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 2juo_1_A DATA FIRST_RESID 34 DATA SEQUENCE MAECVSQAID INEPIGNLKK LLEPRLQCSL DAHEICLQDI QLDPDRSLFD DATA SEQUENCE QGVKTDGTVQ LSVQVISYQG MEPKLNILEI VKTAETVEW 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 34 M HA 0.000 4.575 4.480 0.158 0.000 0.227 34 M C 0.000 176.323 176.300 0.039 0.000 1.140 34 M CA 0.000 55.350 55.300 0.083 0.000 0.988 34 M CB 0.000 32.644 32.600 0.074 0.000 1.302 35 A N 0.495 123.324 122.820 0.014 0.000 3.422 35 A HA 0.209 4.463 4.320 -0.110 0.000 0.271 35 A C -1.453 176.122 177.584 -0.014 0.000 1.104 35 A CA -0.552 51.472 52.037 -0.021 0.000 0.899 35 A CB 0.473 19.503 19.000 0.051 0.000 1.309 35 A HN -0.222 7.943 8.150 0.025 0.000 0.580 36 E N 1.353 121.537 120.200 -0.026 0.000 2.161 36 E HA -0.028 4.322 4.350 -0.001 0.000 0.263 36 E C -0.752 175.843 176.600 -0.008 0.000 1.185 36 E CA -0.165 56.230 56.400 -0.009 0.000 0.938 36 E CB -0.841 28.855 29.700 -0.006 0.000 1.023 36 E HN -0.216 8.115 8.360 -0.048 0.000 0.433 37 C N 2.608 121.908 119.300 -0.001 0.000 2.405 37 C HA 0.383 4.967 4.460 -0.005 -0.127 0.365 37 C C -0.762 174.228 174.990 0.000 0.000 1.233 37 C CA -1.526 57.492 59.018 -0.000 0.000 2.230 37 C CB 2.012 29.756 27.740 0.006 0.000 2.443 37 C HN -0.138 8.094 8.230 0.003 0.000 0.556 38 V N 3.325 123.238 119.914 -0.001 0.000 2.841 38 V HA 0.310 4.431 4.120 0.001 0.000 0.310 38 V C -2.321 173.774 176.094 0.002 0.000 1.090 38 V CA -1.071 61.228 62.300 -0.001 0.000 0.930 38 V CB 4.625 36.443 31.823 -0.008 0.000 1.014 38 V HN 0.851 8.931 8.190 -0.003 0.108 0.425 39 S N 6.736 122.439 115.700 0.004 0.000 2.422 39 S HA 0.572 5.243 4.470 0.010 -0.195 0.308 39 S C -0.959 173.644 174.600 0.005 0.000 1.097 39 S CA -1.473 56.732 58.200 0.008 0.000 1.099 39 S CB 1.026 64.232 63.200 0.010 0.000 0.976 39 S HN 0.044 8.356 8.310 0.004 0.000 0.471 40 Q N 3.789 123.593 119.800 0.006 0.000 2.482 40 Q HA 0.238 4.580 4.340 0.004 0.000 0.286 40 Q C -2.442 173.563 176.000 0.007 0.000 1.007 40 Q CA -0.533 55.272 55.803 0.004 0.000 0.801 40 Q CB 4.865 33.602 28.738 -0.002 0.000 1.455 40 Q HN 0.310 8.585 8.270 0.009 0.000 0.398 41 A N 2.527 125.351 122.820 0.007 0.000 2.354 41 A HA 1.039 5.483 4.320 0.013 -0.116 0.321 41 A C -1.715 175.874 177.584 0.008 0.000 1.125 41 A CA -1.802 50.241 52.037 0.010 0.000 0.799 41 A CB 2.718 21.724 19.000 0.009 0.000 1.293 41 A HN 0.366 8.518 8.150 0.004 0.000 0.452 42 I N -4.140 116.437 120.570 0.013 0.000 3.263 42 I HA 0.435 4.610 4.170 0.008 0.000 0.314 42 I C -2.552 173.577 176.117 0.019 0.000 1.269 42 I CA -1.938 59.370 61.300 0.013 0.000 0.942 42 I CB 3.842 41.849 38.000 0.013 0.000 1.305 42 I HN 0.042 8.262 8.210 0.015 0.000 0.474 43 D N 0.193 120.604 120.400 0.018 0.000 2.390 43 D HA 0.043 4.813 4.640 0.025 -0.115 0.249 43 D C 0.931 177.260 176.300 0.049 0.000 1.144 43 D CA 2.178 56.193 54.000 0.025 0.000 0.880 43 D CB 0.172 40.978 40.800 0.010 0.000 1.182 43 D HN 0.110 8.488 8.370 0.012 0.000 0.451 44 I N -2.443 118.178 120.570 0.085 0.000 3.645 44 I HA 0.196 4.432 4.170 0.110 0.000 0.300 44 I C -0.122 176.144 176.117 0.249 0.000 1.260 44 