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 2dsm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVENPMVINN WHDKLTETDV QIDFYGDEVT PVDDYVIDGG EIILRENLER DATA SEQUENCE YLREQLGFEF KNAQLEHHHH HH 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 1 M HA 0.000 4.477 4.480 -0.004 0.000 0.000 1 M C 0.000 176.297 176.300 -0.005 0.000 0.000 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.004 0.000 0.000 2 V N -0.521 119.390 119.914 -0.005 0.000 3.369 2 V HA 0.271 4.388 4.120 -0.006 0.000 0.309 2 V C 0.705 176.796 176.094 -0.005 0.000 1.069 2 V CA -0.431 61.866 62.300 -0.005 0.000 1.042 2 V CB 0.963 32.782 31.823 -0.006 0.000 1.192 2 V HN 0.051 8.238 8.190 -0.004 0.000 0.447 3 E N -1.348 118.849 120.200 -0.005 0.000 4.795 3 E HA -0.389 3.959 4.350 -0.004 0.000 0.162 3 E C -0.715 175.883 176.600 -0.003 0.000 1.142 3 E CA 2.099 58.496 56.400 -0.004 0.000 2.419 3 E CB -0.739 28.959 29.700 -0.003 0.000 1.740 3 E HN 0.564 8.921 8.360 -0.006 0.000 0.493 4 N N 3.274 121.972 118.700 -0.003 0.000 2.420 4 N HA 0.224 4.963 4.740 -0.002 0.000 0.262 4 N C -2.452 173.056 175.510 -0.003 0.000 1.144 4 N CA -1.671 51.377 53.050 -0.003 0.000 0.952 4 N CB 0.388 38.873 38.487 -0.002 0.000 1.081 4 N HN -0.460 7.811 8.380 -0.003 0.107 0.480 5 P HA 0.134 4.551 4.420 -0.004 0.000 0.263 5 P C -1.238 176.060 177.300 -0.002 0.000 1.345 5 P CA 0.613 63.711 63.100 -0.003 0.000 1.119 5 P CB -0.370 31.329 31.700 -0.001 0.000 1.363 6 M N 2.624 122.221 119.600 -0.004 0.000 2.308 6 M HA 0.045 4.524 4.480 -0.002 0.000 0.269 6 M C -0.933 175.364 176.300 -0.005 0.000 1.040 6 M CA 0.308 55.606 55.300 -0.004 0.000 1.024 6 M CB 1.295 33.893 32.600 -0.004 0.000 1.465 6 M HN -0.001 8.287 8.290 -0.005 0.000 0.517 7 V N -1.515 118.396 119.914 -0.006 0.000 2.628 7 V HA 0.305 4.420 4.120 -0.009 0.000 0.306 7 V C -1.270 174.819 176.094 -0.008 0.000 1.045 7 V CA -1.489 60.805 62.300 -0.009 0.000 0.905 7 V CB 0.983 32.798 31.823 -0.013 0.000 0.997 7 V HN -0.527 7.612 8.190 -0.006 0.048 0.436 8 I N 0.678 121.243 120.570 -0.008 0.000 3.002 8 I HA 0.360 4.526 4.170 -0.006 0.000 0.310 8 I C -1.015 175.094 176.117 -0.013 0.000 1.087 8 I CA -1.054 60.243 61.300 -0.005 0.000 1.017 8 I CB 2.561 40.565 38.000 0.005 0.000 1.226 8 I HN -0.250 7.954 8.210 -0.009 0.000 0.443 9 N N 3.306 121.998 118.700 -0.014 0.000 2.473 9 N HA 0.175 4.886 4.740 -0.049 0.000 0.291 9 N C -1.458 174.045 175.510 -0.012 0.000 1.083 9 N CA -0.282 52.746 53.050 -0.037 0.000 0.951 9 N CB 0.526 38.977 38.487 -0.061 0.000 1.164 9 N HN 