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 2jx9_1_A DATA FIRST_RESID 29 DATA SEQUENCE GLPFGLMRRE LAcEGYPIEL RcPGSDVIMV ENANYGRTDD KIcDADPFQM DATA SEQUENCE ENVQcYLPDA FKIMSQRcNN RTQcVVVAGS DAFPDPcPGT YKYLEVQYDc DATA SEQUENCE VPYKVE 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 29 G C 0.000 174.820 174.900 -0.133 0.000 0.946 29 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 30 L N 0.118 121.264 121.223 -0.129 0.000 3.634 30 L HA -0.204 4.056 4.340 -0.134 0.000 0.647 30 L C -2.129 174.553 176.870 -0.314 0.000 1.199 30 L CA -0.671 54.059 54.840 -0.183 0.000 1.027 30 L CB -0.217 41.730 42.059 -0.187 0.000 1.511 30 L HN 0.039 8.217 8.230 -0.087 0.000 0.855 31 P HA -0.035 4.244 4.420 -0.235 0.000 0.269 31 P C -0.343 176.771 177.300 -0.309 0.000 1.205 31 P CA -0.106 62.859 63.100 -0.224 0.000 0.780 31 P CB 0.681 32.341 31.700 -0.066 0.000 0.858 32 F N -0.305 119.626 119.950 -0.032 0.000 2.512 32 F HA -0.061 4.452 4.527 -0.023 0.000 0.296 32 F C 1.151 176.935 175.800 -0.027 0.000 1.110 32 F CA 1.109 59.090 58.000 -0.031 0.000 1.446 32 F CB 0.108 39.083 39.000 -0.042 0.000 1.092 32 F HN -0.034 8.350 8.300 0.140 0.000 0.554 33 G N -1.786 107.089 108.800 0.124 0.000 2.148 33 G HA2 -0.293 3.692 3.960 0.043 0.000 0.254 33 G HA3 -0.293 3.698 3.960 0.052 0.000 0.254 33 G C -0.661 174.280 174.900 0.069 0.000 0.981 33 G CA 0.273 45.414 45.100 0.068 0.000 0.670 33 G HN -0.083 8.238 8.290 0.114 0.037 0.528 34 L N -0.155 121.123 121.223 0.092 0.000 2.400 34 L HA 0.174 4.529 4.340 0.024 0.000 0.261 34 L C -0.842 176.030 176.870 0.003 0.000 1.554 34 L CA -0.056 54.807 54.840 0.039 0.000 0.774 34 L CB -0.393 41.682 42.059 0.027 0.000 0.964 34 L HN -0.423 7.847 8.230 0.156 0.054 0.524 35 M N -0.774 118.824 119.600 -0.003 0.000 7.135 35 M HA -0.394 4.283 4.480 -0.068 -0.238 0.157 35 M C -0.886 175.334 176.300 -0.134 0.000 0.618 35 M CA 1.290 56.549 55.300 -0.067 0.000 1.297 35 M CB 0.267 32.826 32.600 -0.070 0.000 0.542 35 M HN -0.187 8.113 8.290 0.016 0.000 0.190 36 R N 0.451 120.773 120.500 -0.296 0.000 2.457 36 R HA 0.162 4.349 4.340 -0.254 0.000 0.284 36 R C -1.438 174.587 176.300 -0.458 0.000 1.024 36 R CA -0.373 55.469 56.100 -0.430 0.000 1.025 36 R CB 1.705 31.551 30.300 -0.757 0.000 1.063 36 R HN 0.111 8.161 8.270 -0.366 0.000 0.493 37 R N 1.895 122.196 120.500 -0.332 0.000 2.566 37 R HA 0.710 5.251 4.340 -0.017 -0.211 0.271 37 R C -1.673 174.598 176.300 -0.049 0.000 1.071 37 R CA -0.824 55.193 56.100 -0.138 0.000 0.915 37 R CB 3.419 33.617 30.300 -0.169 0.000 1.228 37 R HN 0.285 8.311 8.270 -0.407 0.000 0.449 38 E N 4.800 125.053 120.200 0.087 0.000 2.266 38 E HA 0.453 4.822 4.350 0.031 0.000 0.268 38 E C -2.323 174.313 176.600 0.061 0.000 0.879 38 E CA -1.873 54.578 56.400 0.085 0.000 0.762 38 E CB 3.896 33.694 29.700 0.163 0.000 1.199 38 E HN 0.256 8.705 8.360 0.149 0.000 0.422 39 L N 2.216 123.453 121.223 0.023 0.000 2.422 39 L HA 0.964 5.590 4.340 0.050 -0.257 0.264 39 L C -1.598 175.286 176.870 0.025 0.000 0.984 39 L CA -1.383 53.460 54.840 0.005 0.000 0.819 39 L CB 3.729 45.726 42.059 -0.102 0.000 1.330 39 L HN 0.408 8.646 8.230 0.013 0.000 0.410 40 A N 3.642 126.509 122.820 0.078 0.000 2.486 40 A HA 0.450 4.803 4.320 0.054 0.000 0.300 40 A C -1.733 175.963 177.584 0.186 0.000 1.048 40 A CA -1.214 50.887 52.037 0.107 0.000 0.696 40 A CB 3.444 22.529 19.000 0.141 0.000 1.278 40 A HN 0.236 8.455 8.150 0.115 0.000 0.405 41 c N 3.105 121.805 118.600 0.167 0.000 2.653 41 c HA -0.080 4.739 4.570 0.415 0.000 0.421 41 c C 0.476 174.855 174.090 0.482 0.000 1.334 41 c CA -0.709 55.822 56.329 0.335 0.000 1.885 41 c CB -1.503 41.096 42.510 0.149 0.000 2.645 41 c HN 