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_A 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 -0.039 0.000 0.000 2 R N -0.903 119.421 120.500 -0.293 0.000 3.718 2 R HA 0.139 4.321 4.340 -0.263 0.000 0.136 2 R C 0.705 176.815 176.300 -0.317 0.000 0.698 2 R CA 0.807 56.642 56.100 -0.441 0.000 1.110 2 R CB 1.921 31.680 30.300 -0.901 0.000 1.594 2 R HN -0.053 8.008 8.270 -0.271 0.047 0.490 3 Y N -1.107 119.202 120.300 0.015 0.000 2.503 3 Y HA 0.151 4.728 4.550 0.045 0.000 0.278 3 Y C 2.044 177.987 175.900 0.071 0.000 1.111 3 Y CA 0.642 58.764 58.100 0.036 0.000 1.270 3 Y CB 0.587 39.059 38.460 0.021 0.000 1.063 3 Y HN -0.196 7.774 8.280 -0.517 0.000 0.548 4 V N 0.448 120.443 119.914 0.135 0.000 2.490 4 V HA -0.525 3.695 4.120 0.168 0.000 0.250 4 V C 1.386 177.588 176.094 0.180 0.000 1.061 4 V CA 4.314 66.696 62.300 0.137 0.000 1.064 4 V CB -0.990 30.858 31.823 0.041 0.000 0.670 4 V HN 0.031 8.249 8.190 0.045 0.000 0.461 5 A N -1.487 121.399 122.820 0.110 0.000 1.865 5 A HA -0.330 4.035 4.320 0.076 0.000 0.217 5 A C 1.867 179.514 177.584 0.105 0.000 1.191 5 A CA 3.604 55.693 52.037 0.087 0.000 0.623 5 A CB -0.928 18.101 19.000 0.048 0.000 0.826 5 A HN 0.077 8.254 8.150 0.072 0.016 0.444 6 S N -1.091 114.686 115.700 0.129 0.000 2.387 6 S HA -0.347 4.168 4.470 0.074 0.000 0.226 6 S C 1.948 176.623 174.600 0.125 0.000 1.026 6 S CA 3.343 61.612 58.200 0.114 0.000 0.972 6 S CB 0.125 63.404 63.200 0.130 0.000 0.814 6 S HN -0.300 8.094 8.310 0.141 0.000 0.477 7 Y N 4.292 124.629 120.300 0.062 0.000 2.128 7 Y HA -0.443 4.129 4.550 0.037 0.000 0.284 7 Y C 1.291 177.209 175.900 0.030 0.000 1.154 7 Y CA 4.032 62.160 58.100 0.046 0.000 1.149 7 Y CB 0.033 38.528 38.460 0.059 0.000 0.976 7 Y HN 0.220 8.519 8.280 0.315 0.171 0.505 8 L N -1.381 119.913 121.223 0.117 0.000 1.976 8 L HA -0.499 3.810 4.340 -0.052 0.000 0.209 8 L C 1.980 178.816 176.870 -0.057 0.000 1.071 8 L CA 3.990 58.838 54.840 0.014 0.000 0.746 8 L CB -0.429 41.683 42.059 0.087 0.000 0.890 8 L HN 0.289 8.563 8.230 0.260 0.112 0.432 9 L N -2.086 119.130 121.223 -0.012 0.000 2.021 9 L HA -0.592 3.738 4.340 -0.017 0.000 0.215 9 L C 2.108 178.946 176.870 -0.054 0.000 1.074 9 L CA 3.258 58.086 54.840 -0.021 0.000 0.760 9 L CB -0.632 41.428 42.059 0.002 0.000 0.889 9 L HN -0.276 7.971 8.230 0.027 0.000 0.433 10 A N -2.380 120.394 122.820 -0.077 0.000 1.933 10 A HA -0.399 3.884 4.320 -0.062 0.000 0.218 10 A C 1.667 179.166 177.584 -0.142 0.000 1.175 10 A CA 3.051 55.030 52.037 -0.098 0.000 0.628 10 A CB -0.995 17.944 19.000 -0.100 0.000 0.814 10 A HN 0.305 8.419 8.150 -0.061 0.000 0.444 11 A N -1.905 120.780 122.820 -0.225 0.000 1.933 11 A HA -0.099 4.255 