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 1i02_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 4.370 4.340 0.051 0.000 0.249 1 L C 0.000 176.925 176.870 0.092 0.000 1.165 1 L CA 0.000 54.877 54.840 0.062 0.000 0.813 1 L CB 0.000 42.091 42.059 0.054 0.000 0.961 2 K N 1.584 122.048 120.400 0.106 0.000 2.443 2 K HA 0.657 5.126 4.320 0.168 -0.049 0.251 2 K C -2.051 174.639 176.600 0.150 0.000 0.972 2 K CA -2.657 53.737 56.287 0.178 0.000 0.833 2 K CB 2.796 35.490 32.500 0.325 0.000 1.317 2 K HN -0.307 8.195 8.250 0.075 -0.207 0.441 3 c N -1.966 116.743 118.600 0.182 0.000 2.848 3 c HA 0.333 5.049 4.570 0.076 -0.099 0.317 3 c C -0.886 173.293 174.090 0.149 0.000 1.260 3 c CA -0.638 55.762 56.329 0.119 0.000 1.656 3 c CB 4.248 46.813 42.510 0.091 0.000 2.174 3 c HN 1.039 9.268 8.230 0.213 0.129 0.479 4 N N 1.104 119.846 118.700 0.070 0.000 2.345 4 N HA -0.226 4.581 4.740 0.111 0.000 0.243 4 N C -0.838 174.699 175.510 0.044 0.000 1.246 4 N CA 1.135 54.219 53.050 0.057 0.000 0.863 4 N CB 0.842 39.313 38.487 -0.026 0.000 1.096 4 N HN 0.056 8.533 8.380 0.030 -0.079 0.446 5 K N -0.361 120.064 120.400 0.042 0.000 2.118 5 K HA 0.092 4.448 4.320 0.059 0.000 0.267 5 K C -0.101 176.451 176.600 -0.080 0.000 0.991 5 K CA -1.579 54.729 56.287 0.034 0.000 0.916 5 K CB 1.488 34.102 32.500 0.190 0.000 1.041 5 K HN -0.195 8.078 8.250 0.039 0.000 0.455 6 L N 1.744 122.941 121.223 -0.042 0.000 2.123 6 L HA -0.331 3.948 4.340 -0.101 0.000 0.217 6 L C -0.644 176.144 176.870 -0.137 0.000 1.081 6 L CA 2.458 57.253 54.840 -0.075 0.000 0.772 6 L CB 0.291 42.343 42.059 -0.012 0.000 0.890 6 L HN 0.387 8.621 8.230 0.007 0.000 0.437 7 V N -4.293 115.484 119.914 -0.228 0.000 2.498 7 V HA 0.140 4.113 4.120 -0.246 0.000 0.279 7 V C -1.213 174.553 176.094 -0.548 0.000 1.048 7 V CA -2.442 59.607 62.300 -0.419 0.000 0.967 7 V CB 1.117 32.562 31.823 -0.629 0.000 0.988 7 V HN -0.598 7.473 8.190 -0.163 0.022 0.473 8 P HA 0.025 4.310 4.420 -0.224 0.000 0.249 8 P C -1.736 175.387 177.300 -0.295 0.000 1.686 8 P CA 1.060 64.002 63.100 -0.264 0.000 0.873 8 P CB -1.515 30.085 31.700 -0.167 0.000 1.828 9 L N -3.762 117.143 121.223 -0.530 0.000 2.658 9 L HA 0.137 4.400 4.340 -0.128 0.000 0.222 9 L C -0.836 175.960 176.870 -0.123 0.000 1.033 9 L CA 0.479 55.122 54.840 -0.328 0.000 0.949 9 L CB 2.076 43.940 42.059 -0.325 0.000 1.698 9 L HN 0.304 7.921 8.230 -0.842 0.107 0.498 10 F N -4.825 115.180 119.950 0.091 0.000 2.697 10 F HA 0.470 5.154 4.527 0.263 0.000 0.386 10 F C -1.822 174.115 175.800 0.229 0.000 1.154 10 F CA -2.242 55.835 58.000 0.128 0.000 1.108 10 F CB 0.717 39.681 39.000 -0.059 0.000 1.429 10 F HN -0.724 6.454 8.300 -1.870 0.000 0.509 11 Y N -6.970 113.461 120.300 0.219 0.000 