0.460 0.000 0.992 71 E CA -1.474 54.695 56.400 -0.386 0.000 0.790 71 E CB 4.475 34.101 29.700 -0.124 0.000 1.248 71 E HN 0.421 8.470 8.360 -0.404 0.069 0.447 72 F N -0.190 119.833 119.950 0.123 0.000 2.620 72 F HA 0.359 4.943 4.527 0.095 0.000 0.320 72 F C -0.801 175.040 175.800 0.068 0.000 1.069 72 F CA -1.998 56.065 58.000 0.105 0.000 0.953 72 F CB 2.960 42.041 39.000 0.134 0.000 1.322 72 F HN 0.305 8.576 8.300 -0.047 0.000 0.479 73 E N -1.078 119.274 120.200 0.253 0.000 2.489 73 E HA -0.139 4.277 4.350 0.109 0.000 0.193 73 E C -1.191 175.477 176.600 0.113 0.000 1.057 73 E CA 0.890 57.373 56.400 0.137 0.000 0.866 73 E CB -0.237 29.521 29.700 0.097 0.000 0.916 73 E HN 0.388 8.918 8.360 0.282 0.000 0.500 74 E N -2.127 118.160 120.200 0.145 0.000 2.449 74 E HA 0.076 4.467 4.350 0.068 0.000 0.278 74 E C -1.384 175.290 176.600 0.124 0.000 0.992 74 E CA -1.875 54.582 56.400 0.094 0.000 0.807 74 E CB 1.036 30.766 29.700 0.051 0.000 1.350 74 E HN -0.840 7.589 8.360 0.229 0.068 0.462 75 A N -2.492 120.376 122.820 0.080 0.000 2.308 75 A HA 0.282 4.711 4.320 0.182 0.000 0.217 75 A C 1.142 178.776 177.584 0.083 0.000 1.216 75 A CA 0.933 53.036 52.037 0.109 0.000 0.864 75 A CB 0.363 19.400 19.000 0.062 0.000 0.902 75 A HN 0.506 8.685 8.150 0.048 0.000 0.499 76 E N 0.576 120.785 120.200 0.015 0.000 2.086 76 E HA -0.130 4.209 4.350 -0.018 0.000 0.190 76 E C 1.931 178.453 176.600 -0.129 0.000 0.975 76 E CA 2.458 58.835 56.400 -0.038 0.000 0.813 76 E CB -0.095 29.581 29.700 -0.042 0.000 0.768 76 E HN -0.104 8.421 8.360 0.011 -0.159 0.457 77 S N -0.238 115.312 115.700 -0.250 0.000 2.382 77 S HA -0.312 3.857 4.470 -0.501 0.000 0.228 77 S C 1.526 175.844 174.600 -0.470 0.000 1.027 77 S CA 3.536 61.358 58.200 -0.629 0.000 0.991 77 S CB -0.364 62.037 63.200 -1.331 0.000 0.823 77 S HN 0.287 8.884 8.310 -0.183 -0.397 0.469 78 A N 1.114 123.970 122.820 0.060 0.000 1.855 78 A HA -0.343 4.353 4.320 0.626 0.000 0.215 78 A C 1.315 178.960 177.584 0.101 0.000 1.191 78 A CA 3.027 55.279 52.037 0.357 0.000 0.613 78 A CB -0.752 18.542 19.000 0.490 0.000 0.829 78 A HN -0.432 7.768 8.150 0.096 0.007 0.442 79 A N -0.932 121.914 122.820 0.045 0.000 1.892 79 A HA -0.448 3.857 4.320 -0.025 0.000 0.218 79 A C 1.726 179.240 177.584 -0.117 0.000 1.188 79 A CA 3.493 55.514 52.037 -0.026 0.000 0.631 79 A CB -0.621 18.376 19.000 -0.005 0.000 0.822 79 A HN -0.079 8.010 8.150 0.080 0.108 0.447 80 K N -2.549 117.741 120.400 -0.184 0.000 2.103 80 K HA -0.260 3.945 4.320 -0.191 0.000 0.204 80 K C 2.013 178.317 176.600 -0.492 0.000 1.052 80 K CA 2.673 58.797 56.287 -0.272 0.000 0.945 80 K CB -0.121 32.231 32.500 -0.247 0.000 0.722 80 K HN -0.093 8.055 8.250 -0.170 0.000 0.443 81 A N 0.495 122.896 122.820 -0.698 0.000 1.892 81 A HA -0.348 2.621 4.320 -2.252 0.000 0.218 81 A C 2.042 179.410 177.584 -0.359 0.000 1.188 81 A CA 3.117 54.566 52.037 -0.980 0.000 0.631 81 A CB -0.622 18.168 19.000 -0.350 0.000 0.822 81 A HN 0.067 7.798 8.150 -0.516 0.110 0.447 82 I N -0.988 119.487 120.570 -0.158 0.000 2.091 82 I HA -0.538 3.659 4.170 0.045 0.000 0.239 82 I C 2.679 178.752 