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 1vd4_20_A DATA FIRST_RESID 113 DATA SEQUENCE RIETDERDST NRASFKCPVC SSTFTDLEAN QLFDPMTGTF RCTFCHTEVE DATA SEQUENCE EDESAMPKKD AR 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 113 R HA 0.000 4.341 4.340 0.002 0.000 0.208 113 R C 0.000 176.301 176.300 0.002 0.000 0.893 113 R CA 0.000 56.101 56.100 0.002 0.000 0.921 113 R CB 0.000 30.301 30.300 0.002 0.000 0.687 114 I N 1.522 122.094 120.570 0.002 0.000 4.389 114 I HA 0.373 4.545 4.170 0.002 0.000 0.227 114 I C 0.692 176.811 176.117 0.003 0.000 1.528 114 I CA -0.465 60.837 61.300 0.003 0.000 1.068 114 I CB 1.160 39.162 38.000 0.003 0.000 1.669 114 I HN -0.051 8.160 8.210 0.002 0.000 0.686 115 E N -1.834 118.368 120.200 0.004 0.000 4.429 115 E HA -0.453 3.900 4.350 0.005 0.000 0.185 115 E C 1.716 178.318 176.600 0.004 0.000 1.272 115 E CA 2.764 59.167 56.400 0.004 0.000 2.340 115 E CB -0.724 28.978 29.700 0.004 0.000 1.837 115 E HN 0.503 8.866 8.360 0.004 0.000 0.389 116 T N 1.547 116.104 114.554 0.004 0.000 3.035 116 T HA -0.148 4.204 4.350 0.004 0.000 0.268 116 T C 0.644 175.346 174.700 0.003 0.000 1.109 116 T CA 3.772 65.874 62.100 0.003 0.000 1.119 116 T CB -0.082 68.788 68.868 0.003 0.000 0.900 116 T HN 0.258 8.440 8.240 0.003 0.060 0.503 117 D N -1.576 118.826 120.400 0.003 0.000 2.340 117 D HA 0.051 4.692 4.640 0.002 0.000 0.220 117 D C -0.371 175.931 176.300 0.003 0.000 1.039 117 D CA 0.422 54.423 54.000 0.002 0.000 0.866 117 D CB -0.061 40.740 40.800 0.002 0.000 0.913 117 D HN 0.050 8.265 8.370 0.003 0.156 0.523 118 E N -0.790 119.412 120.200 0.004 0.000 2.700 118 E HA 0.180 4.532 4.350 0.003 0.000 0.253 118 E C -0.760 175.843 176.600 0.005 0.000 1.175 118 E CA -0.700 55.702 56.400 0.004 0.000 1.010 118 E CB 1.224 30.927 29.700 0.005 0.000 1.284 118 E HN -0.705 7.468 8.360 0.004 0.190 0.557 119 R N -0.806 119.697 120.500 0.006 0.000 1.430 119 R HA -0.219 4.126 4.340 0.009 0.000 0.404 119 R C -1.786 174.516 176.300 0.005 0.000 1.314 119 R CA 0.830 56.934 56.100 0.007 0.000 1.171 119 R CB -0.216 30.089 30.300 0.008 0.000 3.410 119 R HN 0.283 8.556 8.270 0.006 0.000 0.488 120 D N 1.477 121.880 120.400 0.004 0.000 2.945 120 D HA 0.122 4.763 4.640 0.002 0.000 0.369 120 D C -0.448 175.853 176.300 0.002 0.000 1.294 120 D CA -0.681 53.319 54.000 0.001 0.000 0.778 120 D CB 0.306 41.105 40.800 -0.002 0.000 1.188 120 D HN -0.024 8.349 8.370 0.005 0.000 0.479 121 S N 0.702 116.405 115.700 0.006 0.000 3.205 121 S HA -0.192 4.287 4.470 0.015 0.000 0.381 121 S