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 2aqa_1_A DATA FIRST_RESID 2 DATA SEQUENCE HLMYTLGPDG KRIYTLKKVT ESGEITKSAH PARFSPDDKY SRQRVTLKKR DATA SEQUENCE FGLVPGQ 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 2 H HA 0.000 4.525 4.556 -0.052 0.000 0.296 2 H C 0.000 175.272 175.328 -0.093 0.000 0.993 2 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 2 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 3 L N 2.842 124.113 121.223 0.080 0.000 2.426 3 L HA 0.044 4.367 4.340 -0.028 0.000 0.271 3 L C 0.340 177.119 176.870 -0.152 0.000 1.169 3 L CA -0.112 54.657 54.840 -0.118 0.000 0.836 3 L CB 0.701 42.514 42.059 -0.409 0.000 1.112 3 L HN -0.543 7.625 8.230 -0.102 0.000 0.465 4 M N 0.997 120.536 119.600 -0.102 0.000 2.637 4 M HA 0.151 4.612 4.480 -0.032 0.000 0.286 4 M C -1.708 174.593 176.300 0.001 0.000 1.246 4 M CA 0.030 55.321 55.300 -0.015 0.000 0.978 4 M CB -0.128 32.493 32.600 0.034 0.000 1.417 4 M HN 0.084 8.342 8.290 -0.052 0.000 0.487 5 Y N -7.185 113.000 120.300 -0.192 0.000 2.521 5 Y HA 0.336 4.919 4.550 -0.166 -0.132 0.326 5 Y C -1.655 174.187 175.900 -0.097 0.000 1.176 5 Y CA -2.394 55.584 58.100 -0.203 0.000 1.079 5 Y CB 0.945 39.170 38.460 -0.391 0.000 1.341 5 Y HN -0.660 7.243 8.280 -0.479 0.089 0.456 6 T N -0.347 114.217 114.554 0.016 0.000 2.845 6 T HA 0.273 4.558 4.350 -0.108 0.000 0.288 6 T C -0.417 174.318 174.700 0.059 0.000 0.980 6 T CA -1.095 60.993 62.100 -0.020 0.000 1.071 6 T CB 1.239 70.107 68.868 -0.000 0.000 0.941 6 T HN 0.352 8.641 8.240 0.081 0.000 0.487 7 L N 2.947 124.182 121.223 0.019 0.000 2.416 7 L HA 0.412 5.024 4.340 0.121 -0.199 0.262 7 L C 0.658 177.554 176.870 0.042 0.000 1.093 7 L CA -1.009 53.868 54.840 0.062 0.000 0.801 7 L CB 1.590 43.673 42.059 0.040 0.000 1.191 7 L HN 0.256 8.463 8.230 -0.039 0.000 0.459 8 G N -0.820 108.010 108.800 0.049 0.000 2.568 8 G HA2 0.469 4.447 3.960 0.029 0.000 0.293 8 G HA3 0.469 4.452 3.960 0.038 0.000 0.293 8 G C -1.454 173.460 174.900 0.024 0.000 1.347 8 G CA -1.454 43.667 45.100 0.034 0.000 1.039 8 G HN -0.080 8.236 8.290 0.063 0.011 0.523 9 P HA -0.033 4.393 4.420 0.010 0.000 0.230 9 P C -0.803 176.506 177.300 0.015 0.000 1.158 9 P CA 0.916 64.025 63.100 0.013 0.000 0.769 9 P CB 0.302 32.008 31.700 0.011 0.000 0.807 10 D N -3.733 116.679 120.400 0.020 0.000 2.423 10 D HA 0.037 4.687 4.640 0.017 0.000 0.212 10 D C 0.416 176.731 176.300 0.026 0.000 1.060 10 D CA 1.155 55.167 54.000 0.020 0.000 0.872 10 D CB 0.737 41.549 40.800 0.020 0.000 1.012 10 D HN -0.113 8.208 8.370 0.023 0.063 0.503 11 G N -2.196 106.624 108.800 0.033 0.000 2.151 11 G HA2 -0.263 3.724 