2.609 11 Y HA 0.134 4.769 4.550 0.059 -0.049 0.336 11 Y C -2.210 173.760 175.900 0.118 0.000 1.129 11 Y CA -1.825 56.337 58.100 0.104 0.000 1.040 11 Y CB 2.062 40.552 38.460 0.049 0.000 1.310 11 Y HN -0.176 7.878 8.280 -0.377 0.000 0.460 12 K N -0.720 119.767 120.400 0.144 0.000 2.132 12 K HA 0.418 4.728 4.320 -0.017 0.000 0.241 12 K C -0.934 175.741 176.600 0.125 0.000 1.000 12 K CA -2.525 53.803 56.287 0.069 0.000 0.911 12 K CB 2.968 35.521 32.500 0.088 0.000 1.093 12 K HN 0.804 9.078 8.250 0.193 0.092 0.460 13 T N 2.019 116.624 114.554 0.085 0.000 2.944 13 T HA 0.252 4.692 4.350 0.149 0.000 0.284 13 T C -0.800 173.960 174.700 0.100 0.000 1.010 13 T CA -0.862 61.301 62.100 0.106 0.000 1.025 13 T CB 1.743 70.651 68.868 0.067 0.000 1.079 13 T HN -0.140 8.131 8.240 0.050 0.000 0.516 14 c N 1.534 120.191 118.600 0.095 0.000 2.626 14 c HA 0.440 5.064 4.570 0.090 0.000 0.310 14 c C -2.295 171.833 174.090 0.064 0.000 1.191 14 c CA -2.760 53.621 56.329 0.086 0.000 1.517 14 c CB 0.864 43.431 42.510 0.095 0.000 2.102 14 c HN 0.733 8.936 8.230 0.096 0.085 0.479 15 P HA -0.038 4.404 4.420 0.037 0.000 0.271 15 P C -1.056 176.266 177.300 0.036 0.000 1.244 15 P CA -0.603 62.520 63.100 0.039 0.000 0.793 15 P CB 0.519 32.238 31.700 0.031 0.000 0.984 16 A N 0.103 122.940 122.820 0.029 0.000 2.524 16 A HA -0.162 4.175 4.320 0.028 0.000 0.250 16 A C 1.055 178.653 177.584 0.023 0.000 1.078 16 A CA 1.586 53.638 52.037 0.025 0.000 0.761 16 A CB -0.261 18.751 19.000 0.020 0.000 1.012 16 A HN 0.054 8.219 8.150 0.026 0.000 0.500 17 G N 2.839 111.653 108.800 0.024 0.000 2.254 17 G HA2 -0.215 3.757 3.960 0.019 0.000 0.225 17 G HA3 -0.215 3.755 3.960 0.017 0.000 0.225 17 G C -0.585 174.331 174.900 0.027 0.000 1.003 17 G CA -0.097 45.016 45.100 0.021 0.000 0.622 17 G HN 0.271 8.576 8.290 0.026 0.000 0.507 18 K N 2.720 123.141 120.400 0.035 0.000 2.257 18 K HA 0.129 4.474 4.320 0.041 0.000 0.270 18 K C -0.956 175.678 176.600 0.057 0.000 1.098 18 K CA -1.089 55.226 56.287 0.046 0.000 0.943 18 K CB 0.100 32.631 32.500 0.052 0.000 1.316 18 K HN -0.417 7.767 8.250 0.035 0.087 0.447 19 N N 1.804 120.535 118.700 0.052 0.000 2.187 19 N HA 0.036 4.810 4.740 0.057 0.000 0.212 19 N C -1.165 174.383 175.510 0.063 0.000 1.152 19 N CA -0.380 52.702 53.050 0.053 0.000 0.872 19 N CB 0.594 39.103 38.487 0.038 0.000 1.025 19 N HN -0.211 8.197 8.380 0.046 0.000 0.514 20 L N 1.126 122.395 121.223 0.077 0.000 2.260 20 L HA 0.441 5.023 4.340 0.080 -0.195 0.289 20 L C -1.488 175.464 176.870 0.138 0.000 1.057 20 L CA -0.579 54.318 54.840 0.095 0.000 0.811 20 L CB 0.915 43.029 42.059 0.092 0.000 1.184 20 L HN -0.509 7.698 8.230 0.075 0.068 0.429 21 c N 6.638 125.310 118.600 0.120 0.000 2.373 21 c HA 0.428 5.238 