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 1kbt_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKcNKLVPLF YKTcPAGKNL cYKMFMVSNL TVPVKRGcID VcPKNSALVK DATA SEQUENCE YVccNTDRcN 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 R HA 0.000 4.351 4.340 0.018 0.000 0.208 1 R C 0.000 176.316 176.300 0.027 0.000 0.893 1 R CA 0.000 56.112 56.100 0.020 0.000 0.921 1 R CB 0.000 30.312 30.300 0.020 0.000 0.687 2 K N -1.759 118.659 120.400 0.031 0.000 2.318 2 K HA 0.365 4.710 4.320 0.042 0.000 0.265 2 K C -2.254 174.374 176.600 0.047 0.000 1.055 2 K CA -1.929 54.383 56.287 0.042 0.000 0.896 2 K CB 2.303 34.832 32.500 0.047 0.000 1.479 2 K HN 0.129 8.396 8.250 0.027 0.000 0.449 3 c N -1.521 117.114 118.600 0.059 0.000 2.271 3 c HA 0.314 4.966 4.570 0.052 -0.050 0.323 3 c C 0.064 174.210 174.090 0.093 0.000 1.245 3 c CA -1.301 55.066 56.329 0.062 0.000 1.548 3 c CB -0.004 42.536 42.510 0.050 0.000 2.214 3 c HN 0.121 8.391 8.230 0.066 0.000 0.477 4 N N 3.646 122.397 118.700 0.085 0.000 2.485 4 N HA -0.036 4.788 4.740 0.139 0.000 0.199 4 N C -1.137 174.473 175.510 0.166 0.000 1.236 4 N CA 0.660 53.777 53.050 0.111 0.000 0.852 4 N CB -0.230 38.285 38.487 0.046 0.000 1.018 4 N HN 0.131 8.548 8.380 0.062 0.000 0.457 5 K N -4.648 115.842 120.400 0.150 0.000 2.575 5 K HA 0.406 5.138 4.320 0.219 -0.280 0.279 5 K C -1.586 175.084 176.600 0.117 0.000 0.969 5 K CA -1.682 54.701 56.287 0.160 0.000 0.868 5 K CB 3.525 36.100 32.500 0.125 0.000 1.457 5 K HN -0.610 7.597 8.250 0.118 0.113 0.426 6 L N -1.875 119.427 121.223 0.132 0.000 2.481 6 L HA 0.199 4.541 4.340 0.003 0.000 0.253 6 L C -1.788 175.148 176.870 0.111 0.000 1.071 6 L CA 1.611 56.486 54.840 0.059 0.000 1.189 6 L CB 2.494 44.557 42.059 0.006 0.000 2.356 6 L HN 0.132 8.470 8.230 0.181 0.000 0.545 7 V N -6.731 113.264 119.914 0.135 0.000 3.271 7 V HA 0.316 4.466 4.120 0.050 0.000 0.305 7 V C -1.132 175.054 176.094 0.153 0.000 1.303 7 V CA -3.650 58.701 62.300 0.086 0.000 1.038 7 V CB -0.874 30.888 31.823 -0.101 0.000 1.197 7 V HN -0.864 7.459 8.190 0.222 0.000 0.478 8 P HA 0.078 4.534 4.420 0.059 0.000 0.225 8 P C -0.657 176.723 177.300 0.134 0.000 1.156 8 P CA 2.350 65.503 63.100 0.089 0.000 0.787 8 P CB 0.162 31.880 31.700 0.030 0.000 0.802 9 L N -8.208 113.154 121.223 0.232 0.000 3.313 9 L HA 0.320 4.689 4.340 0.048 0.000 0.320 9 L C -1.700 175.059 176.870 -0.185 0.000 1.304 9 L CA -0.545 54.316 54.840 0.036 0.000 0.920 9 L CB 0.022 42.033 42.059 -0.080 0.000 1.357 9 L HN -0.652 7.818 8.230 0.446 0.028 0.602 10 F N -0.969 118.973 119.950 -0.013 0.000 2.611 10 F HA 0.409 4.724 4.527 -0.353 0.000 0.324 10 F C -1.890 173.879 175.800 -0.053 0.000 1.061 10 F CA -1.302 56.599 58.000 -0.166 0.000 0.954 10 F CB 4.331 43.236 39.000 -0.158 0.000 