3.960 0.045 0.000 0.140 11 G HA3 -0.263 3.720 3.960 0.039 0.000 0.140 11 G C -1.104 173.832 174.900 0.060 0.000 1.020 11 G CA -0.369 44.757 45.100 0.044 0.000 0.688 11 G HN -0.417 7.786 8.290 0.033 0.107 0.500 12 K N 0.768 121.203 120.400 0.059 0.000 2.276 12 K HA 0.062 4.420 4.320 0.062 0.000 0.283 12 K C -0.181 176.481 176.600 0.103 0.000 1.044 12 K CA -1.022 55.305 56.287 0.067 0.000 0.944 12 K CB 0.426 32.957 32.500 0.052 0.000 1.012 12 K HN -0.128 8.151 8.250 0.049 0.000 0.472 13 R N 2.968 123.540 120.500 0.119 0.000 2.594 13 R HA -0.120 4.406 4.340 0.309 0.000 0.272 13 R C -0.256 176.148 176.300 0.174 0.000 1.074 13 R CA 0.353 56.565 56.100 0.187 0.000 1.105 13 R CB 0.724 31.038 30.300 0.023 0.000 1.008 13 R HN 0.284 8.605 8.270 0.086 0.000 0.472 14 I N 2.251 122.963 120.570 0.237 0.000 2.531 14 I HA 0.128 4.427 4.170 0.216 0.000 0.283 14 I C -1.213 175.055 176.117 0.251 0.000 1.083 14 I CA -0.879 60.548 61.300 0.212 0.000 1.071 14 I CB 3.223 41.306 38.000 0.138 0.000 1.210 14 I HN -0.020 8.394 8.210 0.339 0.000 0.450 15 Y N 7.688 128.042 120.300 0.089 0.000 2.783 15 Y HA -0.066 4.589 4.550 0.174 0.000 0.359 15 Y C 0.579 176.528 175.900 0.081 0.000 1.220 15 Y CA 0.868 59.028 58.100 0.099 0.000 1.649 15 Y CB -1.196 37.288 38.460 0.038 0.000 1.273 15 Y HN 0.542 9.149 8.280 0.546 0.000 0.506 16 T N 1.026 115.669 114.554 0.147 0.000 3.741 16 T HA 0.193 4.608 4.350 0.107 0.000 0.242 16 T C -0.110 174.625 174.700 0.057 0.000 1.042 16 T CA -1.646 60.511 62.100 0.096 0.000 1.278 16 T CB 0.782 69.693 68.868 0.071 0.000 0.994 16 T HN -0.100 8.206 8.240 0.111 0.000 0.594 17 L N 1.700 122.961 121.223 0.063 0.000 2.013 17 L HA -0.361 3.987 4.340 0.013 0.000 0.212 17 L C 0.521 177.407 176.870 0.028 0.000 1.073 17 L CA 2.064 56.926 54.840 0.036 0.000 0.753 17 L CB 0.184 42.273 42.059 0.051 0.000 0.890 17 L HN 0.159 8.448 8.230 0.097 0.000 0.432 18 K N -6.614 113.809 120.400 0.038 0.000 3.071 18 K HA -0.323 4.016 4.320 0.031 0.000 0.265 18 K C -0.794 175.818 176.600 0.020 0.000 1.060 18 K CA 0.680 56.984 56.287 0.027 0.000 0.767 18 K CB -1.711 30.801 32.500 0.020 0.000 1.241 18 K HN 0.121 8.400 8.250 0.053 0.002 0.486 19 K N -3.151 117.263 120.400 0.024 0.000 2.032 19 K HA -0.282 4.047 4.320 0.014 0.000 0.209 19 K C 0.614 177.224 176.600 0.017 0.000 1.048 19 K CA 1.747 58.045 56.287 0.019 0.000 0.927 19 K CB 0.254 32.768 32.500 0.024 0.000 0.712 19 K HN -0.392 7.860 8.250 0.033 0.018 0.441 20 V N -1.727 118.199 119.914 0.019 0.000 2.649 20 V HA 0.050 4.178 4.120 0.014 0.000 0.292 20 V C 0.720 176.822 176.094 0.014 0.000 1.055 20 V CA 0.066 62.375 62.300 0.016 0.000 