C 0.735 175.338 174.600 0.005 0.000 1.122 121 S CA 1.586 59.792 58.200 0.009 0.000 1.485 121 S CB 0.394 63.599 63.200 0.009 0.000 1.058 121 S HN 0.042 8.357 8.310 0.007 0.000 0.570 122 T N 2.770 117.328 114.554 0.005 0.000 2.898 122 T HA -0.075 4.275 4.350 0.001 0.000 0.241 122 T C 0.362 175.066 174.700 0.007 0.000 1.024 122 T CA 1.665 63.767 62.100 0.003 0.000 1.174 122 T CB 0.257 69.124 68.868 -0.001 0.000 0.873 122 T HN -0.333 7.910 8.240 0.006 0.000 0.422 123 N N -0.301 118.411 118.700 0.020 0.000 2.671 123 N HA 0.113 4.855 4.740 0.004 0.000 0.303 123 N C -1.063 174.457 175.510 0.015 0.000 1.351 123 N CA -1.188 51.876 53.050 0.023 0.000 0.991 123 N CB -0.507 38.015 38.487 0.059 0.000 1.307 123 N HN -0.091 8.304 8.380 0.025 0.000 0.512 124 R N -1.028 119.472 120.500 -0.001 0.000 2.640 124 R HA -0.121 4.237 4.340 0.029 0.000 0.270 124 R C -1.040 175.198 176.300 -0.103 0.000 1.024 124 R CA 1.223 57.315 56.100 -0.014 0.000 1.085 124 R CB 0.053 30.346 30.300 -0.011 0.000 0.963 124 R HN -0.720 7.483 8.270 -0.001 0.067 0.426 125 A N 2.289 125.004 122.820 -0.174 0.000 2.351 125 A HA 0.051 4.234 4.320 -0.227 0.000 0.296 125 A C -2.647 174.645 177.584 -0.486 0.000 1.028 125 A CA -0.612 51.218 52.037 -0.345 0.000 0.575 125 A CB 1.764 20.477 19.000 -0.478 0.000 1.461 125 A HN 0.097 8.195 8.150 -0.087 0.000 0.589 126 S N -1.596 113.777 115.700 -0.546 0.000 2.519 126 S HA 0.624 5.047 4.470 -0.184 -0.063 0.309 126 S C -1.083 173.205 174.600 -0.520 0.000 1.100 126 S CA -1.359 56.616 58.200 -0.375 0.000 1.059 126 S CB 1.569 64.675 63.200 -0.156 0.000 1.008 126 S HN 0.122 8.144 8.310 -0.480 0.000 0.478 127 F N 3.739 123.715 119.950 0.042 0.000 2.399 127 F HA 0.425 5.111 4.527 0.017 -0.149 0.328 127 F C -0.683 175.243 175.800 0.211 0.000 1.084 127 F CA -0.828 57.221 58.000 0.082 0.000 1.053 127 F CB 2.516 41.528 39.000 0.020 0.000 1.209 127 F HN -0.001 8.447 8.300 0.387 0.085 0.502 128 K N 0.958 121.549 120.400 0.318 0.000 2.267 128 K HA 0.610 5.166 4.320 0.187 -0.124 0.246 128 K C -1.742 175.037 176.600 0.298 0.000 0.954 128 K CA -1.938 54.489 56.287 0.233 0.000 0.824 128 K CB 4.048 36.611 32.500 0.104 0.000 1.167 128 K HN 1.199 9.487 8.250 0.276 0.127 0.431 129 C N 4.283 123.757 119.300 0.290 0.000 2.319 129 C HA 0.706 5.341 4.460 0.292 0.000 0.335 129 C C -1.334 173.760 174.990 0.174 0.000 1.274 129 C CA -3.573 55.621 59.018 0.292 0.000 1.806 129 C CB 0.994 28.985 27.740 0.418 0.000 2.329 129 C HN 0.887 9.134 8.230 0.213 0.112 0.524 130 P HA 0.046 4.517 4.420 0.086 0.000 