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 1nz9_1_A DATA FIRST_RESID 127 DATA SEQUENCE AQVAFREGDQ VRVVSGPFAD FTGTVTEINP ERGKVKVMVT IFGRETPVEL DATA SEQUENCE DFSQVVKA 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 127 A HA 0.000 4.326 4.320 0.010 0.000 0.244 127 A C 0.000 177.591 177.584 0.011 0.000 1.274 127 A CA 0.000 52.042 52.037 0.009 0.000 0.836 127 A CB 0.000 19.004 19.000 0.007 0.000 0.831 128 Q N 0.807 120.616 119.800 0.015 0.000 2.451 128 Q HA 0.742 5.093 4.340 0.018 0.000 0.281 128 Q C -1.882 174.135 176.000 0.028 0.000 1.099 128 Q CA -0.923 54.892 55.803 0.021 0.000 0.806 128 Q CB 3.119 31.870 28.738 0.023 0.000 1.419 128 Q HN 0.762 9.042 8.270 0.016 0.000 0.427 129 V N 0.590 120.525 119.914 0.036 0.000 2.971 129 V HA 0.278 4.430 4.120 0.054 0.000 0.309 129 V C -1.080 175.065 176.094 0.085 0.000 1.130 129 V CA -0.933 61.399 62.300 0.053 0.000 0.964 129 V CB 1.912 33.759 31.823 0.039 0.000 1.029 129 V HN 0.053 8.263 8.190 0.034 0.000 0.427 130 A N 6.516 129.413 122.820 0.127 0.000 1.911 130 A HA 0.100 4.523 4.320 0.172 0.000 0.212 130 A C -0.606 177.193 177.584 0.357 0.000 1.189 130 A CA 1.368 53.526 52.037 0.202 0.000 0.639 130 A CB 0.066 19.171 19.000 0.175 0.000 0.839 130 A HN 0.040 8.259 8.150 0.115 0.000 0.449 131 F N -2.840 117.188 119.950 0.130 0.000 2.668 131 F HA 0.129 4.728 4.527 0.120 0.000 0.309 131 F C -1.954 173.904 175.800 0.097 0.000 1.117 131 F CA -0.401 57.692 58.000 0.154 0.000 0.951 131 F CB 2.280 41.480 39.000 0.333 0.000 1.323 131 F HN -0.709 7.765 8.300 0.289 0.000 0.451 132 R N 2.480 122.772 120.500 -0.346 0.000 2.535 132 R HA 0.315 4.663 4.340 0.014 0.000 0.274 132 R C -1.515 174.653 176.300 -0.220 0.000 1.090 132 R CA -1.311 54.692 56.100 -0.162 0.000 0.930 132 R CB 3.546 33.761 30.300 -0.142 0.000 1.223 132 R HN 0.173 7.745 8.270 -1.163 0.000 0.441 133 E N 2.984 123.174 120.200 -0.016 0.000 2.437 133 E HA -0.296 4.099 4.350 0.075 0.000 0.263 133 E C 0.286 176.858 176.600 -0.046 0.000 1.030 133 E CA 1.082 57.492 56.400 0.017 0.000 0.934 133 E CB -0.358 29.376 29.700 0.056 0.000 0.943 133 E HN 0.450 8.833 8.360 0.038 0.000 0.444 134 G N 3.096 111.879 108.800 -0.029 0.000 2.162 134 G HA2 -0.531 3.504 3.960 -0.018 0.000 0.260 134 G HA3 -0.531 3.408 3.960 -0.035 0.000 0.260 134 G C -0.436 174.416 174.900 -0.081 0.000 0.976 134 G CA 0.251 45.327 45.100 -0.040 0.000 0.655 134 G HN 0.232 8.528 8.290 0.011 0.000 0.533 135 D N 0.728 121.033 120.400 -0.159 0.000 2.423 135 D HA 0.293 4.842 4.640 -0.153 0.000 0.255 135 D C -1.569 174.650 176.300 -0.134 0.000 1.174 135 D CA -0.420 53.455 54.000 -0.209 0.000 1.008 135 D CB 1.340 41.879 40.800 -0.435 0.000 1.101 135 D HN -0.701 7.491 8.370 -0.190 0.064 0.516 136 Q N -1.853 117.881 119.800 -0.111 