1.023 20 V CB 0.620 32.454 31.823 0.018 0.000 0.992 20 V HN -0.424 7.781 8.190 0.024 0.000 0.480 21 T N 4.557 119.117 114.554 0.010 0.000 2.545 21 T HA -0.273 4.081 4.350 0.008 0.000 0.261 21 T C 0.068 174.773 174.700 0.009 0.000 1.097 21 T CA 2.295 64.400 62.100 0.008 0.000 1.189 21 T CB 0.382 69.254 68.868 0.006 0.000 0.863 21 T HN 0.103 8.348 8.240 0.010 0.000 0.405 22 E N 0.777 120.982 120.200 0.009 0.000 2.214 22 E HA 0.036 4.391 4.350 0.009 0.000 0.274 22 E C -0.829 175.777 176.600 0.011 0.000 0.977 22 E CA -0.187 56.218 56.400 0.009 0.000 0.827 22 E CB 0.794 30.497 29.700 0.006 0.000 1.130 22 E HN -0.266 8.099 8.360 0.008 0.000 0.394 23 S N 3.043 118.750 115.700 0.011 0.000 2.158 23 S HA 0.232 4.710 4.470 0.014 0.000 0.160 23 S C -0.764 173.842 174.600 0.011 0.000 1.693 23 S CA 0.452 58.660 58.200 0.013 0.000 1.251 23 S CB -0.090 63.121 63.200 0.017 0.000 1.153 23 S HN 0.382 8.698 8.310 0.010 0.000 0.439 24 G N 1.685 110.491 108.800 0.009 0.000 2.733 24 G HA2 0.035 4.000 3.960 0.008 0.000 0.297 24 G HA3 0.035 3.998 3.960 0.005 0.000 0.297 24 G C -2.288 172.616 174.900 0.007 0.000 1.422 24 G CA 0.107 45.211 45.100 0.007 0.000 0.942 24 G HN -0.403 7.892 8.290 0.009 0.000 0.510 25 E N 2.363 122.567 120.200 0.007 0.000 2.217 25 E HA 0.070 4.426 4.350 0.010 0.000 0.279 25 E C 0.024 176.628 176.600 0.006 0.000 1.068 25 E CA -0.231 56.174 56.400 0.008 0.000 0.882 25 E CB 0.827 30.533 29.700 0.011 0.000 1.039 25 E HN 0.096 8.460 8.360 0.007 0.000 0.418 26 I N 6.102 126.677 120.570 0.007 0.000 2.517 26 I HA -0.055 4.115 4.170 -0.001 0.000 0.285 26 I C 0.179 176.301 176.117 0.008 0.000 1.106 26 I CA -0.048 61.255 61.300 0.005 0.000 1.402 26 I CB -0.207 37.797 38.000 0.007 0.000 1.399 26 I HN 0.113 8.328 8.210 0.009 0.000 0.535 27 T N 5.353 119.904 114.554 -0.004 0.000 2.900 27 T HA -0.021 4.340 4.350 0.018 0.000 0.307 27 T C 0.219 174.928 174.700 0.015 0.000 1.065 27 T CA -0.381 61.716 62.100 -0.006 0.000 1.105 27 T CB 0.687 69.515 68.868 -0.066 0.000 0.979 27 T HN -0.010 8.222 8.240 -0.014 0.000 0.544 28 K N 3.743 124.192 120.400 0.080 0.000 2.350 28 K HA 0.068 4.438 4.320 0.084 0.000 0.279 28 K C 0.459 177.147 176.600 0.147 0.000 1.027 28 K CA 0.357 56.723 56.287 0.133 0.000 0.969 28 K CB 0.390 33.009 32.500 0.200 0.000 0.954 28 K HN 0.266 8.588 8.250 0.120 0.000 0.474 29 S N 2.495 118.259 115.700 0.107 0.000 2.713 29 S HA -0.043 4.458 4.470 0.052 0.000 0.277 29 S C 0.150 174.833 174.600 0.138 0.000 1.168 29 S CA -0.101 58.151 58.200 0.087 0.000 0.994 29 S CB 1.170 64.395 63.200 0.042 0.000 1.054 29 S HN -0.122 8.238 8.310 0.083 0.000 0.555 30 A N -0.602 