0.128 8.505 8.380 -0.006 0.000 0.480 10 N N -0.810 117.871 118.700 -0.032 0.000 2.647 10 N HA 0.302 5.128 4.740 0.144 0.000 0.266 10 N C -1.465 174.053 175.510 0.014 0.000 1.373 10 N CA -0.439 52.643 53.050 0.053 0.000 0.807 10 N CB 1.282 39.805 38.487 0.060 0.000 1.513 10 N HN 0.027 8.362 8.380 -0.074 0.000 0.505 11 W N -1.034 120.268 121.300 0.003 0.000 2.030 11 W HA 0.161 4.888 4.660 0.111 0.000 0.412 11 W C 0.582 177.112 176.519 0.017 0.000 1.715 11 W CA -1.051 56.329 57.345 0.059 0.000 1.895 11 W CB 0.645 30.147 29.460 0.070 0.000 1.381 11 W HN 0.228 8.683 8.180 0.459 0.000 0.717 12 H N 1.921 121.167 119.070 0.293 0.000 2.923 12 H HA 0.009 4.632 4.556 0.111 0.000 0.251 12 H C -0.729 174.690 175.328 0.151 0.000 1.741 12 H CA 0.370 56.516 56.048 0.163 0.000 1.387 12 H CB -1.008 28.827 29.762 0.121 0.000 1.740 12 H HN 0.169 8.905 8.280 0.759 0.000 0.544 13 D N 2.475 122.984 120.400 0.182 0.000 2.092 13 D HA -0.192 4.518 4.640 0.117 0.000 0.193 13 D C 0.365 176.717 176.300 0.087 0.000 0.994 13 D CA 3.058 57.128 54.000 0.116 0.000 0.828 13 D CB 0.355 41.200 40.800 0.074 0.000 0.963 13 D HN -0.339 8.079 8.370 0.135 0.033 0.450 14 K N -1.175 119.271 120.400 0.077 0.000 2.231 14 K HA 0.123 4.471 4.320 0.046 0.000 0.255 14 K C -0.890 175.752 176.600 0.071 0.000 1.108 14 K CA -0.508 55.813 56.287 0.057 0.000 0.997 14 K CB -0.924 31.598 32.500 0.036 0.000 1.549 14 K HN 0.116 8.410 8.250 0.074 0.000 0.419 15 L N 2.040 123.307 121.223 0.073 0.000 2.624 15 L HA 0.224 4.609 4.340 0.074 0.000 0.222 15 L C 0.224 177.118 176.870 0.040 0.000 1.046 15 L CA 0.490 55.372 54.840 0.070 0.000 0.872 15 L CB 1.604 43.715 42.059 0.087 0.000 1.190 15 L HN -0.120 8.149 8.230 0.066 0.000 0.487 16 T N 2.236 116.809 114.554 0.031 0.000 2.898 16 T HA -0.004 4.355 4.350 0.015 0.000 0.301 16 T C -0.837 173.870 174.700 0.011 0.000 1.049 16 T CA 0.134 62.244 62.100 0.017 0.000 1.095 16 T CB 0.731 69.606 68.868 0.012 0.000 0.976 16 T HN -0.293 7.969 8.240 0.036 0.000 0.539 17 E N 2.554 122.757 120.200 0.004 0.000 2.415 17 E HA -0.100 4.249 4.350 -0.002 0.000 0.260 17 E C 0.470 177.069 176.600 -0.003 0.000 1.016 17 E CA 0.658 57.057 56.400 -0.002 0.000 0.924 17 E CB -0.183 29.512 29.700 -0.009 0.000 0.961 17 E HN 0.229 8.591 8.360 0.003 0.000 0.459 18 T N 1.262 115.814 114.554 -0.003 0.000 2.824 18 T HA -0.174 4.175 4.350 -0.001 0.000 0.238 18 T C 0.472 175.167 174.700 -0.008 0.000 1.067 18 T CA 1.378 63.476 62.100 -0.003 0.000 1.286 18 T CB 0.325 69.192 68.868 -0.001 0.000 0.980 18 T HN 0.137 8.375 