0.000 2.316 136 Q HA 0.967 5.553 4.340 -0.020 -0.259 0.264 136 Q C -0.715 175.270 176.000 -0.025 0.000 0.987 136 Q CA -1.366 54.411 55.803 -0.043 0.000 0.852 136 Q CB 2.441 31.166 28.738 -0.023 0.000 1.287 136 Q HN 0.448 8.639 8.270 -0.131 0.000 0.448 137 V N -2.022 117.904 119.914 0.020 0.000 2.709 137 V HA 0.854 5.085 4.120 0.025 -0.096 0.308 137 V C -1.485 174.630 176.094 0.036 0.000 1.062 137 V CA -2.673 59.648 62.300 0.036 0.000 0.901 137 V CB 2.941 34.807 31.823 0.071 0.000 1.003 137 V HN -0.238 7.969 8.190 0.028 0.000 0.425 138 R N 3.540 124.059 120.500 0.031 0.000 2.583 138 R HA 0.448 5.022 4.340 0.069 -0.192 0.268 138 R C 0.409 176.736 176.300 0.046 0.000 1.101 138 R CA -0.539 55.588 56.100 0.045 0.000 1.180 138 R CB 1.997 32.314 30.300 0.028 0.000 1.128 138 R HN 0.255 8.539 8.270 0.023 0.000 0.568 139 V N -0.914 119.045 119.914 0.075 0.000 3.264 139 V HA -0.141 4.020 4.120 0.068 0.000 0.304 139 V C -0.206 175.925 176.094 0.062 0.000 1.086 139 V CA 0.935 63.288 62.300 0.089 0.000 1.090 139 V CB 0.515 32.443 31.823 0.175 0.000 1.112 139 V HN -0.068 8.177 8.190 0.091 0.000 0.472 140 V N 2.833 122.789 119.914 0.068 0.000 2.256 140 V HA -0.151 3.989 4.120 0.033 0.000 0.240 140 V C -0.092 176.030 176.094 0.048 0.000 1.036 140 V CA 1.011 63.341 62.300 0.050 0.000 1.008 140 V CB 0.548 32.400 31.823 0.049 0.000 0.648 140 V HN 0.143 8.384 8.190 0.085 0.000 0.453 141 S N -5.173 110.569 115.700 0.070 0.000 2.815 141 S HA 0.014 4.495 4.470 0.019 0.000 0.296 141 S C -1.790 172.837 174.600 0.045 0.000 1.224 141 S CA -0.585 57.639 58.200 0.040 0.000 0.938 141 S CB 0.999 64.212 63.200 0.022 0.000 1.285 141 S HN -0.535 7.838 8.310 0.105 0.000 0.549 142 G N 0.908 109.695 108.800 -0.021 0.000 2.693 142 G HA2 -0.181 3.716 3.960 -0.106 0.000 0.226 142 G HA3 -0.181 3.718 3.960 -0.102 0.000 0.226 142 G C -1.508 173.262 174.900 -0.218 0.000 1.354 142 G CA -0.099 44.935 45.100 -0.109 0.000 0.873 142 G HN -0.101 8.175 8.290 -0.024 0.000 0.562 143 P HA -0.103 4.170 4.420 -0.245 0.000 0.225 143 P C -0.673 176.431 177.300 -0.327 0.000 1.148 143 P CA 1.551 64.380 63.100 -0.451 0.000 0.779 143 P CB 0.239 31.562 31.700 -0.628 0.000 0.780 144 F N -4.294 115.726 119.950 0.118 0.000 2.660 144 F HA 0.114 4.900 4.527 0.430 0.000 0.302 144 F C 0.827 176.667 175.800 0.067 0.000 1.103 144 F CA -1.715 56.414 58.000 0.214 0.000 1.340 144 F CB -0.866 38.255 39.000 0.201 0.000 1.048 144 F HN -0.654 7.215 8.300 -0.628 0.055 0.551 145 A N 0.109 122.954 122.820 0.042 0.000 2.426 145 A HA -0.112 4.233 4.320 0.041 0.000 0.247 145 A C -1.111 176.386 177.584 -0.146 0.000 1.389 145 A CA 0.511 52.535 52.037 -0.021 0.000 1.129 145 A CB -1.998 16.981 19.000 -0.035 0.000 0.928 145 A HN -0.307 7.635 8.150 -0.036 0.186 0.557 146 D N -2.786 117.426 120.400 -0.313 0.000 3.091 146 D HA 0.150 4.615 4.640 -0.291 0.000 0.306 146 D C -1.532 174.275 176.300 -0.822 0.000 1.660 146 D CA 0.466 54.140 54.000 -0.543 0.000 0.795 146 D CB 0.813 41.224 40.800 -0.647 0.000 1.331 146 D HN -0.324 7.780 8.370 -0.239 0.122 0.490 147 F N -2.884 117.110 119.950 0.073 0.000 2.685 147 F HA 0.277 4.833 4.527 0.049 0.000 0.315 147 F C -2.009 173.817 175.800 0.044 0.000 1.126 147 F CA -1.669 56.369 58.000 0.063 0.000 0.950 147 F CB 3.757 42.810 39.000 0.089 0.000 1.360 147 F HN -0.890 7.400 8.300 -0.017 0.000 0.469 148 T N -2.664 112.040 114.554 0.250 0.000 2.724 148 T HA 0.734 5.306 4.350 0.110 -0.157 0.274 148 T C -0.865 173.888 174.700 0.088 0.000 0.984 148 T CA -2.801 59.375 62.100 0.126 0.000 1.024 148 T CB 2.940 71.857 68.868 0.083 0.000 1.320 148 T HN 0.297 8.714 8.240 0.294 0.000 0.555 149 G N -2.977 105.853 108.800 0.050 0.000 2.692 149 G HA2 0.499 4.663 3.960 0.020 0.000 0.291 149 G HA3 0.499 4.473 3.960 0.023 0.000 0.291 149 G C -2.781 172.132 174.900 0.022 0.000 1.423 149 G CA -0.394 44.722 45.100 0.028 0.000 0.843 149 G HN -0.453 7.865 8.290 0.047 0.000 0.486 150 T N 3.992 118.554 114.554 0.014 0.000 2.781 150 T HA 0.340 4.834 4.350 0.005 -0.141 0.305 150 T C 0.802 175.519 174.700 0.027 0.000 1.001 150 T CA -0.543 61.563 62.100 0.011 0.000 0.950 150 T CB 0.708 69.577 68.868 0.002 0.000 0.955 150 T HN -0.287 7.945 8.240 0.008 0.013 0.471 151 V N 10.337 130.279 119.914 0.046 0.000 2.452 151 V HA -0.323 4.098 4.120 0.105 -0.238 0.286 151 V C 0.350 176.483 176.094 0.065 0.000 0.995 151 V CA 1.373 63.729 62.300 0.093 0.000 1.116 151 V CB -0.823 31.102 31.823 0.170 0.000 0.954 151 V HN 0.263 8.470 8.190 0.028 0.000 0.473 152 T N 10.041 124.631 114.554 0.059 0.000 3.039 152 T HA 0.044 4.414 4.350 0.034 0.000 0.250 152 T C -0.749 173.982 174.700 0.053 0.000 1.052 152 T CA 0.244 62.370 62.100 0.042 0.000 1.125 152 T CB 0.734 69.618 68.868 0.026 0.000 0.908 152 T HN 0.547 8.823 8.240 0.061 0.000 0.473 153 E N -1.895 118.346 120.200 0.068 0.000 2.412 153 E HA 0.211 4.604 4.350 0.072 0.000 0.279 153 E C -2.545 174.111 176.600 0.094 0.000 0.984 153 E CA -0.963 55.479 56.400 0.070 0.000 0.788 153 E CB 1.980 31.707 29.700 0.045 0.000 1.277 153 E HN -0.776 7.628 8.360 0.074 0.000 0.455 154 I N -1.407 119.219 120.570 0.093 0.000 2.892 154 I HA 0.264 4.495 4.170 0.101 0.000 0.306 154 I C -0.618 175.532 176.117 0.054 0.000 1.078 154 I CA -0.918 60.441 61.300 0.098 0.000 1.032 154 I CB 2.947 41.036 38.000 0.148 0.000 1.229 154 I HN 0.078 8.335 8.210 0.078 0.000 0.435 155 N N 3.278 121.997 118.700 0.033 0.000 2.690 155 N HA 0.453 5.199 4.740 0.010 0.000 0.255 155 N C -1.768 173.727 175.510 -0.025 0.000 1.195 155 N CA -1.573 51.480 53.050 0.006 0.000 