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 1rrb_1_A DATA FIRST_RESID 56 DATA SEQUENCE NTIRVFLPNK QRTVVNVRNG MSLHDCLMKA LKVRGLQPEC CAVFRLLQEH DATA SEQUENCE KGKKARLDWN TDAASLIGEE LQVDFL 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 56 N HA 0.000 4.744 4.740 0.007 0.000 0.000 56 N C 0.000 175.515 175.510 0.008 0.000 0.000 56 N CA 0.000 53.054 53.050 0.007 0.000 0.000 56 N CB 0.000 38.491 38.487 0.006 0.000 0.000 57 T N -1.896 112.664 114.554 0.010 0.000 2.883 57 T HA 0.390 4.789 4.350 0.010 -0.044 0.301 57 T C -2.321 172.389 174.700 0.017 0.000 1.158 57 T CA -1.520 60.587 62.100 0.011 0.000 1.007 57 T CB 2.709 71.582 68.868 0.007 0.000 1.186 57 T HN -0.586 7.660 8.240 0.011 0.000 0.499 58 I N 1.017 121.598 120.570 0.019 0.000 2.498 58 I HA 0.255 4.444 4.170 0.031 0.000 0.301 58 I C -2.116 174.025 176.117 0.041 0.000 0.984 58 I CA -2.271 59.047 61.300 0.029 0.000 1.204 58 I CB 3.464 41.477 38.000 0.022 0.000 1.362 58 I HN -0.260 7.959 8.210 0.016 0.000 0.471 59 R N 7.055 127.601 120.500 0.077 0.000 2.346 59 R HA 0.261 4.755 4.340 0.046 -0.126 0.309 59 R C -1.220 175.204 176.300 0.207 0.000 1.119 59 R CA -1.025 55.146 56.100 0.119 0.000 1.112 59 R CB 0.007 30.427 30.300 0.201 0.000 1.132 59 R HN -0.190 8.128 8.270 0.081 0.000 0.538 60 V N 5.018 125.003 119.914 0.118 0.000 2.368 60 V HA 0.134 4.462 4.120 0.186 -0.096 0.266 60 V C -0.261 175.936 176.094 0.171 0.000 1.045 60 V CA -0.882 61.507 62.300 0.148 0.000 0.899 60 V CB 0.057 31.909 31.823 0.048 0.000 1.006 60 V HN 0.193 8.412 8.190 0.048 0.000 0.470 61 F N 8.657 128.592 119.950 -0.025 0.000 2.467 61 F HA 0.011 4.615 4.527 -0.018 -0.088 0.362 61 F C 0.174 175.956 175.800 -0.031 0.000 1.090 61 F CA 0.658 58.644 58.000 -0.022 0.000 1.202 61 F CB 0.238 39.227 39.000 -0.019 0.000 1.113 61 F HN 1.032 9.584 8.300 0.614 0.116 0.541 62 L N 4.040 125.287 121.223 0.041 0.000 2.444 62 L HA -0.123 4.217 4.340 0.000 0.000 0.251 62 L C -0.539 176.340 176.870 0.016 0.000 1.247 62 L CA 0.279 55.125 54.840 0.009 0.000 0.825 62 L CB -0.750 41.295 42.059 -0.023 0.000 1.129 62 L HN 0.225 8.419 8.230 -0.060 0.000 0.527 63 P HA 0.155 4.766 4.420 -0.115 -0.260 0.282 63 P C 0.364 177.653 177.300 -0.018 0.000 1.286 63 P CA -0.441 62.593 63.100 -0.109 0.000 0.777 63 P CB 0.912 32.437 31.700 -0.292 0.000 1.184 64 N N -0.819 117.882 118.700 0.002 0.000 3.348 64 N HA -0.442 4.340 4.740 0.069 0.000 0.192 64 N C -1.181 174.360 175.510 0.052 0.000 0.298 64 N CA 2.410 55.491 53.050 0.052 0.000 2.113 64 N CB -0.425 38.100 38.487 0.064 0.000 1.347 64 N HN 0.013 8.481 8.380 -0.032 -0.107 0.389 65 K N -0.812 119.626 120.400 0.063 0.000 2.792 65 K HA 0.128 4.529 4.320 0.136 0.000 0.264 65 