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 2w1o_7_B DATA FIRST_RESID -1 DATA SEQUENCE AXMRYVASYL LAALGGNSSP SAKDIKKILD SVGIEADDDR LNKVISELNG DATA SEQUENCE KNIEDVIAQG IGKLASVPAG G 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 A HA 0.000 4.271 4.320 -0.082 0.000 0.000 -1 A C 0.000 177.518 177.584 -0.110 0.000 0.000 -1 A CA 0.000 51.994 52.037 -0.072 0.000 0.000 -1 A CB 0.000 18.977 19.000 -0.038 0.000 0.000 2 R N -0.923 119.401 120.500 -0.293 0.000 3.718 2 R HA 0.141 4.324 4.340 -0.262 0.000 0.136 2 R C 0.697 176.807 176.300 -0.316 0.000 0.698 2 R CA 0.802 56.638 56.100 -0.441 0.000 1.110 2 R CB 1.940 31.699 30.300 -0.901 0.000 1.594 2 R HN -0.045 8.016 8.270 -0.271 0.046 0.490 3 Y N -1.093 119.216 120.300 0.015 0.000 2.503 3 Y HA 0.150 4.727 4.550 0.045 0.000 0.278 3 Y C 2.044 177.987 175.900 0.072 0.000 1.111 3 Y CA 0.646 58.768 58.100 0.037 0.000 1.270 3 Y CB 0.599 39.072 38.460 0.021 0.000 1.063 3 Y HN -0.205 7.766 8.280 -0.516 0.000 0.548 4 V N 0.438 120.434 119.914 0.136 0.000 2.490 4 V HA -0.525 3.696 4.120 0.169 0.000 0.250 4 V C 1.383 177.586 176.094 0.181 0.000 1.061 4 V CA 4.315 66.698 62.300 0.138 0.000 1.064 4 V CB -0.993 30.855 31.823 0.042 0.000 0.670 4 V HN 0.030 8.248 8.190 0.046 0.000 0.461 5 A N -1.461 121.425 122.820 0.110 0.000 1.865 5 A HA -0.331 4.035 4.320 0.076 0.000 0.217 5 A C 1.867 179.515 177.584 0.105 0.000 1.191 5 A CA 3.604 55.693 52.037 0.087 0.000 0.623 5 A CB -0.932 18.096 19.000 0.048 0.000 0.826 5 A HN 0.070 8.247 8.150 0.073 0.016 0.444 6 S N -1.069 114.708 115.700 0.129 0.000 2.387 6 S HA -0.347 4.167 4.470 0.073 0.000 0.226 6 S C 1.945 176.619 174.600 0.124 0.000 1.026 6 S CA 3.347 61.616 58.200 0.114 0.000 0.972 6 S CB 0.126 63.404 63.200 0.130 0.000 0.814 6 S HN -0.306 8.089 8.310 0.141 0.000 0.477 7 Y N 4.300 124.637 120.300 0.062 0.000 2.128 7 Y HA -0.445 4.127 4.550 0.037 0.000 0.284 7 Y C 1.303 177.221 175.900 0.030 0.000 1.154 7 Y CA 4.039 62.167 58.100 0.046 0.000 1.149 7 Y CB 0.031 38.526 38.460 0.059 0.000 0.976 7 Y HN 0.225 8.524 8.280 0.315 0.170 0.505 8 L N -1.411 119.882 121.223 0.118 0.000 1.976 8 L HA -0.499 3.810 4.340 -0.051 0.000 0.209 8 L C 1.986 178.822 176.870 -0.057 0.000 1.071 8 L CA 3.991 58.839 54.840 0.014 0.000 0.746 8 L CB -0.426 41.685 42.059 0.087 0.000 0.890 8 L HN 0.293 8.567 8.230 0.260 0.112 0.432 9 L N -2.080 119.136 121.223 -0.012 0.000 1.997 9 L HA -0.591 3.738 4.340 -0.018 0.000 0.216 9 L C 2.108 178.946 176.870 -0.054 0.000 1.074 9 L CA 3.261 58.088 54.840 -0.021 0.000 0.763 9 L CB -0.632 41.429 42.059 0.002 0.000 0.890 9 L HN -0.273 7.973 8.230 0.027 0.000 0.434 10 A N -2.364 120.410 122.820 -0.077 0.000 1.940 10 A HA -0.400 3.882 4.320 -0.062 0.000 0.219 10 A C 1.669 179.168 177.584 -0.142 0.000 1.176 10 A CA 3.055 55.033 52.037 -0.098 0.000 0.631 10 A CB -0.992 17.947 19.000 -0.101 0.000 0.814 10 A HN 0.318 8.431 8.150 -0.061 0.000 0.446 11 A N -1.968 120.717 122.820 -0.225 0.000 1.933 11 A HA -0.097 4.257 4.320 -0.215 -0.163 0.218 11 A C 2.053 179.567 177.584 -0.116 0.000 1.175 11 A CA 2.615 54.520 52.037 -0.220 0.000 0.628 11 A CB -0.329 18.484 19.000 -0.311 0.000 0.814 11 A HN -0.400 7.486 8.150 -0.276 0.098 0.444 12 L N -5.530 115.640 121.223 -0.087 0.000 2.341 12 L HA -0.137 4.175 4.340 -0.046 0.000 0.214 12 L C 2.241 179.086 176.870 -0.041 0.000 1.115 12 L CA 1.083 55.892 54.840 -0.051 0.000 0.820 12 L CB -0.283 41.755 42.059 -0.034 0.000 0.944 12 L HN -0.242 7.813 8.230 -0.095 0.117 0.452 13 G N -3.196 105.577 108.800 -0.046 0.000 2.471 13 G HA2 -0.157 3.783 3.960 -0.034 0.000 0.219 13 G HA3 -0.157 3.788 3.960 -0.026 0.000 0.219 13 G C 0.233 175.114 174.900 -0.033 0.000 1.125 13 G CA 0.845 45.925 45.100 -0.034 0.000 0.775 13 G HN -0.078 8.037 8.290 -0.059 0.140 0.548 14 G N -1.545 107.231 108.800 -0.041 0.000 2.738 14 G HA2 -0.225 3.718 3.960 -0.028 0.000 0.195 14 G HA3 -0.225 3.716 3.960 -0.031 0.000 0.195 14 G C -1.033 173.842 174.900 -0.040 0.000 1.001 14 G CA -0.288 44.791 45.100 -0.034 0.000 0.759 14 G HN -0.627 7.592 8.290 -0.053 0.039 0.494 15 N N 2.015 120.682 118.700 -0.054 0.000 2.817 15 N HA 0.299 5.012 4.740 -0.045 0.000 0.234 15 N C 0.627 176.082 175.510 -0.092 0.000 1.066 15 N CA -2.710 50.304 53.050 -0.060 0.000 0.926 15 N CB -0.404 38.050 38.487 -0.054 0.000 1.176 15 N HN -0.536 7.808 8.380 -0.059 0.000 0.506 16 S N 4.527 120.180 115.700 -0.078 0.000 2.419 16 S HA -0.243 4.265 4.470 -0.130 -0.116 0.233 16 S C -0.220 174.315 174.600 -0.108 0.000 1.016 16 S CA 2.469 60.612 58.200 -0.096 0.000 0.974 16 S CB 0.083 63.252 63.200 -0.052 0.000 0.786 16 S HN 0.196 8.474 8.310 -0.055 0.000 0.492 17 S N 1.138 116.799 115.700 -0.066 0.000 2.665 17 S HA 0.301 4.761 4.470 -0.017 0.000 0.230 17 S C -2.451 172.127 174.600 -0.037 0.000 1.326 17 S CA -3.164 55.018 58.200 -0.031 0.000 1.055 17 S CB 0.161 63.363 63.200 