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 1f4s_1_P DATA FIRST_RESID -1 DATA SEQUENCE GSMADTRRRQ NHSCDPCRKG KRRCDAPENR NEANENGWVS CSNCKRWNKD DATA SEQUENCE CTFNWLSSQR SKNSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.901 174.900 0.001 0.000 0.946 -1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 0 S N -0.990 114.712 115.700 0.002 0.000 3.640 0 S HA 0.069 4.541 4.470 0.003 0.000 0.246 0 S C 0.457 175.059 174.600 0.004 0.000 1.133 0 S CA 1.080 59.282 58.200 0.003 0.000 0.882 0 S CB 1.389 64.591 63.200 0.002 0.000 1.015 0 S HN 0.214 8.525 8.310 0.002 0.000 0.469 1 M N -1.144 118.459 119.600 0.005 0.000 2.511 1 M HA 0.577 5.061 4.480 0.007 0.000 0.387 1 M C -1.312 174.993 176.300 0.008 0.000 1.112 1 M CA 0.079 55.383 55.300 0.007 0.000 0.921 1 M CB 0.834 33.438 32.600 0.007 0.000 1.501 1 M HN -0.386 7.906 8.290 0.004 0.000 0.538 2 A N -0.375 122.449 122.820 0.007 0.000 2.195 2 A HA 0.260 4.585 4.320 0.010 0.000 0.210 2 A C 0.080 177.669 177.584 0.009 0.000 1.165 2 A CA 0.578 52.620 52.037 0.008 0.000 0.806 2 A CB -0.008 18.995 19.000 0.005 0.000 0.847 2 A HN 0.019 8.172 8.150 0.005 0.000 0.482 3 D N -3.209 117.196 120.400 0.008 0.000 2.349 3 D HA 0.036 4.681 4.640 0.008 0.000 0.214 3 D C 0.361 176.667 176.300 0.009 0.000 1.063 3 D CA 1.472 55.477 54.000 0.008 0.000 0.847 3 D CB -0.101 40.703 40.800 0.006 0.000 0.933 3 D HN 0.088 8.413 8.370 0.007 0.049 0.513 4 T N -1.667 112.894 114.554 0.011 0.000 3.026 4 T HA 0.122 4.479 4.350 0.012 0.000 0.245 4 T C -0.346 174.364 174.700 0.016 0.000 1.004 4 T CA 0.745 62.852 62.100 0.013 0.000 1.069 4 T CB 1.312 70.188 68.868 0.012 0.000 1.005 4 T HN -0.228 7.948 8.240 0.011 0.070 0.472 5 R N -1.720 118.790 120.500 0.017 0.000 3.247 5 R HA 0.137 4.490 4.340 0.021 0.000 0.272 5 R C -2.094 174.219 176.300 0.023 0.000 0.916 5 R CA -0.521 55.592 56.100 0.021 0.000 0.799 5 R CB 0.373 30.688 30.300 0.024 0.000 1.579 5 R HN -0.766 7.513 8.270 0.015 0.000 0.469 6 R N 0.251 120.768 120.500 0.029 0.000 1.052 6 R HA -0.409 3.955 4.340 0.039 0.000 0.427 6 R C -0.549 175.770 176.300 0.031 0.000 1.365 6 R CA 1.332 57.451 56.100 0.032 0.000 1.346 6 R CB 0.229 30.545 30.300 0.027 0.000 3.713 6 R HN 0.470 8.758 8.270 0.031 0.000 0.503 7 R N 0.086 120.610 120.500 0.039 0.000 3.822 7 R HA -0.206 4.160 4.340 0.045 0.000 0.366 7 R C -1.445 174.881 176.300 0.043 0.000 1.137 7 R CA 1.397 57.520 56.100 0.038 0.000 0.933 7 R CB -2.059 28.253 30.300 0.020 0.000 1.522 7 R HN 0.378 8.677 8.270 0.048 0.000 0.519 8 Q N 0.297 120.128 119.800 0.052 0.000 2.250 8 Q HA -0.063 4.299 4.340 0.036 