176.117 -0.074 0.000 1.061 82 I CA 4.347 65.605 61.300 -0.071 0.000 1.317 82 I CB -0.136 37.775 38.000 -0.149 0.000 1.031 82 I HN 0.353 8.483 8.210 -0.133 0.000 0.401 83 E N -2.200 117.930 120.200 -0.117 0.000 2.265 83 E HA -0.321 3.993 4.350 -0.060 0.000 0.196 83 E C 2.931 179.496 176.600 -0.058 0.000 0.996 83 E CA 2.604 58.955 56.400 -0.081 0.000 0.832 83 E CB -0.979 28.671 29.700 -0.083 0.000 0.756 83 E HN -0.280 7.993 8.360 -0.144 0.000 0.491 84 E N -1.505 118.638 120.200 -0.095 0.000 2.122 84 E HA -0.129 4.232 4.350 0.019 0.000 0.190 84 E C 1.458 178.084 176.600 0.044 0.000 0.977 84 E CA 2.657 59.049 56.400 -0.013 0.000 0.820 84 E CB 0.740 30.445 29.700 0.009 0.000 0.770 84 E HN 0.038 8.149 8.360 -0.191 0.135 0.462 85 V N -4.174 115.756 119.914 0.026 0.000 3.623 85 V HA 0.089 4.244 4.120 0.059 0.000 0.283 85 V C -1.705 174.409 176.094 0.034 0.000 1.643 85 V CA -0.257 62.072 62.300 0.049 0.000 1.121 85 V CB 2.358 34.223 31.823 0.069 0.000 0.933 85 V HN -0.294 7.880 8.190 -0.028 0.000 0.420 86 H N 3.762 122.803 119.070 -0.049 0.000 3.091 86 H HA -0.203 4.324 4.556 -0.047 0.000 0.289 86 H C 0.256 175.556 175.328 -0.047 0.000 0.995 86 H CA 2.525 58.542 56.048 -0.052 0.000 1.461 86 H CB 0.032 29.753 29.762 -0.067 0.000 1.510 86 H HN -0.171 8.065 8.280 0.105 0.107 0.546 87 G N 5.283 113.941 108.800 -0.236 0.000 2.176 87 G HA2 -0.460 3.360 3.960 -0.233 0.000 0.253 87 G HA3 -0.460 3.503 3.960 0.005 0.000 0.253 87 G C -0.522 174.341 174.900 -0.061 0.000 0.979 87 G CA 0.188 45.208 45.100 -0.132 0.000 0.641 87 G HN -0.112 7.971 8.290 -0.344 0.000 0.530 88 K N 1.793 122.171 120.400 -0.037 0.000 2.326 88 K HA 0.077 4.390 4.320 -0.012 0.000 0.275 88 K C -0.642 175.942 176.600 -0.026 0.000 1.018 88 K CA -0.786 55.493 56.287 -0.012 0.000 0.962 88 K CB 0.709 33.225 32.500 0.027 0.000 0.953 88 K HN -0.712 7.432 8.250 -0.042 0.080 0.475 89 S N 2.035 117.715 115.700 -0.033 0.000 2.485 89 S HA 0.148 4.695 4.470 -0.070 -0.118 0.312 89 S C -0.594 173.973 174.600 -0.054 0.000 1.102 89 S CA -0.330 57.836 58.200 -0.057 0.000 1.066 89 S CB -0.378 62.779 63.200 -0.072 0.000 1.102 89 S HN 0.050 8.341 8.310 -0.032 0.000 0.519 90 F N 6.931 126.799 119.950 -0.138 0.000 2.385 90 F HA 0.035 4.536 4.527 -0.043 0.000 0.336 90 F C 0.558 176.282 175.800 -0.126 0.000 1.100 90 F CA 0.281 58.215 58.000 -0.110 0.000 1.116 90 F CB 2.139 41.066 39.000 -0.122 0.000 1.166 90 F HN -0.253 8.069 8.300 0.036 0.000 0.511 91 A N 6.920 129.489 122.820 -0.417 0.000 1.470 91 A HA -0.521 3.654 4.320 -0.241 0.000 0.223 91 A C -0.254 177.270 177.584 -0.100 0.000 0.339 91 A CA 2.511 54.463 52.037 -0.141 0.000 1.096 91 A CB -1.464 17.662 19.000 0.210 0.000 1.465 91 A HN 0.668 8.121 8.150 -1.161 0.000 0.719 92 N N -3.168 115.485 118.700 -0.079 0.000 1.863 92 N HA 0.010 4.704 4.740 -0.077 0.000 0.226 92 N C -0.670 174.789 175.510 -0.086 0.000 1.421 92 N CA -0.006 53.000 53.050 -0.074 0.000 0.746 92 N CB 2.096 40.553 38.487 -0.051 0.000 1.059 92 N HN 0.527 8.797 8.380 -0.071 0.067 0.518 93 Q N -0.303 119.433 119.800 -0.107 0.000 2.633 93 Q HA 0.547 4.827 4.340 -0.101 