1.301 10 F HN -0.891 7.625 8.300 0.359 0.000 0.482 11 Y N -5.344 115.060 120.300 0.173 0.000 2.604 11 Y HA 0.145 4.822 4.550 0.093 -0.072 0.331 11 Y C -2.254 173.695 175.900 0.082 0.000 1.158 11 Y CA -1.322 56.834 58.100 0.093 0.000 1.056 11 Y CB 2.642 41.126 38.460 0.040 0.000 1.330 11 Y HN -0.083 7.810 8.280 -0.644 0.000 0.457 12 K N -1.234 119.313 120.400 0.245 0.000 2.615 12 K HA 0.373 4.815 4.320 0.203 0.000 0.291 12 K C -2.025 174.653 176.600 0.130 0.000 1.017 12 K CA -1.063 55.321 56.287 0.161 0.000 0.882 12 K CB 4.544 37.085 32.500 0.068 0.000 1.522 12 K HN 0.526 8.915 8.250 0.232 0.000 0.412 13 T N -1.725 112.888 114.554 0.098 0.000 2.804 13 T HA 0.245 4.637 4.350 0.070 0.000 0.272 13 T C -1.265 173.467 174.700 0.053 0.000 0.986 13 T CA -1.835 60.308 62.100 0.071 0.000 0.999 13 T CB 2.090 70.997 68.868 0.064 0.000 1.307 13 T HN -0.091 8.205 8.240 0.093 0.000 0.586 14 c N 0.262 118.889 118.600 0.044 0.000 3.241 14 c HA 0.469 5.061 4.570 0.037 0.000 0.312 14 c C -1.770 172.338 174.090 0.031 0.000 1.350 14 c CA -1.987 54.365 56.329 0.038 0.000 1.415 14 c CB 1.018 43.552 42.510 0.039 0.000 1.770 14 c HN 0.343 8.598 8.230 0.042 0.000 0.466 15 P HA 0.174 4.607 4.420 0.022 0.000 0.307 15 P C -1.417 175.895 177.300 0.020 0.000 1.306 15 P CA -0.392 62.721 63.100 0.022 0.000 0.742 15 P CB 0.656 32.368 31.700 0.020 0.000 1.349 16 A N -2.932 119.898 122.820 0.016 0.000 2.423 16 A HA 0.129 4.458 4.320 0.015 0.000 0.246 16 A C 0.490 178.082 177.584 0.013 0.000 1.278 16 A CA 0.570 52.615 52.037 0.014 0.000 0.903 16 A CB -0.423 18.585 19.000 0.012 0.000 0.997 16 A HN 0.055 8.214 8.150 0.015 0.000 0.510 17 G N -2.193 106.615 108.800 0.014 0.000 2.921 17 G HA2 -0.029 3.937 3.960 0.009 0.000 0.213 17 G HA3 -0.029 3.938 3.960 0.011 0.000 0.213 17 G C -0.206 174.701 174.900 0.012 0.000 1.143 17 G CA 0.113 45.219 45.100 0.011 0.000 0.764 17 G HN 0.030 8.250 8.290 0.016 0.080 0.542 18 K N -0.351 120.059 120.400 0.016 0.000 2.761 18 K HA 0.382 4.845 4.320 0.014 -0.135 0.286 18 K C -0.281 176.328 176.600 0.015 0.000 1.019 18 K CA -1.315 54.982 56.287 0.018 0.000 1.070 18 K CB 1.563 34.079 32.500 0.027 0.000 1.387 18 K HN -0.794 7.426 8.250 0.018 0.041 0.509 19 N N -2.989 115.721 118.700 0.017 0.000 3.400 19 N HA 0.286 5.034 4.740 0.013 0.000 0.246 19 N C -1.353 174.170 175.510 0.021 0.000 1.034 19 N CA 0.906 53.964 53.050 0.014 0.000 1.158 19 N CB 3.034 41.524 38.487 0.006 0.000 1.349 19 N HN -0.054 8.338 8.380 0.020 0.000 0.865 20 L N -7.092 114.146 121.223 0.026 0.000 2.778 20 L HA 0.463 4.824 4.340 0.035 0.000 0.246 20 L C -2.174 174.735 176.870 0.065 0.000 1.820 20 L CA -1.230 53.633 54.840 0.038 0.000 1.986 20 L CB 1.664 43.743 42.059 0.033 0.000 2.298 20 L HN -0.508 7.627 8.230 0.019 0.107 0.580 21 c N -3.676 114.976 118.600 0.087 0.000 3.241 21 c HA 0.686 5.509 4.570 0.192 -0.138 0.312 21 c C -2.324 171.885 174.090 0.199 0.000 1.350 21 c CA -1.126 55.285 56.329 0.137 0.000 1.415 21 c CB 3.387 45.936 42.510 0.064 0.000 1.770 21 c HN -0.234 8.040 8.230 0.072 0.000 0.466 22 Y N -2.674 117.535 120.300 -0.152 0.000 2.376 22 Y HA 0.759 5.424 4.550 -0.197 -0.232 0.321 22 Y C -2.394 173.277 175.900 -0.381 0.000 1.189 22 Y CA -2.207 55.739 58.100 -0.256 0.000 1.069 22 Y CB 1.670 39.937 38.460 -0.323 0.000 1.292 22 Y HN 0.691 9.036 8.280 0.108 0.000 0.430 23 K N 4.865 124.879 120.400 -0.643 0.000 2.316 23 K HA 0.188 4.124 4.320 -0.796 -0.094 0.289 23 K C -0.973 174.779 176.600 -1.414 0.000 1.070 23 K CA -0.510 55.210 56.287 -0.946 0.000 0.928 23 K CB 0.181 32.259 32.500 -0.703 0.000 1.039 23 K HN 0.262 8.275 8.250 -0.394 0.000 0.480 24 M N 6.348 125.220 119.600 -1.213 0.000 2.084 24 M HA 0.176 4.411 4.480 -0.727 -0.190 0.351 24 M C -1.634 174.416 176.300 -0.416 0.000 1.240 24 M CA -0.074 54.748 55.300 -0.798 0.000 1.083 24 M CB 1.113 33.389 32.600 -0.541 0.000 1.593 24 M HN 0.068 7.636 8.290 -1.056 0.088 0.463 25 F N 4.116 124.023 119.950 -0.070 0.000 2.914 25 F HA 0.563 5.048 4.527 -0.069 0.000 0.379 25 F C 0.067 175.871 175.800 0.007 0.000 1.324 25 F CA -3.099 54.875 58.000 -0.042 0.000 1.112 25 F CB 2.464 41.443 39.000 -0.035 0.000 1.574 25 F HN 0.060 8.131 8.300 -0.283 0.059 0.483 26 M N -2.934 116.818 119.600 0.252 0.000 2.727 26 M HA 0.367 5.092 4.480 0.131 -0.166 0.300 26 M C -0.385 175.986 176.300 0.119 0.000 1.246 26 M CA -0.999 54.384 55.300 0.139 0.000 0.835 26 M CB 3.536 36.187 32.600 0.086 0.000 1.755 26 M HN 0.137 8.594 8.290 0.278 0.000 0.473 27 V N 2.687 122.652 119.914 0.085 0.000 2.258 27 V HA -0.038 4.129 4.120 0.080 0.000 0.258 27 V C -0.401 175.721 176.094 0.047 0.000 1.121 27 V CA -0.982 61.359 62.300 0.068 0.000 0.942 27 V CB -1.744 30.113 31.823 0.057 0.000 1.170 27 V HN 0.349 8.584 8.190 0.075 0.000 0.487 28 S N 3.445 119.170 115.700 0.041 0.000 3.127 28 S HA -0.417 4.063 4.470 0.017 0.000 0.281 28 S C 0.003 174.614 174.600 0.018 0.000 1.293 28 S CA 1.632 59.846 58.200 0.023 0.000 1.156 28 S CB -0.644 62.569 63.200 0.021 0.000 1.389 28 S HN 0.101 8.441 8.310 0.050 0.000 0.672 29 N N -0.479 118.236 118.700 0.025 0.000 2.062 29 N HA -0.121 4.629 4.740 0.016 0.000 0.191 29 N C 0.362 175.876 175.510 0.006 0.000 1.042 29 N CA 2.649 55.710 53.050 0.019 0.000 0.845 29 N CB 0.334 38.838 38.487 0.028 0.000 1.024 29 N HN 0.173 8.578 8.380 0.037 -0.003 0.424 30 L N -2.841 118.382 121.223 -0.001 0.000 2.630 30 L HA 0.010 4.341 4.340 -0.015 0.000 0.180 30 L C 0.998 177.850 176.870 -0.031 0.000 1.221 30 L CA 1.737 56.565 54.840 -0.019 0.000 0.853 30 L CB 0.558 42.598 42.059 -0.032 0.000 