K C -2.061 174.598 176.600 0.097 0.000 1.373 65 K CA -0.045 56.301 56.287 0.100 0.000 0.940 65 K CB -0.070 32.473 32.500 0.072 0.000 1.377 65 K HN -0.048 8.225 8.250 0.052 0.008 0.527 66 Q N 0.623 120.482 119.800 0.099 0.000 2.423 66 Q HA 0.198 4.505 4.340 -0.055 0.000 0.278 66 Q C -1.897 173.898 176.000 -0.341 0.000 1.097 66 Q CA -1.071 54.700 55.803 -0.053 0.000 0.809 66 Q CB 4.482 33.186 28.738 -0.057 0.000 1.391 66 Q HN -0.274 8.087 8.270 0.151 0.000 0.428 67 R N 2.108 122.224 120.500 -0.641 0.000 2.320 67 R HA 0.120 2.673 4.340 -2.978 0.000 0.319 67 R C -1.352 174.527 176.300 -0.702 0.000 0.969 67 R CA -0.585 54.637 56.100 -1.465 0.000 0.857 67 R CB 0.737 30.361 30.300 -1.126 0.000 1.160 67 R HN 0.187 8.231 8.270 -0.376 0.000 0.491 68 T N 7.057 121.286 114.554 -0.541 0.000 2.887 68 T HA 0.205 4.428 4.350 -0.211 0.000 0.288 68 T C -2.518 172.091 174.700 -0.151 0.000 1.021 68 T CA -1.142 60.813 62.100 -0.242 0.000 1.000 68 T CB 2.608 71.386 68.868 -0.150 0.000 1.034 68 T HN -0.119 7.749 8.240 -0.620 0.000 0.467 69 V N 4.850 124.710 119.914 -0.091 0.000 2.733 69 V HA 0.657 4.942 4.120 -0.017 -0.175 0.306 69 V C -2.260 173.820 176.094 -0.023 0.000 1.084 69 V CA -2.723 59.554 62.300 -0.037 0.000 0.905 69 V CB 2.518 34.323 31.823 -0.030 0.000 1.010 69 V HN 0.037 8.172 8.190 -0.091 0.000 0.424 70 V N 4.632 124.542 119.914 -0.007 0.000 3.156 70 V HA 0.534 4.650 4.120 -0.007 0.000 0.311 70 V C -2.034 174.063 176.094 0.004 0.000 1.208 70 V CA -3.326 58.973 62.300 -0.002 0.000 1.063 70 V CB 3.441 35.265 31.823 0.001 0.000 1.098 70 V HN 0.069 8.260 8.190 0.000 0.000 0.452 71 N N 2.495 121.198 118.700 0.006 0.000 2.401 71 N HA -0.052 4.693 4.740 0.007 0.000 0.255 71 N C -0.189 175.328 175.510 0.012 0.000 1.110 71 N CA 0.115 53.169 53.050 0.008 0.000 0.949 71 N CB 0.193 38.684 38.487 0.006 0.000 1.110 71 N HN 0.070 8.453 8.380 0.004 0.000 0.490 72 V N -0.259 119.663 119.914 0.013 0.000 2.294 72 V HA 0.321 4.452 4.120 0.019 0.000 0.258 72 V C -1.362 174.741 176.094 0.014 0.000 1.080 72 V CA -2.734 59.576 62.300 0.016 0.000 1.128 72 V CB -0.548 31.285 31.823 0.018 0.000 1.323 72 V HN 0.126 8.323 8.190 0.012 0.000 0.498 73 R N 3.379 123.887 120.500 0.013 0.000 2.527 73 R HA -0.010 4.336 4.340 0.010 0.000 0.236 73 R C 0.525 176.832 176.300 0.012 0.000 1.257 73 R CA 0.275 56.382 56.100 0.011 0.000 1.088 73 R CB 1.010 31.315 30.300 0.009 0.000 1.396 73 R HN -0.169 8.109 8.270 0.013 0.000 0.571 74 N N -3.406 115.300 118.700 0.010 0.000 3.348 74 N HA -0.351 4.394 4.740 0.008 0.000 0.192 74 N C -0.058 175.459 175.510 0.012 0.000 0.298 74 N CA 2.600 55.656 53.050 0.010 0.000 2.113 74 N CB -0.590 37.903 38.487 0.011 0.000 1.347 74 N HN 