0.702 8.965 8.230 0.056 0.000 0.601 42 E N 3.935 124.393 120.200 0.431 0.000 2.608 42 E HA -0.479 4.258 4.350 0.289 -0.214 0.259 42 E C 1.358 178.085 176.600 0.212 0.000 0.951 42 E CA 1.615 58.137 56.400 0.203 0.000 0.945 42 E CB 0.479 30.105 29.700 -0.122 0.000 0.916 42 E HN -0.319 8.375 8.360 0.556 0.000 0.477 43 G N 4.601 113.486 108.800 0.143 0.000 2.234 43 G HA2 -0.377 3.544 3.960 -0.064 0.000 0.235 43 G HA3 -0.377 3.474 3.960 -0.182 0.000 0.235 43 G C -0.556 174.215 174.900 -0.217 0.000 0.997 43 G CA 0.303 45.361 45.100 -0.069 0.000 0.623 43 G HN 0.045 8.323 8.290 0.168 0.112 0.514 44 Y N 1.021 121.374 120.300 0.088 0.000 2.496 44 Y HA 0.399 4.990 4.550 0.068 0.000 0.331 44 Y C -1.936 174.014 175.900 0.083 0.000 1.140 44 Y CA -2.992 55.157 58.100 0.083 0.000 1.166 44 Y CB 0.268 38.785 38.460 0.095 0.000 1.249 44 Y HN -0.357 8.197 8.280 0.571 0.069 0.479 45 P HA 0.282 4.928 4.420 0.134 -0.145 0.277 45 P C -1.576 175.813 177.300 0.147 0.000 1.240 45 P CA -0.649 62.537 63.100 0.143 0.000 0.798 45 P CB 1.259 33.016 31.700 0.094 0.000 0.979 46 I N 0.062 120.706 120.570 0.124 0.000 2.693 46 I HA 0.348 4.584 4.170 0.111 0.000 0.303 46 I C -2.161 174.003 176.117 0.079 0.000 1.025 46 I CA -1.908 59.458 61.300 0.110 0.000 1.086 46 I CB 3.843 41.917 38.000 0.122 0.000 1.268 46 I HN 0.628 8.909 8.210 0.119 0.000 0.440 47 E N 6.476 126.720 120.200 0.073 0.000 2.234 47 E HA 0.546 5.070 4.350 0.036 -0.152 0.266 47 E C -1.577 175.057 176.600 0.057 0.000 0.877 47 E CA -1.820 54.612 56.400 0.054 0.000 0.758 47 E CB 2.850 32.583 29.700 0.056 0.000 1.170 47 E HN 0.092 8.501 8.360 0.083 0.000 0.415 48 L N 4.598 125.828 121.223 0.011 0.000 2.365 48 L HA 0.340 4.734 4.340 0.089 0.000 0.273 48 L C -1.503 175.365 176.870 -0.003 0.000 1.000 48 L CA -0.826 54.002 54.840 -0.019 0.000 0.819 48 L CB 2.436 44.347 42.059 -0.245 0.000 1.284 48 L HN 0.430 8.655 8.230 -0.009 0.000 0.418 49 R N 0.781 121.337 120.500 0.093 0.000 2.548 49 R HA 0.642 5.190 4.340 0.036 -0.187 0.280 49 R C -1.541 174.858 176.300 0.166 0.000 1.061 49 R CA -1.261 54.892 56.100 0.089 0.000 0.915 49 R CB 3.705 34.053 30.300 0.079 0.000 1.210 49 R HN -0.265 8.128 8.270 0.204 0.000 0.442 50 c N 3.792 122.468 118.600 0.126 0.000 2.366 50 c HA 0.454 5.159 4.570 0.224 0.000 0.345 50 c C -2.125 172.023 174.090 0.097 0.000 1.209 50 c CA -2.392 54.032 56.329 0.157 0.000 2.050 50 c CB -0.063 42.536 42.510 0.149 0.000 2.359 50 c HN 0.527 8.700 8.230 0.073 0.101 0.527 51 P HA 0.021 4.468 4.420 0.044 0.000 0.274 51 P C -0.270 177.058 177.300 0.047 0.000 1.237 51 P CA 0.297 63.429 63.100 0.053 0.000 0.793 51 P CB 0.707 32.431 31.700 0.039 0.000 0.977 52 G N 1.111 109.931 108.800 0.033 0.000 2.652 52 G HA2 -0.340 3.634 3.960 0.023 0.000 0.318 52 G HA3 -0.340 3.640 3.960 0.033 0.000 0.318 52 G C -0.417 174.503 174.900 0.034 0.000 1.295 52 G CA 0.889 46.007 45.100 0.030 0.000 0.999 52 G HN 0.215 8.520 8.290 0.026 0.000 0.548 53 S N 3.771 119.499 115.700 0.046 0.000 2.583 53 S HA 0.102 4.589 4.470 0.029 0.000 0.239 53 S C -0.686 173.967 174.600 0.089 0.000 0.966 53 S CA -0.116 58.117 58.200 0.056 0.000 0.973 53 S CB 0.482 63.725 63.200 0.072 0.000 0.794 53 S HN 0.009 8.347 8.310 0.048 0.000 0.463 54 D N 2.300 122.751 120.400 0.084 0.000 2.377 54 D HA 0.266 5.052 4.640 0.128 -0.069 0.245 54 D C -0.490 175.874 176.300 0.107 0.000 1.196 54 D CA 0.486 54.551 54.000 0.108 0.000 0.962 54 D CB 1.420 42.282 40.800 0.103 0.000 1.127 54 D HN -0.444 7.885 8.370 0.069 0.082 0.471 55 V N -7.539 112.455 119.914 0.133 0.000 2.823 55 V HA 0.422 4.676 4.120 0.065 -0.095 0.312 55 V C -0.670 175.496 176.094 0.121 0.000 1.072 55 V CA -2.407 59.960 62.300 0.112 0.000 