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 1nra_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKDGYPVDSG NcKYEcLKDD YcNDLcLERK ADKGYcYWGK VScYcYGLPD DATA SEQUENCE NSPTKTSGKc NPA 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 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 1 K C 0.000 176.590 176.600 -0.017 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 2 K N -3.119 117.258 120.400 -0.038 0.000 2.685 2 K HA 0.195 4.506 4.320 -0.015 0.000 0.290 2 K C -2.374 174.144 176.600 -0.136 0.000 1.018 2 K CA -1.242 55.013 56.287 -0.054 0.000 0.860 2 K CB 2.679 35.144 32.500 -0.058 0.000 1.498 2 K HN 0.384 8.681 8.250 -0.050 -0.076 0.390 3 D N 0.219 120.505 120.400 -0.190 0.000 2.387 3 D HA -0.113 4.298 4.640 -0.529 -0.089 0.251 3 D C 0.165 176.076 176.300 -0.649 0.000 1.141 3 D CA -0.550 53.148 54.000 -0.503 0.000 0.987 3 D CB 1.196 41.608 40.800 -0.647 0.000 1.116 3 D HN -0.135 8.175 8.370 -0.100 0.000 0.491 4 G N -2.988 105.034 108.800 -1.297 0.000 2.352 4 G HA2 -0.064 3.100 3.960 -1.326 0.000 0.283 4 G HA3 -0.064 3.526 3.960 -0.616 0.000 0.283 4 G C -2.838 171.239 174.900 -1.373 0.000 1.308 4 G CA 0.289 44.650 45.100 -1.232 0.000 0.892 4 G HN -0.327 6.909 8.290 -1.758 0.000 0.504 5 Y N -1.266 118.714 120.300 -0.533 0.000 2.434 5 Y HA 0.309 4.631 4.550 -0.380 0.000 0.341 5 Y C -1.877 173.883 175.900 -0.233 0.000 0.965 5 Y CA -2.503 55.394 58.100 -0.339 0.000 1.205 5 Y CB 0.470 38.813 38.460 -0.196 0.000 1.121 5 Y HN 0.194 8.331 8.280 -0.238 0.000 0.507 6 P HA -0.080 4.322 4.420 -0.029 0.000 0.264 6 P C -1.471 175.784 177.300 -0.074 0.000 1.229 6 P CA -0.302 62.810 63.100 0.021 0.000 0.780 6 P CB -0.737 31.058 31.700 0.158 0.000 0.808 7 V N 0.499 120.323 119.914 -0.149 0.000 2.547 7 V HA 0.620 4.540 4.120 -0.608 -0.165 0.299 7 V C -0.080 175.858 176.094 -0.260 0.000 1.040 7 V CA -3.375 58.724 62.300 -0.334 0.000 0.913 7 V CB 2.594 34.297 31.823 -0.201 0.000 0.992 7 V HN -0.331 7.810 8.190 -0.081 0.000 0.449 8 D N 2.941 123.118 120.400 -0.372 0.000 2.228 8 D HA 0.026 4.709 4.640 0.071 0.000 0.259 8 D C 1.915 178.181 176.300 -0.058 0.000 1.249 8 D CA -0.183 53.765 54.000 -0.087 0.000 0.997 8 D CB 0.414 41.185 40.800 -0.048 0.000 1.151 8 D HN -0.276 7.731 8.370 -0.605 0.000 0.536 9 S N -1.476 114.213 115.700 -0.017 0.000 2.447 9 S HA -0.205 4.253 4.470 -0.020 0.000 0.233 9 S C 1.153 175.730 174.600 -0.038 0.000 1.006 9 S CA 2.142 60.329 58.200 -0.020 0.000 0.957 9 S CB -0.400 62.797 63.200 -0.005 0.000 0.773 9 S HN 0.239 