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 1wot_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMDLETLR ARREAVLSLC ARHGAVRVRV FGSVARGEAR EDSDLDLLVA DATA SEQUENCE FEEGRTLLDH ARLKLALEGL LGVRVDIVSE RGLAPRLREQ VLREAIPL 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 -2 G C 0.000 174.928 174.900 0.047 0.000 0.946 -2 G CA 0.000 45.116 45.100 0.027 0.000 0.502 -1 S N -0.072 115.656 115.700 0.048 0.000 3.423 -1 S HA -0.248 4.245 4.470 0.038 0.000 0.847 -1 S C -0.367 174.321 174.600 0.148 0.000 1.172 -1 S CA 0.923 59.161 58.200 0.062 0.000 0.998 -1 S CB -0.190 63.038 63.200 0.046 0.000 0.656 -1 S HN 0.186 8.517 8.310 0.035 0.000 0.293 0 H N -0.824 118.242 119.070 -0.006 0.000 3.433 0 H HA -0.193 4.359 4.556 -0.007 0.000 0.186 0 H C -1.049 174.274 175.328 -0.008 0.000 1.011 0 H CA 0.551 56.595 56.048 -0.006 0.000 1.190 0 H CB -0.397 29.362 29.762 -0.005 0.000 1.057 0 H HN 0.244 8.544 8.280 0.033 0.000 0.349 1 M N 0.909 120.574 119.600 0.109 0.000 2.323 1 M HA -0.177 4.342 4.480 0.065 0.000 0.386 1 M C -1.925 174.415 176.300 0.067 0.000 1.525 1 M CA 1.091 56.431 55.300 0.066 0.000 0.914 1 M CB 0.341 32.958 32.600 0.027 0.000 2.042 1 M HN -0.345 7.941 8.290 0.076 0.049 0.483 2 D N 3.252 123.689 120.400 0.063 0.000 2.527 2 D HA 0.159 4.826 4.640 0.045 0.000 0.233 2 D C -0.077 176.237 176.300 0.023 0.000 1.063 2 D CA -1.256 52.775 54.000 0.052 0.000 0.880 2 D CB 2.768 43.612 40.800 0.073 0.000 1.457 2 D HN -0.437 7.964 8.370 0.052 0.000 0.475 3 L N 2.626 123.857 121.223 0.013 0.000 2.012 3 L HA -0.409 3.930 4.340 -0.003 0.000 0.210 3 L C 1.677 178.549 176.870 0.003 0.000 1.073 3 L CA 4.129 58.970 54.840 0.002 0.000 0.748 3 L CB -0.092 41.966 42.059 -0.002 0.000 0.891 3 L HN 0.219 8.458 8.230 0.014 0.000 0.431 4 E N -3.300 116.904 120.200 0.007 0.000 2.130 4 E HA -0.315 4.036 4.350 0.001 0.000 0.196 4 E C 2.443 179.044 176.600 0.001 0.000 0.998 4 E CA 3.415 59.817 56.400 0.004 0.000 0.806 4 E CB -0.584 29.118 29.700 0.004 0.000 0.738 4 E HN 0.457 8.824 8.360 0.012 0.000 0.459 5 T N 1.494 116.051 114.554 0.005 0.000 2.942 5 T HA -0.206 4.143 4.350 -0.003 0.000 0.265 5 T C 1.506 176.207 174.700 0.002 0.000 1.062 5 T CA 3.541 65.642 62.100 0.002 0.000 1.139 5 T CB -0.086 68.785 68.868 0.005 0.000 0.883 5 T HN -0.788 7.343 8.240 0.011 0.115 0.468 6 L N 0.830 122.054 121.223 0.002 0.000 2.081 6 L HA -0.330 4.009 4.340 -0.001 0.000 0.212 6 L C 1.702 178.571 176.870 -0.003 0.000 1.080 6 L CA 3.022 57.861 54.840 -0.002 0.000 0.754 6 L CB -1.446 40.609 42.059 -0.006 0.000 0.893 6 L HN 0.469 8.492 8.230 0.004 0.210 0.433 7 R N -2.679 117.819 120.500 -0.003 0.000 2.127 7 R HA -0.335 4.003 4.340 -0.004 0.000 0.238 7 R C 2.263 178.562 176.300 -0.001 0.000 1.134 7 R CA 2.044 58.142 56.100 -0.003 0.000 0.975 7 R CB -1.877 28.422 30.300 -0.003 0.000 0.865 7 R HN -0.051 8.216 8.270 -0.002 0.002 0.447 8 A N -0.317 122.502 122.820 -0.001 0.000 1.858 8 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 8 A C 1.944 179.529 177.584 0.002 0.000 1.190 8 A CA 2.982 55.019 52.037 -0.000 0.000 0.617 8 A CB -0.608 18.391 19.000 -0.002 0.000 0.827 8 A HN 0.168 8.169 8.150 -0.001 0.148 0.443 9 R N -2.659 117.843 120.500 0.002 0.000 2.119 9 R HA -0.204 4.141 4.340 0.007 0.000 0.222 9 R C 2.296 178.598 176.300 0.005 0.000 1.088 9 R CA 2.629 58.731 56.100 0.005 0.000 0.984 9 R CB -0.371 29.932 30.300 0.004 0.000 0.884 9 R HN -0.614 7.657 8.270 0.001 0.000 0.447 10 R N 0.320 120.821 120.500 0.000 0.000 2.127 10 R HA -0.348 3.990 4.340 -0.003 0.000 0.238 10 R C 2.175 178.476 176.300 0.001 0.000 1.134 10 R CA 3.785 59.884 56.100 -0.001 0.000 0.975 10 R CB -0.473 29.825 30.300 -0.005 0.000 0.865 10 R HN 0.871 8.946 8.270 -0.001 0.195 0.447 11 E N -1.070 119.132 120.200 0.002 0.000 2.046 11 E HA -0.257 4.094 4.350 0.002 0.000 0.190 11 E C 1.993 178.598 176.600 0.008 0.000 0.982 11 E CA 3.079 59.482 56.400 0.004 0.000 0.800 11 E CB 0.015 29.716 29.700 0.002 0.000 0.756 11 E HN -0.299 7.954 8.360 0.002 0.108 0.449 12 A N -0.158 122.668 122.820 0.011 0.000 1.929 12 A HA -0.145 4.185 4.320 0.017 0.000 0.216 12 A C 2.225 179.826 177.584 0.028 0.000 1.176 12 A CA 2.943 54.991 52.037 0.018 0.000 0.628 12 A CB -0.450 18.561 19.000 0.018 0.000 0.816 12 A HN -0.705 7.384 8.150 0.009 0.067 0.444 13 V N -0.591 119.338 119.914 0.024 0.000 2.392 13 V HA -0.590 3.557 4.120 0.046 0.000 0.249 13 V C 2.027 178.139 176.094 0.030 0.000 1.059 13 V CA 5.138 67.456 62.300 0.029 0.000 1.051 13 V CB 0.009 31.839 31.823 0.011 0.000 0.658 13 V HN 1.004 9.065 8.190 0.016 0.138 0.455 14 L N -1.114 120.119 121.223 0.016 0.000 2.056 14 L HA -0.446 3.894 4.340 0.001 0.000 0.207 14 L C 1.987 178.868 176.870 0.018 0.000 1.078 14 L CA 4.065 58.910 54.840 0.008 0.000 0.749 14 L CB -0.509 41.550 42.059 -0.000 0.000 0.901 14 L HN -0.119 7.924 8.230 0.011 0.194 0.433 15 S N -0.256 115.457 115.700 0.021 0.000 2.368 15 S HA -0.265 4.213 4.470 0.013 0.000 0.225 15 S C 2.337 176.958 174.600 0.035 0.000 1.030 15 S CA 3.948 62.161 58.200 0.021 0.000 0.999 15 S CB 0.048 63.257 63.200 0.016 0.000 0.844 15 S HN -0.596 7.640 8.310 0.020 0.086 0.459 16 L N -1.329 119.934 121.223 0.067 0.000 2.131 16 L HA -0.030 4.341 4.340 0.052 0.000 0.206 16 L C 1.513 178.517 176.870 0.223 0.000 1.087 16 L CA 2.987 57.903 54.840 0.128 0.000 0.767 16 L CB -1.158 41.013 42.059 0.186 0.000 0.917 16 L HN 0.373 8.642 8.230 0.064 0.000 0.441 17 C N 0.448 119.838 119.300 0.150 0.000 2.413 17 C HA -0.551 4.014 4.460 0.175 0.000 0.276 17 C C 1.943 176.983 174.990 0.083 0.000 1.248 17 C CA 5.737 64.822 59.018 0.112 0.000 1.742 17 C CB -0.688 27.059 27.740 0.011 0.000 2.017 17 C HN 0.709 8.786 8.230 0.094 0.209 0.481 18 A N -1.456 121.391 122.820 0.044 0.000 1.969 18 A HA -0.174 4.296 4.320 0.008 -0.145 0.218 18 A C 1.646 179.248 177.584 0.030 0.000 1.169 18 A CA 2.701 54.751 52.037 0.022 0.000 0.635 18 A CB -0.530 18.474 19.000 0.008 0.000 0.810 18 A HN 0.289 8.363 8.150 0.039 0.099 0.445 19 R N -2.943 117.569 120.500 0.019 0.000 2.073 19 R HA -0.272 4.053 4.340 -0.026 0.000 0.229 19 R C 1.983 178.256 176.300 -0.045 0.000 1.120 19 R CA 2.785 58.859 56.100 -0.042 0.000 0.967 19 R CB -0.174 30.056 30.300 -0.117 0.000 0.862 19 R HN -0.708 7.456 8.270 0.032 0.125 0.436 20 H N -5.316 113.792 119.070 0.064 0.000 2.389 20 H HA -0.155 4.462 4.556 0.101 0.000 0.299 20 H C 0.519 175.943 175.328 0.161 0.000 1.081 20 H CA 2.509 58.624 56.048 0.112 0.000 1.345 20 H CB 1.662 31.503 29.762 0.132 0.000 1.393 20 H HN 0.172 8.363 8.280 0.167 0.190 0.520 21 G N -4.257 104.679 108.800 0.227 0.000 2.678 21 G HA2 -0.270 3.760 3.960 0.118 0.000 0.175 21 G HA3 -0.270 3.863 3.960 0.290 0.000 0.175 21 G C -3.003 171.927 174.900 0.051 0.000 