4.320 -0.215 -0.163 0.218 11 A C 2.075 179.589 177.584 -0.116 0.000 1.175 11 A CA 2.625 54.530 52.037 -0.220 0.000 0.628 11 A CB -0.332 18.481 19.000 -0.311 0.000 0.814 11 A HN -0.401 7.485 8.150 -0.275 0.098 0.444 12 L N -5.531 115.640 121.223 -0.087 0.000 2.341 12 L HA -0.137 4.175 4.340 -0.046 0.000 0.214 12 L C 2.242 179.087 176.870 -0.041 0.000 1.115 12 L CA 1.089 55.898 54.840 -0.051 0.000 0.820 12 L CB -0.286 41.752 42.059 -0.034 0.000 0.944 12 L HN -0.239 7.817 8.230 -0.095 0.117 0.452 13 G N -3.310 105.462 108.800 -0.046 0.000 2.471 13 G HA2 -0.159 3.780 3.960 -0.034 0.000 0.219 13 G HA3 -0.159 3.785 3.960 -0.026 0.000 0.219 13 G C 0.212 175.093 174.900 -0.032 0.000 1.125 13 G CA 0.811 45.891 45.100 -0.034 0.000 0.775 13 G HN -0.067 8.048 8.290 -0.059 0.139 0.548 14 G N -1.480 107.295 108.800 -0.041 0.000 2.738 14 G HA2 -0.227 3.716 3.960 -0.028 0.000 0.195 14 G HA3 -0.227 3.714 3.960 -0.031 0.000 0.195 14 G C -1.059 173.817 174.900 -0.040 0.000 1.001 14 G CA -0.290 44.790 45.100 -0.034 0.000 0.759 14 G HN -0.632 7.587 8.290 -0.053 0.039 0.494 15 N N 1.978 120.646 118.700 -0.054 0.000 2.817 15 N HA 0.301 5.014 4.740 -0.045 0.000 0.234 15 N C 0.614 176.069 175.510 -0.092 0.000 1.066 15 N CA -2.709 50.305 53.050 -0.060 0.000 0.926 15 N CB -0.394 38.061 38.487 -0.054 0.000 1.176 15 N HN -0.533 7.811 8.380 -0.060 0.000 0.506 16 S N 4.520 120.173 115.700 -0.078 0.000 2.419 16 S HA -0.241 4.265 4.470 -0.130 -0.115 0.233 16 S C -0.235 174.300 174.600 -0.108 0.000 1.016 16 S CA 2.455 60.598 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 0.199 8.477 8.310 -0.055 0.000 0.492 17 S N 1.111 116.771 115.700 -0.066 0.000 2.665 17 S HA 0.301 4.760 4.470 -0.018 0.000 0.230 17 S C -2.459 172.118 174.600 -0.038 0.000 1.326 17 S CA -3.193 54.988 58.200 -0.031 0.000 1.055 17 S CB 0.157 63.359 63.200 0.002 0.000 1.178 17 S HN -0.531 7.727 8.310 -0.052 0.020 0.489 18 P HA 0.147 4.532 4.420 -0.058 0.000 0.278 18 P C -1.166 176.145 177.300 0.018 0.000 1.238 18 P CA -0.650 62.412 63.100 -0.063 0.000 0.794 18 P CB 0.839 32.443 31.700 -0.160 0.000 0.955 19 S N 2.056 117.761 115.700 0.009 0.000 2.646 19 S HA 0.071 4.558 4.470 0.028 0.000 0.276 19 S C 1.123 175.733 174.600 0.016 0.000 1.222 19 S CA -2.129 56.080 58.200 0.016 0.000 1.014 19 S CB 2.361 65.561 63.200 0.001 0.000 0.991 19 S HN 0.353 8.995 8.310 -0.008 -0.336 0.533 20 A N 1.886 124.705 122.820 -0.001 0.000 2.019 20 A HA -0.237 4.066 4.320 -0.029 0.000 0.219 20 A C 1.618 179.179 177.584 -0.038 0.000 1.164 20 A CA 3.522 55.536 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 0.916 9.064 8.150 -0.003 0.000 0.449 21 K N -1.983 118.403 120.400 -0.023 0.000 2.025 