I CA 0.900 62.292 61.300 0.153 0.000 1.365 44 I CB 1.328 39.432 38.000 0.173 0.000 1.077 44 I HN 0.334 8.593 8.210 0.082 0.000 0.439 45 N N -0.674 118.095 118.700 0.115 0.000 2.424 45 N HA -0.119 4.607 4.740 -0.023 0.000 0.178 45 N C -0.423 175.070 175.510 -0.029 0.000 1.060 45 N CA 1.741 54.750 53.050 -0.068 0.000 0.901 45 N CB 0.712 39.007 38.487 -0.321 0.000 0.979 45 N HN -0.105 8.313 8.380 0.063 0.000 0.451 46 E N -1.132 119.071 120.200 0.006 0.000 2.259 46 E HA 0.330 4.675 4.350 -0.009 0.000 0.257 46 E C -2.027 174.587 176.600 0.024 0.000 0.998 46 E CA -3.006 53.395 56.400 0.003 0.000 0.866 46 E CB 0.871 30.567 29.700 -0.007 0.000 1.220 46 E HN -0.467 7.856 8.360 0.025 0.052 0.415 47 P HA -0.112 4.485 4.420 0.026 -0.161 0.264 47 P C 0.433 177.746 177.300 0.023 0.000 1.183 47 P CA 0.370 63.482 63.100 0.020 0.000 0.763 47 P CB 0.256 31.962 31.700 0.011 0.000 0.807 48 I N -0.301 120.286 120.570 0.028 0.000 3.251 48 I HA 0.138 4.324 4.170 0.026 0.000 0.277 48 I C 0.570 176.695 176.117 0.012 0.000 1.268 48 I CA 1.066 62.382 61.300 0.026 0.000 1.449 48 I CB -0.250 37.771 38.000 0.035 0.000 1.083 48 I HN 0.461 8.691 8.210 0.032 0.000 0.464 49 G N -0.799 108.006 108.800 0.009 0.000 2.848 49 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.208 49 G HA3 -0.096 3.866 3.960 0.003 0.000 0.208 49 G C 0.108 175.003 174.900 -0.008 0.000 1.152 49 G CA 0.705 45.805 45.100 -0.000 0.000 0.789 49 G HN -0.297 7.952 8.290 0.014 0.049 0.531 50 N N 0.697 119.394 118.700 -0.005 0.000 2.571 50 N HA -0.170 4.564 4.740 -0.010 0.000 0.189 50 N C 1.142 176.641 175.510 -0.019 0.000 1.154 50 N CA 0.847 53.892 53.050 -0.009 0.000 0.907 50 N CB -1.005 37.480 38.487 -0.004 0.000 0.977 50 N HN -0.641 7.654 8.380 0.001 0.086 0.449 51 L N 0.020 121.228 121.223 -0.025 0.000 2.265 51 L HA -0.314 4.007 4.340 -0.032 0.000 0.215 51 L C 1.753 178.583 176.870 -0.067 0.000 1.117 51 L CA 3.321 58.136 54.840 -0.041 0.000 0.782 51 L CB -0.553 41.480 42.059 -0.044 0.000 0.914 51 L HN -0.529 7.608 8.230 -0.019 0.081 0.441 52 K N -2.540 117.820 120.400 -0.067 0.000 2.217 52 K HA -0.297 3.942 4.320 -0.135 0.000 0.202 52 K C 1.248 177.818 176.600 -0.050 0.000 1.051 52 K CA 2.854 59.092 56.287 -0.082 0.000 0.952 52 K CB -0.215 32.250 32.500 -0.058 0.000 0.736 52 K HN -0.636 7.545 8.250 -0.049 0.039 0.453 53 K N -2.200 118.181 120.400 -0.032 0.000 2.168 53 K HA -0.140 4.170 4.320 -0.017 0.000 0.201 53 K C 1.771 178.359 176.600 -0.020 0.000 1.049 53 K CA 2.140 58.415 56.287 -0.020 0.000 0.974 53 K CB 0.137 32.629 32.500 -0.013 0.000 0.792 53 K HN -0.562 7.509 8.250 -0.031 0.161 0.463 54 L N -2.401 118.809 121.223 -0.022 0.000 2.270 54 L HA -0.123 4.209 4.340 -0.013 0.000 0.210 54 L C 0.852 177.709 176.870 -0.021 0.000 1.104 54 L CA 2.621 57.450 54.840 -0.017 0.000 0.804 54 L CB 0.436 42.487 42.059 -0.013 0.000 0.937 54 L HN 0.159 8.268 8.230 -0.024 0.106 0.450 55 L N -3.841 117.362 121.223 -0.034 0.000 2.592 55 L HA 0.021 4.346 4.340 -0.025 0.000 0.227 55 L C 1.824 178.674 176.870 -0.033 0.000 1.127 55 L CA 0.042 54.860 54.840 -0.037 0.000 0.884 55 L CB -1.239 40.786 42.059 -0.057 0.000 