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 1sjq_1_A DATA FIRST_RESID 12 DATA SEQUENCE SGVPSRVIHI RKLPIDVTEG EVISLGLPFG KVTNLLMLKG KNQAFIEMNT DATA SEQUENCE EEAANTMVNY YTSVTPVLRG QPIYIQFSNH KELKTDSS 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 12 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 12 S C 0.000 174.582 174.600 -0.029 0.000 1.055 12 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 12 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 13 G N -0.032 108.751 108.800 -0.028 0.000 2.614 13 G HA2 -0.025 3.913 3.960 -0.037 0.000 0.229 13 G HA3 -0.025 3.915 3.960 -0.033 0.000 0.229 13 G C -1.437 173.426 174.900 -0.061 0.000 1.232 13 G CA 0.058 45.135 45.100 -0.039 0.000 0.857 13 G HN -0.192 8.086 8.290 -0.021 0.000 0.560 14 V N 0.935 120.792 119.914 -0.094 0.000 2.444 14 V HA 0.385 4.437 4.120 -0.113 0.000 0.294 14 V C -2.405 173.589 176.094 -0.166 0.000 1.022 14 V CA -3.702 58.511 62.300 -0.144 0.000 0.850 14 V CB 2.073 33.766 31.823 -0.217 0.000 0.992 14 V HN -0.239 7.897 8.190 -0.091 0.000 0.426 15 P HA -0.037 4.342 4.420 -0.070 0.000 0.248 15 P C -1.284 175.932 177.300 -0.141 0.000 1.254 15 P CA 0.504 63.544 63.100 -0.099 0.000 1.252 15 P CB -0.417 31.243 31.700 -0.066 0.000 1.465 16 S N 2.284 117.895 115.700 -0.149 0.000 2.746 16 S HA 0.235 4.641 4.470 -0.107 0.000 0.273 16 S C -1.262 173.352 174.600 0.025 0.000 1.172 16 S CA -0.399 57.712 58.200 -0.149 0.000 1.116 16 S CB 1.592 64.465 63.200 -0.546 0.000 1.057 16 S HN 0.015 8.249 8.310 -0.114 0.007 0.483 17 R N 4.249 124.792 120.500 0.071 0.000 2.164 17 R HA 0.199 4.596 4.340 0.094 0.000 0.198 17 R C -1.477 174.912 176.300 0.148 0.000 1.028 17 R CA 1.685 57.844 56.100 0.098 0.000 1.083 17 R CB 1.506 31.847 30.300 0.069 0.000 1.026 17 R HN 0.500 8.806 8.270 0.061 0.000 0.514 18 V N -0.164 119.853 119.914 0.171 0.000 2.509 18 V HA 0.425 4.859 4.120 0.199 -0.194 0.284 18 V C -1.262 174.992 176.094 0.267 0.000 1.047 18 V CA -1.156 61.272 62.300 0.214 0.000 0.952 18 V CB 0.867 32.825 31.823 0.224 0.000 0.988 18 V HN -0.217 8.063 8.190 0.150 0.000 0.469 19 I N 4.940 125.653 120.570 0.239 0.000 2.330 19 I HA 0.160 4.516 4.170 0.224 -0.052 0.286 19 I C -1.317 174.888 176.117 0.147 0.000 1.025 19 I CA -2.472 58.942 61.300 0.189 0.000 1.197 19 I CB -0.598 37.477 38.000 0.124 0.000 1.358 19 I HN 0.858 9.092 8.210 0.226 0.111 0.467 20 H N 9.509 128.564 119.070 -0.025 0.000 2.934 20 H HA 0.303 4.747 4.556 -0.523 -0.202 0.273 20 H C -0.156 175.036 175.328 -0.227 0.000 1.121 20 H CA -2.028 53.869 56.048 -0.252 0.000 1.451 20 H CB 0.637 30.299 29.762 -0.168 0.000 1.469 20 H HN 0.240 8.513 8.280 0.238 0.149 0.476 21 I N 8.085 128.438 120.570 -0.363 0.000 2.396 21 I HA -0.023 4.117 4.170 -0.183 -0.080 0.289 21 I C -0.808 175.061 176.117 -0.412 0.000 1.056 21 I CA 0.495 61.622 61.300 -0.287 0.000 1.365 21 I CB -0.337 37.559 38.000 -0.173 0.000 1.407 21 I HN 0.851 8.706 8.210 -0.391 0.120 0.509 22 R N 7.147 127.489 120.500 -0.263 0.000 2.700 22 R HA 0.203 4.351 4.340 -0.319 0.000 0.253 22 R C -0.246 175.976 176.300 -0.130 0.000 