0.421 8.806 8.380 0.009 0.000 0.389 75 G N -2.881 105.928 108.800 0.016 0.000 5.609 75 G HA2 0.048 4.019 3.960 0.018 0.000 0.195 75 G HA3 0.048 4.019 3.960 0.018 0.000 0.195 75 G C -1.760 173.157 174.900 0.028 0.000 0.749 75 G CA 0.016 45.128 45.100 0.019 0.000 0.662 75 G HN 0.048 8.341 8.290 0.017 0.007 0.288 76 M N 3.798 123.415 119.600 0.029 0.000 3.047 76 M HA -0.220 4.285 4.480 0.043 0.000 0.296 76 M C -0.049 176.283 176.300 0.053 0.000 1.669 76 M CA 0.864 56.188 55.300 0.040 0.000 1.574 76 M CB -1.135 31.485 32.600 0.034 0.000 1.656 76 M HN -0.306 7.998 8.290 0.023 0.000 0.481 77 S N 2.763 118.506 115.700 0.071 0.000 2.587 77 S HA 0.154 4.872 4.470 0.065 -0.209 0.260 77 S C 1.284 175.955 174.600 0.120 0.000 1.353 77 S CA -0.533 57.723 58.200 0.094 0.000 0.995 77 S CB 1.401 64.678 63.200 0.127 0.000 0.912 77 S HN 0.032 8.383 8.310 0.068 0.000 0.568 78 L N 0.275 121.558 121.223 0.101 0.000 2.187 78 L HA -0.320 4.034 4.340 0.024 0.000 0.213 78 L C 1.877 178.904 176.870 0.261 0.000 1.100 78 L CA 3.155 58.032 54.840 0.062 0.000 0.765 78 L CB -0.255 41.726 42.059 -0.130 0.000 0.904 78 L HN -0.198 8.078 8.230 0.076 0.000 0.437 79 H N -1.509 117.751 119.070 0.316 0.000 2.422 79 H HA -0.343 4.580 4.556 0.612 0.000 0.298 79 H C 2.081 177.525 175.328 0.193 0.000 1.098 79 H CA 4.008 60.270 56.048 0.357 0.000 1.315 79 H CB -0.361 29.523 29.762 0.203 0.000 1.382 79 H HN 0.124 8.629 8.280 0.420 0.028 0.523 80 D N -0.664 119.908 120.400 0.287 0.000 2.149 80 D HA -0.076 4.661 4.640 0.162 0.000 0.206 80 D C 2.196 178.578 176.300 0.137 0.000 0.967 80 D CA 3.545 57.646 54.000 0.169 0.000 0.848 80 D CB 0.108 40.972 40.800 0.107 0.000 0.998 80 D HN -0.466 7.946 8.370 0.262 0.115 0.474 81 C N -1.047 118.325 119.300 0.120 0.000 2.440 81 C HA -0.338 4.161 4.460 0.065 0.000 0.278 81 C C 1.702 176.748 174.990 0.094 0.000 1.295 81 C CA 4.691 63.758 59.018 0.081 0.000 1.738 81 C CB -0.488 27.285 27.740 0.055 0.000 1.987 81 C HN -0.693 7.611 8.230 0.124 0.000 0.492 82 L N -0.778 120.531 121.223 0.144 0.000 2.049 82 L HA -0.321 4.082 4.340 0.105 0.000 0.203 82 L C 1.793 178.767 176.870 0.173 0.000 1.074 82 L CA 2.617 57.559 54.840 0.170 0.000 0.749 82 L CB -0.128 42.107 42.059 0.293 0.000 0.907 82 L HN 0.406 8.743 8.230 0.179 0.000 0.439 83 M N -1.397 118.320 119.600 0.194 0.000 2.260 83 M HA -0.479 4.057 4.480 0.092 0.000 0.261 83 M C 1.861 178.215 176.300 0.091 0.000 1.066 83 M CA 3.643 59.020 55.300 0.128 0.000 1.082 83 M CB -0.310 32.395 32.600 0.175 0.000 1.388 83 M HN -0.492 7.953 8.290 0.258 0.000 0.419 84 K N -1.543 118.910 120.400 0.088 0.000 1.991 84 K HA -0.250 4.101 4.320 0.051 0.000 0.208 84 K C 1.904 178.533 176.600 0.049 0.000 