1.065 55 L HN -0.248 7.853 8.230 -0.042 0.104 0.457 56 E N 2.430 122.612 120.200 -0.029 0.000 2.049 56 E HA -0.197 4.144 4.350 -0.015 0.000 0.198 56 E C -0.211 176.385 176.600 -0.006 0.000 1.007 56 E CA 4.293 60.684 56.400 -0.016 0.000 0.809 56 E CB -2.015 27.679 29.700 -0.010 0.000 0.749 56 E HN 0.486 8.670 8.360 -0.032 0.157 0.450 57 P HA -0.092 4.328 4.420 0.000 0.000 0.218 57 P C 0.743 178.042 177.300 -0.002 0.000 1.149 57 P CA 2.097 65.196 63.100 -0.002 0.000 0.817 57 P CB -0.575 31.123 31.700 -0.003 0.000 0.785 58 R N -3.451 117.046 120.500 -0.005 0.000 2.075 58 R HA -0.033 4.306 4.340 -0.002 0.000 0.226 58 R C 1.840 178.139 176.300 -0.001 0.000 1.114 58 R CA 1.220 57.318 56.100 -0.004 0.000 0.972 58 R CB 0.018 30.314 30.300 -0.008 0.000 0.869 58 R HN -0.028 8.091 8.270 -0.009 0.145 0.437 59 L N -4.310 116.911 121.223 -0.002 0.000 2.446 59 L HA 0.033 4.377 4.340 0.006 0.000 0.219 59 L C 0.249 177.128 176.870 0.015 0.000 1.116 59 L CA 0.486 55.330 54.840 0.006 0.000 0.844 59 L CB 0.626 42.688 42.059 0.005 0.000 0.970 59 L HN 0.159 8.384 8.230 -0.008 0.000 0.457 60 Q N -6.175 113.633 119.800 0.012 0.000 2.480 60 Q HA -0.457 3.969 4.340 0.012 -0.079 0.265 60 Q C -1.283 174.733 176.000 0.027 0.000 1.072 60 Q CA 1.334 57.146 55.803 0.015 0.000 1.018 60 Q CB -2.554 26.192 28.738 0.012 0.000 1.433 60 Q HN -0.303 7.919 8.270 0.006 0.051 0.513 61 C N -0.970 118.354 119.300 0.040 0.000 2.456 61 C HA 0.133 4.630 4.460 0.062 0.000 0.325 61 C C -0.560 174.482 174.990 0.086 0.000 1.217 61 C CA -2.196 56.868 59.018 0.076 0.000 1.687 61 C CB 2.101 29.923 27.740 0.136 0.000 2.270 61 C HN -0.313 7.901 8.230 0.029 0.034 0.499 62 S N 3.477 119.236 115.700 0.098 0.000 2.429 62 S HA -0.113 4.397 4.470 0.066 0.000 0.292 62 S C -0.840 173.892 174.600 0.220 0.000 1.183 62 S CA -0.153 58.107 58.200 0.101 0.000 1.088 62 S CB 0.066 63.305 63.200 0.065 0.000 1.018 62 S HN 0.207 8.565 8.310 0.080 0.000 0.511 63 L N 6.851 128.152 121.223 0.130 0.000 2.433 63 L HA -0.052 4.385 4.340 0.162 0.000 0.284 63 L C -0.703 176.251 176.870 0.139 0.000 1.120 63 L CA -0.238 54.639 54.840 0.062 0.000 0.879 63 L CB -1.983 39.983 42.059 -0.155 0.000 1.232 63 L HN 0.390 8.654 8.230 0.057 0.000 0.454 64 D N 4.446 125.038 120.400 0.320 0.000 2.845 64 D HA 0.011 4.716 4.640 0.108 0.000 0.155 64 D C 0.293 176.700 176.300 0.179 0.000 1.490 64 D CA 1.114 55.216 54.000 0.170 0.000 1.548 64 D CB 1.737 42.592 40.800 0.092 0.000 1.523 64 D HN -0.411 8.369 8.370 0.682 0.000 0.233 65 A N 0.070 122.951 122.820 0.101 0.000 1.969 65 A HA -0.196 4.144 4.320 0.034 0.000 0.218 65 A C -0.180 177.459 177.584 0.092 0.000 1.169 65 A CA 2.182 54.235 52.037 0.028 0.000 0.635 65 A CB -0.058 18.895 19.000 -0.079 0.000 0.810 65 A HN 0.311 8.477 8.150 0.026 0.000 0.445 66 H N -3.307 115.756 119.070 -0.013 0.000 2.878 66 H HA 0.176 4.932 4.556 -0.019 -0.212 0.290 66 H C 0.405 175.726 175.328 -0.011 0.000 1.065 66 H CA -3.549 52.489 56.048 -0.017 0.000 1.477 66 H CB -1.571 28.175 29.762 -0.027 0.000 1.484 66 H HN -0.533 8.051 8.280 0.554 0.028 0.504 67 E N 4.212 124.478 120.200 0.109 0.000 2.349 67 E HA 0.215 