0.003 0.000 1.178 17 S HN -0.528 7.731 8.310 -0.052 0.020 0.489 18 P HA 0.143 4.528 4.420 -0.058 0.000 0.278 18 P C -1.158 176.152 177.300 0.018 0.000 1.238 18 P CA -0.638 62.424 63.100 -0.063 0.000 0.794 18 P CB 0.830 32.433 31.700 -0.161 0.000 0.955 19 S N 2.077 117.783 115.700 0.009 0.000 2.646 19 S HA 0.066 4.553 4.470 0.028 0.000 0.276 19 S C 1.133 175.743 174.600 0.016 0.000 1.222 19 S CA -2.080 56.129 58.200 0.016 0.000 1.014 19 S CB 2.386 65.587 63.200 0.001 0.000 0.991 19 S HN 0.309 8.940 8.310 -0.008 -0.325 0.533 20 A N 1.818 124.637 122.820 -0.001 0.000 2.019 20 A HA -0.230 4.073 4.320 -0.028 0.000 0.219 20 A C 1.634 179.195 177.584 -0.038 0.000 1.164 20 A CA 3.515 55.530 52.037 -0.037 0.000 0.644 20 A CB -0.670 18.282 19.000 -0.081 0.000 0.805 20 A HN 0.914 9.062 8.150 -0.003 0.000 0.449 21 K N -1.950 118.436 120.400 -0.023 0.000 2.025 21 K HA -0.263 4.043 4.320 -0.023 0.000 0.207 21 K C 2.486 179.081 176.600 -0.007 0.000 1.049 21 K CA 2.726 59.003 56.287 -0.017 0.000 0.933 21 K CB -1.048 31.444 32.500 -0.013 0.000 0.714 21 K HN 0.107 8.313 8.250 -0.018 0.033 0.438 22 D N 0.201 120.599 120.400 -0.003 0.000 2.092 22 D HA -0.295 4.345 4.640 -0.001 0.000 0.193 22 D C 2.343 178.651 176.300 0.014 0.000 0.994 22 D CA 3.272 57.272 54.000 0.001 0.000 0.828 22 D CB -0.340 40.456 40.800 -0.007 0.000 0.963 22 D HN -0.823 7.544 8.370 -0.005 0.000 0.450 23 I N -0.592 119.992 120.570 0.024 0.000 2.118 23 I HA -0.583 3.633 4.170 0.076 0.000 0.241 23 I C 1.887 178.035 176.117 0.052 0.000 1.070 23 I CA 2.355 63.687 61.300 0.054 0.000 1.327 23 I CB -1.424 36.607 38.000 0.052 0.000 1.034 23 I HN -0.364 7.857 8.210 0.018 0.000 0.405 24 K N -0.203 120.206 120.400 0.015 0.000 2.044 24 K HA -0.477 3.867 4.320 0.040 0.000 0.210 24 K C 2.763 179.383 176.600 0.032 0.000 1.049 24 K CA 3.937 60.236 56.287 0.021 0.000 0.927 24 K CB -0.420 32.078 32.500 -0.005 0.000 0.713 24 K HN 0.170 8.347 8.250 -0.009 0.068 0.443 25 K N -1.724 118.689 120.400 0.021 0.000 2.097 25 K HA -0.158 4.362 4.320 0.018 -0.189 0.205 25 K C 2.885 179.500 176.600 0.025 0.000 1.050 25 K CA 1.679 57.978 56.287 0.019 0.000 0.938 25 K CB -0.574 31.932 32.500 0.011 0.000 0.718 25 K HN -0.482 7.776 8.250 0.014 0.000 0.442 26 I N -0.351 120.238 120.570 0.032 0.000 2.315 26 I HA -0.447 3.738 4.170 0.025 0.000 0.248 26 I C 1.994 178.138 176.117 0.045 0.000 1.117 26 I CA 3.588 64.909 61.300 0.035 0.000 1.404 26 I CB -0.237 37.785 38.000 0.038 0.000 1.071 26 I HN -0.168 8.061 8.210 0.032 0.000 0.419 27 L N -0.854 120.407 121.223 0.064 0.000 2.046 27 L HA -0.499 3.881 4.340 0.067 0.000 0.208 27 L C 2.389 179.289 176.870 0.050 0.000 1.077 27 L CA 3.735 58.619 54.840 0.072 0.000 0.747 27 L CB -0.803 41.326 42.059 0.116 0.000 0.896 27 L HN 0.211 8.484 8.230 0.072 0.000 0.432 28 D N -0.536 119.889 120.400 0.042 0.000 2.149 28 D HA -0.268 4.390 4.640 0.031 0.000 0.198 28 D C 2.532 178.846 176.300 0.023 0.000 0.990 28 D CA 3.349 57.366 54.000 0.030 0.000 0.839 28 D CB -0.603 40.211 40.800 0.023 0.000 0.948 28 D HN 0.276 8.487 8.370 0.044 0.185 0.460 29 S N -1.459 114.254 115.700 0.022 0.000 2.382 29 S HA -0.182 4.297 4.470 0.014 0.000 0.228 29 S C 1.482 176.092 174.600 0.016 0.000 1.027 29 S CA 2.785 60.996 58.200 0.017 0.000 0.991 29 S CB 0.239 63.448 63.200 0.016 0.000 0.823 29 S HN -0.392 7.821 8.310 0.026 0.113 0.469 30 V N -5.444 114.482 119.914 0.020 0.000 3.660 30 V HA 0.288 4.415 4.120 0.013 0.000 0.276 30 V C 0.362 176.465 176.094 0.016 0.000 1.317 30 V CA -0.464 61.846 62.300 0.017 0.000 1.097 30 V CB 0.972 32.806 31.823 0.018 0.000 0.863 30 V HN -0.737 7.347 8.190 0.025 0.121 0.438 31 G N 0.982 109.794 108.800 0.020 0.000 2.215 31 G HA2 -0.358 3.610 3.960 0.014 0.000 0.198 31 G HA3 -0.358 3.614 3.960 0.019 0.000 0.198 31 G C -1.299 173.614 174.900 0.022 0.000 1.047 31 G CA 0.060 45.171 45.100 0.019 0.000 0.747 31 G HN -0.165 8.027 8.290 0.024 0.113 0.495 32 I N -0.803 119.786 120.570 0.032 0.000 2.603 32 I HA 0.127 4.314 4.170 0.027 0.000 0.300 32 I C -1.260 174.897 176.117 0.066 0.000 1.017 32 I CA -1.269 60.056 61.300 0.041 0.000 1.098 32 I CB 2.042 40.067 38.000 0.040 0.000 1.279 32 I HN 0.143 8.245 8.210 0.037 0.130 0.437 33 E N 3.363 123.610 120.200 0.077 0.000 2.239 33 E HA 0.142 4.542 4.350 0.083 0.000 0.261 33 E C -1.153 175.567 176.600 0.200 0.000 1.016 33 E CA -1.425 55.035 56.400 0.100 0.000 0.882 33 E CB 1.450 31.193 29.700 0.072 0.000 1.190 33 E HN 0.140 8.536 8.360 0.059 0.000 0.415 34 A N 0.275 123.199 122.820 0.173 0.000 2.398 34 A HA 0.147 4.811 4.320 0.573 0.000 0.301 34 A C -1.475 176.143 177.584 0.058 0.000 1.041 34 A CA -1.064 51.095 52.037 0.203 0.000 0.711 34 A CB 2.679 21.678 19.000 -0.001 0.000 1.240 34 A HN 0.178 8.388 8.150 0.100 0.000 0.420 35 D N 5.275 125.727 120.400 0.086 0.000 2.359 35 D HA 0.221 4.871 4.640 0.016 0.000 0.230 35 D C -0.304 