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_A 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 4.119 4.120 -0.002 0.000 0.244 1 V C 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 G N 0.923 109.722 108.800 -0.002 0.000 2.207 2 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.216 2 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.216 2 G C 0.169 175.068 174.900 -0.002 0.000 1.053 2 G CA -0.241 44.858 45.100 -0.002 0.000 0.764 2 G HN 0.049 8.338 8.290 -0.001 0.000 0.495 3 S N -1.310 114.389 115.700 -0.001 0.000 3.723 3 S HA -0.200 4.270 4.470 0.000 0.000 0.621 3 S C -1.025 173.575 174.600 -0.001 0.000 0.618 3 S CA 0.596 58.795 58.200 -0.001 0.000 1.427 3 S CB 0.094 63.293 63.200 -0.001 0.000 0.882 3 S HN 0.068 8.378 8.310 -0.000 0.000 0.913 4 E N 5.066 125.266 120.200 -0.000 0.000 2.244 4 E HA 0.234 4.583 4.350 -0.002 0.000 0.260 4 E C -1.211 175.389 176.600 -0.000 0.000 0.884 4 E CA -0.719 55.681 56.400 -0.001 0.000 0.777 4 E CB 1.250 30.949 29.700 -0.002 0.000 1.197 4 E HN -0.110 8.250 8.360 0.001 0.000 0.416 5 V N 2.349 122.262 119.914 -0.001 0.000 2.266 5 V HA 0.342 4.462 4.120 0.000 0.000 0.271 5 V C -1.206 174.887 176.094 -0.002 0.000 1.032 5 V CA -1.225 61.074 62.300 -0.001 0.000 0.806 5 V CB -1.039 30.784 31.823 -0.001 0.000 1.052 5 V HN 0.194 8.383 8.190 -0.002 0.000 0.449 6 S N 4.605 120.304 115.700 -0.002 0.000 2.646 6 S HA 0.167 4.634 4.470 -0.004 0.000 0.276 6 S C 0.238 174.835 174.600 -0.005 0.000 1.222 6 S CA -0.384 57.814 58.200 -0.004 0.000 1.014 6 S CB 2.249 65.448 63.200 -0.003 0.000 0.991 6 S HN -0.281 8.029 8.310 -0.000 0.000 0.533 7 D N 2.811 123.206 120.400 -0.007 0.000 2.379 7 D HA 0.085 4.720 4.640 -0.009 0.000 0.208 7 D C 0.499 176.791 176.300 -0.014 0.000 1.065 7 D CA 0.879 54.873 54.000 -0.010 0.000 0.848 7 D CB 0.461 41.255 40.800 -0.011 0.000 0.949 7 D HN 0.365 8.730 8.370 -0.008 0.000 0.509 8 K N -0.598 119.795 120.400 -0.013 0.000 2.118 8 K HA 0.016 4.322 4.320 -0.022 0.000 0.214 8 K C 0.274 176.867 176.600 -0.013 0.000 1.023 8 K CA 1.442 57.719 56.287 -0.016 0.000 0.948 8 K CB 1.125 33.616 32.500 -0.014 0.000 0.851 8 K HN -0.418 7.773 8.250 -0.010 0.054 0.455 9 R N -1.612 118.884 120.500 -0.005 0.000 2.510 9 R HA 0.260 4.682 4.340 0.002 -0.081 0.294 9 R C -1.603 174.702 176.300 0.008 0.000 1.056 9 R CA -0.389 55.713 56.100 0.003 0.000 0.918 9 R CB 2.266 32.571 30.300 0.008 0.000 1.187 9 R HN -0.474 7.793 8.270 -0.005 0.000 0.437 10 T N 4.794 119.355 114.554 0.012 0.000 2.859 10 T HA 0.338 4.694 4.350 0.011 0.000 0.281 10 T C -0.831 173.885 174.700 0.027 0.000 1.005 10 T CA -0.905 61.203 62.100 0.014 0.000 1.025 10 T CB 1.817 70.691 68.868 0.010 0.000 0.977 10 T HN -0.089 8.157 8.240 0.011 0.000 0.458 11 c N 3.493 122.110 