4.590 4.350 0.042 0.000 0.262 67 E C -1.463 175.152 176.600 0.024 0.000 1.088 67 E CA -1.751 54.679 56.400 0.050 0.000 0.899 67 E CB 1.590 31.314 29.700 0.040 0.000 1.044 67 E HN 0.016 8.437 8.360 0.102 0.000 0.420 68 I N -0.814 119.760 120.570 0.008 0.000 2.581 68 I HA 0.283 4.569 4.170 -0.014 -0.124 0.288 68 I C 0.054 176.179 176.117 0.012 0.000 1.047 68 I CA -0.757 60.543 61.300 -0.001 0.000 1.374 68 I CB -0.649 37.349 38.000 -0.003 0.000 1.423 68 I HN 0.304 8.520 8.210 0.011 0.000 0.549 69 C N 2.376 121.683 119.300 0.012 0.000 3.332 69 C HA 0.621 5.273 4.460 0.023 -0.178 0.329 69 C C -2.017 172.987 174.990 0.023 0.000 1.434 69 C CA -1.450 57.580 59.018 0.019 0.000 1.314 69 C CB 5.009 32.759 27.740 0.016 0.000 1.664 69 C HN 1.011 9.182 8.230 0.006 0.062 0.457 70 L N -0.300 120.938 121.223 0.026 0.000 2.491 70 L HA 0.346 4.944 4.340 0.031 -0.239 0.267 70 L C -1.375 175.496 176.870 0.002 0.000 0.971 70 L CA -0.439 54.419 54.840 0.029 0.000 0.857 70 L CB 2.315 44.411 42.059 0.061 0.000 1.226 70 L HN 0.950 9.061 8.230 0.023 0.133 0.408 71 Q N 4.665 124.459 119.800 -0.009 0.000 2.457 71 Q HA -0.427 3.901 4.340 -0.020 0.000 0.283 71 Q C -1.016 174.979 176.000 -0.009 0.000 1.234 71 Q CA 1.613 57.398 55.803 -0.030 0.000 0.877 71 Q CB -1.108 27.575 28.738 -0.091 0.000 1.250 71 Q HN 0.804 8.959 8.270 0.001 0.115 0.481 72 D N -7.392 113.016 120.400 0.012 0.000 2.384 72 D HA -0.373 4.289 4.640 0.036 0.000 0.170 72 D C -0.913 175.400 176.300 0.021 0.000 1.010 72 D CA 1.383 55.401 54.000 0.030 0.000 1.035 72 D CB -0.234 40.595 40.800 0.049 0.000 1.093 72 D HN -0.072 8.274 8.370 0.012 0.031 0.476 73 I N 2.366 122.942 120.570 0.009 0.000 2.505 73 I HA -0.153 4.025 4.170 0.013 0.000 0.287 73 I C -0.390 175.739 176.117 0.020 0.000 1.104 73 I CA 0.544 61.851 61.300 0.012 0.000 1.387 73 I CB -0.232 37.773 38.000 0.008 0.000 1.404 73 I HN -0.243 7.780 8.210 -0.000 0.187 0.528 74 Q N 6.875 126.688 119.800 0.022 0.000 2.364 74 Q HA -0.059 4.397 4.340 0.023 -0.102 0.267 74 Q C -0.945 175.071 176.000 0.026 0.000 0.999 74 Q CA -0.114 55.704 55.803 0.024 0.000 0.886 74 Q CB 0.263 29.015 28.738 0.023 0.000 1.243 74 Q HN 0.315 8.597 8.270 0.021 0.000 0.415 75 L N 2.722 123.961 121.223 0.027 0.000 2.260 75 L HA 0.319 4.679 4.340 0.034 0.000 0.265 75 L C -1.371 175.515 176.870 0.027 0.000 1.015 75 L CA -1.621 53.237 54.840 0.031 0.000 0.826 75 L CB 2.339 44.419 42.059 0.035 0.000 1.373 75 L HN 0.377 8.622 8.230 0.024 0.000 0.450 76 D N -0.689 119.728 120.400 0.029 0.000 2.441 76 D HA 0.408 5.062 4.640 0.023 0.000 0.231 76 D C -0.603 175.711 176.300 0.024 0.000 1.073 76 D CA -1.679 52.337 54.000 0.025 0.000 0.850 76 D CB 2.077 42.893 40.800 0.027 0.000 1.062 76 D HN 0.153 8.543 8.370 0.034 0.000 0.524 77 P HA -0.185 4.362 4.420 0.014 -0.118 0.218 77 P C -0.051 177.258 177.300 0.016 0.000 1.146 77 P CA 2.022 65.130 63.100 0.015 0.000 0.813 77 P CB 0.136 31.843 31.700 0.010 0.000 0.778 78 D N -3.036 117.374 120.400 0.017 0.000 2.355 78 D HA -0.054 4.593 4.640 0.013 0.000 0.218 78 D C -0.048 176.265 176.300 0.020 0.000 1.004 78 D CA 1.027 55.037 54.000 0.016 0.000 0.880 78 