21 K HA -0.263 4.043 4.320 -0.023 0.000 0.207 21 K C 2.484 179.079 176.600 -0.007 0.000 1.049 21 K CA 2.730 59.007 56.287 -0.017 0.000 0.933 21 K CB -1.050 31.442 32.500 -0.013 0.000 0.714 21 K HN 0.114 8.319 8.250 -0.018 0.034 0.438 22 D N 0.205 120.603 120.400 -0.003 0.000 2.092 22 D HA -0.294 4.345 4.640 -0.000 0.000 0.193 22 D C 2.344 178.652 176.300 0.014 0.000 0.994 22 D CA 3.261 57.262 54.000 0.001 0.000 0.828 22 D CB -0.341 40.455 40.800 -0.007 0.000 0.963 22 D HN -0.828 7.539 8.370 -0.005 0.000 0.450 23 I N -0.575 120.009 120.570 0.024 0.000 2.118 23 I HA -0.584 3.632 4.170 0.076 0.000 0.241 23 I C 1.884 178.032 176.117 0.051 0.000 1.070 23 I CA 2.360 63.693 61.300 0.054 0.000 1.327 23 I CB -1.422 36.609 38.000 0.052 0.000 1.034 23 I HN -0.345 7.876 8.210 0.018 0.000 0.405 24 K N -0.209 120.200 120.400 0.015 0.000 2.044 24 K HA -0.478 3.867 4.320 0.040 0.000 0.210 24 K C 2.758 179.377 176.600 0.032 0.000 1.049 24 K CA 3.939 60.239 56.287 0.021 0.000 0.927 24 K CB -0.420 32.077 32.500 -0.005 0.000 0.713 24 K HN 0.184 8.428 8.250 -0.009 0.000 0.443 25 K N -1.738 118.675 120.400 0.021 0.000 2.097 25 K HA -0.158 4.361 4.320 0.019 -0.188 0.205 25 K C 2.887 179.502 176.600 0.025 0.000 1.050 25 K CA 1.686 57.984 56.287 0.019 0.000 0.938 25 K CB -0.577 31.929 32.500 0.011 0.000 0.718 25 K HN -0.482 7.777 8.250 0.014 0.000 0.442 26 I N -0.353 120.236 120.570 0.032 0.000 2.315 26 I HA -0.447 3.738 4.170 0.025 0.000 0.248 26 I C 1.984 178.128 176.117 0.045 0.000 1.117 26 I CA 3.589 64.909 61.300 0.035 0.000 1.404 26 I CB -0.241 37.782 38.000 0.038 0.000 1.071 26 I HN -0.181 8.048 8.210 0.032 0.000 0.419 27 L N -0.826 120.436 121.223 0.065 0.000 2.046 27 L HA -0.498 3.882 4.340 0.067 0.000 0.208 27 L C 2.397 179.297 176.870 0.050 0.000 1.077 27 L CA 3.740 58.623 54.840 0.072 0.000 0.747 27 L CB -0.802 41.327 42.059 0.116 0.000 0.896 27 L HN 0.208 8.481 8.230 0.072 0.000 0.432 28 D N -0.521 119.904 120.400 0.042 0.000 2.149 28 D HA -0.269 4.389 4.640 0.031 0.000 0.198 28 D C 2.534 178.848 176.300 0.023 0.000 0.990 28 D CA 3.341 57.358 54.000 0.030 0.000 0.839 28 D CB -0.613 40.201 40.800 0.023 0.000 0.948 28 D HN 0.288 8.500 8.370 0.044 0.184 0.460 29 S N -1.488 114.225 115.700 0.022 0.000 2.382 29 S HA -0.182 4.297 4.470 0.014 0.000 0.228 29 S C 1.481 176.091 174.600 0.016 0.000 1.027 29 S CA 2.783 60.994 58.200 0.017 0.000 0.991 29 S CB 0.239 63.449 63.200 0.016 0.000 0.823 29 S HN -0.394 7.820 8.310 0.026 0.111 0.469 30 V N -5.428 114.498 119.914 0.020 0.000 3.660 30 V HA 0.288 4.416 4.120 0.013 0.000 0.276 30 V C 0.368 176.471 176.094 0.016 0.000 1.317 30 V CA -0.463 61.847 62.300 0.017 0.000 1.097 30 V CB 0.967 