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 1krs_1_A DATA FIRST_RESID 40 DATA SEQUENCE FRRDHTSDQL HAEFDGKENE ELEALNIEVA VAGRMMTRRI MGKASFVTLQ DATA SEQUENCE DVGGRIQLYV ARDDLPEGVY NEQFKKWDLG DILGAKGKLF KTKTGELSIH DATA SEQUENCE CTELRLLTKA 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 40 F HA 0.000 3.735 4.527 -1.320 0.000 0.279 40 F C 0.000 175.707 175.800 -0.155 0.000 0.967 40 F CA 0.000 57.670 58.000 -0.550 0.000 1.383 40 F CB 0.000 38.700 39.000 -0.500 0.000 1.145 41 R N -0.490 120.021 120.500 0.020 0.000 2.936 41 R HA 0.286 4.687 4.340 0.102 0.000 0.218 41 R C -1.437 174.917 176.300 0.091 0.000 1.528 41 R CA -2.163 53.989 56.100 0.086 0.000 1.005 41 R CB 2.995 33.325 30.300 0.049 0.000 2.099 41 R HN -0.018 8.262 8.270 0.016 0.000 0.527 42 R N -0.589 119.930 120.500 0.032 0.000 2.296 42 R HA -0.117 4.290 4.340 -0.034 -0.087 0.323 42 R C -0.989 175.275 176.300 -0.061 0.000 1.067 42 R CA 0.256 56.344 56.100 -0.020 0.000 0.946 42 R CB -0.772 29.521 30.300 -0.012 0.000 0.991 42 R HN 0.267 8.556 8.270 0.031 0.000 0.448 43 D N 4.077 124.389 120.400 -0.147 0.000 2.746 43 D HA -0.321 4.166 4.640 -0.254 0.000 0.236 43 D C -0.295 175.923 176.300 -0.136 0.000 1.129 43 D CA 1.108 55.007 54.000 -0.168 0.000 0.691 43 D CB -0.392 40.361 40.800 -0.078 0.000 1.077 43 D HN 0.375 8.457 8.370 -0.193 0.173 0.432 44 H N -2.721 116.244 119.070 -0.175 0.000 1.551 44 H HA -0.439 4.070 4.556 -0.172 -0.056 0.099 44 H C -0.145 175.111 175.328 -0.121 0.000 1.013 44 H CA 1.976 57.909 56.048 -0.193 0.000 1.883 44 H CB -0.833 28.696 29.762 -0.388 0.000 2.247 44 H HN -0.086 8.006 8.280 -0.347 -0.020 0.965 45 T N -2.488 112.122 114.554 0.093 0.000 2.773 45 T HA 0.007 4.353 4.350 -0.007 0.000 0.278 45 T C -1.704 173.003 174.700 0.012 0.000 1.011 45 T CA -0.834 61.285 62.100 0.032 0.000 1.014 45 T CB 2.936 71.837 68.868 0.054 0.000 1.293 45 T HN -0.246 8.117 8.240 0.206 0.000 0.554 46 S N -1.913 113.781 115.700 -0.009 0.000 3.787 46 S HA -0.116 4.368 4.470 0.023 0.000 0.779 46 S C -1.289 173.227 174.600 -0.140 0.000 0.453 46 S CA 0.301 58.500 58.200 -0.003 0.000 1.412 46 S CB -0.022 63.218 63.200 0.067 0.000 0.793 46 S HN 0.115 8.418 8.310 -0.012 0.000 1.065 47 D N 2.618 122.935 120.400 -0.138 0.000 2.490 47 D HA -0.046 4.251 4.640 -0.572 0.000 0.244 47 D C 1.200 177.467 176.300 -0.055 0.000 0.979 47 D CA 2.037 55.892 54.000 -0.241 0.000 0.924 47 D CB 0.131 40.840 40.800 -0.152 0.000 1.075 47 D HN 0.274 8.606 8.370 -0.063 0.000 0.488 48 Q N 0.675 120.478 119.800 0.005 0.000 2.173 48 Q HA -0.262 4.104 4.340 0.043 0.000 0.208 48 Q C 1.966 178.035 176.000 0.115 0.000 0.989 48 Q CA 2.971 58.806 55.803 0.054 0.000 0.872 48 Q CB -0.770 27.996 28.738 0.047 0.000 0.909 48 Q HN 0.156 8.422 8.270 -0.006 0.000 0.420 49 L N -1.217 120.096 121.223 0.150 0.000 1.951 49 L HA -0.396 4.083 4.340 0.233 0.000 0.222 49 L C 1.583 178.635 176.870 0.303 0.000 1.078 49 L CA 3.034 58.021 54.840 0.244 0.000 0.778 49 L CB -1.549 40.665 42.059 0.259 0.000 0.893 49 L HN 0.049 8.401 8.230 0.112 -0.055 0.436 50 H N -2.001 117.100 119.070 0.051 0.000 2.394 50 H HA -0.416 4.187 4.556 0.078 0.000 0.297 50 H C 2.155 177.533 175.328 0.083 0.000 1.113 50 H CA 2.776 58.856 56.048 0.054 0.000 1.277 50 H CB -0.100 29.662 29.762 -0.001 0.000 1.370 50 H HN -0.630 7.879 8.280 0.507 0.075 0.506 51 A N -2.521 120.418 122.820 0.198 0.000 1.902 51 A HA -0.314 4.071 4.320 0.109 0.000 0.217 51 A C 0.992 178.645 177.584 0.114 0.000 1.181 51 A CA 2.727 54.837 52.037 0.121 0.000 0.623 51 A CB -0.521 18.530 19.000 0.085 0.000 0.818 51 A HN -0.443 7.713 8.150 0.193 0.110 0.443 52 E N -1.698 118.588 120.200 0.143 0.000 2.014 52 E HA -0.223 4.176 4.350 0.081 0.000 0.190 52 E C 1.803 178.478 176.600 0.125 0.000 0.980 52 E CA 2.004 58.478 56.400 0.124 0.000 0.807 52 E CB 0.119 29.904 29.700 0.142 0.000 0.770 52 E HN -0.532 7.821 8.360 0.168 0.108 0.451 53 F N -2.845 117.115 119.950 0.017 0.000 2.135 53 