D CB 0.088 40.897 40.800 0.015 0.000 0.911 78 D HN 0.426 8.757 8.370 0.018 0.049 0.528 79 R N -2.576 117.941 120.500 0.027 0.000 2.892 79 R HA 0.268 4.628 4.340 0.035 0.000 0.265 79 R C -1.068 175.260 176.300 0.047 0.000 1.025 79 R CA -1.393 54.729 56.100 0.037 0.000 0.982 79 R CB 4.133 34.457 30.300 0.040 0.000 1.185 79 R HN -0.116 7.961 8.270 0.027 0.208 0.484 80 S N -0.596 115.144 115.700 0.067 0.000 2.719 80 S HA 0.524 5.137 4.470 0.068 -0.102 0.285 80 S C 0.734 175.395 174.600 0.103 0.000 1.137 80 S CA -1.619 56.634 58.200 0.088 0.000 1.012 80 S CB 2.449 65.717 63.200 0.114 0.000 1.134 80 S HN 0.610 9.442 8.310 0.072 -0.479 0.544 81 L N -0.189 121.102 121.223 0.112 0.000 2.083 81 L HA -0.211 4.351 4.340 0.051 -0.191 0.209 81 L C 1.620 178.511 176.870 0.036 0.000 1.083 81 L CA 3.051 57.930 54.840 0.065 0.000 0.752 81 L CB -0.043 42.035 42.059 0.030 0.000 0.899 81 L HN 0.632 8.931 8.230 0.115 0.000 0.433 82 F N -4.876 115.064 119.950 -0.016 0.000 2.408 82 F HA -0.271 4.369 4.527 -0.029 -0.131 0.300 82 F C 0.726 176.523 175.800 -0.005 0.000 1.090 82 F CA 2.758 60.748 58.000 -0.018 0.000 1.427 82 F CB -0.012 38.976 39.000 -0.020 0.000 1.070 82 F HN -0.133 8.409 8.300 0.407 0.003 0.549 83 D N -4.167 116.325 120.400 0.154 0.000 2.392 83 D HA -0.007 4.689 4.640 0.093 0.000 0.206 83 D C 0.217 176.554 176.300 0.061 0.000 1.046 83 D CA 1.014 55.070 54.000 0.094 0.000 0.865 83 D CB 1.253 42.101 40.800 0.080 0.000 0.969 83 D HN -0.656 7.611 8.370 0.163 0.201 0.509 84 Q N -1.392 118.441 119.800 0.055 0.000 2.786 84 Q HA 0.183 4.557 4.340 0.056 0.000 0.240 84 Q C -0.663 175.374 176.000 0.061 0.000 0.928 84 Q CA -0.450 55.387 55.803 0.056 0.000 0.721 84 Q CB 1.271 30.046 28.738 0.061 0.000 1.318 84 Q HN -0.457 7.641 8.270 0.059 0.208 0.474 85 G N 2.541 111.381 108.800 0.067 0.000 3.662 85 G HA2 -0.305 3.804 3.960 0.249 0.000 0.251 85 G HA3 -0.305 3.779 3.960 0.206 0.000 0.251 85 G C -1.820 173.046 174.900 -0.056 0.000 1.815 85 G CA -0.038 45.147 45.100 0.140 0.000 1.373 85 G HN 0.234 8.555 8.290 0.052 0.000 0.571 86 V N 1.810 121.590 119.914 -0.223 0.000 2.472 86 V HA 0.284 4.080 4.120 -0.540 0.000 0.290 86 V C -1.059 174.673 176.094 -0.604 0.000 1.037 86 V CA -2.125 59.886 62.300 -0.481 0.000 0.908 86 V CB 1.293 32.757 31.823 -0.598 0.000 0.985 86 V HN -0.405 7.699 8.190 -0.142 0.000 0.454 87 K N 5.253 125.246 120.400 -0.678 0.000 2.602 87 K HA 0.333 3.372 4.320 -2.135 0.000 0.201 87 K C -1.049 175.118 176.600 -0.721 0.000 1.070 87 K CA -1.217 54.404 56.287 -1.110 0.000 1.026 87 K CB -1.472 30.625 32.500 -0.672 0.000 1.534 87 K HN 0.354 8.290 8.250 -0.523 0.000 0.560 88 T N 0.251 114.455 114.554 -0.582 0.000 2.947 88 T HA 0.039 4.285 4.350 -0.172 0.000 0.180 88 T C -1.249 173.496 174.700 0.074 0.000 0.750 88 T CA -0.339 61.640 62.100 -0.202 0.000 1.687 88 T CB 1.010 69.758 68.868 -0.199 0.000 2.488 88 T HN -0.193 7.623 8.240 -0.707 0.000 0.417 89 D N -1.113 119.356 120.400 0.116 0.000 2.812 89 D HA -0.011 4.815 4.640 0.311 0.000 0.210 89 D C -0.986 175.379 176.300 0.109 0.000 1.260 89 D CA 0.090 54.195 54.000 0.176 0.000 0.817 89 D CB 2.344 43.197 