1.091 22 R CA -1.611 54.365 56.100 -0.206 0.000 1.104 22 R CB 2.585 32.835 30.300 -0.084 0.000 1.202 22 R HN 0.165 8.240 8.270 -0.156 0.101 0.532 23 K N -3.077 117.250 120.400 -0.122 0.000 3.078 23 K HA -0.329 3.895 4.320 -0.161 0.000 0.261 23 K C -1.831 174.636 176.600 -0.222 0.000 0.947 23 K CA 1.289 57.448 56.287 -0.213 0.000 0.702 23 K CB -1.241 30.966 32.500 -0.489 0.000 1.318 23 K HN 0.353 8.549 8.250 -0.089 0.000 0.473 24 L N -2.914 118.212 121.223 -0.161 0.000 2.381 24 L HA 0.618 4.873 4.340 -0.142 0.000 0.274 24 L C -2.800 174.017 176.870 -0.088 0.000 0.988 24 L CA -3.043 51.718 54.840 -0.132 0.000 0.824 24 L CB 3.169 45.151 42.059 -0.127 0.000 1.263 24 L HN -0.784 7.345 8.230 -0.150 0.011 0.410 25 P HA 0.181 4.579 4.420 -0.037 0.000 0.237 25 P C -1.293 175.994 177.300 -0.021 0.000 1.788 25 P CA -1.143 61.932 63.100 -0.042 0.000 1.061 25 P CB -1.615 30.059 31.700 -0.043 0.000 1.967 26 I N 3.043 123.608 120.570 -0.009 0.000 3.398 26 I HA -0.447 3.735 4.170 0.019 0.000 0.341 26 I C 0.072 176.200 176.117 0.020 0.000 1.242 26 I CA 1.380 62.692 61.300 0.020 0.000 1.442 26 I CB -2.668 35.366 38.000 0.056 0.000 1.342 26 I HN 0.011 8.165 8.210 -0.017 0.046 0.488 27 D N 4.396 124.807 120.400 0.017 0.000 4.418 27 D HA -0.178 4.475 4.640 0.022 0.000 0.126 27 D C -0.500 175.804 176.300 0.006 0.000 0.397 27 D CA 0.450 54.458 54.000 0.014 0.000 0.586 27 D CB 0.630 41.435 40.800 0.009 0.000 1.637 27 D HN 0.284 8.664 8.370 0.017 0.000 0.039 28 V N 0.360 120.273 119.914 -0.001 0.000 4.096 28 V HA -0.175 3.939 4.120 -0.010 0.000 0.290 28 V C -0.442 175.652 176.094 0.000 0.000 1.025 28 V CA 1.174 63.470 62.300 -0.007 0.000 1.064 28 V CB 0.952 32.763 31.823 -0.019 0.000 1.187 28 V HN -0.662 7.525 8.190 -0.004 0.000 0.462 29 T N -4.903 109.649 114.554 -0.003 0.000 2.907 29 T HA 0.148 4.501 4.350 0.006 0.000 0.284 29 T C 0.560 175.264 174.700 0.007 0.000 1.004 29 T CA -0.948 61.154 62.100 0.002 0.000 1.063 29 T CB 2.332 71.199 68.868 -0.002 0.000 0.992 29 T HN -0.087 8.147 8.240 -0.009 0.000 0.483 30 E N 5.127 125.335 120.200 0.013 0.000 2.046 30 E HA -0.303 4.062 4.350 0.025 0.000 0.190 30 E C 2.440 179.047 176.600 0.012 0.000 0.982 30 E CA 4.044 60.456 56.400 0.020 0.000 0.800 30 E CB -0.577 29.139 29.700 0.026 0.000 0.756 30 E HN 0.610 8.979 8.360 0.013 0.000 0.449 31 G N -2.165 106.638 108.800 0.006 0.000 2.562 31 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.223 31 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.223 31 G C 1.732 176.628 174.900 -0.006 0.000 1.102 31 G CA 2.141 47.240 45.100 -0.001 0.000 0.742 31 G HN 0.406 8.701 8.290 0.007 0.000 0.587 32 E N 1.445 121.642 120.200 -0.005 0.000 2.030 32 E HA -0.137 4.204 4.350 -0.015 0.000 0.189 32 E C 2.106 178.704 176.600 -0.004 0.000 0.974 32 E CA 2.660 59.054 56.400 -0.010 0.000 0.807 32 E CB -0.029 29.663 29.700 -0.014 0.000 0.771 32 E HN -0.810 7.504 8.360 -0.002 0.044 0.451 33 V N 0.848 120.766 119.914 0.008 0.000 2.282 33 V HA -0.514 3.622 4.120 0.028 0.000 0.249 33 V C 2.201 178.320 176.094 0.042 0.000 1.057 33 V CA 4.773 67.091 