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 2ov6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELAVIGKSE FVTGFRLAGI SKVYETPDIP ATESAVRSVL EDKSVGILVM DATA SEQUENCE HNDDIGNLPE VLRKNLNESV QPTVVALGGS GSGSTSLREK IKQAVGVDLW DATA SEQUENCE K 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 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 E N -0.149 120.038 120.200 -0.021 0.000 2.239 2 E HA 0.356 4.687 4.350 -0.032 0.000 0.261 2 E C -1.579 174.991 176.600 -0.049 0.000 1.016 2 E CA -1.759 54.622 56.400 -0.031 0.000 0.882 2 E CB 2.453 32.138 29.700 -0.024 0.000 1.190 2 E HN 0.287 8.637 8.360 -0.017 0.000 0.415 3 L N 1.033 122.210 121.223 -0.076 0.000 2.295 3 L HA 0.340 4.620 4.340 -0.100 0.000 0.281 3 L C -1.544 175.241 176.870 -0.142 0.000 1.018 3 L CA -0.730 54.040 54.840 -0.117 0.000 0.841 3 L CB 0.204 42.165 42.059 -0.162 0.000 1.218 3 L HN 0.263 8.448 8.230 -0.074 0.000 0.424 4 A N 6.518 129.273 122.820 -0.108 0.000 2.287 4 A HA 0.768 5.138 4.320 -0.167 -0.150 0.317 4 A C -2.041 175.488 177.584 -0.092 0.000 1.220 4 A CA -1.798 50.181 52.037 -0.097 0.000 0.835 4 A CB 2.302 21.304 19.000 0.002 0.000 1.180 4 A HN 0.699 8.799 8.150 -0.082 0.000 0.500 5 V N 2.996 122.832 119.914 -0.131 0.000 2.876 5 V HA 0.883 5.234 4.120 -0.033 -0.251 0.312 5 V C -1.065 175.062 176.094 0.056 0.000 1.085 5 V CA -1.674 60.597 62.300 -0.048 0.000 0.945 5 V CB 4.289 36.084 31.823 -0.046 0.000 1.017 5 V HN 0.956 8.907 8.190 -0.248 0.091 0.428 6 I N 4.802 125.441 120.570 0.114 0.000 2.493 6 I HA 0.383 4.715 4.170 0.270 0.000 0.279 6 I C -1.754 174.462 176.117 0.165 0.000 1.045 6 I CA -0.719 60.693 61.300 0.187 0.000 1.106 6 I CB 0.713 38.815 38.000 0.171 0.000 1.216 6 I HN 0.826 8.969 8.210 0.054 0.100 0.459 7 G N 4.430 113.285 108.800 0.091 0.000 3.433 7 G HA2 0.378 4.287 3.960 -0.085 0.000 0.173 7 G HA3 0.378 4.021 3.960 -0.529 0.000 0.173 7 G C -2.617 172.209 174.900 -0.123 0.000 1.196 7 G CA -0.137 44.875 45.100 -0.146 0.000 1.062 7 G HN -0.048 8.315 8.290 0.123 0.000 0.699 8 K N -1.180 119.119 120.400 -0.168 0.000 2.416 8 K HA 0.401 4.714 4.320 -0.012 0.000 0.244 8 K C 0.827 177.487 176.600 0.101 0.000 1.044 8 K CA -1.260 55.017 56.287 -0.016 0.000 0.972 8 K CB 2.169 34.652 32.500 -0.028 0.000 1.286 8 K HN -0.164 7.872 8.250 -0.357 0.000 0.500 9 S N 0.038 115.790 115.700 0.087 0.000 2.345 9 S HA -0.239 4.299 4.470 0.112 0.000 0.219 9 S C 1.691 176.359 174.600 0.113 0.000 1.031 9 S CA 3.238 61.496 58.200 0.098 0.000 0.984 9 S CB -0.309 62.929 63.200 0.064 0.000 0.874 9 S HN 0.631 8.976 8.310 0.058 0.000 0.451 10 E N -0.475 119.781 120.200 0.094 0.000 2.273 10 E HA -0.268 4.102 4.350 0.034 0.000 0.198 10 E C 2.296 178.944 176.600 0.080 0.000 1.002 10 E CA 2.958 59.397 56.400 0.065 0.000 0.828 10 E CB -0.796 28.931 29.700 0.045 0.000 0.747 10 E HN 0.257 8.664 8.360 0.079 0.000 0.491 11 F N -1.723 118.230 119.950 0.005 0.000 2.163 11 F HA -0.182 4.350 4.527 0.008 0.000 0.297 11 F C 1.480 177.364 175.800 0.141 0.000 1.094 11 F CA 3.216 61.250 58.000 0.057 0.000 1.290 11 F CB 0.129 39.179 39.000 0.084 0.000 1.017 11 F HN -0.392 7.939 8.300 0.305 0.152 0.483 12 V N -1.850 118.245 119.914 0.303 0.000 2.548 12 V HA -0.338 3.978 4.120 0.327 0.000 0.249 12 V C 1.423 177.591 176.094 0.123 0.000 1.055 12 V CA 3.459 65.897 62.300 0.229 0.000 1.065 12 V CB -0.924 30.990 31.823 0.152 0.000 0.681 12 V HN -0.371 7.905 8.190 0.288 0.087 0.462 13 T N 2.326 116.916 114.554 0.061 0.000 2.833 13 T HA -0.250 4.113 4.350 0.022 0.000 0.269 13 T C 2.176 