1.038 84 K CA 2.879 59.201 56.287 0.059 0.000 0.943 84 K CB -0.371 32.162 32.500 0.054 0.000 0.736 84 K HN -0.661 7.612 8.250 0.106 0.040 0.440 85 A N -0.650 122.199 122.820 0.047 0.000 2.076 85 A HA -0.178 4.157 4.320 0.025 0.000 0.220 85 A C 2.584 180.192 177.584 0.041 0.000 1.160 85 A CA 2.672 54.729 52.037 0.034 0.000 0.653 85 A CB -0.968 18.047 19.000 0.026 0.000 0.801 85 A HN -0.586 7.595 8.150 0.052 0.000 0.455 86 L N -1.837 119.421 121.223 0.058 0.000 2.044 86 L HA -0.307 4.067 4.340 0.058 0.000 0.205 86 L C 0.761 177.664 176.870 0.054 0.000 1.075 86 L CA 3.282 58.160 54.840 0.063 0.000 0.747 86 L CB 0.096 42.205 42.059 0.082 0.000 0.903 86 L HN 0.447 8.582 8.230 0.070 0.137 0.435 87 K N -2.388 118.041 120.400 0.048 0.000 2.228 87 K HA -0.190 4.154 4.320 0.040 0.000 0.202 87 K C 2.383 179.004 176.600 0.035 0.000 1.051 87 K CA 2.553 58.864 56.287 0.039 0.000 0.960 87 K CB -0.400 32.120 32.500 0.035 0.000 0.743 87 K HN -0.526 7.674 8.250 0.052 0.081 0.458 88 V N -0.052 119.882 119.914 0.033 0.000 2.490 88 V HA -0.319 3.815 4.120 0.023 0.000 0.250 88 V C 1.729 177.840 176.094 0.029 0.000 1.061 88 V CA 2.794 65.110 62.300 0.027 0.000 1.064 88 V CB -0.162 31.674 31.823 0.023 0.000 0.670 88 V HN 0.199 8.389 8.190 0.036 0.021 0.461 89 R N -2.382 118.140 120.500 0.036 0.000 2.265 89 R HA 0.084 4.447 4.340 0.037 0.000 0.194 89 R C 0.470 176.801 176.300 0.053 0.000 0.931 89 R CA -0.147 55.979 56.100 0.044 0.000 1.032 89 R CB 0.847 31.176 30.300 0.049 0.000 0.980 89 R HN -0.656 7.617 8.270 0.039 0.021 0.497 90 G N -0.972 107.859 108.800 0.052 0.000 2.142 90 G HA2 -0.388 3.599 3.960 0.044 0.000 0.225 90 G HA3 -0.388 3.601 3.960 0.049 0.000 0.225 90 G C -0.598 174.347 174.900 0.075 0.000 1.015 90 G CA 0.264 45.396 45.100 0.053 0.000 0.716 90 G HN -0.478 7.719 8.290 0.048 0.122 0.508 91 L N -1.570 119.707 121.223 0.091 0.000 2.977 91 L HA 0.419 4.862 4.340 0.171 0.000 0.175 91 L C -1.020 175.917 176.870 0.111 0.000 1.360 91 L CA -0.656 54.267 54.840 0.137 0.000 1.392 91 L CB 1.416 43.560 42.059 0.141 0.000 2.342 91 L HN -0.048 8.228 8.230 0.077 0.000 0.524 92 Q N -5.765 114.116 119.800 0.135 0.000 2.527 92 Q HA 0.368 4.734 4.340 0.043 0.000 0.280 92 Q C -2.317 173.730 176.000 0.080 0.000 0.977 92 Q CA -1.435 54.416 55.803 0.081 0.000 0.837 92 Q CB 0.561 29.347 28.738 0.079 0.000 1.454 92 Q HN -0.102 8.282 8.270 0.190 0.000 0.387 93 P HA -0.044 4.414 4.420 0.064 0.000 0.221 93 P C 0.247 177.537 177.300 -0.017 0.000 1.155 93 P CA 1.816 64.862 63.100 -0.089 0.000 0.812 93 P CB 0.512 31.927 31.700 -0.475 0.000 0.801 94 E N -2.197 117.989 120.200 -0.023 0.000 2.267 94 E HA -0.236 4.108 4.350 -0.009 0.000 0.197 94 E C 0.563 177.223 