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 1hfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKIPcSQPPQ IEHGTINSSR SSQESYAHGT KLSYTcEGGF RISEENETTc DATA SEQUENCE YMGKWSSPPQ cE 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 E HA 0.000 4.271 4.350 -0.132 0.000 0.291 1 E C 0.000 176.483 176.600 -0.195 0.000 1.382 1 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 1 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 2 K N 2.213 122.423 120.400 -0.317 0.000 2.185 2 K HA 0.162 4.272 4.320 -0.351 0.000 0.271 2 K C 0.408 176.807 176.600 -0.334 0.000 1.013 2 K CA -0.653 55.360 56.287 -0.457 0.000 0.943 2 K CB 0.921 32.814 32.500 -1.012 0.000 0.998 2 K HN 0.019 8.067 8.250 -0.336 0.000 0.468 3 I N -1.955 118.474 120.570 -0.234 0.000 2.607 3 I HA 0.485 4.605 4.170 -0.083 0.000 0.305 3 I C -1.554 174.540 176.117 -0.038 0.000 0.995 3 I CA -3.806 57.426 61.300 -0.113 0.000 1.148 3 I CB 0.902 38.835 38.000 -0.112 0.000 1.323 3 I HN 0.167 8.215 8.210 -0.269 0.000 0.461 4 P HA 0.127 4.622 4.420 0.074 -0.030 0.274 4 P C -0.861 176.451 177.300 0.020 0.000 1.246 4 P CA -0.791 62.339 63.100 0.049 0.000 0.795 4 P CB 1.009 32.745 31.700 0.060 0.000 1.006 5 c N -2.882 115.755 118.600 0.063 0.000 2.407 5 c HA 0.350 5.089 4.570 0.035 -0.148 0.366 5 c C -0.172 174.130 174.090 0.353 0.000 1.213 5 c CA -2.003 54.390 56.329 0.107 0.000 2.011 5 c CB 2.412 44.820 42.510 -0.170 0.000 2.306 5 c HN 0.287 8.469 8.230 0.109 0.114 0.527 6 S N -1.202 114.755 115.700 0.429 0.000 2.776 6 S HA 0.307 5.080 4.470 0.338 -0.101 0.306 6 S C -0.193 174.698 174.600 0.486 0.000 1.114 6 S CA -1.615 56.813 58.200 0.380 0.000 0.973 6 S CB 1.795 65.127 63.200 0.220 0.000 1.250 6 S HN 0.222 8.792 8.310 0.432 0.000 0.549 7 Q N 1.296 121.289 119.800 0.321 0.000 2.658 7 Q HA -0.161 4.373 4.340 0.323 0.000 0.367 7 Q C -1.369 174.586 176.000 -0.075 0.000 1.107 7 Q CA 0.229 56.142 55.803 0.184 0.000 1.128 7 Q CB -1.235 27.556 28.738 0.088 0.000 1.099 7 Q HN -0.015 8.402 8.270 0.245 0.000 0.418 8 P HA 0.047 3.484 4.420 -1.639 0.000 0.271 8 P C -1.708 175.351 177.300 -0.402 0.000 1.233 8 P CA -1.107 61.417 63.100 -0.960 0.000 0.789 8 P CB -0.290 30.689 31.700 -1.202 0.000 0.951 9 P HA -0.069 4.332 4.420 -0.031 0.000 0.274 9 P C -1.347 175.963 177.300 0.017 0.000 1.264 9 P CA -0.111 62.959 63.100 -0.051 0.000 0.795 9 P CB 0.693 32.402 31.700 0.015 0.000 1.064 10 Q N -2.917 116.893 119.800 0.017 0.000 2.375 10 Q HA 