176.844 174.700 -0.053 0.000 1.054 13 T CA 4.283 66.387 62.100 0.007 0.000 1.135 13 T CB -1.169 67.696 68.868 -0.005 0.000 0.869 13 T HN -0.074 8.191 8.240 0.077 0.022 0.466 14 G N 0.897 109.609 108.800 -0.147 0.000 2.394 14 G HA2 -0.150 3.672 3.960 -0.230 0.000 0.214 14 G HA3 -0.150 3.515 3.960 -0.492 0.000 0.214 14 G C 1.224 175.945 174.900 -0.298 0.000 1.176 14 G CA 1.405 46.322 45.100 -0.305 0.000 0.786 14 G HN -0.738 7.355 8.290 -0.136 0.116 0.533 15 F N 1.320 121.215 119.950 -0.092 0.000 2.206 15 F HA -0.108 4.378 4.527 -0.068 0.000 0.298 15 F C 1.647 177.422 175.800 -0.042 0.000 1.090 15 F CA 2.141 60.103 58.000 -0.063 0.000 1.323 15 F CB -0.122 38.852 39.000 -0.045 0.000 1.028 15 F HN -0.878 7.359 8.300 -0.105 0.000 0.492 16 R N -0.750 119.833 120.500 0.139 0.000 2.170 16 R HA -0.363 4.022 4.340 0.075 0.000 0.242 16 R C 1.289 177.613 176.300 0.040 0.000 1.145 16 R CA 2.219 58.363 56.100 0.073 0.000 0.984 16 R CB -0.708 29.622 30.300 0.050 0.000 0.869 16 R HN 0.202 8.447 8.270 0.141 0.110 0.455 17 L N -3.236 117.997 121.223 0.016 0.000 2.012 17 L HA -0.263 4.076 4.340 -0.003 0.000 0.210 17 L C 1.363 178.240 176.870 0.010 0.000 1.073 17 L CA 2.669 57.507 54.840 -0.003 0.000 0.748 17 L CB -0.098 41.939 42.059 -0.036 0.000 0.891 17 L HN -0.740 7.459 8.230 0.003 0.033 0.431 18 A N -3.758 119.079 122.820 0.029 0.000 2.132 18 A HA 0.020 4.352 4.320 0.020 0.000 0.213 18 A C 0.693 178.302 177.584 0.043 0.000 1.154 18 A CA 0.233 52.292 52.037 0.037 0.000 0.753 18 A CB 0.626 19.659 19.000 0.055 0.000 0.826 18 A HN -0.301 7.789 8.150 0.038 0.083 0.469 19 G N -1.642 107.190 108.800 0.054 0.000 2.166 19 G HA2 -0.385 3.598 3.960 0.038 0.000 0.260 19 G HA3 -0.385 3.590 3.960 0.025 0.000 0.260 19 G C 0.136 175.053 174.900 0.028 0.000 0.986 19 G CA 1.128 46.250 45.100 0.037 0.000 0.683 19 G HN -0.021 8.168 8.290 0.068 0.142 0.527 20 I N -3.084 117.514 120.570 0.047 0.000 3.478 20 I HA 0.071 4.241 4.170 -0.000 0.000 0.347 20 I C -0.717 175.391 176.117 -0.015 0.000 1.443 20 I CA -0.076 61.236 61.300 0.021 0.000 1.097 20 I CB 0.007 38.027 38.000 0.033 0.000 1.598 20 I HN -0.270 7.918 8.210 0.081 0.070 0.474 21 S N 1.080 116.746 115.700 -0.057 0.000 2.354 21 S HA 0.011 4.334 4.470 -0.246 0.000 0.306 21 S C -1.732 172.746 174.600 -0.202 0.000 0.900 21 S CA 0.112 58.172 58.200 -0.233 0.000 0.921 21 S CB 1.598 64.451 63.200 -0.579 0.000 1.209 21 S HN -0.593 7.629 8.310 -0.023 0.074 0.433 22 K N 7.226 127.493 120.400 -0.222 0.000 2.273 22 K HA 0.133 4.338 4.320 -0.193 0.000 0.287 22 K C -1.736 174.637 176.600 -0.378 0.000 1.089 22 K CA -0.723 55.408 56.287 -0.260 0.000 0.909 22 K CB 0.315 32.663 32.500 -0.254 0.000 1.123 22 K HN 0.219 8.341 8.250 -0.213 0.000 0.473 23 V N 5.150 124.890 119.914 -0.289 0.000 2.715 23 V HA 0.447 4.520 4.120 -0.252 -0.104 0.310 23 V C -0.445 175.500 176.094 -0.247 0.000 1.054 23 V CA -1.616 60.567 62.300 -0.194 0.000 0.928 23 V CB 2.866 34.796 31.823 0.178 0.000 1.007 23 V HN -0.023 8.063 8.190 -0.173 0.000 0.437 24 Y N 5.155 125.510 120.300 0.090 0.000 2.618 24 Y HA 0.230 4.818 4.550 0.063 0.000 0.326 24 Y C -1.216 174.722 175.900 0.064 0.000 1.168 24 Y CA -2.072 56.067 58.100 0.064 0.000 1.269 24 Y CB 3.276 41.758 38.460 0.036 0.000 1.388 24 Y HN 0.722 8.902 8.280 0.028 0.117 0.528 25 E N 0.507 120.851 120.200 0.240 0.000 2.279 25 E HA 0.392 4.918 4.350 0.102 -0.115 0.252 25 E C -0.972 175.675 176.600 0.078 0.000 0.894 25 E CA -1.054 55.422 56.400 0.125 0.000 0.785 25 E CB 1.827 31.590 29.700 0.105 0.000 1.237 