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 1ijc_10_A DATA FIRST_RESID 1 DATA SEQUENCE MEcYRcGVSG cHLKITcSAE ETFcYKWLNK ISNERWLGcA KTcTEIDTWN DATA SEQUENCE VYNKccTTNL cNT 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 4.501 4.480 0.035 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 E N -1.260 118.968 120.200 0.046 0.000 2.222 2 E HA 0.379 4.807 4.350 0.050 -0.047 0.267 2 E C -0.891 175.751 176.600 0.069 0.000 0.963 2 E CA -0.484 55.949 56.400 0.055 0.000 0.837 2 E CB 2.841 32.576 29.700 0.059 0.000 1.183 2 E HN -0.054 8.445 8.360 0.041 -0.115 0.403 3 c N -1.106 117.538 118.600 0.074 0.000 3.157 3 c HA 0.416 5.041 4.570 0.092 0.000 0.368 3 c C -1.513 172.670 174.090 0.156 0.000 1.623 3 c CA -1.459 54.923 56.329 0.089 0.000 1.530 3 c CB 3.857 46.390 42.510 0.039 0.000 2.152 3 c HN 0.297 8.452 8.230 0.056 0.109 0.456 4 Y N 2.096 122.353 120.300 -0.072 0.000 2.363 4 Y HA 0.785 5.553 4.550 -0.054 -0.251 0.325 4 Y C -0.807 175.028 175.900 -0.108 0.000 0.984 4 Y CA -0.675 57.376 58.100 -0.081 0.000 1.248 4 Y CB 1.793 40.195 38.460 -0.098 0.000 1.116 4 Y HN 0.221 8.572 8.280 0.119 0.000 0.470 5 R N 2.540 122.945 120.500 -0.158 0.000 2.608 5 R HA 0.249 4.532 4.340 -0.095 0.000 0.255 5 R C -2.526 173.696 176.300 -0.130 0.000 1.086 5 R CA -2.494 53.535 56.100 -0.119 0.000 1.125 5 R CB 2.829 33.074 30.300 -0.092 0.000 1.193 5 R HN 0.115 8.233 8.270 -0.253 0.000 0.553 6 c N 0.723 119.279 118.600 -0.074 0.000 2.346 6 c HA 0.547 5.153 4.570 -0.081 -0.085 0.326 6 c C 0.545 174.613 174.090 -0.036 0.000 1.224 6 c CA -0.832 55.460 56.329 -0.060 0.000 1.408 6 c CB -0.375 42.106 42.510 -0.049 0.000 2.089 6 c HN 0.564 8.767 8.230 -0.046 0.000 0.456 7 G N 5.714 114.491 108.800 -0.037 0.000 2.611 7 G HA2 0.145 4.095 3.960 -0.017 0.000 0.273 7 G HA3 0.145 4.091 3.960 -0.023 0.000 0.273 7 G C -0.856 174.037 174.900 -0.011 0.000 1.305 7 G CA -0.713 44.374 45.100 -0.021 0.000 1.010 7 G HN 0.541 8.709 8.290 -0.047 0.094 0.509 8 V N -2.260 117.651 119.914 -0.005 0.000 3.026 8 V HA -0.162 3.957 4.120 -0.002 0.000 0.265 8 V C -0.101 175.990 176.094 -0.005 0.000 1.121 8 V CA 1.921 64.220 62.300 -0.003 0.000 1.142 8 V CB 0.521 32.344 31.823 0.001 0.000 0.730 8 V HN -0.097 8.090 8.190 -0.005 0.000 0.503 9 S N -3.364 112.333 115.700 -0.005 0.000 2.615 9 S HA 0.102 4.570 4.470 -0.003 0.000 0.277 9 S C -0.193 174.410 174.600 0.006 0.000 1.068 9 S CA -0.092 58.108 58.200 -0.001 0.000 1.315 9 S CB 1.112 64.312 63.200 0.000 0.000 1.193 9 S HN -0.401 7.835 8.310 -0.006 0.071 0.656 10 