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 2crs_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVATP KVPVKRGcID VcPKSSLLVK 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 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 1 L C 0.000 176.874 176.870 0.006 0.000 1.165 1 L CA 0.000 54.840 54.840 0.001 0.000 0.813 1 L CB 0.000 42.064 42.059 0.008 0.000 0.961 2 K N 3.436 123.832 120.400 -0.007 0.000 2.512 2 K HA 0.869 5.315 4.320 0.034 -0.105 0.263 2 K C -1.366 175.232 176.600 -0.002 0.000 0.966 2 K CA -1.408 54.882 56.287 0.005 0.000 0.851 2 K CB 4.506 36.990 32.500 -0.028 0.000 1.395 2 K HN -0.223 8.288 8.250 -0.020 -0.272 0.440 3 c N -2.397 116.224 118.600 0.035 0.000 3.292 3 c HA 0.371 4.934 4.570 -0.011 0.000 0.369 3 c C -1.906 172.224 174.090 0.066 0.000 1.664 3 c CA -1.621 54.720 56.329 0.021 0.000 1.204 3 c CB 2.680 45.196 42.510 0.011 0.000 1.978 3 c HN 0.548 8.823 8.230 0.075 0.000 0.435 4 N N 0.002 118.709 118.700 0.012 0.000 2.476 4 N HA 0.447 5.350 4.740 0.043 -0.137 0.276 4 N C -1.233 174.261 175.510 -0.027 0.000 1.204 4 N CA 0.275 53.315 53.050 -0.016 0.000 0.974 4 N CB 2.391 40.811 38.487 -0.112 0.000 1.204 4 N HN -0.022 8.348 8.380 -0.016 0.000 0.543 5 K N -2.051 118.324 120.400 -0.043 0.000 2.533 5 K HA 0.326 4.617 4.320 -0.048 0.000 0.272 5 K C -1.012 175.562 176.600 -0.044 0.000 0.985 5 K CA -1.440 54.824 56.287 -0.038 0.000 0.876 5 K CB 3.833 36.325 32.500 -0.014 0.000 1.452 5 K HN -0.215 7.996 8.250 -0.066 0.000 0.439 6 L N -3.131 118.066 121.223 -0.044 0.000 2.240 6 L HA 0.047 4.362 4.340 -0.043 0.000 0.211 6 L C 0.144 177.000 176.870 -0.023 0.000 1.106 6 L CA 1.484 56.301 54.840 -0.040 0.000 0.793 6 L CB 0.018 42.048 42.059 -0.049 0.000 0.927 6 L HN 0.254 8.455 8.230 -0.047 0.000 0.446 7 V N -0.302 119.601 119.914 -0.017 0.000 2.975 7 V HA -0.134 3.980 4.120 -0.010 0.000 0.300 7 V C -0.804 175.289 176.094 -0.002 0.000 1.186 7 V CA -0.902 61.392 62.300 -0.009 0.000 1.311 7 V CB -0.632 31.187 31.823 -0.006 0.000 0.917 7 V HN -0.496 7.656 8.190 -0.020 0.026 0.512 8 P HA -0.028 4.400 4.420 0.013 0.000 0.259 8 P C -1.764 175.537 177.300 0.003 0.000 1.635 8 P CA 0.378 63.480 63.100 0.004 0.000 1.199 8 P CB -1.672 30.026 31.700 -0.004 0.000 1.850 9 L N -0.184 121.055 121.223 0.026 0.000 2.701 9 L HA 0.298 4.626 4.340 -0.021 0.000 0.203 9 L C -0.691 176.270 176.870 0.151 0.000 1.667 9 L CA 0.199 55.046 54.840 0.012 0.000 1.297 9 L CB 0.665 42.702 42.059 -0.037 0.000 1.693 9 L HN 0.084 8.323 8.230 0.050 0.021 0.488 10 F N -3.357 116.443 119.950 -0.250 0.000 1.814 10 F HA 0.172 4.621 4.527 -0.130 0.000 0.234 10 F C -2.398 173.289 175.800 -0.188 0.000 1.260 10 F CA 0.648 58.482 58.000 -0.276 0.000 1.272 10 F CB 1.516 40.204 39.000 -0.520 0.000 