0.937 55 V CB 3.142 35.062 31.823 0.162 0.000 1.013 55 V HN 0.859 9.014 8.190 0.146 0.122 0.430 56 I N 4.181 124.790 120.570 0.065 0.000 2.648 56 I HA -0.113 4.181 4.170 0.208 0.000 0.284 56 I C -0.826 175.337 176.117 0.076 0.000 1.153 56 I CA 1.248 62.572 61.300 0.040 0.000 1.426 56 I CB 0.618 38.476 38.000 -0.237 0.000 1.381 56 I HN 0.929 9.022 8.210 0.017 0.128 0.571 57 M N 5.868 125.584 119.600 0.193 0.000 2.007 57 M HA 0.546 5.088 4.480 0.104 0.000 0.285 57 M C -1.580 174.863 176.300 0.237 0.000 0.893 57 M CA -1.263 54.139 55.300 0.169 0.000 0.925 57 M CB 1.550 34.249 32.600 0.165 0.000 1.568 57 M HN 0.178 8.690 8.290 0.371 0.000 0.414 58 V N 8.031 128.042 119.914 0.162 0.000 2.493 58 V HA -0.367 3.950 4.120 0.327 0.000 0.292 58 V C -0.231 176.122 176.094 0.432 0.000 1.016 58 V CA 2.088 64.534 62.300 0.244 0.000 1.097 58 V CB 0.011 31.845 31.823 0.017 0.000 0.947 58 V HN 0.384 8.882 8.190 0.064 -0.270 0.479 59 E N 9.026 129.493 120.200 0.445 0.000 2.110 59 E HA 0.111 4.650 4.350 0.315 0.000 0.193 59 E C -0.494 176.248 176.600 0.237 0.000 0.950 59 E CA 0.878 57.474 56.400 0.327 0.000 0.840 59 E CB 1.375 31.179 29.700 0.172 0.000 0.809 59 E HN 0.428 9.034 8.360 0.410 0.000 0.465 60 N N -1.741 117.125 118.700 0.276 0.000 2.484 60 N HA 0.158 4.733 4.740 -0.275 0.000 0.269 60 N C -2.866 172.842 175.510 0.330 0.000 1.237 60 N CA -0.159 52.950 53.050 0.099 0.000 0.838 60 N CB 4.128 42.595 38.487 -0.034 0.000 1.593 60 N HN -0.231 8.339 8.380 0.318 0.000 0.485 61 A N -0.345 122.698 122.820 0.371 0.000 2.599 61 A HA 0.803 5.451 4.320 0.266 -0.168 0.294 61 A C -2.746 175.023 177.584 0.308 0.000 1.055 61 A CA -0.391 51.852 52.037 0.343 0.000 0.683 61 A CB 3.678 22.905 19.000 0.379 0.000 1.278 61 A HN 0.226 8.549 8.150 0.288 0.000 0.412 62 N N -0.820 118.036 118.700 0.260 0.000 2.331 62 N HA 0.270 5.165 4.740 0.259 0.000 0.280 62 N C -2.285 173.327 175.510 0.170 0.000 1.155 62 N CA 0.091 53.282 53.050 0.234 0.000 0.822 62 N CB 3.771 42.406 38.487 0.247 0.000 1.619 62 N HN 0.036 8.564 8.380 0.247 0.000 0.476 63 Y N 6.845 127.106 120.300 -0.065 0.000 2.334 63 Y HA 0.771 5.315 4.550 -0.312 -0.181 0.336 63 Y C -1.435 174.291 175.900 -0.289 0.000 0.960 63 Y CA -1.395 56.546 58.100 -0.265 0.000 1.164 63 Y CB 2.051 40.272 38.460 -0.399 0.000 1.155 63 Y HN -0.384 8.023 8.280 0.211 0.000 0.478 64 G N 8.230 116.419 108.800 -1.017 0.000 2.564 64 G HA2 0.045 3.411 3.960 -0.989 0.000 0.139 64 G HA3 0.045 3.748 3.960 -0.729 -0.181 0.139 64 G C -3.138 171.013 174.900 -1.248 0.000 1.147 64 G CA 0.681 45.193 45.100 -0.980 0.000 1.031 64 G HN 0.667 8.334 8.290 -1.037 0.000 0.482 65 R N 0.218 120.142 120.500 -0.961 0.000 2.518 65 R HA 0.273 3.828 4.340 -1.309 0.000 0.287 65 R C -2.086 173.955 176.300 -0.432 0.000 1.135 65 R CA -0.168 55.471 56.100 -0.769 0.000 0.967 65 R CB 2.172 32.249 30.300 -0.372 0.000 1.212 65 R HN -0.159 7.637 8.270 -0.789 0.000 0.422 66 T N 0.780 115.276 114.554 -0.097 0.000 3.058 66 T HA 0.307 4.704 4.350 -0.151 -0.137 0.278 66 T C -0.776 173.980 174.700 0.093 0.000 0.974 66 T CA -1.003 61.078 62.100 -0.033 0.000 0.893 66 T CB 1.230 70.126 68.868 0.046 0.000 1.138 66 T HN 0.389 8.789 8.240 0.267 0.000 0.529 67 D N -0.438 120.056 120.400 0.157 0.000 2.661 67 D HA 0.101 4.768 4.640 0.045 0.000 0.228 67 D C -1.868 174.472 176.300 0.067 0.000 1.210 67 D CA -1.466 52.583 54.000 0.082 0.000 0.826 67 D CB 3.532 44.351 40.800 0.031 0.000 1.542 67 D HN -0.850 7.627 8.370 0.272 0.057 0.447 68 D N -0.733 119.674 120.400 0.011 0.000 2.433 68 D HA -0.014 4.630 4.640 0.006 0.000 0.211 68 D C -0.368 175.909 176.300 -0.040 0.000 1.114 68 D CA 0.018 54.012 54.000 -0.010 0.000 0.837 68 D