122.279 122.820 0.102 0.000 2.739 30 A HA -0.243 4.121 4.320 0.073 0.000 0.296 30 A C -0.892 176.779 177.584 0.146 0.000 1.488 30 A CA 0.755 52.849 52.037 0.095 0.000 0.746 30 A CB -1.726 17.311 19.000 0.060 0.000 1.047 30 A HN 0.206 8.397 8.150 0.068 0.000 0.477 31 H N -0.850 118.233 119.070 0.021 0.000 2.745 31 H HA 0.023 4.596 4.556 0.029 0.000 0.373 31 H C -1.144 174.212 175.328 0.047 0.000 1.226 31 H CA -1.343 54.723 56.048 0.029 0.000 1.435 31 H CB 0.918 30.695 29.762 0.024 0.000 1.461 31 H HN -0.094 8.340 8.280 0.257 0.000 0.616 32 P HA -0.003 4.501 4.420 0.141 0.000 0.268 32 P C -1.605 175.784 177.300 0.148 0.000 1.282 32 P CA -0.020 63.141 63.100 0.101 0.000 0.880 32 P CB -0.688 31.028 31.700 0.027 0.000 0.971 33 A N 4.377 127.294 122.820 0.160 0.000 2.302 33 A HA 0.170 4.559 4.320 0.114 0.000 0.285 33 A C -0.525 177.178 177.584 0.199 0.000 1.105 33 A CA -0.721 51.392 52.037 0.126 0.000 0.816 33 A CB 1.237 20.267 19.000 0.050 0.000 1.067 33 A HN -0.066 8.175 8.150 0.152 0.000 0.489 34 R N 0.289 120.875 120.500 0.143 0.000 2.583 34 R HA -0.189 4.283 4.340 0.220 0.000 0.274 34 R C -0.532 175.899 176.300 0.218 0.000 0.998 34 R CA 0.206 56.412 56.100 0.177 0.000 1.081 34 R CB 0.291 30.643 30.300 0.086 0.000 0.940 34 R HN 0.181 8.507 8.270 0.093 0.000 0.413 35 F N 5.566 125.506 119.950 -0.017 0.000 2.404 35 F HA 0.102 4.606 4.527 -0.039 0.000 0.358 35 F C 0.016 175.763 175.800 -0.089 0.000 1.120 35 F CA -0.416 57.567 58.000 -0.028 0.000 1.144 35 F CB 0.384 39.390 39.000 0.010 0.000 1.133 35 F HN 0.153 8.719 8.300 0.443 0.000 0.495 36 S N 5.345 120.970 115.700 -0.126 0.000 2.835 36 S HA 0.206 4.450 4.470 -0.377 0.000 0.140 36 S C -1.376 173.051 174.600 -0.289 0.000 1.131 36 S CA -0.474 57.502 58.200 -0.373 0.000 1.110 36 S CB 0.356 63.164 63.200 -0.654 0.000 1.683 36 S HN 0.221 8.416 8.310 -0.191 0.000 0.473 37 P HA 0.176 4.511 4.420 -0.142 0.000 0.219 37 P C -0.719 176.529 177.300 -0.087 0.000 1.150 37 P CA 0.951 63.976 63.100 -0.125 0.000 0.814 37 P CB 0.421 32.069 31.700 -0.086 0.000 0.787 38 D N -3.787 116.583 120.400 -0.051 0.000 2.714 38 D HA 0.119 4.752 4.640 -0.012 0.000 0.278 38 D C -0.222 176.136 176.300 0.097 0.000 1.102 38 D CA -1.248 52.759 54.000 0.013 0.000 1.108 38 D CB 2.198 43.029 40.800 0.051 0.000 1.444 38 D HN -0.580 7.766 8.370 -0.040 0.000 0.568 39 D N -1.142 119.352 120.400 0.157 0.000 2.289 39 D HA -0.101 4.799 4.640 0.434 0.000 0.207 39 D C 0.665 177.150 176.300 0.309 0.000 0.966 39 D CA 2.020 56.192 54.000 0.288 0.000 0.868 39 D CB 0.410 41.299 40.800 0.147 0.000 0.943 39 D HN 0.308 8.736 8.370 0.097 0.000 0.514 40 K N -1.817 118.699 