8.555 8.310 0.010 0.000 0.507 10 G N -0.660 108.109 108.800 -0.052 0.000 2.813 10 G HA2 -0.069 3.865 3.960 -0.043 0.000 0.209 10 G HA3 -0.069 3.857 3.960 -0.056 0.000 0.209 10 G C -1.313 173.540 174.900 -0.078 0.000 1.150 10 G CA -0.795 44.270 45.100 -0.057 0.000 0.785 10 G HN -0.598 7.789 8.290 -0.054 -0.129 0.535 11 N N -2.627 116.013 118.700 -0.100 0.000 2.862 11 N HA -0.369 4.302 4.740 -0.115 0.000 0.246 11 N C -2.557 172.862 175.510 -0.151 0.000 1.111 11 N CA 0.446 53.428 53.050 -0.113 0.000 0.688 11 N CB -1.913 36.525 38.487 -0.081 0.000 1.018 11 N HN -0.387 7.827 8.380 -0.101 0.105 0.556 12 c N -1.018 117.454 118.600 -0.214 0.000 2.271 12 c HA 0.344 4.798 4.570 -0.193 0.000 0.323 12 c C -0.310 173.537 174.090 -0.405 0.000 1.245 12 c CA -2.220 53.959 56.329 -0.250 0.000 1.548 12 c CB 0.555 42.938 42.510 -0.212 0.000 2.214 12 c HN -0.176 8.260 8.230 -0.234 -0.346 0.477 13 K N 5.558 125.777 120.400 -0.300 0.000 2.402 13 K HA -0.072 4.173 4.320 -0.362 -0.142 0.285 13 K C -0.333 176.113 176.600 -0.257 0.000 1.054 13 K CA 0.159 56.279 56.287 -0.279 0.000 1.001 13 K CB -0.643 31.789 32.500 -0.114 0.000 0.946 13 K HN 0.372 8.485 8.250 -0.228 0.000 0.473 14 Y N 5.017 125.305 120.300 -0.020 0.000 2.904 14 Y HA -0.240 4.315 4.550 0.008 0.000 0.336 14 Y C 0.442 176.339 175.900 -0.005 0.000 1.263 14 Y CA 1.435 59.528 58.100 -0.011 0.000 1.547 14 Y CB -0.231 38.201 38.460 -0.046 0.000 1.272 14 Y HN -0.401 7.387 8.280 -0.820 0.000 0.596 15 E N 1.414 121.713 120.200 0.165 0.000 2.790 15 E HA 0.122 4.479 4.350 0.011 0.000 0.256 15 E C -0.961 175.757 176.600 0.198 0.000 1.246 15 E CA -0.433 56.011 56.400 0.074 0.000 1.041 15 E CB 2.961 32.654 29.700 -0.011 0.000 1.272 15 E HN 0.198 8.677 8.360 0.199 0.000 0.603 16 c N -4.984 113.678 118.600 0.102 0.000 3.211 16 c HA 0.497 5.455 4.570 0.647 0.000 0.350 16 c C -0.942 173.260 174.090 0.187 0.000 1.413 16 c CA -1.540 54.998 56.329 0.348 0.000 1.203 16 c CB 1.928 44.643 42.510 0.341 0.000 1.506 16 c HN 0.204 8.366 8.230 -0.113 0.000 0.448 17 L N -1.090 120.367 121.223 0.390 0.000 2.806 17 L HA 0.272 5.170 4.340 0.930 0.000 0.242 17 L C -0.094 177.138 176.870 0.602 0.000 1.068 17 L CA 0.514 55.706 54.840 0.587 0.000 0.923 17 L CB 0.702 42.973 42.059 0.354 0.000 1.364 17 L HN 0.358 8.856 8.230 0.446 0.000 0.511 18 K N -2.607 118.045 120.400 0.421 0.000 2.208 18 K HA 0.152 4.644 4.320 0.288 0.000 0.240 18 K C -1.259 175.537 176.600 0.328 0.000 1.088 18 K CA -0.644 55.833 56.287 0.316 0.000 0.902 18 K CB 1.635 