0.790 155 N CB 1.743 40.233 38.487 0.006 0.000 1.216 155 N HN -0.084 8.320 8.380 0.039 0.000 0.528 156 P HA -0.013 4.342 4.420 -0.109 0.000 0.220 156 P C 0.086 177.352 177.300 -0.057 0.000 1.152 156 P CA 1.778 64.840 63.100 -0.063 0.000 0.812 156 P CB 0.192 31.867 31.700 -0.041 0.000 0.792 157 E N -2.003 118.177 120.200 -0.034 0.000 2.160 157 E HA -0.224 4.108 4.350 -0.030 0.000 0.195 157 E C 0.875 177.455 176.600 -0.033 0.000 0.991 157 E CA 2.272 58.654 56.400 -0.029 0.000 0.810 157 E CB -0.608 29.082 29.700 -0.017 0.000 0.742 157 E HN 0.059 8.405 8.360 -0.023 0.000 0.466 158 R N -4.316 116.164 120.500 -0.034 0.000 2.107 158 R HA 0.233 4.555 4.340 -0.030 0.000 0.195 158 R C 0.072 176.343 176.300 -0.049 0.000 1.214 158 R CA 0.120 56.201 56.100 -0.032 0.000 1.129 158 R CB 1.861 32.150 30.300 -0.019 0.000 1.045 158 R HN -0.541 7.690 8.270 -0.032 0.020 0.489 159 G N -0.486 108.282 108.800 -0.054 0.000 2.321 159 G HA2 -0.210 3.694 3.960 -0.141 0.000 0.177 159 G HA3 -0.210 3.697 3.960 -0.088 0.000 0.177 159 G C -1.787 173.102 174.900 -0.018 0.000 1.072 159 G CA -0.366 44.686 45.100 -0.081 0.000 0.768 159 G HN 0.197 8.463 8.290 -0.039 0.000 0.481 160 K N -1.368 119.036 120.400 0.007 0.000 2.313 160 K HA 1.027 5.573 4.320 0.051 -0.195 0.235 160 K C -1.677 174.961 176.600 0.064 0.000 1.035 160 K CA -2.106 54.204 56.287 0.038 0.000 0.868 160 K CB 4.245 36.756 32.500 0.019 0.000 1.232 160 K HN -0.641 7.605 8.250 -0.007 0.000 0.459 161 V N -7.598 112.346 119.914 0.050 0.000 2.924 161 V HA 0.516 4.672 4.120 0.061 0.000 0.300 161 V C -2.664 173.444 176.094 0.023 0.000 1.227 161 V CA -1.701 60.623 62.300 0.039 0.000 0.954 161 V CB 3.647 35.455 31.823 -0.024 0.000 1.055 161 V HN 0.656 8.867 8.190 0.035 0.000 0.429 162 K N 5.478 125.901 120.400 0.038 0.000 2.274 162 K HA 0.519 4.844 4.320 0.008 0.000 0.262 162 K C -1.750 174.870 176.600 0.033 0.000 0.961 162 K CA -1.409 54.893 56.287 0.024 0.000 0.833 162 K CB 2.740 35.252 32.500 0.021 0.000 1.102 162 K HN -0.109 8.177 8.250 0.060 0.000 0.436 163 V N 0.626 120.549 119.914 0.014 0.000 2.841 163 V HA 0.723 5.024 4.120 0.028 -0.163 0.310 163 V C -2.088 174.002 176.094 -0.006 0.000 1.090 163 V CA -3.036 59.274 62.300 0.017 0.000 0.930 163 V CB 4.106 35.945 31.823 0.027 0.000 1.014 163 V HN -0.045 8.144 8.190 -0.002 0.000 0.425 164 M N 3.524 123.121 119.600 -0.006 0.000 2.201 164 M HA 0.267 4.728 4.480 -0.031 0.000 0.345 164 M C -0.563 175.721 176.300 -0.026 0.000 1.352 164 M CA -0.560 54.727 55.300 -0.021 0.000 1.218 164 M CB -1.166 31.424 32.600 -0.016 0.000 1.512 164 M HN -0.268 7.979 8.290 0.004 0.045 0.447 165 V N 0.094 119.980 119.914 -0.046 0.000 3.262 165 V HA 0.888 5.182 4.120 -0.021 -0.186 0.313 165 V C -0.339 175.695 176.094 -0.099 0.000 1.070 