25 E HN 0.126 8.654 8.360 0.280 0.000 0.418 26 T N 3.886 118.469 114.554 0.048 0.000 3.253 26 T HA 0.505 4.866 4.350 0.017 0.000 0.391 26 T C -0.879 173.824 174.700 0.006 0.000 1.527 26 T CA -3.475 58.637 62.100 0.021 0.000 1.268 26 T CB 0.040 68.918 68.868 0.016 0.000 1.126 26 T HN 0.797 9.062 8.240 0.042 0.000 0.620 27 P HA -0.010 4.407 4.420 -0.005 0.000 0.216 27 P C -1.072 176.227 177.300 -0.002 0.000 1.153 27 P CA 0.964 64.064 63.100 0.001 0.000 0.844 27 P CB 0.504 32.207 31.700 0.006 0.000 0.787 28 D N -2.103 118.296 120.400 -0.001 0.000 2.193 28 D HA 0.056 4.694 4.640 -0.002 0.000 0.249 28 D C -0.059 176.239 176.300 -0.005 0.000 1.034 28 D CA -0.774 53.224 54.000 -0.003 0.000 0.902 28 D CB 1.987 42.785 40.800 -0.003 0.000 1.182 28 D HN -0.439 7.931 8.370 0.001 0.000 0.436 29 I N -0.552 120.015 120.570 -0.005 0.000 2.252 29 I HA 0.019 4.186 4.170 -0.005 0.000 0.245 29 I C -0.169 175.943 176.117 -0.008 0.000 1.102 29 I CA 3.469 64.766 61.300 -0.005 0.000 1.385 29 I CB -0.842 37.156 38.000 -0.004 0.000 1.064 29 I HN 0.365 8.573 8.210 -0.004 0.000 0.414 30 P HA -0.064 4.350 4.420 -0.011 0.000 0.217 30 P C 0.820 178.111 177.300 -0.015 0.000 1.151 30 P CA 2.083 65.176 63.100 -0.011 0.000 0.828 30 P CB -0.754 30.940 31.700 -0.009 0.000 0.788 31 A N -2.511 120.301 122.820 -0.014 0.000 2.070 31 A HA -0.159 4.148 4.320 -0.021 0.000 0.220 31 A C 2.324 179.891 177.584 -0.028 0.000 1.159 31 A CA 2.649 54.675 52.037 -0.019 0.000 0.656 31 A CB -0.865 18.128 19.000 -0.012 0.000 0.800 31 A HN 0.077 8.221 8.150 -0.010 0.000 0.453 32 T N 1.497 116.038 114.554 -0.023 0.000 2.737 32 T HA -0.557 3.776 4.350 -0.028 0.000 0.269 32 T C 1.359 176.033 174.700 -0.044 0.000 1.040 32 T CA 5.919 68.003 62.100 -0.027 0.000 1.142 32 T CB -0.394 68.465 68.868 -0.015 0.000 0.861 32 T HN -0.402 7.686 8.240 -0.016 0.143 0.456 33 E N 0.241 120.418 120.200 -0.037 0.000 2.160 33 E HA -0.399 3.927 4.350 -0.040 0.000 0.195 33 E C 1.870 178.433 176.600 -0.061 0.000 0.991 33 E CA 2.674 59.049 56.400 -0.042 0.000 0.810 33 E CB -0.857 28.824 29.700 -0.031 0.000 0.742 33 E HN -0.514 7.811 8.360 -0.029 0.017 0.466 34 S N 0.571 116.231 115.700 -0.067 0.000 2.353 34 S HA -0.324 4.102 4.470 -0.073 0.000 0.222 34 S C 1.788 176.298 174.600 -0.149 0.000 1.035 34 S CA 3.080 61.227 58.200 -0.088 0.000 1.025 34 S CB -0.297 62.858 63.200 -0.075 0.000 0.902 34 S HN 0.038 8.167 8.310 -0.055 0.148 0.440 35 A N 0.274 122.978 122.820 -0.193 0.000 1.969 35 A HA -0.195 3.808 4.320 -0.529 0.000 0.218 35 A C 1.881 179.310 177.584 -0.259 0.000 1.169 35 A CA 2.390 54.211 52.037 -0.361 0.000 0.635 35 A CB -0.557 18.229 19.000 -0.357 0.000 0.810 35 A HN -0.678 7.387 8.150 -0.142 0.000 0.445 36 V N -0.733 119.100 119.914 -0.136 0.000 2.594 36 V HA -0.470 3.610 4.120 -0.067 0.000 0.253 36 V C 1.001 177.050 176.094 -0.075 0.000 1.069 36 V CA 4.043 66.294 62.300 -0.081 0.000 1.082 36 V CB 0.023 31.816 31.823 -0.050 0.000 0.680 36 V HN -0.327 7.681 8.190 -0.115 0.113 0.469 37 R N -1.591 118.857 120.500 -0.088 0.000 2.115 37 R HA -0.219 4.092 4.340 -0.047 0.000 0.230 37 R C 0.974 177.235 176.300 -0.066 0.000 1.111 37 R CA 3.194 59.254 56.100 -0.066 0.000 0.976 37 R CB -0.688 29.574 30.300 -0.064 0.000 0.870 37 R HN -0.450 7.620 8.270 -0.104 0.138 0.445 38 S N -1.533 114.104 115.700 -0.106 0.000 2.501 38 S HA 0.031 4.477 4.470 -0.040 0.000 0.220 38 S C 1.249 175.834 174.600 -0.025 0.000 0.997 38 S CA 2.050 60.205 58.200 -0.076 0.000 0.919 38 S CB 0.709 63.828 63.200 -0.134 0.000 0.778 38 S