2.003 10 F HN -0.490 7.791 8.300 -0.032 0.000 0.142 11 Y N -5.292 115.092 120.300 0.139 0.000 2.545 11 Y HA 0.662 5.243 4.550 -0.037 -0.053 0.348 11 Y C -1.619 174.308 175.900 0.045 0.000 1.002 11 Y CA -2.595 55.518 58.100 0.021 0.000 1.039 11 Y CB 2.149 40.611 38.460 0.003 0.000 1.271 11 Y HN -0.432 7.221 8.280 -1.045 0.000 0.467 12 K N -0.486 120.058 120.400 0.239 0.000 2.261 12 K HA 0.348 4.776 4.320 0.181 0.000 0.242 12 K C -1.499 175.189 176.600 0.147 0.000 1.083 12 K CA -1.782 54.605 56.287 0.166 0.000 0.880 12 K CB 4.022 36.572 32.500 0.082 0.000 1.353 12 K HN 0.488 8.856 8.250 0.196 0.000 0.486 13 T N -0.034 114.581 114.554 0.102 0.000 2.888 13 T HA 0.426 4.939 4.350 0.067 -0.123 0.284 13 T C -0.770 173.963 174.700 0.054 0.000 1.017 13 T CA -0.983 61.160 62.100 0.072 0.000 1.022 13 T CB 1.340 70.246 68.868 0.064 0.000 1.013 13 T HN 0.045 8.339 8.240 0.092 0.000 0.465 14 c N 6.398 125.025 118.600 0.044 0.000 3.370 14 c HA 0.554 5.149 4.570 0.041 0.000 0.190 14 c C -1.687 172.422 174.090 0.033 0.000 1.647 14 c CA -3.655 52.699 56.329 0.041 0.000 1.277 14 c CB -1.935 40.605 42.510 0.049 0.000 2.037 14 c HN 0.523 8.776 8.230 0.039 0.000 0.537 15 P HA -0.055 4.376 4.420 0.018 0.000 0.214 15 P C 0.174 177.487 177.300 0.020 0.000 1.167 15 P CA 2.135 65.248 63.100 0.021 0.000 0.882 15 P CB 0.215 31.926 31.700 0.019 0.000 0.777 16 A N -1.780 121.053 122.820 0.021 0.000 1.984 16 A HA 0.002 4.332 4.320 0.016 0.000 0.214 16 A C 2.026 179.623 177.584 0.022 0.000 1.173 16 A CA 1.086 53.135 52.037 0.019 0.000 0.673 16 A CB -0.166 18.845 19.000 0.018 0.000 0.830 16 A HN -0.204 7.959 8.150 0.023 0.000 0.453 17 G N -0.970 107.847 108.800 0.027 0.000 2.484 17 G HA2 -0.173 3.804 3.960 0.029 0.000 0.215 17 G HA3 -0.173 3.808 3.960 0.036 0.000 0.215 17 G C -0.000 174.920 174.900 0.033 0.000 1.219 17 G CA 0.881 46.000 45.100 0.032 0.000 0.791 17 G HN 0.168 8.475 8.290 0.028 0.000 0.550 18 K N -3.139 117.283 120.400 0.037 0.000 2.092 18 K HA 0.207 4.544 4.320 0.029 0.000 0.252 18 K C -2.052 174.567 176.600 0.031 0.000 0.988 18 K CA -1.791 54.518 56.287 0.037 0.000 0.837 18 K CB 2.218 34.752 32.500 0.055 0.000 1.493 18 K HN -0.883 7.390 8.250 0.038 0.000 0.449 19 N N -2.605 116.113 118.700 0.029 0.000 2.116 19 N HA 0.156 4.908 4.740 0.020 0.000 0.230 19 N C -0.997 174.527 175.510 0.023 0.000 1.326 19 N CA -0.424 52.639 53.050 0.021 0.000 0.867 19 N CB 1.924 40.419 38.487 0.012 0.000 1.174 19 N HN -0.083 8.317 8.380 0.032 0.000 0.506 20 L N -2.482 118.765 121.223 0.039 0.000 2.341 20 L HA 0.304 4.661 4.340 0.029 0.000 0.254 20 L C -2.064 174.858 176.870 0.087 0.000 1.040 20 L CA -0.959 53.908 54.840 0.046 0.000 0.837 20 L CB 4.634 46.714 42.059 0.035 0.000 1.425 20 L HN -0.732 7.528 8.230 0.050 0.000 