0.231 130 P C -0.807 176.548 177.300 0.091 0.000 1.168 130 P CA 1.942 65.102 63.100 0.101 0.000 0.779 130 P CB 0.217 31.971 31.700 0.090 0.000 0.844 131 V N 0.251 120.233 119.914 0.113 0.000 2.339 131 V HA -0.143 4.024 4.120 0.078 0.000 0.234 131 V C 1.240 177.390 176.094 0.094 0.000 1.053 131 V CA 2.276 64.636 62.300 0.100 0.000 1.042 131 V CB 0.369 32.262 31.823 0.117 0.000 0.678 131 V HN -0.338 7.902 8.190 0.141 0.035 0.475 132 C N -3.634 115.742 119.300 0.127 0.000 2.524 132 C HA 0.239 4.730 4.460 0.051 0.000 0.301 132 C C -0.105 174.908 174.990 0.039 0.000 1.296 132 C CA -1.484 57.583 59.018 0.081 0.000 1.683 132 C CB -1.015 26.799 27.740 0.123 0.000 1.764 132 C HN -0.172 8.165 8.230 0.179 0.000 0.597 133 S N -2.461 113.276 115.700 0.062 0.000 3.419 133 S HA -0.559 4.143 4.470 0.050 -0.202 0.350 133 S C -0.585 174.006 174.600 -0.015 0.000 1.128 133 S CA 0.692 58.909 58.200 0.028 0.000 0.999 133 S CB -1.600 61.599 63.200 -0.001 0.000 0.923 133 S HN 0.102 8.353 8.310 0.088 0.112 0.522 134 S N 0.539 116.243 115.700 0.007 0.000 2.652 134 S HA -0.038 4.295 4.470 -0.229 0.000 0.267 134 S C -1.071 173.393 174.600 -0.228 0.000 1.201 134 S CA 0.914 59.026 58.200 -0.146 0.000 0.996 134 S CB 1.318 64.490 63.200 -0.047 0.000 1.054 134 S HN -0.699 7.636 8.310 0.114 0.043 0.561 135 T N -0.084 114.115 114.554 -0.592 0.000 2.821 135 T HA 0.798 5.156 4.350 -0.233 -0.147 0.306 135 T C -1.144 172.932 174.700 -1.040 0.000 1.313 135 T CA -0.540 61.232 62.100 -0.547 0.000 1.012 135 T CB 3.061 71.802 68.868 -0.211 0.000 1.298 135 T HN -0.084 7.761 8.240 -0.659 0.000 0.502 136 F N -0.738 119.318 119.950 0.178 0.000 2.692 136 F HA 0.491 5.325 4.527 0.163 -0.209 0.320 136 F C -1.328 174.568 175.800 0.160 0.000 1.123 136 F CA -1.193 56.919 58.000 0.185 0.000 0.961 136 F CB 4.925 44.051 39.000 0.211 0.000 1.383 136 F HN 0.814 9.139 8.300 0.212 0.102 0.483 137 T N -5.782 108.979 114.554 0.344 0.000 2.858 137 T HA 0.462 4.985 4.350 0.094 -0.117 0.285 137 T C 0.420 175.266 174.700 0.242 0.000 1.052 137 T CA -2.624 59.589 62.100 0.189 0.000 1.009 137 T CB 2.357 71.290 68.868 0.107 0.000 1.241 137 T HN -0.151 8.462 8.240 0.379 -0.145 0.542 138 D N 0.448 120.937 120.400 0.148 0.000 2.133 138 D HA -0.428 4.370 4.640 0.263 0.000 0.195 138 D C 2.068 178.459 176.300 0.153 0.000 0.997 138 D CA 3.201 57.302 54.000 0.168 0.000 0.840 138 D CB -1.190 39.657 40.800 0.078 0.000 0.947 138 D HN 0.010 8.419 8.370 0.065 0.000 0.452 139 L N -5.959 115.336 121.223 0.120 0.000 2.261 139 L HA -0.140 4.251 4.340 