62.300 0.029 0.000 1.032 33 V CB -0.006 31.839 31.823 0.037 0.000 0.645 33 V HN -0.794 7.399 8.190 0.006 0.000 0.447 34 I N -2.794 117.794 120.570 0.029 0.000 2.315 34 I HA -0.505 3.693 4.170 0.046 0.000 0.248 34 I C 1.465 177.569 176.117 -0.021 0.000 1.117 34 I CA 4.105 65.418 61.300 0.022 0.000 1.404 34 I CB -0.091 37.922 38.000 0.022 0.000 1.071 34 I HN 0.524 8.641 8.210 0.024 0.108 0.419 35 S N 0.791 116.473 115.700 -0.030 0.000 2.392 35 S HA -0.322 4.112 4.470 -0.060 0.000 0.232 35 S C 1.617 176.145 174.600 -0.121 0.000 1.041 35 S CA 3.260 61.424 58.200 -0.060 0.000 1.026 35 S CB -0.363 62.811 63.200 -0.042 0.000 0.845 35 S HN -0.486 7.638 8.310 -0.014 0.177 0.465 36 L N -0.680 120.477 121.223 -0.111 0.000 2.109 36 L HA -0.075 4.113 4.340 -0.253 0.000 0.207 36 L C 1.607 178.117 176.870 -0.600 0.000 1.086 36 L CA 2.104 56.810 54.840 -0.223 0.000 0.760 36 L CB 0.420 42.502 42.059 0.040 0.000 0.910 36 L HN -0.448 7.740 8.230 -0.047 0.013 0.437 37 G N -1.616 107.031 108.800 -0.255 0.000 2.484 37 G HA2 -0.270 3.624 3.960 -0.110 0.000 0.218 37 G HA3 -0.270 3.754 3.960 0.106 0.000 0.218 37 G C 0.767 175.557 174.900 -0.184 0.000 1.130 37 G CA 1.505 46.524 45.100 -0.134 0.000 0.784 37 G HN -0.709 7.439 8.290 -0.076 0.097 0.543 38 L N 2.305 123.412 121.223 -0.194 0.000 1.976 38 L HA -0.229 4.072 4.340 -0.065 0.000 0.223 38 L C 0.263 177.047 176.870 -0.144 0.000 1.081 38 L CA 4.444 59.205 54.840 -0.130 0.000 0.784 38 L CB -2.256 39.729 42.059 -0.124 0.000 0.896 38 L HN 0.164 8.129 8.230 -0.191 0.151 0.438 39 P HA -0.152 4.198 4.420 -0.118 0.000 0.218 39 P C 0.960 178.231 177.300 -0.048 0.000 1.149 39 P CA 2.129 65.110 63.100 -0.198 0.000 0.817 39 P CB -0.452 31.058 31.700 -0.317 0.000 0.785 40 F N -2.282 117.611 119.950 -0.096 0.000 2.216 40 F HA -0.302 4.154 4.527 -0.119 0.000 0.300 40 F C 0.985 176.760 175.800 -0.041 0.000 1.085 40 F CA 1.129 59.077 58.000 -0.087 0.000 1.326 40 F CB -0.317 38.638 39.000 -0.074 0.000 1.027 40 F HN -0.826 7.073 8.300 -0.489 0.108 0.497 41 G N -4.261 104.625 108.800 0.143 0.000 1.960 41 G HA2 -0.148 3.847 3.960 0.059 0.000 0.066 41 G HA3 -0.148 3.871 3.960 0.098 0.000 0.066 41 G C -2.941 171.994 174.900 0.059 0.000 0.709 41 G CA 0.494 45.646 45.100 0.086 0.000 1.109 41 G HN -0.193 8.027 8.290 0.093 0.126 0.343 42 K N -0.187 120.256 120.400 0.071 0.000 2.543 42 K HA 0.373 4.717 4.320 0.041 0.000 0.255 42 K C -2.365 174.277 176.600 0.070 0.000 0.934 42 K CA -0.959 55.361 56.287 0.054 0.000 0.810 42 K CB 4.010 36.534 32.500 0.041 0.000 1.315 42 K HN -0.125 8.178 8.250 0.089 0.000 0.433 43 V N 5.345 125.297 119.914 0.063 0.000 2.432 43 V HA 0.014 4.284 4.120 0.092 -0.094 0.271 43 V C 0.823 176.953 176.094 0.061 0.000 1.046 43 V CA 0.340 62.684 62.300 0.073 0.000 0.945 43 V CB 0.280 32.145 31.823 0.070 0.000 0.992 43 V HN 0.503 8.722 8.190 0.048 0.000 0.471 44 T N 4.908 119.503 114.554 0.067 0.000 3.086 44 T HA 0.000 4.378 4.350 0.046 0.000 0.250 44 T C -0.255 174.479 174.700 0.056 0.000 1.074 44 T CA -0.652 61.481 62.100 0.056 0.000 0.988 44 T CB 0.691 69.592 68.868 0.054 0.000 