F HA -0.357 4.169 4.527 -0.002 0.000 0.300 53 F C 1.166 176.953 175.800 -0.022 0.000 1.074 53 F CA 3.256 61.249 58.000 -0.013 0.000 1.262 53 F CB 0.280 39.245 39.000 -0.058 0.000 1.013 53 F HN 0.059 8.497 8.300 0.413 0.110 0.489 54 D N -1.487 119.002 120.400 0.147 0.000 2.600 54 D HA -0.087 4.588 4.640 0.058 0.000 0.226 54 D C 0.058 176.374 176.300 0.026 0.000 1.119 54 D CA 0.737 54.778 54.000 0.069 0.000 1.051 54 D CB -1.399 39.443 40.800 0.071 0.000 1.106 54 D HN -0.729 7.719 8.370 0.195 0.039 0.491 55 G N 2.685 111.480 108.800 -0.008 0.000 2.559 55 G HA2 -0.177 3.773 3.960 -0.016 0.000 0.202 55 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.202 55 G C -0.957 173.920 174.900 -0.039 0.000 0.992 55 G CA -0.121 44.968 45.100 -0.017 0.000 0.764 55 G HN -0.147 8.089 8.290 -0.026 0.038 0.525 56 K N -0.188 120.167 120.400 -0.075 0.000 2.208 56 K HA 0.293 4.580 4.320 -0.054 0.000 0.240 56 K C -0.790 175.746 176.600 -0.106 0.000 1.088 56 K CA -1.586 54.652 56.287 -0.082 0.000 0.902 56 K CB 1.493 33.943 32.500 -0.082 0.000 1.355 56 K HN -0.738 7.449 8.250 -0.105 0.000 0.526 57 E N 0.496 120.641 120.200 -0.091 0.000 2.349 57 E HA 0.078 4.386 4.350 -0.069 0.000 0.265 57 E C 1.168 177.702 176.600 -0.110 0.000 1.064 57 E CA -0.706 55.645 56.400 -0.082 0.000 0.886 57 E CB 1.095 30.765 29.700 -0.050 0.000 1.036 57 E HN 0.039 8.489 8.360 -0.075 -0.134 0.413 58 N N 2.964 121.616 118.700 -0.081 0.000 2.011 58 N HA -0.474 4.208 4.740 -0.097 0.000 0.199 58 N C 2.001 177.483 175.510 -0.047 0.000 1.047 58 N CA 4.191 57.202 53.050 -0.065 0.000 0.863 58 N CB -0.239 38.238 38.487 -0.017 0.000 1.056 58 N HN 0.479 8.824 8.380 -0.058 0.000 0.427 59 E N -1.214 118.972 120.200 -0.024 0.000 2.172 59 E HA -0.462 3.892 4.350 0.006 0.000 0.213 59 E C 2.165 178.761 176.600 -0.007 0.000 1.051 59 E CA 3.661 60.057 56.400 -0.007 0.000 0.860 59 E CB -0.368 29.326 29.700 -0.009 0.000 0.755 59 E HN 0.447 8.793 8.360 -0.023 0.000 0.462 60 E N -1.021 119.162 120.200 -0.028 0.000 2.015 60 E HA -0.241 4.102 4.350 -0.012 0.000 0.191 60 E C 2.533 179.108 176.600 -0.041 0.000 0.991 60 E CA 2.527 58.907 56.400 -0.033 0.000 0.802 60 E CB -0.308 29.362 29.700 -0.051 0.000 0.759 60 E HN -0.168 8.142 8.360 -0.040 0.027 0.447 61 L N -1.124 120.028 121.223 -0.118 0.000 2.211 61 L HA -0.397 3.816 4.340 -0.212 0.000 0.216 61 L C 2.226 179.114 176.870 0.030 0.000 1.092 61 L CA 2.842 57.562 54.840 -0.200 0.000 0.767 61 L CB -0.953 40.807 42.059 -0.499 0.000 0.894 61 L HN 0.041 8.113 8.230 -0.142 0.073 0.437 62 E N -2.613 117.609 120.200 0.036 0.000 2.051 62 E HA -0.318 4.111 4.350 0.131 0.000 0.189 62 E C 2.384 179.031 176.600 0.079 0.000 0.979 62 E CA 2.089 58.538 56.400 0.082 0.000 0.803 62 E CB -0.213 29.520 29.700 0.056 0.000 0.761 62 E HN -0.144 8.154 8.360 -0.003 0.060 0.451 63 A N -0.121 122.730 122.820 0.052 0.000 1.892 63 A HA -0.211 4.136 4.320 0.044 0.000 0.218 63 A C 1.638 179.262 177.584 0.067 0.000 1.188 63 A CA 2.511 54.577 52.037 0.047 0.000 0.631 63 A CB 0.029 19.047 19.000 0.030 0.000 0.822 63 A HN -0.409 7.655 8.150 0.034 0.106 0.447 64 L N -6.700 114.572 121.223 0.082 0.000 2.307 64 L HA 0.077 4.473 4.340 0.093 0.000 0.211 64 L C 0.035 177.000 176.870 0.158 0.000 1.099 64 L CA 0.641 55.549 54.840 0.112 0.000 0.816 64 L CB -0.097 42.031 42.059 0.115 0.000 0.952 64 L HN -0.293 7.989 8.230 0.069 -0.010 0.455 65 N N 0.570 119.384 118.700 0.190 0.000 1.862 65 N HA -0.416 4.607 4.740 0.361 -0.066 0.319 65 N C -0.949 174.679 175.510 0.196 0.000 1.216 65 N CA 1.076 54.270 53.050 0.240 0.000 0.806 65 N CB 0.272 38.879 38.487 0.199 0.000 1.023 65 N HN -0.652 7.600 8.380 0.156 0.222 0.495 66 I N 0.359 121.042 120.570 0.188 0.000 2.530 66 I HA 0.176 4.467 4.170 0.201 0.000 0.297 66 I C -1.882 174.306 176.117 0.118 0.000 1.011 66 I CA -1.628 59.760 61.300 0.145 0.000 1.107 66 I CB 3.890 41.934 38.000 0.073 0.000 1.285 66 I HN 0.258 8.599 8.210 0.219 0.000 0.436 67 E N 