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 1y9x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSSGTPTPSN VVLIGKKPVM NYVLAALTLL NQGVSEIVIK ARGRAISKAV DATA SEQUENCE DTVEIVRNRF LADKIEIKEI RVGSQVVTSQ DGRQSRVSTI EIAIRKK 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 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 3.086 118.787 115.700 0.000 0.000 2.960 2 S HA 0.217 4.687 4.470 0.000 0.000 0.256 2 S C 0.094 174.694 174.600 0.000 0.000 1.017 2 S CA -0.572 57.628 58.200 0.000 0.000 1.144 2 S CB 0.975 64.176 63.200 0.000 0.000 1.109 2 S HN 0.145 8.455 8.310 0.000 0.000 0.638 3 S N 2.896 118.597 115.700 0.000 0.000 2.311 3 S HA -0.040 4.430 4.470 0.000 0.000 0.209 3 S C 0.518 175.118 174.600 0.000 0.000 1.029 3 S CA 0.957 59.157 58.200 0.000 0.000 0.968 3 S CB 0.998 64.198 63.200 -0.000 0.000 0.946 3 S HN -0.278 8.032 8.310 0.000 0.000 0.450 4 G N 2.221 111.021 108.800 0.000 0.000 2.897 4 G HA2 -0.251 3.710 3.960 0.001 0.000 0.436 4 G HA3 -0.251 3.709 3.960 0.000 0.000 0.436 4 G C -1.332 173.568 174.900 0.000 0.000 1.079 4 G CA -0.169 44.931 45.100 0.000 0.000 1.090 4 G HN 0.032 8.322 8.290 0.000 0.000 0.480 5 T N 1.504 116.058 114.554 0.001 0.000 2.794 5 T HA 0.311 4.662 4.350 0.000 0.000 0.280 5 T C -1.113 173.587 174.700 0.001 0.000 0.987 5 T CA -3.670 58.431 62.100 0.001 0.000 0.993 5 T CB 1.374 70.242 68.868 0.001 0.000 0.939 5 T HN -0.274 7.966 8.240 0.001 0.000 0.449 6 P HA 0.061 4.482 4.420 0.002 0.000 0.225 6 P C -0.728 176.573 177.300 0.003 0.000 1.156 6 P CA 0.562 63.663 63.100 0.002 0.000 0.787 6 P CB 0.204 31.905 31.700 0.002 0.000 0.802 7 T N 2.426 116.981 114.554 0.003 0.000 2.761 7 T HA 0.192 4.545 4.350 0.005 0.000 0.296 7 T C -1.794 172.908 174.700 0.005 0.000 0.934 7 T CA -1.776 60.327 62.100 0.004 0.000 1.091 7 T CB 0.169 69.039 68.868 0.003 0.000 0.896 7 T HN -0.445 7.755 8.240 0.002 0.042 0.515 8 P HA 0.126 4.549 4.420 0.005 0.000 0.268 8 P C -0.852 176.452 177.300 0.007 0.000 1.205 8 P CA 0.209 63.313 63.100 0.007 0.000 0.771 8 P CB 0.684 32.389 31.700 0.009 0.000 0.858 9 S N 1.852 117.555 115.700 0.005 0.000 2.460 9 S HA -0.023 4.449 4.470 0.004 0.000 0.226 9 S C 0.397 175.000 174.600 0.005 0.000 1.057 9 S CA 1.206 59.408 58.200 0.004 0.000 0.948 9 S CB 0.568 63.769 63.200 0.002 0.000 0.822 9 S HN 0.401 8.714 8.310 0.004 0.000 0.512 10 N N -2.209 116.493 118.700 0.004 0.000 2.205 10 N HA 0.101 4.843 4.740 0.003 0.000 0.201 10 N C -1.552 173.960 175.510 0.003 0.000 1.128 10 N CA 0.049 53.100 53.050 0.003 0.000 0.867 10 N CB 0.803 39.291 38.487 0.001 0.000 0.996 10 N HN -0.035 8.347 8.380 0.003 0.000 0.503 11 V N -6.449 113.468 119.914 0.005 0.000 2.540 11 V HA 1.023 5.377 4.120 0.000 -0.234 0.302 11 V C -1.457 174.644 176.094 0.012 0.000 1.035 11 V CA -2.599 59.703 62.300 0.004 0.000 0.873 11 V CB 2.941 34.764 31.823 0.000 0.000 0.992 11 V HN -0.767 7.377 8.190 0.007 0.050 0.428 12 V N 0.956 120.876 119.914 0.010 0.000 2.864 12 V HA 0.556 4.702 4.120 0.042 0.000 0.314 12 V C -2.547 173.547 176.094 -0.001 0.000 1.073 12 V CA -2.457 59.860 62.300 0.029 0.000 0.956 12 V CB 3.831 35.693 31.823 0.066 0.000 1.023 12 V HN 0.551 8.740 8.190 -0.001 0.000 0.435 13 L N 4.103 125.338 121.223 0.020 0.000 2.333 13 L HA 0.796 5.323 4.340 -0.045 -0.214 0.280 13 L C -0.681 176.168 176.870 -0.036 0.000 1.004 13 L CA -1.853 52.979 54.840 -0.013 0.000 0.820 13 L CB 2.977 45.044 