4.570 0.149 -0.150 0.354 21 c C -0.006 174.176 174.090 0.154 0.000 1.249 21 c CA -0.861 55.540 56.329 0.120 0.000 1.784 21 c CB -1.956 40.587 42.510 0.055 0.000 2.408 21 c HN 0.875 9.064 8.230 0.092 0.096 0.542 22 Y N 3.559 123.920 120.300 0.101 0.000 2.352 22 Y HA 1.033 5.874 4.550 0.143 -0.205 0.326 22 Y C -1.659 174.326 175.900 0.143 0.000 1.166 22 Y CA -2.984 55.199 58.100 0.139 0.000 1.182 22 Y CB 2.520 41.079 38.460 0.165 0.000 1.216 22 Y HN -0.006 8.411 8.280 0.384 0.093 0.474 23 K N 5.116 125.564 120.400 0.079 0.000 2.613 23 K HA 0.570 4.931 4.320 -0.265 -0.200 0.248 23 K C -1.799 174.965 176.600 0.272 0.000 0.959 23 K CA -1.222 55.077 56.287 0.021 0.000 0.855 23 K CB 3.472 36.023 32.500 0.086 0.000 1.143 23 K HN 0.718 9.061 8.250 0.314 0.096 0.437 24 M N 8.585 128.275 119.600 0.150 0.000 2.129 24 M HA 0.608 4.908 4.480 -0.576 -0.165 0.348 24 M C -2.175 174.159 176.300 0.057 0.000 1.116 24 M CA -0.532 54.658 55.300 -0.183 0.000 1.022 24 M CB 2.315 34.758 32.600 -0.262 0.000 1.599 24 M HN 0.872 9.094 8.290 0.071 0.111 0.449 25 F N 2.008 121.813 119.950 -0.242 0.000 2.745 25 F HA 0.515 4.969 4.527 -0.120 0.000 0.316 25 F C -2.955 172.778 175.800 -0.112 0.000 1.155 25 F CA -2.199 55.718 58.000 -0.138 0.000 0.937 25 F CB 1.705 40.650 39.000 -0.092 0.000 1.361 25 F HN 0.420 8.152 8.300 -0.947 0.000 0.472 26 M N 0.019 119.667 119.600 0.081 0.000 2.105 26 M HA 0.269 4.700 4.480 -0.081 0.000 0.350 26 M C 1.305 177.646 176.300 0.068 0.000 1.308 26 M CA -1.531 53.771 55.300 0.003 0.000 1.108 26 M CB -0.171 32.448 32.600 0.032 0.000 1.622 26 M HN 0.555 8.953 8.290 0.180 0.000 0.468 27 V N 7.427 127.331 119.914 -0.016 0.000 2.353 27 V HA -0.558 3.612 4.120 0.084 0.000 0.260 27 V C 0.555 176.707 176.094 0.097 0.000 1.091 27 V CA 3.562 65.892 62.300 0.049 0.000 1.088 27 V CB 0.031 31.855 31.823 0.001 0.000 0.672 27 V HN 0.709 8.841 8.190 -0.098 0.000 0.455 28 A N -2.883 119.978 122.820 0.068 0.000 1.978 28 A HA -0.098 4.250 4.320 0.046 0.000 0.220 28 A C 0.607 178.234 177.584 0.071 0.000 1.170 28 A CA 1.817 53.888 52.037 0.057 0.000 0.636 28 A CB 0.046 19.069 19.000 0.039 0.000 0.810 28 A HN -0.279 7.867 8.150 0.047 0.032 0.448 29 T N -1.671 112.949 114.554 0.109 0.000 2.947 29 T HA 0.504 4.879 4.350 0.041 0.000 0.337 29 T C -1.137 173.630 174.700 0.111 0.000 1.139 29 T CA -3.359 58.790 62.100 0.082 0.000 0.992 29 T CB 0.080 68.987 68.868 0.064 0.000 1.043 29 T HN -0.007 8.174 8.240 0.139 0.142 0.498 30 P HA -0.071 4.444 4.420 0.159 0.000 0.212 30 P C -0.545 176.572 177.300 -0.306 0.000 1.180 30 P CA 1.802 64.891 63.100 -0.018 0.000 0.902 30 P CB 0.275 31.980 31.700 0.009 0.000 0.778 31 K N -3.808 116.470 120.400 -0.204 0.000 2.596 31 K HA 0.101 4.228 4.320 -0.321 