0.219 4.612 4.340 0.088 0.000 0.271 10 Q C -0.391 175.593 176.000 -0.027 0.000 1.074 10 Q CA -0.511 55.307 55.803 0.024 0.000 0.808 10 Q CB 2.425 31.160 28.738 -0.005 0.000 1.327 10 Q HN -0.002 8.269 8.270 0.003 0.000 0.441 11 I N -1.247 119.292 120.570 -0.051 0.000 2.493 11 I HA 0.380 4.497 4.170 -0.087 0.000 0.279 11 I C -0.905 175.173 176.117 -0.065 0.000 1.045 11 I CA -0.858 60.378 61.300 -0.107 0.000 1.106 11 I CB 1.137 38.977 38.000 -0.267 0.000 1.216 11 I HN 0.254 8.467 8.210 0.005 0.000 0.459 12 E N 7.816 127.976 120.200 -0.066 0.000 3.254 12 E HA -0.419 3.806 4.350 -0.209 0.000 0.321 12 E C -0.276 176.272 176.600 -0.087 0.000 0.718 12 E CA 1.708 58.029 56.400 -0.132 0.000 1.140 12 E CB -0.223 29.432 29.700 -0.074 0.000 0.764 12 E HN 0.678 9.000 8.360 -0.064 0.000 0.501 13 H N -3.305 115.705 119.070 -0.101 0.000 4.727 13 H HA -0.339 4.087 4.556 -0.216 0.000 0.080 13 H C -0.772 174.406 175.328 -0.251 0.000 0.601 13 H CA 1.973 57.886 56.048 -0.226 0.000 1.018 13 H CB -1.120 28.436 29.762 -0.344 0.000 0.433 13 H HN 0.534 8.612 8.280 -0.336 0.000 0.778 14 G N -3.090 105.682 108.800 -0.046 0.000 2.491 14 G HA2 0.410 4.330 3.960 -0.067 0.000 0.327 14 G HA3 0.410 4.418 3.960 -0.005 -0.050 0.327 14 G C -1.887 173.040 174.900 0.045 0.000 1.189 14 G CA -0.488 44.595 45.100 -0.028 0.000 0.956 14 G HN -0.179 8.015 8.290 -0.002 0.095 0.491 15 T N -2.770 111.849 114.554 0.108 0.000 2.778 15 T HA 0.396 4.874 4.350 0.213 0.000 0.293 15 T C -1.429 173.319 174.700 0.080 0.000 1.144 15 T CA -2.594 59.585 62.100 0.132 0.000 1.010 15 T CB 2.952 71.823 68.868 0.004 0.000 1.325 15 T HN 0.104 8.396 8.240 0.087 0.000 0.515 16 I N -0.177 120.262 120.570 -0.218 0.000 2.823 16 I HA -0.120 3.349 4.170 -1.168 0.000 0.290 16 I C -0.517 175.416 176.117 -0.306 0.000 1.091 16 I CA -0.491 60.426 61.300 -0.639 0.000 1.365 16 I CB 2.050 39.649 38.000 -0.669 0.000 1.427 16 I HN 0.436 8.561 8.210 -0.142 0.000 0.583 17 N N 5.290 123.815 118.700 -0.292 0.000 2.696 17 N HA 0.197 4.869 4.740 -0.113 0.000 0.308 17 N C -0.604 174.831 175.510 -0.126 0.000 1.915 17 N CA -0.356 52.605 53.050 -0.147 0.000 0.906 17 N CB 0.111 38.543 38.487 -0.092 0.000 1.284 17 N HN -0.199 7.939 8.380 -0.403 0.000 0.488 18 S N 0.936 116.557 115.700 -0.131 0.000 2.412 18 S HA 0.055 4.486 4.470 -0.065 0.000 0.223 18 S C -0.254 174.331 174.600 -0.025 0.000 1.048 18 S CA 1.147 59.304 58.200 -0.072 0.000 0.954 18 S CB 0.612 63.771 63.200 -0.067 0.000 