8.240 -0.003 0.000 0.414 19 D N 0.306 120.699 120.400 -0.012 0.000 2.513 19 D HA 0.129 4.760 4.640 -0.014 0.000 0.222 19 D C -1.653 174.627 176.300 -0.034 0.000 1.210 19 D CA -0.524 53.466 54.000 -0.017 0.000 0.825 19 D CB -0.103 40.691 40.800 -0.010 0.000 1.037 19 D HN 0.073 8.437 8.370 -0.011 0.000 0.506 20 V N -0.273 119.621 119.914 -0.035 0.000 2.432 20 V HA -0.006 4.079 4.120 -0.060 0.000 0.275 20 V C -0.787 175.269 176.094 -0.063 0.000 1.043 20 V CA 0.042 62.313 62.300 -0.049 0.000 0.925 20 V CB 0.261 32.064 31.823 -0.033 0.000 0.985 20 V HN -0.456 7.644 8.190 -0.025 0.075 0.466 21 Q N 6.316 126.056 119.800 -0.098 0.000 2.553 21 Q HA 0.500 4.793 4.340 -0.078 0.000 0.293 21 Q C -2.154 173.769 176.000 -0.127 0.000 1.038 21 Q CA -1.839 53.895 55.803 -0.114 0.000 0.777 21 Q CB 3.846 32.490 28.738 -0.157 0.000 1.487 21 Q HN 0.030 8.231 8.270 -0.115 0.000 0.426 22 I N -2.017 118.489 120.570 -0.106 0.000 2.934 22 I HA 0.197 4.387 4.170 -0.101 -0.081 0.306 22 I C -1.532 174.535 176.117 -0.084 0.000 1.110 22 I CA -1.978 59.269 61.300 -0.088 0.000 1.019 22 I CB 3.958 41.927 38.000 -0.051 0.000 1.227 22 I HN 0.139 8.295 8.210 -0.090 0.000 0.434 23 D N 0.718 121.078 120.400 -0.065 0.000 2.376 23 D HA -0.103 4.515 4.640 -0.064 -0.017 0.268 23 D C -0.413 175.888 176.300 0.002 0.000 1.252 23 D CA -0.440 53.532 54.000 -0.048 0.000 1.041 23 D CB 1.023 41.794 40.800 -0.048 0.000 1.109 23 D HN -0.159 8.178 8.370 -0.055 0.000 0.552 24 F N -0.518 119.307 119.950 -0.208 0.000 2.259 24 F HA -0.245 4.217 4.527 -0.107 0.000 0.298 24 F C 0.689 176.490 175.800 0.001 0.000 1.088 24 F CA 2.311 60.205 58.000 -0.177 0.000 1.358 24 F CB 0.757 39.528 39.000 -0.381 0.000 1.040 24 F HN -0.302 7.984 8.300 -0.023 0.000 0.505 25 Y N -2.815 117.481 120.300 -0.007 0.000 2.269 25 Y HA -0.025 4.433 4.550 -0.154 0.000 0.294 25 Y C 0.420 176.262 175.900 -0.096 0.000 1.120 25 Y CA 0.186 58.245 58.100 -0.068 0.000 1.159 25 Y CB 0.546 39.022 38.460 0.025 0.000 1.024 25 Y HN -0.273 8.439 8.280 0.041 -0.407 0.532 26 G N -2.388 106.469 108.800 0.096 0.000 2.247 26 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.111 26 G HA3 -0.293 3.672 3.960 0.008 0.000 0.111 26 G C -0.570 174.347 174.900 0.028 0.000 1.045 26 G CA -0.312 44.803 45.100 0.025 0.000 0.715 26 G HN -0.572 8.207 8.290 0.103 -0.427 0.485 27 D N 1.010 121.435 120.400 0.041 0.000 2.267 27 D HA 0.028 4.682 4.640 0.024 0.000 0.258 27 D C -0.443 175.855 176.300 -0.004 0.000 1.207 27 D CA 1.106 55.121 54.000 0.026 0.000 0.954 27 D CB 1.732 