G N 0.830 109.633 108.800 0.004 0.000 2.420 10 G HA2 0.189 4.176 3.960 0.044 0.000 0.331 10 G HA3 0.189 4.157 3.960 0.013 0.000 0.331 10 G C -1.892 173.012 174.900 0.007 0.000 1.168 10 G CA -0.485 44.627 45.100 0.020 0.000 0.936 10 G HN -0.458 7.732 8.290 -0.005 0.097 0.479 11 c N 0.119 118.746 118.600 0.045 0.000 2.969 11 c HA 0.184 4.717 4.570 -0.061 0.000 0.260 11 c C -1.138 172.884 174.090 -0.113 0.000 1.618 11 c CA -0.981 55.330 56.329 -0.032 0.000 1.774 11 c CB -1.395 41.092 42.510 -0.039 0.000 3.063 11 c HN 0.502 8.810 8.230 0.131 0.000 0.506 12 H N -1.837 117.206 119.070 -0.045 0.000 2.779 12 H HA 0.147 4.845 4.556 0.237 0.000 0.230 12 H C -1.233 173.755 175.328 -0.568 0.000 1.365 12 H CA -0.780 55.224 56.048 -0.073 0.000 1.086 12 H CB 0.225 30.084 29.762 0.163 0.000 2.038 12 H HN -0.293 7.960 8.280 0.055 0.060 0.558 13 L N 1.989 122.820 121.223 -0.653 0.000 2.289 13 L HA 0.227 4.363 4.340 -0.341 0.000 0.285 13 L C -1.245 175.202 176.870 -0.706 0.000 1.049 13 L CA -0.794 53.745 54.840 -0.502 0.000 0.804 13 L CB 1.350 43.255 42.059 -0.257 0.000 1.195 13 L HN -0.397 7.491 8.230 -0.570 0.000 0.428 14 K N 2.386 122.541 120.400 -0.408 0.000 2.253 14 K HA 0.528 4.912 4.320 -0.219 -0.196 0.277 14 K C -0.457 176.089 176.600 -0.090 0.000 1.053 14 K CA -1.319 54.847 56.287 -0.201 0.000 0.892 14 K CB 0.271 32.757 32.500 -0.024 0.000 1.102 14 K HN 0.312 8.397 8.250 -0.274 0.000 0.469 15 I N 3.444 123.982 120.570 -0.053 0.000 2.982 15 I HA 0.419 4.573 4.170 -0.026 0.000 0.312 15 I C -1.814 174.310 176.117 0.012 0.000 1.041 15 I CA -2.641 58.646 61.300 -0.021 0.000 1.053 15 I CB 3.300 41.286 38.000 -0.023 0.000 1.248 15 I HN 0.500 8.684 8.210 -0.043 0.000 0.471 16 T N 6.543 121.107 114.554 0.016 0.000 2.791 16 T HA 0.241 4.611 4.350 0.033 0.000 0.288 16 T C -1.012 173.707 174.700 0.033 0.000 0.999 16 T CA -0.314 61.802 62.100 0.026 0.000 0.952 16 T CB 0.671 69.551 68.868 0.021 0.000 0.938 16 T HN -0.034 8.211 8.240 0.009 0.000 0.444 17 c N 5.662 124.289 118.600 0.045 0.000 2.539 17 c HA 0.120 4.721 4.570 0.052 0.000 0.392 17 c C 0.002 174.120 174.090 0.047 0.000 1.269 17 c CA -1.819 54.543 56.329 0.055 0.000 2.250 17 c CB -0.578 41.980 42.510 0.079 0.000 2.584 17 c HN 0.339 8.598 8.230 0.048 0.000 0.589 18 S N 1.919 117.644 115.700 0.042 0.000 2.645 18 S HA 0.026 4.514 4.470 0.030 0.000 0.266 18 S C 1.347 175.969 174.600 0.037 0.000 1.258 18 S CA -1.194 57.026 58.200 0.033 0.000 0.990 18 S CB 1.698 64.912 63.200 0.024 0.000 0.967 18 S HN -0.038 8.298 8.310 0.044 0.000 0.556 