32.801 31.823 0.018 0.000 0.863 30 V HN -0.737 7.349 8.190 0.025 0.120 0.438 31 G N 0.978 109.789 108.800 0.020 0.000 2.215 31 G HA2 -0.357 3.611 3.960 0.014 0.000 0.198 31 G HA3 -0.357 3.614 3.960 0.019 0.000 0.198 31 G C -1.297 173.616 174.900 0.022 0.000 1.047 31 G CA 0.057 45.168 45.100 0.018 0.000 0.747 31 G HN -0.159 8.033 8.290 0.024 0.113 0.495 32 I N -0.784 119.805 120.570 0.032 0.000 2.603 32 I HA 0.126 4.313 4.170 0.027 0.000 0.300 32 I C -1.261 174.896 176.117 0.066 0.000 1.017 32 I CA -1.268 60.057 61.300 0.041 0.000 1.098 32 I CB 2.023 40.048 38.000 0.040 0.000 1.279 32 I HN 0.136 8.238 8.210 0.037 0.130 0.437 33 E N 3.333 123.580 120.200 0.077 0.000 2.239 33 E HA 0.145 4.545 4.350 0.083 0.000 0.261 33 E C -1.146 175.574 176.600 0.200 0.000 1.016 33 E CA -1.432 55.028 56.400 0.100 0.000 0.882 33 E CB 1.470 31.213 29.700 0.072 0.000 1.190 33 E HN 0.146 8.542 8.360 0.060 0.000 0.415 34 A N 0.329 123.254 122.820 0.174 0.000 2.398 34 A HA 0.148 4.814 4.320 0.575 0.000 0.301 34 A C -1.477 176.141 177.584 0.057 0.000 1.041 34 A CA -1.063 51.096 52.037 0.204 0.000 0.711 34 A CB 2.682 21.681 19.000 -0.001 0.000 1.240 34 A HN 0.181 8.391 8.150 0.100 0.000 0.420 35 D N 5.269 125.720 120.400 0.084 0.000 2.359 35 D HA 0.221 4.870 4.640 0.015 0.000 0.230 35 D C -0.304 175.937 176.300 -0.099 0.000 1.118 35 D CA 0.002 54.016 54.000 0.023 0.000 0.844 35 D CB 2.107 42.967 40.800 0.098 0.000 1.059 35 D HN 0.350 8.908 8.370 0.314 0.000 0.493 36 D N 4.973 125.320 120.400 -0.088 0.000 2.160 36 D HA -0.455 4.094 4.640 -0.152 0.000 0.189 36 D C 1.081 177.319 176.300 -0.104 0.000 1.003 36 D CA 5.131 59.066 54.000 -0.108 0.000 0.846 36 D CB -0.107 40.657 40.800 -0.060 0.000 0.949 36 D HN 0.575 8.915 8.370 -0.051 0.000 0.446 37 D N -2.549 117.818 120.400 -0.054 0.000 2.084 37 D HA -0.281 4.336 4.640 -0.038 0.000 0.194 37 D C 2.444 178.726 176.300 -0.030 0.000 0.990 37 D CA 3.685 57.664 54.000 -0.034 0.000 0.826 37 D CB -0.459 40.334 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 0.072 120.572 120.500 0.001 0.000 2.091 38 R HA -0.215 4.160 4.340 0.058 0.000 0.238 38 R C 2.069 178.392 176.300 0.037 0.000 1.136 38 R CA 2.218 58.358 56.100 0.067 0.000 0.959 38 R CB -0.582 29.823 30.300 0.175 0.000 0.856 38 R HN -0.264 8.012 8.270 0.009 0.000 0.437 39 L N -0.678 120.417 121.223 -0.214 0.000 1.989 39 L HA -0.369 3.573 4.340 -0.664 0.000 0.211 39 L C 1.632 178.383 176.870 -0.198 0.000 1.071 39 L CA 3.416 57.928 54.840 -0.546 0.000 0.749 39 L CB -0.719 40.810 42.059 -0.882 0.000 0.890 39 L HN 0.552 8.534 8.230 -0.229 0.110 0.431 40 N N -1.363 117.254 118.700 -0.139 0.000 2.205 40 N HA -0.373 4.330 4.740 -0.061 0.000 0.186 40 