HN -0.581 7.515 8.310 -0.161 0.118 0.523 39 V N 1.521 121.412 119.914 -0.038 0.000 2.878 39 V HA -0.224 3.933 4.120 0.062 0.000 0.250 39 V C 0.847 176.946 176.094 0.008 0.000 1.075 39 V CA 2.550 64.860 62.300 0.016 0.000 1.096 39 V CB -0.306 31.528 31.823 0.018 0.000 0.724 39 V HN -0.624 7.351 8.190 -0.080 0.167 0.467 40 L N -3.137 118.081 121.223 -0.009 0.000 2.261 40 L HA -0.306 4.031 4.340 -0.005 0.000 0.216 40 L C 0.203 177.072 176.870 -0.001 0.000 1.114 40 L CA 3.270 58.106 54.840 -0.007 0.000 0.777 40 L CB -0.556 41.495 42.059 -0.013 0.000 0.910 40 L HN -0.490 7.726 8.230 -0.023 0.000 0.440 41 E N -5.702 114.500 120.200 0.004 0.000 2.372 41 E HA -0.106 4.247 4.350 0.005 0.000 0.201 41 E C 1.219 177.829 176.600 0.016 0.000 0.938 41 E CA 0.419 56.823 56.400 0.008 0.000 0.944 41 E CB 0.387 30.091 29.700 0.006 0.000 0.937 41 E HN -0.719 7.600 8.360 0.003 0.043 0.495 42 D N 0.597 121.013 120.400 0.027 0.000 2.319 42 D HA 0.028 4.686 4.640 0.029 0.000 0.230 42 D C 1.072 177.390 176.300 0.031 0.000 1.094 42 D CA 0.792 54.815 54.000 0.038 0.000 0.856 42 D CB 0.167 41.011 40.800 0.074 0.000 0.915 42 D HN -0.577 7.721 8.370 0.028 0.089 0.517 43 K N -2.316 118.096 120.400 0.021 0.000 2.186 43 K HA -0.052 4.278 4.320 0.017 0.000 0.202 43 K C 0.276 176.880 176.600 0.006 0.000 1.052 43 K CA 2.312 58.608 56.287 0.014 0.000 0.965 43 K CB -0.260 32.245 32.500 0.009 0.000 0.746 43 K HN -0.403 7.759 8.250 0.017 0.098 0.457 44 S N -2.034 113.669 115.700 0.006 0.000 2.573 44 S HA 0.061 4.531 4.470 0.000 0.000 0.244 44 S C -0.121 174.480 174.600 0.002 0.000 0.984 44 S CA -0.096 58.106 58.200 0.002 0.000 1.001 44 S CB -0.615 62.586 63.200 0.001 0.000 0.788 44 S HN -0.495 7.819 8.310 0.008 0.000 0.456 45 V N 0.743 120.659 119.914 0.003 0.000 3.263 45 V HA 0.069 4.190 4.120 0.002 0.000 0.248 45 V C -1.568 174.524 176.094 -0.004 0.000 1.145 45 V CA -0.520 61.781 62.300 0.002 0.000 1.107 45 V CB 1.478 33.305 31.823 0.007 0.000 0.797 45 V HN -0.641 7.456 8.190 0.006 0.097 0.467 46 G N -2.580 106.217 108.800 -0.006 0.000 2.704 46 G HA2 0.320 4.274 3.960 -0.011 0.000 0.118 46 G HA3 0.320 4.534 3.960 -0.017 -0.264 0.118 46 G C -2.477 172.414 174.900 -0.016 0.000 1.197 46 G CA 0.180 45.273 45.100 -0.013 0.000 1.152 46 G HN -0.986 7.302 8.290 -0.003 0.000 0.571 47 I N 1.708 122.263 120.570 -0.025 0.000 2.377 47 I HA 0.162 4.319 4.170 -0.021 0.000 0.293 47 I C -1.786 174.310 176.117 -0.034 0.000 0.987 47 I CA 0.220 61.503 61.300 -0.028 0.000 1.185 47 I CB 1.629 39.609 38.000 -0.033 0.000 1.341 47 I HN -0.249 7.943 8.210 -0.030 0.000 0.455 48 L N 6.103 127.310 121.223 -0.026 0.000 2.334 48 L HA 1.013 5.543 4.340 -0.026 -0.206 0.272 48 L C -0.426 176.420 176.870 -0.040 0.000 1.020 48 L CA -2.246 52.580 54.840 -0.024 0.000 0.812 48 L CB 1.308 43.364 42.059 -0.005 0.000 1.264 48 L HN 0.090 8.307 8.230 -0.022 0.000 0.439 49 V N 2.823 122.707 119.914 -0.050 0.000 2.653 49 V HA 0.437 4.647 4.120 -0.087 -0.142 0.298 49 V C -2.482 173.546 176.094 -0.111 0.000 1.097 49 V CA -0.609 61.639 62.300 -0.088 0.000 0.908 49 V CB 3.017 34.781 31.823 -0.098 0.000 1.024 49 V HN 0.517 8.686 8.190 -0.035 0.000 0.435 50 M N 7.184 126.703 119.600 -0.136 0.000 2.821 50 M HA 0.683 5.285 4.480 -0.061 -0.158 0.304 50 M C -1.311 174.828 176.300 -0.269 0.000 1.233 50 M CA -1.546 53.683 55.300 -0.118 0.000 0.851 50 M CB 4.354 36.936 32.600 -0.030 0.000 1.723 50 M HN 0.567 8.663 8.290 -0.124 0.120 0.493 51 H N 0.242 119.251 119.070 -0.101 0.000 2.551 51 H HA 0.318 4.816 4.556 -0.097 