0.000 0.200 8 Q C -0.122 175.917 176.000 0.065 0.000 0.941 8 Q CA 1.286 57.117 55.803 0.046 0.000 0.872 8 Q CB 0.264 29.024 28.738 0.038 0.000 0.965 8 Q HN 0.319 8.622 8.270 0.055 0.000 0.480 9 N N -5.497 113.263 118.700 0.100 0.000 2.066 9 N HA -0.012 4.832 4.740 0.173 0.000 0.223 9 N C -2.050 173.601 175.510 0.235 0.000 1.403 9 N CA -0.187 52.954 53.050 0.153 0.000 0.766 9 N CB 0.445 38.982 38.487 0.084 0.000 1.207 9 N HN -0.421 8.018 8.380 0.100 0.000 0.545 10 H N -1.771 117.327 119.070 0.046 0.000 2.777 10 H HA -0.350 4.199 4.556 -0.011 0.000 0.264 10 H C -1.977 173.390 175.328 0.066 0.000 0.715 10 H CA 0.288 56.335 56.048 -0.001 0.000 0.840 10 H CB -0.505 29.206 29.762 -0.085 0.000 1.430 10 H HN 0.054 8.448 8.280 0.190 0.000 0.269 11 S N 2.733 118.361 115.700 -0.121 0.000 2.713 11 S HA 0.385 4.938 4.470 0.138 0.000 0.277 11 S C 0.051 174.630 174.600 -0.035 0.000 1.168 11 S CA -0.371 57.834 58.200 0.009 0.000 0.994 11 S CB 2.212 65.471 63.200 0.097 0.000 1.054 11 S HN -0.228 8.077 8.310 -0.008 0.000 0.555 12 C N -0.649 118.860 119.300 0.349 0.000 2.639 12 C HA 0.040 4.855 4.460 0.593 0.000 0.360 12 C C 1.217 176.423 174.990 0.360 0.000 1.351 12 C CA 0.495 59.822 59.018 0.515 0.000 2.408 12 C CB 0.505 28.576 27.740 0.552 0.000 2.517 12 C HN -0.129 8.322 8.230 0.368 0.000 0.696 13 D N 2.080 122.797 120.400 0.528 0.000 2.126 13 D HA -0.276 4.706 4.640 0.570 0.000 0.190 13 D C -0.022 176.340 176.300 0.103 0.000 1.001 13 D CA 5.106 59.294 54.000 0.313 0.000 0.841 13 D CB -1.441 39.099 40.800 -0.434 0.000 0.949 13 D HN -0.077 8.716 8.370 0.705 0.000 0.446 14 P HA 0.009 4.447 4.420 0.030 0.000 0.223 14 P C 1.100 178.493 177.300 0.155 0.000 1.151 14 P CA 1.692 64.847 63.100 0.091 0.000 0.787 14 P CB -0.397 31.372 31.700 0.114 0.000 0.788 15 C N -1.269 118.145 119.300 0.190 0.000 2.475 15 C HA -0.128 4.467 4.460 0.226 0.000 0.279 15 C C 2.698 177.777 174.990 0.148 0.000 1.322 15 C CA 2.338 61.471 59.018 0.192 0.000 1.734 15 C CB -1.280 26.577 27.740 0.194 0.000 2.005 15 C HN -0.287 7.906 8.230 0.209 0.163 0.495 16 R N -0.478 120.105 120.500 0.139 0.000 2.115 16 R HA -0.294 4.106 4.340 0.099 0.000 0.230 16 R C 1.780 178.130 176.300 0.084 0.000 1.111 16 R CA 3.019 59.186 56.100 0.112 0.000 0.976 16 R CB -0.191 30.189 30.300 0.134 0.000 0.870 16 R HN 0.149 8.517 8.270 0.163 0.000 0.445 17 K N -2.862 117.582 120.400 0.073 0.000 2.356 17 K HA 0.004 4.341 4.320 0.028 0.000 0.195 17 K C 0.928 177.540 176.600 0.020 0.000 1.037 17 K CA 1.202 57.509 56.287 0.033 0.000 1.014 17 K CB -0.154 32.347 32.500 0.003 0.000 0.815 17 K