7.859 128.168 120.200 0.183 0.000 2.884 67 E HA 0.160 4.602 4.350 0.100 -0.032 0.221 67 E C -1.186 175.366 176.600 -0.081 0.000 1.137 67 E CA -0.981 55.517 56.400 0.164 0.000 1.160 67 E CB -0.191 29.709 29.700 0.333 0.000 1.385 67 E HN 0.284 8.818 8.360 0.290 0.000 0.442 68 V N -2.645 117.043 119.914 -0.376 0.000 2.775 68 V HA 0.011 2.544 4.120 -2.645 0.000 0.299 68 V C -1.071 174.643 176.094 -0.634 0.000 1.062 68 V CA -1.776 59.896 62.300 -1.046 0.000 1.063 68 V CB 0.635 32.070 31.823 -0.647 0.000 0.994 68 V HN -0.881 7.148 8.190 -0.205 0.037 0.483 69 A N 2.144 124.365 122.820 -0.999 0.000 2.257 69 A HA 0.024 4.258 4.320 -0.157 -0.009 0.290 69 A C -0.743 176.761 177.584 -0.133 0.000 1.201 69 A CA -1.459 50.363 52.037 -0.360 0.000 0.863 69 A CB 1.695 20.535 19.000 -0.267 0.000 1.256 69 A HN 0.043 6.960 8.150 -2.055 0.000 0.506 70 V N -5.399 114.516 119.914 0.003 0.000 2.577 70 V HA 0.271 4.388 4.120 -0.005 0.000 0.294 70 V C -2.514 173.624 176.094 0.073 0.000 1.052 70 V CA -1.493 60.831 62.300 0.040 0.000 0.891 70 V CB 2.033 33.902 31.823 0.076 0.000 1.017 70 V HN -0.377 7.724 8.190 0.045 0.116 0.436 71 A N 4.465 127.306 122.820 0.036 0.000 2.389 71 A HA 0.215 4.560 4.320 0.037 -0.003 0.293 71 A C -1.089 176.502 177.584 0.012 0.000 1.186 71 A CA -1.495 50.562 52.037 0.033 0.000 0.828 71 A CB 2.462 21.486 19.000 0.040 0.000 1.369 71 A HN -0.285 7.872 8.150 0.012 0.000 0.446 72 G N -0.826 107.982 108.800 0.013 0.000 2.481 72 G HA2 -0.298 3.671 3.960 0.016 0.000 0.230 72 G HA3 -0.298 3.819 3.960 0.000 -0.157 0.230 72 G C -2.150 172.767 174.900 0.028 0.000 1.210 72 G CA -0.174 44.933 45.100 0.012 0.000 0.936 72 G HN -0.374 7.985 8.290 0.013 -0.062 0.583 73 R N -2.709 117.799 120.500 0.014 0.000 2.634 73 R HA 0.458 4.837 4.340 0.065 0.000 0.263 73 R C -1.883 174.402 176.300 -0.024 0.000 1.060 73 R CA -0.279 55.841 56.100 0.032 0.000 0.898 73 R CB 3.066 33.410 30.300 0.073 0.000 1.253 73 R HN -0.045 8.222 8.270 -0.005 0.000 0.461 74 M N 0.612 120.182 119.600 -0.049 0.000 3.079 74 M HA 0.320 4.764 4.480 -0.060 0.000 0.511 74 M C -1.715 174.534 176.300 -0.085 0.000 2.111 74 M CA -0.704 54.545 55.300 -0.086 0.000 0.709 74 M CB 4.261 36.775 32.600 -0.143 0.000 3.733 74 M HN 0.357 8.639 8.290 -0.014 0.000 0.466 75 M N -8.656 110.883 119.600 -0.101 0.000 5.126 75 M HA 0.252 4.685 4.480 -0.077 0.000 0.643 75 M C -1.372 174.895 176.300 -0.055 0.000 2.189 75 M CA 0.635 55.891 55.300 -0.073 0.000 0.508 75 M CB 1.871 34.442 32.600 -0.048 0.000 1.829 75 M HN 0.165 8.388 8.290 -0.111 0.000 0.714 76 T N 3.619 118.137 114.554 -0.060 0.000 2.891 76 T HA 0.293 4.635 4.350 -0.013 0.000 0.315 76 T C -0.740 173.962 174.700 0.004 0.000 1.054 76 T CA -0.432 61.655 62.100 -0.022 0.000 0.958 76 T CB -0.524 68.336 68.868 -0.014 0.000 1.008 76 T HN -0.369 7.819 8.240 -0.086 0.000 0.521 77 R N 4.032 124.539 120.500 0.012 0.000 2.700 77 R HA 0.766 5.337 4.340 0.052 -0.200 0.253 77 R C 0.128 176.461 176.300 0.055 0.000 1.091 77 R CA -2.181 53.938 56.100 0.031 0.000 1.104 77 R CB 2.302 32.600 30.300 -0.004 0.000 1.202 77 R HN -0.351 7.919 8.270 0.001 0.000 0.532 78 R N -0.969 119.573 120.500 0.071 0.000 2.647 78 R HA 0.239 4.631 4.340 0.086 0.000 0.295 78 R C -1.073 175.266 176.300 0.066 0.000 1.267 78 R CA -0.975 55.192 56.100 0.111 0.000 1.386 78 R CB 0.466 30.907 30.300 0.235 0.000 1.309 78 R HN 0.027 8.321 8.270 0.039 0.000 0.692 79 I N -3.900 116.685 120.570 0.025 0.000 3.058 79 I HA -0.121 4.041 4.170 -0.012 0.000 0.299 79 I C 0.713 176.854 176.117 0.040 0.000 1.238 79 I CA 1.045 62.358 61.300 0.021 0.000 1.423 79 I CB 0.289 38.316 38.000 0.046 0.000 1.330 79 I HN -0.247 7.978 8.210 0.025 0.000 0.589 80 M N 0.965 120.587 119.600 0.038 0.000 4.307 80 M HA 0.221 4.730 4.480 0.048 0.000 0.538 80 M C 0.016 176.338 176.300 0.037 0.000 1.979 80 M CA -0.525 54.802 55.300 0.044 0.000 0.596 80 M CB 0.123 32.757 32.600 0.057 0.000 1.471 80 M HN 0.620 8.937 8.290 0.045 