0.414 21 c N -0.512 118.141 118.600 0.088 0.000 2.383 21 c HA 0.690 5.504 4.570 0.140 -0.160 0.330 21 c C -0.904 173.267 174.090 0.135 0.000 1.168 21 c CA -1.083 55.308 56.329 0.103 0.000 1.374 21 c CB 0.056 42.587 42.510 0.035 0.000 2.014 21 c HN 0.391 8.655 8.230 0.058 0.000 0.439 22 Y N 2.459 122.755 120.300 -0.007 0.000 2.630 22 Y HA 1.013 5.690 4.550 -0.069 -0.168 0.337 22 Y C -2.307 173.612 175.900 0.033 0.000 1.051 22 Y CA -3.720 54.367 58.100 -0.022 0.000 1.121 22 Y CB 3.139 41.589 38.460 -0.016 0.000 1.299 22 Y HN 0.539 9.041 8.280 0.369 0.000 0.498 23 K N -2.221 118.072 120.400 -0.179 0.000 2.340 23 K HA 0.475 4.703 4.320 -0.335 -0.108 0.244 23 K C -1.300 175.356 176.600 0.094 0.000 0.973 23 K CA -1.519 54.681 56.287 -0.144 0.000 0.828 23 K CB 3.980 36.542 32.500 0.103 0.000 1.226 23 K HN 0.160 8.405 8.250 0.055 0.038 0.437 24 M N 1.278 120.995 119.600 0.194 0.000 2.053 24 M HA 0.280 5.165 4.480 0.411 -0.158 0.297 24 M C -1.869 174.698 176.300 0.445 0.000 0.921 24 M CA -0.820 54.679 55.300 0.332 0.000 0.918 24 M CB 2.563 35.294 32.600 0.219 0.000 1.499 24 M HN 0.133 8.415 8.290 0.121 0.080 0.422 25 F N 3.445 123.441 119.950 0.077 0.000 2.411 25 F HA 0.321 4.957 4.527 0.025 -0.094 0.324 25 F C -0.559 175.267 175.800 0.043 0.000 1.086 25 F CA -2.478 55.550 58.000 0.046 0.000 1.028 25 F CB 3.298 42.327 39.000 0.048 0.000 1.284 25 F HN 0.273 8.794 8.300 0.558 0.113 0.501 26 M N -1.966 117.731 119.600 0.162 0.000 2.263 26 M HA 0.246 4.789 4.480 0.106 0.000 0.295 26 M C -1.226 175.126 176.300 0.086 0.000 1.028 26 M CA -0.619 54.737 55.300 0.094 0.000 0.921 26 M CB 3.441 36.060 32.600 0.032 0.000 1.601 26 M HN 0.254 8.501 8.290 0.090 0.097 0.440 27 V N 3.963 123.925 119.914 0.080 0.000 3.170 27 V HA -0.010 4.153 4.120 0.072 0.000 0.354 27 V C 0.419 176.537 176.094 0.039 0.000 1.350 27 V CA -1.125 61.214 62.300 0.065 0.000 1.244 27 V CB -1.496 30.366 31.823 0.065 0.000 1.222 27 V HN -0.122 8.057 8.190 0.077 0.057 0.478 28 A N 1.114 123.952 122.820 0.030 0.000 1.997 28 A HA -0.262 4.068 4.320 0.018 0.000 0.221 28 A C 0.410 178.004 177.584 0.016 0.000 1.172 28 A CA 2.656 54.705 52.037 0.018 0.000 0.645 28 A CB -0.138 18.869 19.000 0.011 0.000 0.813 28 A HN 0.312 8.389 8.150 0.032 0.092 0.454 29 T N -5.701 108.864 114.554 0.018 0.000 3.994 29 T HA -0.053 4.308 4.350 0.018 0.000 0.343 29 T C -1.684 173.025 174.700 0.016 0.000 0.860 29 T CA 0.443 62.553 62.100 0.016 0.000 1.249 29 T CB -1.140 67.734 68.868 0.010 0.000 0.957 29 T HN -0.326 7.903 8.240 0.021 0.023 0.533 30 P HA 0.163 4.588 4.420 0.008 0.000 0.236 30 P C -1.284 176.022 177.300 0.010 0.000 1.177 30 P CA 0.319 63.423 63.100 0.006 0.000 0.773 30 P CB 0.169 31.867 31.700 -0.004 0.000 0.878 31 K N -3.417 116.995 120.400 