42.059 0.013 0.000 1.247 13 L HN 0.148 8.419 8.230 0.068 0.000 0.416 14 I N 6.646 127.120 120.570 -0.161 0.000 2.379 14 I HA 0.102 3.954 4.170 -0.531 0.000 0.290 14 I C -0.629 175.457 176.117 -0.052 0.000 1.063 14 I CA -1.393 59.733 61.300 -0.291 0.000 1.351 14 I CB -1.681 36.089 38.000 -0.384 0.000 1.410 14 I HN 0.137 8.261 8.210 -0.144 0.000 0.505 15 G N 6.567 115.432 108.800 0.109 0.000 3.345 15 G HA2 0.261 4.252 3.960 0.051 0.000 0.202 15 G HA3 0.261 4.297 3.960 0.126 0.000 0.202 15 G C -0.958 174.009 174.900 0.112 0.000 1.740 15 G CA -0.279 44.885 45.100 0.106 0.000 0.806 15 G HN 0.429 8.904 8.290 0.308 0.000 0.718 16 K N -0.540 119.931 120.400 0.118 0.000 2.455 16 K HA 0.305 4.674 4.320 0.081 0.000 0.206 16 K C -0.037 176.623 176.600 0.099 0.000 1.027 16 K CA -0.850 55.489 56.287 0.088 0.000 1.113 16 K CB -0.152 32.377 32.500 0.048 0.000 0.850 16 K HN 0.031 8.350 8.250 0.116 0.000 0.503 17 K N 1.344 121.840 120.400 0.159 0.000 2.185 17 K HA 0.236 4.557 4.320 0.001 0.000 0.271 17 K C -2.040 174.625 176.600 0.108 0.000 1.013 17 K CA -2.691 53.623 56.287 0.044 0.000 0.943 17 K CB -0.926 31.447 32.500 -0.212 0.000 0.998 17 K HN -0.812 7.532 8.250 0.271 0.068 0.468 18 P HA -0.016 4.444 4.420 0.067 0.000 0.266 18 P C 0.902 178.251 177.300 0.081 0.000 1.195 18 P CA -0.338 62.787 63.100 0.041 0.000 0.768 18 P CB 0.707 32.403 31.700 -0.006 0.000 0.838 19 V N 4.391 124.391 119.914 0.144 0.000 2.469 19 V HA -0.525 3.850 4.120 0.424 0.000 0.251 19 V C 1.520 177.692 176.094 0.131 0.000 1.064 19 V CA 3.651 66.077 62.300 0.211 0.000 1.066 19 V CB 0.319 32.214 31.823 0.121 0.000 0.667 19 V HN 0.435 8.689 8.190 0.107 0.000 0.461 20 M N -3.490 116.138 119.600 0.045 0.000 2.279 20 M HA -0.312 4.184 4.480 0.026 0.000 0.264 20 M C 1.440 177.718 176.300 -0.036 0.000 1.062 20 M CA 3.176 58.481 55.300 0.009 0.000 1.099 20 M CB -1.214 31.384 32.600 -0.003 0.000 1.394 20 M HN -0.255 8.021 8.290 0.039 0.038 0.426 21 N N -0.493 118.138 118.700 -0.115 0.000 2.216 21 N HA -0.273 4.372 4.740 -0.159 0.000 0.183 21 N C 2.179 177.542 175.510 -0.245 0.000 1.017 21 N CA 2.784 55.693 53.050 -0.235 0.000 0.861 21 N CB 0.582 38.833 38.487 -0.393 0.000 0.986 21 N HN -0.210 7.959 8.380 -0.109 0.146 0.428 22 Y N -0.857 119.432 120.300 -0.018 0.000 2.286 22 Y HA -0.209 4.328 4.550 -0.022 0.000 0.293 22 Y C 2.211 178.094 175.900 -0.028 0.000 1.124 22 Y CA 3.053 61.141 58.100 -0.020 0.000 1.178 22 Y CB 0.100 38.552 38.460 -0.015 0.000 1.010 22 Y HN -0.568 7.573 8.280 -0.058 0.104 0.536 23 V N -0.088 119.895 119.914 0.116 0.000 2.255 23 V HA -0.449 3.703 4.120 0.052 0.000 0.247 23 V C 2.064 178.150 176.094 -0.013 0.000 1.051 23 V CA 4.275 66.603 62.300 0.046 0.000 1.018 23 V CB -0.791 31.054 31.823 0.037 0.000 0.641 23 V HN -0.016 8.250 8.190 0.128 0.000 0.445 24 L N -1.947 119.256 121.223 -0.032 0.000 2.201 24 L HA -0.281 3.997 4.340 -0.104 0.000 0.212 24 L C 1.911 178.739 176.870 -0.070 0.000 1.105 24 L CA 2.876 57.673 54.840 -0.070 0.000 0.775 24 L CB -1.528 40.493 42.059 -0.063 0.000 0.913 24 L HN -0.515 7.702 8.230 -0.022 0.000 0.440 25 A N -0.018 122.777 122.820 -0.041 0.000 1.873 25 A HA -0.364 3.930 4.320 -0.043 0.000 0.215 25 A C 1.577 179.148 177.584 -0.023 0.000 1.186 25 A CA 3.081 55.102 52.037 -0.028 0.000 0.616 25 A CB -1.217 17.782 19.000 -0.001 0.000 0.823 25 A HN -0.498 7.517 8.150 -0.028 0.119 0.442 26 A N -1.947 120.868 