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 2f8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMAEPQRH KILCVCCKCD GRIELTVESS AEDLRTLQQL FLSTLSFVCP DATA SEQUENCE WCATNQ 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 3.983 3.960 0.038 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 S N -0.588 115.142 115.700 0.050 0.000 2.584 2 S HA 0.384 4.891 4.470 0.061 0.000 0.270 2 S C -0.854 173.819 174.600 0.122 0.000 1.346 2 S CA -0.231 58.006 58.200 0.062 0.000 1.018 2 S CB 0.559 63.777 63.200 0.030 0.000 0.899 2 S HN 0.494 8.827 8.310 0.039 0.000 0.542 3 H N 2.580 121.650 119.070 0.001 0.000 2.981 3 H HA 0.092 4.648 4.556 0.000 0.000 0.327 3 H C -1.742 173.587 175.328 0.002 0.000 1.342 3 H CA -0.518 55.531 56.048 0.001 0.000 1.123 3 H CB 1.951 31.713 29.762 0.000 0.000 1.851 3 H HN 0.124 8.470 8.280 0.110 0.000 0.531 4 M N 1.824 121.272 119.600 -0.254 0.000 2.241 4 M HA 0.123 4.586 4.480 -0.028 0.000 0.335 4 M C -1.644 174.742 176.300 0.142 0.000 1.122 4 M CA 0.320 55.585 55.300 -0.059 0.000 1.164 4 M CB 0.300 32.815 32.600 -0.143 0.000 1.459 4 M HN 0.135 7.835 8.290 -0.983 0.000 0.461 5 A N 3.105 125.976 122.820 0.084 0.000 2.566 5 A HA 0.353 4.735 4.320 0.103 0.000 0.292 5 A C -2.072 175.540 177.584 0.047 0.000 1.112 5 A CA -0.377 51.710 52.037 0.083 0.000 0.707 5 A CB 1.871 20.918 19.000 0.078 0.000 1.302 5 A HN 0.248 8.424 8.150 0.043 0.000 0.409 6 E N -0.843 119.378 120.200 0.036 0.000 2.383 6 E HA 0.247 4.615 4.350 0.030 0.000 0.275 6 E C -2.162 174.450 176.600 0.021 0.000 0.918 6 E CA -2.355 54.058 56.400 0.022 0.000 0.764 6 E CB 1.651 31.351 29.700 0.001 0.000 1.252 6 E HN 0.245 8.624 8.360 0.032 0.000 0.449 7 P HA 0.198 4.846 4.420 0.380 0.000 0.226 7 P C -2.085 175.119 177.300 -0.160 0.000 1.783 7 P CA 0.145 63.336 63.100 0.152 0.000 0.980 7 P CB -0.849 30.965 31.700 0.191 0.000 1.967 8 Q N 0.821 120.341 119.800 -0.468 0.000 2.380 8 Q HA 0.081 4.141 4.340 -0.467 0.000 0.181 8 Q C -0.428 175.151 176.000 -0.702 0.000 0.657 8 Q CA 0.526 56.030 55.803 -0.499 0.000 0.819 8 Q CB 1.988 30.611 28.738 -0.192 0.000 1.184 8 Q HN 0.190 8.209 8.270 -0.307 0.068 0.535 9 R N 1.374 121.656 120.500 -0.363 0.000 2.637 9 R HA -0.194 4.061 4.340 -0.142 0.000 0.331 9 R C -0.749 175.498 176.300 -0.088 0.000 1.166 9 R CA 0.677 56.668 56.100 -0.181 0.000 0.993 9 R CB -2.081 28.177 30.300 -0.069 0.000 1.012 9 R HN 0.243 8.372 8.270 -0.234 0.000 0.461 10 H N 5.566 124.629 119.070 -0.012 0.000 2.771 10 H HA 0.317 4.860 4.556 -0.021 0.000 0.367 10 H C -1.627 173.678 175.328 -0.038 0.000 1.172 10 H CA -1.717 54.318 56.048 -0.021 0.000 1.186 10 H CB 3.839 33.592 29.762 -0.015 0.000 1.790 10 H HN 0.193 8.427 8.280 -0.077 0.000 0.556 11 K N 1.601 122.051 120.400 0.083 0.000 2.675 11 K HA 0.378 4.877 4.320 -0.023 -0.192 0.224 11 K C -0.784 175.784 176.600 -0.054 0.000 1.003 11 K CA -0.574 55.709 56.287 -0.006 0.000 1.034 11 K CB 0.890 33.385 32.500 -0.008 0.000 1.218 11 K HN 0.377 8.674 8.250 0.078 0.000 0.507 12 I N 5.163 125.677 120.570 -0.094 0.000 2.311 12 I HA -0.046 4.032 4.170 -0.153 0.000 0.297 12 I C -1.102 174.910 176.117 -0.175 0.000 1.131 12 I CA -0.244 60.955 61.300 -0.169 0.000 1.289 12 I CB -0.224 37.617 38.000 -0.265 0.000 1.446 12 I HN 0.794 8.951 8.210 -0.089 0.000 0.524 13 L N 9.029 130.173 121.223 -0.131 0.000 2.536 13 L HA 0.104 4.540 4.340 -0.102 -0.158 0.282 13 L C -0.619 176.182 176.870 -0.116 0.000 1.147 13 L CA 0.863 55.640 54.840 -0.104 0.000 0.936 13 L CB 0.030 42.048 42.059 -0.068 0.000 1.279 13 L HN 0.135 8.297 8.230 -0.114 0.000 0.461 14 C N 7.279 126.508 119.300 -0.119 0.000 2.768 14 C HA 0.509 4.903 4.460 -0.110 0.000 0.411 14 C C -1.846 173.140 174.990 -0.007 0.000 1.793 14 C CA -2.103 56.857 59.018 -0.096 0.000 1.747 14 C CB 3.466 31.116 27.740 -0.151 0.000 2.128 14 C HN 0.847 9.008 8.230 -0.114 0.000 0.472 15 V N -3.670 116.273 119.914 0.048 0.000 3.001 15 V HA 0.684 5.012 4.120 0.071 -0.165 0.314 15 V C -1.954 174.217 176.094 0.129 0.000 1.099 15 V CA -2.935 59.411 62.300 0.077 0.000 0.989 15 V CB 2.968 34.826 31.823 0.059 0.000 1.040 15 V HN -0.036 8.195 8.190 0.068 0.000 0.434 16 C N 1.546 120.915 119.300 0.114 0.000 2.514 16 C HA 0.388 5.156 4.460 0.172 -0.205 0.392 16 C C 1.402 176.429 174.990 0.063 0.000 1.294 16 C CA -0.737 58.346 59.018 0.109 0.000 1.957 16 C CB -0.761 27.014 27.740 0.059 0.000 2.541 16 C HN 0.522 8.698 8.230 0.097 0.112 0.569 17 C N 8.286 127.620 119.300 0.056 0.000 2.446 17 C HA -0.229 4.258 4.460 0.045 0.000 0.279 17 C C 0.949 175.936 174.990 -0.005 0.000 1.366 17 C CA 2.997 62.033 59.018 0.030 0.000 1.763 17 C CB 0.130 27.883 27.740 0.022 0.000 1.929 17 C HN 0.538 8.814 8.230 0.077 0.000 0.509 18 K N -0.209 120.170 120.400 -0.036 0.000 2.356 18 K HA -0.029 4.265 4.320 -0.043 0.000 0.195 18 K C -0.155 176.405 176.600 -0.066 0.000 1.037 18 K CA 1.759 58.010 56.287 -0.059 0.000 1.014 18 K CB -0.264 32.182 32.500 -0.090 0.000 0.815 18 K HN 0.292 8.516 8.250 -0.043 0.000 0.507 19 C N -4.474 114.785 119.300 -0.067 0.000 3.785 19 C HA 0.390 4.822 4.460 -0.046 0.000 0.312 19 C C -0.422 174.568 174.990 0.001 0.000 1.566 19 C CA -2.044 56.937 59.018 -0.062 0.000 1.837 19 C CB 0.964 