1.078 21 G CA -0.096 45.119 45.100 0.191 0.000 0.864 21 G HN 0.056 8.338 8.290 0.172 0.111 0.521 22 A N 0.974 123.754 122.820 -0.067 0.000 2.410 22 A HA 0.815 5.047 4.320 -0.443 -0.178 0.289 22 A C -0.738 176.761 177.584 -0.141 0.000 1.200 22 A CA -1.226 50.658 52.037 -0.254 0.000 0.751 22 A CB 2.434 21.258 19.000 -0.293 0.000 1.161 22 A HN -0.077 7.996 8.150 -0.004 0.074 0.459 23 V N 2.266 122.098 119.914 -0.138 0.000 2.436 23 V HA 0.049 4.135 4.120 -0.057 0.000 0.240 23 V C 0.572 176.615 176.094 -0.085 0.000 1.040 23 V CA 1.884 64.136 62.300 -0.080 0.000 1.052 23 V CB 1.030 32.822 31.823 -0.051 0.000 0.707 23 V HN 0.191 8.277 8.190 -0.174 0.000 0.469 24 R N 1.956 122.390 120.500 -0.111 0.000 4.559 24 R HA -0.044 4.258 4.340 -0.063 0.000 0.177 24 R C -0.958 175.285 176.300 -0.095 0.000 1.875 24 R CA -0.451 55.594 56.100 -0.091 0.000 1.509 24 R CB -1.997 28.246 30.300 -0.094 0.000 1.395 24 R HN -0.199 7.988 8.270 -0.138 0.000 0.830 25 V N 3.601 123.469 119.914 -0.077 0.000 2.326 25 V HA -0.094 3.978 4.120 -0.081 0.000 0.249 25 V C -1.388 174.691 176.094 -0.026 0.000 1.114 25 V CA 0.658 62.921 62.300 -0.061 0.000 1.028 25 V CB -0.980 30.810 31.823 -0.054 0.000 1.170 25 V HN 0.324 8.412 8.190 -0.066 0.062 0.494 26 R N 5.447 125.944 120.500 -0.005 0.000 2.774 26 R HA 0.462 4.952 4.340 0.012 -0.142 0.272 26 R C -1.862 174.479 176.300 0.069 0.000 1.000 26 R CA -1.480 54.635 56.100 0.025 0.000 0.906 26 R CB 4.809 35.125 30.300 0.028 0.000 1.227 26 R HN -0.449 7.818 8.270 -0.005 0.000 0.468 27 V N 0.837 120.787 119.914 0.059 0.000 2.394 27 V HA 0.154 4.303 4.120 0.049 0.000 0.282 27 V C -1.115 175.041 176.094 0.102 0.000 1.031 27 V CA -0.707 61.621 62.300 0.046 0.000 0.881 27 V CB 0.341 32.157 31.823 -0.012 0.000 0.982 27 V HN 0.001 8.262 8.190 0.039 -0.047 0.451 28 F N 5.688 125.627 119.950 -0.017 0.000 2.529 28 F HA 0.311 4.831 4.527 -0.012 0.000 0.320 28 F C -1.953 173.842 175.800 -0.009 0.000 1.118 28 F CA -1.172 56.821 58.000 -0.013 0.000 0.915 28 F CB 2.730 41.722 39.000 -0.014 0.000 1.161 28 F HN -0.522 7.773 8.300 -0.010 0.000 0.445 29 G N 3.457 112.229 108.800 -0.046 0.000 2.306 29 G HA2 -0.196 3.767 3.960 0.005 0.000 0.262 29 G HA3 -0.196 3.558 3.960 -0.344 0.000 0.262 29 G C -0.356 174.497 174.900 -0.079 0.000 1.263 29 G CA -0.467 44.555 45.100 -0.130 0.000 1.088 29 G HN -0.341 8.007 8.290 0.096 0.000 0.489 30 S N 1.870 117.517 115.700 -0.089 0.000 2.406 30 S HA -0.175 4.275 4.470 -0.034 0.000 0.228 30 S C 2.043 176.604 174.600 -0.065 0.000 1.020 30 S CA 2.977 61.143 58.200 -0.057 0.000 0.965 30 S CB -0.131 63.041 63.200 -0.048 0.000 0.798 30 S HN 0.436 8.680 8.310 -0.110 0.000 0.488 31 V N 3.249 123.102 119.914 -0.102 0.000 2.287 31 V HA -0.401 3.819 4.120 -0.068 -0.141 0.248 31 V C 2.391 178.446 176.094 -0.065 0.000 1.053 31 V CA 2.851 65.097 62.300 -0.090 0.000 1.027 31 V CB -0.920 30.828 31.823 -0.125 0.000 0.646 31 V HN -0.073 8.015 8.190 -0.146 0.014 0.447 32 A N -2.107 120.671 122.820 -0.070 0.000 1.978 32 A HA -0.346 3.956 4.320 -0.031 0.000 0.220 32 A C 1.217 178.790 177.584 -0.019 0.000 1.170 32 A CA 2.674 54.691 52.037 -0.034 0.000 0.636 32 A CB -0.843 18.149 19.000 -0.013 0.000 0.810 32 A HN 0.351 8.439 8.150 -0.103 0.000 0.448 33 R N -3.800 116.687 120.500 -0.021 0.000 2.299 33 R HA -0.103 4.233 4.340 -0.006 0.000 0.197 33 R C 0.485 176.776 