122.820 -0.009 0.000 1.933 26 A HA -0.375 3.941 4.320 -0.007 0.000 0.218 26 A C 1.859 179.402 177.584 -0.068 0.000 1.175 26 A CA 2.961 54.987 52.037 -0.020 0.000 0.628 26 A CB -0.428 18.571 19.000 -0.002 0.000 0.814 26 A HN -0.227 7.931 8.150 0.013 0.000 0.444 27 L N -3.330 117.820 121.223 -0.122 0.000 2.093 27 L HA -0.405 3.797 4.340 -0.230 0.000 0.208 27 L C 2.345 179.109 176.870 -0.177 0.000 1.085 27 L CA 2.912 57.614 54.840 -0.229 0.000 0.755 27 L CB -0.366 41.454 42.059 -0.398 0.000 0.904 27 L HN -0.416 7.739 8.230 -0.107 0.011 0.435 28 T N 0.766 115.247 114.554 -0.123 0.000 2.821 28 T HA -0.330 3.965 4.350 -0.092 0.000 0.267 28 T C 1.820 176.487 174.700 -0.056 0.000 1.046 28 T CA 4.957 67.007 62.100 -0.084 0.000 1.139 28 T CB -0.235 68.595 68.868 -0.062 0.000 0.871 28 T HN -0.313 7.780 8.240 -0.112 0.081 0.454 29 L N -0.027 121.169 121.223 -0.046 0.000 2.083 29 L HA -0.336 3.991 4.340 -0.021 0.000 0.209 29 L C 1.526 178.381 176.870 -0.025 0.000 1.083 29 L CA 2.909 57.733 54.840 -0.027 0.000 0.752 29 L CB -0.739 41.310 42.059 -0.016 0.000 0.899 29 L HN -0.301 7.796 8.230 -0.050 0.103 0.433 30 L N -0.119 121.083 121.223 -0.036 0.000 2.017 30 L HA -0.258 4.320 4.340 -0.010 -0.244 0.208 30 L C 1.362 178.223 176.870 -0.014 0.000 1.073 30 L CA 3.005 57.832 54.840 -0.022 0.000 0.745 30 L CB -0.450 41.592 42.059 -0.027 0.000 0.894 30 L HN -0.455 7.731 8.230 -0.053 0.012 0.432 31 N N -3.777 114.908 118.700 -0.026 0.000 2.461 31 N HA -0.152 4.589 4.740 0.002 0.000 0.188 31 N C 0.870 176.374 175.510 -0.010 0.000 1.134 31 N CA 1.835 54.878 53.050 -0.012 0.000 0.878 31 N CB 0.074 38.551 38.487 -0.017 0.000 0.972 31 N HN -0.662 7.688 8.380 -0.049 0.000 0.456 32 Q N -1.614 118.177 119.800 -0.014 0.000 2.339 32 Q HA 0.076 4.411 4.340 -0.009 0.000 0.205 32 Q C 0.686 176.684 176.000 -0.005 0.000 0.925 32 Q CA 0.756 56.553 55.803 -0.010 0.000 0.898 32 Q CB 1.029 29.759 28.738 -0.013 0.000 1.013 32 Q HN -0.592 7.449 8.270 -0.019 0.219 0.504 33 G N -2.462 106.336 108.800 -0.003 0.000 2.370 33 G HA2 -0.175 3.786 3.960 0.002 0.000 0.174 33 G HA3 -0.175 3.785 3.960 0.000 0.000 0.174 33 G C -1.016 173.884 174.900 0.000 0.000 1.002 33 G CA -0.336 44.764 45.100 0.000 0.000 0.730 33 G HN -0.382 7.803 8.290 -0.006 0.102 0.497 34 V N 2.684 122.597 119.914 -0.002 0.000 2.328 34 V HA 0.318 4.438 4.120 0.001 0.000 0.278 34 V C -0.635 175.459 176.094 0.000 0.000 1.021 34 V CA -0.932 61.367 62.300 -0.001 0.000 0.838 34 V CB 0.442 32.264 31.823 -0.002 0.000 0.999 34 V HN 0.033 8.220 8.190 -0.005 0.000 0.447 35 S N 6.729 122.431 115.700 0.003 0.000 2.439 35 S HA -0.108 4.367 4.470 0.007 0.000 0.224 35 S C -0.291 174.312 174.600 0.006 0.000 1.029 35 S CA 1.687 59.891 58.200 0.006 0.000 0.946 35 S CB 0.741 63.946 63.200 0.009 0.000 0.797 35 S HN 0.474 8.786 8.310 0.004 0.000 0.504 36 E N 0.815 121.017 120.200 0.004 0.000 2.129 36 E HA 0.692 5.240 4.350 0.004 -0.196 0.268 36 E C -1.114 175.487 176.600 0.001 0.000 0.900 36 E CA -1.421 54.981 56.400 0.003 0.000 0.755 36 E CB 2.058 31.760 29.700 0.003 0.000 1.117 36 E HN -0.551 7.811 8.360 0.003 0.000 0.410 37 I N -0.045 120.526 120.570 0.001 0.000 2.689 37 I HA 0.437 4.705 4.170 0.000 -0.098 0.299 37 I C -2.511 173.604 176.117 -0.003 0.000 1.059 37 I CA -2.965 58.335 61.300 -0.000 0.000 1.055 37 I CB 2.761 40.761 38.000 0.001 0.000 1.243 37 I HN 0.168 8.379 8.210 0.001 0.000 0.425 38 V