0.000 0.321 51 H C 0.464 175.753 175.328 -0.065 0.000 1.028 51 H CA -0.211 55.771 56.048 -0.110 0.000 1.215 51 H CB 2.015 31.664 29.762 -0.188 0.000 1.414 51 H HN 0.024 8.353 8.280 0.082 0.000 0.480 52 N N 5.760 124.480 118.700 0.033 0.000 2.513 52 N HA -0.328 4.419 4.740 0.011 0.000 0.187 52 N C 1.502 177.030 175.510 0.031 0.000 1.056 52 N CA 3.128 56.191 53.050 0.021 0.000 0.907 52 N CB -0.233 38.259 38.487 0.008 0.000 0.954 52 N HN 0.747 9.083 8.380 -0.000 0.043 0.445 53 D N -0.993 119.438 120.400 0.051 0.000 2.384 53 D HA -0.118 4.535 4.640 0.022 0.000 0.222 53 D C 0.388 176.695 176.300 0.012 0.000 0.976 53 D CA 2.483 56.499 54.000 0.027 0.000 0.915 53 D CB -0.263 40.545 40.800 0.014 0.000 0.896 53 D HN 0.055 8.405 8.370 0.090 0.074 0.523 54 D N -2.622 117.789 120.400 0.018 0.000 2.318 54 D HA 0.094 4.736 4.640 0.003 0.000 0.294 54 D C 1.425 177.730 176.300 0.008 0.000 1.091 54 D CA 1.575 55.579 54.000 0.008 0.000 0.883 54 D CB 2.250 43.053 40.800 0.005 0.000 1.545 54 D HN -0.397 7.807 8.370 0.033 0.186 0.513 55 I N 0.381 120.959 120.570 0.012 0.000 2.286 55 I HA -0.356 3.816 4.170 0.003 0.000 0.245 55 I C 1.616 177.734 176.117 0.003 0.000 1.104 55 I CA 3.659 64.962 61.300 0.005 0.000 1.397 55 I CB 0.295 38.297 38.000 0.003 0.000 1.072 55 I HN -0.505 7.644 8.210 0.020 0.073 0.417 56 G N -0.863 107.940 108.800 0.005 0.000 2.517 56 G HA2 -0.367 3.594 3.960 0.002 0.000 0.222 56 G HA3 -0.367 3.595 3.960 0.005 0.000 0.222 56 G C 0.298 175.199 174.900 0.002 0.000 1.109 56 G CA 2.155 47.257 45.100 0.003 0.000 0.746 56 G HN -0.155 8.025 8.290 0.008 0.115 0.576 57 N N -0.793 117.908 118.700 0.002 0.000 2.258 57 N HA -0.161 4.580 4.740 0.001 0.000 0.187 57 N C 0.552 176.061 175.510 -0.001 0.000 1.012 57 N CA 1.801 54.851 53.050 0.000 0.000 0.870 57 N CB 0.034 38.521 38.487 -0.000 0.000 0.977 57 N HN -0.725 7.619 8.380 0.003 0.038 0.434 58 L N -1.373 119.849 121.223 -0.002 0.000 2.506 58 L HA 0.539 4.877 4.340 -0.003 0.000 0.247 58 L C -1.829 175.040 176.870 -0.003 0.000 1.141 58 L CA -3.718 51.120 54.840 -0.003 0.000 0.973 58 L CB -1.590 40.467 42.059 -0.004 0.000 1.319 58 L HN 0.046 8.118 8.230 -0.001 0.157 0.455 59 P HA -0.148 4.271 4.420 -0.002 0.000 0.206 59 P C 0.703 178.002 177.300 -0.003 0.000 1.209 59 P CA 2.169 65.268 63.100 -0.002 0.000 0.923 59 P CB -0.043 31.657 31.700 -0.001 0.000 0.761 60 E N -2.105 118.094 120.200 -0.002 0.000 2.472 60 E HA -0.235 4.114 4.350 -0.003 0.000 0.200 60 E C 0.221 176.819 176.600 -0.003 0.000 1.046 60 E CA 2.360 58.758 56.400 -0.003 0.000 0.871 60 E CB -1.297 28.402 29.700 -0.002 0.000 0.806 60 E HN 0.505 8.864 8.360 -0.002 0.000 0.533 61 V N -2.209 117.703 119.914 -0.004 0.000 2.403 61 V HA -0.142 3.975 4.120 -0.005 0.000 0.239 61 V C 0.650 176.741 176.094 -0.005 0.000 1.041 61 V CA 2.028 64.325 62.300 -0.005 0.000 1.051 61 V CB 0.535 32.355 31.823 -0.005 0.000 0.704 61 V HN -0.742 7.368 8.190 -0.003 0.078 0.472 62 L N -1.376 119.844 121.223 -0.005 0.000 2.296 62 L HA 0.084 4.420 4.340 -0.007 0.000 0.193 62 L C 1.257 178.124 176.870 -0.006 0.000 1.123 62 L CA 2.550 57.387 54.840 -0.006 0.000 0.805 62 L CB 0.583 42.638 42.059 -0.006 0.000 1.004 62 L HN -0.288 7.795 8.230 -0.005 0.145 0.478 63 R N -1.411 119.087 120.500 -0.005 0.000 2.174 63 R HA -0.449 3.888 4.340 -0.006 0.000 0.253 63 R C 2.863 179.160 176.300 -0.005 0.000 1.165 63 R CA 2.532 58.629 56.100 -0.005 0.000 0.984 63 R CB -1.073 29.225 30.300 -0.004 0.000 0.873 63 R HN 0.462 8.629 8.270 -0.004 0.100 0.456 64 K N -0.970 119.428 