0.085 0.000 0.216 139 L C 0.487 177.431 176.870 0.124 0.000 1.114 139 L CA 2.492 57.394 54.840 0.103 0.000 0.777 139 L CB -0.709 41.402 42.059 0.086 0.000 0.910 139 L HN -0.348 7.942 8.230 0.105 0.003 0.440 140 E N -3.319 116.983 120.200 0.171 0.000 2.415 140 E HA -0.010 4.415 4.350 0.126 0.000 0.197 140 E C 1.330 178.013 176.600 0.138 0.000 1.007 140 E CA 0.946 57.446 56.400 0.167 0.000 0.890 140 E CB 0.171 30.048 29.700 0.294 0.000 0.891 140 E HN 0.110 8.406 8.360 0.199 0.183 0.496 141 A N 0.766 123.695 122.820 0.182 0.000 1.930 141 A HA -0.248 4.161 4.320 0.149 0.000 0.217 141 A C 1.900 179.699 177.584 0.358 0.000 1.175 141 A CA 3.148 55.327 52.037 0.238 0.000 0.627 141 A CB -0.683 18.417 19.000 0.167 0.000 0.815 141 A HN 0.114 8.200 8.150 0.212 0.191 0.443 142 N N -4.590 114.220 118.700 0.184 0.000 2.381 142 N HA -0.257 4.536 4.740 0.090 0.000 0.182 142 N C 0.892 176.450 175.510 0.081 0.000 1.025 142 N CA 2.059 55.174 53.050 0.108 0.000 0.888 142 N CB -0.413 38.116 38.487 0.070 0.000 0.965 142 N HN -0.403 8.057 8.380 0.155 0.012 0.438 143 Q N -4.017 115.822 119.800 0.065 0.000 2.402 143 Q HA 0.043 4.381 4.340 -0.003 0.000 0.231 143 Q C 1.030 176.992 176.000 -0.062 0.000 0.888 143 Q CA 0.849 56.652 55.803 0.001 0.000 0.938 143 Q CB 1.109 29.847 28.738 -0.001 0.000 1.086 143 Q HN -0.795 7.371 8.270 0.087 0.157 0.543 144 L N -1.019 120.177 121.223 -0.045 0.000 2.446 144 L HA 0.087 4.247 4.340 -0.301 0.000 0.219 144 L C -0.547 176.226 176.870 -0.163 0.000 1.116 144 L CA 0.847 55.582 54.840 -0.174 0.000 0.844 144 L CB 0.740 42.647 42.059 -0.254 0.000 0.970 144 L HN 0.160 8.222 8.230 0.045 0.194 0.457 145 F N 0.538 120.254 119.950 -0.391 0.000 2.484 145 F HA -0.004 3.886 4.527 -1.414 -0.212 0.360 145 F C -0.810 174.695 175.800 -0.493 0.000 1.101 145 F CA 0.693 58.157 58.000 -0.895 0.000 1.251 145 F CB 1.085 39.503 39.000 -0.969 0.000 1.132 145 F HN -0.710 7.597 8.300 0.080 0.041 0.570 146 D N 6.961 126.681 120.400 -1.134 0.000 2.780 146 D HA 0.486 4.821 4.640 -0.507 0.000 0.242 146 D C -1.318 174.473 176.300 -0.849 0.000 1.135 146 D CA -2.094 51.471 54.000 -0.725 0.000 0.859 146 D CB 2.588 43.121 40.800 -0.444 0.000 1.530 146 D HN 0.774 8.156 8.370 -1.471 0.106 0.493 147 P HA -0.002 4.145 4.420 -0.456 0.000 0.225 147 P C 0.172 177.304 177.300 -0.280 0.000 1.156 147 P CA 1.831 64.701 63.100 -0.383 0.000 0.787 147 P CB 0.019 31.594 31.700 -0.208 0.000 0.802 148 M N -3.947 115.503 119.600 -0.249 0.000 2.117 148 M HA -0.157 4.242 4.480 -0.135 0.000 0.262 148 M C 