N 3.975 123.886 119.914 -0.005 0.000 2.378 38 V HA 0.620 4.962 4.120 -0.011 -0.229 0.288 38 V C -1.049 175.035 176.094 -0.017 0.000 1.016 38 V CA -1.532 60.762 62.300 -0.010 0.000 0.840 38 V CB 1.764 33.582 31.823 -0.009 0.000 0.994 38 V HN 0.842 9.030 8.190 -0.003 0.000 0.431 39 I N 8.631 129.184 120.570 -0.028 0.000 2.315 39 I HA 0.146 4.288 4.170 -0.047 0.000 0.291 39 I C -1.208 174.875 176.117 -0.057 0.000 1.006 39 I CA -0.406 60.864 61.300 -0.051 0.000 1.265 39 I CB 0.542 38.499 38.000 -0.071 0.000 1.387 39 I HN 0.765 8.960 8.210 -0.026 0.000 0.475 40 K N 7.243 127.606 120.400 -0.061 0.000 2.292 40 K HA 1.046 5.550 4.320 -0.049 -0.213 0.257 40 K C -1.543 175.013 176.600 -0.074 0.000 0.940 40 K CA -1.801 54.453 56.287 -0.054 0.000 0.811 40 K CB 2.708 35.187 32.500 -0.034 0.000 1.120 40 K HN 0.634 8.846 8.250 -0.062 0.000 0.428 41 A N 3.204 125.983 122.820 -0.068 0.000 2.532 41 A HA 0.513 4.785 4.320 -0.080 0.000 0.290 41 A C -2.965 174.590 177.584 -0.048 0.000 1.143 41 A CA -1.505 50.487 52.037 -0.075 0.000 0.728 41 A CB 3.713 22.654 19.000 -0.098 0.000 1.317 41 A HN 0.689 8.806 8.150 -0.055 0.000 0.414 42 R N -2.466 118.009 120.500 -0.042 0.000 2.629 42 R HA 0.865 5.324 4.340 -0.028 -0.135 0.266 42 R C 1.048 177.334 176.300 -0.023 0.000 1.051 42 R CA -2.039 54.044 56.100 -0.028 0.000 0.895 42 R CB 2.157 32.444 30.300 -0.021 0.000 1.246 42 R HN 0.198 8.438 8.270 -0.049 0.000 0.459 43 G N 3.834 112.623 108.800 -0.018 0.000 2.574 43 G HA2 -0.440 3.513 3.960 -0.011 0.000 0.301 43 G HA3 -0.440 3.513 3.960 -0.011 0.000 0.301 43 G C 0.379 175.270 174.900 -0.015 0.000 1.166 43 G CA 1.303 46.395 45.100 -0.014 0.000 0.971 43 G HN 0.712 8.992 8.290 -0.017 0.000 0.542 44 R N 4.317 124.810 120.500 -0.013 0.000 2.310 44 R HA 0.090 4.424 4.340 -0.011 0.000 0.202 44 R C 1.008 177.297 176.300 -0.017 0.000 0.933 44 R CA 0.710 56.803 56.100 -0.011 0.000 1.054 44 R CB -0.248 30.049 30.300 -0.005 0.000 0.985 44 R HN 0.281 8.545 8.270 -0.010 0.000 0.489 45 A N 0.181 122.985 122.820 -0.026 0.000 2.208 45 A HA 0.034 4.332 4.320 -0.036 0.000 0.209 45 A C 0.176 177.725 177.584 -0.059 0.000 1.161 45 A CA 1.133 53.144 52.037 -0.044 0.000 0.782 45 A CB -0.225 18.743 19.000 -0.054 0.000 0.816 45 A HN -0.336 7.731 8.150 -0.024 0.068 0.477 46 I N -1.587 118.957 120.570 -0.044 0.000 2.264 46 I HA -0.547 3.591 4.170 -0.053 0.000 0.248 46 I C 1.116 177.209 176.117 -0.041 0.000 1.111 46 I CA 3.584 64.859 61.300 -0.043 0.000 1.382 46 I CB -0.267 37.715 38.000 -0.029 0.000 1.060 46 I HN -0.580 7.545 8.210 -0.033 0.065 0.418 47 S N -1.226 114.455 115.700 -0.031 0.000 2.382 47 S HA -0.285 4.173 4.470 -0.019 0.000 0.228 47 S C 1.598 176.181 174.600 -0.029 0.000 1.027 47 S CA 3.299 61.486 58.200 -0.023 0.000 0.991 47 S CB -0.429 62.764 63.200 -0.013 0.000 0.823 47 S HN -0.285 7.988 8.310 -0.028 0.020 0.469 48 K N 0.712 121.085 120.400 -0.045 0.000 2.167 48 K HA -0.177 4.129 4.320 -0.024 0.000 0.203 48 K C 2.015 178.560 176.600 -0.092 0.000 1.052 48 K CA 2.664 58.916 56.287 -0.057 0.000 0.956 48 K CB -0.097 32.358 32.500 -0.076 0.000 0.735 48 K HN -0.610 7.492 8.250 -0.050 0.118 0.451 49 A N 0.789 123.542 122.820 -0.112 0.000 1.883 49 A HA -0.198 4.027 4.320 -0.159 0.000 0.217 49 A C 1.928 179.474 177.584 -0.064 0.000 1.186 49 A CA 3.281 55.250 52.037 -0.113 0.000 0.624 49 A CB -0.873 18.067 19.000 -0.101 0.000 0.822 49 A HN -0.362 7.645 