175.937 176.300 -0.097 0.000 1.118 35 D CA 0.008 54.022 54.000 0.024 0.000 0.844 35 D CB 2.106 42.965 40.800 0.099 0.000 1.059 35 D HN 0.351 8.911 8.370 0.316 0.000 0.493 36 D N 4.971 125.319 120.400 -0.088 0.000 2.160 36 D HA -0.455 4.094 4.640 -0.152 0.000 0.189 36 D C 1.082 177.320 176.300 -0.104 0.000 1.003 36 D CA 5.126 59.061 54.000 -0.108 0.000 0.846 36 D CB -0.110 40.654 40.800 -0.060 0.000 0.949 36 D HN 0.576 8.916 8.370 -0.051 0.000 0.446 37 D N -2.563 117.804 120.400 -0.054 0.000 2.084 37 D HA -0.277 4.340 4.640 -0.038 0.000 0.194 37 D C 2.442 178.725 176.300 -0.030 0.000 0.990 37 D CA 3.674 57.653 54.000 -0.034 0.000 0.826 37 D CB -0.458 40.335 40.800 -0.012 0.000 0.971 37 D HN 0.340 8.688 8.370 -0.037 0.000 0.453 38 R N 0.081 120.582 120.500 0.001 0.000 2.091 38 R HA -0.215 4.160 4.340 0.058 0.000 0.238 38 R C 2.068 178.390 176.300 0.037 0.000 1.136 38 R CA 2.215 58.355 56.100 0.067 0.000 0.959 38 R CB -0.582 29.824 30.300 0.175 0.000 0.856 38 R HN -0.265 8.011 8.270 0.009 0.000 0.437 39 L N -0.679 120.416 121.223 -0.214 0.000 1.989 39 L HA -0.369 3.575 4.340 -0.660 0.000 0.211 39 L C 1.625 178.376 176.870 -0.198 0.000 1.071 39 L CA 3.419 57.931 54.840 -0.546 0.000 0.749 39 L CB -0.716 40.813 42.059 -0.884 0.000 0.890 39 L HN 0.552 8.534 8.230 -0.229 0.110 0.431 40 N N -1.386 117.231 118.700 -0.139 0.000 2.205 40 N HA -0.374 4.329 4.740 -0.061 0.000 0.186 40 N C 2.288 177.771 175.510 -0.045 0.000 1.015 40 N CA 3.041 56.048 53.050 -0.071 0.000 0.862 40 N CB -0.638 37.818 38.487 -0.052 0.000 0.986 40 N HN 0.181 8.468 8.380 -0.155 0.000 0.429 41 K N 0.509 120.891 120.400 -0.031 0.000 2.001 41 K HA -0.235 4.074 4.320 -0.019 0.000 0.208 41 K C 2.221 178.809 176.600 -0.020 0.000 1.048 41 K CA 2.542 58.820 56.287 -0.015 0.000 0.932 41 K CB -0.367 32.135 32.500 0.005 0.000 0.715 41 K HN -0.089 8.038 8.250 -0.035 0.102 0.437 42 V N 1.031 120.950 119.914 0.009 0.000 2.332 42 V HA -0.343 3.947 4.120 -0.018 -0.181 0.248 42 V C 2.679 178.697 176.094 -0.126 0.000 1.055 42 V CA 3.872 66.169 62.300 -0.006 0.000 1.038 42 V CB -0.834 31.066 31.823 0.128 0.000 0.651 42 V HN 0.315 8.427 8.190 0.046 0.106 0.450 43 I N -0.592 119.896 120.570 -0.137 0.000 2.163 43 I HA -0.551 3.276 4.170 -0.572 0.000 0.243 43 I C 2.139 178.153 176.117 -0.172 0.000 1.085 43 I CA 4.672 65.827 61.300 -0.243 0.000 1.347 43 I CB -0.741 37.226 38.000 -0.055 0.000 1.044 43 I HN 0.423 8.592 8.210 -0.069 0.000 0.408 44 S N -0.276 115.375 115.700 -0.081 0.000 2.402 44 S HA -0.319 4.135 4.470 -0.026 0.000 0.229 44 S C 2.492 177.059 174.600 -0.056 0.000 1.021 44 S CA 3.780 61.953 58.200 -0.046 0.000 0.974 44 S CB -0.420 62.764 63.200 -0.026 0.000 0.800 44 S HN 0.127 8.209 8.310 -0.065 0.189 0.484 45 E N 1.505 121.661 120.200 -0.074 0.000 2.072 45 E HA -0.307 4.018 4.350 -0.042 0.000 0.191 45 E C 1.760 178.309 176.600 -0.085 0.000 0.985 45 E CA 2.576 58.937 56.400 -0.065 0.000 0.801 45 E CB -0.027 29.639 29.700 -0.057 0.000 0.750 45 E HN -0.123 7.985 8.360 -0.079 0.204 0.452 46 L N -3.527 117.598 121.223 -0.164 0.000 2.046 46 L HA -0.290 3.979 4.340 -0.120 0.000 0.208 46 L C 2.549 179.376 176.870 -0.072 0.000 1.077 46 L CA 2.790 57.517 54.840 -0.188 0.000 0.747 46 L CB 0.045 41.792 42.059 -0.521 0.000 0.896 46 L HN -0.100 8.002 8.230 -0.214 0.000 0.432 47 N N -1.353 117.314 118.700 -0.055 0.000 2.381 47 N HA -0.156 4.635 4.740 0.086 0.000 0.182 47 N C 1.198 176.718 175.510 0.017 0.000 1.025 47 N CA 2.046 55.115 53.050 0.031 0.000 0.888 47 N CB 0.296 38.810 38.487 0.044 0.000 0.965 47 N HN 0.372 8.504 8.380 -0.112 0.180 0.438 48 G N -4.569 104.228 108.800 -0.005 0.000 3.233 48 G HA2 0.125 4.081 3.960 -0.007 0.000 0.234 48 G HA3 0.125 4.089 3.960 0.006 0.000 0.234 48 G C -1.244 173.655 174.900 -0.002 0.000 1.137 48 G CA 0.105 45.204 45.100 -0.002 0.000 0.763 48 G HN -0.284 7.831 8.290 -0.025 0.160 0.549 49 K N -1.992 118.407 120.400 -0.002 0.000 2.092 49 K HA 0.252 4.574 4.320 0.003 0.000 0.252 49 K C -1.724 174.883 176.600 0.012 0.000 0.988 49 K CA -1.928 54.360 56.287 0.000 0.000 0.837 49 K CB 2.950 35.444 32.500 -0.010 0.000 1.493 49 K HN -0.651 7.406 8.250 -0.004 0.190 0.449 50 N N -0.036 118.672 118.700 0.013 0.000 2.487 50 N HA 0.169 4.931 4.740 0.036 0.000 0.292 50 N C 0.852 176.377 175.510 0.025 0.000 1.108 50 N CA -0.629 52.435 53.050 0.025 0.000 0.956 50 N CB 1.184 39.684 38.487 0.021 0.000 1.176 50 N HN 0.159 8.543 8.380 0.007 0.000 0.484 51 I N 3.644 124.244 120.570 0.051 0.000 2.118 51 I HA -0.523 3.668 4.170 0.034 0.000 0.241 51 I C 1.434 177.571 176.117 0.033 0.000 1.070 51 I CA 3.275 64.610 61.300 0.059 0.000 1.327 51 I CB -0.242 37.832 38.000 0.124 0.000 1.034 51 I HN 0.672 8.922 8.210 0.067 0.000 0.405 52 E N -1.288 118.932 120.200 0.032 0.000 2.118 52 E HA -0.365 3.999 4.350 0.024 0.000 0.195 52 E C 2.476 179.083 176.600 0.011 0.000 0.992 52 E