0.018 0.000 7.188 31 K HA -0.355 4.265 4.320 0.057 -0.266 0.734 31 K C -1.670 174.921 176.600 -0.015 0.000 2.514 31 K CA 0.706 57.015 56.287 0.036 0.000 1.818 31 K CB -0.332 32.207 32.500 0.065 0.000 2.025 31 K HN -0.363 7.846 8.250 0.019 0.053 0.292 32 V N 1.676 121.548 119.914 -0.070 0.000 3.036 32 V HA 0.450 4.425 4.120 -0.242 0.000 0.280 32 V C -3.386 172.451 176.094 -0.429 0.000 1.497 32 V CA -3.074 59.096 62.300 -0.217 0.000 0.982 32 V CB 4.387 36.128 31.823 -0.136 0.000 1.171 32 V HN 0.107 8.282 8.190 -0.025 0.000 0.444 33 P HA 0.225 3.987 4.420 -1.265 -0.101 0.276 33 P C -1.859 175.202 177.300 -0.399 0.000 1.244 33 P CA -0.396 62.080 63.100 -1.040 0.000 0.801 33 P CB 1.249 32.163 31.700 -1.310 0.000 1.006 34 V N -1.981 117.796 119.914 -0.228 0.000 3.093 34 V HA 0.090 4.137 4.120 -0.123 0.000 0.251 34 V C -1.236 174.820 176.094 -0.063 0.000 1.719 34 V CA 0.565 62.797 62.300 -0.113 0.000 1.026 34 V CB 2.613 34.393 31.823 -0.071 0.000 0.926 34 V HN 0.349 8.429 8.190 -0.184 0.000 0.396 35 K N 2.062 122.440 120.400 -0.037 0.000 2.621 35 K HA 0.174 4.462 4.320 -0.053 0.000 0.233 35 K C -2.154 174.349 176.600 -0.162 0.000 0.972 35 K CA -0.990 55.265 56.287 -0.052 0.000 0.988 35 K CB 0.806 33.315 32.500 0.015 0.000 1.187 35 K HN -0.434 7.811 8.250 -0.009 0.000 0.471 36 R N 2.715 123.114 120.500 -0.169 0.000 2.393 36 R HA 0.471 4.715 4.340 -0.428 -0.161 0.315 36 R C -1.057 175.105 176.300 -0.231 0.000 0.952 36 R CA -1.361 54.589 56.100 -0.250 0.000 0.842 36 R CB 2.446 32.679 30.300 -0.111 0.000 1.163 36 R HN 0.142 8.344 8.270 -0.113 0.000 0.450 37 G N 0.988 109.589 108.800 -0.331 0.000 2.664 37 G HA2 0.214 4.139 3.960 -0.059 0.000 0.303 37 G HA3 0.214 4.143 3.960 -0.052 0.000 0.303 37 G C -3.442 171.459 174.900 0.003 0.000 1.243 37 G CA 0.154 45.190 45.100 -0.106 0.000 0.826 37 G HN 0.145 8.057 8.290 -0.630 0.000 0.498 38 c N -0.022 118.647 118.600 0.115 0.000 2.382 38 c HA 0.704 5.516 4.570 0.181 -0.133 0.327 38 c C -1.209 173.024 174.090 0.238 0.000 1.250 38 c CA -0.651 55.779 56.329 0.168 0.000 1.707 38 c CB 0.324 42.891 42.510 0.095 0.000 2.272 38 c HN 0.171 8.461 8.230 0.100 0.000 0.506 39 I N 1.062 121.772 120.570 0.232 0.000 3.074 39 I HA 0.286 4.513 4.170 0.095 0.000 0.310 39 I C -1.750 174.387 176.117 0.032 0.000 1.153 39 I CA -2.272 59.089 61.300 0.102 0.000 0.993 39 I CB 4.454 42.407 38.000 -0.079 0.000 1.237 39 I HN 0.116 8.350 8.210 0.232 0.115 0.443 40 D N -0.104 120.293 120.400 -0.004 0.000 2.369 40 D HA 0.184 5.119 4.640 0.004 -0.292 0.211 40 D C -0.732 175.552 176.300 -0.027 0.000 1.077 40 D CA 0.061 54.057 54.000 -0.007 0.000 0.842 40 D CB 0.875 41.673 40.800 -0.002 0.000 0.947 40 D HN 0.056 8.417 8.370 -0.015 0.000 0.509 41 V N -3.296 116.582 119.914 -0.060 0.000 