0.988 44 T HN 1.157 9.323 8.240 0.080 0.121 0.530 45 N N -0.963 117.778 118.700 0.068 0.000 4.455 45 N HA -0.014 4.760 4.740 0.058 0.000 0.204 45 N C -2.913 172.651 175.510 0.091 0.000 1.182 45 N CA 0.723 53.815 53.050 0.070 0.000 0.916 45 N CB 2.397 40.923 38.487 0.065 0.000 1.543 45 N HN -0.701 7.663 8.380 0.077 0.062 0.536 46 L N 2.890 124.166 121.223 0.088 0.000 2.568 46 L HA 0.349 4.902 4.340 0.137 -0.130 0.262 46 L C -2.111 174.827 176.870 0.113 0.000 0.980 46 L CA -0.267 54.639 54.840 0.109 0.000 0.882 46 L CB 1.774 43.885 42.059 0.086 0.000 1.198 46 L HN 0.274 8.547 8.230 0.072 0.000 0.425 47 L N 7.526 128.845 121.223 0.159 0.000 2.276 47 L HA 0.407 4.809 4.340 0.102 0.000 0.286 47 L C -1.584 175.430 176.870 0.240 0.000 1.024 47 L CA -1.025 53.904 54.840 0.149 0.000 0.826 47 L CB 2.345 44.456 42.059 0.087 0.000 1.211 47 L HN 0.669 9.022 8.230 0.204 0.000 0.422 48 M N 5.706 125.408 119.600 0.170 0.000 2.435 48 M HA 0.097 4.715 4.480 0.230 0.000 0.344 48 M C -0.989 175.422 176.300 0.184 0.000 1.329 48 M CA -1.225 54.183 55.300 0.179 0.000 1.320 48 M CB -1.115 31.546 32.600 0.101 0.000 1.309 48 M HN 0.542 8.902 8.290 0.118 0.000 0.451 49 L N 6.860 128.268 121.223 0.308 0.000 2.536 49 L HA -0.113 4.310 4.340 0.138 0.000 0.282 49 L C -0.092 176.890 176.870 0.187 0.000 1.174 49 L CA 0.222 55.211 54.840 0.247 0.000 0.989 49 L CB 0.057 42.342 42.059 0.376 0.000 1.311 49 L HN 0.082 8.615 8.230 0.505 0.000 0.455 50 K N 4.255 124.721 120.400 0.111 0.000 2.362 50 K HA -0.333 4.030 4.320 0.072 0.000 0.202 50 K C 2.272 178.919 176.600 0.079 0.000 1.045 50 K CA 2.303 58.637 56.287 0.078 0.000 0.936 50 K CB -0.772 31.759 32.500 0.052 0.000 0.747 50 K HN -0.362 7.944 8.250 0.094 0.000 0.467 51 G N 0.959 109.817 108.800 0.097 0.000 2.976 51 G HA2 -0.321 3.679 3.960 0.067 0.000 0.211 51 G HA3 -0.321 3.705 3.960 0.111 0.000 0.211 51 G C 0.315 175.266 174.900 0.085 0.000 1.319 51 G CA 1.811 46.965 45.100 0.091 0.000 0.773 51 G HN 0.262 8.551 8.290 0.107 0.065 0.769 52 K N 1.612 122.079 120.400 0.111 0.000 3.016 52 K HA 0.019 4.374 4.320 0.058 0.000 0.226 52 K C -1.411 175.225 176.600 0.060 0.000 1.245 52 K CA -0.729 55.607 56.287 0.082 0.000 1.174 52 K CB -1.589 30.967 32.500 0.093 0.000 1.572 52 K HN 0.074 8.418 8.250 0.157 0.000 0.462 53 N N -0.150 118.579 118.700 0.048 0.000 2.650 53 N HA -0.456 4.295 4.740 0.019 0.000 0.272 53 N C -1.853 173.639 175.510 -0.030 0.000 1.058 53 N CA 1.420 54.476 53.050 0.009 0.000 0.765 53 N CB -1.062 37.413 38.487 -0.021 0.000 0.902 53 N HN -0.361 7.990 8.380 0.056 0.063 0.551 54 Q N -4.263 115.546 119.800 0.016 0.000 2.268 54 Q HA 0.734 5.084 4.340 -0.306 -0.193 0.266 54 Q C -2.002 173.947 176.000 -0.084 0.000 1.006 54 Q CA -1.446 54.271 55.803 -0.142 0.000 0.824 54 Q CB 4.464 33.183 28.738 -0.031 0.000 1.306 54 Q HN -0.844 7.489 8.270 0.105 0.000 0.424 55 A N 1.715 124.346 122.820 -0.315 0.000 2.299 55 A HA 0.733 5.352 4.320 0.293 -0.124 0.332 55 A C -2.019 175.350 177.584 -0.358 0.000 1.131 55 A CA -2.332 49.659 52.037 -0.077 0.000 0.844 55 A CB 3.508 22.509 19.000 