176.300 -0.014 0.000 0.971 33 R CA -0.610 55.483 56.100 -0.012 0.000 1.030 33 R CB 0.209 30.503 30.300 -0.010 0.000 0.932 33 R HN -0.689 7.431 8.270 -0.032 0.131 0.477 34 G N -0.474 108.314 108.800 -0.021 0.000 2.207 34 G HA2 -0.349 3.643 3.960 -0.020 0.000 0.216 34 G HA3 -0.349 3.603 3.960 -0.013 0.000 0.216 34 G C -1.130 173.758 174.900 -0.021 0.000 1.053 34 G CA -0.235 44.853 45.100 -0.019 0.000 0.764 34 G HN -0.070 7.980 8.290 -0.029 0.222 0.495 35 E N 0.635 120.818 120.200 -0.029 0.000 2.246 35 E HA 0.223 4.559 4.350 -0.024 0.000 0.266 35 E C -2.088 174.489 176.600 -0.039 0.000 0.880 35 E CA -0.733 55.650 56.400 -0.029 0.000 0.762 35 E CB 3.096 32.781 29.700 -0.026 0.000 1.180 35 E HN 0.173 8.398 8.360 -0.037 0.113 0.416 36 A N 3.247 126.047 122.820 -0.034 0.000 1.985 36 A HA -0.007 4.289 4.320 -0.040 0.000 0.278 36 A C -2.085 175.480 177.584 -0.032 0.000 0.983 36 A CA -0.069 51.945 52.037 -0.038 0.000 0.910 36 A CB 1.257 20.229 19.000 -0.047 0.000 0.978 36 A HN 0.036 8.169 8.150 -0.028 0.000 0.336 37 R N 1.987 122.468 120.500 -0.031 0.000 2.571 37 R HA 0.106 4.427 4.340 -0.032 0.000 0.259 37 R C 0.934 177.216 176.300 -0.030 0.000 1.226 37 R CA -0.746 55.336 56.100 -0.030 0.000 1.157 37 R CB 0.488 30.772 30.300 -0.028 0.000 1.220 37 R HN 0.055 8.307 8.270 -0.030 0.000 0.605 38 E N -1.546 118.634 120.200 -0.033 0.000 2.511 38 E HA -0.115 4.219 4.350 -0.028 0.000 0.196 38 E C -0.431 176.155 176.600 -0.024 0.000 1.066 38 E CA 1.419 57.801 56.400 -0.030 0.000 0.871 38 E CB -0.172 29.505 29.700 -0.039 0.000 0.863 38 E HN 0.347 8.686 8.360 -0.036 0.000 0.520 39 D N -3.108 117.278 120.400 -0.023 0.000 2.513 39 D HA 0.191 4.821 4.640 -0.017 0.000 0.222 39 D C -1.183 175.105 176.300 -0.020 0.000 1.210 39 D CA -0.954 53.034 54.000 -0.019 0.000 0.825 39 D CB 0.017 40.807 40.800 -0.018 0.000 1.037 39 D HN -0.217 8.061 8.370 -0.025 0.076 0.506 40 S N -0.185 115.500 115.700 -0.025 0.000 2.722 40 S HA 0.080 4.535 4.470 -0.026 0.000 0.292 40 S C -1.069 173.512 174.600 -0.032 0.000 1.135 40 S CA -0.862 57.321 58.200 -0.029 0.000 1.003 40 S CB 1.333 64.512 63.200 -0.035 0.000 1.067 40 S HN -0.602 7.526 8.310 -0.026 0.166 0.546 41 D N -0.177 120.199 120.400 -0.040 0.000 2.385 41 D HA 0.118 4.737 4.640 -0.034 0.000 0.254 41 D C -1.321 174.937 176.300 -0.070 0.000 1.053 41 D CA -1.267 52.707 54.000 -0.044 0.000 0.992 41 D CB 1.455 42.233 40.800 -0.036 0.000 1.145 41 D HN -0.033 8.312 8.370 -0.042 0.000 0.523 42 L N -0.162 121.018 121.223 -0.072 0.000 2.294 42 L HA 0.309 4.574 4.340 -0.125 0.000 0.283 42 L C -1.539 175.245 176.870 -0.143 0.000 1.015 42 L CA -0.691 54.087 54.840 -0.103 0.000 0.831 42 L CB 2.199 44.216 42.059 -0.069 0.000 1.217 42 L HN 0.201 8.400 8.230 -0.052 0.000 0.420 43 D N 7.910 128.141 120.400 -0.283 0.000 2.313 43 D HA 0.171 4.675 4.640 -0.227 0.000 0.239 43 D C -1.618 174.383 176.300 -0.499 0.000 1.142 43 D CA 0.472 54.181 54.000 -0.485 0.000 0.847 43 D CB 0.987 41.175 40.800 -1.020 0.000 1.082 43 D HN 0.335 8.518 8.370 -0.312 0.000 0.480 44 L N 4.029 125.210 121.223 -0.069 0.000 2.381 44 L HA 0.291 4.684 4.340 0.088 0.000 0.274 44 L C -2.519 174.579 176.870 0.380 0.000 0.988 44 L CA -0.824 54.088 54.840 0.120 0.000 0.824 44 L CB 4.240 46.317 42.059 0.030 0.000 1.263 44 L HN 0.330 8.596 8.230 0.060 0.000 0.410 45 L N 6.179 127.679 121.223 0.462 0.000 