8.150 -0.103 0.081 0.444 50 V N -1.771 118.117 119.914 -0.043 0.000 2.379 50 V HA -0.362 3.744 4.120 -0.023 0.000 0.245 50 V C 0.910 176.996 176.094 -0.013 0.000 1.044 50 V CA 3.152 65.438 62.300 -0.024 0.000 1.036 50 V CB -0.452 31.361 31.823 -0.017 0.000 0.664 50 V HN -0.534 7.629 8.190 -0.045 0.000 0.453 51 D N -1.005 119.388 120.400 -0.012 0.000 2.123 51 D HA -0.279 4.364 4.640 0.006 0.000 0.196 51 D C 2.206 178.513 176.300 0.011 0.000 0.992 51 D CA 3.634 57.635 54.000 0.003 0.000 0.833 51 D CB 0.006 40.810 40.800 0.007 0.000 0.954 51 D HN -0.283 8.075 8.370 -0.020 0.000 0.455 52 T N 1.435 115.991 114.554 0.005 0.000 2.674 52 T HA -0.273 4.104 4.350 0.045 0.000 0.265 52 T C 1.983 176.694 174.700 0.018 0.000 1.039 52 T CA 5.015 67.128 62.100 0.022 0.000 1.150 52 T CB -0.046 68.828 68.868 0.010 0.000 0.864 52 T HN 0.077 8.194 8.240 -0.016 0.114 0.427 53 V N -1.220 118.696 119.914 0.002 0.000 2.515 53 V HA -0.281 3.846 4.120 0.012 0.000 0.250 53 V C 1.483 177.585 176.094 0.014 0.000 1.058 53 V CA 3.806 66.110 62.300 0.007 0.000 1.064 53 V CB -1.229 30.593 31.823 -0.003 0.000 0.675 53 V HN -0.574 7.609 8.190 -0.011 0.000 0.461 54 E N 1.004 121.211 120.200 0.013 0.000 2.072 54 E HA -0.318 4.041 4.350 0.015 0.000 0.191 54 E C 2.542 179.158 176.600 0.026 0.000 0.985 54 E CA 3.134 59.544 56.400 0.016 0.000 0.801 54 E CB 0.037 29.744 29.700 0.012 0.000 0.750 54 E HN -0.168 8.181 8.360 0.008 0.016 0.452 55 I N -0.633 119.954 120.570 0.029 0.000 2.179 55 I HA -0.427 3.766 4.170 0.038 0.000 0.242 55 I C 2.643 178.791 176.117 0.052 0.000 1.088 55 I CA 3.795 65.118 61.300 0.039 0.000 1.357 55 I CB -0.008 38.017 38.000 0.041 0.000 1.051 55 I HN -0.447 7.779 8.210 0.026 0.000 0.409 56 V N -0.284 119.658 119.914 0.047 0.000 2.490 56 V HA -0.436 3.728 4.120 0.072 0.000 0.250 56 V C 1.270 177.408 176.094 0.073 0.000 1.061 56 V CA 3.808 66.142 62.300 0.057 0.000 1.064 56 V CB -1.013 30.829 31.823 0.032 0.000 0.670 56 V HN -0.112 8.101 8.190 0.037 0.000 0.461 57 R N -5.815 114.716 120.500 0.052 0.000 2.297 57 R HA 0.098 4.646 4.340 0.058 -0.174 0.197 57 R C 0.313 176.641 176.300 0.045 0.000 0.943 57 R CA 1.177 57.306 56.100 0.048 0.000 1.038 57 R CB -0.374 29.945 30.300 0.031 0.000 0.957 57 R HN -0.323 7.949 8.270 0.041 0.023 0.484 58 N N -1.614 117.114 118.700 0.048 0.000 2.238 58 N HA 0.074 4.833 4.740 0.032 0.000 0.235 58 N C -0.738 174.800 175.510 0.046 0.000 1.209 58 N CA 0.414 53.487 53.050 0.038 0.000 0.879 58 N CB 1.039 39.543 38.487 0.028 0.000 1.136 58 N HN -0.263 7.971 8.380 0.052 0.177 0.517 59 R N -0.676 119.868 120.500 0.073 0.000 3.609 59 R HA 0.072 4.444 4.340 0.055 0.000 0.149 59 R C 0.202 176.569 176.300 0.111 0.000 0.948 59 R CA 0.646 56.800 56.100 0.090 0.000 1.014 59 R CB 0.803 31.173 30.300 0.117 0.000 1.404 59 R HN -0.588 7.666 8.270 0.087 0.067 0.493 60 F N -0.716 119.238 119.950 0.007 0.000 2.220 60 F HA -0.067 4.464 4.527 0.006 0.000 0.290 60 F C 0.254 176.057 175.800 0.006 0.000 1.080 60 F CA 2.236 60.240 58.000 0.007 0.000 1.318 60 F CB 1.934 40.938 39.000 0.008 0.000 1.063 60 F HN -0.498 7.965 8.300 0.272 0.000 0.498 61 L N -2.570 118.771 121.223 0.196 0.000 2.406 61 L HA 0.263 4.628 4.340 0.042 0.000 0.270 61 L C -1.566 175.344 176.870 0.067 0.000 0.982 61 L CA -0.637 54.263 54.840 0.100 0.000 0.843 61 L CB 1.452 43.585 42.059 0.124 0.000 1.225 61 L HN -0.696 7.674 8.230 0.233 0.000 0.412 