0.002 0.000 1.251 55 A HN 0.183 8.088 8.150 -0.408 0.000 0.486 56 F N -2.880 117.164 119.950 0.156 0.000 2.617 56 F HA 0.755 5.662 4.527 0.201 -0.259 0.325 56 F C -1.046 174.823 175.800 0.116 0.000 1.179 56 F CA -2.017 56.081 58.000 0.163 0.000 0.965 56 F CB 2.673 41.759 39.000 0.143 0.000 1.232 56 F HN 0.058 8.698 8.300 0.567 0.000 0.461 57 I N -3.218 117.504 120.570 0.254 0.000 2.562 57 I HA 0.878 5.336 4.170 0.180 -0.180 0.301 57 I C -1.443 174.781 176.117 0.178 0.000 1.003 57 I CA -2.443 58.971 61.300 0.190 0.000 1.127 57 I CB 4.139 42.233 38.000 0.156 0.000 1.304 57 I HN 0.312 8.657 8.210 0.224 0.000 0.446 58 E N 5.467 125.752 120.200 0.143 0.000 2.145 58 E HA 0.533 5.151 4.350 0.138 -0.185 0.270 58 E C -0.764 175.901 176.600 0.109 0.000 0.906 58 E CA -1.773 54.702 56.400 0.124 0.000 0.761 58 E CB 2.987 32.746 29.700 0.099 0.000 1.116 58 E HN -0.005 8.433 8.360 0.129 0.000 0.408 59 M N 5.155 124.822 119.600 0.112 0.000 2.233 59 M HA 0.408 5.155 4.480 0.102 -0.206 0.355 59 M C 0.507 176.853 176.300 0.077 0.000 1.191 59 M CA -0.255 55.106 55.300 0.101 0.000 1.101 59 M CB 0.575 33.244 32.600 0.114 0.000 1.592 59 M HN -0.107 8.256 8.290 0.122 0.000 0.461 60 N N 1.253 119.993 118.700 0.066 0.000 2.381 60 N HA -0.130 4.638 4.740 0.047 0.000 0.182 60 N C 0.106 175.643 175.510 0.045 0.000 1.025 60 N CA 2.204 55.284 53.050 0.050 0.000 0.888 60 N CB 0.719 39.231 38.487 0.042 0.000 0.965 60 N HN 0.134 8.555 8.380 0.069 0.000 0.438 61 T N -0.871 113.714 114.554 0.051 0.000 2.893 61 T HA 0.216 4.587 4.350 0.035 0.000 0.291 61 T C -0.609 174.120 174.700 0.047 0.000 1.028 61 T CA -2.272 59.854 62.100 0.042 0.000 0.995 61 T CB 2.202 71.093 68.868 0.038 0.000 1.051 61 T HN -0.508 7.728 8.240 0.062 0.041 0.470 62 E N 6.414 126.634 120.200 0.035 0.000 2.058 62 E HA -0.337 4.037 4.350 0.040 0.000 0.194 62 E C 1.716 178.338 176.600 0.037 0.000 0.997 62 E CA 3.969 60.388 56.400 0.032 0.000 0.801 62 E CB -0.059 29.649 29.700 0.013 0.000 0.746 62 E HN 0.596 8.973 8.360 0.027 0.000 0.450 63 E N -1.666 118.551 120.200 0.029 0.000 2.273 63 E HA -0.353 4.008 4.350 0.019 0.000 0.198 63 E C 1.668 178.285 176.600 0.028 0.000 1.002 63 E CA 2.403 58.818 56.400 0.025 0.000 0.828 63 E CB -0.048 29.666 29.700 0.022 0.000 0.747 63 E HN -0.467 7.909 8.360 0.026 0.000 0.491 64 A N -0.487 122.362 122.820 0.049 0.000 1.855 64 A HA 0.038 4.581 4.320 0.087 -0.170 0.213 64 A C 1.691 179.298 177.584 0.038 0.000 1.195 64 A CA 2.566 54.647 52.037 0.073 0.000 0.610 64 A CB -0.474 18.589 19.000 0.104 0.000 0.837 64 A HN -0.514 7.492 8.150 0.052 0.175 0.444 65 A N -0.885 121.985 122.820 0.084 0.000 1.873 65 A HA -0.453 3.942 4.320 0.125 0.000 0.218 65 A C 1.776 179.477 177.584 0.195 0.000 1.193 65 A CA 3.044 55.169 52.037 0.147 0.000 0.629 65 A CB -0.758 18.360 19.000 0.196 0.000 0.826 65 A HN -0.502 7.701 8.150 0.087 0.000 0.447 66 N N -2.283 116.540 118.700 0.206 0.000 2.000 66 N HA -0.320 4.848 4.740 0.713 0.000 0.198 66 N C 2.477 177.974 175.510 -0.021 0.000 1.057 66 N CA 3.369 56.579 53.050 0.267 0.000 0.858 66 N CB -0.390 38.170 38.487 