120.400 -0.004 0.000 2.031 64 K HA -0.231 4.087 4.320 -0.004 0.000 0.205 64 K C 1.896 178.493 176.600 -0.005 0.000 1.049 64 K CA 3.179 59.464 56.287 -0.004 0.000 0.939 64 K CB -0.275 32.223 32.500 -0.004 0.000 0.717 64 K HN 0.339 8.558 8.250 -0.004 0.028 0.438 65 N N -0.784 117.913 118.700 -0.005 0.000 2.058 65 N HA -0.285 4.452 4.740 -0.005 0.000 0.191 65 N C 2.500 178.006 175.510 -0.006 0.000 1.037 65 N CA 3.299 56.346 53.050 -0.006 0.000 0.848 65 N CB 0.102 38.585 38.487 -0.006 0.000 1.021 65 N HN -0.845 7.458 8.380 -0.005 0.074 0.422 66 L N -2.513 118.706 121.223 -0.006 0.000 2.191 66 L HA -0.293 4.043 4.340 -0.007 0.000 0.212 66 L C 1.351 178.218 176.870 -0.006 0.000 1.103 66 L CA 3.244 58.080 54.840 -0.007 0.000 0.769 66 L CB -0.912 41.143 42.059 -0.007 0.000 0.908 66 L HN 0.372 8.492 8.230 -0.006 0.106 0.438 67 N N -1.230 117.467 118.700 -0.006 0.000 2.132 67 N HA -0.312 4.424 4.740 -0.006 0.000 0.191 67 N C 1.309 176.816 175.510 -0.005 0.000 1.015 67 N CA 2.877 55.924 53.050 -0.005 0.000 0.864 67 N CB 0.052 38.536 38.487 -0.004 0.000 1.006 67 N HN -0.389 7.860 8.380 -0.005 0.128 0.430 68 E N -4.670 115.527 120.200 -0.005 0.000 2.413 68 E HA 0.126 4.474 4.350 -0.004 0.000 0.203 68 E C 0.905 177.502 176.600 -0.005 0.000 0.957 68 E CA 0.250 56.647 56.400 -0.004 0.000 0.950 68 E CB 0.818 30.516 29.700 -0.004 0.000 0.957 68 E HN -0.629 7.707 8.360 -0.005 0.021 0.497 69 S N -0.357 115.340 115.700 -0.005 0.000 2.614 69 S HA 0.153 4.620 4.470 -0.005 0.000 0.230 69 S C 0.494 175.091 174.600 -0.006 0.000 0.952 69 S CA 0.541 58.738 58.200 -0.005 0.000 0.949 69 S CB 1.186 64.382 63.200 -0.006 0.000 0.786 69 S HN -0.292 7.915 8.310 -0.005 0.100 0.478 70 V N 4.500 124.410 119.914 -0.006 0.000 2.159 70 V HA -0.103 4.013 4.120 -0.007 0.000 0.296 70 V C -0.577 175.513 176.094 -0.006 0.000 1.762 70 V CA -0.913 61.383 62.300 -0.006 0.000 1.708 70 V CB -1.202 30.617 31.823 -0.007 0.000 1.484 70 V HN -0.326 7.760 8.190 -0.006 0.101 0.512 71 Q N 4.242 124.038 119.800 -0.005 0.000 1.990 71 Q HA 0.037 4.374 4.340 -0.005 0.000 0.200 71 Q C -0.647 175.350 176.000 -0.005 0.000 0.980 71 Q CA 1.347 57.147 55.803 -0.005 0.000 0.832 71 Q CB -1.867 26.869 28.738 -0.004 0.000 0.897 71 Q HN 0.047 8.231 8.270 -0.005 0.082 0.427 72 P HA -0.014 4.404 4.420 -0.005 0.000 0.296 72 P C -0.683 176.612 177.300 -0.007 0.000 1.295 72 P CA -0.456 62.641 63.100 -0.005 0.000 0.754 72 P CB 0.548 32.246 31.700 -0.003 0.000 1.311 73 T N 1.381 115.929 114.554 -0.009 0.000 3.281 73 T HA 0.149 4.491 4.350 -0.013 0.000 0.359 73 T C -0.663 174.027 174.700 -0.017 0.000 1.459 73 T CA 0.172 62.264 62.100 -0.013 0.000 1.114 73 T CB -0.556 68.303 68.868 -0.015 0.000 1.162 73 T HN 0.284 8.519 8.240 -0.008 0.000 0.665 74 V N 7.747 127.651 119.914 -0.017 0.000 2.223 74 V HA -0.155 3.952 4.120 -0.021 0.000 0.249 74 V C -1.127 174.946 176.094 -0.034 0.000 1.233 74 V CA -0.238 62.048 62.300 -0.022 0.000 1.131 74 V CB -0.738 31.075 31.823 -0.017 0.000 1.298 74 V HN 0.192 8.373 8.190 -0.015 0.000 0.498 75 V N 8.663 128.550 119.914 -0.044 0.000 2.377 75 V HA -0.212 3.882 4.120 -0.044 0.000 0.254 75 V C -1.052 174.988 176.094 -0.090 0.000 1.060 75 V CA 0.477 62.742 62.300 -0.057 0.000 1.068 75 V CB -0.903 30.886 31.823 -0.057 0.000 1.113 75 V HN 0.323 8.372 8.190 -0.042 0.116 0.484 76 A N 8.579 131.354 122.820 -0.075 0.000 2.328 76 A HA 0.311 4.683 4.320 -0.123 -0.126 0.284 76 A C -1.289 176.235 177.584 -0.100 0.000 1.160 76 A CA -1.165 50.818 52.037 -0.090 0.000 0.818 76 A CB 1.060 