40.800 0.088 0.000 1.694 89 D HN -0.225 8.162 8.370 0.028 0.000 0.530 90 G N 4.785 113.647 108.800 0.103 0.000 2.543 90 G HA2 -0.363 3.611 3.960 0.024 0.000 0.286 90 G HA3 -0.363 3.615 3.960 0.030 0.000 0.286 90 G C -1.520 173.409 174.900 0.048 0.000 1.153 90 G CA -0.028 45.100 45.100 0.047 0.000 0.968 90 G HN 0.157 8.522 8.290 0.125 0.000 0.544 91 T N 4.808 119.378 114.554 0.027 0.000 2.779 91 T HA 0.850 5.434 4.350 0.027 -0.217 0.280 91 T C -0.310 174.398 174.700 0.014 0.000 0.987 91 T CA -0.468 61.644 62.100 0.021 0.000 0.966 91 T CB 1.315 70.190 68.868 0.012 0.000 0.933 91 T HN -0.034 8.219 8.240 0.020 0.000 0.442 92 V N 1.244 121.166 119.914 0.013 0.000 2.966 92 V HA 0.648 5.000 4.120 -0.002 -0.233 0.317 92 V C -1.998 174.104 176.094 0.014 0.000 1.070 92 V CA -3.613 58.690 62.300 0.005 0.000 1.008 92 V CB 2.463 34.281 31.823 -0.008 0.000 1.070 92 V HN 0.015 8.218 8.190 0.021 0.000 0.457 93 Q N 1.189 121.000 119.800 0.017 0.000 2.331 93 Q HA 0.182 4.532 4.340 0.018 0.000 0.257 93 Q C -1.305 174.715 176.000 0.033 0.000 0.957 93 Q CA -1.646 54.170 55.803 0.021 0.000 0.923 93 Q CB 1.531 30.281 28.738 0.019 0.000 1.212 93 Q HN 0.281 8.444 8.270 0.014 0.115 0.443 94 L N 8.014 129.255 121.223 0.030 0.000 2.265 94 L HA 0.624 5.271 4.340 0.055 -0.274 0.289 94 L C -0.257 176.631 176.870 0.030 0.000 1.033 94 L CA -2.340 52.523 54.840 0.038 0.000 0.814 94 L CB -0.535 41.543 42.059 0.032 0.000 1.203 94 L HN 0.951 9.082 8.230 0.022 0.113 0.423 95 S N 6.467 122.189 115.700 0.037 0.000 4.087 95 S HA 0.075 4.694 4.470 0.019 -0.138 0.213 95 S C -1.179 173.434 174.600 0.021 0.000 1.415 95 S CA 0.311 58.526 58.200 0.026 0.000 0.893 95 S CB -0.632 62.585 63.200 0.029 0.000 1.529 95 S HN 0.199 8.540 8.310 0.051 0.000 0.457 96 V N 5.421 125.342 119.914 0.012 0.000 2.509 96 V HA 0.512 4.808 4.120 0.008 -0.171 0.284 96 V C -1.566 174.523 176.094 -0.008 0.000 1.047 96 V CA -2.074 60.227 62.300 0.003 0.000 0.952 96 V CB 1.986 33.807 31.823 -0.004 0.000 0.988 96 V HN -0.384 7.759 8.190 0.011 0.053 0.469 97 Q N 7.326 127.119 119.800 -0.013 0.000 2.301 97 Q HA 0.531 5.024 4.340 -0.017 -0.163 0.267 97 Q C -1.467 174.513 176.000 -0.033 0.000 1.035 97 Q CA -1.999 53.791 55.803 -0.022 0.000 0.856 97 Q CB 3.933 32.657 28.738 -0.025 0.000 1.337 97 Q HN 0.955 9.091 8.270 -0.011 0.127 0.450 98 V N 2.859 122.756 119.914 -0.028 0.000 2.368 98 V HA 0.313 4.587 4.120 0.010 -0.148 0.266 98 V C -1.995 174.047 176.094 -0.086 0.000 1.045 98 V CA -0.744 61.552 62.300 -0.006 0.000 0.899 98 V CB 0.806 32.668 31.823 0.066 0.000 1.006 98 V HN 0.916 8.973 8.190 -0.023 0.119 0.470 99 I N 10.329 130.818 120.570 -0.134 0.000 2.328 99 I HA 0.242 4.132 4.170 -0.467 0.000 0.287 99 I C -1.349 174.609 176.117 -0.265 0.000 1.012 99 I CA -0.825 60.272 61.300 -0.339 0.000 1.195 99 I CB 0.762 38.520 38.000 -0.404 0.000 1.350 99 I HN 1.187 9.237 8.210 -0.068 0.119 0.464 100 S N 8.131 123.671 115.700 -0.267 0.000 2.542 100 S HA 0.269 4.667 4.470 -0.121 0.000 0.245 100 S C -0.956 173.589 174.600 -0.092 0.000 1.325 100 S CA -1.665 56.445 58.200 -0.149 0.000 1.176 100 S CB 0.546 63.692 63.200 -0.089 0.000 