176.600 0.100 0.000 0.998 94 E CA 2.197 58.608 56.400 0.017 0.000 0.830 94 E CB -0.544 29.159 29.700 0.005 0.000 0.751 94 E HN 0.380 8.715 8.360 -0.042 0.000 0.491 95 C N -2.712 116.686 119.300 0.163 0.000 2.820 95 C HA 0.102 4.691 4.460 0.215 0.000 0.323 95 C C -0.982 174.252 174.990 0.407 0.000 1.279 95 C CA -0.794 58.389 59.018 0.276 0.000 1.790 95 C CB 1.960 29.873 27.740 0.289 0.000 2.328 95 C HN -0.646 7.636 8.230 0.150 0.038 0.579 96 C N 1.016 120.491 119.300 0.291 0.000 2.365 96 C HA 0.559 5.264 4.460 0.076 -0.199 0.351 96 C C -1.566 173.564 174.990 0.234 0.000 1.240 96 C CA -0.234 58.884 59.018 0.166 0.000 2.062 96 C CB 2.065 29.848 27.740 0.070 0.000 2.387 96 C HN -0.625 7.657 8.230 0.240 0.092 0.537 97 A N 2.538 125.450 122.820 0.154 0.000 2.384 97 A HA 0.411 4.795 4.320 0.105 0.000 0.312 97 A C -2.332 175.039 177.584 -0.354 0.000 1.113 97 A CA -1.894 50.136 52.037 -0.013 0.000 0.779 97 A CB 3.226 22.267 19.000 0.069 0.000 1.307 97 A HN 1.064 9.184 8.150 0.136 0.112 0.436 98 V N -4.693 114.713 119.914 -0.847 0.000 2.713 98 V HA 0.731 4.651 4.120 -0.504 -0.102 0.307 98 V C -1.870 173.557 176.094 -1.112 0.000 1.052 98 V CA -2.758 59.037 62.300 -0.843 0.000 0.967 98 V CB 1.263 32.436 31.823 -1.084 0.000 1.019 98 V HN 0.211 7.858 8.190 -0.905 0.000 0.459 99 F N 1.205 121.031 119.950 -0.207 0.000 2.615 99 F HA 0.479 5.040 4.527 -0.134 -0.115 0.312 99 F C -1.622 174.099 175.800 -0.130 0.000 1.119 99 F CA -1.096 56.818 58.000 -0.144 0.000 0.979 99 F CB 4.718 43.650 39.000 -0.114 0.000 1.266 99 F HN 0.948 9.157 8.300 -0.152 0.000 0.444 100 R N 1.225 121.764 120.500 0.065 0.000 2.500 100 R HA 0.265 4.590 4.340 -0.023 0.000 0.275 100 R C -1.168 175.132 176.300 0.001 0.000 1.051 100 R CA -1.152 54.950 56.100 0.003 0.000 1.088 100 R CB 1.548 31.840 30.300 -0.014 0.000 1.063 100 R HN 0.520 8.843 8.270 0.088 0.000 0.511 101 L N 1.856 123.052 121.223 -0.045 0.000 2.543 101 L HA -0.083 4.185 4.340 -0.121 0.000 0.285 101 L C -0.337 176.511 176.870 -0.037 0.000 1.236 101 L CA 0.312 55.104 54.840 -0.079 0.000 0.871 101 L CB 1.090 43.093 42.059 -0.095 0.000 1.121 101 L HN -0.454 7.747 8.230 -0.049 0.000 0.501 102 L N 3.179 124.378 121.223 -0.040 0.000 2.742 102 L HA -0.250 4.117 4.340 0.045 0.000 0.275 102 L C 0.446 177.320 176.870 0.006 0.000 1.141 102 L CA 1.262 56.106 54.840 0.007 0.000 0.987 102 L CB -0.841 41.214 42.059 -0.006 0.000 1.319 102 L HN 0.393 8.579 8.230 -0.073 0.000 0.478 103 Q N 5.115 124.920 119.800 0.008 0.000 3.107 103 Q HA -0.165 4.159 4.340 -0.027 0.000 0.268 103 Q C -0.364 175.613 176.000 -0.039 0.000 1.382 103 Q CA -0.340 55.447 55.803 -0.027 0.000 0.927 103 Q CB -1.540 27.170 28.738 -0.047 0.000 