28.601 27.740 -0.173 0.000 2.826 19 C HN -0.738 7.456 8.230 -0.061 0.000 0.667 20 D N 1.646 122.056 120.400 0.016 0.000 2.882 20 D HA -0.374 4.392 4.640 0.043 -0.100 0.229 20 D C -0.340 175.997 176.300 0.063 0.000 1.167 20 D CA 1.252 55.276 54.000 0.040 0.000 0.759 20 D CB -1.007 39.813 40.800 0.034 0.000 1.088 20 D HN 0.140 8.514 8.370 0.008 0.000 0.425 21 G N -3.533 105.316 108.800 0.082 0.000 2.444 21 G HA2 -0.105 3.933 3.960 0.130 0.000 0.268 21 G HA3 -0.105 3.977 3.960 0.204 0.000 0.268 21 G C -1.073 173.895 174.900 0.114 0.000 1.203 21 G CA -0.830 44.351 45.100 0.135 0.000 0.835 21 G HN -0.446 7.843 8.290 0.056 0.035 0.543 22 R N 3.329 123.889 120.500 0.100 0.000 2.537 22 R HA -0.059 4.447 4.340 0.052 -0.136 0.280 22 R C -0.669 175.679 176.300 0.079 0.000 1.058 22 R CA 0.697 56.837 56.100 0.067 0.000 1.057 22 R CB 0.269 30.596 30.300 0.045 0.000 0.973 22 R HN 0.155 8.490 8.270 0.108 0.000 0.438 23 I N 6.275 126.873 120.570 0.046 0.000 2.447 23 I HA 0.155 4.355 4.170 0.050 0.000 0.287 23 I C -1.652 174.437 176.117 -0.046 0.000 1.023 23 I CA -1.049 60.263 61.300 0.021 0.000 1.083 23 I CB 2.982 41.000 38.000 0.030 0.000 1.245 23 I HN 0.875 8.986 8.210 0.026 0.116 0.434 24 E N 8.054 128.225 120.200 -0.049 0.000 2.081 24 E HA -0.027 4.274 4.350 -0.081 0.000 0.270 24 E C -0.708 175.805 176.600 -0.144 0.000 1.180 24 E CA -0.204 56.149 56.400 -0.078 0.000 0.926 24 E CB -0.104 29.567 29.700 -0.048 0.000 1.035 24 E HN 0.428 8.774 8.360 -0.023 0.000 0.418 25 L N 9.510 130.611 121.223 -0.203 0.000 2.375 25 L HA 0.183 4.284 4.340 -0.399 0.000 0.276 25 L C -0.841 175.932 176.870 -0.163 0.000 1.162 25 L CA -1.687 52.975 54.840 -0.298 0.000 0.991 25 L CB -1.083 40.750 42.059 -0.378 0.000 1.315 25 L HN 0.518 8.535 8.230 -0.177 0.106 0.431 26 T N 7.221 121.704 114.554 -0.118 0.000 2.775 26 T HA 0.069 4.614 4.350 -0.037 -0.218 0.281 26 T C -0.178 174.493 174.700 -0.048 0.000 0.908 26 T CA 1.595 63.660 62.100 -0.059 0.000 1.123 26 T CB -0.139 68.706 68.868 -0.039 0.000 0.879 26 T HN -0.078 8.156 8.240 -0.128 -0.071 0.547 27 V N 4.641 124.544 119.914 -0.019 0.000 2.384 27 V HA 0.500 4.628 4.120 0.013 0.000 0.287 27 V C -1.470 174.622 176.094 -0.004 0.000 1.020 27 V CA -2.738 59.570 62.300 0.012 0.000 0.850 27 V CB 2.735 34.592 31.823 0.055 0.000 0.987 27 V HN 0.651 8.839 8.190 -0.002 0.000 0.436 28 E N 8.290 128.476 120.200 -0.024 0.000 1.932 28 E HA 0.079 4.426 4.350 -0.147 -0.085 0.259 28 E C -1.291 175.262 176.600 -0.078 0.000 1.099 28 E CA -0.412 55.939 56.400 -0.082 0.000 0.970 28 E CB -0.306 29.362 29.700 -0.055 0.000 1.143 28 E