2.262 45 L HA 0.558 5.111 4.340 0.118 -0.142 0.288 45 L C -2.385 174.480 176.870 -0.008 0.000 1.035 45 L CA -1.624 53.306 54.840 0.151 0.000 0.820 45 L CB 1.019 42.986 42.059 -0.153 0.000 1.204 45 L HN -0.171 8.370 8.230 0.519 0.000 0.424 46 V N 2.229 122.077 119.914 -0.111 0.000 2.960 46 V HA 0.899 5.184 4.120 -0.211 -0.292 0.315 46 V C -1.811 174.063 176.094 -0.368 0.000 1.087 46 V CA -4.166 57.962 62.300 -0.286 0.000 0.982 46 V CB 3.007 34.562 31.823 -0.446 0.000 1.039 46 V HN 0.961 8.998 8.190 -0.080 0.104 0.437 47 A N 1.727 124.315 122.820 -0.387 0.000 2.304 47 A HA 0.591 4.821 4.320 -0.150 0.000 0.314 47 A C -1.643 175.749 177.584 -0.320 0.000 1.187 47 A CA -1.271 50.616 52.037 -0.251 0.000 0.810 47 A CB 1.714 20.648 19.000 -0.111 0.000 1.183 47 A HN 0.113 8.051 8.150 -0.353 0.000 0.487 48 F N 4.775 124.716 119.950 -0.015 0.000 2.411 48 F HA 0.577 5.370 4.527 0.005 -0.264 0.350 48 F C 0.461 176.291 175.800 0.050 0.000 1.114 48 F CA -0.717 57.298 58.000 0.025 0.000 1.135 48 F CB 1.112 40.177 39.000 0.108 0.000 1.120 48 F HN 0.424 8.861 8.300 0.228 0.000 0.495 49 E N 3.254 123.567 120.200 0.188 0.000 3.976 49 E HA -0.145 4.262 4.350 0.094 0.000 0.377 49 E C 0.320 177.001 176.600 0.134 0.000 1.526 49 E CA -0.062 56.411 56.400 0.122 0.000 2.100 49 E CB 0.453 30.201 29.700 0.081 0.000 1.275 49 E HN 0.208 8.666 8.360 0.164 0.000 0.764 50 E N -0.674 119.580 120.200 0.089 0.000 2.301 50 E HA -0.008 4.388 4.350 0.077 0.000 0.275 50 E C 1.255 177.897 176.600 0.069 0.000 1.030 50 E CA 0.335 56.777 56.400 0.071 0.000 0.852 50 E CB 0.284 30.012 29.700 0.047 0.000 1.060 50 E HN 0.255 8.657 8.360 0.071 0.000 0.401 51 G N 2.807 111.640 108.800 0.055 0.000 2.258 51 G HA2 -0.371 3.606 3.960 0.027 0.000 0.233 51 G HA3 -0.371 3.616 3.960 0.045 0.000 0.233 51 G C -0.503 174.428 174.900 0.052 0.000 1.006 51 G CA 0.102 45.229 45.100 0.044 0.000 0.620 51 G HN 0.428 8.746 8.290 0.046 0.000 0.511 52 R N 2.587 123.144 120.500 0.095 0.000 2.389 52 R HA 0.220 4.789 4.340 0.107 -0.164 0.295 52 R C 0.446 176.747 176.300 0.002 0.000 1.075 52 R CA -0.946 55.226 56.100 0.121 0.000 1.005 52 R CB -0.623 29.854 30.300 0.295 0.000 0.987 52 R HN -0.423 7.826 8.270 0.119 0.092 0.452 53 T N -1.157 113.344 114.554 -0.088 0.000 2.927 53 T HA 0.285 4.456 4.350 -0.299 0.000 0.286 53 T C 1.378 175.752 174.700 -0.544 0.000 1.040 53 T CA -2.292 59.651 62.100 -0.261 0.000 1.010 53 T CB 2.594 71.376 68.868 -0.144 0.000 1.177 53 T HN -0.329 8.069 8.240 -0.027 -0.174 0.546 54 L N 0.665 121.513 121.223 -0.625 0.000 2.187 54 L HA -0.269 3.276 4.340 -1.324 0.000 0.213 54 L C 1.686 178.386 176.870 -0.284 0.000 1.100 54 L CA 2.877 57.317 54.840 -0.667 0.000 0.765 54 L CB -1.317 40.507 42.059 -0.392 0.000 0.904 54 L HN 0.589 8.548 8.230 -0.452 0.000 0.437 55 L N -1.092 120.028 121.223 -0.172 0.000 2.043 55 L HA -0.395 3.917 4.340 -0.046 0.000 0.212 55 L C 2.374 179.254 176.870 0.017 0.000 1.075 55 L CA 3.459 58.266 54.840 -0.055 0.000 0.752 55 L CB -1.591 40.448 42.059 -0.033 0.000 0.891 55 L HN 0.105 8.200 8.230 -0.187 0.024 0.432 56 D N -1.629 118.802 120.400 0.051 0.000 2.149 56 D HA -0.212 4.571 4.640 0.239 0.000 0.201 56 D C 2.456 178.867 176.300 0.185 0.000 0.972 56 D CA 3.437 57.555 54.000 0.197 0.000 0.835 56 D CB -0.149 40.814 40.800 0.271 0.000 0.966 56 D HN -0.183 8.079 8.370 -0.014 0.100 0.476 57 H