3.156 41 V HA 0.212 4.309 4.120 -0.038 0.000 0.306 41 V C -1.771 174.264 176.094 -0.098 0.000 1.468 41 V CA -1.481 60.784 62.300 -0.059 0.000 1.047 41 V CB 3.951 35.747 31.823 -0.044 0.000 1.078 41 V HN -0.461 7.616 8.190 -0.088 0.060 0.468 42 c N -0.504 118.080 118.600 -0.027 0.000 3.327 42 c HA 0.205 4.770 4.570 -0.010 0.000 0.192 42 c C -1.341 172.858 174.090 0.182 0.000 1.603 42 c CA -1.202 55.187 56.329 0.100 0.000 1.222 42 c CB -0.507 42.072 42.510 0.115 0.000 1.981 42 c HN 0.300 8.527 8.230 -0.005 0.000 0.563 43 P HA 0.025 4.442 4.420 -0.005 0.000 0.235 43 P C -2.081 175.148 177.300 -0.119 0.000 1.725 43 P CA -0.273 62.808 63.100 -0.031 0.000 0.894 43 P CB -1.871 29.805 31.700 -0.040 0.000 1.704 44 K N 0.447 120.690 120.400 -0.262 0.000 2.477 44 K HA 0.191 4.352 4.320 -0.266 0.000 0.255 44 K C -2.255 173.822 176.600 -0.872 0.000 0.952 44 K CA -0.512 55.520 56.287 -0.425 0.000 0.826 44 K CB 2.542 34.856 32.500 -0.311 0.000 1.331 44 K HN -0.335 7.688 8.250 -0.216 0.097 0.437 45 S N 1.094 116.475 115.700 -0.532 0.000 2.779 45 S HA 0.060 4.231 4.470 -0.497 0.000 0.311 45 S C -1.865 172.620 174.600 -0.191 0.000 0.807 45 S CA 0.257 58.179 58.200 -0.464 0.000 0.761 45 S CB 0.345 63.280 63.200 -0.442 0.000 0.974 45 S HN 0.018 8.131 8.310 -0.327 0.000 0.518 46 S N 6.527 122.159 115.700 -0.112 0.000 3.939 46 S HA 0.501 4.939 4.470 -0.054 0.000 0.302 46 S C -0.403 174.185 174.600 -0.020 0.000 1.108 46 S CA -0.677 57.490 58.200 -0.055 0.000 1.225 46 S CB 1.023 64.195 63.200 -0.047 0.000 1.467 46 S HN 0.150 8.397 8.310 -0.104 0.000 0.735 47 L N -3.710 117.509 121.223 -0.007 0.000 2.858 47 L HA 0.450 4.798 4.340 0.013 0.000 0.251 47 L C -0.508 176.372 176.870 0.018 0.000 1.149 47 L CA 0.565 55.410 54.840 0.008 0.000 0.955 47 L CB 0.208 42.271 42.059 0.006 0.000 1.289 47 L HN 0.220 8.443 8.230 -0.011 0.000 0.542 48 L N 0.076 121.308 121.223 0.016 0.000 3.229 48 L HA 0.305 4.663 4.340 0.031 0.000 0.286 48 L C -2.134 174.760 176.870 0.039 0.000 1.239 48 L CA 0.161 55.017 54.840 0.026 0.000 1.035 48 L CB 1.453 43.521 42.059 0.016 0.000 1.408 48 L HN -0.569 7.614 8.230 0.007 0.051 0.593 49 V N -8.019 111.924 119.914 0.048 0.000 2.850 49 V HA 0.233 4.563 4.120 0.114 -0.142 0.276 49 V C -1.781 174.365 176.094 0.088 0.000 1.467 49 V CA -2.041 60.307 62.300 0.080 0.000 0.926 49 V CB 0.506 32.363 31.823 0.056 0.000 1.131 49 V HN -0.878 7.273 8.190 0.037 0.061 0.453 50 K N 5.806 126.304 120.400 0.164 0.000 2.419 50 K HA 0.223 4.622 4.320 0.132 0.000 0.246 50 K C -1.596 175.195 176.600 0.319 0.000 1.037 50 K CA -1.286 55.112 56.287 0.184 0.000 0.982 50 K CB 2.245 34.822 32.500 0.129 0.000 1.283 50 K HN -0.547 7.741 8.250 0.218 0.093 0.500 51 Y N -5.547 114.764 120.300 0.018 0.000 2.521 51 Y HA 0.602 