0.840 18 S HN -0.010 8.206 8.310 -0.157 0.000 0.503 19 S N -1.468 114.215 115.700 -0.027 0.000 4.703 19 S HA -0.024 4.434 4.470 -0.020 0.000 0.037 19 S C -0.040 174.555 174.600 -0.008 0.000 0.861 19 S CA -0.137 58.055 58.200 -0.013 0.000 0.893 19 S CB -1.135 62.065 63.200 -0.001 0.000 0.338 19 S HN -0.357 7.924 8.310 -0.048 0.000 0.804 20 R N -0.254 120.233 120.500 -0.021 0.000 2.290 20 R HA -0.514 3.806 4.340 -0.033 0.000 0.210 20 R C 0.029 176.333 176.300 0.006 0.000 0.919 20 R CA 2.482 58.571 56.100 -0.017 0.000 0.403 20 R CB -0.877 29.412 30.300 -0.019 0.000 0.576 20 R HN 0.422 8.669 8.270 -0.039 0.000 0.261 21 S N -1.471 114.231 115.700 0.004 0.000 2.718 21 S HA 0.205 4.684 4.470 0.015 0.000 0.294 21 S C -0.481 174.117 174.600 -0.005 0.000 1.157 21 S CA -0.887 57.315 58.200 0.004 0.000 1.121 21 S CB 0.129 63.327 63.200 -0.003 0.000 1.015 21 S HN -0.225 8.068 8.310 -0.003 0.016 0.479 22 S N 5.530 121.225 115.700 -0.008 0.000 3.148 22 S HA 0.148 4.605 4.470 -0.021 0.000 0.246 22 S C -0.210 174.349 174.600 -0.069 0.000 1.041 22 S CA 0.353 58.538 58.200 -0.026 0.000 0.813 22 S CB 0.574 63.771 63.200 -0.005 0.000 0.813 22 S HN 0.582 8.894 8.310 0.004 0.000 0.546 23 Q N 0.357 120.079 119.800 -0.129 0.000 2.814 23 Q HA 0.233 4.480 4.340 -0.156 0.000 0.283 23 Q C -1.202 174.668 176.000 -0.217 0.000 1.071 23 Q CA -0.701 54.965 55.803 -0.229 0.000 0.849 23 Q CB 2.351 30.833 28.738 -0.426 0.000 1.437 23 Q HN -0.053 8.152 8.270 -0.109 0.000 0.492 24 E N -2.106 117.963 120.200 -0.219 0.000 2.306 24 E HA 0.050 4.381 4.350 -0.032 0.000 0.201 24 E C -0.381 176.169 176.600 -0.085 0.000 0.874 24 E CA 0.335 56.679 56.400 -0.093 0.000 0.972 24 E CB 1.449 31.123 29.700 -0.044 0.000 0.957 24 E HN 0.360 8.579 8.360 -0.234 0.000 0.492 25 S N -2.623 112.961 115.700 -0.195 0.000 2.607 25 S HA 0.420 5.108 4.470 0.169 -0.117 0.303 25 S C -1.369 173.021 174.600 -0.349 0.000 1.086 25 S CA -1.799 56.358 58.200 -0.071 0.000 0.995 25 S CB 1.576 64.776 63.200 0.000 0.000 1.084 25 S HN -0.599 7.577 8.310 -0.223 0.000 0.507 26 Y N 0.453 120.831 120.300 0.130 0.000 2.662 26 Y HA 0.443 5.043 4.550 0.084 0.000 0.335 26 Y C -1.117 174.808 175.900 0.041 0.000 1.066 26 Y CA -1.543 56.628 58.100 0.119 0.000 1.116 26 Y CB 3.723 42.347 38.460 0.273 0.000 1.308 26 Y HN 0.606 9.015 8.280 0.402 0.113 0.502 27 A N -1.436 121.468 122.820 0.141 0.000 2.261 27 A HA 0.291 4.648 4.320 0.061 0.000 0.323 27 A C -1.205 176.329 177.584 -0.083 0.000 1.107 27 A CA -1.629 50.409 52.037 0.001 0.000 0.883 27 A CB 2.012 20.939 19.000 -0.121 0.000 1.251 27 A HN 0.395 8.653 8.150 0.181 0.000 0.502 28 H N -3.206 115.822 119.070 -0.071 0.000 2.803 28 H HA -0.380 4.056 4.556 -0.199 0.000 0.330 28 H C 0.958 176.244 175.328 -0.070 0.000 1.057 28 H CA 0.018 55.994 56.048 -0.120 0.000 1.458 28 H CB -0.498 29.196 29.762 -0.113 0.000 1.470 28 H HN 0.040 8.335 8.280 0.025 0.000 0.560 29 G N 6.620 115.371 108.800 -0.080 0.000 2.376 29 G HA2 -0.320 3.640 3.960 0.000 0.000 0.208 29 G HA3 -0.320 3.588 3.960 -0.086 0.000 0.208 29 G C 0.104 174.975 174.900 -0.049 0.000 1.032 29 G CA -0.209 44.857 45.100 -0.056 0.000 0.641 29 G HN 0.227 8.463 8.290 -0.091 0.000 0.503 30 T N 5.310 119.825 114.554 -0.065 0.000 2.781 30 T HA -0.340 4.042 4.350 0.052 0.000 0.270 30 T C -1.551 173.207 174.700 0.098 0.000 1.022 30 T CA 2.733 64.855 62.100 0.037 0.000 1.144 30 T CB 0.487 69.429 68.868 0.123 0.000 1.039 30 T HN -0.487 7.596 8.240 -0.112 0.089 0.494 31 K N 5.053 125.527 120.400 0.124 0.000 2.559 31 K HA 0.489 5.088 4.320 0.200 -0.158 0.249 31 K C -0.731 175.933 176.600 0.107 0.000 0.958 31 K CA -0.962 55.407 56.287 0.138 0.000 0.901 31 K CB 1.363 33.912 32.500 0.082 0.000 1.124 31 K HN -0.003 8.307 8.250 0.099 0.000 0.437 32 L N 3.759 125.043 121.223 0.102 0.000 2.334 32 L HA 0.364 4.677 4.340 -0.045 0.000 0.270 32 L C -1.063 175.763 176.870 -0.075 0.000 1.018 32 L CA -1.459 53.343 54.840 -0.063 0.000 0.811 32 L CB 3.394 45.287 42.059 -0.276 0.000 1.271 32 L HN 0.410 8.767 8.230 0.211 0.000 0.443 33 S N -1.300 114.331 115.700 -0.116 0.000 2.747 33 S HA 0.464 5.050 4.470 0.025 -0.101 0.300 33 S C -1.183 173.319 174.600 -0.163 0.000 1.121 33 S CA -0.374 57.794 58.200 -0.055 0.000 0.995 33 S CB 2.580 65.770 63.200 -0.016 0.000 1.113 33 S HN 0.097 8.326 8.310 -0.135 0.000 0.547 34 Y N -0.716 119.561 120.300 -0.039 0.000 2.598 34 Y HA 0.178 4.685 4.550 -0.072 0.000 0.340 34 Y C -0.526 175.354 175.900 -0.033 0.000 1.038 34 Y CA -0.697 57.373 58.100 -0.050 0.000 1.100 34 Y CB 4.138 42.571 38.460 -0.045 0.000 1.281 34 Y HN 0.130 8.407 8.280 0.145 0.090 0.488 35 T N 0.262 114.935 114.554 0.198 0.000 2.923 35 T HA 0.237 4.639 4.350 0.087 0.000 0.311 35 T C -2.107 172.640 174.700 0.080 0.000 1.183 35 T CA -0.582 61.574 62.100 0.094 0.000 1.020 35 T CB 3.039 71.924 68.868 0.029 0.000 1.165 35 T HN 0.431 8.857 8.240 0.309 0.000 0.482 36 c N 1.699 120.325 