N 0.875 119.838 119.070 -0.180 0.000 2.293 57 H HA -0.334 4.233 4.556 0.018 0.000 0.300 57 H C 2.143 177.436 175.328 -0.059 0.000 1.082 57 H CA 2.574 58.528 56.048 -0.157 0.000 1.308 57 H CB 0.139 29.689 29.762 -0.354 0.000 1.375 57 H HN -0.613 7.632 8.280 0.107 0.100 0.495 58 A N -1.285 121.577 122.820 0.070 0.000 1.902 58 A HA -0.341 3.998 4.320 0.033 0.000 0.217 58 A C 2.234 179.821 177.584 0.005 0.000 1.181 58 A CA 3.324 55.378 52.037 0.027 0.000 0.623 58 A CB -0.974 18.030 19.000 0.007 0.000 0.818 58 A HN 0.840 8.909 8.150 0.040 0.106 0.443 59 R N -1.861 118.645 120.500 0.009 0.000 2.096 59 R HA -0.267 4.087 4.340 0.024 0.000 0.235 59 R C 2.680 178.851 176.300 -0.215 0.000 1.127 59 R CA 2.692 58.789 56.100 -0.005 0.000 0.968 59 R CB -0.336 30.051 30.300 0.145 0.000 0.861 59 R HN -0.268 7.952 8.270 0.039 0.074 0.440 60 L N -0.195 120.815 121.223 -0.355 0.000 2.072 60 L HA -0.123 3.706 4.340 -0.851 0.000 0.205 60 L C 1.777 178.547 176.870 -0.167 0.000 1.079 60 L CA 3.005 57.555 54.840 -0.484 0.000 0.752 60 L CB -0.127 41.738 42.059 -0.324 0.000 0.906 60 L HN 0.641 8.562 8.230 -0.177 0.203 0.436 61 K N 0.772 121.136 120.400 -0.060 0.000 2.057 61 K HA -0.314 4.002 4.320 -0.007 0.000 0.207 61 K C 2.323 178.911 176.600 -0.020 0.000 1.049 61 K CA 3.035 59.315 56.287 -0.012 0.000 0.931 61 K CB -0.554 31.962 32.500 0.027 0.000 0.714 61 K HN 0.652 8.695 8.250 -0.029 0.190 0.440 62 L N -2.667 118.542 121.223 -0.024 0.000 2.109 62 L HA -0.038 4.300 4.340 -0.002 0.000 0.207 62 L C 1.847 178.711 176.870 -0.011 0.000 1.086 62 L CA 2.870 57.704 54.840 -0.010 0.000 0.760 62 L CB -0.922 41.138 42.059 0.002 0.000 0.910 62 L HN 0.266 8.361 8.230 -0.032 0.116 0.437 63 A N -0.276 122.523 122.820 -0.035 0.000 1.930 63 A HA -0.227 4.105 4.320 0.021 0.000 0.217 63 A C 2.143 179.722 177.584 -0.008 0.000 1.175 63 A CA 2.973 55.004 52.037 -0.010 0.000 0.627 63 A CB -0.778 18.213 19.000 -0.015 0.000 0.815 63 A HN 0.130 8.034 8.150 -0.080 0.198 0.443 64 L N -2.157 119.048 121.223 -0.029 0.000 2.027 64 L HA -0.443 3.892 4.340 -0.008 0.000 0.206 64 L C 2.249 179.116 176.870 -0.005 0.000 1.074 64 L CA 3.672 58.503 54.840 -0.016 0.000 0.745 64 L CB -0.587 41.459 42.059 -0.022 0.000 0.898 64 L HN 0.713 8.705 8.230 -0.054 0.206 0.433 65 E N -0.972 119.225 120.200 -0.005 0.000 2.153 65 E HA -0.239 4.331 4.350 -0.001 -0.220 0.194 65 E C 2.707 179.310 176.600 0.004 0.000 0.988 65 E CA 2.821 59.221 56.400 -0.000 0.000 0.811 65 E CB -0.281 29.420 29.700 0.001 0.000 0.746 65 E HN -0.098 8.257 8.360 -0.009 0.000 0.466 66 G N -1.175 107.629 108.800 0.007 0.000 2.404 66 G HA2 -0.214 3.753 3.960 0.011 0.000 0.214 66 G HA3 -0.214 3.756 3.960 0.015 0.000 0.214 66 G C 0.806 175.714 174.900 0.013 0.000 1.189 66 G CA 1.187 46.294 45.100 0.012 0.000 0.789 66 G HN -0.282 7.898 8.290 0.005 0.113 0.533 67 L N -0.348 120.883 121.223 0.014 0.000 2.046 67 L HA -0.246 4.103 4.340 0.016 0.000 0.208 67 L C 1.736 178.611 176.870 0.009 0.000 1.077 67 L CA 2.635 57.484 54.840 0.014 0.000 0.747 67 L CB 0.387 42.457 42.059 0.018 0.000 0.896 67 L HN -0.058 8.070 8.230 0.014 0.111 0.432 68 L N -3.635 117.592 121.223 0.006 0.000 2.492 68 L HA 0.043 4.386 4.340 0.005 0.000 0.223 68 L C 0.812 177.685 176.870 0.006 0.000 1.132 68 L CA 0.406 55.248 54.840 0.004 0.000 0.850 68 L CB -0.029 42.029 42.059 -0.001 0.000 0.966 68 L