HN 0.414 8.774 8.360 0.000 0.000 0.441 29 S N 4.398 120.034 115.700 -0.106 0.000 2.614 29 S HA 0.306 4.773 4.470 -0.004 0.000 0.275 29 S C -1.344 173.280 174.600 0.039 0.000 1.161 29 S CA -0.811 57.384 58.200 -0.008 0.000 0.969 29 S CB 3.937 67.175 63.200 0.063 0.000 1.059 29 S HN 0.478 8.633 8.310 -0.190 0.041 0.482 30 S N 6.321 122.054 115.700 0.055 0.000 2.558 30 S HA -0.063 4.697 4.470 0.128 -0.213 0.288 30 S C 1.464 176.185 174.600 0.201 0.000 1.318 30 S CA 0.814 59.086 58.200 0.120 0.000 1.056 30 S CB 0.841 64.083 63.200 0.070 0.000 0.853 30 S HN 0.515 8.845 8.310 0.034 0.000 0.505 31 A N 4.194 127.154 122.820 0.233 0.000 1.948 31 A HA -0.383 3.992 4.320 0.090 0.000 0.220 31 A C 1.317 178.935 177.584 0.056 0.000 1.177 31 A CA 3.450 55.544 52.037 0.094 0.000 0.636 31 A CB -0.245 18.743 19.000 -0.020 0.000 0.815 31 A HN 0.902 9.226 8.150 0.289 0.000 0.449 32 E N -4.213 116.021 120.200 0.056 0.000 2.415 32 E HA -0.157 4.212 4.350 0.031 0.000 0.197 32 E C 1.006 177.636 176.600 0.050 0.000 1.007 32 E CA 1.200 57.624 56.400 0.041 0.000 0.890 32 E CB 0.083 29.800 29.700 0.029 0.000 0.891 32 E HN -0.221 8.164 8.360 0.065 0.014 0.496 33 D N 2.116 122.553 120.400 0.063 0.000 2.123 33 D HA -0.188 4.485 4.640 0.055 0.000 0.200 33 D C 1.712 178.061 176.300 0.082 0.000 0.976 33 D CA 3.428 57.467 54.000 0.065 0.000 0.831 33 D CB 0.395 41.232 40.800 0.061 0.000 0.974 33 D HN -0.308 7.994 8.370 0.075 0.112 0.469 34 L N 0.479 121.761 121.223 0.099 0.000 2.012 34 L HA -0.378 4.032 4.340 0.116 0.000 0.210 34 L C 1.402 178.320 176.870 0.080 0.000 1.073 34 L CA 3.443 58.345 54.840 0.104 0.000 0.748 34 L CB -0.000 42.136 42.059 0.130 0.000 0.891 34 L HN 0.486 8.676 8.230 0.109 0.106 0.431 35 R N -1.884 118.649 120.500 0.055 0.000 2.080 35 R HA -0.407 3.951 4.340 0.029 0.000 0.236 35 R C 2.167 178.504 176.300 0.061 0.000 1.137 35 R CA 3.886 60.011 56.100 0.041 0.000 0.943 35 R CB -0.243 30.071 30.300 0.024 0.000 0.846 35 R HN -0.160 8.036 8.270 0.056 0.107 0.431 36 T N 1.838 116.429 114.554 0.062 0.000 2.635 36 T HA -0.384 3.999 4.350 0.055 0.000 0.267 36 T C 1.997 176.751 174.700 0.090 0.000 1.040 36 T CA 5.062 67.201 62.100 0.064 0.000 1.156 36 T CB -0.302 68.597 68.868 0.052 0.000 0.863 36 T HN -0.045 8.108 8.240 0.057 0.121 0.430 37 L N -0.097 121.194 121.223 0.113 0.000 2.191 37 L HA -0.210 4.200 4.340 0.118 0.000 0.212 37 L C 1.453 178.492 176.870 0.283 0.000 1.103 37 L CA 3.392 58.329 54.840 0.162 0.000 0.769 37 L CB -0.583 41.574 42.059 0.164 0.000 0.908 37 L HN 0.317 8.499 8.230 0.103 0.109 0.438 38 Q N -0.944 119.000 119.800 