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 2jp1_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGSEVSDKRT cVSLTTQRLP VSRIKTYTIT EGSLRAVIFI TKRGLKVcAD DATA SEQUENCE PQATWVRDVV 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 V HA 0.000 4.120 4.120 0.001 0.000 0.244 1 V C 0.000 176.093 176.094 -0.002 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 G N 2.179 110.977 108.800 -0.004 0.000 3.474 2 G HA2 0.010 3.966 3.960 -0.007 0.000 0.269 2 G HA3 0.010 3.966 3.960 -0.007 0.000 0.269 2 G C -0.074 174.824 174.900 -0.003 0.000 1.339 2 G CA 0.148 45.245 45.100 -0.005 0.000 1.258 2 G HN 0.542 8.830 8.290 -0.002 0.000 0.560 3 S N -2.229 113.470 115.700 -0.002 0.000 3.380 3 S HA -0.394 4.076 4.470 -0.001 0.000 0.300 3 S C -1.234 173.366 174.600 -0.001 0.000 1.255 3 S CA 1.807 60.006 58.200 -0.001 0.000 0.963 3 S CB -0.143 63.056 63.200 -0.002 0.000 1.106 3 S HN -0.283 7.901 8.310 -0.002 0.125 0.629 4 E N -1.553 118.647 120.200 -0.000 0.000 2.331 4 E HA 0.167 4.517 4.350 0.000 0.000 0.275 4 E C -2.452 174.149 176.600 0.002 0.000 0.895 4 E CA -1.231 55.169 56.400 0.000 0.000 0.753 4 E CB 2.730 32.430 29.700 -0.000 0.000 1.216 4 E HN -0.345 7.960 8.360 -0.000 0.055 0.434 5 V N -0.280 119.636 119.914 0.003 0.000 2.495 5 V HA 0.345 4.468 4.120 0.006 0.000 0.298 5 V C -1.563 174.533 176.094 0.003 0.000 1.031 5 V CA -1.633 60.669 62.300 0.004 0.000 0.871 5 V CB 1.134 32.960 31.823 0.004 0.000 0.988 5 V HN 0.028 8.219 8.190 0.002 0.000 0.432 6 S N 4.230 119.933 115.700 0.005 0.000 2.526 6 S HA 0.300 4.770 4.470 0.002 0.000 0.293 6 S C 0.355 174.957 174.600 0.004 0.000 1.092 6 S CA -2.070 56.132 58.200 0.004 0.000 0.980 6 S CB 2.282 65.484 63.200 0.004 0.000 1.048 6 S HN 0.459 8.773 8.310 0.007 0.000 0.483 7 D N 7.401 127.802 120.400 0.000 0.000 2.178 7 D HA -0.236 4.404 4.640 -0.000 0.000 0.201 7 D C 1.160 177.460 176.300 -0.001 0.000 0.980 7 D CA 2.944 56.944 54.000 -0.001 0.000 0.842 7 D CB 0.056 40.853 40.800 -0.006 0.000 0.948 7 D HN 0.594 8.964 8.370 -0.001 0.000 0.472 8 K N -2.426 117.974 120.400 0.000 0.000 1.969 8 K HA -0.309 4.009 4.320 -0.003 0.000 0.216 8 K C -0.751 175.854 176.600 0.009 0.000 1.048 8 K CA 2.619 58.907 56.287 0.002 0.000 0.948 8 K CB 0.767 33.269 32.500 0.002 0.000 0.726 8 K HN -0.646 7.574 8.250 0.000 0.029 0.442 9 R N -4.005 116.504 120.500 0.014 0.000 2.523 9 R HA 0.465 4.976 4.340 0.025 -0.156 0.278 9 R C -1.232 175.083 176.300 0.024 0.000 1.150 9 R CA -0.544 55.570 56.100 0.024 0.000 0.987 9 R CB 3.140 33.460 30.300 0.034 0.000 1.232 9 R HN -0.579 7.698 8.270 0.011 0.000 0.424 10 T N 4.751 119.321 114.554 0.027 0.000 2.855 10 T HA 0.280 4.643 4.350 0.022 0.000 0.281 10 T C -1.523 173.202 174.700 0.041 0.000 1.007 10 T CA -0.458 61.658 62.100 0.027 0.000 1.009 10 