1.045 100 S HN 0.347 8.498 8.310 -0.265 0.000 0.481 101 Y N 5.444 125.744 120.300 0.001 0.000 2.613 101 Y HA -0.104 4.446 4.550 0.000 0.000 0.354 101 Y C 0.567 176.465 175.900 -0.003 0.000 1.063 101 Y CA 0.494 58.594 58.100 -0.000 0.000 1.384 101 Y CB -1.222 37.237 38.460 -0.000 0.000 1.199 101 Y HN 0.308 8.574 8.280 -0.022 0.000 0.517 102 Q N 4.521 124.415 119.800 0.156 0.000 2.481 102 Q HA -0.338 4.041 4.340 0.064 0.000 0.272 102 Q C -0.257 175.776 176.000 0.055 0.000 1.157 102 Q CA 0.947 56.800 55.803 0.083 0.000 0.935 102 Q CB -2.701 26.077 28.738 0.067 0.000 1.338 102 Q HN 0.825 9.188 8.270 0.156 0.000 0.494 103 G N -5.169 103.658 108.800 0.044 0.000 2.144 103 G HA2 -0.428 3.536 3.960 0.006 0.000 0.218 103 G HA3 -0.428 3.544 3.960 0.019 0.000 0.218 103 G C -0.479 174.438 174.900 0.028 0.000 0.988 103 G CA -0.476 44.638 45.100 0.022 0.000 0.659 103 G HN -0.059 8.237 8.290 0.046 0.022 0.522 104 M N 0.179 119.811 119.600 0.054 0.000 2.103 104 M HA 0.012 4.522 4.480 0.049 0.000 0.291 104 M C -0.002 176.312 176.300 0.024 0.000 1.216 104 M CA -0.536 54.799 55.300 0.059 0.000 1.132 104 M CB 0.639 33.314 32.600 0.125 0.000 1.396 104 M HN -0.547 7.604 8.290 0.079 0.186 0.479 105 E N -0.313 119.903 120.200 0.025 0.000 2.220 105 E HA 0.062 4.412 4.350 -0.001 0.000 0.272 105 E C -1.554 175.045 176.600 -0.001 0.000 1.099 105 E CA -1.922 54.484 56.400 0.010 0.000 0.907 105 E CB -1.023 28.688 29.700 0.019 0.000 1.022 105 E HN 0.080 8.464 8.360 0.040 0.000 0.428 106 P HA -0.143 4.568 4.420 -0.045 -0.318 0.253 106 P C -1.042 176.287 177.300 0.047 0.000 1.159 106 P CA 0.314 63.403 63.100 -0.017 0.000 0.779 106 P CB 0.205 31.855 31.700 -0.083 0.000 0.745 107 K N 4.708 125.123 120.400 0.025 0.000 2.316 107 K HA 0.685 5.226 4.320 0.055 -0.187 0.251 107 K C -1.463 175.149 176.600 0.020 0.000 0.934 107 K CA -1.428 54.877 56.287 0.030 0.000 0.802 107 K CB 4.623 37.126 32.500 0.004 0.000 1.171 107 K HN 0.785 8.909 8.250 -0.028 0.109 0.426 108 L N 3.774 125.001 121.223 0.007 0.000 2.272 108 L HA 0.921 5.575 4.340 -0.026 -0.329 0.284 108 L C -1.124 175.737 176.870 -0.016 0.000 1.045 108 L CA -2.803 52.021 54.840 -0.026 0.000 0.842 108 L CB -1.460 40.553 42.059 -0.077 0.000 1.224 108 L HN 1.103 9.220 8.230 0.013 0.121 0.430 109 N N 3.023 121.715 118.700 -0.014 0.000 2.421 109 N HA 0.350 5.217 4.740 0.007 -0.123 0.285 109 N C -0.185 175.329 175.510 0.006 0.000 1.027 109 N CA -2.510 50.540 53.050 0.000 0.000 0.918 109 N CB 1.386 39.875 38.487 0.003 0.000 1.152 109 N HN 0.367 8.732 8.380 -0.024 0.000 0.485 110 I N 1.868 122.450 120.570 0.020 0.000 2.436 110 I HA -0.190 4.116 4.170 0.028 -0.119 0.289 110 I C -0.904 175.233 176.117 0.033 0.000 1.083 110 I CA 1.147 62.468 61.300 0.035 0.000 1.372 110 I CB -0.645 37.392 38.000 0.061 0.000 1.408 110 I HN 0.998 9.104 8.210 0.024 0.118 0.516 111 L N 4.395 125.635 121.223 0.027 0.000 2.585 111 L HA 0.009 4.342 4.340 -0.011 0.000 0.226 111 L C -1.049 175.838 176.870 0.028 0.000 1.113 111 L CA -0.028 54.818 54.840 0.010 0.000 0.876 111 L CB -0.347 41.716 42.059 0.007 0.000 1.072 111 L HN 0.594 8.716 8.230 0.028 0.125 0.468 112 