HN 0.282 8.396 8.230 0.005 0.119 0.454 69 G N -2.053 106.751 108.800 0.007 0.000 2.269 69 G HA2 -0.353 3.665 3.960 0.008 0.000 0.277 69 G HA3 -0.353 3.613 3.960 0.009 0.000 0.277 69 G C -0.991 173.912 174.900 0.006 0.000 1.008 69 G CA 1.354 46.458 45.100 0.008 0.000 0.774 69 G HN -0.547 7.568 8.290 0.007 0.179 0.511 70 V N -8.581 111.335 119.914 0.003 0.000 3.049 70 V HA 0.387 4.508 4.120 0.001 0.000 0.309 70 V C -1.504 174.588 176.094 -0.003 0.000 1.148 70 V CA -3.440 58.861 62.300 0.000 0.000 0.990 70 V CB 3.173 34.996 31.823 -0.000 0.000 1.039 70 V HN -1.149 6.994 8.190 0.002 0.048 0.430 71 R N 1.563 122.061 120.500 -0.004 0.000 2.523 71 R HA -0.217 4.460 4.340 -0.001 -0.337 0.281 71 R C -0.993 175.302 176.300 -0.008 0.000 0.969 71 R CA 1.298 57.395 56.100 -0.004 0.000 1.093 71 R CB -0.203 30.095 30.300 -0.005 0.000 0.917 71 R HN 0.215 8.483 8.270 -0.003 0.000 0.408 72 V N 4.173 124.084 119.914 -0.004 0.000 2.577 72 V HA 0.048 4.158 4.120 -0.017 0.000 0.303 72 V C -1.749 174.348 176.094 0.004 0.000 1.042 72 V CA -1.395 60.901 62.300 -0.007 0.000 0.872 72 V CB 2.776 34.594 31.823 -0.007 0.000 0.998 72 V HN -0.175 8.264 8.190 0.000 -0.249 0.423 73 D N 7.550 127.951 120.400 0.002 0.000 2.329 73 D HA 0.215 4.876 4.640 0.035 0.000 0.232 73 D C -1.438 174.895 176.300 0.053 0.000 1.088 73 D CA -1.698 52.318 54.000 0.027 0.000 0.835 73 D CB 1.637 42.449 40.800 0.020 0.000 1.078 73 D HN 0.184 8.543 8.370 -0.017 0.000 0.495 74 I N 3.830 124.449 120.570 0.081 0.000 2.460 74 I HA 0.481 4.861 4.170 0.107 -0.146 0.298 74 I C -0.496 175.714 176.117 0.156 0.000 0.989 74 I CA -1.087 60.279 61.300 0.111 0.000 1.173 74 I CB 2.587 40.647 38.000 0.100 0.000 1.338 74 I HN 0.143 8.399 8.210 0.078 0.000 0.456 75 V N 5.522 125.540 119.914 0.174 0.000 2.876 75 V HA 0.401 4.619 4.120 0.164 0.000 0.312 75 V C -2.089 174.080 176.094 0.125 0.000 1.085 75 V CA -1.712 60.684 62.300 0.159 0.000 0.945 75 V CB 4.578 36.501 31.823 0.167 0.000 1.017 75 V HN 0.937 9.225 8.190 0.163 0.000 0.428 76 S N 3.792 119.588 115.700 0.160 0.000 2.437 76 S HA 0.781 5.601 4.470 0.139 -0.267 0.305 76 S C 1.070 175.714 174.600 0.073 0.000 1.109 76 S CA -2.066 56.247 58.200 0.189 0.000 1.099 76 S CB 1.685 65.110 63.200 0.375 0.000 1.004 76 S HN 0.186 8.590 8.310 0.157 0.000 0.475 77 E N 7.284 127.494 120.200 0.016 0.000 2.147 77 E HA -0.501 3.805 4.350 -0.074 0.000 0.199 77 E C 0.976 177.581 176.600 0.008 0.000 1.005 77 E CA 3.548 59.933 56.400 -0.026 0.000 0.810 77 E CB -0.155 29.522 29.700 -0.039 0.000 0.736 77 E HN -0.087 8.269 8.360 -0.007 0.000 0.460 78 R N -3.322 117.214 120.500 0.059 0.000 2.109 78 R HA -0.184 4.179 4.340 0.037 0.000 0.227 78 R C 1.438 177.763 176.300 0.042 0.000 1.132 78 R CA 1.868 58.003 56.100 0.058 0.000 0.907 78 R CB -0.029 30.327 30.300 0.093 0.000 0.825 78 R HN -0.013 8.311 8.270 0.102 0.008 0.432 79 G N -2.490 106.347 108.800 0.062 0.000 2.517 79 G HA2 -0.233 3.747 3.960 0.034 0.000 0.222 79 G HA3 -0.233 3.762 3.960 0.058 0.000 0.222 79 G C 0.621 175.533 174.900 0.021 0.000 1.109 79 G CA 0.544 45.671 45.100 0.044 0.000 0.746 79 G HN -0.237 8.112 8.290 0.098 0.000 0.576 80 L N -0.678 120.548 121.223 0.006 0.000 2.371 80 L HA -0.199 4.124 4.340 -0.028 0.000 0.234 80 L C -0.351 176.504 176.870 -0.025 0.000 1.230 80 L CA 0.243 55.064 54.840 -0.030 0.000 0.825 80 L CB 0.707 42.718 