20.031 19.000 -0.049 0.000 1.087 76 A HN -0.085 8.034 8.150 -0.052 0.000 0.504 77 L N 4.750 125.878 121.223 -0.158 0.000 2.289 77 L HA 0.230 4.528 4.340 -0.071 0.000 0.285 77 L C -0.358 176.501 176.870 -0.019 0.000 1.049 77 L CA -0.386 54.389 54.840 -0.110 0.000 0.804 77 L CB 2.059 43.986 42.059 -0.219 0.000 1.195 77 L HN 0.361 8.349 8.230 -0.227 0.106 0.428 78 G N 3.008 111.813 108.800 0.007 0.000 2.475 78 G HA2 -0.372 3.606 3.960 0.030 0.000 0.223 78 G HA3 -0.372 3.609 3.960 0.035 0.000 0.223 78 G C -0.141 174.765 174.900 0.011 0.000 1.201 78 G CA -0.278 44.836 45.100 0.023 0.000 0.962 78 G HN 0.214 8.506 8.290 0.003 0.000 0.586 79 G N 0.236 109.044 108.800 0.013 0.000 5.229 79 G HA2 -0.383 3.582 3.960 0.008 0.000 0.250 79 G HA3 -0.383 3.579 3.960 0.004 0.000 0.250 79 G C 0.560 175.465 174.900 0.008 0.000 1.380 79 G CA 1.157 46.262 45.100 0.008 0.000 0.933 79 G HN 0.156 8.457 8.290 0.019 0.000 0.731 80 S N 4.127 119.831 115.700 0.007 0.000 2.583 80 S HA 0.060 4.534 4.470 0.007 0.000 0.203 80 S C 1.766 176.372 174.600 0.010 0.000 0.952 80 S CA 0.261 58.465 58.200 0.007 0.000 0.887 80 S CB 1.459 64.662 63.200 0.005 0.000 0.857 80 S HN 0.190 8.460 8.310 0.005 0.043 0.611 81 G N 4.976 113.782 108.800 0.011 0.000 3.879 81 G HA2 -0.380 3.589 3.960 0.015 0.000 0.318 81 G HA3 -0.380 3.590 3.960 0.017 0.000 0.318 81 G C -0.666 174.241 174.900 0.012 0.000 1.344 81 G CA 0.607 45.715 45.100 0.014 0.000 1.024 81 G HN 0.431 8.726 8.290 0.009 0.000 0.681 82 S N 2.573 118.280 115.700 0.012 0.000 2.609 82 S HA 0.266 4.742 4.470 0.009 0.000 0.250 82 S C -0.247 174.358 174.600 0.009 0.000 1.112 82 S CA 0.239 58.446 58.200 0.011 0.000 1.102 82 S CB 0.455 63.662 63.200 0.011 0.000 1.124 82 S HN -0.121 8.197 8.310 0.013 0.000 0.460 83 G N 4.629 113.434 108.800 0.008 0.000 3.085 83 G HA2 0.319 4.284 3.960 0.008 0.000 0.264 83 G HA3 0.319 4.283 3.960 0.007 0.000 0.264 83 G C -1.680 173.224 174.900 0.006 0.000 1.206 83 G CA -0.396 44.708 45.100 0.007 0.000 0.809 83 G HN 0.162 8.457 8.290 0.007 0.000 0.592 84 S N -2.002 113.701 115.700 0.005 0.000 2.851 84 S HA 0.634 5.107 4.470 0.005 0.000 0.313 84 S C -0.961 173.641 174.600 0.004 0.000 1.163 84 S CA -0.651 57.551 58.200 0.005 0.000 0.850 84 S CB 2.609 65.812 63.200 0.005 0.000 1.245 84 S HN 0.429 8.742 8.310 0.006 0.000 0.558 85 T N -0.100 114.457 114.554 0.004 0.000 2.550 85 T HA 0.363 4.716 4.350 0.003 0.000 0.256 85 T C -1.481 173.221 174.700 0.003 0.000 0.866 85 T CA -0.922 61.180 62.100 0.003 0.000 1.163 85 T CB 1.283 70.153 68.868 0.003 0.000 1.460 85 T HN 0.523 8.766 8.240 0.004 0.000 0.498 86 S N 0.149 115.850 115.700 0.003 0.000 2.757 86 S HA 0.542 5.014 4.470 0.003 0.000 0.285 86 S C -2.040 172.562 174.600 0.003 0.000 1.196 86 S CA -0.595 57.607 58.200 0.003 0.000 0.856 86 S CB 2.746 65.948 63.200 0.003 0.000 1.212 86 S HN 0.444 8.756 8.310 0.003 0.000 0.516 87 L N -2.598 118.626 121.223 0.003 0.000 2.669 87 L HA 0.811 5.153 4.340 0.003 0.000 0.255 87 L C -1.574 175.298 176.870 0.003 0.000 1.123 87 L CA -0.876 53.965 54.840 0.003 0.000 0.941 87 L CB 1.979 44.040 42.059 0.003 0.000 1.552 87 L HN 0.915 9.146 8.230 0.003 0.000 0.394 88 R N -1.544 118.958 120.500 0.003 0.000 2.902 88 R HA 0.851 5.193 4.340 0.004 0.000 0.264 88 R C -2.048 174.254 176.300 0.004 0.000 1.059 88 R CA -0.265 55.838 56.100 0.004 0.000 0.935 88 R CB 1.659 31.961 30.300 0.004 0.000 1.325 88 R HN 0.810 9.082 8.270 0.003 0.000 0.438 89 E N -1.193 119.010 120.200 0.004 0.000 2.427 89 E HA 0.309 4.661 4.350 0.005 0.000 