120.400 0.193 0.000 2.442 40 K HA -0.269 4.081 4.320 0.050 0.000 0.198 40 K C 0.723 177.384 176.600 0.103 0.000 1.042 40 K CA 1.498 57.848 56.287 0.104 0.000 0.958 40 K CB -1.144 31.401 32.500 0.074 0.000 0.766 40 K HN -0.792 7.691 8.250 0.159 -0.137 0.474 41 Y N -3.829 116.484 120.300 0.022 0.000 2.241 41 Y HA -0.309 4.263 4.550 0.037 0.000 0.286 41 Y C 0.078 175.993 175.900 0.026 0.000 1.166 41 Y CA -0.101 58.018 58.100 0.033 0.000 1.203 41 Y CB -0.993 37.494 38.460 0.044 0.000 0.977 41 Y HN -0.749 7.781 8.280 0.521 0.063 0.529 42 S N 0.687 115.875 115.700 -0.852 0.000 2.516 42 S HA -0.038 3.934 4.470 -0.830 0.000 0.282 42 S C 1.217 175.644 174.600 -0.288 0.000 1.286 42 S CA 0.132 57.900 58.200 -0.720 0.000 1.066 42 S CB 1.261 64.094 63.200 -0.611 0.000 0.884 42 S HN -0.687 7.185 8.310 -0.679 0.030 0.491 43 R N 4.189 124.564 120.500 -0.208 0.000 2.148 43 R HA -0.306 3.983 4.340 -0.085 0.000 0.227 43 R C 1.936 178.181 176.300 -0.092 0.000 1.103 43 R CA 2.853 58.888 56.100 -0.109 0.000 0.983 43 R CB -0.663 29.590 30.300 -0.077 0.000 0.874 43 R HN 0.626 8.756 8.270 -0.234 0.000 0.451 44 Q N 0.910 120.643 119.800 -0.112 0.000 2.084 44 Q HA -0.240 4.059 4.340 -0.069 0.000 0.202 44 Q C 1.946 177.901 176.000 -0.075 0.000 0.978 44 Q CA 2.672 58.424 55.803 -0.086 0.000 0.844 44 Q CB -0.765 27.920 28.738 -0.088 0.000 0.898 44 Q HN 0.182 8.332 8.270 -0.149 0.030 0.426 45 R N -2.673 117.776 120.500 -0.085 0.000 2.120 45 R HA -0.244 4.066 4.340 -0.049 0.000 0.234 45 R C 1.335 177.610 176.300 -0.041 0.000 1.123 45 R CA 2.007 58.073 56.100 -0.057 0.000 0.975 45 R CB -0.729 29.540 30.300 -0.052 0.000 0.866 45 R HN -0.321 7.878 8.270 -0.119 0.000 0.446 46 V N -3.112 116.776 119.914 -0.043 0.000 2.407 46 V HA -0.168 3.941 4.120 -0.017 0.000 0.245 46 V C 0.731 176.811 176.094 -0.022 0.000 1.041 46 V CA 2.207 64.491 62.300 -0.026 0.000 1.040 46 V CB 0.045 31.855 31.823 -0.023 0.000 0.671 46 V HN -0.680 7.354 8.190 -0.060 0.120 0.455 47 T N 1.886 116.423 114.554 -0.030 0.000 2.908 47 T HA -0.236 4.108 4.350 -0.011 0.000 0.301 47 T C 0.273 174.958 174.700 -0.025 0.000 1.019 47 T CA 1.554 63.641 62.100 -0.022 0.000 1.152 47 T CB 0.243 69.093 68.868 -0.029 0.000 0.966 47 T HN -0.430 7.711 8.240 -0.040 0.076 0.540 48 L N 3.578 124.795 121.223 -0.009 0.000 2.428 48 L HA -0.211 4.122 4.340 -0.011 0.000 0.266 48 L C 0.243 177.087 176.870 -0.043 0.000 1.269 48 L CA 0.326 55.160 54.840 -0.009 0.000 0.821 48 L CB 0.272 42.344 42.059 0.022 0.000 1.095 48 L HN -0.048 8.184 8.230 0.004 0.000 0.559 49 K N -0.938 119.432 120.400 -0.050 0.000 2.453 49 K HA -0.220 4.030 4.320 -0.117 0.000 