0.000 0.585 81 G N 1.669 110.497 108.800 0.047 0.000 4.677 81 G HA2 -0.449 3.531 3.960 0.032 0.000 0.215 81 G HA3 -0.449 3.517 3.960 0.009 0.000 0.215 81 G C -0.773 174.144 174.900 0.029 0.000 1.506 81 G CA 0.296 45.414 45.100 0.030 0.000 1.016 81 G HN 0.359 8.683 8.290 0.058 0.000 0.653 82 K N 1.995 122.386 120.400 -0.016 0.000 2.092 82 K HA 0.304 4.400 4.320 -0.373 0.000 0.256 82 K C -0.888 175.738 176.600 0.044 0.000 1.041 82 K CA -2.250 53.927 56.287 -0.183 0.000 1.070 82 K CB 1.506 33.855 32.500 -0.253 0.000 1.707 82 K HN -0.514 7.678 8.250 -0.008 0.053 0.750 83 A N 0.648 123.473 122.820 0.007 0.000 2.062 83 A HA -0.344 4.372 4.320 0.393 -0.160 0.330 83 A C 0.028 177.561 177.584 -0.086 0.000 0.781 83 A CA 1.222 53.372 52.037 0.189 0.000 1.457 83 A CB -0.881 18.156 19.000 0.061 0.000 0.630 83 A HN 0.264 8.267 8.150 -0.245 0.000 0.241 84 S N 1.491 117.095 115.700 -0.159 0.000 2.751 84 S HA 0.262 4.174 4.470 -0.931 0.000 0.310 84 S C -1.346 172.747 174.600 -0.846 0.000 1.128 84 S CA -2.034 55.781 58.200 -0.641 0.000 0.931 84 S CB 3.613 66.647 63.200 -0.278 0.000 1.177 84 S HN 0.016 8.404 8.310 0.130 0.000 0.530 85 F N -0.437 119.607 119.950 0.157 0.000 2.507 85 F HA 0.176 4.930 4.527 0.249 -0.078 0.325 85 F C -1.012 174.861 175.800 0.122 0.000 1.116 85 F CA -1.341 56.758 58.000 0.166 0.000 0.930 85 F CB 2.516 41.576 39.000 0.100 0.000 1.146 85 F HN 0.076 8.205 8.300 -0.285 0.000 0.447 86 V N 0.863 120.950 119.914 0.289 0.000 3.155 86 V HA 0.760 5.130 4.120 0.104 -0.188 0.313 86 V C -0.715 175.438 176.094 0.099 0.000 1.162 86 V CA -2.646 59.748 62.300 0.156 0.000 1.048 86 V CB 4.976 36.917 31.823 0.198 0.000 1.092 86 V HN 0.192 8.501 8.190 0.378 0.108 0.447 87 T N 3.417 117.970 114.554 -0.001 0.000 3.071 87 T HA 0.451 4.935 4.350 -0.004 -0.136 0.311 87 T C -1.970 172.667 174.700 -0.105 0.000 1.042 87 T CA -0.193 61.892 62.100 -0.026 0.000 1.028 87 T CB 1.972 70.837 68.868 -0.005 0.000 1.068 87 T HN 0.058 8.202 8.240 -0.041 0.072 0.451 88 L N 3.849 125.003 121.223 -0.114 0.000 2.279 88 L HA 0.385 4.628 4.340 -0.161 0.000 0.262 88 L C -2.105 174.717 176.870 -0.081 0.000 1.019 88 L CA -0.929 53.824 54.840 -0.145 0.000 0.823 88 L CB 4.127 46.061 42.059 -0.208 0.000 1.358 88 L HN 0.270 8.455 8.230 -0.074 0.000 0.432 89 Q N -2.663 117.095 119.800 -0.070 0.000 2.351 89 Q HA 0.584 5.030 4.340 -0.037 -0.128 0.273 89 Q C -1.189 174.792 176.000 -0.031 0.000 1.077 89 Q CA -1.171 54.608 55.803 -0.041 0.000 0.843 89 Q CB 4.082 32.802 28.738 -0.030 0.000 1.367 89 Q HN -0.124 7.991 8.270 -0.081 0.106 0.449 90 D N -1.666 118.722 120.400 -0.021 0.000 2.781 90 D HA 0.194 4.828 4.640 -0.009 0.000 0.295 90 D C 1.521 177.816 176.300 -0.009 0.000 1.143 90 D CA -1.213 52.779 54.000 -0.013 0.000 1.076 90 D CB 0.986 41.777 40.800 -0.016 0.000 1.444 90 D HN 0.349 8.707 8.370 -0.021 0.000 0.567 91 V N -0.852 119.059 119.914 -0.005 0.000 2.258 91 V HA -0.382 3.738 4.120 -0.001 0.000 0.259 91 V C 0.753 176.844 176.094 -0.006 0.000 1.076 91 V CA 2.936 65.234 62.300 -0.004 0.000 1.084 91 V CB 0.081 31.902 31.823 -0.004 0.000 0.706 91 V HN 0.370 8.558 8.190 -0.004 0.000 0.461 92 G N -5.341 103.454 108.800 -0.008 0.000 4.552 92 G HA2 0.205 4.161 3.960 -0.008 0.000 0.281 92 G HA3 0.205 4.160 3.960 -0.008 0.000 0.281 92 G C -1.759 173.134 174.900 -0.011 0.000 1.037 92 G CA -0.094 45.001 45.100 -0.009 0.000 0.806 92 G HN -0.461 7.987 8.290 -0.010 -0.163 0.495 93 G N -1.580 107.212 108.800 -0.014 0.000 2.356 93 G HA2 -0.029 3.922 3.960 -0.015 0.000 0.294 93 G HA3 -0.029 3.922 3.960 -0.015 0.000 0.294 93 G C -3.283 171.606 174.900 -0.020 0.000 1.423 93 G CA 0.433 45.523 45.100 -0.016 0.000 0.806 93 G HN -0.681 7.690 8.290 -0.014 -0.089 0.527 94 R N -1.943 118.545 120.500 -0.021 0.000 2.892 94 R HA 0.884 5.311 4.340 -0.030 -0.106 0.265 94 R C -0.776 175.509 176.300 -0.024 0.000 1.025 94 R CA -1.735 54.350 56.100 -0.025 0.000 0.982 94 R CB 3.056 33.341 30.300 -0.026 