5.419 4.550 0.107 -0.203 0.328 51 Y C -2.143 173.753 175.900 -0.006 0.000 1.151 51 Y CA -2.142 56.005 58.100 0.078 0.000 1.054 51 Y CB 2.532 41.106 38.460 0.190 0.000 1.338 51 Y HN -0.108 8.505 8.280 0.554 0.000 0.453 52 V N 3.735 123.554 119.914 -0.159 0.000 2.409 52 V HA 0.295 4.163 4.120 -0.420 0.000 0.290 52 V C -0.920 175.067 176.094 -0.179 0.000 1.017 52 V CA -1.488 60.636 62.300 -0.294 0.000 0.841 52 V CB 1.045 32.702 31.823 -0.276 0.000 1.003 52 V HN -0.090 8.070 8.190 0.013 0.038 0.426 53 c N 4.646 123.094 118.600 -0.253 0.000 2.364 53 c HA 0.545 5.315 4.570 0.061 -0.164 0.356 53 c C -0.190 173.851 174.090 -0.082 0.000 1.201 53 c CA -2.030 54.250 56.329 -0.082 0.000 2.227 53 c CB 0.897 43.336 42.510 -0.119 0.000 2.387 53 c HN 0.353 8.323 8.230 -0.434 0.000 0.546 54 c N 0.766 119.348 118.600 -0.031 0.000 3.239 54 c HA 0.231 4.771 4.570 -0.051 0.000 0.329 54 c C -2.206 171.873 174.090 -0.018 0.000 1.252 54 c CA 0.282 56.588 56.329 -0.038 0.000 1.323 54 c CB 2.321 44.806 42.510 -0.043 0.000 1.663 54 c HN 0.545 8.686 8.230 0.010 0.095 0.487 55 N N 3.481 122.167 118.700 -0.022 0.000 2.301 55 N HA 0.257 4.992 4.740 -0.007 0.000 0.247 55 N C -0.651 174.848 175.510 -0.018 0.000 1.347 55 N CA 0.397 53.439 53.050 -0.014 0.000 0.844 55 N CB 0.918 39.397 38.487 -0.012 0.000 1.332 55 N HN 0.400 8.762 8.380 -0.029 0.000 0.494 56 T N 0.025 114.565 114.554 -0.024 0.000 3.081 56 T HA 0.037 4.373 4.350 -0.022 0.000 0.255 56 T C -0.506 174.178 174.700 -0.027 0.000 1.113 56 T CA 1.174 63.259 62.100 -0.025 0.000 1.082 56 T CB 0.251 69.103 68.868 -0.027 0.000 0.939 56 T HN -0.574 7.650 8.240 -0.026 0.000 0.506 57 D N -0.472 119.911 120.400 -0.029 0.000 9.880 57 D HA -0.370 4.249 4.640 -0.036 0.000 0.292 57 D C -0.004 176.268 176.300 -0.046 0.000 2.792 57 D CA 1.313 55.291 54.000 -0.037 0.000 2.581 57 D CB -0.188 40.590 40.800 -0.036 0.000 1.070 57 D HN -0.477 7.833 8.370 -0.026 0.045 0.795 58 R N -0.293 120.172 120.500 -0.059 0.000 3.922 58 R HA -0.602 3.689 4.340 -0.081 0.000 0.447 58 R C -0.578 175.693 176.300 -0.048 0.000 1.035 58 R CA 2.191 58.252 56.100 -0.064 0.000 1.289 58 R CB -1.372 28.892 30.300 -0.060 0.000 1.906 58 R HN 0.673 8.907 8.270 -0.061 0.000 0.540 59 c N -5.978 112.596 118.600 -0.043 0.000 2.696 59 c HA 0.177 4.725 4.570 -0.036 0.000 0.264 59 c C -0.850 173.216 174.090 -0.041 0.000 1.288 59 c CA -1.958 54.347 56.329 -0.039 0.000 1.717 59 c CB -0.348 42.139 42.510 -0.037 0.000 1.893 59 c HN 0.131 8.248 8.230 -0.041 0.087 0.577 60 N N 0.000 118.674 118.700 -0.043 0.000 1.763 60 N HA 0.000 4.716 4.740 -0.040 0.000 0.220 60 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 60 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 60 N HN 0.000 8.298 8.380 -0.044 0.055 0.667