0.000 0.289 93 Q C -3.267 172.648 176.000 -0.143 0.000 0.940 93 Q CA -2.100 53.631 55.803 -0.120 0.000 0.785 93 Q CB 0.977 29.637 28.738 -0.129 0.000 1.467 93 Q HN -0.037 8.167 8.270 -0.109 0.000 0.401 94 P HA 0.388 4.955 4.420 -0.130 -0.226 0.276 94 P C -0.971 176.183 177.300 -0.244 0.000 1.244 94 P CA -0.660 62.339 63.100 -0.167 0.000 0.801 94 P CB 1.065 32.672 31.700 -0.155 0.000 1.006 95 L N -1.654 119.417 121.223 -0.253 0.000 2.456 95 L HA 0.014 4.168 4.340 -0.310 0.000 0.257 95 L C -0.071 176.535 176.870 -0.440 0.000 1.162 95 L CA -0.997 53.664 54.840 -0.298 0.000 0.808 95 L CB 0.233 42.174 42.059 -0.197 0.000 1.136 95 L HN -0.391 7.723 8.230 -0.194 0.000 0.466 96 E N 0.408 120.384 120.200 -0.373 0.000 4.044 96 E HA 0.104 4.033 4.350 -0.702 0.000 0.216 96 E C -0.861 175.746 176.600 0.011 0.000 1.104 96 E CA -1.332 54.861 56.400 -0.346 0.000 1.383 96 E CB 1.163 30.647 29.700 -0.359 0.000 1.195 96 E HN 0.051 8.249 8.360 -0.269 0.000 0.442 97 V N 2.514 122.458 119.914 0.051 0.000 2.416 97 V HA -0.117 4.148 4.120 0.242 0.000 0.267 97 V C -1.214 175.064 176.094 0.306 0.000 1.007 97 V CA 1.857 64.284 62.300 0.213 0.000 1.102 97 V CB -1.912 29.993 31.823 0.137 0.000 1.035 97 V HN 0.210 8.304 8.190 -0.159 0.000 0.473 98 V N 7.534 127.603 119.914 0.258 0.000 4.646 98 V HA 0.145 4.253 4.120 -0.020 0.000 0.314 98 V C -2.365 173.878 176.094 0.248 0.000 1.636 98 V CA -0.955 61.425 62.300 0.134 0.000 0.841 98 V CB 3.126 35.054 31.823 0.175 0.000 1.163 98 V HN 0.177 8.446 8.190 0.282 0.090 0.461 99 Y N -0.822 119.568 120.300 0.150 0.000 2.850 99 Y HA 0.299 4.916 4.550 0.112 0.000 0.360 99 Y C -1.122 174.860 175.900 0.136 0.000 1.174 99 Y CA -3.326 54.846 58.100 0.120 0.000 1.373 99 Y CB -2.313 36.199 38.460 0.086 0.000 1.487 99 Y HN -0.078 8.272 8.280 0.116 0.000 0.553 100 S N 1.519 117.397 115.700 0.296 0.000 2.599 100 S HA -0.297 4.386 4.470 0.357 0.000 0.303 100 S C 1.118 175.796 174.600 0.130 0.000 1.267 100 S CA 0.645 58.990 58.200 0.242 0.000 1.055 100 S CB 0.636 63.953 63.200 0.194 0.000 0.790 100 S HN 0.164 8.482 8.310 0.303 0.174 0.500 101 K N 5.562 126.024 120.400 0.104 0.000 2.665 101 K HA -0.115 4.261 4.320 0.094 0.000 0.196 101 K C -0.927 175.653 176.600 -0.032 0.000 1.021 101 K CA 0.779 57.106 56.287 0.067 0.000 1.066 101 K CB -0.835 31.750 32.500 0.142 0.000 0.849 101 K HN 0.610 8.966 8.250 0.177 0.000 0.500 102 L N 0.175 121.346 121.223 -0.086 0.000 2.341 102 L HA 0.400 4.661 4.340 -0.132 0.000 0.278 102 L C -1.052 175.759 176.870 -0.097 0.000 1.005 102 L CA -3.000 51.755 54.840 -0.141 0.000 0.818 102 L CB 1.189 43.079 42.059 -0.282 0.000 1.259 102 L HN -0.548 7.518 8.230 -0.057 0.130 0.418 103 P HA 0.206 4.597 4.420 -0.048 0.000 0.245 103 P C -1.201 176.051 177.300 -0.081 0.000 1.206 103 P CA 0.243 63.303 63.100 -0.066 0.000 0.781 103 P CB 0.656 32.324 31.700 -0.053 0.000 0.994 104 A N 0.000 122.749 122.820 -0.119 0.000 0.000 104 A HA 0.000 4.262 4.320 -0.096 0.000 0.000 104 A CA 0.000 51.961 52.037 -0.126 0.000 0.000 104 A CB 0.000 18.927 19.000 -0.121 0.000 0.000 104 A HN 0.000 8.000 8.150 -0.148 0.061 0.000