118.600 0.042 0.000 2.595 36 c HA 0.403 4.936 4.570 -0.063 0.000 0.338 36 c C -0.724 173.326 174.090 -0.067 0.000 1.219 36 c CA -1.378 54.936 56.329 -0.024 0.000 1.811 36 c CB 2.035 44.571 42.510 0.044 0.000 2.313 36 c HN 0.443 8.705 8.230 0.053 0.000 0.499 37 E N 0.370 120.415 120.200 -0.259 0.000 2.468 37 E HA -0.206 4.072 4.350 -0.119 0.000 0.263 37 E C 0.708 177.342 176.600 0.057 0.000 1.192 37 E CA 0.486 56.770 56.400 -0.194 0.000 1.016 37 E CB 0.688 30.086 29.700 -0.503 0.000 0.980 37 E HN 0.262 8.335 8.360 -0.479 0.000 0.467 38 G N -1.242 107.609 108.800 0.085 0.000 2.778 38 G HA2 -0.203 3.815 3.960 0.096 0.000 0.287 38 G HA3 -0.203 3.806 3.960 0.081 0.000 0.287 38 G C -0.617 174.395 174.900 0.186 0.000 0.747 38 G CA 0.362 45.531 45.100 0.116 0.000 1.961 38 G HN 0.283 8.598 8.290 0.042 0.000 0.539 39 G N 3.481 112.422 108.800 0.235 0.000 2.407 39 G HA2 -0.200 3.802 3.960 0.071 0.000 0.210 39 G HA3 -0.200 3.829 3.960 0.116 0.000 0.210 39 G C -1.281 173.680 174.900 0.102 0.000 1.015 39 G CA -0.153 45.039 45.100 0.152 0.000 0.807 39 G HN -0.213 8.187 8.290 0.230 0.028 0.539 40 F N 0.037 119.972 119.950 -0.025 0.000 2.538 40 F HA 0.391 4.885 4.527 -0.056 0.000 0.325 40 F C -1.050 174.735 175.800 -0.026 0.000 1.066 40 F CA -1.702 56.274 58.000 -0.041 0.000 0.946 40 F CB 2.826 41.797 39.000 -0.048 0.000 1.199 40 F HN -0.644 7.902 8.300 0.410 0.000 0.473 41 R N 0.685 121.245 120.500 0.100 0.000 2.604 41 R HA 0.363 4.741 4.340 0.063 0.000 0.287 41 R C -1.482 174.860 176.300 0.070 0.000 0.970 41 R CA -1.790 54.345 56.100 0.058 0.000 0.946 41 R CB 1.565 31.869 30.300 0.007 0.000 1.127 41 R HN 0.287 8.475 8.270 0.041 0.107 0.473 42 I N 1.312 121.914 120.570 0.054 0.000 2.607 42 I HA 0.441 4.791 4.170 0.042 -0.154 0.305 42 I C -0.195 175.934 176.117 0.021 0.000 0.995 42 I CA -1.870 59.454 61.300 0.040 0.000 1.148 42 I CB 2.873 40.899 38.000 0.044 0.000 1.323 42 I HN 0.252 8.491 8.210 0.049 0.000 0.461 43 S N 7.278 122.983 115.700 0.009 0.000 2.596 43 S HA -0.038 4.434 4.470 0.004 0.000 0.260 43 S C -0.734 173.871 174.600 0.008 0.000 1.336 43 S CA 0.825 59.028 58.200 0.004 0.000 0.993 43 S CB 0.655 63.852 63.200 -0.006 0.000 0.923 43 S HN -0.009 8.302 8.310 0.002 0.000 0.567 44 E N 1.084 121.289 120.200 0.008 0.000 2.739 44 E HA -0.294 4.064 4.350 0.014 0.000 0.278 44 E C 0.288 176.900 176.600 0.019 0.000 0.978 44 E CA 1.521 57.929 56.400 0.013 0.000 0.978 44 E CB 0.099 29.804 29.700 0.010 