0.280 49 K C -0.085 176.361 176.600 -0.256 0.000 1.045 49 K CA 0.878 57.097 56.287 -0.114 0.000 1.059 49 K CB -0.063 32.391 32.500 -0.076 0.000 0.901 49 K HN -0.075 8.162 8.250 -0.022 0.000 0.475 50 K N 4.315 124.495 120.400 -0.367 0.000 2.570 50 K HA 0.134 3.833 4.320 -1.035 0.000 0.210 50 K C 0.061 176.116 176.600 -0.909 0.000 1.048 50 K CA -0.007 55.854 56.287 -0.709 0.000 1.167 50 K CB -0.246 32.034 32.500 -0.367 0.000 0.892 50 K HN 0.439 8.535 8.250 -0.256 0.000 0.480 51 R N -2.640 117.464 120.500 -0.659 0.000 2.206 51 R HA -0.037 4.104 4.340 -0.332 0.000 0.198 51 R C -0.400 175.744 176.300 -0.261 0.000 0.986 51 R CA 0.438 56.307 56.100 -0.384 0.000 1.029 51 R CB -0.303 29.892 30.300 -0.173 0.000 0.966 51 R HN -0.263 7.615 8.270 -0.500 0.092 0.487 52 F N -2.850 117.098 119.950 -0.003 0.000 3.027 52 F HA -0.234 4.292 4.527 -0.003 0.000 0.276 52 F C 0.038 175.837 175.800 -0.002 0.000 0.967 52 F CA 0.045 58.043 58.000 -0.003 0.000 0.929 52 F CB -2.218 36.780 39.000 -0.003 0.000 0.873 52 F HN -0.194 7.843 8.300 -0.438 0.000 0.787 53 G N -1.111 107.755 108.800 0.111 0.000 3.458 53 G HA2 0.020 4.023 3.960 0.073 0.000 0.256 53 G HA3 0.020 4.001 3.960 0.036 0.000 0.256 53 G C -0.984 173.954 174.900 0.064 0.000 0.938 53 G CA -0.304 44.837 45.100 0.068 0.000 1.890 53 G HN 0.113 8.441 8.290 0.063 0.000 0.639 54 L N 0.341 121.612 121.223 0.080 0.000 2.468 54 L HA 0.007 4.376 4.340 0.049 0.000 0.254 54 L C -0.367 176.524 176.870 0.036 0.000 1.171 54 L CA -0.146 54.727 54.840 0.054 0.000 0.809 54 L CB 1.061 43.151 42.059 0.052 0.000 1.155 54 L HN -0.636 7.586 8.230 0.108 0.073 0.473 55 V N 2.328 122.257 119.914 0.025 0.000 2.462 55 V HA 0.321 4.452 4.120 0.019 0.000 0.257 55 V C -1.869 174.233 176.094 0.013 0.000 0.944 55 V CA -3.017 59.294 62.300 0.018 0.000 0.903 55 V CB -0.932 30.901 31.823 0.015 0.000 1.128 55 V HN 0.094 8.298 8.190 0.025 0.000 0.486 56 P HA 0.144 4.567 4.420 0.006 0.000 0.271 56 P C -0.884 176.419 177.300 0.005 0.000 1.216 56 P CA 0.118 63.221 63.100 0.006 0.000 0.776 56 P CB 0.851 32.553 31.700 0.003 0.000 0.881 57 G N 0.661 109.463 108.800 0.003 0.000 2.539 57 G HA2 -0.105 3.856 3.960 0.002 0.000 0.138 57 G HA3 -0.105 3.857 3.960 0.004 0.000 0.138 57 G C -1.361 173.540 174.900 0.002 0.000 1.148 57 G CA -0.147 44.955 45.100 0.003 0.000 1.057 57 G HN -0.068 8.224 8.290 0.003 0.000 0.511 58 Q N 0.000 119.801 119.800 0.002 0.000 2.315 58 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 58 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 58 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 58 Q HN 0.000 8.272 8.270 0.003 0.000 0.481