165 V CA -2.550 59.717 62.300 -0.054 0.000 1.049 165 V CB 1.817 33.604 31.823 -0.061 0.000 1.157 165 V HN -0.186 7.968 8.190 -0.060 0.000 0.454 166 T N -1.530 112.926 114.554 -0.163 0.000 2.890 166 T HA 0.604 5.067 4.350 -0.157 -0.206 0.295 166 T C -1.001 173.416 174.700 -0.471 0.000 0.993 166 T CA -1.543 60.423 62.100 -0.223 0.000 0.979 166 T CB 0.993 69.768 68.868 -0.155 0.000 0.967 166 T HN 0.044 8.189 8.240 -0.159 0.000 0.441 167 I N 6.297 126.678 120.570 -0.316 0.000 2.465 167 I HA 0.271 4.002 4.170 -0.731 0.000 0.291 167 I C -0.851 175.268 176.117 0.004 0.000 1.014 167 I CA -1.343 59.774 61.300 -0.305 0.000 1.093 167 I CB 3.235 41.188 38.000 -0.079 0.000 1.267 167 I HN 0.275 8.378 8.210 -0.178 0.000 0.431 168 F N 8.504 128.355 119.950 -0.164 0.000 3.074 168 F HA -0.309 4.212 4.527 -0.010 0.000 0.289 168 F C -0.323 175.442 175.800 -0.060 0.000 0.863 168 F CA 0.227 58.195 58.000 -0.054 0.000 1.121 168 F CB -0.971 38.019 39.000 -0.018 0.000 1.169 168 F HN 0.661 8.974 8.300 0.020 0.000 0.570 169 G N -1.291 107.459 108.800 -0.082 0.000 2.289 169 G HA2 -0.364 3.542 3.960 -0.091 0.000 0.280 169 G HA3 -0.364 3.521 3.960 -0.126 0.000 0.280 169 G C -1.192 173.680 174.900 -0.046 0.000 1.089 169 G CA -0.053 44.992 45.100 -0.092 0.000 0.939 169 G HN 0.175 8.373 8.290 -0.114 0.024 0.499 170 R N -1.960 118.517 120.500 -0.039 0.000 2.561 170 R HA 0.121 4.447 4.340 -0.023 0.000 0.266 170 R C -1.989 174.283 176.300 -0.047 0.000 1.091 170 R CA -0.886 55.201 56.100 -0.021 0.000 0.927 170 R CB 2.554 32.868 30.300 0.023 0.000 1.240 170 R HN -0.225 8.002 8.270 -0.072 0.000 0.449 171 E N 4.530 124.706 120.200 -0.040 0.000 2.418 171 E HA 0.106 4.555 4.350 -0.061 -0.136 0.261 171 E C -0.102 176.468 176.600 -0.051 0.000 1.070 171 E CA 1.679 58.051 56.400 -0.047 0.000 0.931 171 E CB 0.586 30.267 29.700 -0.033 0.000 0.954 171 E HN 0.356 8.698 8.360 -0.029 0.000 0.439 172 T N 3.829 118.345 114.554 -0.064 0.000 3.634 172 T HA 0.241 4.558 4.350 -0.056 0.000 0.319 172 T C -2.506 172.150 174.700 -0.075 0.000 0.773 172 T CA -1.720 60.337 62.100 -0.071 0.000 1.085 172 T CB 0.775 69.585 68.868 -0.097 0.000 1.025 172 T HN 0.456 8.657 8.240 -0.065 0.000 0.483 173 P HA 0.019 4.413 4.420 -0.043 0.000 0.270 173 P C -0.939 176.326 177.300 -0.057 0.000 1.242 173 P CA -0.475 62.597 63.100 -0.046 0.000 0.768 173 P CB -0.145 31.537 31.700 -0.030 0.000 0.820 174 V N 0.239 120.114 119.914 -0.065 0.000 2.962 174 V HA 0.532 4.612 4.120 -0.066 0.000 0.313 174 V C -1.705 174.358 176.094 -0.050 0.000 1.099 174 V CA -2.941 59.315 62.300 -0.075 0.000 0.971 174 V CB 3.459 35.204 31.823 -0.129 0.000 1.028 174 V HN -0.205 7.949 8.190 -0.059 0.000 0.430 175 E N 1.990 122.165 120.200 -0.042 0.000 2.216 175 E HA 0.124 4.464 4.350 -0.016 