1.237 177.433 176.300 -0.173 0.000 1.065 148 M CA 2.645 57.842 55.300 -0.172 0.000 1.114 148 M CB -0.596 31.916 32.600 -0.147 0.000 1.361 148 M HN -0.199 7.899 8.290 -0.268 0.031 0.408 149 T N -3.167 111.248 114.554 -0.231 0.000 2.990 149 T HA 0.054 4.328 4.350 -0.127 0.000 0.250 149 T C 1.175 175.745 174.700 -0.217 0.000 1.041 149 T CA 0.097 62.086 62.100 -0.186 0.000 1.010 149 T CB 1.236 70.001 68.868 -0.172 0.000 1.003 149 T HN -0.586 7.471 8.240 -0.305 0.000 0.499 150 G N 2.830 111.407 108.800 -0.372 0.000 2.143 150 G HA2 -0.344 3.341 3.960 -0.458 0.000 0.249 150 G HA3 -0.344 3.527 3.960 -0.148 0.000 0.249 150 G C -0.691 174.011 174.900 -0.330 0.000 0.981 150 G CA 0.817 45.710 45.100 -0.345 0.000 0.665 150 G HN 0.026 7.948 8.290 -0.475 0.083 0.528 151 T N -0.641 113.626 114.554 -0.479 0.000 2.573 151 T HA 0.205 4.634 4.350 0.131 0.000 0.259 151 T C -2.021 172.347 174.700 -0.554 0.000 0.886 151 T CA -2.136 59.844 62.100 -0.201 0.000 1.110 151 T CB 1.927 70.807 68.868 0.020 0.000 1.421 151 T HN -0.881 6.982 8.240 -0.535 0.055 0.523 152 F N -0.056 119.801 119.950 -0.155 0.000 2.427 152 F HA 0.619 5.110 4.527 -0.254 -0.116 0.346 152 F C -0.661 174.957 175.800 -0.303 0.000 1.120 152 F CA -0.589 57.243 58.000 -0.281 0.000 1.033 152 F CB 1.813 40.508 39.000 -0.508 0.000 1.126 152 F HN 0.350 8.873 8.300 0.371 0.000 0.462 153 R N 3.004 123.364 120.500 -0.233 0.000 2.407 153 R HA 0.399 4.648 4.340 -0.153 0.000 0.303 153 R C -0.935 175.104 176.300 -0.435 0.000 0.981 153 R CA -1.363 54.590 56.100 -0.246 0.000 0.905 153 R CB 2.556 32.730 30.300 -0.210 0.000 1.099 153 R HN 1.078 9.076 8.270 -0.292 0.097 0.459 154 C N 2.644 121.720 119.300 -0.372 0.000 2.939 154 C HA -0.195 3.789 4.460 -0.793 0.000 0.377 154 C C 0.981 175.484 174.990 -0.813 0.000 1.266 154 C CA 1.813 60.519 59.018 -0.519 0.000 1.931 154 C CB 0.867 28.565 27.740 -0.071 0.000 2.591 154 C HN 0.580 8.585 8.230 -0.183 0.116 0.733 155 T N 2.836 116.744 114.554 -1.078 0.000 2.959 155 T HA 0.176 4.017 4.350 -0.850 0.000 0.254 155 T C -0.323 173.950 174.700 -0.712 0.000 1.003 155 T CA 1.978 63.513 62.100 -0.943 0.000 0.950 155 T CB 0.569 68.980 68.868 -0.761 0.000 1.090 155 T HN 0.490 7.895 8.240 -1.391 0.000 0.503 156 F N -0.369 119.604 119.950 0.037 0.000 2.557 156 F HA 0.338 4.923 4.527 0.098 0.000 0.278 156 F C 0.580 176.462 175.800 0.136 0.000 1.051 156 F CA 0.185 58.243 58.000 0.096 0.000 1.357 156 F CB -0.363 38.700 39.000 0.105 0.000 1.104 156 F HN -0.634 6.759 8.300 -1.511 0.000 0.654 157 C N -3.169 116.374 