42.557 40.800 0.042 0.000 0.975 27 D HN 0.380 9.216 8.370 0.056 -0.432 0.371 28 E N -1.186 119.002 120.200 -0.021 0.000 3.786 28 E HA 0.018 4.430 4.350 -0.058 -0.097 0.367 28 E C -2.071 174.484 176.600 -0.074 0.000 1.072 28 E CA -0.069 56.302 56.400 -0.047 0.000 0.852 28 E CB 1.668 31.348 29.700 -0.034 0.000 1.231 28 E HN -0.157 8.194 8.360 -0.015 0.000 0.510 29 V N 7.444 127.277 119.914 -0.136 0.000 2.417 29 V HA 0.468 4.766 4.120 -0.141 -0.262 0.291 29 V C -1.090 174.868 176.094 -0.226 0.000 1.024 29 V CA -1.350 60.821 62.300 -0.215 0.000 0.861 29 V CB 1.986 33.560 31.823 -0.415 0.000 0.985 29 V HN 0.758 8.747 8.190 -0.142 0.116 0.436 30 T N 0.718 115.183 114.554 -0.148 0.000 2.926 30 T HA 0.738 5.017 4.350 -0.117 0.000 0.289 30 T C -0.973 173.706 174.700 -0.035 0.000 1.054 30 T CA -4.168 57.876 62.100 -0.094 0.000 1.015 30 T CB 1.559 70.400 68.868 -0.044 0.000 1.167 30 T HN 0.702 9.463 8.240 -0.104 -0.583 0.526 31 P HA 0.061 4.571 4.420 0.150 0.000 0.259 31 P C -1.464 175.873 177.300 0.062 0.000 1.307 31 P CA 1.177 64.321 63.100 0.074 0.000 0.768 31 P CB -0.962 30.769 31.700 0.052 0.000 1.199 32 V N -2.211 117.730 119.914 0.045 0.000 3.212 32 V HA -0.002 4.140 4.120 0.036 0.000 0.244 32 V C -0.447 175.677 176.094 0.049 0.000 1.151 32 V CA 0.143 62.465 62.300 0.037 0.000 1.119 32 V CB 1.263 33.098 31.823 0.019 0.000 0.838 32 V HN -0.649 7.405 8.190 0.029 0.153 0.470 33 D N 1.000 121.436 120.400 0.060 0.000 2.193 33 D HA 0.059 4.733 4.640 0.058 0.000 0.244 33 D C -1.236 175.156 176.300 0.154 0.000 1.064 33 D CA -0.983 53.061 54.000 0.073 0.000 0.845 33 D CB 1.006 41.831 40.800 0.042 0.000 1.148 33 D HN -0.592 7.808 8.370 0.049 0.000 0.464 34 D N 1.105 121.576 120.400 0.118 0.000 2.389 34 D HA 0.005 4.713 4.640 0.113 0.000 0.247 34 D C -0.858 175.550 176.300 0.180 0.000 1.128 34 D CA 1.297 55.365 54.000 0.112 0.000 0.884 34 D CB 0.899 41.719 40.800 0.032 0.000 1.194 34 D HN 0.243 8.659 8.370 0.076 0.000 0.441 35 Y N -3.778 116.501 120.300 -0.036 0.000 2.670 35 Y HA 0.432 5.116 4.550 -0.056 -0.167 0.334 35 Y C -2.469 173.394 175.900 -0.062 0.000 1.185 35 Y CA -1.932 56.136 58.100 -0.052 0.000 1.053 35 Y CB 2.945 41.374 38.460 -0.053 0.000 1.298 35 Y HN -0.200 8.017 8.280 -0.105 0.000 0.459 36 V N -0.295 119.576 119.914 -0.071 0.000 2.925 36 V HA 0.299 4.223 4.120 -0.328 0.000 0.311 36 V C -1.786 174.274 176.094 -0.056 0.000 1.104 36 V CA -1.414 60.784 62.300 -0.169 0.000 0.954 36 V CB 4.432 36.176 31.823 -0.130 0.000 1.022 36 V HN 0.903 9.143 8.190 0.084 0.000 0.427 