HN -0.553 7.636 8.250 0.088 0.114 0.507 18 G N -1.450 107.387 108.800 0.060 0.000 3.020 18 G HA2 -0.033 3.901 3.960 -0.044 0.000 0.217 18 G HA3 -0.033 4.041 3.960 0.115 -0.044 0.217 18 G C -0.528 174.428 174.900 0.094 0.000 1.144 18 G CA -0.656 44.474 45.100 0.050 0.000 0.760 18 G HN -0.376 7.737 8.290 0.099 0.236 0.548 19 K N -2.276 118.183 120.400 0.098 0.000 3.353 19 K HA -0.473 3.897 4.320 0.082 0.000 0.272 19 K C -1.846 174.832 176.600 0.129 0.000 1.071 19 K CA 0.798 57.142 56.287 0.094 0.000 0.789 19 K CB -1.156 31.383 32.500 0.066 0.000 1.325 19 K HN -0.233 8.020 8.250 0.093 0.053 0.464 20 R N -0.594 119.994 120.500 0.147 0.000 2.584 20 R HA 0.260 4.674 4.340 0.123 0.000 0.276 20 R C -1.831 174.539 176.300 0.116 0.000 1.046 20 R CA -2.461 53.726 56.100 0.145 0.000 0.906 20 R CB 3.022 33.445 30.300 0.205 0.000 1.215 20 R HN -0.080 8.170 8.270 0.144 0.106 0.449 21 R N 1.720 122.273 120.500 0.088 0.000 2.649 21 R HA 0.235 4.622 4.340 0.078 0.000 0.270 21 R C -0.609 175.736 176.300 0.075 0.000 1.105 21 R CA -0.327 55.818 56.100 0.075 0.000 1.193 21 R CB 0.946 31.280 30.300 0.057 0.000 1.120 21 R HN 0.060 8.378 8.270 0.081 0.000 0.561 22 C N -2.829 116.515 119.300 0.073 0.000 3.253 22 C HA 0.251 4.746 4.460 0.059 0.000 0.361 22 C C -0.671 174.350 174.990 0.051 0.000 1.498 22 C CA -1.105 57.958 59.018 0.075 0.000 1.163 22 C CB 2.329 30.139 27.740 0.117 0.000 1.687 22 C HN -0.127 8.144 8.230 0.068 0.000 0.430 23 D N 3.747 124.176 120.400 0.049 0.000 2.146 23 D HA -0.143 4.452 4.640 -0.074 0.000 0.209 23 D C 0.486 176.680 176.300 -0.177 0.000 0.973 23 D CA 1.687 55.648 54.000 -0.065 0.000 0.860 23 D CB 0.229 40.982 40.800 -0.078 0.000 1.015 23 D HN 0.068 8.502 8.370 0.107 0.000 0.465 24 A N 0.526 123.257 122.820 -0.149 0.000 2.488 24 A HA -0.098 3.776 4.320 -0.744 0.000 0.285 24 A C -1.886 175.526 177.584 -0.288 0.000 1.059 24 A CA -0.384 51.401 52.037 -0.420 0.000 0.977 24 A CB -0.649 18.151 19.000 -0.335 0.000 0.908 24 A HN 0.191 8.396 8.150 0.093 0.000 0.514 25 P HA 0.353 5.117 4.420 0.170 -0.242 0.344 25 P C 0.472 178.028 177.300 0.427 0.000 1.282 25 P CA -1.855 61.302 63.100 0.094 0.000 0.769 25 P CB 1.235 32.920 31.700 -0.026 0.000 1.561 26 E N -1.439 119.013 120.200 0.420 0.000 2.516 26 E HA -0.251 4.466 4.350 0.611 0.000 0.199 26 E C -0.413 176.300 176.600 0.187 0.000 1.069 26 E CA 1.573 58.190 56.400 0.361 0.000 0.876 26 E CB -0.225 29.547 29.700 0.120 0.000 0.843 26 E HN 0.635 9.167 8.360 0.287 0.000 0.530 27 N N -6.336 112.408 118.700 0.073 0.000 2.291 27 N HA 0.135 4.886 4.740 0.017 0.000 0.244 27 N C 0.227 