1.172 30 L HN -0.275 7.959 8.230 0.007 0.000 0.508 31 T N -6.135 108.388 114.554 -0.051 0.000 3.555 31 T HA 0.120 4.447 4.350 -0.038 0.000 0.290 31 T C -0.133 174.518 174.700 -0.083 0.000 0.893 31 T CA 0.548 62.612 62.100 -0.060 0.000 1.029 31 T CB 1.852 70.677 68.868 -0.072 0.000 1.188 31 T HN -0.006 8.198 8.240 -0.060 0.000 0.526 32 V N -2.384 117.439 119.914 -0.152 0.000 4.797 32 V HA 0.043 4.114 4.120 -0.083 0.000 0.159 32 V C -3.078 172.598 176.094 -0.696 0.000 1.398 32 V CA 1.245 63.412 62.300 -0.222 0.000 0.754 32 V CB -0.897 30.828 31.823 -0.164 0.000 0.850 32 V HN -0.383 7.703 8.190 -0.172 0.000 0.621 33 P HA 0.196 3.333 4.420 -2.139 0.000 0.279 33 P C -1.745 175.145 177.300 -0.682 0.000 1.239 33 P CA 0.046 62.489 63.100 -1.095 0.000 0.789 33 P CB 0.430 31.826 31.700 -0.506 0.000 0.933 34 V N -0.037 119.571 119.914 -0.510 0.000 4.655 34 V HA 0.194 4.243 4.120 -0.118 0.000 0.145 34 V C -0.542 175.568 176.094 0.027 0.000 1.292 34 V CA 0.733 63.015 62.300 -0.030 0.000 1.119 34 V CB 2.235 34.169 31.823 0.186 0.000 1.286 34 V HN -0.001 7.726 8.190 -0.772 0.000 0.626 35 K N -3.150 117.383 120.400 0.221 0.000 2.580 35 K HA 0.331 4.574 4.320 -0.128 0.000 0.288 35 K C -2.557 173.945 176.600 -0.163 0.000 1.041 35 K CA -0.595 55.663 56.287 -0.049 0.000 0.855 35 K CB 4.829 37.245 32.500 -0.140 0.000 1.543 35 K HN -0.415 8.188 8.250 0.588 0.000 0.388 36 R N -2.607 117.709 120.500 -0.307 0.000 2.712 36 R HA 0.439 4.480 4.340 -0.893 -0.236 0.272 36 R C -2.183 173.845 176.300 -0.453 0.000 1.032 36 R CA -1.176 54.609 56.100 -0.525 0.000 0.874 36 R CB 3.648 33.766 30.300 -0.303 0.000 1.256 36 R HN 0.050 8.168 8.270 -0.252 0.000 0.468 37 G N -1.042 107.437 108.800 -0.535 0.000 2.634 37 G HA2 0.297 4.213 3.960 -0.072 0.000 0.309 37 G HA3 0.297 4.256 3.960 -0.001 0.000 0.309 37 G C -3.151 171.831 174.900 0.136 0.000 1.299 37 G CA -0.088 44.950 45.100 -0.103 0.000 0.798 37 G HN -0.231 7.548 8.290 -0.852 0.000 0.490 38 c N -1.327 117.386 118.600 0.188 0.000 2.517 38 c HA 0.669 5.444 4.570 0.138 -0.123 0.357 38 c C -1.049 173.138 174.090 0.162 0.000 1.485 38 c CA -0.369 56.054 56.329 0.156 0.000 2.148 38 c CB 1.293 43.853 42.510 0.083 0.000 2.019 38 c HN 0.150 8.471 8.230 0.152 0.000 0.576 39 I N -2.974 117.631 120.570 0.058 0.000 3.066 39 I HA 0.157 4.270 4.170 -0.096 0.000 0.307 39 I C -2.578 173.526 176.117 -0.022 0.000 1.366 39 I CA -0.517 60.757 61.300 -0.043 0.000 0.972 39 I CB 4.793 42.738 38.000 -0.092 0.000 1.307 39 I HN -0.248 7.996 8.210 0.056 0.000 0.470 40 D N 1.344 121.719 120.400 -0.041 0.000 2.469 40 D HA 0.167 4.995 4.640 -0.011 -0.194 0.240 40 D C -0.252 176.032 176.300 -0.026 0.000 1.087 40 D CA 0.554 54.540 54.000 -0.023 0.000 0.876 40 D CB 2.007 42.794 40.800 -0.022 0.000 1.160 40 D HN -0.027 8.302 8.370 -0.069 0.000 0.497 41 V N -0.532 119.357 119.914 -0.041 0.000 3.147 41 V HA 0.197 4.303 4.120 -0.023 0.000 0.299 41 V C -2.623 173.446 176.094 -0.041 0.000 1.302 41 V CA -0.892 61.387 62.300 -0.035 0.000 1.015 41 V CB 3.260 35.061 31.823 -0.036 0.000 1.086 41 V HN -0.612 7.543 8.190 -0.059 0.000 0.437 42 c N 6.341 124.926 118.600 -0.025 0.000 2.647 42 c HA 0.451 5.010 4.570 -0.019 0.000 0.273 42 c C -0.959 173.121 174.090 -0.016 0.000 1.088 42 c CA -3.271 53.050 56.329 -0.013 0.000 1.529 42 c CB -1.505 41.013 42.510 0.013 0.000 1.810 42 c HN 0.242 8.462 8.230 -0.018 0.000 0.422 43 P HA 0.178 4.580 4.420 -0.029 0.000 0.196 43 P C -0.895 176.385 177.300 -0.034 0.000 1.151 43 P CA 0.908 63.984 63.100 -0.040 0.000 0.857 43 P CB 0.617 32.280 31.700 -0.062 0.000 0.703 44 K N -1.916 118.450 120.400 -0.056 0.000 2.149 44 K HA 0.203 4.513 4.320 -0.017 0.000 0.241 44 K C -1.063 175.498 176.600 -0.064 0.000 1.083 44 K CA -0.912 55.350 56.287 -0.042 0.000 0.885 44 K CB 1.639 34.113 32.500 -0.042 0.000 1.374 44 K HN -0.306 7.893 8.250 -0.085 0.000 0.511 45 N N -1.192 117.484 118.700 -0.040 0.000 2.879 45 N HA 0.397 5.084 4.740 -0.089 0.000 0.329 45 N C -1.057 174.411 175.510 -0.070 0.000 1.337 45 N CA -0.597 52.429 53.050 -0.040 0.000 0.844 45 N CB 1.268 39.781 38.487 0.044 0.000 1.236 45 N HN 0.033 8.400 8.380 -0.023 0.000 0.601 46 S N -1.445 114.228 115.700 -0.044 0.000 2.697 46 S HA 0.242 4.685 4.470 -0.045 0.000 0.289 46 S C -1.148 173.455 174.600 0.005 0.000 1.149 46 S CA -0.764 57.412 58.200 -0.040 0.000 0.850 46 S CB 1.094 64.249 63.200 -0.075 0.000 1.151 46 S HN 0.304 8.614 8.310 0.000 0.000 0.491 47 A N 1.497 124.320 122.820 0.004 0.000 2.579 47 A HA 0.412 4.748 4.320 0.028 0.000 0.273 47 A C -0.635 176.966 177.584 0.028 0.000 1.363 47 A CA 0.221 52.270 52.037 0.019 0.000 0.953 47 A CB -0.391 18.616 19.000 0.011 0.000 1.034 47 A HN 0.321 8.466 8.150 -0.008 0.000 0.536 48 L N -5.417 115.829 121.223 0.039 0.000 2.860 48 L HA 0.192 4.559 4.340 0.045 0.000 0.251 48 L C -1.716 175.204 176.870 0.084 0.000 1.041 48 L CA 0.391 55.261 54.840 0.050 0.000 0.985 48 L CB 1.255 43.336 42.059 0.036 0.000 1.656 48 L HN -0.546 7.604 8.230 0.039 0.103 0.526 49 V N -6.079 113.904 119.914 0.113 0.000 2.656 49 V HA 0.497 4.897 4.120 0.153 -0.188 0.307 49 V C -1.315 174.904 176.094 0.209 0.000 1.051 49 V CA -3.569 58.839 62.300 0.180 0.000 0.893 49 V CB 3.002 34.988 31.823 0.271 0.000 0.999 49 V HN -0.565 7.680 8.190 0.092 0.000 0.426 50 K N 4.934 125.433 120.400 0.165 0.000 2.228 50 K HA 0.046 4.450 4.320 0.140 0.000 0.284 50 K C -0.867 175.757 176.600 0.041 0.000 1.088 50 K CA -0.462 55.897 56.287 0.121 0.000 0.941 50 K CB -0.807 31.790 32.500 0.162 0.000 1.158 50 K HN -0.088 8.102 8.250 0.168 