19 A N 1.780 124.618 122.820 0.030 0.000 2.042 19 A HA -0.171 4.171 4.320 0.037 0.000 0.222 19 A C 0.917 178.519 177.584 0.030 0.000 1.167 19 A CA 2.372 54.427 52.037 0.030 0.000 0.649 19 A CB -0.611 18.402 19.000 0.021 0.000 0.809 19 A HN 0.572 8.736 8.150 0.024 0.000 0.457 20 E N -2.221 117.993 120.200 0.022 0.000 2.047 20 E HA -0.148 4.204 4.350 0.004 0.000 0.191 20 E C 0.303 176.915 176.600 0.019 0.000 0.987 20 E CA 1.662 58.069 56.400 0.011 0.000 0.799 20 E CB 0.655 30.356 29.700 0.002 0.000 0.752 20 E HN -0.519 7.817 8.360 0.021 0.036 0.449 21 E N -3.005 117.220 120.200 0.042 0.000 2.133 21 E HA 0.147 4.531 4.350 0.057 0.000 0.274 21 E C -0.740 175.934 176.600 0.123 0.000 0.930 21 E CA -0.660 55.785 56.400 0.075 0.000 0.770 21 E CB 0.412 30.161 29.700 0.081 0.000 1.104 21 E HN -0.482 7.824 8.360 0.041 0.078 0.403 22 T N 1.363 116.039 114.554 0.203 0.000 3.111 22 T HA 0.217 4.660 4.350 0.154 0.000 0.284 22 T C -1.660 173.247 174.700 0.346 0.000 0.983 22 T CA -0.873 61.367 62.100 0.234 0.000 0.900 22 T CB 1.738 70.734 68.868 0.213 0.000 1.132 22 T HN -0.149 8.224 8.240 0.222 0.000 0.531 23 F N 1.937 121.923 119.950 0.060 0.000 2.432 23 F HA 0.447 5.134 4.527 0.063 -0.123 0.329 23 F C -0.754 175.111 175.800 0.109 0.000 1.076 23 F CA -2.381 55.666 58.000 0.078 0.000 1.018 23 F CB 2.960 42.007 39.000 0.079 0.000 1.201 23 F HN -0.455 8.109 8.300 0.440 0.000 0.489 24 c N 3.801 122.504 118.600 0.171 0.000 2.335 24 c HA 0.505 5.301 4.570 0.134 -0.145 0.318 24 c C -1.217 172.966 174.090 0.155 0.000 1.150 24 c CA -0.936 55.465 56.329 0.120 0.000 1.466 24 c CB -0.222 42.304 42.510 0.026 0.000 2.024 24 c HN 0.543 8.789 8.230 0.027 0.000 0.429 25 Y N 3.490 123.857 120.300 0.113 0.000 2.330 25 Y HA 0.555 5.340 4.550 0.098 -0.176 0.336 25 Y C -2.233 173.729 175.900 0.105 0.000 1.036 25 Y CA -2.890 55.276 58.100 0.110 0.000 1.125 25 Y CB 1.688 40.219 38.460 0.119 0.000 1.194 25 Y HN 0.557 8.987 8.280 0.249 0.000 0.469 26 K N 2.661 123.087 120.400 0.045 0.000 2.572 26 K HA 0.420 4.665 4.320 -0.125 0.000 0.244 26 K C -1.659 174.942 176.600 0.002 0.000 0.965 26 K CA -1.489 54.763 56.287 -0.058 0.000 0.943 26 K CB 0.480 32.904 32.500 -0.128 0.000 1.154 26 K HN 0.348 8.671 8.250 0.122 0.000 0.447 27 W N 7.158 128.463 121.300 0.010 0.000 2.496 27 W HA 0.215 4.967 4.660 -0.131 -0.170 0.327 27 W C -2.516 173.939 176.519 -0.107 0.000 1.086 27 W CA -0.911 56.443 57.345 0.016 0.000 1.222 27 W CB 2.718 32.396 29.460 0.364 0.000 1.304 27 W HN 0.363 8.679 8.180 0.422 0.117 0.547 28 L N 