37 I N 3.282 123.803 120.570 -0.081 0.000 2.355 37 I HA 0.448 4.773 4.170 -0.024 -0.169 0.288 37 I C -0.774 175.295 176.117 -0.080 0.000 0.999 37 I CA -0.926 60.352 61.300 -0.036 0.000 1.163 37 I CB 1.360 39.373 38.000 0.021 0.000 1.316 37 I HN 0.371 8.496 8.210 -0.142 0.000 0.454 38 D N 8.784 129.138 120.400 -0.077 0.000 2.500 38 D HA 0.189 4.766 4.640 -0.104 0.000 0.219 38 D C 0.529 176.813 176.300 -0.026 0.000 1.137 38 D CA -0.645 53.326 54.000 -0.048 0.000 0.946 38 D CB -0.701 40.158 40.800 0.098 0.000 1.022 38 D HN 0.549 8.859 8.370 -0.101 0.000 0.518 39 G N 3.511 112.272 108.800 -0.065 0.000 2.160 39 G HA2 -0.393 3.533 3.960 -0.056 0.000 0.251 39 G HA3 -0.393 3.548 3.960 -0.032 0.000 0.251 39 G C -0.326 174.572 174.900 -0.003 0.000 1.008 39 G CA 0.334 45.410 45.100 -0.040 0.000 0.724 39 G HN 0.032 8.261 8.290 -0.102 0.000 0.514 40 G N -4.578 104.221 108.800 -0.002 0.000 2.316 40 G HA2 -0.242 3.726 3.960 0.014 0.000 0.203 40 G HA3 -0.242 3.732 3.960 0.025 0.000 0.203 40 G C -0.602 174.315 174.900 0.028 0.000 0.999 40 G CA -0.437 44.673 45.100 0.017 0.000 0.649 40 G HN -0.021 8.225 8.290 -0.017 0.034 0.489 41 E N 1.887 122.102 120.200 0.025 0.000 2.216 41 E HA 0.266 4.647 4.350 0.051 0.000 0.279 41 E C -1.492 175.086 176.600 -0.036 0.000 0.997 41 E CA -1.204 55.212 56.400 0.027 0.000 0.817 41 E CB 1.559 31.301 29.700 0.070 0.000 1.096 41 E HN -0.556 7.753 8.360 0.020 0.064 0.393 42 I N 2.967 123.527 120.570 -0.017 0.000 2.428 42 I HA -0.005 4.296 4.170 0.041 -0.106 0.289 42 I C -0.939 175.114 176.117 -0.106 0.000 1.019 42 I CA 0.221 61.513 61.300 -0.014 0.000 1.351 42 I CB 0.908 38.895 38.000 -0.023 0.000 1.412 42 I HN 0.385 8.603 8.210 0.013 0.000 0.513 43 I N 4.690 125.189 120.570 -0.118 0.000 2.533 43 I HA 0.295 4.333 4.170 -0.220 0.000 0.290 43 I C -1.258 174.828 176.117 -0.052 0.000 1.056 43 I CA -1.629 59.542 61.300 -0.215 0.000 1.057 43 I CB 3.418 41.126 38.000 -0.487 0.000 1.240 43 I HN 0.920 9.120 8.210 -0.016 0.000 0.423 44 L N 5.563 126.761 121.223 -0.041 0.000 2.543 44 L HA -0.227 4.168 4.340 0.091 0.000 0.285 44 L C 1.476 178.355 176.870 0.014 0.000 1.236 44 L CA 1.384 56.240 54.840 0.026 0.000 0.871 44 L CB 0.046 42.119 42.059 0.024 0.000 1.121 44 L HN 0.520 8.703 8.230 -0.078 0.000 0.501 45 R N 2.474 123.000 120.500 0.043 0.000 2.328 45 R HA -0.259 4.077 4.340 -0.007 0.000 0.207 45 R C 1.402 177.713 176.300 0.017 0.000 1.056 45 R CA 1.563 57.671 56.100 0.013 0.000 1.016 45 R CB -0.610 29.695 30.300 0.007 0.000 0.872 45 R HN 0.106 8.425 8.270 