119.300 0.404 0.000 3.000 157 C HA 0.360 4.986 4.460 0.276 0.000 0.286 157 C C -0.097 175.046 174.990 0.255 0.000 1.343 157 C CA -1.413 57.787 59.018 0.303 0.000 1.742 157 C CB -0.165 27.757 27.740 0.303 0.000 2.200 157 C HN -0.211 8.319 8.230 0.500 0.000 0.621 158 H N -1.973 117.116 119.070 0.032 0.000 2.740 158 H HA -0.437 4.233 4.556 -0.103 -0.175 0.306 158 H C -1.159 174.165 175.328 -0.005 0.000 1.096 158 H CA 1.592 57.619 56.048 -0.035 0.000 1.155 158 H CB -2.260 27.483 29.762 -0.030 0.000 1.367 158 H HN 0.367 8.538 8.280 -0.058 0.074 0.387 159 T N -0.155 114.464 114.554 0.109 0.000 2.913 159 T HA 0.047 4.451 4.350 0.091 0.000 0.287 159 T C -0.747 173.992 174.700 0.064 0.000 1.008 159 T CA 0.967 63.127 62.100 0.101 0.000 1.067 159 T CB 1.323 70.273 68.868 0.137 0.000 0.996 159 T HN -0.925 7.348 8.240 0.130 0.045 0.513 160 E N 4.463 124.699 120.200 0.059 0.000 2.417 160 E HA -0.041 4.317 4.350 0.013 0.000 0.261 160 E C 0.468 177.129 176.600 0.102 0.000 1.000 160 E CA 1.408 57.839 56.400 0.051 0.000 0.919 160 E CB 0.411 30.141 29.700 0.050 0.000 0.955 160 E HN 0.293 8.690 8.360 0.061 0.000 0.455 161 V N 1.470 121.450 119.914 0.111 0.000 3.234 161 V HA 0.535 4.915 4.120 0.243 -0.114 0.317 161 V C -0.342 175.889 176.094 0.229 0.000 1.081 161 V CA -2.299 60.126 62.300 0.209 0.000 1.037 161 V CB 1.852 33.806 31.823 0.219 0.000 1.148 161 V HN -0.012 8.214 8.190 0.060 0.000 0.453 162 E N 0.194 120.560 120.200 0.277 0.000 2.331 162 E HA 0.320 4.836 4.350 0.277 0.000 0.275 162 E C -1.113 175.649 176.600 0.271 0.000 0.895 162 E CA -1.558 54.997 56.400 0.259 0.000 0.753 162 E CB 4.326 34.123 29.700 0.163 0.000 1.216 162 E HN 0.726 9.212 8.360 0.299 0.054 0.434 163 E N 3.261 123.610 120.200 0.248 0.000 2.652 163 E HA -0.334 3.747 4.350 -0.448 0.000 0.255 163 E C -1.033 175.515 176.600 -0.086 0.000 0.952 163 E CA 1.654 58.003 56.400 -0.085 0.000 0.947 163 E CB 0.127 29.772 29.700 -0.091 0.000 0.912 163 E HN 0.421 8.956 8.360 0.292 0.000 0.489 164 D N 5.766 126.071 120.400 -0.157 0.000 2.347 164 D HA 0.036 4.657 4.640 -0.032 0.000 0.235 164 D C 0.445 176.683 176.300 -0.103 0.000 1.149 164 D CA -0.493 53.457 54.000 -0.084 0.000 0.850 164 D CB 1.036 41.794 40.800 -0.071 0.000 1.061 164 D HN 0.675 8.743 8.370 -0.292 0.126 0.487 165 E N 4.299 124.460 120.200 -0.065 0.000 2.511 165 E HA -0.135 4.168 4.350 -0.079 0.000 0.196 165 E C -0.030 176.538 176.600 -0.053 0.000 1.066 165 E CA 0.679 57.042 56.400 -0.061 0.000 0.871 165 E CB -0.185 29.493 29.700 -0.037 0.000 0.863 165 E