0.000 0.211 31 K C -0.364 176.104 176.600 -0.220 0.000 1.046 31 K CA -0.614 55.529 56.287 -0.239 0.000 1.202 31 K CB -0.467 31.949 32.500 -0.140 0.000 0.925 31 K HN 0.076 8.256 8.250 -0.117 0.000 0.486 32 V N 1.347 121.124 119.914 -0.228 0.000 2.575 32 V HA 0.246 4.283 4.120 -0.139 0.000 0.281 32 V C -2.466 173.550 176.094 -0.130 0.000 1.087 32 V CA -2.389 59.825 62.300 -0.144 0.000 1.193 32 V CB -0.006 31.773 31.823 -0.073 0.000 1.426 32 V HN -0.740 7.207 8.190 -0.268 0.082 0.623 33 P HA 0.028 4.503 4.420 0.091 0.000 0.271 33 P C -0.680 176.613 177.300 -0.013 0.000 1.233 33 P CA -0.662 62.382 63.100 -0.093 0.000 0.789 33 P CB 0.566 32.123 31.700 -0.239 0.000 0.951 34 V N -4.684 115.260 119.914 0.051 0.000 3.263 34 V HA 0.187 4.316 4.120 0.015 0.000 0.248 34 V C 0.044 176.153 176.094 0.026 0.000 1.145 34 V CA -0.151 62.167 62.300 0.031 0.000 1.107 34 V CB 1.192 33.041 31.823 0.043 0.000 0.797 34 V HN -0.033 8.228 8.190 0.118 0.000 0.467 35 K N 0.520 120.938 120.400 0.029 0.000 2.498 35 K HA 0.256 4.578 4.320 0.003 0.000 0.254 35 K C -2.447 174.064 176.600 -0.148 0.000 0.933 35 K CA -0.704 55.586 56.287 0.005 0.000 0.806 35 K CB 3.932 36.504 32.500 0.119 0.000 1.301 35 K HN -0.517 7.765 8.250 0.054 0.000 0.432 36 R N 3.581 123.919 120.500 -0.271 0.000 2.531 36 R HA 0.818 4.917 4.340 -0.777 -0.225 0.293 36 R C -1.933 174.049 176.300 -0.529 0.000 1.124 36 R CA -1.143 54.655 56.100 -0.503 0.000 0.945 36 R CB 2.693 32.848 30.300 -0.241 0.000 1.195 36 R HN 0.357 8.534 8.270 -0.156 0.000 0.433 37 G N 2.518 110.706 108.800 -1.021 0.000 3.265 37 G HA2 0.344 4.273 3.960 -0.052 0.000 0.171 37 G HA3 0.344 4.432 3.960 0.213 0.000 0.171 37 G C -2.463 172.523 174.900 0.144 0.000 1.110 37 G CA -0.450 44.549 45.100 -0.169 0.000 0.855 37 G HN 0.439 7.242 8.290 -2.326 0.091 0.658 38 c N 0.272 119.167 118.600 0.491 0.000 2.561 38 c HA 0.730 5.597 4.570 0.288 -0.124 0.319 38 c C -1.209 173.098 174.090 0.362 0.000 1.198 38 c CA -0.497 56.050 56.329 0.364 0.000 1.665 38 c CB 1.915 44.548 42.510 0.204 0.000 2.258 38 c HN 0.204 8.775 8.230 0.569 0.000 0.493 39 I N 0.809 121.523 120.570 0.240 0.000 3.006 39 I HA 0.231 4.412 4.170 0.017 0.000 0.306 39 I C -2.241 173.917 176.117 0.069 0.000 1.250 39 I CA -0.948 60.411 61.300 0.098 0.000 0.996 39 I CB 4.907 42.978 38.000 0.119 0.000 1.261 39 I HN 0.919 9.143 8.210 0.222 0.120 0.442 40 D N 0.877 121.291 120.400 0.024 0.000 2.454 40 D HA 0.047 4.709 4.640 0.035 0.000 0.214 40 D C -1.555 174.751 176.300 0.009 0.000 1.088 40 D CA 0.481 54.494 54.000 0.021 0.000 0.855 40 D CB 0.938 41.744 40.800 0.009 0.000 1.025 40 D HN 0.165 8.531 8.370 -0.007 0.000 0.502 41 V N -1.490 118.419 119.914 -0.008 0.000 2.624 41 V HA 0.041 4.159 4.120 -0.004 0.000 