175.660 175.510 -0.128 0.000 1.216 27 N CA -0.527 52.510 53.050 -0.021 0.000 0.879 27 N CB 0.022 38.475 38.487 -0.056 0.000 1.167 27 N HN -0.248 8.060 8.380 0.045 0.099 0.515 28 R N 1.077 121.458 120.500 -0.198 0.000 2.127 28 R HA -0.452 3.519 4.340 -0.615 0.000 0.238 28 R C 0.962 177.175 176.300 -0.145 0.000 1.134 28 R CA 4.345 60.195 56.100 -0.417 0.000 0.975 28 R CB -0.283 29.479 30.300 -0.897 0.000 0.865 28 R HN -0.229 7.853 8.270 -0.064 0.150 0.447 29 N N -2.474 116.211 118.700 -0.026 0.000 2.080 29 N HA -0.309 4.472 4.740 0.068 0.000 0.189 29 N C 1.559 177.081 175.510 0.020 0.000 1.036 29 N CA 3.812 56.886 53.050 0.040 0.000 0.846 29 N CB -0.716 37.813 38.487 0.071 0.000 1.015 29 N HN 0.302 8.666 8.380 0.008 0.021 0.423 30 E N 0.764 120.961 120.200 -0.005 0.000 2.333 30 E HA -0.244 4.109 4.350 0.005 0.000 0.198 30 E C 1.182 177.766 176.600 -0.027 0.000 1.007 30 E CA 2.528 58.920 56.400 -0.012 0.000 0.845 30 E CB -0.371 29.316 29.700 -0.022 0.000 0.766 30 E HN 0.201 8.499 8.360 -0.006 0.058 0.507 31 A N -0.027 122.756 122.820 -0.063 0.000 1.854 31 A HA -0.235 4.034 4.320 -0.086 0.000 0.214 31 A C 2.005 179.645 177.584 0.093 0.000 1.192 31 A CA 2.936 54.931 52.037 -0.069 0.000 0.611 31 A CB -0.550 18.255 19.000 -0.325 0.000 0.832 31 A HN 0.059 8.036 8.150 -0.083 0.123 0.442 32 N N -1.955 116.828 118.700 0.140 0.000 2.192 32 N HA -0.313 4.628 4.740 0.197 -0.083 0.188 32 N C 2.317 177.878 175.510 0.085 0.000 1.013 32 N CA 2.901 56.040 53.050 0.148 0.000 0.863 32 N CB -0.289 38.271 38.487 0.122 0.000 0.990 32 N HN -0.154 8.218 8.380 0.104 0.070 0.430 33 E N -0.248 119.986 120.200 0.056 0.000 2.077 33 E HA -0.247 4.125 4.350 0.037 0.000 0.193 33 E C 0.756 177.376 176.600 0.034 0.000 0.989 33 E CA 2.615 59.037 56.400 0.037 0.000 0.800 33 E CB 0.169 29.883 29.700 0.022 0.000 0.746 33 E HN -0.201 8.140 8.360 0.049 0.048 0.452 34 N N -3.251 115.469 118.700 0.034 0.000 2.276 34 N HA -0.021 4.734 4.740 0.025 0.000 0.212 34 N C -0.817 174.729 175.510 0.060 0.000 1.127 34 N CA -0.379 52.690 53.050 0.031 0.000 0.834 34 N CB 0.077 38.569 38.487 0.008 0.000 1.014 34 N HN -0.761 7.528 8.380 0.031 0.110 0.491 35 G N -1.622 107.229 108.800 0.085 0.000 3.038 35 G HA2 -0.333 3.779 3.960 0.104 0.000 0.241 35 G HA3 -0.333 3.678 3.960 0.085 0.000 0.241 35 G C -1.054 173.983 174.900 0.228 0.000 0.968 35 G CA 0.051 45.220 45.100 0.115 0.000 0.949 35 G HN -0.407 7.749 8.290 0.076 0.180 0.394 36 W N 5.592 126.867 121.300 -0.041 0.000 2.569 36 W HA 0.043 4.669 4.660 -0.058 0.000 0.644 36 W C -1.499 174.989 176.519 -0.050 0.000 1.960 36 