118.600 0.028 0.000 2.561 11 c HA 0.916 5.678 4.570 0.060 -0.156 0.319 11 c C -0.796 173.313 174.090 0.032 0.000 1.198 11 c CA -1.163 55.193 56.329 0.044 0.000 1.665 11 c CB 2.254 44.791 42.510 0.046 0.000 2.258 11 c HN 0.499 8.740 8.230 0.018 0.000 0.493 12 V N 3.053 122.992 119.914 0.042 0.000 2.808 12 V HA 0.334 4.466 4.120 0.019 0.000 0.308 12 V C -2.223 173.894 176.094 0.037 0.000 1.099 12 V CA -1.042 61.276 62.300 0.030 0.000 0.920 12 V CB 4.988 36.826 31.823 0.024 0.000 1.014 12 V HN 1.119 9.241 8.190 0.061 0.105 0.425 13 S N 4.936 120.650 115.700 0.025 0.000 2.454 13 S HA 0.849 5.558 4.470 0.040 -0.214 0.306 13 S C -0.293 174.319 174.600 0.020 0.000 1.100 13 S CA -1.177 57.038 58.200 0.026 0.000 1.087 13 S CB 1.549 64.758 63.200 0.014 0.000 1.019 13 S HN 0.084 8.404 8.310 0.016 0.000 0.480 14 L N 0.615 121.852 121.223 0.023 0.000 2.346 14 L HA 0.572 4.919 4.340 0.013 0.000 0.276 14 L C -1.032 175.848 176.870 0.016 0.000 1.006 14 L CA -0.887 53.963 54.840 0.016 0.000 0.817 14 L CB 2.411 44.479 42.059 0.015 0.000 1.272 14 L HN 0.792 8.934 8.230 0.031 0.106 0.421 15 T N 5.488 120.049 114.554 0.011 0.000 2.758 15 T HA 0.730 5.284 4.350 0.013 -0.196 0.285 15 T C -0.321 174.384 174.700 0.008 0.000 0.981 15 T CA -0.360 61.746 62.100 0.010 0.000 0.965 15 T CB 0.989 69.861 68.868 0.008 0.000 0.927 15 T HN 0.206 8.451 8.240 0.009 0.000 0.448 16 T N 4.452 119.011 114.554 0.009 0.000 2.645 16 T HA 0.403 4.756 4.350 0.005 0.000 0.273 16 T C -1.425 173.279 174.700 0.006 0.000 0.960 16 T CA -2.233 59.871 62.100 0.006 0.000 1.051 16 T CB 1.662 70.533 68.868 0.005 0.000 1.366 16 T HN -0.044 8.202 8.240 0.011 0.000 0.536 17 Q N -0.089 119.713 119.800 0.004 0.000 2.301 17 Q HA -0.091 4.252 4.340 0.004 0.000 0.262 17 Q C -0.496 175.507 176.000 0.005 0.000 1.168 17 Q CA 0.491 56.296 55.803 0.004 0.000 0.908 17 Q CB -0.278 28.461 28.738 0.002 0.000 1.348 17 Q HN 0.103 8.374 8.270 0.003 0.000 0.441 18 R N 3.030 123.534 120.500 0.007 0.000 2.750 18 R HA 0.301 4.646 4.340 0.008 0.000 0.281 18 R C -1.080 175.226 176.300 0.009 0.000 0.972 18 R CA -1.633 54.472 56.100 0.009 0.000 0.912 18 R CB 2.254 32.562 30.300 0.013 0.000 1.187 18 R HN 0.155 8.429 8.270 0.007 0.000 0.464 19 L N 0.172 121.402 121.223 0.011 0.000 2.334 19 L HA 0.602 4.948 4.340 0.010 0.000 0.275 19 L C -1.494 175.385 176.870 0.015 0.000 1.036 19 L CA -3.687 51.160 54.840 0.011 0.000 0.807 19 L CB -0.766 41.299 42.059 0.010 0.000 1.231 19 L HN 0.035 8.272 8.230 0.011 0.000 0.438 20 P HA 0.068 4.499 4.420 0.019 0.000 0.275 20 P C -1.284 176.028 177.300 0.021 0.000 1.227 20 P CA -0.153 62.957 63.100 0.017 0.000 0.781 20 P CB 0.490 32.198 31.700 0.014 0.000 0.906 21 V N 1.512 121.442 119.914 0.026 0.000 2.789 21 V HA 0.161 4.298 4.120 0.028 