34.262 32.500 0.211 0.000 1.355 18 K HN -0.648 7.843 8.250 0.402 0.000 0.526 19 D N -1.094 119.459 120.400 0.254 0.000 2.338 19 D HA -0.051 4.770 4.640 0.302 0.000 0.208 19 D C 0.337 176.761 176.300 0.206 0.000 0.997 19 D CA 2.521 56.674 54.000 0.255 0.000 0.880 19 D CB 0.234 41.170 40.800 0.226 0.000 0.980 19 D HN 0.182 8.674 8.370 0.204 0.000 0.509 20 D N -0.313 120.198 120.400 0.185 0.000 2.224 20 D HA -0.278 4.439 4.640 0.128 0.000 0.205 20 D C 1.763 178.181 176.300 0.195 0.000 0.965 20 D CA 3.007 57.101 54.000 0.157 0.000 0.852 20 D CB -1.324 39.555 40.800 0.131 0.000 0.947 20 D HN 0.478 8.957 8.370 0.181 0.000 0.494 21 Y N 0.341 120.694 120.300 0.089 0.000 2.293 21 Y HA -0.249 4.329 4.550 0.046 0.000 0.291 21 Y C 1.199 177.134 175.900 0.058 0.000 1.137 21 Y CA 2.542 60.681 58.100 0.066 0.000 1.202 21 Y CB -0.281 38.226 38.460 0.078 0.000 0.990 21 Y HN -0.091 8.365 8.280 0.332 0.024 0.537 22 c N -2.054 116.501 118.600 -0.075 0.000 2.500 22 c HA -0.164 4.171 4.570 -0.391 0.000 0.279 22 c C 2.087 176.130 174.090 -0.078 0.000 1.288 22 c CA 2.363 58.589 56.329 -0.172 0.000 1.710 22 c CB -1.208 41.292 42.510 -0.016 0.000 2.052 22 c HN -0.178 8.004 8.230 0.116 0.117 0.488 23 N N 0.134 118.853 118.700 0.032 0.000 2.069 23 N HA -0.355 4.469 4.740 0.072 -0.040 0.191 23 N C 1.465 176.980 175.510 0.007 0.000 1.031 23 N CA 3.801 56.882 53.050 0.052 0.000 0.852 23 N CB -0.168 38.368 38.487 0.082 0.000 1.018 23 N HN -0.214 8.214 8.380 0.081 0.000 0.423 24 D N -0.191 120.213 120.400 0.007 0.000 2.088 24 D HA -0.269 4.378 4.640 0.011 0.000 0.196 24 D C 2.136 178.397 176.300 -0.065 0.000 0.983 24 D CA 2.930 56.931 54.000 0.002 0.000 0.846 24 D CB -0.066 40.770 40.800 0.060 0.000 0.992 24 D HN -0.374 8.016 8.370 0.034 0.000 0.448 25 L N -1.522 119.612 121.223 -0.149 0.000 2.197 25 L HA -0.393 3.833 4.340 -0.190 0.000 0.215 25 L C 1.941 178.684 176.870 -0.213 0.000 1.095 25 L CA 2.922 57.611 54.840 -0.251 0.000 0.764 25 L CB -0.094 41.652 42.059 -0.522 0.000 0.897 25 L HN -0.570 7.564 8.230 -0.161 0.000 0.436 26 c N -1.350 117.158 118.600 -0.153 0.000 2.476 26 c HA -0.268 4.228 4.570 -0.122 0.000 0.278 26 c C 2.504 176.557 174.090 -0.062 0.000 1.274 26 c CA 3.799 60.069 56.329 -0.098 0.000 1.713 26 c CB -1.784 40.702 42.510 -0.040 0.000 2.039 26 c HN -0.047 7.865 8.230 -0.142 0.233 0.484 27 L N 0.033 121.232 121.223 -0.040 0.000 2.081 27 L HA -0.336 4.194 4.340 -0.010 -0.196 0.212 27 L C 3.306 180.154 176.870 -0.037 0.000 1.080 27 L CA 3.154 57.980 54.840 -0.023 0.000 0.754 27 L CB -0.117 41.936 42.059 -0.010 0.000 0.893 27 L HN 0.093 8.214 8.230 -0.037 0.086 0.433 28 E N -0.313 119.851 120.200 -0.059 0.000 2.150 28 E HA -0.250 4.073 4.350 -0.044 0.000 0.193 28 E C 1.454 178.013 176.600 -0.068 0.000 0.985 28 E CA 2.463 58.825 56.400 -0.064 0.000 0.814 28 E CB -0.190 29.457 29.700 -0.089 0.000 0.752 28 E HN -0.560 7.750 8.360 -0.071 0.009 0.466 29 R N -3.903 116.547 120.500 -0.084 0.000 2.323 29 R HA -0.151 4.154 4.340 -0.058 0.000 0.198 29 R C -0.342 175.932 176.300 -0.043 0.000 0.988 29 R CA 0.709 56.769 56.100 -0.066 0.000 1.041 29 R CB -0.479 29.774 30.300 -0.078 0.000 0.926 29 R HN -0.587 7.493 8.270 -0.099 0.130 0.476 30 K N -5.104 115.275 120.400 -0.035 0.000 3.470 30 K HA -0.397 3.913 4.320 -0.016 0.000 0.305 30 K C -2.072 174.520 176.600 -0.015 0.000 1.363 30 K CA 0.805 57.079 56.287 -0.021 0.000 0.927 30 K CB -1.791 30.697 32.500 -0.019 0.000 1.355 30 K HN -0.243 7.761 8.250 -0.039 0.223 0.466 31 A N -2.168 120.641 122.820 -0.017 0.000 2.304 31 A HA 0.224 4.587 4.320 0.008 -0.039 0.301 31 A C -0.193 177.410 177.584 0.033 0.000 1.132 31 A CA -0.791 51.250 52.037 0.005 0.000 0.819 31 A CB 1.694 20.689 19.000 -0.008 0.000 1.094 31 A HN -0.408 7.672 8.150 -0.030 0.052 0.492 32 D N 2.856 123.292 120.400 0.060 0.000 2.084 32 D HA -0.111 4.551 4.640 0.037 0.000 0.196 32 D C 0.021 176.363 176.300 0.071 0.000 0.985 32 D CA 2.346 56.380 54.000 0.057 0.000 0.826 32 D CB 0.946 41.782 40.800 0.060 0.000 0.978 32 D HN 0.043 8.378 8.370 0.072 0.078 0.456 33 K N -5.884 114.592 120.400 0.126 0.000 2.495 33 K HA 0.595 5.139 4.320 0.101 -0.163 0.268 33 K C -1.732 175.045 176.600 0.295 0.000 1.008 33 K CA -1.896 54.475 56.287 0.139 0.000 0.882 33 K CB 3.645 36.180 32.500 0.059 0.000 1.443 33 K HN -0.655 7.702 8.250 0.179 0.000 0.447 34 G N -1.835 107.145 108.800 0.300 0.000 2.691 34 G HA2 0.250 4.708 3.960 0.817 0.000 0.298 34 G HA3 0.250 4.361 3.960 0.223 -0.017 0.298 34 G C -2.343 172.774 174.900 0.363 0.000 1.471 34 G CA 0.962 46.313 45.100 0.418 0.000 0.912 34 G HN -0.583 8.013 8.290 0.213 -0.179 0.553 35 Y N -2.271 118.216 120.300 0.312 0.000 2.833 35 Y HA 0.471 5.314 4.550 0.179 -0.185 0.323 35 Y C -2.067 173.992 175.900 0.264 0.000 1.220 35 Y CA -3.737 54.506 58.100 0.237 0.000 1.174 35 Y CB 1.870 40.462 38.460 0.220 0.000 1.404 35 Y HN -0.302 8.291 8.280 0.521 0.000 0.607 36 c N 0.055 118.811 118.600 0.260 0.000 2.258 36 c HA 0.327 4.914 4.570 0.029 0.000 0.321 36 c C -0.708 173.575 174.090 0.322 0.000 