0.122 0.000 1.057 66 N HN -0.231 8.229 8.380 0.133 0.000 0.423 67 T N 2.599 117.057 114.554 -0.160 0.000 2.714 67 T HA -0.434 3.781 4.350 -0.225 0.000 0.268 67 T C 2.070 176.193 174.700 -0.962 0.000 1.036 67 T CA 3.816 65.686 62.100 -0.383 0.000 1.148 67 T CB -0.388 68.306 68.868 -0.290 0.000 0.856 67 T HN -0.638 7.555 8.240 -0.078 0.000 0.462 68 M N 1.890 120.803 119.600 -1.145 0.000 2.180 68 M HA -0.479 2.026 4.480 -3.293 0.000 0.260 68 M C 1.618 177.428 176.300 -0.817 0.000 1.071 68 M CA 4.284 58.719 55.300 -1.440 0.000 1.096 68 M CB -0.193 32.118 32.600 -0.482 0.000 1.276 68 M HN -0.365 7.418 8.290 -0.670 0.104 0.426 69 V N -1.857 117.669 119.914 -0.647 0.000 2.346 69 V HA -0.399 3.698 4.120 -0.283 -0.147 0.244 69 V C 2.874 178.755 176.094 -0.355 0.000 1.037 69 V CA 3.708 65.635 62.300 -0.622 0.000 1.029 69 V CB -0.692 30.152 31.823 -1.630 0.000 0.663 69 V HN -0.598 7.177 8.190 -0.692 0.000 0.454 70 N N 0.969 119.516 118.700 -0.255 0.000 2.027 70 N HA -0.342 4.394 4.740 -0.006 0.000 0.200 70 N C 2.653 178.106 175.510 -0.095 0.000 1.042 70 N CA 3.157 56.163 53.050 -0.072 0.000 0.871 70 N CB -0.326 38.161 38.487 0.001 0.000 1.063 70 N HN 0.371 8.501 8.380 -0.262 0.092 0.438 71 Y N 1.618 121.738 120.300 -0.300 0.000 2.165 71 Y HA -0.385 4.085 4.550 -0.133 0.000 0.286 71 Y C 2.200 178.021 175.900 -0.133 0.000 1.155 71 Y CA 3.822 61.773 58.100 -0.248 0.000 1.164 71 Y CB 0.210 38.454 38.460 -0.361 0.000 0.978 71 Y HN -0.326 7.723 8.280 -0.196 0.113 0.513 72 Y N -6.093 114.175 120.300 -0.053 0.000 2.632 72 Y HA 0.174 4.886 4.550 -0.123 -0.236 0.301 72 Y C 0.652 176.451 175.900 -0.168 0.000 1.172 72 Y CA -0.148 57.895 58.100 -0.095 0.000 1.328 72 Y CB -1.533 36.918 38.460 -0.015 0.000 1.016 72 Y HN -0.693 7.358 8.280 -0.247 0.081 0.529 73 T N -0.118 114.405 114.554 -0.053 0.000 2.822 73 T HA -0.320 3.984 4.350 -0.077 0.000 0.270 73 T C 0.583 175.225 174.700 -0.096 0.000 1.064 73 T CA 3.370 65.424 62.100 -0.078 0.000 1.131 73 T CB 0.185 69.012 68.868 -0.067 0.000 0.858 73 T HN 0.020 7.970 8.240 -0.088 0.237 0.483 74 S N -1.833 113.798 115.700 -0.114 0.000 3.148 74 S HA 0.018 4.429 4.470 -0.098 0.000 0.246 74 S C -0.696 173.853 174.600 -0.086 0.000 1.041 74 S CA 1.216 59.351 58.200 -0.108 0.000 0.813 74 S CB 1.261 64.392 63.200 -0.115 0.000 0.813 74 S HN -0.699 7.487 8.310 -0.148 0.035 0.546 75 V N 3.766 123.612 119.914 -0.113 0.000 2.455 75 V HA 0.020 4.131 4.120 -0.014 0.000 0.273 75 V C -1.245 174.903 176.094 0.090 0.000 1.045 75 V CA -0.222 62.059 62.300 -0.032 0.000 0.976 75 V CB 0.087 31.855 31.823 -0.092 0.000 0.993 75 V HN -0.402 7.656 8.190 -0.220 0.000 0.475 76 T N 10.235 124.830 114.554 0.067 0.000 2.867 76 T HA 0.301 4.621 4.350 -0.051 0.000 0.282 76 T C -2.234 172.443 174.700 -0.039 0.000 1.000 76 T CA -2.652 59.471 62.100 0.038 0.000 1.042 76 T CB 1.580 70.599 68.868 0.252 0.000 0.973 76 T HN 0.096 8.372 8.240 0.060 0.000 0.465 77 P HA 0.360 4.749 4.420 -0.051 0.000 0.294 77 P C -1.922 175.294 177.300 -0.140 0.000 1.294 77 P CA -0.814 62.181 63.100 -0.175 0.000 0.827 77 P CB 0.877 32.367 