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 1ng7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGPLQYKDLK IDIKTSPPPE CINDLLQAVD SQEVRDYCEK KGWIVNITSQ DATA SEQUENCE VQTERNINRA 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 G N 1.503 110.313 108.800 0.017 0.000 2.378 2 G HA2 0.499 4.489 3.960 0.049 0.000 0.306 2 G HA3 0.499 4.478 3.960 0.031 0.000 0.306 2 G C -2.281 172.662 174.900 0.071 0.000 1.413 2 G CA -0.427 44.699 45.100 0.043 0.000 1.123 2 G HN 0.513 8.816 8.290 0.022 0.000 0.587 3 P HA 0.034 4.490 4.420 0.060 0.000 0.216 3 P C -0.529 176.816 177.300 0.075 0.000 1.156 3 P CA 0.246 63.399 63.100 0.088 0.000 0.855 3 P CB 0.863 32.625 31.700 0.103 0.000 0.786 4 L N -3.397 117.891 121.223 0.108 0.000 2.485 4 L HA 0.203 4.574 4.340 0.052 0.000 0.245 4 L C -0.389 176.547 176.870 0.110 0.000 1.137 4 L CA -1.287 53.597 54.840 0.074 0.000 0.954 4 L CB 1.845 43.922 42.059 0.030 0.000 1.560 4 L HN -0.881 7.458 8.230 0.181 0.000 0.403 5 Q N 0.244 120.090 119.800 0.077 0.000 2.308 5 Q HA -0.331 4.056 4.340 0.079 0.000 0.209 5 Q C -0.374 175.732 176.000 0.176 0.000 0.985 5 Q CA 1.314 57.172 55.803 0.090 0.000 0.881 5 Q CB 0.080 28.849 28.738 0.052 0.000 0.917 5 Q HN 0.276 8.574 8.270 0.047 0.000 0.443 6 Y N -2.576 117.725 120.300 0.002 0.000 2.845 6 Y HA -0.385 4.167 4.550 0.003 0.000 0.144 6 Y C -1.858 174.044 175.900 0.002 0.000 1.742 6 Y CA 0.925 59.027 58.100 0.003 0.000 1.074 6 Y CB -0.909 37.553 38.460 0.002 0.000 1.682 6 Y HN -0.396 7.898 8.280 0.107 0.051 0.320 7 K N 2.738 123.205 120.400 0.113 0.000 2.522 7 K HA 0.140 4.563 4.320 0.172 0.000 0.270 7 K C -1.559 175.059 176.600 0.030 0.000 0.926 7 K CA -1.423 54.929 56.287 0.108 0.000 0.730 7 K CB 1.798 34.349 32.500 0.086 0.000 1.418 7 K HN -0.556 7.681 8.250 -0.022 0.000 0.337 8 D N 1.192 121.610 120.400 0.030 0.000 2.406 8 D HA -0.021 4.623 4.640 0.007 0.000 0.234 8 D C 0.256 176.552 176.300 -0.008 0.000 1.196 8 D CA 0.635 54.640 54.000 0.009 0.000 0.881 8 D CB 0.401 41.209 40.800 0.013 0.000 1.205 8 D HN -0.365 8.029 8.370 0.041 0.000 0.453 9 L N -2.152 119.062 121.223 -0.014 0.000 2.452 9 L HA 0.124 4.445 4.340 -0.031 0.000 0.267 9 L C -0.162 176.700 176.870 -0.014 0.000 1.188 9 L CA 0.808 55.636 54.840 -0.021 0.000 0.821 9 L CB 0.520 42.567 42.059 -0.020 0.000 1.102 9 L HN 0.053 8.276 8.230 -0.011 0.000 0.470 10 K N 2.055 122.445 120.400 -0.016 0.000 3.257 10 K HA 0.113 4.427 4.320 -0.010 0.000 0.196 10 K C -1.219 175.372 176.600 -0.015 0.000 1.089 10 K CA 0.013 56.292 56.287 -0.012 0.000 0.959 10 K CB 0.027 32.522 32.500 -0.008 0.000 0.719 10 K HN 0.090 8.327 8.250 -0.021 0.000 0.446 11 I N -5.328 115.231 120.570 -0.018 0.000 4.630 11 I HA 0.198 4.356 4.170 -0.019 0.000 0.188 11 I C -0.672 175.432 