1.755 103 Q HN 0.449 8.736 8.270 0.028 0.000 0.545 104 E N -0.488 119.706 120.200 -0.010 0.000 2.240 104 E HA -0.418 3.937 4.350 0.008 0.000 0.194 104 E C -1.684 174.930 176.600 0.023 0.000 1.385 104 E CA 0.624 57.022 56.400 -0.003 0.000 0.686 104 E CB -1.195 28.488 29.700 -0.029 0.000 1.125 104 E HN 0.065 8.368 8.360 -0.005 0.054 0.359 105 H N 0.007 119.062 119.070 -0.025 0.000 3.513 105 H HA 0.093 4.639 4.556 -0.018 0.000 0.278 105 H C 0.769 176.083 175.328 -0.024 0.000 1.683 105 H CA -1.384 54.651 56.048 -0.022 0.000 1.552 105 H CB 1.857 31.605 29.762 -0.023 0.000 1.474 105 H HN -0.282 8.078 8.280 0.134 0.000 0.870 106 K N 0.482 120.946 120.400 0.106 0.000 1.964 106 K HA -0.118 4.218 4.320 0.025 0.000 0.218 106 K C 0.647 177.229 176.600 -0.030 0.000 1.043 106 K CA 1.369 57.646 56.287 -0.015 0.000 0.966 106 K CB 0.696 33.120 32.500 -0.128 0.000 0.739 106 K HN 0.314 8.509 8.250 -0.093 0.000 0.443 107 G N -2.046 106.708 108.800 -0.076 0.000 5.540 107 G HA2 0.129 4.063 3.960 -0.043 0.000 0.197 107 G HA3 0.129 4.054 3.960 -0.058 0.000 0.197 107 G C -2.111 172.733 174.900 -0.093 0.000 0.747 107 G CA -0.468 44.593 45.100 -0.064 0.000 0.706 107 G HN -0.239 7.969 8.290 -0.137 0.000 0.292 108 K N -1.012 119.318 120.400 -0.117 0.000 2.464 108 K HA 0.305 4.541 4.320 -0.141 0.000 0.253 108 K C -0.755 175.772 176.600 -0.121 0.000 0.933 108 K CA -1.706 54.497 56.287 -0.140 0.000 0.801 108 K CB 2.211 34.613 32.500 -0.164 0.000 1.271 108 K HN -0.645 7.531 8.250 -0.123 0.000 0.430 109 K N 0.821 121.125 120.400 -0.160 0.000 2.469 109 K HA -0.173 4.106 4.320 -0.069 0.000 0.274 109 K C -0.669 175.925 176.600 -0.010 0.000 0.983 109 K CA 0.247 56.465 56.287 -0.116 0.000 0.974 109 K CB -0.044 32.307 32.500 -0.247 0.000 0.913 109 K HN 0.126 8.250 8.250 -0.210 0.000 0.493 110 A N 2.636 125.514 122.820 0.097 0.000 2.316 110 A HA 0.194 4.603 4.320 0.148 0.000 0.284 110 A C -0.956 176.801 177.584 0.288 0.000 1.115 110 A CA -0.839 51.296 52.037 0.163 0.000 0.812 110 A CB 1.848 20.922 19.000 0.123 0.000 1.064 110 A HN -0.033 8.161 8.150 0.073 0.000 0.489 111 R N 0.022 120.667 120.500 0.242 0.000 2.707 111 R HA -0.054 4.391 4.340 0.175 0.000 0.270 111 R C -0.537 175.720 176.300 -0.072 0.000 1.083 111 R CA 0.883 57.057 56.100 0.123 0.000 1.182 111 R CB 0.882 31.233 30.300 0.085 0.000 1.084 111 R HN 0.231 8.610 8.270 0.182 0.000 0.528 112 L N -0.606 120.454 121.223 -0.272 0.000 2.505 112 L HA 0.283 4.534 4.340 -0.147 0.000 0.259 112 L C -2.194 174.498 176.870 -0.296 0.000 0.952 112 L CA -1.410 53.280 54.840 -0.251 0.000 0.840 112 L CB 4.381 46.259 42.059 -0.301 0.000 1.358 112 L HN 0.168 8.129 8.230 -0.449 0.000 0.409 113 D N 0.618 120.912 120.400 -0.177 0.000 2.363 113 D HA -0.143 4.455 4.640 -0.069 0.000 0.240 113 D C -0.397 175.811 176.300 -0.154 0.000 1.236 113 D CA -0.321 53.617 54.000 -0.104 0.000 0.927 113 D CB 0.908 41.695 40.800 -0.021 0.000 1.150 113 D HN -0.052 8.241 8.370 -0.128 0.000 0.458 114 W N -1.758 119.498 121.300 -0.073 0.000 3.213 114 W HA -0.008 4.577 4.660 -0.126 0.000 0.430 114 W C -0.909 175.612 176.519 0.003 0.000 0.975 114 W CA -0.392 56.902 57.345 -0.085 0.000 2.015 114 W CB -0.389 29.004 29.460 -0.113 0.000 1.047 114 W HN 0.103 8.414 8.180 0.218 0.000 0.797 115 N N -2.713 116.102 118.700 0.191 0.000 2.228 115 N HA 0.173 5.056 4.740 0.237 0.000 0.237 115 N C -0.932 174.627 175.510 0.082 0.000 1.382 115 N CA 0.105 53.259 53.050 0.174 0.000 0.787 115 N CB 2.496 41.079 38.487 0.161 0.000 1.320 115 N HN -0.535 8.005 8.380 0.082 -0.111 0.507 116 T N 1.208 115.780 114.554 0.029 0.000 2.828 116 T HA -0.033 4.323 4.350 0.009 0.000 0.290 116 T C -1.508 173.200 174.700 0.014 0.000 1.019 116 T CA 0.076 62.178 62.100 0.003 0.000 1.031 116 T CB 1.000 69.844 68.868 -0.040 0.000 1.001 116 T HN -0.317 7.892 8.240 0.002 0.033 0.531 117 D N 3.382 123.787 120.400 0.009 0.000 2.316 117 D HA 0.078 4.733 4.640 0.025 0.000 0.245 117 D C 0.215 176.519 176.300 0.006 0.000 1.171 117 D CA 0.682 54.691 54.000 0.014 0.000 0.856 117 D CB 1.083 41.890 40.800 0.012 0.000 1.090 117 D HN 0.185 8.557 8.370 0.004 0.000 0.476 118 A N 5.434 128.260 122.820 0.010 0.000 2.014 118 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 118 A C 0.565 178.154 177.584 0.009 0.000 1.163 118 A CA 2.856 54.896 52.037 0.006 0.000 0.652 118 A CB 0.167 19.174 19.000 0.012 0.000 0.808 118 A HN -0.194 7.967 8.150 0.020 0.000 0.449 119 A N -5.065 117.762 122.820 0.011 0.000 2.172 119 A HA -0.080 4.345 4.320 0.010 -0.099 0.216 119 A C 0.552 178.140 177.584 0.007 0.000 1.154 119 A CA 1.595 53.638 52.037 0.010 0.000 0.701 119 A CB -0.838 18.169 19.000 0.012 0.000 0.789 119 A HN 0.230 8.364 8.150 0.014 0.025 0.465 120 S N -3.253 112.450 115.700 0.005 0.000 2.506 120 S HA 0.020 4.492 4.470 0.003 0.000 0.219 120 S C 1.184 175.784 174.600 -0.000 0.000 1.031 120 S CA 0.275 58.476 58.200 0.002 0.000 0.911 120 S CB 1.037 64.238 63.200 0.002 0.000 0.812 120 S HN -0.644 7.494 8.310 0.005 0.175 0.497 121 L N 0.354 121.577 121.223 -0.001 0.000 2.509 121 L HA 0.083 4.420 4.340 -0.006 0.000 0.222 121 L C -0.458 176.414 176.870 0.003 0.000 1.123 121 L CA -0.188 54.650 54.840 -0.003 0.000 0.856 121 L CB 1.426 43.479 42.059 -0.009 0.000 0.985 121 L HN -0.839 7.277 8.230 0.000 0.114 0.456 122 I N -0.806 119.768 120.570 0.007 0.000 3.055 122 I HA -0.606 3.648 4.170 0.017 -0.074 0.308 122 I C 0.761 176.885 176.117 