0.082 0.000 0.471 46 E N -3.080 117.138 120.200 0.030 0.000 2.216 46 E HA -0.120 4.252 4.350 0.037 0.000 0.192 46 E C 0.917 177.546 176.600 0.050 0.000 0.988 46 E CA 1.689 58.114 56.400 0.042 0.000 0.834 46 E CB -0.362 29.371 29.700 0.055 0.000 0.772 46 E HN 0.035 8.320 8.360 0.034 0.095 0.479 47 N N -2.184 116.536 118.700 0.034 0.000 2.170 47 N HA 0.101 4.887 4.740 0.077 0.000 0.222 47 N C 0.674 176.198 175.510 0.024 0.000 1.218 47 N CA -0.645 52.431 53.050 0.044 0.000 0.889 47 N CB 0.650 39.156 38.487 0.031 0.000 1.083 47 N HN -0.335 7.911 8.380 0.011 0.141 0.520 48 L N 1.297 122.522 121.223 0.003 0.000 2.093 48 L HA -0.253 4.079 4.340 -0.015 0.000 0.208 48 L C 0.580 177.474 176.870 0.041 0.000 1.085 48 L CA 3.164 58.005 54.840 0.002 0.000 0.755 48 L CB -0.406 41.637 42.059 -0.026 0.000 0.904 48 L HN -0.492 7.554 8.230 0.004 0.186 0.435 49 E N -1.500 118.718 120.200 0.030 0.000 2.118 49 E HA -0.394 3.966 4.350 0.017 0.000 0.195 49 E C 2.555 179.179 176.600 0.039 0.000 0.992 49 E CA 3.347 59.763 56.400 0.028 0.000 0.804 49 E CB -1.065 28.648 29.700 0.022 0.000 0.741 49 E HN 0.287 8.662 8.360 0.025 0.000 0.458 50 R N -0.461 120.073 120.500 0.056 0.000 2.096 50 R HA -0.230 4.132 4.340 0.037 0.000 0.235 50 R C 2.190 178.516 176.300 0.043 0.000 1.127 50 R CA 2.308 58.442 56.100 0.056 0.000 0.968 50 R CB -0.753 29.599 30.300 0.087 0.000 0.861 50 R HN -0.553 7.749 8.270 0.061 0.005 0.440 51 Y N 0.094 120.349 120.300 -0.075 0.000 2.263 51 Y HA -0.243 4.228 4.550 -0.133 0.000 0.292 51 Y C 1.935 177.779 175.900 -0.093 0.000 1.130 51 Y CA 3.739 61.765 58.100 -0.123 0.000 1.179 51 Y CB 0.307 38.656 38.460 -0.186 0.000 0.998 51 Y HN -0.654 7.611 8.280 0.169 0.116 0.532 52 L N -2.635 118.624 121.223 0.060 0.000 2.201 52 L HA -0.233 4.184 4.340 -0.004 -0.080 0.212 52 L C 1.790 178.652 176.870 -0.012 0.000 1.105 52 L CA 2.511 57.354 54.840 0.006 0.000 0.775 52 L CB -0.342 41.717 42.059 -0.001 0.000 0.913 52 L HN 0.455 8.634 8.230 0.090 0.105 0.440 53 R N -1.425 119.065 120.500 -0.017 0.000 2.073 53 R HA -0.195 4.145 4.340 -0.000 0.000 0.229 53 R C 1.473 177.748 176.300 -0.041 0.000 1.120 53 R CA 2.408 58.499 56.100 -0.016 0.000 0.967 53 R CB 0.221 30.517 30.300 -0.007 0.000 0.862 53 R HN -0.417 7.716 8.270 -0.006 0.134 0.436 54 E N -2.640 117.496 120.200 -0.107 0.000 2.127 54 E HA -0.101 4.202 4.350 -0.080 0.000 0.191 54 E C 1.445 177.954 176.600 -0.150 0.000 0.964 54 E CA 1.628 57.944 56.400 -0.141 0.000 0.832 54 E CB 0.712 30.288 29.700 -0.207 0.000 0.790 54 E HN -0.566 7.624 