0.294 41 V C -2.084 173.988 176.094 -0.038 0.000 1.077 41 V CA -1.490 60.799 62.300 -0.019 0.000 0.905 41 V CB 1.527 33.330 31.823 -0.034 0.000 1.025 41 V HN -0.824 7.354 8.190 -0.019 0.000 0.440 42 c N 7.948 126.541 118.600 -0.012 0.000 2.637 42 c HA 0.174 4.733 4.570 -0.018 0.000 0.418 42 c C -1.032 173.002 174.090 -0.094 0.000 1.319 42 c CA -2.210 54.108 56.329 -0.018 0.000 1.949 42 c CB -1.222 41.318 42.510 0.051 0.000 2.639 42 c HN 0.330 8.566 8.230 0.009 0.000 0.594 43 P HA 0.006 4.286 4.420 -0.234 0.000 0.310 43 P C -1.822 175.380 177.300 -0.163 0.000 1.309 43 P CA -0.502 62.421 63.100 -0.294 0.000 0.753 43 P CB 0.589 31.877 31.700 -0.687 0.000 1.491 44 K N -0.647 119.664 120.400 -0.149 0.000 2.274 44 K HA 0.150 4.449 4.320 -0.035 0.000 0.262 44 K C -0.856 175.738 176.600 -0.011 0.000 0.961 44 K CA -1.024 55.228 56.287 -0.057 0.000 0.833 44 K CB 0.867 33.335 32.500 -0.053 0.000 1.102 44 K HN -0.097 8.031 8.250 -0.204 0.000 0.436 45 S N 5.176 120.890 115.700 0.022 0.000 2.592 45 S HA 0.071 4.685 4.470 0.089 -0.091 0.271 45 S C -0.705 173.904 174.600 0.014 0.000 1.326 45 S CA 0.160 58.383 58.200 0.038 0.000 1.024 45 S CB 0.760 63.967 63.200 0.013 0.000 0.921 45 S HN 0.194 8.513 8.310 0.015 0.000 0.527 46 S N 1.736 117.443 115.700 0.011 0.000 3.144 46 S HA 0.142 4.614 4.470 0.002 0.000 0.325 46 S C 1.183 175.782 174.600 -0.002 0.000 1.161 46 S CA -0.431 57.771 58.200 0.004 0.000 0.920 46 S CB 0.997 64.203 63.200 0.010 0.000 1.340 46 S HN 0.145 8.357 8.310 0.011 0.105 0.681 47 L N 0.619 121.843 121.223 0.000 0.000 2.042 47 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 47 L C 0.415 177.282 176.870 -0.005 0.000 1.076 47 L CA 2.661 57.501 54.840 -0.000 0.000 0.749 47 L CB -0.202 41.859 42.059 0.002 0.000 0.893 47 L HN 0.384 8.615 8.230 0.002 0.000 0.432 48 L N -9.241 111.979 121.223 -0.005 0.000 3.255 48 L HA 0.358 4.689 4.340 -0.015 0.000 0.293 48 L C -1.604 175.249 176.870 -0.028 0.000 1.302 48 L CA -0.696 54.136 54.840 -0.012 0.000 0.977 48 L CB 0.284 42.342 42.059 -0.001 0.000 1.390 48 L HN -0.629 7.602 8.230 0.001 0.000 0.588 49 V N 1.178 121.067 119.914 -0.041 0.000 2.777 49 V HA 0.261 4.311 4.120 -0.117 0.000 0.306 49 V C -2.682 173.338 176.094 -0.124 0.000 1.112 49 V CA -1.079 61.187 62.300 -0.055 0.000 0.917 49 V CB 3.237 35.110 31.823 0.082 0.000 1.018 49 V HN -0.803 7.366 8.190 -0.035 0.000 0.426 50 K N 9.763 129.941 120.400 -0.371 0.000 2.668 50 K HA 0.385 4.579 4.320 -0.209 0.000 0.246 50 K C -2.654 173.548 176.600 -0.663 0.000 0.976 50 K CA -0.550 55.434 56.287 -0.505 0.000 0.902 50 K CB 2.747 34.736 32.500 -0.850 0.000 1.172 50 K HN -0.059 7.882 8.250 -0.516 0.000 0.452 51 Y N 4.723 124.875 120.300 -0.245 0.000 2.385 51 Y HA 0.271 4.978 