6.521 127.001 121.223 -1.238 0.000 2.408 28 L HA 0.393 4.138 4.340 -1.171 -0.107 0.268 28 L C -2.579 173.368 176.870 -1.538 0.000 0.986 28 L CA -1.251 52.856 54.840 -1.222 0.000 0.820 28 L CB 4.135 45.859 42.059 -0.558 0.000 1.303 28 L HN 0.043 7.476 8.230 -1.153 0.105 0.411 29 N N 4.664 122.517 118.700 -1.411 0.000 2.446 29 N HA 0.367 4.812 4.740 -0.674 -0.110 0.265 29 N C -0.446 174.804 175.510 -0.435 0.000 0.975 29 N CA -0.906 51.643 53.050 -0.835 0.000 0.928 29 N CB 1.615 39.731 38.487 -0.618 0.000 1.160 29 N HN 0.129 7.748 8.380 -1.269 0.000 0.495 30 K N 6.030 126.244 120.400 -0.310 0.000 2.487 30 K HA -0.022 4.188 4.320 -0.183 0.000 0.192 30 K C -0.707 175.808 176.600 -0.142 0.000 1.027 30 K CA 0.838 57.008 56.287 -0.195 0.000 1.054 30 K CB 0.129 32.541 32.500 -0.146 0.000 0.824 30 K HN 0.308 8.258 8.250 -0.326 0.105 0.510 31 I N -2.097 118.380 120.570 -0.154 0.000 3.132 31 I HA -0.116 4.025 4.170 -0.048 0.000 0.255 31 I C 1.032 177.112 176.117 -0.061 0.000 1.118 31 I CA 1.399 62.650 61.300 -0.082 0.000 1.463 31 I CB 0.219 38.174 38.000 -0.075 0.000 1.356 31 I HN -0.728 7.465 8.210 -0.200 -0.103 0.463 32 S N -1.886 113.772 115.700 -0.070 0.000 2.556 32 S HA -0.085 4.365 4.470 -0.033 0.000 0.216 32 S C 0.177 174.719 174.600 -0.096 0.000 0.970 32 S CA -0.488 57.681 58.200 -0.052 0.000 0.912 32 S CB 0.074 63.266 63.200 -0.014 0.000 0.790 32 S HN -0.339 7.921 8.310 -0.082 0.000 0.504 33 N N -0.988 117.618 118.700 -0.156 0.000 2.713 33 N HA -0.409 4.370 4.740 -0.231 -0.178 0.251 33 N C -1.669 173.704 175.510 -0.228 0.000 1.117 33 N CA 1.366 54.303 53.050 -0.189 0.000 0.770 33 N CB -1.032 37.386 38.487 -0.116 0.000 1.137 33 N HN -0.436 7.771 8.380 -0.168 0.073 0.566 34 E N -2.385 117.659 120.200 -0.260 0.000 2.313 34 E HA -0.150 4.103 4.350 -0.161 0.000 0.276 34 E C -1.265 175.077 176.600 -0.430 0.000 1.031 34 E CA 0.107 56.375 56.400 -0.221 0.000 0.857 34 E CB 0.622 30.262 29.700 -0.100 0.000 1.040 34 E HN -0.162 7.997 8.360 -0.234 0.060 0.408 35 R N 2.817 123.191 120.500 -0.211 0.000 2.439 35 R HA 0.425 4.717 4.340 -0.373 -0.176 0.310 35 R C -0.229 176.193 176.300 0.203 0.000 0.955 35 R CA -1.679 54.342 56.100 -0.132 0.000 0.853 35 R CB 2.004 32.214 30.300 -0.150 0.000 1.171 35 R HN 0.288 8.477 8.270 -0.135 0.000 0.449 36 W N 5.368 127.084 121.300 0.694 0.000 1.978 36 W HA 0.125 4.966 4.660 0.303 0.000 0.373 36 W C -1.903 174.684 176.519 0.113 0.000 0.813 36 W CA -1.969 55.651 57.345 0.458 0.000 1.571 36 W CB -1.625 28.126 29.460 0.485 0.000 1.746 36 W HN 0.535 9.288 