176.117 -0.022 0.000 0.920 11 I CA -1.005 60.283 61.300 -0.020 0.000 1.706 11 I CB 1.725 39.711 38.000 -0.023 0.000 1.234 11 I HN -0.530 7.669 8.210 -0.019 0.000 0.390 12 D N -1.273 119.110 120.400 -0.028 0.000 1.831 12 D HA -0.071 4.551 4.640 -0.030 0.000 0.046 12 D C -0.397 175.878 176.300 -0.043 0.000 1.453 12 D CA 0.312 54.293 54.000 -0.032 0.000 0.622 12 D CB 0.769 41.553 40.800 -0.027 0.000 3.230 12 D HN 0.035 8.387 8.370 -0.030 0.000 0.191 13 I N 2.394 122.937 120.570 -0.045 0.000 2.330 13 I HA 0.107 4.233 4.170 -0.073 0.000 0.286 13 I C -0.492 175.590 176.117 -0.059 0.000 1.025 13 I CA 0.738 62.002 61.300 -0.059 0.000 1.197 13 I CB 0.154 38.122 38.000 -0.053 0.000 1.358 13 I HN 0.053 8.241 8.210 -0.038 0.000 0.467 14 K N 4.087 124.444 120.400 -0.072 0.000 3.007 14 K HA 0.044 4.327 4.320 -0.062 0.000 0.285 14 K C -1.439 175.119 176.600 -0.069 0.000 2.911 14 K CA 0.378 56.628 56.287 -0.062 0.000 1.590 14 K CB 1.266 33.742 32.500 -0.041 0.000 3.131 14 K HN 0.594 8.791 8.250 -0.087 0.000 0.338 15 T N -0.229 114.297 114.554 -0.047 0.000 2.788 15 T HA 0.407 4.931 4.350 -0.021 -0.186 0.296 15 T C 0.226 174.915 174.700 -0.018 0.000 1.009 15 T CA -0.995 61.092 62.100 -0.022 0.000 0.949 15 T CB 1.536 70.405 68.868 0.001 0.000 0.946 15 T HN -0.277 7.939 8.240 -0.040 0.000 0.453 16 S N 6.846 122.528 115.700 -0.030 0.000 2.118 16 S HA 0.025 4.473 4.470 -0.036 0.000 0.160 16 S C -0.935 173.709 174.600 0.074 0.000 1.407 16 S CA 1.439 59.639 58.200 0.000 0.000 2.425 16 S CB -1.230 61.943 63.200 -0.046 0.000 0.270 16 S HN 0.469 8.647 8.310 -0.078 0.085 0.349 17 P HA 0.461 5.083 4.420 0.336 0.000 0.279 17 P C -2.292 175.105 177.300 0.162 0.000 1.819 17 P CA -1.792 61.455 63.100 0.244 0.000 1.258 17 P CB -0.488 31.372 31.700 0.268 0.000 1.656 18 P HA -0.023 4.434 4.420 0.060 0.000 0.218 18 P C -1.220 176.125 177.300 0.075 0.000 1.148 18 P CA 1.577 64.714 63.100 0.062 0.000 0.822 18 P CB -1.890 29.827 31.700 0.029 0.000 0.784 19 P HA 0.162 4.622 4.420 0.067 0.000 0.249 19 P C -1.128 176.279 177.300 0.177 0.000 1.737 19 P CA -0.985 62.172 63.100 0.095 0.000 1.128 19 P CB -1.964 29.765 31.700 0.048 0.000 1.942 20 E N 0.079 120.360 120.200 0.134 0.000 3.603 20 E HA -0.211 4.271 4.350 0.151 -0.041 0.281 20 E C 0.729 177.405 176.600 0.128 0.000 1.407 20 E CA 0.574 57.051 56.400 0.129 0.000 1.463 20 E CB -2.838 26.906 29.700 0.074 0.000 1.211 20 E HN 0.530 8.906 8.360 0.096 0.042 0.440 21 C N -1.475 117.949 119.300 0.206 0.000 2.485 21 C HA -0.152 4.373 4.460 0.109 0.000 0.278 21 C C 0.404 175.449 174.990 0.091 0.000 1.356 21 C CA 1.704 60.822 59.018 0.167 0.000 1.747 21 C CB 0.220 28.105 27.740 0.241 0.000 2.001 21 C HN 0.838 9.181 8.230 0.316 0.077 0.501 22 I N -0.835 119.755 120.570 0.033 