8.360 -0.137 0.087 0.465 55 Q N -1.572 118.084 119.800 -0.239 0.000 2.388 55 Q HA -0.024 4.279 4.340 -0.061 0.000 0.204 55 Q C 0.503 176.521 176.000 0.030 0.000 0.946 55 Q CA 0.776 56.491 55.803 -0.148 0.000 0.880 55 Q CB 1.821 30.351 28.738 -0.347 0.000 0.997 55 Q HN 0.379 8.343 8.270 -0.315 0.117 0.552 56 L N -2.552 118.662 121.223 -0.015 0.000 3.783 56 L HA -0.289 4.100 4.340 -0.033 -0.069 0.409 56 L C -0.128 176.612 176.870 -0.217 0.000 1.223 56 L CA 0.449 55.284 54.840 -0.008 0.000 0.888 56 L CB -1.154 40.997 42.059 0.153 0.000 2.018 56 L HN -0.434 7.760 8.230 -0.060 0.000 0.780 57 G N -3.991 104.687 108.800 -0.203 0.000 2.245 57 G HA2 -0.441 3.587 3.960 -0.195 0.000 0.264 57 G HA3 -0.441 3.207 3.960 -0.521 0.000 0.264 57 G C -0.714 173.907 174.900 -0.465 0.000 0.985 57 G CA 0.688 45.569 45.100 -0.364 0.000 0.625 57 G HN 0.230 8.796 8.290 -0.062 -0.314 0.536 58 F N 1.391 121.234 119.950 -0.179 0.000 2.404 58 F HA 0.030 4.350 4.527 -0.346 0.000 0.354 58 F C -0.786 174.770 175.800 -0.408 0.000 1.122 58 F CA -1.358 56.389 58.000 -0.421 0.000 1.080 58 F CB 1.076 39.573 39.000 -0.838 0.000 1.131 58 F HN -0.918 7.192 8.300 -0.152 0.099 0.471 59 E N 5.479 125.605 120.200 -0.122 0.000 2.001 59 E HA 0.112 4.474 4.350 0.020 0.000 0.279 59 E C -1.004 175.538 176.600 -0.097 0.000 1.045 59 E CA -1.138 55.232 56.400 -0.051 0.000 0.833 59 E CB 0.378 30.084 29.700 0.010 0.000 1.077 59 E HN 0.395 8.702 8.360 -0.088 0.000 0.397 60 F N 5.842 125.843 119.950 0.085 0.000 2.462 60 F HA -0.053 4.498 4.527 0.040 0.000 0.360 60 F C 0.422 176.243 175.800 0.036 0.000 1.134 60 F CA 0.090 58.117 58.000 0.044 0.000 1.148 60 F CB 0.188 39.197 39.000 0.015 0.000 1.147 60 F HN 0.052 8.482 8.300 0.217 0.000 0.550 61 K N 6.285 126.782 120.400 0.163 0.000 2.533 61 K HA 0.184 4.574 4.320 0.116 0.000 0.207 61 K C -0.551 176.107 176.600 0.097 0.000 1.052 61 K CA -1.124 55.230 56.287 0.111 0.000 1.030 61 K CB -1.101 31.442 32.500 0.072 0.000 1.522 61 K HN 0.337 8.665 8.250 0.131 0.000 0.543 62 N N 1.623 120.384 118.700 0.101 0.000 2.326 62 N HA -0.043 4.739 4.740 0.070 0.000 0.239 62 N C 0.881 176.427 175.510 0.061 0.000 1.301 62 N CA 0.280 53.373 53.050 0.073 0.000 0.909 62 N CB 0.878 39.400 38.487 0.058 0.000 1.156 62 N HN -0.251 8.201 8.380 0.119 0.000 0.462 63 A N 0.587 123.439 122.820 0.053 0.000 1.873 63 A HA -0.263 4.086 4.320 0.049 0.000 0.218 63 A C 0.509 178.130 177.584 0.061 0.000 1.193 63 A CA 2.281 54.350 52.037 0.053 0.000 0.629 63 A CB -0.247 18.784 19.000 0.051 0.000 0.826 63 A