8.180 1.129 0.105 0.302 37 L N 3.245 124.509 121.223 0.068 0.000 2.309 37 L HA 0.748 5.011 4.340 -0.486 -0.215 0.282 37 L C 0.663 177.290 176.870 -0.404 0.000 1.036 37 L CA -0.921 53.752 54.840 -0.279 0.000 0.806 37 L CB 2.007 43.994 42.059 -0.120 0.000 1.220 37 L HN -0.540 7.780 8.230 0.149 0.000 0.429 38 G N 2.829 111.215 108.800 -0.690 0.000 2.327 38 G HA2 -0.086 3.787 3.960 -0.145 0.000 0.291 38 G HA3 -0.086 3.782 3.960 -0.153 0.000 0.291 38 G C -3.323 171.480 174.900 -0.161 0.000 1.290 38 G CA 0.077 44.987 45.100 -0.316 0.000 0.857 38 G HN 0.048 7.815 8.290 -0.871 0.000 0.520 39 c N 0.917 119.592 118.600 0.125 0.000 2.365 39 c HA 0.834 5.766 4.570 0.233 -0.222 0.351 39 c C 0.232 174.523 174.090 0.335 0.000 1.240 39 c CA -1.455 55.009 56.329 0.225 0.000 2.062 39 c CB 0.152 42.745 42.510 0.139 0.000 2.387 39 c HN 0.157 8.456 8.230 0.114 0.000 0.537 40 A N 3.586 126.602 122.820 0.327 0.000 2.527 40 A HA 0.400 4.771 4.320 0.085 0.000 0.293 40 A C -1.197 176.423 177.584 0.061 0.000 1.117 40 A CA -1.738 50.389 52.037 0.149 0.000 0.723 40 A CB 3.003 22.020 19.000 0.027 0.000 1.313 40 A HN 0.601 8.853 8.150 0.364 0.116 0.411 41 K N -1.052 119.301 120.400 -0.079 0.000 2.418 41 K HA -0.064 4.183 4.320 -0.123 0.000 0.195 41 K C -0.114 176.230 176.600 -0.426 0.000 1.035 41 K CA 1.360 57.540 56.287 -0.177 0.000 1.003 41 K CB 0.090 32.509 32.500 -0.135 0.000 0.793 41 K HN 0.481 8.676 8.250 -0.092 0.000 0.494 42 T N -5.044 109.273 114.554 -0.396 0.000 2.550 42 T HA 0.081 3.924 4.350 -0.845 0.000 0.256 42 T C -1.968 172.577 174.700 -0.257 0.000 0.866 42 T CA -1.927 59.877 62.100 -0.493 0.000 1.163 42 T CB 1.961 70.657 68.868 -0.288 0.000 1.460 42 T HN -0.644 7.403 8.240 -0.244 0.047 0.498 43 c N -0.566 117.968 118.600 -0.110 0.000 2.498 43 c HA 0.163 4.817 4.570 0.141 0.000 0.316 43 c C -0.765 173.318 174.090 -0.012 0.000 1.209 43 c CA -0.727 55.640 56.329 0.064 0.000 1.518 43 c CB 2.312 44.935 42.510 0.189 0.000 2.147 43 c HN 0.099 8.240 8.230 -0.148 0.000 0.483 44 T N 5.853 120.403 114.554 -0.007 0.000 3.339 44 T HA 0.147 4.467 4.350 -0.051 0.000 0.292 44 T C -0.671 174.060 174.700 0.051 0.000 1.012 44 T CA -0.559 61.514 62.100 -0.046 0.000 0.937 44 T CB 0.351 69.107 68.868 -0.186 0.000 1.164 44 T HN 0.296 8.564 8.240 0.047 0.000 0.509 45 E N 1.979 122.245 120.200 0.109 0.000 2.892 45 E HA -0.302 4.213 4.350 0.193 -0.049 0.273 45 E C -0.705 175.993 176.600 0.163 0.000 0.921 45 E CA 2.131 58.625 56.400 0.157 0.000 0.968 45 E CB 0.237 30.026 29.700 0.148 0.000 0.941 45 E HN -0.615 7.748 8.360 0.107 0.061 0.492 46 I N 5.222 125.930 120.570 0.230 0.000 2.719 46 I HA 0.150 4.428 4.170 0.180 0.000 0.275 46 I C -1.370 174.900 176.117 0.256 0.000 1.228 46 I CA -1.031 60.413 61.300 0.240 0.000 1.035 46 I CB 1.342 39.532 38.000 0.316 0.000 1.286 46 I HN -0.221 8.095 8.210 0.264 0.052 0.531 47 D N 5.261 125.785 120.400 0.206 0.000 2.524 47 D HA 0.175 4.950 4.640 0.226 0.000 0.222 47 D C -0.478 175.913 176.300 0.153 0.000 1.142 47 D CA -0.947 53.165 54.000 0.186 0.000 0.973 47 D CB -0.605 40.285 40.800 0.149 0.000 1.025 47 D HN -0.032 8.444 8.370 0.176 0.000 0.519 48 T N 0.020 114.659 114.554 0.140 0.000 2.886 48 T HA 0.201 4.683 4.350 0.221 0.000 0.259 48 T C 0.428 175.236 174.700 0.180 0.000 1.125 48 T CA -1.194 61.003 62.100 0.161 0.000 0.988 48 T CB 1.533 70.443 68.868 0.069 0.000 2.203 48 T HN 0.408 8.729 8.240 0.134 0.000 0.552 49 W N -2.654 118.688 121.300 0.071 0.000 2.683 49 W HA 0.219 4.898 4.660 0.032 0.000 0.267 49 W C -0.400 176.144 176.519 0.041 0.000 1.243 49 W CA 0.729 58.101 57.345 0.045 0.000 1.380 49 W CB 0.389 29.872 29.460 0.038 0.000 1.063 49 W HN -0.062 8.073 8.180 -0.074 0.000 0.599 50 N N -1.623 116.726 118.700 -0.584 0.000 2.297 50 N HA 0.129 4.733 4.740 -0.226 0.000 0.208 50 N C -0.830 174.475 175.510 -0.343 0.000 1.176 50 N CA -0.234 52.519 53.050 -0.495 0.000 0.882 50 N CB 1.789 39.754 38.487 -0.870 0.000 1.134 50 N HN -0.641 7.077 8.380 -1.102 0.000 0.489 51 V N 2.527 122.271 119.914 -0.283 0.000 2.481 51 V HA 0.471 4.672 4.120 -0.212 -0.208 0.286 51 V C -2.294 173.842 176.094 0.070 0.000 1.042 51 V CA -0.162 62.100 62.300 -0.062 0.000 0.928 51 V CB 2.304 34.272 31.823 0.243 0.000 0.986 51 V HN 0.007 7.953 8.190 -0.407 0.000 0.462 52 Y N 9.084 129.292 120.300 -0.154 0.000 2.400 52 Y HA 0.562 5.279 4.550 0.028 -0.150 0.335 52 Y C -2.971 172.947 175.900 0.030 0.000 1.066 52 Y CA -2.784 55.285 58.100 -0.051 0.000 1.285 52 Y CB 1.719 40.117 38.460 -0.104 0.000 1.103 52 Y HN 0.698 8.800 8.280 -0.295 0.000 0.490 53 N N 8.092 126.883 118.700 0.152 0.000 2.372 53 N HA 0.387 5.301 4.740 -0.087 -0.226 0.291 53 N C -1.507 174.068 175.510 0.109 0.000 1.024 53 N CA -1.173 51.947 53.050 0.118 0.000 0.873 53 N CB 2.858 41.603 38.487 0.430 0.000 1.206 53 N HN -0.057 8.388 8.380 0.333 0.135 0.486 54 K N 6.375 126.784 120.400 0.016 0.000 2.471 54 K HA 0.406 4.836 4.320 0.184 0.000 0.252 54 K C -2.543 174.136 176.600 0.132 0.000 0.938 54 K CA -1.711 54.651 56.287 0.126 0.000 0.796 54 K CB 3.005 35.615 32.500 0.183 0.000 1.161 54 K HN 0.037 