T CB 1.994 70.874 68.868 0.020 0.000 0.983 10 T HN 0.031 8.288 8.240 0.028 0.000 0.455 11 c N 4.285 122.909 118.600 0.040 0.000 2.634 11 c HA 0.870 5.625 4.570 0.075 -0.140 0.313 11 c C -1.692 172.421 174.090 0.039 0.000 1.198 11 c CA -1.032 55.331 56.329 0.056 0.000 1.605 11 c CB 2.680 45.225 42.510 0.059 0.000 2.196 11 c HN 0.707 8.953 8.230 0.027 0.000 0.486 12 V N 1.867 121.810 119.914 0.049 0.000 2.841 12 V HA 0.320 4.454 4.120 0.023 0.000 0.310 12 V C -2.183 173.936 176.094 0.042 0.000 1.090 12 V CA -1.132 61.189 62.300 0.035 0.000 0.930 12 V CB 4.401 36.241 31.823 0.029 0.000 1.014 12 V HN 1.012 9.243 8.190 0.069 0.000 0.425 13 S N 4.566 120.283 115.700 0.028 0.000 2.437 13 S HA 0.566 5.203 4.470 0.046 -0.139 0.305 13 S C -0.482 174.133 174.600 0.025 0.000 1.109 13 S CA -1.132 57.086 58.200 0.031 0.000 1.099 13 S CB 0.892 64.102 63.200 0.017 0.000 1.004 13 S HN -0.002 8.320 8.310 0.019 0.000 0.475 14 L N 1.142 122.383 121.223 0.029 0.000 2.334 14 L HA 0.618 4.969 4.340 0.017 0.000 0.276 14 L C -0.498 176.383 176.870 0.019 0.000 1.014 14 L CA -1.214 53.639 54.840 0.021 0.000 0.815 14 L CB 2.039 44.110 42.059 0.020 0.000 1.268 14 L HN 0.837 9.089 8.230 0.037 0.000 0.428 15 T N -0.392 114.171 114.554 0.014 0.000 2.869 15 T HA 0.265 4.623 4.350 0.014 0.000 0.295 15 T C -0.059 174.648 174.700 0.011 0.000 0.987 15 T CA -0.483 61.624 62.100 0.012 0.000 1.109 15 T CB 0.658 69.531 68.868 0.009 0.000 0.932 15 T HN 0.080 8.328 8.240 0.012 0.000 0.518 16 T N 1.946 116.507 114.554 0.012 0.000 2.885 16 T HA 0.197 4.551 4.350 0.008 0.000 0.322 16 T C -1.399 173.306 174.700 0.009 0.000 1.387 16 T CA -1.104 61.002 62.100 0.010 0.000 1.041 16 T CB 2.042 70.916 68.868 0.010 0.000 1.287 16 T HN -0.048 8.200 8.240 0.013 0.000 0.491 17 Q N 2.121 121.925 119.800 0.007 0.000 2.431 17 Q HA -0.067 4.278 4.340 0.008 0.000 0.234 17 Q C -0.935 175.070 176.000 0.008 0.000 1.203 17 Q CA 0.301 56.108 55.803 0.007 0.000 0.902 17 Q CB -0.731 28.010 28.738 0.005 0.000 1.455 17 Q HN 0.314 8.587 8.270 0.006 0.000 0.515 18 R N 4.123 124.629 120.500 0.010 0.000 2.740 18 R HA 0.269 4.615 4.340 0.010 0.000 0.282 18 R C -0.893 175.415 176.300 0.013 0.000 0.969 18 R CA -0.806 55.301 56.100 0.012 0.000 0.918 18 R CB 2.420 32.730 30.300 0.017 0.000 1.175 18 R HN -0.302 7.975 8.270 0.011 0.000 0.464 19 L N 0.341 121.572 121.223 0.013 0.000 2.418 19 L HA 0.441 4.789 4.340 0.012 0.000 0.265 19 L C -0.611 176.270 176.870 0.018 0.000 1.143 19 L CA -3.331 51.518 54.840 0.014 0.000 0.809 19 L CB -1.665 40.402 42.059 0.012 0.000 1.124 19 L HN 0.187 8.425 8.230 0.012 0.000 0.456 20 P HA -0.074 4.360 4.420 0.022 0.000 0.269 20 P C -1.456 175.859 177.300 0.025 0.000 1.209 20 P CA -0.173 62.939 63.100 0.021 0.000 0.776 20 P CB 0.715 32.425 31.700 