62 A N 5.400 128.241 122.820 0.034 0.000 1.963 62 A HA 0.259 4.831 4.320 0.034 -0.232 0.211 62 A C 2.159 179.755 177.584 0.019 0.000 1.380 62 A CA 1.441 53.494 52.037 0.026 0.000 0.690 62 A CB -0.037 18.972 19.000 0.015 0.000 1.060 62 A HN 0.418 8.578 8.150 0.017 0.000 0.498 63 D N -2.235 118.172 120.400 0.011 0.000 2.144 63 D HA -0.208 4.436 4.640 0.008 0.000 0.199 63 D C 0.756 177.063 176.300 0.012 0.000 0.984 63 D CA 2.321 56.326 54.000 0.009 0.000 0.834 63 D CB -0.144 40.657 40.800 0.002 0.000 0.955 63 D HN 0.138 8.511 8.370 0.006 0.000 0.465 64 K N -3.572 116.838 120.400 0.017 0.000 2.361 64 K HA -0.052 4.277 4.320 0.016 0.000 0.196 64 K C -0.517 176.098 176.600 0.026 0.000 1.039 64 K CA -0.320 55.979 56.287 0.021 0.000 1.001 64 K CB 0.176 32.690 32.500 0.024 0.000 0.795 64 K HN -0.237 7.995 8.250 0.018 0.029 0.495 65 I N -0.670 119.918 120.570 0.030 0.000 2.581 65 I HA -0.037 4.152 4.170 0.032 0.000 0.288 65 I C -0.725 175.405 176.117 0.021 0.000 1.047 65 I CA -0.239 61.080 61.300 0.031 0.000 1.374 65 I CB 1.316 39.339 38.000 0.039 0.000 1.423 65 I HN -0.807 7.267 8.210 0.030 0.154 0.549 66 E N 7.295 127.506 120.200 0.018 0.000 2.340 66 E HA 0.302 4.659 4.350 0.012 0.000 0.273 66 E C -2.100 174.506 176.600 0.011 0.000 0.891 66 E CA -1.817 54.591 56.400 0.013 0.000 0.757 66 E CB 4.443 34.150 29.700 0.012 0.000 1.231 66 E HN 0.481 8.853 8.360 0.020 0.000 0.439 67 I N 3.781 124.356 120.570 0.008 0.000 2.440 67 I HA -0.001 4.173 4.170 0.006 0.000 0.294 67 I C -1.578 174.541 176.117 0.004 0.000 0.995 67 I CA -0.702 60.601 61.300 0.005 0.000 1.306 67 I CB 1.172 39.174 38.000 0.004 0.000 1.407 67 I HN 0.313 8.527 8.210 0.008 0.000 0.501 68 K N 7.682 128.084 120.400 0.002 0.000 2.225 68 K HA 0.101 4.422 4.320 0.002 0.000 0.204 68 K C -0.035 176.565 176.600 -0.000 0.000 1.047 68 K CA 0.752 57.040 56.287 0.001 0.000 0.970 68 K CB 1.869 34.370 32.500 0.001 0.000 0.939 68 K HN 0.533 8.784 8.250 0.002 0.000 0.472 69 E N -2.815 117.384 120.200 -0.002 0.000 2.388 69 E HA 0.120 4.469 4.350 -0.002 0.000 0.281 69 E C -2.565 174.032 176.600 -0.005 0.000 1.046 69 E CA -0.350 56.048 56.400 -0.003 0.000 0.825 69 E CB 3.377 33.075 29.700 -0.003 0.000 1.243 69 E HN -0.594 7.764 8.360 -0.002 0.000 0.438 70 I N -0.725 119.842 120.570 -0.006 0.000 2.500 70 I HA 0.816 5.162 4.170 -0.010 -0.182 0.286 70 I C -1.286 174.826 176.117 -0.008 0.000 1.063 70 I CA -1.327 59.968 61.300 -0.008 0.000 1.062 70 I CB 2.416 40.411 38.000 -0.008 0.000 1.223 70 I HN 0.110 8.318 8.210 -0.005 0.000 0.435 71 R N 6.930 127.424 120.500 -0.010 0.000 2.575 71 R HA 0.403 4.738 4.340 -0.008 0.000 0.293 71 R C -2.131 174.162 176.300 -0.011 0.000 0.983 71 R CA -1.156 54.938 56.100 -0.009 0.000 0.887 71 R CB 3.480 33.775 30.300 -0.008 0.000 1.184 71 R HN 0.133 8.396 8.270 -0.012 0.000 0.445 72 V N 2.326 122.234 119.914 -0.010 0.000 2.604 72 V HA 0.958 5.259 4.120 -0.013 -0.189 0.305 72 V C 0.230 176.318 176.094 -0.009 0.000 1.043 72 V CA -1.808 60.485 62.300 -0.011 0.000 0.888 72 V CB 2.079 33.895 31.823 -0.011 0.000 0.995 72 V HN 0.338 8.522 8.190 -0.009 0.000 0.429 73 G N 5.846 114.640 108.800 -0.010 0.000 2.489 73 G HA2 0.132 4.088 3.960 -0.007 0.000 0.291 73 G HA3 0.132 4.088 3.960 -0.007 0.000 0.291 73 G C -2.790 172.105 174.900 -0.008 0.000 1.487 73 G CA 0.157 45.252 45.100 -0.008 0.000 0.795 73 G HN 0.655 8.938 8.290 -0.011 0.000 0.513 74 S N 