0.000 0.311 21 V C 0.627 176.739 176.094 0.029 0.000 1.073 21 V CA -2.345 59.974 62.300 0.031 0.000 0.921 21 V CB 2.942 34.791 31.823 0.043 0.000 1.009 21 V HN -0.286 7.920 8.190 0.026 0.000 0.426 22 S N 7.842 123.558 115.700 0.027 0.000 2.351 22 S HA -0.142 4.339 4.470 0.019 0.000 0.220 22 S C 0.361 174.976 174.600 0.026 0.000 1.035 22 S CA 2.077 60.290 58.200 0.022 0.000 1.031 22 S CB 0.229 63.440 63.200 0.019 0.000 0.928 22 S HN 0.304 8.630 8.310 0.027 0.000 0.433 23 R N -0.603 119.916 120.500 0.032 0.000 2.902 23 R HA 0.206 4.565 4.340 0.032 0.000 0.258 23 R C -1.016 175.316 176.300 0.054 0.000 1.071 23 R CA -1.190 54.932 56.100 0.036 0.000 1.024 23 R CB 1.966 32.283 30.300 0.029 0.000 1.184 23 R HN -0.518 7.772 8.270 0.033 0.000 0.492 24 I N 2.006 122.616 120.570 0.067 0.000 2.371 24 I HA 0.219 4.637 4.170 0.110 -0.182 0.290 24 I C 0.191 176.378 176.117 0.116 0.000 1.028 24 I CA -2.293 59.073 61.300 0.109 0.000 1.345 24 I CB -0.399 37.680 38.000 0.130 0.000 1.407 24 I HN 0.196 8.440 8.210 0.057 0.000 0.501 25 K N 8.405 128.882 120.400 0.130 0.000 2.144 25 K HA 0.233 4.549 4.320 -0.006 0.000 0.270 25 K C -0.802 175.815 176.600 0.028 0.000 1.005 25 K CA -2.193 54.137 56.287 0.072 0.000 0.932 25 K CB 1.189 33.813 32.500 0.207 0.000 1.021 25 K HN -0.130 8.211 8.250 0.151 0.000 0.462 26 T N 3.370 117.801 114.554 -0.206 0.000 2.812 26 T HA 0.708 4.992 4.350 -0.464 -0.213 0.282 26 T C -0.837 173.546 174.700 -0.527 0.000 0.990 26 T CA -0.472 61.407 62.100 -0.369 0.000 0.960 26 T CB 1.491 70.171 68.868 -0.315 0.000 0.948 26 T HN 0.203 8.266 8.240 -0.295 0.000 0.438 27 Y N 5.420 125.563 120.300 -0.261 0.000 2.350 27 Y HA 0.210 4.684 4.550 -0.127 0.000 0.338 27 Y C -1.220 174.574 175.900 -0.178 0.000 0.961 27 Y CA -1.328 56.673 58.100 -0.166 0.000 1.100 27 Y CB 3.605 41.998 38.460 -0.112 0.000 1.179 27 Y HN 0.981 9.027 8.280 -0.210 0.109 0.454 28 T N 1.028 115.578 114.554 -0.008 0.000 2.797 28 T HA 0.717 5.189 4.350 -0.059 -0.158 0.279 28 T C -0.914 173.791 174.700 0.010 0.000 0.991 28 T CA -1.473 60.607 62.100 -0.033 0.000 0.979 28 T CB 1.669 70.500 68.868 -0.062 0.000 0.943 28 T HN 0.233 8.472 8.240 -0.003 0.000 0.444 29 I N 6.965 127.536 120.570 0.001 0.000 2.466 29 I HA 0.227 4.405 4.170 0.013 0.000 0.289 29 I C -1.429 174.688 176.117 0.000 0.000 1.026 29 I CA -0.833 60.471 61.300 0.006 0.000 1.078 29 I CB 3.443 41.446 38.000 0.005 0.000 1.249 29 I HN 0.912 9.114 8.210 -0.013 0.000 0.429 30 T N 7.240 121.796 114.554 0.004 0.000 2.795 30 T HA 0.464 4.993 4.350 0.002 -0.178 0.282 30 T C -0.707 173.997 174.700 0.007 0.000 0.980 30 T CA -1.219 60.885 62.100 0.005 0.000 1.012 30 T CB 1.066 69.940 68.868 0.010 0.000 0.936 30 T HN 0.360 8.604 8.240 0.007 0.000 0.457 31 E N 9.284 129.488 