E N -1.594 118.652 120.200 0.077 0.000 2.343 112 E HA 0.031 4.470 4.350 0.149 0.000 0.288 112 E C -2.506 174.192 176.600 0.163 0.000 0.907 112 E CA -0.780 55.692 56.400 0.121 0.000 0.792 112 E CB 2.265 32.011 29.700 0.077 0.000 1.275 112 E HN -0.510 7.835 8.360 0.077 0.061 0.402 113 I N 5.151 125.885 120.570 0.274 0.000 2.382 113 I HA 0.299 4.672 4.170 0.108 -0.138 0.286 113 I C -0.829 175.338 176.117 0.082 0.000 1.002 113 I CA -1.295 60.108 61.300 0.171 0.000 1.135 113 I CB 1.357 39.456 38.000 0.165 0.000 1.288 113 I HN 0.345 8.811 8.210 0.427 0.000 0.448 114 V N 2.362 122.297 119.914 0.035 0.000 2.409 114 V HA 0.532 4.714 4.120 -0.014 -0.071 0.290 114 V C -1.140 174.944 176.094 -0.016 0.000 1.017 114 V CA -2.402 59.901 62.300 0.006 0.000 0.841 114 V CB 2.523 34.362 31.823 0.027 0.000 1.003 114 V HN -0.078 8.135 8.190 0.039 0.000 0.426 115 K N 7.275 127.647 120.400 -0.047 0.000 2.430 115 K HA -0.249 4.165 4.320 -0.028 -0.111 0.280 115 K C 0.533 177.124 176.600 -0.016 0.000 1.063 115 K CA 0.882 57.147 56.287 -0.037 0.000 1.071 115 K CB -1.176 31.291 32.500 -0.055 0.000 0.899 115 K HN 0.491 8.769 8.250 -0.076 -0.074 0.473 116 T N 5.985 120.536 114.554 -0.005 0.000 13.467 116 T HA -0.478 3.874 4.350 0.002 0.000 0.419 116 T C -0.791 173.910 174.700 0.002 0.000 1.441 116 T CA 3.761 65.860 62.100 -0.000 0.000 2.354 116 T CB -0.935 67.932 68.868 -0.001 0.000 2.797 116 T HN 1.069 9.193 8.240 -0.003 0.115 0.557 117 A N 0.044 122.864 122.820 0.001 0.000 1.806 117 A HA 0.078 4.403 4.320 0.008 0.000 0.193 117 A C -1.001 176.586 177.584 0.004 0.000 1.883 117 A CA 0.655 52.695 52.037 0.004 0.000 1.434 117 A CB 1.721 20.724 19.000 0.005 0.000 1.505 117 A HN -0.072 8.055 8.150 -0.003 0.021 0.364 118 E N 1.121 121.320 120.200 -0.001 0.000 1.775 118 E HA -0.085 4.266 4.350 0.002 0.000 0.266 118 E C -0.633 175.962 176.600 -0.008 0.000 1.191 118 E CA -1.468 54.931 56.400 -0.002 0.000 1.048 118 E CB -2.157 27.541 29.700 -0.005 0.000 1.081 118 E HN -0.128 8.230 8.360 -0.003 0.000 0.434 119 T N 2.665 117.219 114.554 0.002 0.000 2.588 119 T HA -0.369 3.983 4.350 0.003 0.000 0.236 119 T C -0.601 174.086 174.700 -0.022 0.000 1.027 119 T CA 1.503 63.606 62.100 0.004 0.000 1.167 119 T CB 0.573 69.461 68.868 0.032 0.000 1.014 119 T HN -0.357 7.862 8.240 0.009 0.026 0.476 120 V N 6.758 126.632 119.914 -0.067 0.000 2.775 120 V HA -0.004 4.050 4.120 -0.110 0.000 0.299 120 V C -1.280 174.725 176.094 -0.147 0.000 1.062 120 V CA 0.065 62.279 62.300 -0.143 0.000 1.063 120 V CB 1.116 32.792 31.823 -0.244 0.000 0.994 120 V HN -0.140 8.093 8.190 -0.066 -0.084 0.483 121 E N 5.543 125.659 120.200 -0.138 0.000 2.312 121 E HA 0.215 4.679 4.350 0.190 0.000 0.267 121 E C -0.957 175.618 176.600 -0.042 0.000 0.894 121 E CA -1.163 55.251 56.400 0.024 0.000 0.773 121 E CB 2.743 32.498 29.700 0.092 0.000 1.241 121 E HN -0.156 8.113 8.360 -0.151 0.000 0.432 122 W N 0.000 121.283 121.300 -0.028 0.000 2.388 122 W HA 0.000 4.635 4.660 -0.042 0.000 0.303 122 W CA 0.000 57.326 57.345 -0.032 0.000 1.226 122 W CB 0.000 29.443 29.460 -0.028 0.000 1.126 122 W HN 0.000 8.651 8.180 0.785 0.000 0.535