4.550 -0.012 -0.165 0.341 51 Y C -0.026 175.897 175.900 0.039 0.000 0.965 51 Y CA -0.348 57.720 58.100 -0.053 0.000 1.180 51 Y CB 0.591 39.057 38.460 0.011 0.000 1.139 51 Y HN 0.252 8.665 8.280 0.223 0.000 0.502 52 V N 4.724 124.792 119.914 0.257 0.000 2.465 52 V HA -0.041 4.199 4.120 0.200 0.000 0.279 52 V C -1.375 174.864 176.094 0.241 0.000 1.045 52 V CA 0.388 62.843 62.300 0.257 0.000 0.938 52 V CB 1.560 33.594 31.823 0.350 0.000 0.986 52 V HN 0.696 8.958 8.190 0.291 0.103 0.467 53 c N 5.401 124.111 118.600 0.184 0.000 2.481 53 c HA 0.806 5.684 4.570 0.194 -0.192 0.324 53 c C -0.422 173.734 174.090 0.110 0.000 1.170 53 c CA -1.351 55.079 56.329 0.168 0.000 1.361 53 c CB 1.202 43.813 42.510 0.169 0.000 1.977 53 c HN 0.263 8.585 8.230 0.154 0.000 0.459 54 c N 3.213 121.869 118.600 0.093 0.000 2.507 54 c HA 0.437 5.042 4.570 0.058 0.000 0.319 54 c C -1.026 173.099 174.090 0.057 0.000 1.208 54 c CA -2.511 53.856 56.329 0.063 0.000 1.619 54 c CB 3.159 45.698 42.510 0.048 0.000 2.230 54 c HN 0.431 8.783 8.230 0.102 -0.061 0.492 55 N N 1.663 120.390 118.700 0.045 0.000 3.245 55 N HA 0.078 4.950 4.740 0.047 -0.103 0.296 55 N C -1.091 174.437 175.510 0.030 0.000 1.254 55 N CA -0.241 52.833 53.050 0.039 0.000 1.190 55 N CB -1.140 37.367 38.487 0.032 0.000 1.460 55 N HN 0.417 8.821 8.380 0.040 0.000 0.538 56 T N -2.218 112.354 114.554 0.030 0.000 2.731 56 T HA 0.044 4.403 4.350 0.016 0.000 0.300 56 T C -2.254 172.456 174.700 0.017 0.000 1.283 56 T CA -2.103 60.008 62.100 0.018 0.000 1.005 56 T CB 2.193 71.067 68.868 0.010 0.000 1.420 56 T HN -0.487 7.726 8.240 0.039 0.051 0.503 57 D N 0.553 120.955 120.400 0.002 0.000 2.325 57 D HA -0.079 4.672 4.640 0.012 -0.103 0.251 57 D C -0.304 175.981 176.300 -0.025 0.000 1.196 57 D CA 1.068 55.064 54.000 -0.007 0.000 0.866 57 D CB 0.297 41.082 40.800 -0.024 0.000 1.101 57 D HN 0.069 8.437 8.370 -0.003 0.000 0.476 58 R N 3.658 124.152 120.500 -0.010 0.000 2.992 58 R HA -0.446 3.897 4.340 0.010 0.003 0.263 58 R C -1.058 175.228 176.300 -0.024 0.000 0.902 58 R CA 1.135 57.221 56.100 -0.024 0.000 0.667 58 R CB -1.903 28.337 30.300 -0.100 0.000 1.504 58 R HN 0.353 8.548 8.270 0.020 0.086 0.489 59 c N -2.418 116.179 118.600 -0.005 0.000 3.512 59 c HA 0.222 4.781 4.570 -0.018 0.000 0.276 59 c C -1.687 172.400 174.090 -0.006 0.000 1.592 59 c CA -2.354 53.971 56.329 -0.006 0.000 1.803 59 c CB 1.172 43.687 42.510 0.008 0.000 2.996 59 c HN 0.040 8.277 8.230 0.010 0.000 0.590 60 N N 0.000 118.690 118.700 -0.017 0.000 1.763 60 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 60 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 60 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 60 N HN 0.000 8.370 8.380 -0.016 0.000 0.667