0.000 0.982 44 E HN -0.051 8.312 8.360 0.005 0.000 0.469 45 E N -1.059 119.155 120.200 0.024 0.000 1.820 45 E HA -0.302 4.069 4.350 0.034 0.000 0.296 45 E C -1.380 175.249 176.600 0.048 0.000 1.702 45 E CA 0.303 56.724 56.400 0.034 0.000 1.076 45 E CB -0.046 29.674 29.700 0.033 0.000 0.745 45 E HN 0.298 8.671 8.360 0.021 0.000 0.333 46 N N 1.538 120.273 118.700 0.059 0.000 3.050 46 N HA -0.108 4.683 4.740 0.085 0.000 0.289 46 N C -1.323 174.265 175.510 0.130 0.000 1.209 46 N CA -0.397 52.709 53.050 0.094 0.000 1.154 46 N CB -0.717 37.828 38.487 0.097 0.000 1.444 46 N HN 0.423 8.834 8.380 0.051 0.000 0.529 47 E N 2.016 122.298 120.200 0.136 0.000 2.390 47 E HA 0.400 4.964 4.350 0.148 -0.125 0.277 47 E C -1.840 174.872 176.600 0.188 0.000 0.939 47 E CA -0.665 55.822 56.400 0.146 0.000 0.769 47 E CB 4.351 34.107 29.700 0.093 0.000 1.251 47 E HN -0.230 8.152 8.360 0.111 0.045 0.450 48 T N 2.716 117.396 114.554 0.210 0.000 2.893 48 T HA 0.394 4.887 4.350 0.238 0.000 0.293 48 T C -2.026 172.874 174.700 0.333 0.000 1.027 48 T CA -1.309 60.955 62.100 0.273 0.000 0.988 48 T CB 2.094 71.157 68.868 0.326 0.000 1.043 48 T HN 0.819 9.154 8.240 0.159 0.000 0.461 49 T N 7.939 122.694 114.554 0.336 0.000 2.924 49 T HA 0.648 5.332 4.350 0.278 -0.166 0.291 49 T C -2.054 172.708 174.700 0.103 0.000 1.045 49 T CA -0.942 61.302 62.100 0.240 0.000 1.015 49 T CB 3.033 71.972 68.868 0.118 0.000 1.103 49 T HN 0.026 8.441 8.240 0.291 0.000 0.496 50 c N 3.879 122.315 118.600 -0.273 0.000 2.382 50 c HA 0.803 5.171 4.570 -0.644 -0.184 0.327 50 c C -1.817 172.148 174.090 -0.208 0.000 1.250 50 c CA -2.767 53.171 56.329 -0.652 0.000 1.707 50 c CB 1.163 42.856 42.510 -1.362 0.000 2.272 50 c HN 0.257 8.377 8.230 -0.183 0.000 0.506 51 Y N 7.554 127.692 120.300 -0.271 0.000 2.442 51 Y HA 0.263 4.759 4.550 -0.091 0.000 0.344 51 Y C -1.306 174.514 175.900 -0.133 0.000 0.976 51 Y CA -2.027 55.994 58.100 -0.132 0.000 1.040 51 Y CB 2.745 41.158 38.460 -0.078 0.000 1.228 51 Y HN 1.017 9.187 8.280 -0.184 0.000 0.451 52 M N 4.616 123.726 119.600 -0.818 0.000 2.915 52 M HA -0.410 3.796 4.480 -0.458 0.000 0.168 52 M C 0.078 176.148 176.300 -0.382 0.000 1.252 52 M CA 0.957 55.859 55.300 -0.664 0.000 0.737 52 M CB -3.171 28.858 32.600 -0.952 0.000 1.219 52 M HN 0.730 8.609 8.290 -0.684 0.000 0.737 53 G N -2.465 106.174 108.800 -0.269 0.000 2.402 53 G HA2 -0.367 3.537 3.960 -0.183 0.000 0.300 53 G HA3 -0.367 3.593 3.960 -0.115 -0.069 