120.200 0.006 0.000 2.502 31 E HA 0.247 4.602 4.350 0.009 0.000 0.261 31 E C -0.186 176.419 176.600 0.008 0.000 0.974 31 E CA -1.168 55.236 56.400 0.006 0.000 0.795 31 E CB 1.295 30.997 29.700 0.003 0.000 1.385 31 E HN 0.677 8.937 8.360 0.004 0.102 0.400 32 G N 7.520 116.330 108.800 0.016 0.000 4.430 32 G HA2 -0.429 3.737 3.960 0.030 0.000 0.332 32 G HA3 -0.429 3.542 3.960 0.018 0.000 0.332 32 G C 0.143 175.059 174.900 0.027 0.000 1.338 32 G CA 2.116 47.230 45.100 0.023 0.000 1.024 32 G HN 0.494 8.794 8.290 0.017 0.000 0.750 33 S N 1.399 117.104 115.700 0.009 0.000 2.960 33 S HA 0.081 4.556 4.470 0.009 0.000 0.256 33 S C -1.582 173.002 174.600 -0.027 0.000 1.017 33 S CA -0.506 57.690 58.200 -0.008 0.000 1.144 33 S CB 1.869 65.050 63.200 -0.031 0.000 1.109 33 S HN -0.228 8.066 8.310 0.003 0.017 0.638 34 L N 3.552 124.766 121.223 -0.014 0.000 2.307 34 L HA 0.322 4.647 4.340 -0.026 0.000 0.284 34 L C -2.256 174.608 176.870 -0.010 0.000 1.023 34 L CA -0.589 54.241 54.840 -0.016 0.000 0.810 34 L CB 2.754 44.806 42.059 -0.012 0.000 1.231 34 L HN 0.143 8.240 8.230 -0.005 0.129 0.423 35 R N 6.121 126.614 120.500 -0.012 0.000 2.265 35 R HA 0.587 5.093 4.340 -0.007 -0.171 0.328 35 R C -1.371 174.924 176.300 -0.007 0.000 0.969 35 R CA -3.061 53.034 56.100 -0.009 0.000 0.832 35 R CB 0.853 31.148 30.300 -0.009 0.000 1.139 35 R HN 0.850 9.002 8.270 -0.016 0.109 0.457 36 A N 6.356 129.170 122.820 -0.009 0.000 2.271 36 A HA 0.746 5.211 4.320 0.000 -0.145 0.317 36 A C -2.110 175.456 177.584 -0.029 0.000 1.245 36 A CA -1.755 50.277 52.037 -0.008 0.000 0.857 36 A CB 2.281 21.278 19.000 -0.005 0.000 1.175 36 A HN 1.073 9.218 8.150 -0.009 0.000 0.512 37 V N 5.894 125.782 119.914 -0.044 0.000 2.417 37 V HA 0.868 5.131 4.120 -0.153 -0.235 0.291 37 V C -1.032 174.959 176.094 -0.171 0.000 1.024 37 V CA -1.921 60.286 62.300 -0.154 0.000 0.861 37 V CB 2.580 34.266 31.823 -0.228 0.000 0.985 37 V HN 0.964 9.150 8.190 -0.007 0.000 0.436 38 I N 6.934 127.386 120.570 -0.197 0.000 2.339 38 I HA 0.328 4.626 4.170 0.004 -0.126 0.290 38 I C -1.135 174.866 176.117 -0.193 0.000 0.994 38 I CA -0.874 60.374 61.300 -0.085 0.000 1.191 38 I CB 1.792 39.800 38.000 0.012 0.000 1.343 38 I HN 0.979 8.972 8.210 -0.175 0.113 0.458 39 F N 7.641 127.638 119.950 0.079 0.000 2.388 39 F HA 0.784 5.646 4.527 0.086 -0.283 0.358 39 F C -0.415 175.428 175.800 0.072 0.000 1.122 39 F CA -2.137 55.906 58.000 0.071 0.000 1.056 39 F CB 1.956 40.978 39.000 0.038 0.000 1.155 39 F HN 1.155 9.506 8.300 0.271 0.112 0.461 40 I N 4.912 125.627 120.570 0.241 0.000 2.337 40 I HA 0.192 4.441 4.170 0.133 0.000 0.291 40 I C 0.052 176.254 176.117 0.141 0.000 1.046 40 I CA -1.862 59.537 61.300 0.164 0.000 1.324 40 I CB -1.431 36.663 38.000 0.156 0.000 1.409 40 