0.000 0.279 175 E C -1.485 175.101 176.600 -0.023 0.000 0.997 175 E CA -0.859 55.527 56.400 -0.023 0.000 0.817 175 E CB 1.086 30.778 29.700 -0.014 0.000 1.096 175 E HN -0.027 8.305 8.360 -0.047 0.000 0.393 176 L N 1.656 122.871 121.223 -0.013 0.000 2.305 176 L HA 0.495 4.831 4.340 -0.006 0.000 0.239 176 L C -1.649 175.225 176.870 0.007 0.000 1.146 176 L CA -1.073 53.762 54.840 -0.009 0.000 1.038 176 L CB 2.687 44.733 42.059 -0.021 0.000 1.591 176 L HN 0.641 8.866 8.230 -0.008 0.000 0.438 177 D N -3.327 117.081 120.400 0.013 0.000 2.609 177 D HA 0.359 5.048 4.640 0.082 0.000 0.239 177 D C 0.764 177.104 176.300 0.066 0.000 1.229 177 D CA -0.570 53.466 54.000 0.059 0.000 0.808 177 D CB 2.794 43.631 40.800 0.060 0.000 1.448 177 D HN -0.292 8.079 8.370 0.002 0.000 0.433 178 F N 1.555 121.437 119.950 -0.114 0.000 2.225 178 F HA -0.445 3.999 4.527 -0.139 0.000 0.302 178 F C 2.003 177.770 175.800 -0.054 0.000 1.068 178 F CA 4.562 62.491 58.000 -0.118 0.000 1.327 178 F CB 0.049 38.959 39.000 -0.150 0.000 1.043 178 F HN 0.790 9.355 8.300 0.441 0.000 0.506 179 S N -3.487 112.291 115.700 0.131 0.000 2.607 179 S HA -0.104 4.415 4.470 0.081 0.000 0.224 179 S C 0.285 174.912 174.600 0.045 0.000 0.969 179 S CA 2.153 60.398 58.200 0.075 0.000 0.927 179 S CB -0.395 62.839 63.200 0.057 0.000 0.772 179 S HN 0.269 8.625 8.310 0.139 0.038 0.533 180 Q N -2.312 117.506 119.800 0.029 0.000 2.086 180 Q HA 0.291 4.650 4.340 0.032 0.000 0.220 180 Q C -1.843 174.159 176.000 0.003 0.000 0.792 180 Q CA -0.324 55.493 55.803 0.023 0.000 1.062 180 Q CB 1.468 30.223 28.738 0.028 0.000 1.198 180 Q HN 0.468 8.541 8.270 0.025 0.212 0.466 181 V N -7.512 112.381 119.914 -0.035 0.000 3.182 181 V HA 0.820 5.056 4.120 -0.019 -0.128 0.308 181 V C -1.585 174.465 176.094 -0.074 0.000 1.240 181 V CA -3.158 59.103 62.300 -0.064 0.000 1.063 181 V CB 3.669 35.411 31.823 -0.134 0.000 1.076 181 V HN -0.779 7.288 8.190 -0.035 0.103 0.446 182 V N -6.030 113.855 119.914 -0.048 0.000 2.971 182 V HA 0.404 4.507 4.120 -0.028 0.000 0.309 182 V C -1.595 174.504 176.094 0.008 0.000 1.130 182 V CA -2.802 59.487 62.300 -0.019 0.000 0.964 182 V CB 3.973 35.800 31.823 0.007 0.000 1.029 182 V HN 0.487 8.659 8.190 -0.030 0.000 0.427 183 K N 4.743 125.167 120.400 0.040 0.000 2.276 183 K HA -0.039 4.319 4.320 0.064 0.000 0.283 183 K C -0.935 175.679 176.600 0.022 0.000 1.044 183 K CA -0.236 56.086 56.287 0.058 0.000 0.944 183 K CB 0.072 32.636 32.500 0.106 0.000 1.012 183 K HN 0.233 8.509 8.250 0.043 0.000 0.472 184 A N 0.000 122.820 122.820 0.000 0.000 2.254 184 A HA 0.000 4.322 4.320 0.003 0.000 0.244 184 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 184 A CB 0.000 19.001 19.000 0.001 0.000 0.831 184 A HN 0.000 8.142 8.150 -0.013 0.000 0.486