0.000 2.206 22 I HA -0.239 3.852 4.170 -0.132 0.000 0.239 22 I C 1.328 177.392 176.117 -0.087 0.000 1.078 22 I CA 1.049 62.261 61.300 -0.147 0.000 1.367 22 I CB -0.354 37.370 38.000 -0.459 0.000 1.078 22 I HN 0.057 8.343 8.210 0.127 0.000 0.413 23 N N 0.427 119.093 118.700 -0.057 0.000 2.058 23 N HA -0.376 4.334 4.740 -0.050 0.000 0.191 23 N C 1.315 176.818 175.510 -0.012 0.000 1.037 23 N CA 3.441 56.471 53.050 -0.033 0.000 0.848 23 N CB -1.224 37.257 38.487 -0.009 0.000 1.021 23 N HN 0.126 8.481 8.380 -0.043 0.000 0.422 24 D N -0.993 119.413 120.400 0.009 0.000 2.271 24 D HA -0.218 4.428 4.640 0.009 0.000 0.207 24 D C 0.925 177.226 176.300 0.002 0.000 0.983 24 D CA 2.446 56.453 54.000 0.012 0.000 0.878 24 D CB -0.526 40.291 40.800 0.028 0.000 0.920 24 D HN -0.611 7.774 8.370 0.025 0.000 0.479 25 L N -2.017 119.202 121.223 -0.008 0.000 2.116 25 L HA 0.063 4.397 4.340 -0.010 0.000 0.200 25 L C 1.465 178.316 176.870 -0.032 0.000 1.084 25 L CA 2.425 57.254 54.840 -0.019 0.000 0.766 25 L CB 0.488 42.530 42.059 -0.028 0.000 0.930 25 L HN -0.877 7.233 8.230 -0.010 0.114 0.453 26 L N -1.759 119.435 121.223 -0.048 0.000 2.549 26 L HA -0.177 4.132 4.340 -0.052 0.000 0.229 26 L C 1.587 178.436 176.870 -0.036 0.000 1.158 26 L CA 1.863 56.672 54.840 -0.052 0.000 0.842 26 L CB -0.251 41.763 42.059 -0.074 0.000 0.952 26 L HN 0.760 8.818 8.230 -0.059 0.137 0.452 27 Q N -2.053 117.731 119.800 -0.027 0.000 2.500 27 Q HA -0.227 4.102 4.340 -0.020 0.000 0.213 27 Q C 1.150 177.141 176.000 -0.016 0.000 0.974 27 Q CA 2.081 57.873 55.803 -0.018 0.000 0.918 27 Q CB -0.126 28.605 28.738 -0.011 0.000 0.980 27 Q HN 0.543 8.643 8.270 -0.026 0.155 0.505 28 A N -2.373 120.436 122.820 -0.018 0.000 2.211 28 A HA 0.147 4.459 4.320 -0.013 0.000 0.208 28 A C -0.100 177.472 177.584 -0.019 0.000 1.250 28 A CA 0.646 52.673 52.037 -0.015 0.000 0.935 28 A CB 1.393 20.385 19.000 -0.013 0.000 0.982 28 A HN -0.216 7.729 8.150 -0.022 0.191 0.490 29 V N -2.139 117.760 119.914 -0.025 0.000 3.376 29 V HA 0.181 4.287 4.120 -0.023 0.000 0.313 29 V C -1.378 174.699 176.094 -0.028 0.000 1.393 29 V CA -1.030 61.254 62.300 -0.027 0.000 1.125 29 V CB 0.967 32.770 31.823 -0.034 0.000 1.037 29 V HN -0.658 7.412 8.190 -0.030 0.102 0.440 30 D N 1.689 122.073 120.400 -0.026 0.000 3.845 30 D HA -0.247 4.380 4.640 -0.023 0.000 0.227 30 D C -1.377 174.905 176.300 -0.030 0.000 1.092 30 D CA 1.891 55.876 54.000 -0.025 0.000 1.148 30 D CB -0.960 39.828 40.800 -0.020 0.000 0.803 30 D HN -0.538 7.753 8.370 -0.025 0.065 0.395 31 S N 1.413 117.092 115.700 -0.034 0.000 2.835 31 S HA 0.106 4.556 4.470 -0.033 0.000 0.140 31 S C 0.052 174.628 174.600 -0.039 0.000 1.131 31 S CA 0.366 58.542 58.200 -0.039 0.000 1.110 31 S CB 0.483 63.652 63.200 -0.052 0.000 1.683 31 S HN -0.040 8.249 8.310 -0.035 0.000 0.473 32 Q N 3.321 123.104 119.800 -0.028 0.000 2.325 32 Q HA -0.510 3.812 4.340 -0.029 0.000 0.211 32 Q C 0.940 176.932 176.000 -0.014 0.000 0.988 32 Q CA 3.599 59.388 55.803 -0.023 0.000 0.887 32 Q CB -0.138 28.590 28.738 -0.016 0.000 0.915 32 Q HN 0.678 8.933 8.270 -0.024 0.000 0.440 33 E N -2.022 118.169 120.200 -0.014 0.000 2.204 33 E HA -0.274 4.089 4.350 0.022 0.000 0.195 33 E C 1.674 178.286 176.600 0.020 0.000 0.990 33 E CA 2.683 59.086 56.400 0.005 0.000 0.821 33 E CB -0.545 29.147 29.700 -0.012 0.000 0.750 33 E HN 0.263 8.552 8.360 -0.022 0.058 0.477 34 V N -1.087 118.806 119.914 -0.036 0.000 2.535 34 V HA -0.224 3.791 4.120 -0.174 0.000 0.246 34 V C 1.578 177.671 176.094 -0.001 0.000 1.045 34 V CA 3.048 65.296 62.300 -0.086 0.000 1.058 34 V CB -0.005 31.731 31.823 -0.144 0.000 0.689 34 V HN 0.659 8.655 8.190 -0.048 0.165 0.461 35 R N 0.569 121.043 120.500 -0.043 0.000 2.075 35 R HA -0.246 4.000 4.340 -0.157 0.000 0.226 35 R C 1.664 177.932 176.300 -0.054 0.000 1.114 35 R CA 4.264 60.314 56.100 -0.083 0.000 0.972 35 R CB -0.201 30.056 30.300 -0.072 0.000 0.869 35 R HN -0.708 7.453 8.270 -0.045 0.082 0.437 36 D N -0.934 119.458 120.400 -0.013 0.000 2.221 36 D HA -0.230 4.551 4.640 -0.027 -0.156 0.204 36 D C 1.425 177.721 176.300 -0.005 0.000 0.982 36 D CA 3.130 57.125 54.000 -0.009 0.000 0.857 36 D CB 0.008 40.813 40.800 0.009 0.000 0.934 36 D HN 0.609 8.830 8.370 -0.008 0.144 0.475 37 Y N -1.701 118.534 120.300 -0.109 0.000 2.176 37 Y HA -0.192 4.325 4.550 -0.055 0.000 0.291 37 Y C 1.101 176.905 175.900 -0.159 0.000 1.122 37 Y CA 1.993 60.032 58.100 -0.101 0.000 1.128 37 Y CB 0.516 38.911 38.460 -0.108 0.000 1.005 37 Y HN -0.907 7.391 8.280 0.149 0.072 0.509 38 C N 0.136 119.302 119.300 -0.223 0.000 2.398 38 C HA -0.622 3.174 4.460 -1.107 0.000 0.276 38 C C 1.827 176.542 174.990 -0.459 0.000 1.222 38 C CA 4.696 63.261 59.018 -0.755 0.000 1.746 38 C CB -0.085 27.198 27.740 -0.763 0.000 2.039 38 C HN 0.679 8.794 8.230 0.131 0.193 0.470 39 E N -2.270 117.796 120.200 -0.223 0.000 2.478 39 E HA -0.251 4.201 4.350 0.023 -0.088 0.198 39 E C 1.357 177.916 176.600 -0.069 0.000 1.046 39 E CA 2.189 58.550 56.400 -0.065 0.000 0.870 39 E CB -1.126 28.545 29.700 -0.048 0.000 0.818 39 E HN 0.688 8.813 8.360 -0.201 0.115 0.527 40 K N -0.808 119.493 120.400 -0.164 0.000 2.211 40 K HA -0.144 4.127 4.320 -0.083 0.000 0.201 40 K C 1.237 177.740 176.600 -0.162 0.000 1.052 40 K CA 2.031 58.228 56.287 -0.151 0.000 0.973 40 K CB 0.229 32.618 32.500 -0.185 0.000 0.766 40 K HN -0.153 7.781 8.250 -0.259 0.160 0.466 41 K N -2.540 117.707 120.400 -0.256 0.000 1.984 41 K HA -0.110 4.124 4.320 -0.144 0.000 0.209 41 K C 1.085 177.747 