I HN 0.685 8.927 8.210 0.245 0.115 0.494 41 T N 4.870 119.487 114.554 0.104 0.000 2.940 41 T HA 0.445 4.840 4.350 0.076 0.000 0.288 41 T C 0.751 175.481 174.700 0.050 0.000 1.045 41 T CA -2.410 59.734 62.100 0.074 0.000 1.018 41 T CB 3.254 72.157 68.868 0.058 0.000 1.151 41 T HN 0.394 8.690 8.240 0.094 0.000 0.529 42 K N 1.086 121.509 120.400 0.037 0.000 2.365 42 K HA -0.107 4.386 4.320 0.029 -0.156 0.199 42 K C 0.313 176.926 176.600 0.022 0.000 1.045 42 K CA 1.917 58.221 56.287 0.027 0.000 0.962 42 K CB -0.687 31.826 32.500 0.021 0.000 0.759 42 K HN 0.617 8.888 8.250 0.036 0.000 0.469 43 R N -3.277 117.236 120.500 0.022 0.000 2.223 43 R HA 0.061 4.410 4.340 0.014 0.000 0.198 43 R C -0.274 176.038 176.300 0.020 0.000 0.984 43 R CA 0.567 56.677 56.100 0.017 0.000 1.018 43 R CB 1.124 31.431 30.300 0.012 0.000 0.945 43 R HN -0.331 7.900 8.270 0.026 0.055 0.479 44 G N -2.160 106.657 108.800 0.028 0.000 2.564 44 G HA2 0.028 4.003 3.960 0.024 0.000 0.139 44 G HA3 0.028 4.240 3.960 0.024 -0.237 0.139 44 G C -3.087 171.839 174.900 0.043 0.000 1.147 44 G CA 0.108 45.225 45.100 0.029 0.000 1.031 44 G HN -0.537 7.665 8.290 0.034 0.108 0.482 45 L N 1.776 123.024 121.223 0.042 0.000 2.305 45 L HA 0.484 4.866 4.340 0.070 0.000 0.284 45 L C -2.093 174.820 176.870 0.073 0.000 1.013 45 L CA -0.989 53.885 54.840 0.056 0.000 0.819 45 L CB 3.132 45.212 42.059 0.035 0.000 1.227 45 L HN 0.048 8.297 8.230 0.033 0.000 0.417 46 K N 8.173 128.645 120.400 0.119 0.000 2.358 46 K HA 0.759 5.349 4.320 0.095 -0.213 0.260 46 K C -2.419 174.309 176.600 0.212 0.000 0.956 46 K CA -2.312 54.062 56.287 0.144 0.000 0.834 46 K CB 2.467 35.055 32.500 0.148 0.000 1.102 46 K HN 0.383 8.721 8.250 0.147 0.000 0.431 47 V N 6.854 126.864 119.914 0.159 0.000 2.680 47 V HA 0.868 5.263 4.120 0.167 -0.175 0.309 47 V C -2.575 173.612 176.094 0.155 0.000 1.052 47 V CA -2.692 59.696 62.300 0.146 0.000 0.908 47 V CB 3.785 35.652 31.823 0.073 0.000 1.001 47 V HN 1.031 9.181 8.190 0.114 0.108 0.431 48 c N 7.226 125.928 118.600 0.169 0.000 2.507 48 c HA 0.617 5.390 4.570 0.114 -0.135 0.319 48 c C -1.868 172.269 174.090 0.078 0.000 1.208 48 c CA -1.620 54.797 56.329 0.146 0.000 1.619 48 c CB 2.940 45.600 42.510 0.249 0.000 2.230 48 c HN 1.094 9.296 8.230 0.145 0.114 0.492 49 A N 2.531 125.383 122.820 0.054 0.000 2.304 49 A HA 0.660 5.130 4.320 0.022 -0.137 0.314 49 A C -2.801 174.795 177.584 0.020 0.000 1.187 49 A CA -1.767 50.286 52.037 0.027 0.000 0.810 49 A CB 2.766 21.776 19.000 0.017 0.000 1.183 49 A HN 0.515 8.698 8.150 0.055 0.000 0.487 50 D N 2.364 122.770 120.400 0.010 0.000 2.438 50 D HA 0.542 5.181 4.640 -0.003 0.000 0.257 50 D C -2.255 174.032 176.300 -0.020 0.000 1.148 50 D CA -3.178 50.821 54.000 -0.002 0.000 0.902 50 D CB 