8.237 8.250 -0.084 0.000 0.425 55 c N 3.722 122.417 118.600 0.160 0.000 2.366 55 c HA 0.759 5.638 4.570 0.202 -0.187 0.345 55 c C 0.184 174.307 174.090 0.055 0.000 1.209 55 c CA -1.524 54.910 56.329 0.175 0.000 2.050 55 c CB 0.090 42.768 42.510 0.279 0.000 2.359 55 c HN 0.436 8.762 8.230 0.161 0.000 0.527 56 c N 3.063 121.636 118.600 -0.044 0.000 2.994 56 c HA 0.471 4.950 4.570 -0.152 0.000 0.304 56 c C -0.040 173.779 174.090 -0.451 0.000 1.273 56 c CA -0.611 55.614 56.329 -0.174 0.000 1.537 56 c CB 4.018 46.472 42.510 -0.095 0.000 2.001 56 c HN 0.371 8.508 8.230 0.008 0.098 0.471 57 T N -0.319 113.965 114.554 -0.450 0.000 3.044 57 T HA 0.158 3.979 4.350 -0.880 0.000 0.260 57 T C -1.119 173.431 174.700 -0.250 0.000 1.019 57 T CA 0.292 62.056 62.100 -0.559 0.000 0.921 57 T CB 0.615 69.187 68.868 -0.494 0.000 1.053 57 T HN 0.376 8.442 8.240 -0.290 0.000 0.533 58 T N 0.470 114.924 114.554 -0.166 0.000 2.902 58 T HA 0.002 4.306 4.350 -0.077 0.000 0.283 58 T C -0.431 174.232 174.700 -0.063 0.000 1.009 58 T CA -1.656 60.390 62.100 -0.090 0.000 1.051 58 T CB 2.666 71.492 68.868 -0.069 0.000 0.999 58 T HN -0.903 7.182 8.240 -0.173 0.050 0.474 59 N N 2.920 121.601 118.700 -0.033 0.000 2.226 59 N HA -0.414 4.328 4.740 0.003 0.000 0.232 59 N C 1.041 176.544 175.510 -0.011 0.000 1.255 59 N CA 1.075 54.121 53.050 -0.008 0.000 0.855 59 N CB 0.374 38.864 38.487 0.005 0.000 1.095 59 N HN 0.071 8.433 8.380 -0.029 0.000 0.444 60 L N -3.015 118.219 121.223 0.019 0.000 4.290 60 L HA -0.381 3.999 4.340 0.067 0.000 0.486 60 L C 0.135 176.962 176.870 -0.071 0.000 1.070 60 L CA 1.375 56.220 54.840 0.009 0.000 0.688 60 L CB -2.353 39.716 42.059 0.018 0.000 1.627 60 L HN 0.031 8.288 8.230 0.044 0.000 0.782 61 c N 1.073 119.640 118.600 -0.055 0.000 2.294 61 c HA 0.087 4.610 4.570 -0.079 0.000 0.348 61 c C -1.697 172.352 174.090 -0.068 0.000 1.355 61 c CA -1.685 54.602 56.329 -0.069 0.000 1.774 61 c CB -1.017 41.452 42.510 -0.068 0.000 2.259 61 c HN 0.234 8.444 8.230 -0.032 0.001 0.570 62 N N -0.777 117.865 118.700 -0.098 0.000 2.621 62 N HA 0.069 4.768 4.740 -0.069 0.000 0.271 62 N C -2.119 173.285 175.510 -0.178 0.000 1.181 62 N CA -0.308 52.688 53.050 -0.091 0.000 0.805 62 N CB 1.071 39.530 38.487 -0.047 0.000 1.351 62 N HN -0.486 7.713 8.380 -0.132 0.102 0.539 63 T N 0.000 114.444 114.554 -0.183 0.000 3.816 63 T HA 0.000 4.115 4.350 -0.392 0.000 0.228 63 T CA 0.000 61.951 62.100 -0.249 0.000 1.349 63 T CB 0.000 68.728 68.868 -0.233 0.000 0.612 63 T HN 0.000 8.170 8.240 -0.117 0.000 0.658