0.017 0.000 0.876 21 V N 1.364 121.297 119.914 0.031 0.000 2.409 21 V HA 0.164 4.305 4.120 0.035 0.000 0.291 21 V C 0.105 176.220 176.094 0.034 0.000 1.020 21 V CA -1.708 60.614 62.300 0.038 0.000 0.848 21 V CB 2.463 34.317 31.823 0.053 0.000 0.990 21 V HN -0.067 8.141 8.190 0.031 0.000 0.430 22 S N 6.393 122.111 115.700 0.030 0.000 2.359 22 S HA -0.157 4.325 4.470 0.021 0.000 0.224 22 S C 0.156 174.772 174.600 0.026 0.000 1.035 22 S CA 2.348 60.563 58.200 0.025 0.000 1.018 22 S CB 0.301 63.514 63.200 0.022 0.000 0.876 22 S HN 0.282 8.610 8.310 0.031 0.000 0.448 23 R N -0.504 120.015 120.500 0.032 0.000 2.740 23 R HA 0.124 4.480 4.340 0.028 0.000 0.282 23 R C -1.586 174.742 176.300 0.047 0.000 0.969 23 R CA -1.287 54.832 56.100 0.032 0.000 0.918 23 R CB 1.967 32.280 30.300 0.022 0.000 1.175 23 R HN -0.510 7.782 8.270 0.036 0.000 0.464 24 I N 2.080 122.681 120.570 0.053 0.000 2.421 24 I HA -0.123 4.262 4.170 0.095 -0.158 0.291 24 I C 0.201 176.368 176.117 0.083 0.000 1.089 24 I CA -1.540 59.812 61.300 0.086 0.000 1.354 24 I CB -1.317 36.743 38.000 0.100 0.000 1.413 24 I HN 0.168 8.403 8.210 0.043 0.000 0.513 25 K N 8.956 129.412 120.400 0.093 0.000 2.143 25 K HA 0.274 4.557 4.320 -0.062 0.000 0.272 25 K C -0.987 175.601 176.600 -0.020 0.000 1.001 25 K CA -1.986 54.313 56.287 0.020 0.000 0.915 25 K CB 1.417 34.001 32.500 0.139 0.000 1.047 25 K HN -0.236 8.087 8.250 0.123 0.000 0.458 26 T N 3.266 117.662 114.554 -0.263 0.000 2.879 26 T HA 0.846 5.229 4.350 -0.402 -0.274 0.290 26 T C -0.817 173.558 174.700 -0.541 0.000 0.993 26 T CA -0.523 61.353 62.100 -0.373 0.000 0.975 26 T CB 2.145 70.824 68.868 -0.314 0.000 0.981 26 T HN 0.208 8.215 8.240 -0.388 0.000 0.439 27 Y N 7.116 127.269 120.300 -0.244 0.000 2.376 27 Y HA 0.195 4.674 4.550 -0.118 0.000 0.340 27 Y C -1.153 174.646 175.900 -0.169 0.000 0.965 27 Y CA -1.361 56.645 58.100 -0.157 0.000 1.078 27 Y CB 3.549 41.944 38.460 -0.107 0.000 1.193 27 Y HN 0.852 8.927 8.280 -0.166 0.105 0.452 28 T N 1.216 115.776 114.554 0.010 0.000 2.807 28 T HA 0.764 5.282 4.350 -0.043 -0.193 0.279 28 T C -0.897 173.815 174.700 0.020 0.000 0.993 28 T CA -1.442 60.647 62.100 -0.018 0.000 0.970 28 T CB 1.493 70.334 68.868 -0.045 0.000 0.950 28 T HN 0.219 8.473 8.240 0.023 0.000 0.441 29 I N 6.796 127.372 120.570 0.011 0.000 2.498 29 I HA 0.203 4.385 4.170 0.019 0.000 0.290 29 I C -1.575 174.548 176.117 0.010 0.000 1.032 29 I CA -0.804 60.505 61.300 0.014 0.000 1.073 29 I CB 3.834 41.840 38.000 0.010 0.000 1.251 29 I HN 0.937 9.146 8.210 -0.002 0.000 0.426 30 T N 6.425 120.987 114.554 0.013 0.000 2.797 30 T HA 0.631 5.223 4.350 0.015 -0.233 0.279 30 T C -0.736 173.972 174.700 0.014 0.000 0.991 30 T CA -1.634 60.476 62.100 0.016 0.000 0.979 30 T CB 1.157 70.038 68.868 0.022 0.000 