HN 0.351 8.686 8.360 -0.042 0.000 0.520 166 S N -1.668 114.002 115.700 -0.050 0.000 2.573 166 S HA 0.037 4.485 4.470 -0.037 0.000 0.244 166 S C -0.393 174.177 174.600 -0.051 0.000 0.984 166 S CA -0.124 58.051 58.200 -0.042 0.000 1.001 166 S CB 0.517 63.699 63.200 -0.031 0.000 0.788 166 S HN -0.234 8.183 8.310 -0.052 -0.138 0.456 167 A N 0.581 123.360 122.820 -0.068 0.000 3.266 167 A HA 0.206 4.492 4.320 -0.057 0.000 0.310 167 A C -1.783 175.754 177.584 -0.078 0.000 1.066 167 A CA 0.178 52.172 52.037 -0.071 0.000 0.839 167 A CB 0.666 19.614 19.000 -0.087 0.000 1.192 167 A HN -0.676 7.309 8.150 -0.078 0.118 0.496 168 M N 0.773 120.336 119.600 -0.062 0.000 2.241 168 M HA 0.096 4.534 4.480 -0.070 0.000 0.335 168 M C -0.353 175.916 176.300 -0.050 0.000 1.122 168 M CA -2.640 52.625 55.300 -0.058 0.000 1.164 168 M CB -0.647 31.926 32.600 -0.045 0.000 1.459 168 M HN -0.318 7.940 8.290 -0.052 0.000 0.461 169 P HA -0.025 4.373 4.420 -0.038 0.000 0.218 169 P C -1.001 176.282 177.300 -0.028 0.000 1.152 169 P CA 0.847 63.924 63.100 -0.038 0.000 0.826 169 P CB 0.250 31.927 31.700 -0.037 0.000 0.790 170 K N 1.040 121.424 120.400 -0.027 0.000 2.484 170 K HA -0.084 4.225 4.320 -0.019 0.000 0.280 170 K C -0.137 176.450 176.600 -0.020 0.000 1.013 170 K CA 0.798 57.072 56.287 -0.021 0.000 1.029 170 K CB 0.641 33.128 32.500 -0.021 0.000 0.902 170 K HN -0.180 8.051 8.250 -0.031 0.000 0.481 171 K N 2.807 123.197 120.400 -0.017 0.000 2.359 171 K HA 0.233 4.543 4.320 -0.018 0.000 0.261 171 K C -0.170 176.422 176.600 -0.013 0.000 1.050 171 K CA -0.822 55.455 56.287 -0.016 0.000 1.053 171 K CB 0.568 33.060 32.500 -0.014 0.000 1.492 171 K HN -0.330 7.911 8.250 -0.015 0.000 0.640 172 D N -1.016 119.377 120.400 -0.012 0.000 2.338 172 D HA 0.196 4.829 4.640 -0.011 0.000 0.224 172 D C -1.182 175.112 176.300 -0.009 0.000 0.967 172 D CA 1.101 55.095 54.000 -0.010 0.000 0.896 172 D CB 1.015 41.809 40.800 -0.010 0.000 1.028 172 D HN 0.437 8.800 8.370 -0.012 0.000 0.493 173 A N -1.547 121.268 122.820 -0.008 0.000 2.577 173 A HA 0.379 4.695 4.320 -0.007 0.000 0.297 173 A C -1.620 175.960 177.584 -0.007 0.000 1.060 173 A CA -0.507 51.526 52.037 -0.007 0.000 0.697 173 A CB 2.292 21.288 19.000 -0.006 0.000 1.281 173 A HN -0.321 7.824 8.150 -0.009 0.000 0.402 174 R N 0.000 120.497 120.500 -0.006 0.000 0.000 174 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 174 R CA 0.000 56.097 56.100 -0.005 0.000 0.000 174 R CB 0.000 30.297 30.300 -0.004 0.000 0.000 174 R HN 0.000 8.267 8.270 -0.005 0.000 0.000