0.240 0.000 2.297 38 Q HA -0.310 4.290 4.340 0.433 0.000 0.204 38 Q C 2.386 178.506 176.000 0.199 0.000 0.962 38 Q CA 3.013 58.959 55.803 0.239 0.000 0.879 38 Q CB -0.178 28.595 28.738 0.058 0.000 0.947 38 Q HN 0.489 8.647 8.270 0.158 0.207 0.462 39 Q N -0.054 119.826 119.800 0.134 0.000 2.119 39 Q HA -0.233 4.163 4.340 0.092 0.000 0.201 39 Q C 2.674 178.737 176.000 0.105 0.000 0.972 39 Q CA 2.171 58.034 55.803 0.100 0.000 0.847 39 Q CB -0.670 28.106 28.738 0.064 0.000 0.903 39 Q HN -0.018 8.179 8.270 0.117 0.143 0.433 40 L N -0.773 120.514 121.223 0.106 0.000 2.131 40 L HA -0.374 3.983 4.340 0.028 0.000 0.210 40 L C 2.454 179.349 176.870 0.042 0.000 1.092 40 L CA 2.987 57.856 54.840 0.050 0.000 0.759 40 L CB -0.833 41.231 42.059 0.009 0.000 0.903 40 L HN -0.105 8.116 8.230 0.117 0.079 0.435 41 F N -0.232 119.738 119.950 0.034 0.000 2.075 41 F HA -0.264 4.547 4.527 0.041 -0.259 0.297 41 F C 2.411 178.227 175.800 0.026 0.000 1.113 41 F CA 3.860 61.882 58.000 0.037 0.000 1.218 41 F CB -0.062 38.965 39.000 0.044 0.000 0.984 41 F HN -0.323 8.106 8.300 0.369 0.091 0.472 42 L N -2.349 119.010 121.223 0.226 0.000 2.191 42 L HA -0.392 4.024 4.340 0.126 0.000 0.212 42 L C 1.796 178.714 176.870 0.080 0.000 1.103 42 L CA 2.221 57.137 54.840 0.127 0.000 0.769 42 L CB 0.035 42.150 42.059 0.092 0.000 0.908 42 L HN -0.114 8.158 8.230 0.252 0.109 0.438 43 S N -0.990 114.749 115.700 0.065 0.000 2.336 43 S HA -0.171 4.317 4.470 0.029 0.000 0.214 43 S C 1.189 175.801 174.600 0.020 0.000 1.032 43 S CA 3.006 61.226 58.200 0.032 0.000 1.001 43 S CB 0.563 63.775 63.200 0.020 0.000 0.953 43 S HN 0.271 8.427 8.310 0.080 0.202 0.430 44 T N -3.419 111.136 114.554 0.000 0.000 3.211 44 T HA 0.123 4.470 4.350 -0.005 0.000 0.261 44 T C -0.264 174.398 174.700 -0.063 0.000 0.880 44 T CA 0.101 62.187 62.100 -0.024 0.000 0.903 44 T CB 1.805 70.650 68.868 -0.039 0.000 1.264 44 T HN -0.003 8.233 8.240 -0.006 0.000 0.532 45 L N 2.668 123.804 121.223 -0.146 0.000 2.453 45 L HA 0.108 4.298 4.340 -0.249 0.000 0.272 45 L C -1.207 175.456 176.870 -0.345 0.000 1.182 45 L CA 0.845 55.482 54.840 -0.338 0.000 0.858 45 L CB 1.545 43.266 42.059 -0.563 0.000 1.120 45 L HN -0.196 7.865 8.230 -0.119 0.098 0.474 46 S N 3.043 118.602 115.700 -0.236 0.000 2.726 46 S HA 0.183 4.772 4.470 0.199 0.000 0.308 46 S C -1.231 173.357 174.600 -0.020 0.000 1.115 46 S CA -1.334 56.858 58.200 -0.012 0.000 0.965 46 S CB 2.038 65.285 63.200 0.079 0.000 1.145 46 S HN -0.049 8.128 8.310 -0.223 0.000 0.532 47 F N 0.550 120.580 119.950 0.134 0.000 2.507 47 F HA 0.259 4.800 4.527 0.023 0.000 