N C 2.286 177.769 175.510 -0.045 0.000 1.015 40 N CA 3.045 56.052 53.050 -0.071 0.000 0.862 40 N CB -0.634 37.821 38.487 -0.052 0.000 0.986 40 N HN 0.191 8.478 8.380 -0.155 0.000 0.429 41 K N 0.510 120.891 120.400 -0.031 0.000 2.001 41 K HA -0.236 4.073 4.320 -0.019 0.000 0.208 41 K C 2.229 178.818 176.600 -0.020 0.000 1.048 41 K CA 2.546 58.825 56.287 -0.014 0.000 0.932 41 K CB -0.369 32.134 32.500 0.005 0.000 0.715 41 K HN -0.074 8.054 8.250 -0.035 0.102 0.437 42 V N 1.040 120.960 119.914 0.009 0.000 2.332 42 V HA -0.341 3.954 4.120 -0.018 -0.186 0.248 42 V C 2.685 178.704 176.094 -0.126 0.000 1.055 42 V CA 3.853 66.149 62.300 -0.006 0.000 1.038 42 V CB -0.826 31.074 31.823 0.128 0.000 0.651 42 V HN 0.320 8.431 8.190 0.046 0.106 0.450 43 I N -0.597 119.891 120.570 -0.136 0.000 2.163 43 I HA -0.552 3.275 4.170 -0.571 0.000 0.243 43 I C 2.137 178.152 176.117 -0.171 0.000 1.085 43 I CA 4.676 65.831 61.300 -0.242 0.000 1.347 43 I CB -0.738 37.229 38.000 -0.055 0.000 1.044 43 I HN 0.419 8.588 8.210 -0.068 0.000 0.408 44 S N -0.285 115.366 115.700 -0.081 0.000 2.402 44 S HA -0.319 4.135 4.470 -0.025 0.000 0.229 44 S C 2.500 177.067 174.600 -0.055 0.000 1.021 44 S CA 3.805 61.978 58.200 -0.045 0.000 0.974 44 S CB -0.400 62.784 63.200 -0.026 0.000 0.800 44 S HN 0.140 8.222 8.310 -0.065 0.189 0.484 45 E N 1.531 121.687 120.200 -0.073 0.000 2.072 45 E HA -0.307 4.018 4.350 -0.042 0.000 0.191 45 E C 1.764 178.313 176.600 -0.085 0.000 0.985 45 E CA 2.576 58.938 56.400 -0.064 0.000 0.801 45 E CB -0.030 29.636 29.700 -0.057 0.000 0.750 45 E HN -0.133 7.976 8.360 -0.078 0.204 0.452 46 L N -3.503 117.622 121.223 -0.164 0.000 2.046 46 L HA -0.289 3.979 4.340 -0.119 0.000 0.208 46 L C 2.549 179.376 176.870 -0.071 0.000 1.077 46 L CA 2.792 57.520 54.840 -0.187 0.000 0.747 46 L CB 0.042 41.788 42.059 -0.521 0.000 0.896 46 L HN -0.107 7.995 8.230 -0.214 0.000 0.432 47 N N -1.368 117.301 118.700 -0.053 0.000 2.381 47 N HA -0.158 4.634 4.740 0.087 0.000 0.182 47 N C 1.209 176.730 175.510 0.018 0.000 1.025 47 N CA 2.063 55.133 53.050 0.032 0.000 0.888 47 N CB 0.289 38.803 38.487 0.045 0.000 0.965 47 N HN 0.358 8.492 8.380 -0.109 0.180 0.438 48 G N -4.554 104.243 108.800 -0.005 0.000 3.126 48 G HA2 0.121 4.077 3.960 -0.006 0.000 0.224 48 G HA3 0.121 4.084 3.960 0.006 0.000 0.224 48 G C -1.229 173.671 174.900 -0.001 0.000 1.142 48 G CA 0.106 45.205 45.100 -0.001 0.000 0.759 48 G HN -0.288 7.828 8.290 -0.024 0.159 0.550 49 K N -2.019 118.380 120.400 -0.002 0.000 2.092 49 K HA 0.256 4.578 4.320 0.003 0.000 0.252 49 K C -1.717 174.891 176.600 0.012 0.000 0.988 49 K CA -1.938 54.349 56.287 0.001 0.000 0.837 49 K CB 2.960 35.455 32.500 -0.010 