0.012 0.000 1.224 122 I CA 2.130 63.437 61.300 0.012 0.000 1.443 122 I CB -0.099 37.908 38.000 0.011 0.000 1.318 122 I HN -0.611 7.553 8.210 0.006 0.049 0.577 123 G N 6.143 114.954 108.800 0.018 0.000 2.308 123 G HA2 -0.406 3.565 3.960 0.018 0.000 0.221 123 G HA3 -0.406 3.561 3.960 0.011 0.000 0.221 123 G C -0.671 174.242 174.900 0.021 0.000 1.032 123 G CA -0.181 44.929 45.100 0.017 0.000 0.623 123 G HN -0.041 8.262 8.290 0.023 0.000 0.506 124 E N 1.299 121.511 120.200 0.019 0.000 2.803 124 E HA 0.259 4.617 4.350 0.014 0.000 0.250 124 E C -1.639 174.985 176.600 0.041 0.000 1.102 124 E CA -1.388 55.022 56.400 0.017 0.000 1.017 124 E CB 2.212 31.913 29.700 0.001 0.000 1.346 124 E HN -0.405 7.866 8.360 0.016 0.099 0.532 125 E N -2.422 117.794 120.200 0.026 0.000 2.263 125 E HA 0.344 4.898 4.350 0.145 -0.117 0.268 125 E C -1.668 174.938 176.600 0.010 0.000 0.884 125 E CA -1.289 55.156 56.400 0.076 0.000 0.766 125 E CB 2.093 31.838 29.700 0.076 0.000 1.196 125 E HN 0.164 8.519 8.360 -0.009 0.000 0.416 126 L N 4.315 125.579 121.223 0.067 0.000 2.360 126 L HA 0.325 4.652 4.340 -0.021 0.000 0.271 126 L C -2.446 174.459 176.870 0.058 0.000 1.057 126 L CA -0.734 54.116 54.840 0.018 0.000 0.803 126 L CB 3.259 45.315 42.059 -0.005 0.000 1.207 126 L HN 0.724 8.916 8.230 0.124 0.113 0.445 127 Q N 2.127 121.942 119.800 0.024 0.000 2.451 127 Q HA 0.494 4.925 4.340 0.151 0.000 0.281 127 Q C -2.328 173.731 176.000 0.099 0.000 1.099 127 Q CA -1.334 54.511 55.803 0.069 0.000 0.806 127 Q CB 4.852 33.575 28.738 -0.025 0.000 1.419 127 Q HN 1.162 9.324 8.270 0.012 0.116 0.427 128 V N 1.225 121.197 119.914 0.097 0.000 2.888 128 V HA 0.884 5.274 4.120 0.158 -0.176 0.309 128 V C -1.751 174.366 176.094 0.037 0.000 1.114 128 V CA -2.130 60.215 62.300 0.076 0.000 0.940 128 V CB 3.617 35.421 31.823 -0.032 0.000 1.021 128 V HN -0.261 7.989 8.190 0.101 0.000 0.426 129 D N 2.287 122.729 120.400 0.069 0.000 2.825 129 D HA 0.232 4.720 4.640 -0.254 0.000 0.327 129 D C -2.182 174.055 176.300 -0.104 0.000 1.277 129 D CA -1.053 52.894 54.000 -0.088 0.000 0.950 129 D CB 4.143 44.945 40.800 0.003 0.000 1.438 129 D HN 0.124 8.622 8.370 0.214 0.000 0.526 130 F N 0.140 120.163 119.950 0.121 0.000 2.413 130 F HA 0.451 5.268 4.527 0.122 -0.216 0.359 130 F C 0.879 176.754 175.800 0.125 0.000 1.122 130 F CA -0.639 57.429 58.000 0.112 0.000 1.160 130 F CB 0.029 39.072 39.000 0.072 0.000 1.146 130 F HN 0.064 8.410 8.300 0.077 0.000 0.514 131 L N 0.000 121.427 121.223 0.340 0.000 2.949 131 L HA 0.000 4.509 4.340 0.281 0.000 0.249 131 L CA 0.000 55.001 54.840 0.268 0.000 0.813 131 L CB 0.000 42.208 42.059 0.248 0.000 0.961 131 L HN 0.000 8.436 8.230 0.343 0.000 0.502