0.943 30 T HN 0.310 8.559 8.240 0.015 0.000 0.444 31 E N 9.221 129.428 120.200 0.013 0.000 2.409 31 E HA 0.233 4.590 4.350 0.011 0.000 0.259 31 E C -0.282 176.324 176.600 0.011 0.000 0.932 31 E CA -0.833 55.573 56.400 0.010 0.000 0.809 31 E CB 1.523 31.227 29.700 0.006 0.000 1.341 31 E HN 0.189 8.556 8.360 0.013 0.000 0.405 32 G N 8.239 117.047 108.800 0.014 0.000 5.452 32 G HA2 -0.354 3.616 3.960 0.017 0.000 0.310 32 G HA3 -0.354 3.612 3.960 0.009 0.000 0.310 32 G C -0.186 174.724 174.900 0.017 0.000 1.392 32 G CA 1.525 46.634 45.100 0.014 0.000 0.942 32 G HN 0.520 8.820 8.290 0.016 0.000 0.776 33 S N 2.103 117.809 115.700 0.010 0.000 2.968 33 S HA 0.187 4.668 4.470 0.019 0.000 0.243 33 S C -2.224 172.377 174.600 0.002 0.000 0.799 33 S CA 0.052 58.255 58.200 0.006 0.000 1.101 33 S CB 1.456 64.648 63.200 -0.013 0.000 1.313 33 S HN -0.067 8.204 8.310 0.006 0.043 0.521 34 L N 2.554 123.781 121.223 0.007 0.000 2.356 34 L HA 0.357 4.699 4.340 0.003 0.000 0.277 34 L C -2.343 174.533 176.870 0.011 0.000 0.996 34 L CA -0.537 54.307 54.840 0.006 0.000 0.822 34 L CB 2.828 44.889 42.059 0.004 0.000 1.256 34 L HN -0.464 7.666 8.230 0.010 0.106 0.413 35 R N 6.493 127.000 120.500 0.012 0.000 2.207 35 R HA 0.552 5.079 4.340 0.011 -0.180 0.334 35 R C -1.125 175.181 176.300 0.010 0.000 1.013 35 R CA -2.900 53.208 56.100 0.012 0.000 0.858 35 R CB 0.348 30.658 30.300 0.017 0.000 1.094 35 R HN 0.401 8.583 8.270 0.012 0.095 0.457 36 A N 6.466 129.288 122.820 0.004 0.000 2.260 36 A HA 0.709 5.161 4.320 0.010 -0.125 0.314 36 A C -2.156 175.415 177.584 -0.022 0.000 1.257 36 A CA -1.644 50.393 52.037 0.001 0.000 0.871 36 A CB 2.436 21.437 19.000 0.002 0.000 1.166 36 A HN 1.062 9.214 8.150 0.003 0.000 0.522 37 V N 4.991 124.882 119.914 -0.038 0.000 2.604 37 V HA 1.008 5.305 4.120 -0.153 -0.269 0.305 37 V C -1.115 174.882 176.094 -0.161 0.000 1.043 37 V CA -2.295 59.914 62.300 -0.151 0.000 0.888 37 V CB 3.398 35.083 31.823 -0.229 0.000 0.995 37 V HN 1.072 9.154 8.190 -0.002 0.106 0.429 38 I N 5.498 125.940 120.570 -0.213 0.000 2.389 38 I HA 0.435 4.741 4.170 -0.001 -0.137 0.288 38 I C -1.193 174.807 176.117 -0.196 0.000 0.999 38 I CA -1.130 60.115 61.300 -0.092 0.000 1.129 38 I CB 2.579 40.589 38.000 0.016 0.000 1.288 38 I HN 0.688 8.771 8.210 -0.212 0.000 0.444 39 F N 7.429 127.429 119.950 0.082 0.000 2.388 39 F HA 0.689 5.511 4.527 0.078 -0.249 0.358 39 F C -0.473 175.370 175.800 0.072 0.000 1.122 39 F CA -2.063 55.979 58.000 0.070 0.000 1.056 39 F CB 1.882 40.905 39.000 0.038 0.000 1.155 39 F HN 1.078 9.428 8.300 0.263 0.108 0.461 40 I N 5.151 125.863 120.570 0.236 0.000 2.322 40 I HA 0.151 4.405 4.170 0.141 0.000 0.292 40 I C -0.195 176.007 176.117 0.140 0.000 1.060 40 I CA -1.850 59.550 61.300 0.166 0.000 1.309 40 I CB -1.589 36.508 38.000 0.162 0.000 1.415 40 I HN 0.715 8.950 8.210 0.228 0.112 0.492 41 T N 4.157 118.776 114.554 0.108 0.000 2.930 41 T HA 0.474 4.870 4.350 0.076 0.000 0.290 41 T C 0.865 175.597 174.700 0.053 0.000 1.052 41 T CA -2.517 59.629 62.100 0.076 0.000 1.017 41 T CB 3.454 72.359 68.868 0.061 0.000 1.137 41 T HN -0.112 8.189 8.240 0.101 0.000 0.511 42 K N 1.963 122.386 120.400 0.039 0.000 2.211 42 K HA -0.347 3.991 4.320 0.030 0.000 0.204 42 K C 0.272 176.886 176.600 0.025 0.000 1.047 42 K CA 2.444 58.749 56.287 0.029 0.000 0.935 42 K CB -0.750 31.763 32.500 0.022 0.000 0.728 42 K HN 0.578 8.850 8.250 0.037 0.000 0.452 43 R N -5.003 115.511 120.500 0.025 0.000 2.246 43 R HA -0.044 4.306 4.340 0.016 0.000 0.199 43 R C -0.450 175.864 176.300 0.023 0.000 0.984 43 R CA 0.486 56.598 56.100 0.020 0.000 1.015 43 R CB 0.523 30.832 30.300 0.015 0.000 0.930 43 R HN -0.388 7.847 8.270 0.028 0.052 0.475 44 G N -2.414 106.405 108.800 0.031 0.000 2.480 44 G HA2 -0.042 3.934 3.960 0.027 0.000 0.109 44 G HA3 -0.042 4.096 3.960 0.027 -0.162 0.109 44 G C -3.453 171.474 174.900 0.045 0.000 1.172 44 G CA -0.116 45.004 45.100 0.032 0.000 1.091 44 G HN -0.580 7.585 8.290 0.037 0.147 0.464 45 L N 1.394 122.644 121.223 0.045 0.000 2.313 45 L HA 0.497 4.881 4.340 0.072 0.000 0.283 45 L C -2.159 174.756 176.870 0.075 0.000 1.013 45 L CA -1.014 53.861 54.840 0.059 0.000 0.816 45 L CB 3.302 45.384 42.059 0.038 0.000 1.236 45 L HN -0.442 7.810 8.230 0.036 0.000 0.419 46 K N 7.714 128.186 120.400 0.120 0.000 2.358 46 K HA 0.604 5.146 4.320 0.100 -0.161 0.260 46 K C -2.470 174.253 176.600 0.206 0.000 0.956 46 K CA -2.244 54.131 56.287 0.147 0.000 0.834 46 K CB 2.355 34.950 32.500 0.159 0.000 1.102 46 K HN 0.264 8.601 8.250 0.145 0.000 0.431 47 V N 7.387 127.395 119.914 0.156 0.000 2.581 47 V HA 0.654 4.999 4.120 0.145 -0.138 0.303 47 V C -2.437 173.756 176.094 0.165 0.000 1.041 47 V CA -2.085 60.299 62.300 0.140 0.000 0.907 47 V CB 3.772 35.640 31.823 0.074 0.000 0.994 47 V HN 1.019 9.172 8.190 0.116 0.106 0.442 48 c N 7.942 126.645 118.600 0.172 0.000 2.547 48 c HA 0.597 5.391 4.570 0.137 -0.142 0.313 48 c C -2.232 171.914 174.090 0.093 0.000 1.191 48 c CA -1.699 54.731 56.329 0.168 0.000 1.474 48 c CB 3.075 45.777 42.510 0.319 0.000 2.081 48 c HN 1.163 9.364 8.230 0.129 0.106 0.476 49 A N 2.730 125.593 122.820 0.072 0.000 2.318 49 A HA 0.731 5.223 4.320 0.038 -0.149 0.317 49 A C -2.838 174.772 177.584 0.043 0.000 1.159 49 A CA -1.905 50.159 52.037 0.046 0.000 0.799 49 A CB 3.045 22.065 19.000 0.032 0.000 1.194 49 A HN 0.932 9.127 8.150 0.074 0.000 0.479 50 D N 2.647 123.069 120.400 0.036 0.000 2.434 50 D HA 0.698 5.356 4.640 0.029 0.000 0.275 50 D C -1.995 174.315 176.300 0.016 0.000 1.172 50 D CA -3.526 50.492 54.000 0.030 