0.098 115.794 115.700 -0.007 0.000 2.474 74 S HA 0.113 4.771 4.470 -0.008 -0.193 0.276 74 S C -0.369 174.227 174.600 -0.006 0.000 1.227 74 S CA -0.344 57.852 58.200 -0.007 0.000 1.050 74 S CB 1.054 64.250 63.200 -0.006 0.000 0.939 74 S HN 0.117 8.424 8.310 -0.006 0.000 0.490 75 Q N 6.512 126.308 119.800 -0.007 0.000 2.235 75 Q HA 0.316 4.653 4.340 -0.005 0.000 0.256 75 Q C -1.575 174.422 176.000 -0.005 0.000 0.951 75 Q CA -1.456 54.344 55.803 -0.006 0.000 0.890 75 Q CB 3.395 32.129 28.738 -0.007 0.000 1.279 75 Q HN 0.538 8.706 8.270 -0.007 0.098 0.444 76 V N 6.115 126.027 119.914 -0.004 0.000 2.353 76 V HA 0.135 4.396 4.120 -0.003 -0.143 0.264 76 V C -0.215 175.877 176.094 -0.003 0.000 1.049 76 V CA -0.077 62.221 62.300 -0.003 0.000 0.896 76 V CB -0.316 31.506 31.823 -0.003 0.000 1.025 76 V HN 0.319 8.506 8.190 -0.004 0.000 0.475 77 V N 4.365 124.277 119.914 -0.003 0.000 3.019 77 V HA 0.747 4.866 4.120 -0.002 0.000 0.317 77 V C -1.478 174.615 176.094 -0.002 0.000 1.094 77 V CA -2.740 59.559 62.300 -0.003 0.000 1.000 77 V CB 3.058 34.879 31.823 -0.003 0.000 1.060 77 V HN 0.803 8.991 8.190 -0.003 0.000 0.443 78 T N -1.478 113.076 114.554 -0.001 0.000 2.837 78 T HA 0.666 5.218 4.350 -0.001 -0.203 0.285 78 T C 0.359 175.058 174.700 -0.000 0.000 0.984 78 T CA -1.661 60.438 62.100 -0.001 0.000 1.049 78 T CB 1.238 70.106 68.868 -0.001 0.000 0.947 78 T HN -0.064 8.175 8.240 -0.001 0.000 0.472 79 S N 3.704 119.404 115.700 -0.000 0.000 2.626 79 S HA -0.007 4.463 4.470 0.000 0.000 0.257 79 S C 1.164 175.764 174.600 0.000 0.000 1.288 79 S CA -0.791 57.409 58.200 0.000 0.000 0.980 79 S CB 0.526 63.726 63.200 0.000 0.000 0.975 79 S HN 0.618 8.860 8.310 -0.000 0.067 0.577 80 Q N 0.223 120.023 119.800 0.001 0.000 2.170 80 Q HA -0.253 4.088 4.340 0.001 0.000 0.203 80 Q C 0.699 176.700 176.000 0.001 0.000 0.976 80 Q CA 2.398 58.201 55.803 0.001 0.000 0.858 80 Q CB -0.202 28.537 28.738 0.001 0.000 0.907 80 Q HN 0.440 8.711 8.270 0.001 0.000 0.433 81 D N -2.086 118.315 120.400 0.001 0.000 2.110 81 D HA -0.077 4.564 4.640 0.001 0.000 0.202 81 D C -0.277 176.023 176.300 0.000 0.000 0.975 81 D CA 1.767 55.767 54.000 0.000 0.000 0.839 81 D CB 0.460 41.260 40.800 0.000 0.000 0.996 81 D HN -0.005 8.343 8.370 0.001 0.022 0.464 82 G N -3.260 105.540 108.800 0.000 0.000 2.419 82 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.228 82 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.228 82 G C -1.694 173.206 174.900 -0.000 0.000 1.177 82 G CA -0.418 44.682 45.100 -0.000 0.000 0.876 82 G HN -0.308 7.982 8.290 0.000 0.000 0.493 83 R N -1.308 119.192 120.500 -0.000 0.000 2.445 83 R HA 0.169 4.509 4.340 -0.000 0.000 0.308 83 R C -0.734 175.565 176.300 -0.001 0.000 0.961 83 R CA -1.540 54.560 56.100 -0.000 0.000 0.862 83 R CB 1.957 32.257 30.300 -0.000 0.000 1.144 83 R HN -0.363 7.973 8.270 -0.000 -0.066 0.447 84 Q N 4.620 124.419 119.800 -0.001 0.000 2.281 84 Q HA 0.176 4.665 4.340 -0.001 -0.150 0.267 84 Q C -0.422 175.578 176.000 -0.001 0.000 1.053 84 Q CA 0.816 56.618 55.803 -0.001 0.000 0.905 84 Q CB -0.221 28.516 28.738 -0.001 0.000 1.195 84 Q HN 0.374 8.643 8.270 -0.001 0.000 0.398 85 S N 5.066 120.765 115.700 -0.002 0.000 2.502 85 S HA 0.277 4.746 4.470 -0.002 0.000 0.304 85 S C -1.755 172.844 174.600 -0.003 0.000 1.097 85 S CA -1.687 56.512 58.200 -0.002 0.000 1.045 85 S CB 1.746 64.945 63.200 -0.002 0.000 1.019 85 S