CB 0.265 41.050 40.800 -0.024 0.000 0.984 68 D HN 0.117 8.486 8.370 -0.000 0.000 0.505 69 K N -1.599 118.773 120.400 -0.048 0.000 2.358 69 K HA 0.115 4.393 4.320 -0.070 0.000 0.197 69 K C -1.448 175.091 176.600 -0.100 0.000 1.025 69 K CA -0.288 55.957 56.287 -0.070 0.000 1.104 69 K CB 0.769 33.232 32.500 -0.062 0.000 0.855 69 K HN 0.102 8.704 8.250 -0.036 -0.373 0.531 70 I N -0.495 120.006 120.570 -0.115 0.000 2.404 70 I HA 0.114 4.185 4.170 -0.165 0.000 0.293 70 I C -0.225 175.792 176.117 -0.167 0.000 0.992 70 I CA -1.644 59.554 61.300 -0.169 0.000 1.149 70 I CB 1.005 38.826 38.000 -0.298 0.000 1.315 70 I HN -0.686 7.420 8.210 -0.079 0.056 0.446 71 c N 4.480 122.965 118.600 -0.193 0.000 3.348 71 c HA -0.254 4.168 4.570 -0.246 0.000 0.289 71 c C -0.591 173.259 174.090 -0.401 0.000 1.167 71 c CA -0.177 55.983 56.329 -0.282 0.000 2.406 71 c CB -2.435 39.925 42.510 -0.250 0.000 1.487 71 c HN 0.966 9.092 8.230 -0.174 0.000 0.520 72 D N 1.896 122.136 120.400 -0.266 0.000 2.520 72 D HA -0.225 4.296 4.640 -0.198 0.000 0.243 72 D C -0.247 175.889 176.300 -0.274 0.000 1.160 72 D CA 1.149 55.016 54.000 -0.222 0.000 0.877 72 D CB 0.621 41.339 40.800 -0.136 0.000 1.150 72 D HN -0.282 7.964 8.370 -0.206 0.000 0.494 73 A N 6.220 128.884 122.820 -0.259 0.000 2.681 73 A HA 0.170 4.423 4.320 -0.110 0.000 0.278 73 A C -2.341 175.233 177.584 -0.017 0.000 1.272 73 A CA -0.608 51.328 52.037 -0.168 0.000 0.750 73 A CB 2.211 21.032 19.000 -0.298 0.000 1.351 73 A HN -0.204 7.817 8.150 -0.216 0.000 0.514 74 D N -1.651 118.801 120.400 0.086 0.000 2.455 74 D HA 0.038 4.748 4.640 0.117 0.000 0.241 74 D C -0.103 176.274 176.300 0.128 0.000 1.138 74 D CA -1.783 52.300 54.000 0.139 0.000 0.877 74 D CB -0.996 39.925 40.800 0.201 0.000 1.187 74 D HN -0.189 8.262 8.370 0.136 0.000 0.451 75 P HA -0.224 4.161 4.420 -0.058 0.000 0.216 75 P C 0.888 178.131 177.300 -0.095 0.000 1.150 75 P CA 1.867 64.933 63.100 -0.058 0.000 0.837 75 P CB 0.156 31.748 31.700 -0.179 0.000 0.786 76 F N -4.912 115.049 119.950 0.017 0.000 2.216 76 F HA -0.157 4.377 4.527 0.012 0.000 0.300 76 F C 1.548 177.363 175.800 0.026 0.000 1.085 76 F CA 3.295 61.306 58.000 0.018 0.000 1.326 76 F CB -0.722 38.290 39.000 0.019 0.000 1.027 76 F HN -0.437 8.108 8.300 0.443 0.020 0.497 77 Q N -3.054 116.881 119.800 0.226 0.000 2.398 77 Q HA -0.080 4.498 4.340 0.146 -0.150 0.204 77 Q C 1.894 177.966 176.000 0.120 0.000 0.932 77 Q CA 1.609 57.515 55.803 0.171 0.000 0.916 77 Q CB 0.604 29.478 28.738 0.226 0.000 1.024 77 Q HN -0.563 7.742 8.270 0.256 0.119 0.504 78 M N -2.053 117.590 119.600 0.072 0.000 2.428 78 M HA 0.072 4.581 4.480 0.048 0.000 0.239 78 M C 1.026 177.319 176.300 -0.012 0.000 1.121 78 M CA 1.608 56.922 55.300 0.024 0.000 1.019 78 M CB -0.044 32.548 32.600 -0.014 0.000 1.485 78 M HN -0.418 7.748 8.290 0.069 0.166 0.484 79 E N -0.760 119.426 120.200 -0.024 0.000 2.051 79 E HA -0.293 4.016 4.350 -0.068 0.000 0.192 79 E C 0.038 176.620 176.600 -0.030 0.000 0.991 79 E CA 2.380 58.751 56.400 -0.050 0.000 0.799 79 E CB 0.235 29.894 29.700 -0.068 0.000 0.748 79 E HN -0.563 7.738 8.360 -0.004 0.056 0.449 80 N N -1.969 116.719 118.700 -0.020 0.000 2.405 80 N HA -0.085 4.640 4.740 -0.026 0.000 0.260 80 N C 0.027 175.507 175.510 -0.049 0.000 1.152 80 N CA 0.108 53.139 53.050 -0.032 0.000 0.948 80 N CB 0.088 38.553 38.487 -0.036 0.000 1.111 80 N HN -0.301 8.075 8.380 -0.008 0.000 0.485 81 V N -1.832 118.057 119.914 -0.041 0.000 3.039 81 V HA 0.246 4.334 4.120 -0.052 0.000 0.369 81 V C -0.891 175.161 176.094 -0.070 0.000 1.344 81 V CA -0.437 61.837 62.300 -0.043 0.000 1.270 81 V CB -0.535 31.284 31.823 -0.006 0.000 1.284 81 V HN 0.063 8.237 8.190 -0.027 0.000 0.518 82 Q N 1.114 120.849 119.800 -0.108 0.000 3.255 82 Q HA 0.256 4.518 4.340 -0.131 0.000 0.231 82 Q C -2.034 173.843 176.000 -0.205 0.000 0.935 82 Q CA -0.441 55.302 55.803 -0.101 0.000 0.714 82 Q CB 0.007 28.772 28.738 0.045 0.000 1.345 82 Q HN -0.081 8.040 8.270 -0.102 0.087 0.463 83 c N 1.786 120.062 118.600 -0.540 0.000 2.599 83 c HA 0.366 4.809 4.570 -0.211 0.000 0.354 83 c C -2.343 171.292 174.090 -0.757 0.000 1.092 83 c CA -0.711 55.345 56.329 -0.454 0.000 1.280 83 c CB 1.720 44.006 42.510 -0.374 0.000 1.829 83 c HN 0.166 7.898 8.230 -0.831 0.000 0.454 84 Y N 5.341 125.593 120.300 -0.081 0.000 2.570 84 Y HA 0.080 4.645 4.550 -0.079 -0.063 0.345 84 Y C -1.811 174.082 175.900 -0.012 0.000 1.014 84 Y CA -0.779 57.290 58.100 -0.051 0.000 1.063 84 Y CB 3.805 42.256 38.460 -0.016 0.000 1.272 84 Y HN 0.079 8.389 8.280 0.050 0.000 0.477 85 L N 1.626 122.964 121.223 0.191 0.000 2.534 85 L HA 0.650 5.088 4.340 0.162 0.000 0.259 85 L C -2.136 174.861 176.870 0.213 0.000 1.108 85 L CA -3.469 51.482 54.840 0.184 0.000 0.905 85 L CB 1.481 43.664 42.059 0.207 0.000 1.138 85 L HN 0.548 9.357 8.230 0.223 -0.446 0.475 86 P HA -0.202 4.321 4.420 0.173 0.000 0.215 86 P C 0.874 178.311 177.300 0.229 0.000 1.157 86 P CA 2.702 65.908 63.100 0.176 0.000 0.874 86 P CB -0.034 31.736 31.700 0.117 0.000 0.790 87 D N -3.061 117.457 120.400 0.197 0.000 2.271 87 D HA -0.252 4.497 4.640 0.182 0.000 0.207 87 D C 1.665 178.103 176.300 0.231 0.000 0.983 87 D CA 2.904 57.016 54.000 0.188 0.000 0.878 87 D CB -1.074 39.808 40.800 0.136 0.000 0.920 87 D HN 0.434 8.905 8.370 0.168 0.000 0.479 88 A N -0.115 122.889 122.820 0.306 0.000 1.986 88 A HA -0.359 4.276 4.320 0.525 0.000 0.220 88 A C 1.104 178.898 177.584 0.350 0.000 1.171 88 A CA 2.981 55.264 52.037 0.411 0.000 0.640 88 A CB -0.587 18.645 19.000 0.386 0.000 0.811 88 A HN -0.156 8.004 8.150 0.289 0.164 0.451 89 F N -0.626 119.430 119.950 0.177 0.000 2.102 89 F HA -0.409 4.207 4.527 0.148 0.000 0.298 89 F C 1.319 177.180 175.800 0.102 0.000 1.105 89 F CA 3.528 61.609 58.000 0.135 0.000 1.239 89 F CB 0.238 39.303 39.000 0.108 0.000 0.991 89 F HN -0.011 8.421 8.300 0.437 0.130 0.474 90 K N 0.368 120.734 120.400 -0.056 0.000 2.097 90 K HA -0.313 3.773 4.320 -0.391 0.000 0.206 90 K C 2.212 178.693 176.600 -0.198 0.000 1.049 90 K CA 3.145 59.320 56.287 -0.186 0.000 0.933 90 K CB -0.734 31.771 32.500 0.008 0.000 0.717 90 K HN -0.736 7.555 8.250 0.210 0.084 0.442 91 I N 0.753 121.257 120.570 -0.109 0.000 2.179 91 I HA -0.507 3.563 4.170 -0.166 0.000 0.242 91 I C 2.474 178.494 176.117 -0.162 0.000 1.088 91 I CA 3.486 64.694 61.300 -0.154 0.000 1.357 91 I CB -0.158 37.711 38.000 -0.219 0.000 1.051 91 I HN -0.337 7.861 8.210 -0.020 0.000 0.409 92 M N -1.280 118.257 119.600 -0.106 0.000 2.200 92 M HA -0.223 4.221 4.480 -0.061 0.000 0.265 92 M C 2.610 178.795 176.300 -0.192 0.000 1.066 92 M CA 0.548 55.795 55.300 -0.088 0.000 1.127 92 M CB -1.461 31.154 32.600 0.025 0.000 1.379 92 M HN -0.436 7.830 8.290 -0.040 0.000 0.420 93 S N 1.425 116.908 115.700 -0.363 0.000 2.356 93 S HA -0.300 4.129 4.470 -0.296 -0.136 0.223 93 S C 2.642 177.114 174.600 -0.214 0.000 1.032 93 S CA 4.128 62.099 58.200 -0.381 0.000 1.005 93 S CB -0.370 62.407 63.200 -0.706 0.000 0.867 93 S HN 0.147 8.168 8.310 -0.481 0.000 0.449 94 Q N 0.679 120.363 119.800 -0.193 0.000 2.124 94 Q HA -0.342 3.937 4.340 -0.102 0.000 0.202 94 Q C 2.471 178.406 176.000 -0.107 0.000 0.977 94 Q CA 3.141 58.869 55.803 -0.125 0.000 0.850 94 Q CB -0.107 28.563 28.738 -0.114 0.000 0.901 94 Q HN -0.224 7.909 8.270 -0.229 0.000 0.429 95 R N -2.509 117.918 120.500 -0.122 0.000 2.119 95 R HA -0.159 