31.700 -0.350 0.000 0.992 78 V N -1.021 118.843 119.914 -0.084 0.000 3.234 78 V HA 0.474 4.729 4.120 -0.129 -0.213 0.317 78 V C -1.538 174.515 176.094 -0.070 0.000 1.147 78 V CA -3.298 58.947 62.300 -0.092 0.000 1.037 78 V CB 3.261 35.039 31.823 -0.074 0.000 1.148 78 V HN -0.015 8.146 8.190 -0.049 0.000 0.455 79 L N 1.833 123.014 121.223 -0.069 0.000 2.406 79 L HA 0.293 4.608 4.340 -0.042 0.000 0.270 79 L C -0.094 176.750 176.870 -0.043 0.000 0.982 79 L CA -0.413 54.396 54.840 -0.051 0.000 0.843 79 L CB 0.881 42.907 42.059 -0.054 0.000 1.225 79 L HN 0.399 8.487 8.230 -0.081 0.093 0.412 80 R N 4.430 124.911 120.500 -0.032 0.000 3.826 80 R HA -0.378 3.950 4.340 -0.021 0.000 0.295 80 R C -0.488 175.795 176.300 -0.029 0.000 1.200 80 R CA 0.906 56.990 56.100 -0.026 0.000 0.818 80 R CB -1.098 29.188 30.300 -0.024 0.000 1.216 80 R HN 0.963 9.216 8.270 -0.028 0.000 0.513 81 G N -7.469 101.310 108.800 -0.035 0.000 2.175 81 G HA2 -0.287 3.653 3.960 -0.034 0.000 0.182 81 G HA3 -0.287 3.654 3.960 -0.032 0.000 0.182 81 G C -1.412 173.456 174.900 -0.053 0.000 1.003 81 G CA -0.451 44.626 45.100 -0.038 0.000 0.666 81 G HN -0.096 8.115 8.290 -0.038 0.056 0.506 82 Q N 1.164 120.925 119.800 -0.066 0.000 2.456 82 Q HA 0.415 4.699 4.340 -0.093 0.000 0.252 82 Q C -2.304 173.619 176.000 -0.128 0.000 1.042 82 Q CA -3.385 52.363 55.803 -0.091 0.000 0.766 82 Q CB 1.136 29.825 28.738 -0.083 0.000 1.196 82 Q HN -0.169 7.964 8.270 -0.060 0.101 0.504 83 P HA -0.038 4.376 4.420 -0.170 -0.097 0.261 83 P C -1.213 175.879 177.300 -0.346 0.000 1.203 83 P CA 0.304 63.268 63.100 -0.227 0.000 0.767 83 P CB -0.543 31.010 31.700 -0.245 0.000 0.785 84 I N -0.644 119.754 120.570 -0.286 0.000 2.390 84 I HA 0.298 4.454 4.170 -0.354 -0.198 0.283 84 I C -1.601 174.381 176.117 -0.224 0.000 1.016 84 I CA -1.918 59.213 61.300 -0.282 0.000 1.151 84 I CB 1.806 39.698 38.000 -0.179 0.000 1.293 84 I HN 0.427 8.380 8.210 -0.216 0.128 0.458 85 Y N 5.328 125.522 120.300 -0.178 0.000 2.480 85 Y HA -0.120 4.292 4.550 -0.230 0.000 0.338 85 Y C -0.084 175.686 175.900 -0.217 0.000 1.220 85 Y CA 0.049 58.030 58.100 -0.199 0.000 1.430 85 Y CB 0.760 39.130 38.460 -0.151 0.000 1.311 85 Y HN 0.116 8.115 8.280 -0.469 0.000 0.575 86 I N 1.949 122.498 120.570 -0.036 0.000 2.466 86 I HA 0.085 4.214 4.170 -0.069 0.000 0.279 86 I C -2.010 174.070 176.117 -0.061 0.000 1.033 86 I CA -0.491 60.781 61.300 -0.045 0.000 1.123 86 I CB 0.594 38.615 38.000 0.034 0.000 1.237 86 I HN 0.464 8.653 8.210 -0.035 0.000 0.460 87 Q N 4.727 124.465 119.800 -0.103 0.000 2.333 87 Q HA 0.252 4.450 4.340 -0.236 0.000 0.266 87 Q C -0.752 175.190 176.000 -0.097 0.000 1.053 87 Q CA -2.076 53.646 55.803 -0.135 0.000 0.890 87 Q CB 4.274 32.984 28.738 -0.047 0.000 1.337 87 Q HN 0.350 8.467 8.270 -0.109 0.088 0.474 88 F N -1.814 118.174 119.950 0.064 0.000 2.331 88 F HA -0.125 4.446 4.527 0.073 0.000 0.293 88 F C 0.452 176.322 175.800 0.117 0.000 1.277 88 F CA 1.526 59.570 58.000 0.073 0.000 1.204 88 F CB 0.912 39.936 39.000 0.041 0.000 1.374 88 F HN 0.095 8.403 8.300 0.014 0.000 0.520 89 S N -3.172 