0.161 0.438 51 Y N 5.829 126.117 120.300 -0.021 0.000 2.568 51 Y HA -0.123 4.495 4.550 0.113 0.000 0.338 51 Y C -0.410 175.494 175.900 0.006 0.000 1.245 51 Y CA -0.597 57.530 58.100 0.045 0.000 1.667 51 Y CB -0.908 37.586 38.460 0.057 0.000 1.568 51 Y HN -0.111 8.360 8.280 0.319 0.000 0.471 52 V N 2.494 122.346 119.914 -0.103 0.000 2.287 52 V HA 0.203 4.335 4.120 0.020 0.000 0.246 52 V C -1.165 174.928 176.094 -0.000 0.000 1.165 52 V CA -1.928 60.339 62.300 -0.056 0.000 1.088 52 V CB -2.473 29.273 31.823 -0.129 0.000 1.242 52 V HN -0.013 7.967 8.190 -0.351 0.000 0.497 53 c N 4.333 122.983 118.600 0.083 0.000 2.466 53 c HA 0.753 5.594 4.570 0.146 -0.184 0.379 53 c C 0.384 174.509 174.090 0.059 0.000 1.251 53 c CA -2.364 54.026 56.329 0.101 0.000 2.263 53 c CB 0.776 43.346 42.510 0.100 0.000 2.511 53 c HN -0.132 8.158 8.230 0.101 0.000 0.573 54 c N 0.122 118.755 118.600 0.055 0.000 3.307 54 c HA 0.360 4.951 4.570 0.035 0.000 0.333 54 c C -1.957 172.155 174.090 0.037 0.000 1.291 54 c CA -0.899 55.453 56.329 0.039 0.000 1.273 54 c CB 2.658 45.188 42.510 0.034 0.000 1.580 54 c HN 0.670 8.941 8.230 0.069 0.000 0.481 55 N N 0.191 118.908 118.700 0.030 0.000 2.291 55 N HA 0.037 4.852 4.740 0.030 -0.056 0.244 55 N C -1.302 174.223 175.510 0.024 0.000 1.216 55 N CA -0.301 52.765 53.050 0.027 0.000 0.879 55 N CB 0.763 39.263 38.487 0.021 0.000 1.167 55 N HN 0.186 8.583 8.380 0.027 0.000 0.515 56 T N -0.370 114.200 114.554 0.025 0.000 2.801 56 T HA 0.124 4.486 4.350 0.020 0.000 0.324 56 T C 0.923 175.637 174.700 0.024 0.000 1.088 56 T CA -0.729 61.385 62.100 0.023 0.000 0.975 56 T CB 0.723 69.605 68.868 0.024 0.000 1.316 56 T HN -0.720 7.472 8.240 0.028 0.065 0.533 57 D N -1.232 119.181 120.400 0.021 0.000 2.309 57 D HA -0.212 4.439 4.640 0.020 0.000 0.212 57 D C 0.740 177.057 176.300 0.028 0.000 0.968 57 D CA 2.901 56.914 54.000 0.021 0.000 0.882 57 D CB -0.412 40.398 40.800 0.015 0.000 0.918 57 D HN 0.344 8.726 8.370 0.019 0.000 0.503 58 R N -4.519 116.000 120.500 0.032 0.000 2.391 58 R HA 0.031 4.483 4.340 0.046 -0.084 0.249 58 R C -0.550 175.774 176.300 0.040 0.000 0.957 58 R CA -0.773 55.351 56.100 0.041 0.000 1.093 58 R CB -1.854 28.472 30.300 0.043 0.000 1.156 58 R HN -0.274 7.962 8.270 0.029 0.051 0.526 59 c N -5.156 113.466 118.600 0.037 0.000 3.301 59 c HA 0.097 4.692 4.570 0.042 0.000 0.172 59 c C -1.963 172.150 174.090 0.037 0.000 2.629 59 c CA 0.192 56.544 56.329 0.039 0.000 0.959 59 c CB 1.039 43.573 42.510 0.040 0.000 1.292 59 c HN 0.129 8.180 8.230 0.034 0.198 0.693 60 N N 0.000 118.719 118.700 0.032 0.000 1.763 60 N HA 0.000 4.757 4.740 0.028 0.000 0.220 60 N CA 0.000 53.066 53.050 0.027 0.000 0.885 60 N CB 0.000 38.501 38.487 0.024 0.000 1.341 60 N HN 0.000 8.274 8.380 0.031 0.125 0.667