0.000 1.185 94 R HN 0.133 8.392 8.270 -0.019 0.000 0.484 95 I N -1.589 118.966 120.570 -0.026 0.000 2.934 95 I HA 0.514 4.671 4.170 -0.022 0.000 0.306 95 I C -2.600 173.513 176.117 -0.006 0.000 1.110 95 I CA -2.980 58.309 61.300 -0.020 0.000 1.019 95 I CB 4.293 42.279 38.000 -0.024 0.000 1.227 95 I HN 0.226 8.417 8.210 -0.032 0.000 0.434 96 Q N 1.941 121.747 119.800 0.010 0.000 2.345 96 Q HA 0.608 5.075 4.340 0.047 -0.099 0.268 96 Q C -1.566 174.502 176.000 0.113 0.000 1.054 96 Q CA -1.476 54.356 55.803 0.048 0.000 0.835 96 Q CB 2.867 31.623 28.738 0.031 0.000 1.339 96 Q HN 0.154 8.422 8.270 -0.003 0.000 0.447 97 L N -5.130 116.208 121.223 0.191 0.000 2.194 97 L HA 0.923 5.711 4.340 0.365 -0.229 0.248 97 L C -1.860 175.301 176.870 0.485 0.000 1.071 97 L CA -2.366 52.672 54.840 0.331 0.000 0.901 97 L CB 3.856 46.095 42.059 0.301 0.000 1.497 97 L HN 0.809 9.029 8.230 0.169 0.111 0.442 98 Y N 0.164 120.689 120.300 0.374 0.000 2.402 98 Y HA 0.225 5.126 4.550 0.584 0.000 0.325 98 Y C -2.067 174.034 175.900 0.335 0.000 1.009 98 Y CA -2.645 55.700 58.100 0.409 0.000 1.278 98 Y CB 0.825 39.422 38.460 0.228 0.000 1.105 98 Y HN 0.130 8.655 8.280 0.552 0.086 0.476 99 V N 9.034 129.174 119.914 0.377 0.000 2.313 99 V HA -0.035 4.273 4.120 0.090 -0.134 0.252 99 V C -2.055 174.117 176.094 0.130 0.000 1.112 99 V CA -0.243 62.139 62.300 0.138 0.000 0.984 99 V CB -0.265 31.558 31.823 -0.001 0.000 1.157 99 V HN 0.214 8.567 8.190 0.413 0.085 0.493 100 A N 7.952 130.777 122.820 0.009 0.000 2.311 100 A HA 0.598 4.991 4.320 0.121 0.000 0.306 100 A C -1.467 176.112 177.584 -0.009 0.000 1.189 100 A CA -1.098 50.952 52.037 0.020 0.000 0.791 100 A CB 2.077 20.975 19.000 -0.169 0.000 1.172 100 A HN -0.073 8.029 8.150 -0.080 0.000 0.481 101 R N 3.774 124.284 120.500 0.017 0.000 3.130 101 R HA 0.203 4.512 4.340 -0.052 0.000 0.348 101 R C -0.151 176.124 176.300 -0.041 0.000 1.241 101 R CA -1.095 54.978 56.100 -0.045 0.000 1.141 101 R CB -0.405 29.827 30.300 -0.113 0.000 1.453 101 R HN 0.511 8.810 8.270 0.050 0.000 0.590 102 D N -0.515 119.884 120.400 -0.002 0.000 2.220 102 D HA -0.314 4.349 4.640 0.038 0.000 0.198 102 D C 0.008 176.306 176.300 -0.003 0.000 1.001 102 D CA 2.762 56.775 54.000 0.022 0.000 0.875 102 D CB -0.029 40.802 40.800 0.051 0.000 0.921 102 D HN 0.214 8.493 8.370 0.003 0.093 0.454 103 D N -1.785 118.602 120.400 -0.022 0.000 2.566 103 D HA -0.010 4.620 4.640 -0.017 0.000 0.253 103 D C -0.170 176.106 176.300 -0.040 0.000 0.992 103 D CA 0.815 54.800 54.000 -0.026 0.000 0.940 103 D CB 0.327 41.111 40.800 -0.025 0.000 1.095 103 D HN 0.194 8.504 8.370 -0.030 0.042 0.480 104 L N 1.666 122.857 121.223 -0.053 0.000 2.371 104 L HA 0.406 4.711 4.340 -0.058 0.000 0.262 104 L C -1.945 174.865 176.870 -0.100 0.000 1.054 104 L CA -2.168 52.633 54.840 -0.065 0.000 0.924 104 L CB 0.836 42.862 42.059 -0.056 0.000 1.295 104 L HN -0.396 7.802 8.230 -0.054 0.000 0.441 105 P HA 0.059 4.484 4.420 -0.216 -0.135 0.235 105 P C -0.748 176.375 177.300 -0.296 0.000 1.720 105 P CA -0.677 62.303 63.100 -0.200 0.000 1.003 105 P CB -1.455 30.152 31.700 -0.155 0.000 1.968 106 E N 1.476 121.503 120.200 -0.288 0.000 2.451 106 E HA -0.204 4.037 4.350 -0.181 0.000 0.256 106 E C 0.711 177.069 176.600 -0.403 0.000 1.294 106 E CA 0.362 56.604 56.400 -0.262 0.000 1.005 106 E CB 0.994 30.614 29.700 -0.133 0.000 0.990 106 E HN -0.031 8.148 8.360 -0.219 0.050 0.505 107 G N -3.372 105.363 108.800 -0.108 0.000 2.728 107 G HA2 0.174 4.280 3.960 0.244 0.000 0.203 107 G HA3 0.174 4.171 3.960 0.062 0.000 0.203 107 G C 0.755 175.773 174.900 0.197 0.000 1.073 107 G CA 0.673 45.830 45.100 0.095 0.000 0.778 107 G HN 0.206 8.455 8.290 -0.069 0.000 0.553 108 V N -0.056 119.920 119.914 0.102 0.000 2.764 108 V HA -0.354 3.830 4.120 0.106 0.000 0.261 108 V C 0.075 176.208 176.094 0.066 0.000 1.108 108 V CA 3.009 65.360 62.300 0.086 0.000 1.129 108 V CB -0.260 31.582 31.823 0.033 0.000 0.701 108 V HN -0.010 8.205 8.190 0.040 0.000 0.495 109 Y N -3.436 116.787 120.300 -0.128 0.000 2.926 109 Y HA -0.176 4.145 4.550 -0.381 0.000 0.506 109 Y C 1.144 176.887 175.900 -0.261 0.000 1.476 109 Y CA -0.422 57.534 58.100 -0.241 0.000 2.159 109 Y CB 0.620 38.995 38.460 -0.143 0.000 1.794 109 Y HN -0.737 7.600 8.280 0.270 0.105 0.668 110 N N 0.243 118.303 118.700 -1.068 0.000 2.396 110 N HA -0.393 4.264 4.740 -0.139 0.000 0.191 110 N C 1.468 176.879 175.510 -0.165 0.000 1.015 110 N CA 2.817 55.428 53.050 -0.731 0.000 0.893 110 N CB -0.449 37.207 38.487 -1.385 0.000 0.956 110 N HN 0.286 7.456 8.380 -2.017 0.000 0.445 111 E N -1.654 118.571 120.200 0.042 0.000 2.140 111 E HA -0.138 4.244 4.350 0.052 0.000 0.191 111 E C 1.476 178.107 176.600 0.051 0.000 0.973 111 E CA 1.939 58.398 56.400 0.099 0.000 0.829 111 E CB 0.325 30.134 29.700 0.182 0.000 0.781 111 E HN -0.535 7.909 8.360 0.245 0.063 0.466 112 Q N 0.602 120.494 119.800 0.153 0.000 2.002 112 Q HA -0.300 4.185 4.340 0.242 0.000 0.204 112 Q C 2.808 179.004 176.000 0.326 0.000 0.988 112 Q CA 3.380 59.398 55.803 0.359 0.000 0.843 112 Q CB -0.217 28.734 28.738 0.355 0.000 0.908 112 Q HN -0.143 8.127 8.270 0.154 0.093 0.420 113 F N -1.706 118.429 119.950 0.307 0.000 2.147 113 F HA -0.292 4.629 4.527 0.656 0.000 0.301 113 F C 1.994 177.683 175.800 -0.185 0.000 1.084 113 F CA 2.143 60.262 58.000 0.199 0.000 1.268 113 F CB -0.807 38.242 39.000 0.083 0.000 1.009 113 F HN 0.273 8.751 8.300 0.256 -0.025 0.486 114 K N -3.352 117.044 120.400 -0.005 0.000 2.147 114 K HA -0.302 3.974 4.320 -0.073 0.000 0.205 114 K C 1.098 177.494 176.600 -0.339 0.000 1.049 114 K CA 2.215 58.425 56.287 -0.128 0.000 0.936 114 K CB -0.251 32.201 32.500 -0.080 0.000 0.722 114 K HN -0.596 7.477 8.250 0.065 0.216 0.446 115 K N -3.494 116.502 120.400 -0.674 0.000 2.155 115 K HA -0.157 3.802 4.320 -0.601 0.000 0.203 115 K C 0.074 175.886 176.600 -1.313 0.000 1.052 115 K CA 0.951 56.606 56.287 -1.053 0.000 0.948 115 K CB 0.489 32.171 32.500 -1.363 0.000 0.728 115 K HN -0.119 7.590 8.250 -0.670 0.138 0.448 116 W N -2.292 119.063 121.300 0.090 0.000 2.253 116 W HA -0.170 4.526 4.660 0.061 0.000 0.322 116 W C -0.037 176.496 176.519 0.023 0.000 1.342 116 W CA -0.741 56.641 57.345 0.061 0.000 1.218 116 W CB 0.324 29.831 29.460 0.079 0.000 1.205 116 W HN -0.979 5.819 8.180 -2.104 0.119 0.551 117 D N 0.586 121.128 120.400 0.237 0.000 2.588 117 D HA -0.003 4.678 4.640 0.069 0.000 0.268 117 D C 0.301 176.676 176.300 0.126 0.000 1.176 117 D CA -1.755 52.322 54.000 0.127 0.000 1.080 117 D CB 1.312 42.163 40.800 0.085 0.000 1.186 117 D HN -0.188 8.426 8.370 0.407 0.000 0.619 118 L N -0.985 120.283 121.223 0.075 0.000 2.316 118 L HA -0.339 4.025 4.340 0.040 0.000 0.248 118 L C 2.141 179.045 176.870 0.057 0.000 1.076 118 L CA 2.038 56.910 54.840 0.054 0.000 0.857 118 L CB -0.814 41.270 42.059 0.041 0.000 0.939 118 L HN 0.314 8.580 8.230 0.060 0.000 0.419 119 G N -2.505 106.325 108.800 0.049 0.000 2.446 119 G HA2 -0.328 3.652 3.960 0.034 0.000 0.217 119 G HA3 -0.328 3.655 3.960 0.038 0.000 0.217 119 G C -0.021 174.911 174.900 0.052 0.000 1.168 119 G CA 0.359 45.484 45.100 0.042 0.000 0.771 119 G HN 0.185 8.503 8.290 0.046 0.000 0.551 120 D N 0.526 120.970 120.400 0.073 0.000 2.548 120 D HA -0.275 4.504 4.640 0.069 -0.098 0.231 120 D C -0.445 175.906 176.300 0.084 0.000 1.142 120 D CA 1.523 55.578 54.000 0.091 0.000 0.866 120 D CB 0.606 41.490 40.800 0.140 0.000 1.190 120 D HN -0.266 8.145 8.370 0.075 0.004 0.469 121 I N 1.622 122.218 120.570 0.042 0.000 3.108 121 I HA 0.080 4.395 4.170 0.046 -0.118 0.312 121 I C -1.809 174.274 176.117 -0.057 0.000 1.095 121 I CA -1.586 59.724 61.300 0.017 0.000 1.000 121 I CB 4.423 42.431 38.000 0.012 0.000 1.229 121 I HN -0.282 7.944 8.210 0.026 0.000 0.454 122 L N -0.670 120.525 121.223 -0.047 0.000 2.331 122 L HA 0.351 4.559 4.340 -0.221 0.000 0.268 122 L C -0.563 176.295 176.870 -0.020 0.000 1.015 122 L CA -1.990 52.790 54.840 -0.100 0.000 0.807 122 L CB 2.107 44.145 42.059 -0.034 0.000 1.293 122 L HN -0.262 8.069 8.230 -0.004 -0.103 0.451 123 G N -2.501 106.299 108.800 0.000 0.000 2.704 123 G HA2 0.249 4.278 3.960 0.114 0.000 0.279 123 G HA3 0.249 4.274 3.960 0.079 -0.018 0.279 123 G C -3.027 171.955 174.900 0.136 0.000 1.510 123 G CA 0.009 45.163 45.100 0.090 0.000 1.144 123 G HN -0.280 7.982 8.290 -0.047 0.000 0.564 124 A N 3.680 126.619 122.820 0.197 0.000 2.524 124 A HA 0.719 5.292 4.320 0.187 -0.141 0.289 124 A C -1.755 175.996 177.584 0.278 0.000 1.248 124 A CA -1.455 50.709 52.037 0.213 0.000 0.712 124 A CB 4.503 23.637 19.000 0.222 0.000 1.312 124 A HN -0.067 8.141 8.150 0.188 0.055 0.441 125 K N -0.617 119.928 120.400 0.242 0.000 2.551 125 K HA 0.340 4.786 4.320 0.076 -0.081 0.269 125 K C -2.207 174.464 176.600 0.119 0.000 0.949 125 K CA -0.994 55.431 56.287 0.230 0.000 0.849 125 K CB 3.999 36.843 32.500 0.574 0.000 1.411 125 K HN 0.765 9.125 8.250 0.183 0.000 0.432 126 G N 0.231 109.062 108.800 0.051 0.000 2.720 126 G HA2 0.283 4.325 3.960 0.010 0.000 0.295 126 G HA3 0.283 4.306 3.960 0.099 -0.004 0.295 126 G C -2.315 172.622 174.900 0.063 0.000 1.437 126 G CA -0.295 44.838 45.100 0.055 0.000 0.886 126 G HN -0.044 7.996 8.290 -0.040 0.226 0.509 127 K N 0.624 121.080 120.400 0.092 0.000 2.127 127 K HA 0.477 5.059 4.320 0.092 -0.207 0.240 127 K C -0.686 176.065 176.600 0.253 0.000 1.024 127 K CA -0.869 55.505 56.287 0.146 0.000 0.918 127 K CB 2.794 35.387 32.500 0.154 0.000 1.108 127 K HN -0.076 8.130 8.250 0.017 0.054 0.485 128 L N 0.195 121.512 121.223 0.158 0.000 2.292 128 L HA 0.819 5.451 4.340 0.128 -0.215 0.284 128 L C -1.296 175.808 176.870 0.390 0.000 1.065 128 L CA -0.313 54.570 54.840 0.071 0.000 0.806 128 L CB 1.328 43.126 42.059 -0.435 0.000 1.175 128 L HN -0.460 7.842 8.230 0.120 0.000 0.431 129 F N 2.161 122.194 119.950 0.138 0.000 2.686 129 F HA 0.394 5.127 4.527 0.343 0.000 0.311 129 F C -1.837 174.042 175.800 0.131 0.000 1.128 129 F CA -2.242 55.891 58.000 0.221 0.000 0.946 129 F CB 2.917 42.056 39.000 0.232 0.000 1.336 129 F HN 0.550 8.898 8.300 0.080 0.000 0.457 130 K N 2.734 123.160 120.400 0.042 0.000 2.166 130 K HA -0.252 3.908 4.320 -0.088 0.108 0.258 130 K C -0.829 175.622 176.600 -0.249 0.000 1.207 130 K CA 1.427 57.677 56.287 -0.061 0.000 1.227 130 K CB -0.976 31.581 32.500 0.096 0.000 0.872 130 K HN 0.555 9.012 8.250 0.346 0.000 0.426 131 T N 5.401 119.700 114.554 -0.426 0.000 2.904 131 T HA -0.080 4.055 4.350 -0.359 0.000 0.243 131 T C 0.545 175.131 174.700 -0.190 0.000 1.024 131 T CA 2.662 64.533 62.100 -0.382 0.000 1.158 131 T CB 0.357 68.956 68.868 -0.449 0.000 0.867 131 T HN 0.097 8.104 8.240 -0.390 0.000 0.429 132 K N -0.654 119.650 120.400 -0.161 0.000 2.485 132 K HA 0.058 4.323 4.320 -0.091 0.000 0.200 132 K C 0.548 177.103 176.600 -0.075 0.000 1.344 132 K CA 1.280 57.505 56.287 -0.103 0.000 0.948 132 K CB 0.439 32.880 32.500 -0.097 0.000 1.454 132 K HN -0.177 7.961 8.250 -0.188 0.000 0.502 133 T N -1.633 112.875 114.554 -0.076 0.000 3.000 133 T HA 0.010 4.336 4.350 -0.040 0.000 0.248 133 T C -0.114 174.566 174.700 -0.034 0.000 1.034 133 T CA 0.041 62.113 62.100 -0.047 0.000 1.060 133 T CB 0.715 69.558 68.868 -0.041 0.000 0.983 133 T HN -0.094 8.087 8.240 -0.098 0.000 0.482 134 G N -1.073 107.703 108.800 -0.040 0.000 2.370 134 G HA2 -0.166 3.794 3.960 0.001 0.000 0.174 134 G HA3 -0.166 3.794 3.960 0.000 0.000 0.174 134 G C -1.428 173.518 174.900 0.077 0.000 1.002 134 G CA 0.072 45.172 45.100 0.001 0.000 0.730 134 G HN -0.308 7.937 8.290 -0.076 0.000 0.497 135 E N -0.939 119.271 120.200 0.017 0.000 3.770 135 E HA 0.201 4.742 4.350 0.318 0.000 0.331 135 E C 0.925 177.424 176.600 -0.168 0.000 0.714 135 E CA -0.658 55.767 56.400 0.041 0.000 1.547 135 E CB 0.577 30.261 29.700 -0.026 0.000 2.420 135 E HN -0.557 7.771 8.360 -0.052 0.000 0.501 136 L N -2.496 118.581 121.223 -0.244 0.000 2.839 