4.125 4.340 -0.094 0.000 0.222 95 R C 1.072 177.313 176.300 -0.098 0.000 1.088 95 R CA 2.318 58.354 56.100 -0.105 0.000 0.984 95 R CB 0.278 30.510 30.300 -0.113 0.000 0.884 95 R HN -0.606 7.480 8.270 -0.143 0.097 0.447 96 c N -5.867 112.666 118.600 -0.113 0.000 3.188 96 c HA 0.189 4.692 4.570 -0.111 0.000 0.315 96 c C -0.683 173.348 174.090 -0.098 0.000 1.285 96 c CA -0.806 55.449 56.329 -0.123 0.000 1.729 96 c CB 0.738 43.139 42.510 -0.182 0.000 2.257 96 c HN 0.248 8.302 8.230 -0.127 0.101 0.645 97 N N 2.704 121.357 118.700 -0.079 0.000 2.412 97 N HA -0.151 4.770 4.740 -0.016 -0.191 0.258 97 N C -0.052 175.458 175.510 0.001 0.000 1.236 97 N CA 1.145 54.176 53.050 -0.031 0.000 0.882 97 N CB -0.187 38.281 38.487 -0.032 0.000 1.066 97 N HN 0.109 8.324 8.380 -0.098 0.106 0.465 98 N N -3.243 115.483 118.700 0.043 0.000 2.828 98 N HA -0.425 4.404 4.740 0.148 0.000 0.248 98 N C -1.548 173.988 175.510 0.043 0.000 1.044 98 N CA 2.325 55.434 53.050 0.097 0.000 0.851 98 N CB -0.695 37.866 38.487 0.123 0.000 1.136 98 N HN 0.230 8.641 8.380 0.052 0.000 0.572 99 R N -2.195 118.298 120.500 -0.012 0.000 2.711 99 R HA 0.354 4.640 4.340 -0.089 0.000 0.284 99 R C 0.501 176.770 176.300 -0.052 0.000 0.968 99 R CA -1.621 54.444 56.100 -0.058 0.000 0.924 99 R CB 2.288 32.547 30.300 -0.068 0.000 1.162 99 R HN -0.419 7.788 8.270 -0.016 0.054 0.465 100 T N 3.381 117.895 114.554 -0.068 0.000 2.904 100 T HA -0.204 4.283 4.350 -0.005 -0.140 0.267 100 T C -0.361 174.321 174.700 -0.029 0.000 1.059 100 T CA 3.817 65.895 62.100 -0.036 0.000 1.137 100 T CB 1.003 69.840 68.868 -0.051 0.000 0.879 100 T HN 0.606 8.787 8.240 -0.099 0.000 0.467 101 Q N -2.384 117.387 119.800 -0.049 0.000 2.418 101 Q HA 0.640 5.135 4.340 -0.052 -0.186 0.282 101 Q C -1.864 174.100 176.000 -0.061 0.000 1.044 101 Q CA -1.678 54.097 55.803 -0.046 0.000 0.813 101 Q CB 3.411 32.136 28.738 -0.022 0.000 1.428 101 Q HN -0.579 7.639 8.270 -0.059 0.017 0.402 102 c N -1.293 117.268 118.600 -0.065 0.000 3.082 102 c HA 0.430 4.969 4.570 -0.053 0.000 0.324 102 c C -2.605 171.463 174.090 -0.037 0.000 1.210 102 c CA -1.142 55.150 56.329 -0.061 0.000 1.366 102 c CB 3.377 45.834 42.510 -0.089 0.000 1.756 102 c HN 0.495 8.687 8.230 -0.063 0.000 0.485 103 V N 2.465 122.364 119.914 -0.025 0.000 2.531 103 V HA 0.973 5.320 4.120 0.013 -0.219 0.301 103 V C -0.599 175.495 176.094 -0.001 0.000 1.034 103 V CA -1.633 60.666 62.300 -0.001 0.000 0.865 103 V CB 2.191 34.018 31.823 0.005 0.000 0.995 103 V HN 0.152 8.322 8.190 -0.034 0.000 0.424 104 V N 7.827 127.760 119.914 0.032 0.000 2.925 104 V HA 0.275 4.388 4.120 -0.011 0.000 0.311 104 V C -1.466 174.686 176.094 0.097 0.000 1.104 104 V CA -1.751 60.572 62.300 0.038 0.000 0.954 104 V CB 4.195 36.053 31.823 0.057 0.000 1.022 104 V HN 0.020 8.241 8.190 0.053 0.000 0.427 105 V N 4.435 124.394 119.914 0.074 0.000 2.427 105 V HA -0.020 4.164 4.120 0.106 0.000 0.268 105 V C 0.192 176.442 176.094 0.260 0.000 1.046 105 V CA -0.147 62.219 62.300 0.110 0.000 0.970 105 V CB -0.394 31.450 31.823 0.035 0.000 1.001 105 V HN 0.328 8.519 8.190 0.001 0.000 0.476 106 A N 9.197 132.152 122.820 0.225 0.000 2.305 106 A HA -0.045 4.306 4.320 0.053 0.000 0.236 106 A C -0.702 176.934 177.584 0.086 0.000 1.392 106 A CA 0.071 52.190 52.037 0.136 0.000 1.205 106 A CB -1.573 17.525 19.000 0.163 0.000 0.881 106 A HN 0.339 8.601 8.150 0.187 0.000 0.558 107 G N -2.408 106.496 108.800 0.173 0.000 2.725 107 G HA2 -0.070 3.940 3.960 0.083 0.000 0.098 107 G HA3 -0.070 3.959 3.960 0.116 0.000 0.098 107 G C -1.792 173.163 174.900 0.092 0.000 1.188 107 G CA 0.173 45.345 45.100 0.119 0.000 1.237 107 G HN -0.232 8.093 8.290 0.283 0.135 0.596 108 