HN 0.315 8.494 8.150 0.049 0.000 0.447 64 Q N -6.804 113.034 119.800 0.063 0.000 2.452 64 Q HA -0.309 4.182 4.340 0.058 -0.116 0.248 64 Q C -1.435 174.626 176.000 0.101 0.000 0.874 64 Q CA 0.318 56.162 55.803 0.068 0.000 1.208 64 Q CB -1.238 27.538 28.738 0.063 0.000 1.569 64 Q HN 0.129 8.586 8.270 0.057 -0.153 0.579 65 L N -4.427 116.867 121.223 0.118 0.000 3.202 65 L HA 0.311 4.802 4.340 0.251 0.000 0.278 65 L C -0.368 176.656 176.870 0.256 0.000 1.268 65 L CA -1.496 53.454 54.840 0.182 0.000 1.034 65 L CB 0.048 42.158 42.059 0.085 0.000 1.407 65 L HN -0.452 7.789 8.230 0.094 0.046 0.581 66 E N 1.743 122.056 120.200 0.188 0.000 2.053 66 E HA -0.105 4.340 4.350 0.158 0.000 0.297 66 E C -0.387 176.318 176.600 0.175 0.000 1.173 66 E CA -0.142 56.352 56.400 0.155 0.000 1.219 66 E CB -2.174 27.573 29.700 0.079 0.000 1.103 66 E HN 0.145 8.510 8.360 0.137 0.077 0.476 67 H N 3.234 122.353 119.070 0.082 0.000 2.872 67 H HA 0.036 4.648 4.556 0.093 0.000 0.273 67 H C -0.288 175.124 175.328 0.139 0.000 1.205 67 H CA -0.731 55.374 56.048 0.096 0.000 1.342 67 H CB -0.350 29.457 29.762 0.075 0.000 1.469 67 H HN -0.064 8.395 8.280 0.387 0.053 0.487 68 H N 5.085 124.220 119.070 0.110 0.000 2.848 68 H HA -0.116 4.516 4.556 0.126 0.000 0.341 68 H C 0.097 175.533 175.328 0.181 0.000 1.060 68 H CA -0.392 55.725 56.048 0.114 0.000 1.444 68 H CB 1.131 30.916 29.762 0.039 0.000 1.446 68 H HN 0.273 8.683 8.280 0.216 0.000 0.583 69 H N 6.255 125.100 119.070 -0.375 0.000 3.191 69 H HA -0.150 4.382 4.556 -0.040 0.000 0.261 69 H C -1.024 174.264 175.328 -0.068 0.000 1.013 69 H CA 1.025 56.956 56.048 -0.195 0.000 1.457 69 H CB -0.634 29.002 29.762 -0.209 0.000 1.535 69 H HN 0.232 8.281 8.280 -0.384 0.000 0.518 70 H N 8.006 126.883 119.070 -0.321 0.000 3.149 70 H HA 0.030 4.394 4.556 -0.319 0.000 0.334 70 H C -1.028 174.239 175.328 -0.103 0.000 1.000 70 H CA -0.206 55.708 56.048 -0.224 0.000 1.415 70 H CB 1.958 31.698 29.762 -0.037 0.000 1.819 70 H HN 0.392 8.659 8.280 -0.022 0.000 0.486 71 H N 3.722 122.527 119.070 -0.442 0.000 2.395 71 H HA -0.098 4.374 4.556 -0.141 0.000 0.299 71 H C 0.231 175.501 175.328 -0.097 0.000 1.070 71 H CA 1.245 57.159 56.048 -0.223 0.000 1.356 71 H CB 0.765 30.411 29.762 -0.195 0.000 1.401 71 H HN 0.164 8.186 8.280 -0.430 0.000 0.524 72 H N 0.000 118.901 119.070 -0.282 0.000 2.539 72 H HA 0.000 4.496 4.556 -0.099 0.000 0.296 72 H CA 0.000 55.950 56.048 -0.164 0.000 1.023 72 H CB 0.000 29.665 29.762 -0.161 0.000 1.292 72 H HN 0.000 8.034 8.280 -0.410 0.000 0.496