0.327 47 F C -1.985 173.851 175.800 0.059 0.000 1.068 47 F CA -0.691 57.375 58.000 0.110 0.000 0.965 47 F CB 2.889 42.041 39.000 0.254 0.000 1.192 47 F HN 0.648 9.210 8.300 0.437 0.000 0.476 48 V N 6.083 125.913 119.914 -0.141 0.000 2.462 48 V HA 0.350 4.523 4.120 0.089 0.000 0.288 48 V C -1.247 174.884 176.094 0.062 0.000 1.020 48 V CA -1.853 60.428 62.300 -0.031 0.000 0.857 48 V CB 2.306 34.047 31.823 -0.137 0.000 1.013 48 V HN 0.177 7.840 8.190 -0.878 0.000 0.431 49 C N 6.372 125.813 119.300 0.234 0.000 2.634 49 C HA 0.114 4.901 4.460 0.545 0.000 0.417 49 C C 0.579 175.674 174.990 0.175 0.000 1.334 49 C CA -2.915 56.289 59.018 0.310 0.000 1.829 49 C CB -1.236 26.657 27.740 0.255 0.000 2.665 49 C HN 0.023 8.357 8.230 0.174 0.000 0.614 50 P HA -0.173 4.298 4.420 0.086 0.000 0.220 50 P C 0.973 178.367 177.300 0.157 0.000 1.148 50 P CA 2.471 65.662 63.100 0.152 0.000 0.803 50 P CB -0.154 31.646 31.700 0.168 0.000 0.782 51 W N 0.199 121.537 121.300 0.064 0.000 2.329 51 W HA -0.250 4.431 4.660 0.035 0.000 0.324 51 W C 1.361 177.902 176.519 0.037 0.000 1.222 51 W CA 2.504 59.875 57.345 0.044 0.000 1.270 51 W CB -0.977 28.508 29.460 0.042 0.000 1.167 51 W HN 0.119 8.484 8.180 0.356 0.029 0.467 52 C N -2.250 116.633 119.300 -0.694 0.000 2.435 52 C HA -0.246 3.545 4.460 -1.115 0.000 0.279 52 C C 2.044 176.827 174.990 -0.345 0.000 1.321 52 C CA 1.227 59.756 59.018 -0.815 0.000 1.752 52 C CB -1.411 25.869 27.740 -0.767 0.000 1.959 52 C HN -0.359 7.619 8.230 -0.419 0.000 0.500 53 A N 1.703 124.410 122.820 -0.189 0.000 1.930 53 A HA -0.243 3.997 4.320 -0.133 0.000 0.217 53 A C 1.554 179.093 177.584 -0.075 0.000 1.175 53 A CA 2.789 54.757 52.037 -0.115 0.000 0.627 53 A CB -0.587 18.365 19.000 -0.081 0.000 0.815 53 A HN 0.606 8.657 8.150 -0.150 0.009 0.443 54 T N -0.553 113.979 114.554 -0.037 0.000 2.812 54 T HA -0.285 4.065 4.350 0.001 0.000 0.264 54 T C 2.047 176.746 174.700 -0.002 0.000 1.042 54 T CA 2.962 65.066 62.100 0.006 0.000 1.140 54 T CB 0.373 69.280 68.868 0.065 0.000 0.870 54 T HN -0.269 7.872 8.240 -0.026 0.084 0.445 55 N N -0.326 118.356 118.700 -0.031 0.000 2.142 55 N HA -0.162 4.599 4.740 0.036 0.000 0.186 55 N C 0.143 175.624 175.510 -0.050 0.000 1.023 55 N CA 1.187 54.225 53.050 -0.020 0.000 0.852 55 N CB 0.655 39.114 38.487 -0.048 0.000 0.998 55 N HN -0.294 7.966 8.380 -0.082 0.070 0.424 56 Q N 0.000 119.742 119.800 -0.097 0.000 0.000 56 Q HA 0.000 4.333 4.340 -0.121 -0.066 0.000 56 Q CA 0.000 55.748 55.803 -0.091 0.000 0.000 56 Q CB 0.000 28.700 28.738 -0.063 0.000 0.000 56 Q HN 0.000 8.072 8.270 -0.142 0.113 0.000