136 L HA -0.267 3.883 4.340 -0.317 0.000 0.234 136 L C -0.320 176.402 176.870 -0.248 0.000 1.217 136 L CA 1.323 56.004 54.840 -0.265 0.000 0.815 136 L CB -1.197 40.746 42.059 -0.194 0.000 0.958 136 L HN 0.078 8.181 8.230 -0.212 0.000 0.460 137 S N -2.837 112.648 115.700 -0.360 0.000 2.648 137 S HA 0.125 4.525 4.470 -0.116 0.000 0.305 137 S C -1.299 173.331 174.600 0.051 0.000 1.094 137 S CA -1.566 56.496 58.200 -0.229 0.000 0.983 137 S CB 2.249 65.228 63.200 -0.368 0.000 1.101 137 S HN -0.710 7.229 8.310 -0.486 0.080 0.514 138 I N 1.818 122.539 120.570 0.250 0.000 2.488 138 I HA 0.339 4.905 4.170 0.330 -0.198 0.299 138 I C -1.222 175.282 176.117 0.645 0.000 0.984 138 I CA -1.037 60.483 61.300 0.366 0.000 1.250 138 I CB 2.976 41.078 38.000 0.169 0.000 1.389 138 I HN 0.085 8.408 8.210 0.187 0.000 0.488 139 H N 7.612 126.884 119.070 0.337 0.000 2.439 139 H HA 0.337 5.039 4.556 0.060 -0.110 0.239 139 H C -0.826 174.460 175.328 -0.070 0.000 1.432 139 H CA -2.914 53.137 56.048 0.005 0.000 1.373 139 H CB 0.213 29.793 29.762 -0.303 0.000 1.463 139 H HN 0.542 8.959 8.280 0.423 0.117 0.530 140 C N 7.961 127.371 119.300 0.183 0.000 2.592 140 C HA -0.281 4.453 4.460 0.078 -0.228 0.408 140 C C 0.105 175.058 174.990 -0.061 0.000 1.436 140 C CA 0.530 59.596 59.018 0.081 0.000 1.595 140 C CB 1.259 29.106 27.740 0.179 0.000 2.487 140 C HN 0.380 8.696 8.230 0.308 0.099 0.610 141 T N 7.054 121.559 114.554 -0.083 0.000 3.048 141 T HA 0.205 4.476 4.350 -0.131 0.000 0.254 141 T C -0.962 173.702 174.700 -0.059 0.000 0.942 141 T CA 0.313 62.343 62.100 -0.117 0.000 0.931 141 T CB 1.771 70.530 68.868 -0.182 0.000 1.220 141 T HN 0.773 8.996 8.240 -0.028 0.000 0.503 142 E N 2.211 122.404 120.200 -0.012 0.000 2.224 142 E HA 0.376 4.711 4.350 -0.025 0.000 0.265 142 E C -2.922 173.686 176.600 0.012 0.000 0.878 142 E CA -1.133 55.269 56.400 0.002 0.000 0.759 142 E CB 2.614 32.336 29.700 0.037 0.000 1.164 142 E HN -0.462 7.912 8.360 0.023 0.000 0.414 143 L N 4.783 125.985 121.223 -0.034 0.000 2.316 143 L HA 0.217 4.563 4.340 0.011 0.000 0.280 143 L C -0.625 176.214 176.870 -0.053 0.000 1.006 143 L CA -0.327 54.483 54.840 -0.050 0.000 0.836 143 L CB 1.145 43.106 42.059 -0.164 0.000 1.221 143 L HN 0.465 8.668 8.230 -0.045 0.000 0.418 144 R N 4.225 124.706 120.500 -0.032 0.000 2.332 144 R HA 0.249 4.538 4.340 -0.086 0.000 0.306 144 R C -1.560 174.649 176.300 -0.152 0.000 1.117 144 R CA -1.372 54.686 56.100 -0.070 0.000 1.108 144 R CB 0.027 30.317 30.300 -0.017 0.000 1.126 144 R HN 0.495 8.781 8.270 0.025 0.000 0.548 145 L N 2.358 123.409 121.223 -0.287 0.000 2.466 145 L HA 0.038 4.078 4.340 -0.500 0.000 0.257 145 L C 1.011 177.715 176.870 -0.277 0.000 1.189 145 L CA -0.652 53.892 54.840 -0.494 0.000 0.813 145 L CB 0.542 42.013 42.059 -0.979 0.000 1.118 145 L HN 0.043 8.112 8.230 -0.268 0.000 0.471 146 L N 0.137 121.205 121.223 -0.258 0.000 2.598 146 L HA 0.287 4.576 4.340 -0.086 0.000 0.202 146 L C -0.539 176.298 176.870 -0.055 0.000 1.190 146 L CA -0.006 54.763 54.840 -0.118 0.000 0.869 146 L CB 0.162 42.164 42.059 -0.095 0.000 1.529 146 L HN 0.063 8.100 8.230 -0.323 0.000 0.520 147 T N -1.934 112.607 114.554 -0.021 0.000 2.905 147 T HA 0.306 4.669 4.350 0.022 0.000 0.283 147 T C -1.764 172.952 174.700 0.027 0.000 1.031 147 T CA -1.618 60.488 62.100 0.010 0.000 1.002 147 T CB 1.792 70.662 68.868 0.003 0.000 1.200 147 T HN -0.024 8.194 8.240 -0.037 0.000 0.560 148 K N 0.578 120.998 120.400 0.034 0.000 2.143 148 K HA 0.418 4.920 4.320 0.053 -0.150 0.272 148 K C -0.825 175.792 176.600 0.028 0.000 1.001 148 K CA -0.599 55.712 56.287 0.041 0.000 0.915 148 K CB 0.496 33.021 32.500 0.042 0.000 1.047 148 K HN 0.000 8.268 8.250 0.029 0.000 0.458 149 A N 0.000 122.838 122.820 0.030 0.000 2.254 149 A HA 0.000 4.331 4.320 0.018 0.000 0.244 149 A CA 0.000 52.050 52.037 0.022 0.000 0.836 149 A CB 0.000 19.014 19.000 0.023 0.000 0.831 149 A HN 0.000 8.173 8.150 0.038 0.000 0.486