HN 1.043 9.242 8.310 -0.002 0.109 0.481 86 R N 7.007 127.505 120.500 -0.003 0.000 2.297 86 R HA 0.624 5.185 4.340 -0.004 -0.223 0.308 86 R C -0.426 175.871 176.300 -0.004 0.000 1.029 86 R CA -0.547 55.551 56.100 -0.004 0.000 0.929 86 R CB 1.030 31.328 30.300 -0.003 0.000 1.046 86 R HN 0.382 8.651 8.270 -0.003 0.000 0.461 87 V N 4.170 124.081 119.914 -0.005 0.000 2.686 87 V HA 0.294 4.411 4.120 -0.006 0.000 0.306 87 V C -0.961 175.128 176.094 -0.008 0.000 1.065 87 V CA -1.626 60.670 62.300 -0.007 0.000 0.894 87 V CB 4.545 36.364 31.823 -0.007 0.000 1.004 87 V HN 0.809 8.996 8.190 -0.005 0.000 0.424 88 S N 6.116 121.811 115.700 -0.009 0.000 2.457 88 S HA -0.057 4.529 4.470 -0.010 -0.121 0.294 88 S C -0.026 174.566 174.600 -0.014 0.000 1.201 88 S CA 0.398 58.592 58.200 -0.011 0.000 1.112 88 S CB -0.503 62.691 63.200 -0.010 0.000 1.018 88 S HN 0.570 8.875 8.310 -0.008 0.000 0.511 89 T N 2.289 116.834 114.554 -0.014 0.000 2.895 89 T HA 0.787 5.273 4.350 -0.021 -0.148 0.283 89 T C -1.515 173.173 174.700 -0.019 0.000 1.014 89 T CA -1.767 60.322 62.100 -0.017 0.000 1.037 89 T CB 2.760 71.619 68.868 -0.015 0.000 1.006 89 T HN 0.930 9.055 8.240 -0.012 0.108 0.468 90 I N 2.301 122.857 120.570 -0.024 0.000 2.569 90 I HA 0.795 5.142 4.170 -0.020 -0.188 0.290 90 I C -2.830 173.270 176.117 -0.028 0.000 1.088 90 I CA -1.915 59.370 61.300 -0.025 0.000 1.047 90 I CB 3.526 41.510 38.000 -0.028 0.000 1.237 90 I HN 0.836 9.029 8.210 -0.028 0.000 0.421 91 E N 8.807 128.993 120.200 -0.022 0.000 2.114 91 E HA 0.483 4.945 4.350 -0.026 -0.128 0.266 91 E C -1.244 175.344 176.600 -0.020 0.000 0.896 91 E CA -1.575 54.812 56.400 -0.022 0.000 0.750 91 E CB 2.076 31.767 29.700 -0.016 0.000 1.121 91 E HN 0.511 8.860 8.360 -0.019 0.000 0.413 92 I N 5.469 126.025 120.570 -0.024 0.000 2.330 92 I HA 0.308 4.468 4.170 -0.016 0.000 0.289 92 I C -2.215 173.893 176.117 -0.016 0.000 1.001 92 I CA -1.080 60.208 61.300 -0.020 0.000 1.193 92 I CB 1.694 39.679 38.000 -0.025 0.000 1.345 92 I HN 0.707 8.899 8.210 -0.030 0.000 0.461 93 A N 8.174 130.988 122.820 -0.010 0.000 2.287 93 A HA 0.904 5.400 4.320 -0.007 -0.180 0.317 93 A C -1.460 176.122 177.584 -0.003 0.000 1.220 93 A CA -2.231 49.803 52.037 -0.006 0.000 0.835 93 A CB 2.182 21.179 19.000 -0.005 0.000 1.180 93 A HN 0.772 8.916 8.150 -0.009 0.000 0.500 94 I N -1.938 118.631 120.570 -0.001 0.000 2.693 94 I HA 0.542 4.715 4.170 0.004 0.000 0.303 94 I C -2.410 173.711 176.117 0.006 0.000 1.025 94 I CA -2.282 59.020 61.300 0.003 0.000 1.086 94 I CB 3.955 41.958 38.000 0.005 0.000 1.268 94 I HN 0.298 8.506 8.210 -0.002 0.000 0.440 95 R N 2.575 123.081 120.500 0.009 0.000 2.393 95 R HA 0.437 4.908 4.340 0.009 -0.126 0.315 95 R C -1.390 174.920 176.300 0.016 0.000 0.952 95 R CA -1.536 54.570 56.100 0.011 0.000 0.842 95 R CB 3.080 33.386 30.300 0.009 0.000 1.163 95 R HN 0.836 9.011 8.270 0.010 0.101 0.450 96 K N 8.211 128.622 120.400 0.018 0.000 2.185 96 K HA 0.271 4.611 4.320 0.034 0.000 0.269 96 K C -1.346 175.271 176.600 0.028 0.000 0.987 96 K CA -1.632 54.671 56.287 0.027 0.000 0.865 96 K CB 1.219 33.734 32.500 0.025 0.000 1.090 96 K HN 0.525 8.678 8.250 0.014 0.105 0.450 97 K N 0.000 120.421 120.400 0.035 0.000 2.780 97 K HA 0.000 4.338 4.320 0.031 0.000 0.191 97 K CA 0.000 56.306 56.287 0.031 0.000 0.838 97 K CB 0.000 32.513 32.500 0.022 0.000 1.064 97 K HN 0.000 8.274 8.250 0.041 0.000 0.543