0.000 0.916 50 D CB 2.884 43.707 40.800 0.039 0.000 1.041 50 D HN 0.677 8.960 8.370 0.031 0.106 0.501 51 P HA 0.270 4.691 4.420 0.000 0.000 0.290 51 P C -0.053 177.239 177.300 -0.014 0.000 1.276 51 P CA -0.230 62.869 63.100 -0.001 0.000 0.808 51 P CB 1.435 33.134 31.700 -0.002 0.000 0.966 52 Q N 1.977 121.763 119.800 -0.022 0.000 2.070 52 Q HA -0.675 3.717 4.340 -0.051 -0.082 0.177 52 Q C 0.526 176.489 176.000 -0.062 0.000 2.921 52 Q CA 2.650 58.423 55.803 -0.048 0.000 0.206 52 Q CB -1.427 27.276 28.738 -0.058 0.000 0.258 52 Q HN 0.943 9.108 8.270 -0.014 0.097 0.373 53 A N -0.860 121.927 122.820 -0.054 0.000 4.832 53 A HA -0.424 3.869 4.320 -0.045 0.000 0.351 53 A C -0.053 177.466 177.584 -0.109 0.000 1.699 53 A CA 2.535 54.540 52.037 -0.053 0.000 0.731 53 A CB -1.684 17.307 19.000 -0.015 0.000 1.480 53 A HN 0.179 8.260 8.150 -0.044 0.043 0.447 54 T N -3.616 110.859 114.554 -0.131 0.000 3.464 54 T HA 0.089 4.201 4.350 -0.396 0.000 0.222 54 T C -0.185 174.208 174.700 -0.511 0.000 0.982 54 T CA -0.216 61.698 62.100 -0.309 0.000 1.132 54 T CB 1.089 69.878 68.868 -0.131 0.000 1.226 54 T HN 0.136 8.337 8.240 -0.065 0.000 0.346 55 W N 2.436 123.739 121.300 0.004 0.000 2.485 55 W HA 0.221 4.883 4.660 0.003 0.000 0.297 55 W C -1.432 175.089 176.519 0.003 0.000 0.999 55 W CA -0.805 56.542 57.345 0.003 0.000 1.512 55 W CB 0.848 30.310 29.460 0.003 0.000 1.322 55 W HN -0.267 7.992 8.180 0.132 0.000 0.419 56 V N 5.014 125.026 119.914 0.164 0.000 2.348 56 V HA 0.151 4.337 4.120 0.111 0.000 0.270 56 V C -0.319 175.850 176.094 0.125 0.000 1.037 56 V CA -0.951 61.416 62.300 0.112 0.000 0.872 56 V CB 0.158 32.012 31.823 0.051 0.000 1.002 56 V HN 0.253 8.498 8.190 0.092 0.000 0.464 57 R N 6.316 126.883 120.500 0.112 0.000 2.543 57 R HA 0.114 4.523 4.340 0.115 0.000 0.268 57 R C 0.689 177.024 176.300 0.059 0.000 1.067 57 R CA -0.515 55.640 56.100 0.092 0.000 1.142 57 R CB 1.499 31.840 30.300 0.069 0.000 1.110 57 R HN 0.209 8.541 8.270 0.102 0.000 0.549 58 D N 0.863 121.292 120.400 0.049 0.000 2.224 58 D HA -0.161 4.499 4.640 0.033 0.000 0.205 58 D C -0.499 175.817 176.300 0.026 0.000 0.965 58 D CA 1.959 55.979 54.000 0.034 0.000 0.852 58 D CB 0.268 41.086 40.800 0.030 0.000 0.947 58 D HN 0.300 8.702 8.370 0.054 0.000 0.494 59 V N -0.188 119.741 119.914 0.025 0.000 5.979 59 V HA -0.306 3.823 4.120 0.015 0.000 0.296 59 V C -1.392 174.709 176.094 0.013 0.000 0.582 59 V CA 0.572 62.882 62.300 0.017 0.000 0.932 59 V CB -1.476 30.358 31.823 0.017 0.000 1.005 59 V HN -0.068 8.109 8.190 0.029 0.031 0.511 60 V N 0.000 119.920 119.914 0.010 0.000 0.000 60 V HA 0.000 4.124 4.120 0.007 0.000 0.000 60 V CA 0.000 62.304 62.300 0.007 0.000 0.000 60 V CB 0.000 31.828 31.823 0.008 0.000 0.000 60 V HN 0.000 8.196 8.190 0.010 0.000 0.000