W CA -0.748 56.562 57.345 -0.057 0.000 0.956 36 W CB 0.771 30.180 29.460 -0.084 0.000 3.306 36 W HN 0.014 8.357 8.180 0.271 0.000 0.694 37 V N -3.565 115.831 119.914 -0.863 0.000 6.957 37 V HA -0.010 3.837 4.120 -0.455 0.000 0.063 37 V C -2.821 172.606 176.094 -1.112 0.000 0.896 37 V CA 0.726 62.514 62.300 -0.853 0.000 0.694 37 V CB -0.075 31.343 31.823 -0.674 0.000 0.632 37 V HN -0.123 7.295 8.190 -1.286 0.000 0.762 38 S N -0.409 114.366 115.700 -1.543 0.000 2.590 38 S HA 0.298 4.370 4.470 -0.663 0.000 0.286 38 S C -1.027 173.198 174.600 -0.626 0.000 1.147 38 S CA -0.695 56.993 58.200 -0.853 0.000 0.963 38 S CB 1.672 64.615 63.200 -0.428 0.000 1.124 38 S HN -0.514 6.579 8.310 -2.028 0.000 0.458 39 C N 2.551 121.845 119.300 -0.009 0.000 2.934 39 C HA -0.032 4.938 4.460 0.726 -0.074 0.289 39 C C 1.684 176.697 174.990 0.039 0.000 1.390 39 C CA -0.895 58.321 59.018 0.330 0.000 1.947 39 C CB 0.960 28.897 27.740 0.328 0.000 2.186 39 C HN 0.194 8.480 8.230 0.093 0.000 0.702 40 S N 0.029 115.753 115.700 0.040 0.000 2.419 40 S HA -0.408 4.000 4.470 -0.104 0.000 0.233 40 S C 1.726 176.189 174.600 -0.228 0.000 1.016 40 S CA 3.123 61.270 58.200 -0.089 0.000 0.974 40 S CB -0.106 63.052 63.200 -0.069 0.000 0.786 40 S HN 0.026 8.616 8.310 0.106 -0.217 0.492 41 N N 2.791 121.399 118.700 -0.152 0.000 2.143 41 N HA -0.121 4.298 4.740 -0.535 0.000 0.190 41 N C 1.506 176.923 175.510 -0.156 0.000 1.058 41 N CA 3.178 56.101 53.050 -0.213 0.000 0.860 41 N CB 0.235 38.753 38.487 0.052 0.000 1.044 41 N HN -0.809 7.518 8.380 -0.033 0.034 0.445 42 C N 0.046 119.346 119.300 -0.001 0.000 2.395 42 C HA -0.293 4.272 4.460 0.093 -0.049 0.287 42 C C 2.520 177.458 174.990 -0.087 0.000 1.281 42 C CA 3.207 62.230 59.018 0.008 0.000 1.818 42 C CB -2.333 25.404 27.740 -0.005 0.000 1.990 42 C HN -0.122 8.138 8.230 0.050 0.000 0.516 43 K N 0.014 120.308 120.400 -0.176 0.000 1.967 43 K HA -0.235 3.972 4.320 -0.188 0.000 0.212 43 K C 2.760 179.211 176.600 -0.249 0.000 1.044 43 K CA 2.968 59.129 56.287 -0.210 0.000 0.942 43 K CB -0.457 31.915 32.500 -0.215 0.000 0.726 43 K HN -0.282 7.887 8.250 -0.169 -0.020 0.440 44 R N -1.691 118.537 120.500 -0.452 0.000 2.159 44 R HA -0.260 3.869 4.340 -0.352 0.000 0.237 44 R C 1.915 177.909 176.300 -0.509 0.000 1.131 44 R CA 2.755 58.486 56.100 -0.614 0.000 0.982 44 R CB -0.005 29.636 30.300 -1.098 0.000 0.868 44 R HN -0.342 7.628 8.270 -0.499 0.000 0.453 45 W N -4.061 117.227 121.300 -0.020 0.000 2.771 45 W HA 0.340 4.988 4.660 -0.020 0.000 0.412 45 W C -1.557 174.944 176.519 -0.031 0.000 0.965 45 W CA -2.031 55.302 