0.279 89 E C -2.067 174.536 176.600 0.006 0.000 1.120 89 E CA -1.221 55.182 56.400 0.005 0.000 0.869 89 E CB 2.517 32.220 29.700 0.005 0.000 1.393 89 E HN 0.593 8.956 8.360 0.005 0.000 0.443 90 K N -0.371 120.033 120.400 0.006 0.000 2.197 90 K HA 0.460 4.785 4.320 0.008 0.000 0.247 90 K C -0.949 175.656 176.600 0.009 0.000 1.077 90 K CA -0.892 55.400 56.287 0.008 0.000 0.882 90 K CB 2.758 35.263 32.500 0.008 0.000 1.396 90 K HN 0.446 8.699 8.250 0.006 0.000 0.482 91 I N -0.757 119.819 120.570 0.010 0.000 3.790 91 I HA 0.057 4.233 4.170 0.010 0.000 0.305 91 I C 1.017 177.141 176.117 0.012 0.000 1.253 91 I CA 1.082 62.388 61.300 0.011 0.000 1.355 91 I CB 0.603 38.611 38.000 0.013 0.000 1.137 91 I HN 0.152 8.369 8.210 0.011 0.000 0.435 92 K N -1.319 119.089 120.400 0.013 0.000 8.070 92 K HA -0.499 3.828 4.320 0.012 0.000 0.487 92 K C 1.191 177.801 176.600 0.017 0.000 0.363 92 K CA 2.818 59.113 56.287 0.013 0.000 1.957 92 K CB -1.999 30.508 32.500 0.011 0.000 0.676 92 K HN 0.088 8.345 8.250 0.013 0.000 0.908 93 Q N 0.066 119.877 119.800 0.018 0.000 2.268 93 Q HA -0.259 4.094 4.340 0.022 0.000 0.210 93 Q C 1.786 177.804 176.000 0.030 0.000 0.988 93 Q CA 2.877 58.694 55.803 0.022 0.000 0.883 93 Q CB -0.066 28.683 28.738 0.019 0.000 0.911 93 Q HN 0.007 8.206 8.270 0.015 0.080 0.430 94 A N -1.554 121.284 122.820 0.030 0.000 1.986 94 A HA -0.231 4.116 4.320 0.045 0.000 0.220 94 A C 1.903 179.515 177.584 0.046 0.000 1.171 94 A CA 2.738 54.798 52.037 0.039 0.000 0.640 94 A CB -1.352 17.668 19.000 0.032 0.000 0.811 94 A HN 0.329 8.460 8.150 0.024 0.034 0.451 95 V N -3.241 116.693 119.914 0.034 0.000 2.546 95 V HA -0.397 3.738 4.120 0.024 0.000 0.254 95 V C 1.826 177.947 176.094 0.044 0.000 1.076 95 V CA 2.087 64.405 62.300 0.030 0.000 1.087 95 V CB -1.151 30.683 31.823 0.019 0.000 0.674 95 V HN 0.020 8.079 8.190 0.028 0.148 0.470 96 G N -0.632 108.202 108.800 0.057 0.000 2.485 96 G HA2 -0.343 3.657 3.960 0.067 0.000 0.221 96 G HA3 -0.343 3.663 3.960 0.077 0.000 0.221 96 G C 0.744 175.729 174.900 0.141 0.000 1.115 96 G CA 2.368 47.517 45.100 0.081 0.000 0.751 96 G HN 0.334 8.494 8.290 0.049 0.160 0.567 97 V N -2.242 117.767 119.914 0.159 0.000 2.490 97 V HA -0.363 4.073 4.120 0.527 0.000 0.250 97 V C 1.066 177.221 176.094 0.102 0.000 1.061 97 V CA 2.442 64.912 62.300 0.283 0.000 1.064 97 V CB -0.499 31.462 31.823 0.230 0.000 0.670 97 V HN -0.273 7.837 8.190 0.115 0.148 0.461 98 D N -0.733 119.674 120.400 0.011 0.000 2.312 98 D HA -0.201 4.339 4.640 -0.166 0.000 0.211 98 D C 1.073 177.316 176.300 -0.095 0.000 0.964 98 D CA 2.913 56.861 54.000 -0.085 0.000 0.877 98 D CB 0.501 41.272 40.800 -0.047 0.000 0.924 98 D HN -0.249 7.999 8.370 0.041 0.146 0.515 99 L N 0.292 121.515 121.223 -0.000 0.000 2.023 99 L HA -0.152 4.186 4.340 -0.002 0.000 0.205 99 L C 1.680 178.577 176.870 0.045 0.000 1.073 99 L CA 2.601 57.459 54.840 0.029 0.000 0.745 99 L CB 0.128 42.235 42.059 0.079 0.000 0.900 99 L HN -0.537 7.550 8.230 0.054 0.175 0.435 100 W N -1.889 119.411 121.300 -0.000 0.000 2.467 100 W HA -0.170 4.490 4.660 -0.000 0.000 0.275 100 W C 0.292 176.811 176.519 -0.000 0.000 1.239 100 W CA -0.143 57.202 57.345 -0.000 0.000 1.266 100 W CB -0.051 29.409 29.460 0.000 0.000 1.112 100 W HN -0.551 7.813 8.180 0.307 0.000 0.576 101 K N 0.000 119.730 120.400 -1.117 0.000 2.780 101 K HA 0.000 3.198 4.320 -1.870 0.000 0.191 101 K CA 0.000 55.576 56.287 -1.186 0.000 0.838 101 K CB 0.000 32.002 32.500 -0.829 0.000 1.064 101 K HN 0.000 7.731 8.250 -0.823 0.025 0.543