CA 4.016 60.429 56.400 0.022 0.000 0.804 52 E CB -1.011 28.701 29.700 0.019 0.000 0.741 52 E HN 0.558 8.941 8.360 0.038 0.000 0.458 53 D N -1.062 119.342 120.400 0.008 0.000 2.084 53 D HA -0.223 4.418 4.640 0.001 0.000 0.196 53 D C 2.169 178.466 176.300 -0.006 0.000 0.985 53 D CA 3.510 57.511 54.000 0.001 0.000 0.826 53 D CB -0.294 40.506 40.800 0.000 0.000 0.978 53 D HN -0.748 7.617 8.370 0.012 0.012 0.456 54 V N -0.124 119.784 119.914 -0.012 0.000 2.594 54 V HA -0.459 3.647 4.120 -0.023 0.000 0.253 54 V C 1.948 178.030 176.094 -0.021 0.000 1.069 54 V CA 3.943 66.229 62.300 -0.024 0.000 1.082 54 V CB -0.323 31.471 31.823 -0.048 0.000 0.680 54 V HN -0.408 7.777 8.190 -0.009 0.000 0.469 55 I N 0.513 121.077 120.570 -0.009 0.000 2.090 55 I HA -0.520 3.646 4.170 -0.007 0.000 0.236 55 I C 1.549 177.662 176.117 -0.006 0.000 1.064 55 I CA 3.828 65.126 61.300 -0.003 0.000 1.324 55 I CB -1.269 36.737 38.000 0.010 0.000 1.044 55 I HN 0.589 8.607 8.210 -0.003 0.190 0.399 56 A N -2.829 119.989 122.820 -0.003 0.000 2.168 56 A HA -0.223 4.094 4.320 -0.004 0.000 0.215 56 A C 2.202 179.782 177.584 -0.007 0.000 1.152 56 A CA 2.722 54.756 52.037 -0.004 0.000 0.716 56 A CB -0.659 18.340 19.000 -0.001 0.000 0.794 56 A HN 0.254 8.295 8.150 -0.001 0.108 0.465 57 Q N -4.121 115.673 119.800 -0.010 0.000 2.373 57 Q HA 0.028 4.361 4.340 -0.010 0.000 0.210 57 Q C 2.040 178.030 176.000 -0.016 0.000 0.913 57 Q CA 1.125 56.921 55.803 -0.012 0.000 0.911 57 Q CB 0.549 29.279 28.738 -0.012 0.000 1.040 57 Q HN -0.013 8.213 8.270 -0.010 0.038 0.521 58 G N -0.687 108.101 108.800 -0.020 0.000 2.545 58 G HA2 -0.060 3.967 3.960 -0.030 0.000 0.212 58 G HA3 -0.060 3.884 3.960 -0.026 0.000 0.212 58 G C 0.431 175.314 174.900 -0.030 0.000 1.144 58 G CA 0.917 46.001 45.100 -0.026 0.000 0.813 58 G HN -0.241 7.828 8.290 -0.018 0.210 0.531 59 I N -0.329 120.226 120.570 -0.024 0.000 2.206 59 I HA -0.247 3.903 4.170 -0.034 0.000 0.239 59 I C 1.167 177.271 176.117 -0.022 0.000 1.078 59 I CA 0.819 62.104 61.300 -0.025 0.000 1.367 59 I CB 0.567 38.556 38.000 -0.018 0.000 1.078 59 I HN 0.247 8.335 8.210 -0.019 0.110 0.413 60 G N -0.184 108.606 108.800 -0.016 0.000 2.367 60 G HA2 -0.334 3.617 3.960 -0.015 0.000 0.295 60 G HA3 -0.334 3.620 3.960 -0.011 0.000 0.295 60 G C -0.795 174.097 174.900 -0.013 0.000 1.019 60 G CA 0.576 45.668 45.100 -0.014 0.000 1.224 60 G HN -0.246 8.036 8.290 -0.014 0.000 0.510 61 K N -5.398 