176.600 0.104 0.000 1.046 41 K CA 0.255 56.495 56.287 -0.078 0.000 0.934 41 K CB 0.639 33.224 32.500 0.140 0.000 0.717 41 K HN 0.321 8.085 8.250 -0.415 0.236 0.438 42 G N -4.282 104.700 108.800 0.303 0.000 2.491 42 G HA2 -0.073 3.967 3.960 0.134 0.000 0.232 42 G HA3 -0.073 3.930 3.960 0.072 0.000 0.232 42 G C -1.409 173.661 174.900 0.283 0.000 1.609 42 G CA -0.162 45.058 45.100 0.199 0.000 0.880 42 G HN 0.220 8.671 8.290 0.451 0.110 0.515 43 W N -0.514 120.754 121.300 -0.055 0.000 3.638 43 W HA 0.368 5.141 4.660 -0.025 -0.129 0.226 43 W C -0.075 176.429 176.519 -0.025 0.000 1.065 43 W CA -1.463 55.865 57.345 -0.028 0.000 1.751 43 W CB 1.834 31.288 29.460 -0.009 0.000 0.873 43 W HN -0.469 8.054 8.180 0.571 0.000 0.786 44 I N -7.126 113.590 120.570 0.243 0.000 5.504 44 I HA -0.330 3.865 4.170 0.042 0.000 0.127 44 I C -0.820 175.332 176.117 0.058 0.000 1.813 44 I CA 0.603 61.956 61.300 0.089 0.000 2.037 44 I CB -1.575 36.469 38.000 0.074 0.000 3.351 44 I HN -0.789 7.575 8.210 0.256 0.000 0.169 45 V N -2.529 117.430 119.914 0.075 0.000 2.938 45 V HA -0.344 3.823 4.120 0.079 0.000 0.284 45 V C -0.940 175.156 176.094 0.004 0.000 1.027 45 V CA 1.781 64.104 62.300 0.039 0.000 1.208 45 V CB -1.071 30.734 31.823 -0.030 0.000 0.806 45 V HN -0.024 8.192 8.190 0.139 0.058 0.445 46 N N 6.464 125.174 118.700 0.016 0.000 2.508 46 N HA -0.024 4.715 4.740 -0.002 0.000 0.304 46 N C -1.495 174.020 175.510 0.008 0.000 0.698 46 N CA 0.625 53.678 53.050 0.004 0.000 0.794 46 N CB 1.404 39.890 38.487 -0.002 0.000 2.379 46 N HN -0.226 8.172 8.380 0.030 0.000 1.282 47 I N -1.466 119.110 120.570 0.011 0.000 3.176 47 I HA 0.119 4.294 4.170 0.009 0.000 0.311 47 I C -2.205 173.914 176.117 0.003 0.000 1.373 47 I CA 0.032 61.337 61.300 0.007 0.000 0.938 47 I CB 1.655 39.657 38.000 0.003 0.000 1.322 47 I HN -0.448 7.770 8.210 0.013 0.000 0.499 48 T N 2.013 116.564 114.554 -0.004 0.000 3.448 48 T HA 0.431 4.770 4.350 -0.018 0.000 0.271 48 T C -0.652 174.023 174.700 -0.041 0.000 1.002 48 T CA 0.202 62.292 62.100 -0.018 0.000 0.995 48 T CB 0.025 68.888 68.868 -0.009 0.000 1.153 48 T HN 0.021 8.260 8.240 -0.001 0.000 0.510 49 S N 0.853 116.528 115.700 -0.042 0.000 3.200 49 S HA 0.159 4.573 4.470 -0.094 0.000 0.209 49 S C -0.386 174.156 174.600 -0.097 0.000 0.869 49 S CA 0.539 58.701 58.200 -0.064 0.000 0.820 49 S CB 0.752 63.946 63.200 -0.009 0.000 0.834 49 S HN -0.366 7.928 8.310 -0.027 0.000 0.622 50 Q N 2.407 122.179 119.800 -0.047 0.000 2.409 50 Q HA 0.017 4.326 4.340 -0.052 0.000 0.240 50 Q C -0.928 175.042 176.000 -0.049 0.000 1.226 50 Q CA 0.057 55.834 55.803 -0.042 0.000 0.895 50 Q CB -0.125 28.608 28.738 -0.008 0.000 1.491 50 Q HN 0.101 8.357 8.270 -0.023 0.000 0.509 51 V N 3.888 123.754 119.914 -0.078 