1.168 36 c CA -1.241 55.200 56.329 0.187 0.000 1.531 36 c CB -1.282 41.435 42.510 0.345 0.000 2.095 36 c HN 0.418 8.985 8.230 0.562 0.000 0.449 37 Y N 8.941 129.237 120.300 -0.008 0.000 2.620 37 Y HA -0.122 4.754 4.550 0.543 0.000 0.352 37 Y C -1.135 174.927 175.900 0.269 0.000 1.140 37 Y CA -0.159 58.102 58.100 0.268 0.000 1.529 37 Y CB -0.443 38.130 38.460 0.188 0.000 1.321 37 Y HN 0.015 8.307 8.280 0.020 0.000 0.501 38 W N 7.841 129.098 121.300 -0.073 0.000 1.718 38 W HA -0.241 4.459 4.660 0.067 0.000 0.281 38 W C 1.241 177.708 176.519 -0.086 0.000 0.894 38 W CA 3.285 60.610 57.345 -0.033 0.000 0.995 38 W CB 0.227 29.663 29.460 -0.040 0.000 1.109 38 W HN -0.556 7.830 8.180 0.343 0.000 0.503 39 G N -2.820 106.076 108.800 0.160 0.000 2.380 39 G HA2 -0.453 3.569 3.960 0.103 0.000 0.298 39 G HA3 -0.453 3.513 3.960 0.010 0.000 0.298 39 G C -0.641 174.356 174.900 0.162 0.000 0.989 39 G CA 0.828 45.985 45.100 0.094 0.000 0.836 39 G HN -0.031 8.406 8.290 0.246 0.000 0.511 40 K N -3.269 117.231 120.400 0.166 0.000 3.239 40 K HA -0.372 3.963 4.320 0.026 0.000 0.270 40 K C -1.452 175.163 176.600 0.025 0.000 1.083 40 K CA 0.886 57.215 56.287 0.070 0.000 0.782 40 K CB -0.423 32.124 32.500 0.078 0.000 1.290 40 K HN 0.002 8.371 8.250 0.264 0.040 0.474 41 V N -3.415 116.499 119.914 0.000 0.000 5.565 41 V HA 0.163 4.226 4.120 -0.094 0.000 0.103 41 V C -0.559 175.476 176.094 -0.098 0.000 0.857 41 V CA -1.137 61.151 62.300 -0.019 0.000 1.349 41 V CB 1.888 33.844 31.823 0.221 0.000 2.344 41 V HN 0.045 8.139 8.190 -0.050 0.066 0.429 42 S N -3.712 112.010 115.700 0.038 0.000 2.655 42 S HA 0.053 4.459 4.470 -0.108 0.000 0.273 42 S C -2.122 172.598 174.600 0.200 0.000 1.177 42 S CA 0.036 58.255 58.200 0.032 0.000 0.918 42 S CB 1.726 64.931 63.200 0.010 0.000 1.217 42 S HN -0.400 8.066 8.310 0.261 0.000 0.492 43 c N 0.811 119.493 118.600 0.138 0.000 2.832 43 c HA 0.120 4.768 4.570 0.009 -0.073 0.299 43 c C -0.650 173.445 174.090 0.009 0.000 1.440 43 c CA 2.237 58.590 56.329 0.041 0.000 2.191 43 c CB 0.525 43.004 42.510 -0.051 0.000 2.243 43 c HN -0.108 8.186 8.230 0.107 0.000 0.720 44 Y N -1.367 118.698 120.300 -0.392 0.000 2.299 44 Y HA 0.189 4.444 4.550 -0.753 -0.157 0.318 44 Y C -1.942 173.715 175.900 -0.404 0.000 1.205 44 Y CA -0.045 57.663 58.100 -0.653 0.000 1.106 44 Y CB 2.726 40.553 38.460 -1.055 0.000 1.246 44 Y HN -0.042 8.135 8.280 -0.171 0.000 0.415 45 c N 4.837 123.073 118.600 -0.607 0.000 2.380 45 c HA 0.521 5.181 4.570 0.008 -0.085 0.393 45 c C -1.316 172.527 174.090 -0.412 0.000 1.284 45 c CA -1.402 54.768 56.329 -0.265 0.000 2.033 45 c CB 3.299 45.670 42.510 -0.232 0.000 2.165 45 c HN 0.441 8.103 8.230 -0.948 0.000 0.540 46 Y N -1.232 119.039 120.300 -0.050 0.000 2.422 46 Y HA 0.088 4.825 4.550 -0.017 -0.197 0.344 46 Y C -0.712 175.178 175.900 -0.016 0.000 1.097 46 Y CA -0.527 57.574 58.100 0.001 0.000 1.307 46 Y CB 1.252 39.763 38.460 0.084 0.000 1.102 46 Y HN 0.321 8.681 8.280 0.132 0.000 0.520 47 G N 0.067 108.891 108.800 0.039 0.000 2.276 47 G HA2 -0.269 3.711 3.960 0.032 0.000 0.177 47 G HA3 -0.269 3.792 3.960 0.047 -0.073 0.177 47 G C -1.396 173.491 174.900 -0.021 0.000 1.017 47 G CA -0.070 45.046 45.100 0.027 0.000 0.750 47 G HN -0.262 7.899 8.290 -0.051 0.098 0.506 48 L N 0.513 121.696 121.223 -0.067 0.000 2.492 48 L HA 0.082 4.388 4.340 -0.057 0.000 0.280 48 L C -1.481 175.359 176.870 -0.049 0.000 1.240 48 L CA -1.112 53.684 54.840 -0.072 0.000 0.831 48 L CB -0.733 41.256 42.059 -0.117 0.000 1.100 48 L HN -0.613 7.554 8.230 -0.105 0.000 0.505 49 P HA -0.012 4.396 4.420 -0.021 0.000 0.269 49 P C -0.453 176.828 177.300 -0.031 0.000 1.215 49 P CA -0.281 62.803 63.100 -0.027 0.000 0.780 49 P CB 0.497 32.185 31.700 -0.021 0.000 0.898 50 D N 0.908 121.294 120.400 -0.023 0.000 2.108 50 D HA -0.396 4.228 4.640 -0.027 0.000 0.190 50 D C 1.013 177.297 176.300 -0.026 0.000 0.995 50 D CA 4.248 58.234 54.000 -0.023 0.000 0.834 50 D CB 0.018 40.809 40.800 -0.016 0.000 0.967 50 D HN 0.344 8.703 8.370 -0.018 0.000 0.446 51 N N -4.489 114.198 118.700 -0.021 0.000 2.573 51 N HA -0.182 4.546 4.740 -0.020 0.000 0.187 51 N C -0.240 175.256 175.510 -0.024 0.000 1.107 51 N CA 0.294 53.332 53.050 -0.020 0.000 0.918 51 N CB -1.110 37.368 38.487 -0.015 0.000 0.966 51 N HN -0.121 8.248 8.380 -0.017 0.000 0.448 52 S N 2.653 118.336 115.700 -0.028 0.000 3.106 52 S HA -0.103 4.355 4.470 -0.021 0.000 0.363 52 S C -1.129 173.449 174.600 -0.036 0.000 1.191 52 S CA -0.893 57.288 58.200 -0.031 0.000 1.191 52 S CB 0.302 63.475 63.200 -0.045 0.000 0.884 52 S HN -0.737 7.406 8.310 -0.029 0.150 0.526 53 P HA 0.047 4.446 4.420 -0.035 0.000 0.259 53 P C -1.392 175.880 177.300 -0.047 0.000 1.211 53 P CA 0.049 63.129 63.100 -0.034 0.000 0.810 53 P CB -0.481 31.202 31.700 -0.029 0.000 0.815 54 T N -0.068 114.455 114.554 -0.053 0.000 2.940 54 T HA 0.226 4.717 4.350 -0.065 -0.180 0.288 54 T C -0.578 174.094 174.700 -0.047 0.000 1.045 54 T CA -3.030 59.036 62.100 -0.058 0.000 1.018 54 T CB 2.588 71.411 68.868 -0.076 0.000 