114.995 120.400 -0.011 0.000 3.407 61 K HA -0.446 3.869 4.320 -0.009 0.000 0.312 61 K C -0.242 176.350 176.600 -0.012 0.000 1.302 61 K CA 0.863 57.144 56.287 -0.010 0.000 0.931 61 K CB -1.962 30.533 32.500 -0.009 0.000 1.257 61 K HN 0.430 8.674 8.250 -0.010 0.000 0.454 62 L N -2.681 118.532 121.223 -0.016 0.000 2.554 62 L HA -0.063 4.267 4.340 -0.018 0.000 0.226 62 L C 0.496 177.356 176.870 -0.017 0.000 1.137 62 L CA 0.639 55.467 54.840 -0.019 0.000 0.863 62 L CB 0.036 42.079 42.059 -0.027 0.000 0.985 62 L HN -0.390 7.635 8.230 -0.017 0.195 0.451 63 A N -1.217 121.594 122.820 -0.014 0.000 1.821 63 A HA -0.046 4.267 4.320 -0.012 0.000 0.215 63 A C 0.402 177.981 177.584 -0.009 0.000 1.214 63 A CA 1.413 53.444 52.037 -0.011 0.000 0.608 63 A CB 0.173 19.168 19.000 -0.008 0.000 0.862 63 A HN -0.264 7.790 8.150 -0.013 0.089 0.448 64 S N -5.217 110.479 115.700 -0.007 0.000 2.727 64 S HA 0.057 4.524 4.470 -0.006 0.000 0.278 64 S C -2.195 172.402 174.600 -0.005 0.000 1.186 64 S CA -0.370 57.827 58.200 -0.006 0.000 0.836 64 S CB 1.366 64.563 63.200 -0.004 0.000 1.186 64 S HN -0.608 7.698 8.310 -0.007 0.000 0.499 65 V N 0.295 120.207 119.914 -0.004 0.000 2.888 65 V HA 0.311 4.429 4.120 -0.004 0.000 0.309 65 V C -1.824 174.268 176.094 -0.003 0.000 1.114 65 V CA -3.017 59.281 62.300 -0.004 0.000 0.940 65 V CB 3.499 35.320 31.823 -0.004 0.000 1.021 65 V HN 0.016 8.204 8.190 -0.004 0.000 0.426 66 P HA 0.045 4.464 4.420 -0.001 0.000 0.257 66 P C -0.899 176.400 177.300 -0.002 0.000 1.269 66 P CA -0.037 63.062 63.100 -0.002 0.000 1.122 66 P CB -1.264 30.435 31.700 -0.002 0.000 1.285 67 A N 6.238 129.057 122.820 -0.002 0.000 3.051 67 A HA 0.093 4.412 4.320 -0.002 0.000 0.257 67 A C -0.346 177.237 177.584 -0.001 0.000 1.785 67 A CA -0.301 51.735 52.037 -0.002 0.000 1.420 67 A CB -0.979 18.020 19.000 -0.002 0.000 1.063 67 A HN 0.230 8.379 8.150 -0.002 0.000 0.630 68 G N 0.043 108.843 108.800 -0.001 0.000 2.938 68 G HA2 0.377 4.337 3.960 -0.001 0.000 0.258 68 G HA3 0.377 4.337 3.960 -0.001 0.000 0.258 68 G C -1.085 173.814 174.900 -0.001 0.000 1.356 68 G CA -1.095 44.004 45.100 -0.001 0.000 1.052 68 G HN -0.265 7.954 8.290 -0.001 0.070 0.550 69 G N 0.000 108.800 108.800 -0.001 0.000 0.000 69 G HA2 0.000 nan 3.960 nan 0.000 0.000 69 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 69 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 69 G HN 0.000 8.290 8.290 -0.001 0.000 0.000