57.345 -0.021 0.000 2.045 45 W CB -1.658 27.794 29.460 -0.014 0.000 1.176 45 W HN -0.250 7.676 8.180 -0.371 0.032 0.634 46 N N -1.976 116.772 118.700 0.081 0.000 2.704 46 N HA -0.542 4.274 4.740 -0.029 -0.093 0.259 46 N C -0.274 175.266 175.510 0.051 0.000 0.957 46 N CA 0.952 54.017 53.050 0.026 0.000 0.804 46 N CB -1.088 37.410 38.487 0.018 0.000 0.917 46 N HN -0.289 7.905 8.380 -0.001 0.186 0.545 47 K N -1.598 118.852 120.400 0.084 0.000 2.613 47 K HA -0.175 4.188 4.320 0.073 0.000 0.186 47 K C 0.103 176.719 176.600 0.026 0.000 1.126 47 K CA 1.458 57.793 56.287 0.079 0.000 1.230 47 K CB 0.271 32.852 32.500 0.135 0.000 1.713 47 K HN -0.268 7.914 8.250 0.097 0.127 0.491 48 D N -1.375 119.043 120.400 0.030 0.000 2.846 48 D HA 0.063 4.705 4.640 0.003 0.000 0.279 48 D C -1.211 175.137 176.300 0.079 0.000 1.222 48 D CA -0.597 53.414 54.000 0.019 0.000 0.769 48 D CB 0.664 41.450 40.800 -0.022 0.000 1.299 48 D HN 0.034 8.437 8.370 0.055 0.000 0.537 49 C N 1.938 121.279 119.300 0.070 0.000 2.075 49 C HA -0.222 4.368 4.460 0.217 0.000 0.436 49 C C -0.572 174.567 174.990 0.249 0.000 1.437 49 C CA 1.289 60.392 59.018 0.141 0.000 1.484 49 C CB -1.922 25.809 27.740 -0.014 0.000 2.727 49 C HN 0.372 8.607 8.230 0.008 0.000 0.622 50 T N 2.541 117.373 114.554 0.463 0.000 2.881 50 T HA 0.171 4.817 4.350 0.494 0.000 0.290 50 T C -0.922 174.473 174.700 1.159 0.000 1.000 50 T CA -1.647 60.853 62.100 0.667 0.000 0.978 50 T CB 3.038 72.232 68.868 0.543 0.000 0.997 50 T HN -0.913 7.622 8.240 0.491 0.000 0.443 51 F N 3.779 123.946 119.950 0.362 0.000 2.791 51 F HA 0.240 4.811 4.527 0.074 0.000 0.316 51 F C -0.927 174.849 175.800 -0.039 0.000 1.134 51 F CA -1.195 56.887 58.000 0.137 0.000 1.222 51 F CB 0.885 39.987 39.000 0.169 0.000 1.034 51 F HN 0.549 9.241 8.300 0.653 0.000 0.516 52 N N 0.918 119.744 118.700 0.210 0.000 2.426 52 N HA -0.170 4.622 4.740 0.087 0.000 0.205 52 N C 1.430 176.906 175.510 -0.056 0.000 1.040 52 N CA 2.833 55.960 53.050 0.129 0.000 0.990 52 N CB 0.801 39.451 38.487 0.272 0.000 1.215 52 N HN -0.043 8.560 8.380 0.499 0.077 0.491 53 W N -0.475 120.876 121.300 0.085 0.000 2.303 53 W HA -0.305 4.382 4.660 0.046 0.000 0.287 53 W C 1.228 177.772 176.519 0.043 0.000 1.213 53 W CA 1.521 58.899 57.345 0.056 0.000 1.203 53 W CB -0.952 28.540 29.460 0.054 0.000 1.136 53 W HN -0.053 8.606 8.180 0.798 0.000 0.547 54 L N -1.717 118.432 121.223 -1.791 0.000 2.023 54 L HA -0.109 3.214 4.340 -1.695 0.000 0.205 54 L C 1.834 178.324 176.870 -0.633 0.000 1.073 54 L CA 2.979 56.883 54.840 -1.560 0.000 0.745 54 L CB -0.751 40.397 42.059 -1.519 0.000 0.900 54 L HN -0.529 6.432 8.230 -2.188 -0.044 0.435 55 S N -1.371 114.095 115.700 -0.390 0.000 2.493 55 S HA -0.244 4.101 4.470 -0.209 0.000 0.243 55 S C 1.442 175.952 174.600 -0.150 0.000 0.991 55 S CA 2.538 60.619 58.200 -0.198 0.000 0.957 55 S CB -0.412 62.741 63.200 -0.078 0.000 0.756 55 S HN -0.507 7.383 8.310 -0.374 0.196 0.521 56 S N -1.765 113.842 115.700 -0.155 0.000 2.578 56 S HA 0.305 4.739 4.470 -0.061 0.000 0.228 56 S C -0.369 174.188 174.600 -0.072 0.000 1.022 56 S CA 0.466 58.622 58.200 -0.074 0.000 0.967 56 S CB 1.405 64.600 63.200 -0.009 0.000 0.914 56 S HN -0.096 7.883 8.310 -0.227 0.195 0.515 57 Q N 2.986 122.696 119.800 -0.150 0.000 2.107 57 Q HA -0.114 4.225 4.340 -0.002 0.000 0.195 57 Q C 1.373 177.313 176.000 -0.099 0.000 0.964 57 Q CA 2.510 58.258 55.803 -0.091 0.000 0.833 57 Q CB 0.540 29.200 28.738 -0.130 0.000 0.910 57 Q HN -0.221 7.663 8.270 -0.277 0.219 0.465 58 R N -3.586 116.812 120.500 -0.169 0.000 2.200 58 R HA -0.118 4.168 4.340 -0.089 0.000 0.208 58 R C 1.423 177.663 176.300 -0.100 0.000 1.033 58 R CA 2.197 58.221 56.100 -0.128 0.000 1.000 58 R CB 0.216 30.417 30.300 -0.166 0.000 0.906 58 R HN -0.411 7.701 8.270 -0.263 0.000 0.462 59 S N -2.409 113.227 115.700 -0.107 0.000 2.406 59 S HA -0.162 4.261 4.470 -0.078 0.000 0.228 59 S C 0.356 174.925 174.600 -0.051 0.000 1.020 59 S CA 1.818 59.970 58.200 -0.079 0.000 0.965 59 S CB 0.643 63.796 63.200 -0.079 0.000 0.798 59 S HN -0.187 8.013 8.310 -0.136 0.029 0.488 60 K N 1.832 122.207 120.400 -0.042 0.000 2.318 60 K HA 0.005 4.313 4.320 -0.020 0.000 0.243 60 K C -1.023 175.565 176.600 -0.019 0.000 1.047 60 K CA -0.316 55.958 56.287 -0.022 0.000 0.937 60 K CB 0.938 33.432 32.500 -0.009 0.000 1.225 60 K HN -0.782 7.417 8.250 -0.051 0.020 0.506 61 N N -0.498 118.197 118.700 -0.010 0.000 5.739 61 N HA -0.300 4.437 4.740 -0.004 0.000 0.380 61 N C -1.056 174.446 175.510 -0.012 0.000 1.066 61 N CA 0.937 53.982 53.050 -0.007 0.000 2.435 61 N CB 0.158 38.642 38.487 -0.005 0.000 0.610 61 N HN 0.051 8.428 8.380 -0.006 0.000 0.684 62 S N 0.812 116.506 115.700 -0.009 0.000 2.288 62 S HA 0.047 4.509 4.470 -0.013 0.000 0.198 62 S C 0.061 174.653 174.600 -0.014 0.000 1.021 62 S CA 1.020 59.213 58.200 -0.011 0.000 0.973 62 S CB 0.487 63.682 63.200 -0.008 0.000 0.946 62 S HN 0.257 8.563 8.310 -0.006 0.000 0.470 63 S N 0.000 115.693 115.700 -0.011 0.000 0.000 63 S HA 0.000 4.461 4.470 -0.016 0.000 0.000 63 S CA 0.000 58.193 58.200 -0.012 0.000 0.000 63 S CB 0.000 63.193 63.200 -0.012 0.000 0.000 63 S HN 0.000 8.305 8.310 -0.008 0.000 0.000