0.000 2.769 51 V HA 0.254 4.351 4.120 -0.039 0.000 0.312 51 V C -1.153 174.913 176.094 -0.047 0.000 1.058 51 V CA -1.190 61.075 62.300 -0.059 0.000 0.952 51 V CB 1.835 33.611 31.823 -0.079 0.000 1.019 51 V HN -0.228 7.889 8.190 -0.121 0.000 0.445 52 Q N 5.137 124.920 119.800 -0.030 0.000 2.337 52 Q HA 0.234 4.561 4.340 -0.021 0.000 0.264 52 Q C -1.110 174.879 176.000 -0.018 0.000 1.007 52 Q CA -0.745 55.046 55.803 -0.020 0.000 0.727 52 Q CB 1.237 29.968 28.738 -0.012 0.000 1.256 52 Q HN 0.157 8.412 8.270 -0.025 0.000 0.467 53 T N 0.540 115.083 114.554 -0.019 0.000 2.922 53 T HA 0.192 4.533 4.350 -0.016 0.000 0.285 53 T C 0.258 174.952 174.700 -0.010 0.000 1.005 53 T CA -0.930 61.160 62.100 -0.016 0.000 1.061 53 T CB 1.295 70.152 68.868 -0.019 0.000 1.007 53 T HN 0.034 8.261 8.240 -0.021 0.000 0.502 54 E N 1.021 121.215 120.200 -0.010 0.000 2.415 54 E HA -0.075 4.272 4.350 -0.005 0.000 0.197 54 E C 0.386 176.982 176.600 -0.006 0.000 1.007 54 E CA 0.369 56.764 56.400 -0.007 0.000 0.890 54 E CB 0.500 30.195 29.700 -0.008 0.000 0.891 54 E HN 0.316 8.669 8.360 -0.011 0.000 0.496 55 R N 0.586 121.082 120.500 -0.008 0.000 2.937 55 R HA 0.189 4.526 4.340 -0.005 0.000 0.264 55 R C -0.388 175.909 176.300 -0.005 0.000 1.334 55 R CA -1.118 54.978 56.100 -0.006 0.000 1.516 55 R CB -1.465 28.830 30.300 -0.008 0.000 1.187 55 R HN -0.161 8.103 8.270 -0.010 0.000 0.609 56 N N 1.258 119.957 118.700 -0.002 0.000 2.267 56 N HA -0.176 4.564 4.740 0.000 0.000 0.226 56 N C 0.037 175.547 175.510 0.001 0.000 1.314 56 N CA 0.575 53.625 53.050 0.001 0.000 0.887 56 N CB 0.994 39.483 38.487 0.003 0.000 1.120 56 N HN -0.168 8.210 8.380 -0.002 0.000 0.440 57 I N -1.527 119.045 120.570 0.003 0.000 4.624 57 I HA -0.096 4.075 4.170 0.002 0.000 0.327 57 I C -0.157 175.964 176.117 0.006 0.000 1.295 57 I CA 0.738 62.040 61.300 0.003 0.000 1.267 57 I CB 0.531 38.533 38.000 0.003 0.000 1.249 57 I HN 0.149 8.363 8.210 0.006 0.000 0.440 58 N N 0.506 119.211 118.700 0.008 0.000 2.242 58 N HA -0.227 4.519 4.740 0.010 0.000 0.191 58 N C 0.861 176.375 175.510 0.006 0.000 1.005 58 N CA 2.167 55.223 53.050 0.009 0.000 0.877 58 N CB -0.331 38.163 38.487 0.011 0.000 0.983 58 N HN -0.073 8.312 8.380 0.009 0.000 0.439 59 R N -2.791 117.712 120.500 0.005 0.000 2.302 59 R HA 0.083 4.425 4.340 0.004 0.000 0.187 59 R C -0.715 175.587 176.300 0.002 0.000 0.904 59 R CA 0.714 56.816 56.100 0.004 0.000 1.105 59 R CB 1.125 31.427 30.300 0.003 0.000 1.239 59 R HN -0.319 7.917 8.270 0.005 0.036 0.620 60 A N 0.000 122.821 122.820 0.002 0.000 2.254 60 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 60 A CA 0.000 52.037 52.037 0.000 0.000 0.836 60 A CB 0.000 19.000 19.000 0.000 0.000 0.831 60 A HN 0.000 8.151 8.150 0.002 0.000 0.486