0.000 1.493 49 K HN -0.654 7.404 8.250 -0.004 0.190 0.449 50 N N -0.028 118.680 118.700 0.013 0.000 2.473 50 N HA 0.165 4.926 4.740 0.036 0.000 0.291 50 N C 0.854 176.379 175.510 0.025 0.000 1.083 50 N CA -0.605 52.460 53.050 0.025 0.000 0.951 50 N CB 1.167 39.667 38.487 0.021 0.000 1.164 50 N HN 0.159 8.543 8.380 0.007 0.000 0.480 51 I N 3.641 124.242 120.570 0.051 0.000 2.118 51 I HA -0.522 3.669 4.170 0.035 0.000 0.241 51 I C 1.436 177.573 176.117 0.033 0.000 1.070 51 I CA 3.264 64.599 61.300 0.059 0.000 1.327 51 I CB -0.248 37.827 38.000 0.125 0.000 1.034 51 I HN 0.672 8.922 8.210 0.067 0.000 0.405 52 E N -1.291 118.928 120.200 0.032 0.000 2.118 52 E HA -0.364 4.000 4.350 0.024 0.000 0.195 52 E C 2.476 179.082 176.600 0.011 0.000 0.992 52 E CA 4.012 60.425 56.400 0.022 0.000 0.804 52 E CB -1.014 28.698 29.700 0.019 0.000 0.741 52 E HN 0.559 8.941 8.360 0.038 0.000 0.458 53 D N -1.070 119.335 120.400 0.008 0.000 2.084 53 D HA -0.222 4.419 4.640 0.001 0.000 0.196 53 D C 2.170 178.466 176.300 -0.006 0.000 0.985 53 D CA 3.499 57.500 54.000 0.001 0.000 0.826 53 D CB -0.298 40.502 40.800 0.001 0.000 0.978 53 D HN -0.750 7.614 8.370 0.012 0.013 0.456 54 V N -0.115 119.792 119.914 -0.012 0.000 2.594 54 V HA -0.460 3.646 4.120 -0.023 0.000 0.253 54 V C 1.935 178.017 176.094 -0.021 0.000 1.069 54 V CA 3.930 66.216 62.300 -0.024 0.000 1.082 54 V CB -0.327 31.468 31.823 -0.048 0.000 0.680 54 V HN -0.410 7.775 8.190 -0.008 0.000 0.469 55 I N 0.488 121.052 120.570 -0.009 0.000 2.090 55 I HA -0.519 3.647 4.170 -0.007 0.000 0.236 55 I C 1.549 177.662 176.117 -0.007 0.000 1.064 55 I CA 3.824 65.122 61.300 -0.004 0.000 1.324 55 I CB -1.266 36.740 38.000 0.010 0.000 1.044 55 I HN 0.581 8.598 8.210 -0.003 0.191 0.399 56 A N -2.837 119.981 122.820 -0.003 0.000 2.168 56 A HA -0.222 4.096 4.320 -0.004 0.000 0.215 56 A C 2.194 179.774 177.584 -0.007 0.000 1.152 56 A CA 2.720 54.755 52.037 -0.004 0.000 0.716 56 A CB -0.659 18.341 19.000 -0.001 0.000 0.794 56 A HN 0.251 8.292 8.150 -0.001 0.108 0.465 57 Q N -4.146 115.648 119.800 -0.010 0.000 2.373 57 Q HA 0.028 4.362 4.340 -0.010 0.000 0.210 57 Q C 2.012 178.002 176.000 -0.016 0.000 0.913 57 Q CA 1.110 56.906 55.803 -0.012 0.000 0.911 57 Q CB 0.545 29.276 28.738 -0.012 0.000 1.040 57 Q HN -0.020 8.206 8.270 -0.010 0.039 0.521 58 G N -0.719 108.069 108.800 -0.020 0.000 2.545 58 G HA2 -0.055 3.973 3.960 -0.030 0.000 0.212 58 G HA3 -0.055 3.890 3.960 -0.026 0.000 0.212 58 G C 0.354 175.236 174.900 -0.030 0.000 1.144 58 G CA 0.888 45.972 45.100 -0.026 0.000 0.813 58 G HN -0.255 7.814 8.290 -0.018 0.210 0.531 59 I N -0.386 120.170 120.570 -0.024 0.000 2.206 59 I HA -0.240 3.910 4.170 -0.034 0.000 0.239 59 I C 1.164 177.268 176.117 -0.022 0.000 1.078 59 I CA 0.808 62.093 61.300 -0.025 0.000 1.367 59 I CB 0.586 38.575 38.000 -0.018 0.000 1.078 59 I HN 0.237 8.325 8.210 -0.019 0.111 0.413 60 G N -0.164 108.627 108.800 -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 3.619 3.960 -0.011 0.000 0.295 60 G C -0.797 174.095 174.900 -0.013 0.000 1.019 60 G CA 0.583 45.675 45.100 -0.014 0.000 1.224 60 G HN -0.244 8.038 8.290 -0.014 0.000 0.510 61 K N -5.369 115.024 120.400 -0.011 0.000 3.407 61 K HA -0.447 3.867 4.320 -0.009 0.000 0.312 61 K C -0.230 176.363 176.600 -0.013 0.000 1.302 61 K CA 0.868 57.148 56.287 -0.010 0.000 0.931 61 K CB -1.961 30.533 32.500 -0.009 0.000 1.257 61 K HN 0.429 8.673 8.250 -0.010 0.000 0.454 62 L N -2.678 118.536 121.223 -0.016 0.000 2.554 62 L HA -0.064 4.265 4.340 -0.018 0.000 0.226 62 L C 0.495 177.355 176.870 -0.017 0.000 1.137 62 L CA 0.645 55.473 54.840 -0.019 0.000 0.863 62 L CB 0.035 42.077 42.059 -0.027 0.000 0.985 62 L HN -0.394 7.629 8.230 -0.017 0.196 0.451 63 A N -1.213 121.598 122.820 -0.014 0.000 1.821 63 A HA -0.045 4.268 4.320 -0.012 0.000 0.215 63 A C 0.400 177.979 177.584 -0.009 0.000 1.214 63 A CA 1.407 53.437 52.037 -0.011 0.000 0.608 63 A CB 0.177 19.172 19.000 -0.008 0.000 0.862 63 A HN -0.266 7.787 8.150 -0.013 0.090 0.448 64 S N -5.222 110.474 115.700 -0.007 0.000 2.672 64 S HA 0.058 4.524 4.470 -0.006 0.000 0.271 64 S C -2.200 172.397 174.600 -0.005 0.000 1.171 64 S CA -0.370 57.827 58.200 -0.006 0.000 0.817 64 S CB 1.362 64.560 63.200 -0.004 0.000 1.150 64 S HN -0.607 7.698 8.310 -0.007 0.000 0.478 65 V N 0.295 120.206 119.914 -0.004 0.000 2.971 65 V HA 0.313 4.431 4.120 -0.004 0.000 0.309 65 V C -1.813 174.280 176.094 -0.003 0.000 1.130 65 V CA -3.033 59.265 62.300 -0.004 0.000 0.964 65 V CB 3.493 35.314 31.823 -0.004 0.000 1.029 65 V HN 0.017 8.205 8.190 -0.004 0.000 0.427 66 P HA 0.047 4.466 4.420 -0.001 0.000 0.257 66 P C -0.895 176.404 177.300 -0.002 0.000 1.359 66 P CA -0.042 63.057 63.100 -0.002 0.000 1.239 66 P CB -1.274 30.425 31.700 -0.002 0.000 1.549 67 A N 6.230 129.049 122.820 -0.002 0.000 3.051 67 A HA 0.091 4.410 4.320 -0.002 0.000 0.257 67 A C -0.337 177.247 177.584 -0.001 0.000 1.785 67 A CA -0.303 51.733 52.037 -0.002 0.000 1.420 67 A CB -0.987 18.012 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 0.049 108.848 108.800 -0.001 0.000 2.938 68 G HA2 0.372 4.332 3.960 -0.001 0.000 0.258 68 G HA3 0.372 4.332 3.960 -0.001 0.000 0.258 68 G C -1.067 173.832 174.900 -0.001 0.000 1.356 68 G CA -1.100 43.999 45.100 -0.001 0.000 1.052 68 G HN -0.255 7.963 8.290 -0.001 0.071 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