112.742 115.700 0.357 0.000 2.730 89 S HA -0.009 4.582 4.470 0.202 0.000 0.284 89 S C -0.128 174.544 174.600 0.119 0.000 1.153 89 S CA -0.475 57.855 58.200 0.217 0.000 0.995 89 S CB 1.451 64.782 63.200 0.218 0.000 1.058 89 S HN -0.207 8.350 8.310 0.412 0.000 0.552 90 N N 0.145 118.863 118.700 0.030 0.000 2.365 90 N HA 0.210 4.923 4.740 -0.046 0.000 0.257 90 N C -1.292 174.089 175.510 -0.216 0.000 1.287 90 N CA -0.034 52.965 53.050 -0.085 0.000 0.882 90 N CB 0.570 38.977 38.487 -0.134 0.000 1.250 90 N HN 0.292 8.693 8.380 0.036 0.000 0.507 91 H N -0.991 118.094 119.070 0.025 0.000 3.042 91 H HA 0.175 4.733 4.556 0.003 0.000 0.346 91 H C -0.679 174.657 175.328 0.012 0.000 1.294 91 H CA -0.351 55.702 56.048 0.009 0.000 1.141 91 H CB 3.337 33.095 29.762 -0.006 0.000 1.872 91 H HN -0.586 7.696 8.280 0.107 0.062 0.541 92 K N -0.036 120.472 120.400 0.180 0.000 1.974 92 K HA -0.319 4.040 4.320 0.065 0.000 0.232 92 K C -0.101 176.540 176.600 0.068 0.000 1.027 92 K CA 1.961 58.296 56.287 0.079 0.000 1.049 92 K CB 0.148 32.669 32.500 0.035 0.000 0.732 92 K HN 0.140 8.533 8.250 0.239 0.000 0.452 93 E N -3.063 117.162 120.200 0.041 0.000 2.416 93 E HA 0.051 4.441 4.350 0.067 0.000 0.273 93 E C -1.381 175.230 176.600 0.018 0.000 0.935 93 E CA -1.555 54.869 56.400 0.041 0.000 0.784 93 E CB 2.296 32.012 29.700 0.026 0.000 1.301 93 E HN -0.577 7.792 8.360 0.014 0.000 0.454 94 L N 1.456 122.696 121.223 0.027 0.000 2.418 94 L HA -0.016 4.299 4.340 -0.042 0.000 0.274 94 L C -0.046 176.805 176.870 -0.031 0.000 1.135 94 L CA 0.040 54.875 54.840 -0.009 0.000 0.870 94 L CB 0.400 42.471 42.059 0.021 0.000 1.154 94 L HN 0.020 8.454 8.230 0.051 -0.173 0.462 95 K N 6.241 126.602 120.400 -0.065 0.000 2.234 95 K HA 0.168 4.462 4.320 -0.043 0.000 0.282 95 K C -0.263 176.305 176.600 -0.053 0.000 1.039 95 K CA -0.792 55.459 56.287 -0.059 0.000 0.928 95 K CB 0.672 33.125 32.500 -0.079 0.000 1.039 95 K HN 0.226 8.420 8.250 -0.093 0.000 0.470 96 T N 5.313 119.846 114.554 -0.034 0.000 2.855 96 T HA 0.092 4.425 4.350 -0.028 0.000 0.290 96 T C 0.265 174.947 174.700 -0.029 0.000 0.941 96 T CA -0.890 61.194 62.100 -0.027 0.000 1.030 96 T CB -0.218 68.642 68.868 -0.013 0.000 0.935 96 T HN 0.445 8.667 8.240 -0.029 0.000 0.564 97 D N 7.030 127.409 120.400 -0.036 0.000 4.472 97 D HA -0.437 4.180 4.640 -0.038 0.000 0.293 97 D C -0.847 175.434 176.300 -0.032 0.000 0.500 97 D CA 2.629 56.610 54.000 -0.032 0.000 1.076 97 D CB -0.382 40.405 40.800 -0.022 0.000 0.581 97 D HN 0.171 8.515 8.370 -0.043 0.000 0.326 98 S N 0.686 116.371 115.700 -0.024 0.000 2.865 98 S HA 0.152 4.606 4.470 -0.027 0.000 0.240 98 S C -0.422 174.167 174.600 -0.017 0.000 0.795 98 S CA -0.558 57.628 58.200 -0.023 0.000 1.073 98 S CB 0.668 63.855 63.200 -0.021 0.000 1.393 98 S HN 0.007 8.305 8.310 -0.020 0.000 0.491 99 S N 0.000 115.690 115.700 -0.016 0.000 2.498 99 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 99 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 99 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 99 S HN 0.000 8.299 8.310 -0.018 0.000 0.517