S N 0.091 115.816 115.700 0.042 0.000 2.392 108 S HA -0.425 4.045 4.470 -0.001 0.000 0.622 108 S C 1.114 175.709 174.600 -0.008 0.000 3.454 108 S CA 1.730 59.932 58.200 0.004 0.000 3.792 108 S CB 0.437 63.625 63.200 -0.020 0.000 0.465 108 S HN 0.081 8.412 8.310 0.033 0.000 1.723 109 D N 0.416 120.793 120.400 -0.038 0.000 2.392 109 D HA -0.160 4.456 4.640 -0.039 0.000 0.228 109 D C 0.494 176.718 176.300 -0.127 0.000 1.003 109 D CA 1.914 55.877 54.000 -0.060 0.000 0.917 109 D CB -0.615 40.150 40.800 -0.058 0.000 0.890 109 D HN 0.315 8.662 8.370 -0.038 0.000 0.532 110 A N -2.981 119.736 122.820 -0.172 0.000 2.169 110 A HA 0.049 4.145 4.320 -0.373 0.000 0.212 110 A C -0.619 176.503 177.584 -0.770 0.000 1.153 110 A CA 1.084 52.877 52.037 -0.406 0.000 0.756 110 A CB 0.955 19.731 19.000 -0.372 0.000 0.813 110 A HN -0.503 7.486 8.150 -0.101 0.101 0.471 111 F N -2.833 116.977 119.950 -0.233 0.000 2.573 111 F HA 0.253 4.635 4.527 -0.243 0.000 0.316 111 F C -2.492 173.235 175.800 -0.122 0.000 1.148 111 F CA -2.148 55.662 58.000 -0.317 0.000 0.940 111 F CB 2.360 40.802 39.000 -0.931 0.000 1.214 111 F HN -0.585 7.615 8.300 -0.084 0.050 0.448 112 P HA -0.162 4.308 4.420 0.083 0.000 0.314 112 P C -1.590 175.836 177.300 0.209 0.000 1.376 112 P CA -0.088 63.097 63.100 0.142 0.000 0.821 112 P CB 0.666 32.446 31.700 0.133 0.000 1.691 113 D N -4.012 116.483 120.400 0.158 0.000 2.336 113 D HA 0.248 4.997 4.640 0.182 0.000 0.248 113 D C -1.488 174.857 176.300 0.075 0.000 1.326 113 D CA -2.175 51.902 54.000 0.129 0.000 0.973 113 D CB 0.492 41.338 40.800 0.076 0.000 1.255 113 D HN -0.128 8.315 8.370 0.122 0.000 0.558 114 P HA 0.174 4.615 4.420 0.035 0.000 0.245 114 P C -1.631 175.646 177.300 -0.039 0.000 1.203 114 P CA 0.218 63.324 63.100 0.010 0.000 0.792 114 P CB 0.546 32.244 31.700 -0.003 0.000 0.997 115 c N -3.594 114.966 118.600 -0.065 0.000 3.199 115 c HA 0.376 4.918 4.570 -0.046 0.000 0.376 115 c C -2.728 171.322 174.090 -0.067 0.000 1.023 115 c CA -3.115 53.169 56.329 -0.075 0.000 1.304 115 c CB -0.497 41.937 42.510 -0.128 0.000 1.676 115 c HN -0.641 7.584 8.230 -0.059 -0.030 0.553 116 P HA 0.058 4.460 4.420 -0.029 0.000 0.276 116 P C 0.729 178.019 177.300 -0.016 0.000 1.244 116 P CA 0.640 63.727 63.100 -0.022 0.000 0.801 116 P CB 0.333 32.029 31.700 -0.006 0.000 1.006 117 G N 0.747 109.541 108.800 -0.011 0.000 2.162 117 G HA2 -0.398 3.569 3.960 0.012 0.000 0.260 117 G HA3 -0.398 3.571 3.960 0.015 0.000 0.260 117 G C -0.835 174.081 174.900 0.026 0.000 0.976 117 G CA 0.390 45.496 45.100 0.010 0.000 0.655 117 G HN 0.567 8.847 8.290 -0.017 0.000 0.533 118 T N 1.574 116.127 114.554 -0.002 0.000 2.893 118 T HA 0.240 4.712 4.350 0.067 -0.082 0.291 118 T C -2.517 172.188 174.700 0.009 0.000 1.028 118 T CA -0.675 61.435 62.100 0.016 0.000 0.995 118 T CB 2.845 71.695 68.868 -0.030 0.000 1.051 118 T HN -0.849 7.308 8.240 -0.032 0.064 0.470 119 Y N 6.804 127.090 120.300 -0.023 0.000 2.584 119 Y HA -0.006 4.550 4.550 0.010 0.000 0.351 119 Y C -1.379 174.477 175.900 -0.072 0.000 1.030 119 Y CA 1.150 59.245 58.100 -0.008 0.000 1.332 119 Y CB -0.106 38.376 38.460 0.036 0.000 1.148 119 Y HN 0.216 8.491 8.280 0.213 0.133 0.528 120 K N 6.427 126.742 120.400 -0.142 0.000 2.627 120 K HA 0.120 4.290 4.320 -0.388 -0.082 0.269 120 K C -1.029 175.554 176.600 -0.028 0.000 1.029 120 K CA -0.459 55.644 56.287 -0.307 0.000 1.026 120 K CB 2.117 34.208 32.500 -0.682 0.000 1.350 120 K HN 1.044 9.557 8.250 -0.336 -0.464 0.506 121 Y N -7.421 112.754 120.300 -0.207 0.000 2.814 121 Y HA 0.328 5.101 4.550 0.108 -0.157 0.348 121 Y C -3.129 172.758 175.900 -0.023 0.000 1.245 121 Y CA -1.449 56.643 58.100 -0.013 0.000 1.086 