0.300 53 G C -1.103 173.698 174.900 -0.164 0.000 0.987 53 G CA 0.803 45.793 45.100 -0.183 0.000 0.881 53 G HN 0.024 8.166 8.290 -0.247 0.000 0.512 54 K N -2.274 117.981 120.400 -0.242 0.000 2.477 54 K HA 0.352 4.686 4.320 0.024 0.000 0.255 54 K C -1.877 174.584 176.600 -0.231 0.000 0.952 54 K CA -1.993 54.236 56.287 -0.096 0.000 0.826 54 K CB 3.006 35.514 32.500 0.014 0.000 1.331 54 K HN 0.011 7.924 8.250 -0.313 0.149 0.437 55 W N 0.345 121.688 121.300 0.071 0.000 2.492 55 W HA 0.618 5.477 4.660 0.071 -0.157 0.373 55 W C 0.158 176.725 176.519 0.080 0.000 1.323 55 W CA -0.769 56.617 57.345 0.068 0.000 1.406 55 W CB 2.240 31.727 29.460 0.044 0.000 1.398 55 W HN 0.111 8.496 8.180 0.342 0.000 0.671 56 S N -0.150 115.751 115.700 0.336 0.000 2.509 56 S HA 0.225 4.787 4.470 0.154 0.000 0.297 56 S C 0.195 174.892 174.600 0.162 0.000 1.118 56 S CA -1.643 56.672 58.200 0.193 0.000 1.074 56 S CB 1.419 64.705 63.200 0.142 0.000 1.038 56 S HN -0.062 8.519 8.310 0.453 0.000 0.498 57 S N 6.883 122.643 115.700 0.100 0.000 3.602 57 S HA -0.111 4.390 4.470 0.050 0.000 0.408 57 S C -1.589 173.028 174.600 0.028 0.000 0.779 57 S CA -0.201 58.031 58.200 0.054 0.000 1.992 57 S CB -0.755 62.465 63.200 0.033 0.000 1.120 57 S HN 0.477 8.841 8.310 0.090 0.000 0.624 58 P HA 0.246 4.669 4.420 0.004 0.000 0.270 58 P C -2.298 174.901 177.300 -0.169 0.000 1.223 58 P CA -1.122 61.921 63.100 -0.096 0.000 0.785 58 P CB -0.237 31.332 31.700 -0.218 0.000 0.923 59 P HA 0.047 4.415 4.420 -0.086 0.000 0.274 59 P C -1.795 175.378 177.300 -0.210 0.000 1.260 59 P CA -0.398 62.611 63.100 -0.150 0.000 0.793 59 P CB 1.345 32.991 31.700 -0.089 0.000 1.048 60 Q N -1.938 117.794 119.800 -0.114 0.000 2.458 60 Q HA 0.228 4.489 4.340 -0.131 0.000 0.282 60 Q C -1.824 174.162 176.000 -0.023 0.000 1.106 60 Q CA -1.288 54.466 55.803 -0.082 0.000 0.814 60 Q CB 3.436 32.151 28.738 -0.038 0.000 1.425 60 Q HN -0.210 8.017 8.270 -0.071 0.000 0.437 61 c N 2.490 121.106 118.600 0.027 0.000 2.295 61 c HA 0.665 5.427 4.570 0.087 -0.140 0.331 61 c C -0.261 173.906 174.090 0.129 0.000 1.280 61 c CA -1.297 55.094 56.329 0.103 0.000 1.746 61 c CB -0.683 41.908 42.510 0.136 0.000 2.328 61 c HN 0.673 8.922 8.230 0.031 0.000 0.521 62 E N 0.000 120.254 120.200 0.090 0.000 0.000 62 E HA 0.000 4.348 4.350 -0.003 0.000 0.000 62 E CA 0.000 56.403 56.400 0.004 0.000 0.000 62 E CB 0.000 29.692 29.700 -0.013 0.000 0.000 62 E HN 0.000 8.412 8.360 0.086 0.000 0.000