2.850 43.654 40.800 0.005 0.000 1.062 50 D HN 0.593 8.968 8.370 0.008 0.000 0.518 51 P HA 0.407 4.921 4.420 -0.043 -0.121 0.300 51 P C -0.850 176.402 177.300 -0.080 0.000 1.326 51 P CA -0.638 62.434 63.100 -0.047 0.000 0.844 51 P CB 1.291 32.968 31.700 -0.038 0.000 0.992 52 Q N -1.602 118.133 119.800 -0.108 0.000 2.450 52 Q HA -0.566 3.683 4.340 -0.217 -0.040 0.255 52 Q C -0.068 175.793 176.000 -0.232 0.000 1.003 52 Q CA 1.280 56.968 55.803 -0.192 0.000 1.097 52 Q CB -2.606 26.016 28.738 -0.194 0.000 1.544 52 Q HN 0.699 8.815 8.270 -0.085 0.104 0.531 53 A N -0.249 122.479 122.820 -0.155 0.000 1.835 53 A HA -0.192 4.049 4.320 -0.131 0.000 0.215 53 A C 0.791 178.268 177.584 -0.177 0.000 1.199 53 A CA 1.800 53.756 52.037 -0.134 0.000 0.615 53 A CB 0.451 19.409 19.000 -0.071 0.000 0.838 53 A HN 0.272 8.305 8.150 -0.113 0.049 0.444 54 T N -3.407 111.061 114.554 -0.143 0.000 2.922 54 T HA 0.106 4.386 4.350 -0.116 0.000 0.281 54 T C -0.959 173.638 174.700 -0.173 0.000 1.005 54 T CA -1.517 60.517 62.100 -0.110 0.000 0.982 54 T CB 1.409 70.280 68.868 0.004 0.000 1.158 54 T HN -0.404 7.774 8.240 -0.103 0.000 0.566 55 W N 0.394 121.696 121.300 0.003 0.000 2.388 55 W HA 0.055 4.717 4.660 0.003 0.000 0.308 55 W C -0.527 175.993 176.519 0.002 0.000 1.263 55 W CA 0.091 57.437 57.345 0.003 0.000 1.286 55 W CB 0.243 29.704 29.460 0.002 0.000 1.294 55 W HN -0.024 8.299 8.180 0.238 0.000 0.493 56 V N 3.987 124.018 119.914 0.194 0.000 2.732 56 V HA 0.149 4.332 4.120 0.104 0.000 0.310 56 V C -0.159 176.013 176.094 0.131 0.000 1.053 56 V CA -1.936 60.434 62.300 0.117 0.000 0.957 56 V CB 2.179 34.032 31.823 0.048 0.000 1.018 56 V HN 0.084 8.376 8.190 0.170 0.000 0.452 57 R N 2.378 122.931 120.500 0.088 0.000 2.459 57 R HA 0.070 4.462 4.340 0.086 0.000 0.281 57 R C -0.385 175.949 176.300 0.056 0.000 1.050 57 R CA -0.511 55.632 56.100 0.072 0.000 1.055 57 R CB 0.789 31.119 30.300 0.049 0.000 1.045 57 R HN 0.106 8.419 8.270 0.071 0.000 0.495 58 D N 4.345 124.776 120.400 0.053 0.000 2.934 58 D HA -0.131 4.680 4.640 0.041 -0.147 0.237 58 D C -0.749 175.568 176.300 0.028 0.000 1.158 58 D CA -0.115 53.909 54.000 0.041 0.000 0.971 58 D CB -0.826 39.999 40.800 0.042 0.000 1.123 58 D HN 0.289 8.692 8.370 0.055 0.000 0.467 59 V N -0.455 119.475 119.914 0.026 0.000 3.548 59 V HA -0.404 3.727 4.120 0.018 0.000 0.496 59 V C -1.627 174.478 176.094 0.017 0.000 0.682 59 V CA 1.277 63.588 62.300 0.019 0.000 2.033 59 V CB -0.479 31.353 31.823 0.015 0.000 2.463 59 V HN 0.315 8.423 8.190 0.030 0.100 0.506 60 V N 0.000 119.923 119.914 0.016 0.000 2.409 60 V HA 0.000 4.127 4.120 0.012 0.000 0.244 60 V CA 0.000 62.308 62.300 0.013 0.000 1.235 60 V CB 0.000 31.831 31.823 0.014 0.000 1.184 60 V HN 0.000 8.200 8.190 0.016 0.000 0.556