121 Y CB 1.799 40.282 38.460 0.038 0.000 1.373 121 Y HN 0.071 7.833 8.280 -0.864 0.000 0.451 122 L N 0.094 121.595 121.223 0.464 0.000 2.409 122 L HA 0.716 5.404 4.340 0.272 -0.184 0.272 122 L C -2.150 174.889 176.870 0.283 0.000 0.980 122 L CA -0.750 54.271 54.840 0.302 0.000 0.826 122 L CB 4.023 46.124 42.059 0.070 0.000 1.268 122 L HN 0.044 8.534 8.230 0.434 0.000 0.407 123 E N 7.052 127.419 120.200 0.279 0.000 2.176 123 E HA 0.683 5.272 4.350 0.124 -0.165 0.267 123 E C -1.975 174.740 176.600 0.191 0.000 0.893 123 E CA -1.929 54.582 56.400 0.186 0.000 0.761 123 E CB 3.496 33.302 29.700 0.178 0.000 1.133 123 E HN 0.324 8.859 8.360 0.292 0.000 0.409 124 V N 6.543 126.565 119.914 0.180 0.000 2.525 124 V HA 0.377 4.785 4.120 0.251 -0.137 0.299 124 V C -1.852 174.399 176.094 0.260 0.000 1.034 124 V CA -0.892 61.548 62.300 0.234 0.000 0.863 124 V CB 2.836 34.796 31.823 0.228 0.000 0.999 124 V HN 0.928 9.209 8.190 0.151 0.000 0.423 125 Q N 7.198 127.147 119.800 0.248 0.000 2.293 125 Q HA 0.868 5.437 4.340 0.102 -0.168 0.261 125 Q C -0.931 175.238 176.000 0.282 0.000 0.960 125 Q CA -1.130 54.778 55.803 0.176 0.000 0.882 125 Q CB 1.968 30.759 28.738 0.087 0.000 1.275 125 Q HN 1.040 9.351 8.270 0.254 0.112 0.445 126 Y N -0.491 119.860 120.300 0.086 0.000 2.656 126 Y HA 0.526 5.208 4.550 0.114 -0.064 0.334 126 Y C -3.038 172.914 175.900 0.086 0.000 1.179 126 Y CA -1.887 56.272 58.100 0.099 0.000 1.050 126 Y CB 2.909 41.429 38.460 0.100 0.000 1.308 126 Y HN 0.937 9.086 8.280 -0.218 0.000 0.456 127 D N -0.707 119.790 120.400 0.162 0.000 2.350 127 D HA 0.340 4.924 4.640 -0.095 0.000 0.238 127 D C -1.834 174.610 176.300 0.239 0.000 0.989 127 D CA -1.195 52.849 54.000 0.073 0.000 0.921 127 D CB 4.665 45.509 40.800 0.073 0.000 1.297 127 D HN -0.148 8.414 8.370 0.319 0.000 0.490 128 c N 0.092 118.791 118.600 0.164 0.000 2.281 128 c HA 0.651 5.569 4.570 0.242 -0.203 0.325 128 c C 0.114 174.281 174.090 0.127 0.000 1.282 128 c CA -1.228 55.215 56.329 0.190 0.000 1.640 128 c CB 0.046 42.665 42.510 0.181 0.000 2.288 128 c HN 0.363 8.646 8.230 0.087 0.000 0.507 129 V N 1.056 121.046 119.914 0.128 0.000 2.864 129 V HA 0.530 4.700 4.120 0.083 0.000 0.314 129 V C -2.757 173.402 176.094 0.107 0.000 1.073 129 V CA -3.917 58.443 62.300 0.100 0.000 0.956 129 V CB 1.632 33.508 31.823 0.089 0.000 1.023 129 V HN 0.530 8.808 8.190 0.147 0.000 0.435 130 P HA -0.073 4.561 4.420 0.113 -0.146 0.267 130 P C -1.245 176.134 177.300 0.132 0.000 1.200 130 P CA 0.285 63.445 63.100 0.100 0.000 0.772 130 P CB 0.359 32.096 31.700 0.062 0.000 0.855 131 Y N 3.879 124.194 120.300 0.025 0.000 2.632 131 Y HA -0.226 4.338 4.550 0.023 0.000 0.301 131 Y C -0.419 175.492 175.900 0.017 0.000 1.172 131 Y CA 1.710 59.823 58.100 0.021 0.000 1.328 131 Y CB 0.750 39.220 38.460 0.017 0.000 1.016 131 Y HN 0.048 8.478 8.280 0.251 0.000 0.529 132 K N -2.745 117.609 120.400 -0.076 0.000 2.850 132 K HA 0.053 4.225 4.320 -0.247 0.000 0.262 132 K C -1.585 174.980 176.600 -0.058 0.000 2.026 132 K CA -0.275 55.930 56.287 -0.138 0.000 1.108 132 K CB 1.313 33.760 32.500 -0.088 0.000 2.419 132 K HN -0.349 7.842 8.250 0.031 0.077 0.398 133 V N 0.518 120.420 119.914 -0.020 0.000 2.697 133 V HA 0.169 4.286 4.120 -0.005 0.000 0.300 133 V C -1.458 174.641 176.094 0.008 0.000 1.115 133 V CA 0.302 62.597 62.300 -0.007 0.000 0.912 133 V CB 0.822 32.636 31.823 -0.015 0.000 1.024 133 V HN -0.235 7.950 8.190 -0.008 0.000 0.431 134 E N 0.000 120.208 120.200 0.014 0.000 2.725 134 E HA 0.000 4.361 4.350 0.018 0.000 0.291 134 E CA 0.000 56.411 56.400 0.018 0.000 0.976 134 E CB 0.000 29.707 29.700 0.013 0.000 0.812 134 E HN 0.000 8.368 8.360 0.013 0.000 0.440