1.151 54 T HN -0.370 7.842 8.240 -0.048 0.000 0.529 55 K N 3.444 123.823 120.400 -0.035 0.000 2.441 55 K HA -0.286 4.132 4.320 -0.075 -0.144 0.273 55 K C 0.684 177.264 176.600 -0.034 0.000 1.090 55 K CA 1.299 57.556 56.287 -0.050 0.000 1.158 55 K CB -0.475 31.984 32.500 -0.068 0.000 0.847 55 K HN -0.151 8.092 8.250 -0.012 0.000 0.483 56 T N 6.264 120.793 114.554 -0.043 0.000 3.538 56 T HA 0.073 4.409 4.350 -0.024 0.000 0.204 56 T C 0.004 174.685 174.700 -0.032 0.000 0.870 56 T CA 1.403 63.484 62.100 -0.032 0.000 1.727 56 T CB 0.469 69.318 68.868 -0.032 0.000 1.685 56 T HN 0.059 8.268 8.240 -0.052 0.000 0.454 57 S N -1.310 114.370 115.700 -0.034 0.000 2.407 57 S HA 0.310 4.759 4.470 -0.035 0.000 0.166 57 S C -0.700 173.878 174.600 -0.036 0.000 1.445 57 S CA -0.301 57.880 58.200 -0.032 0.000 1.260 57 S CB 1.034 64.219 63.200 -0.024 0.000 1.401 57 S HN -0.247 8.043 8.310 -0.034 0.000 0.379 58 G N 0.824 109.597 108.800 -0.045 0.000 2.753 58 G HA2 0.172 4.109 3.960 -0.038 0.000 0.303 58 G HA3 0.172 4.106 3.960 -0.043 0.000 0.303 58 G C -2.179 172.688 174.900 -0.056 0.000 1.242 58 G CA -0.175 44.898 45.100 -0.045 0.000 0.810 58 G HN -0.275 7.983 8.290 -0.053 0.000 0.515 59 K N -1.713 118.655 120.400 -0.054 0.000 2.400 59 K HA 0.312 4.588 4.320 -0.074 0.000 0.246 59 K C -1.473 175.087 176.600 -0.067 0.000 0.995 59 K CA -1.147 55.102 56.287 -0.063 0.000 0.840 59 K CB 3.103 35.572 32.500 -0.051 0.000 1.293 59 K HN -0.089 8.132 8.250 -0.048 0.000 0.445 60 c N 2.348 120.903 118.600 -0.076 0.000 2.551 60 c HA -0.056 4.566 4.570 -0.085 -0.103 0.378 60 c C -0.368 173.687 174.090 -0.058 0.000 1.101 60 c CA -0.094 56.188 56.329 -0.078 0.000 1.360 60 c CB -2.666 39.790 42.510 -0.091 0.000 1.895 60 c HN 0.341 8.523 8.230 -0.080 0.000 0.540 61 N N 8.640 127.310 118.700 -0.050 0.000 2.439 61 N HA 0.354 5.073 4.740 -0.035 0.000 0.249 61 N C -2.581 172.909 175.510 -0.034 0.000 1.003 61 N CA -2.710 50.318 53.050 -0.038 0.000 0.942 61 N CB 1.364 39.832 38.487 -0.033 0.000 1.115 61 N HN -0.183 8.166 8.380 -0.053 0.000 0.505 62 P HA -0.004 4.401 4.420 -0.025 0.000 0.269 62 P C -0.508 176.781 177.300 -0.019 0.000 1.215 62 P CA 0.194 63.280 63.100 -0.023 0.000 0.780 62 P CB 0.307 31.996 31.700 -0.018 0.000 0.898 63 A N 0.000 122.811 122.820 -0.015 0.000 2.254 63 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 63 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 63 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 63 A HN 0.000 8.141 8.150 -0.014 0.000 0.486