42.059 -0.081 0.000 1.157 80 L HN -0.415 7.697 8.230 0.015 0.127 0.565 81 A N -2.102 120.694 122.820 -0.040 0.000 2.313 81 A HA 0.480 4.789 4.320 -0.017 0.000 0.323 81 A C -1.551 176.012 177.584 -0.034 0.000 1.133 81 A CA -1.940 50.080 52.037 -0.028 0.000 0.847 81 A CB 0.517 19.504 19.000 -0.022 0.000 1.308 81 A HN 0.118 8.232 8.150 -0.061 0.000 0.475 82 P HA -0.020 4.384 4.420 -0.026 0.000 0.217 82 P C 1.031 178.316 177.300 -0.025 0.000 1.154 82 P CA 2.209 65.296 63.100 -0.022 0.000 0.841 82 P CB 0.109 31.800 31.700 -0.014 0.000 0.788 83 R N -2.647 117.840 120.500 -0.021 0.000 2.193 83 R HA -0.152 4.178 4.340 -0.017 0.000 0.213 83 R C 1.966 178.250 176.300 -0.027 0.000 1.055 83 R CA 2.581 58.669 56.100 -0.019 0.000 0.995 83 R CB -1.227 29.067 30.300 -0.011 0.000 0.893 83 R HN 0.335 8.595 8.270 -0.018 0.000 0.459 84 L N 0.311 121.512 121.223 -0.037 0.000 2.102 84 L HA -0.096 4.220 4.340 -0.040 0.000 0.202 84 L C 1.596 178.408 176.870 -0.097 0.000 1.076 84 L CA 2.012 56.819 54.840 -0.056 0.000 0.761 84 L CB -0.254 41.772 42.059 -0.055 0.000 0.921 84 L HN -0.405 7.693 8.230 -0.035 0.111 0.444 85 R N -0.367 120.074 120.500 -0.098 0.000 2.094 85 R HA -0.505 3.726 4.340 -0.181 0.000 0.239 85 R C 1.847 178.091 176.300 -0.093 0.000 1.137 85 R CA 4.074 60.102 56.100 -0.118 0.000 0.943 85 R CB -0.342 29.908 30.300 -0.084 0.000 0.850 85 R HN 0.452 8.536 8.270 -0.075 0.141 0.433 86 E N -2.252 117.912 120.200 -0.059 0.000 2.085 86 E HA -0.434 3.892 4.350 -0.039 0.000 0.194 86 E C 2.229 178.807 176.600 -0.036 0.000 0.994 86 E CA 3.218 59.593 56.400 -0.040 0.000 0.801 86 E CB -0.462 29.223 29.700 -0.026 0.000 0.743 86 E HN -0.511 7.819 8.360 -0.050 0.000 0.453 87 Q N -0.459 119.319 119.800 -0.037 0.000 2.123 87 Q HA -0.218 4.117 4.340 -0.008 0.000 0.199 87 Q C 2.657 178.645 176.000 -0.021 0.000 0.966 87 Q CA 2.679 58.471 55.803 -0.019 0.000 0.845 87 Q CB 0.066 28.799 28.738 -0.008 0.000 0.907 87 Q HN -0.709 7.451 8.270 -0.043 0.085 0.439 88 V N 0.998 120.861 119.914 -0.086 0.000 2.343 88 V HA -0.565 3.525 4.120 -0.050 0.000 0.247 88 V C 1.874 177.932 176.094 -0.060 0.000 1.051 88 V CA 4.469 66.678 62.300 -0.152 0.000 1.036 88 V CB -0.131 31.416 31.823 -0.461 0.000 0.654 88 V HN 0.566 8.476 8.190 -0.115 0.211 0.451 89 L N -1.824 119.359 121.223 -0.066 0.000 2.012 89 L HA -0.396 3.926 4.340 -0.030 0.000 0.210 89 L C 2.045 178.916 176.870 0.002 0.000 1.073 89 L CA 3.170 57.992 54.840 -0.031 0.000 0.748 89 L CB -0.677 41.360 42.059 -0.036 0.000 0.891 89 L HN 0.322 8.398 8.230 -0.084 0.104 0.431 90 R N -5.119 115.383 120.500 0.003 0.000 2.211 90 R HA -0.287 4.059 4.340 0.010 0.000 0.240 90 R C 0.937 177.258 176.300 0.034 0.000 1.144 90 R CA 2.482 58.591 56.100 0.015 0.000 0.992 90 R CB -0.262 30.046 30.300 0.013 0.000 0.869 90 R HN -0.710 7.486 8.270 -0.007 0.070 0.462 91 E N -3.524 116.712 120.200 0.059 0.000 2.201 91 E HA 0.026 4.416 4.350 0.066 0.000 0.193 91 E C 0.512 177.175 176.600 0.103 0.000 0.957 91 E CA 0.014 56.470 56.400 0.094 0.000 0.858 91 E CB 1.250 31.047 29.700 0.162 0.000 0.816 91 E HN -0.398 7.810 8.360 0.056 0.186 0.475 92 A N 0.887 123.775 122.820 0.113 0.000 2.580 92 A HA -0.270 4.215 4.320 0.160 -0.070 0.244 92 A C -0.371 177.246 177.584 0.054 0.000 1.045 92 A CA 1.310 53.408 52.037 0.102 0.000 0.761 92 A CB 0.341 19.374 19.000 0.055 0.000 0.962 92 A HN 0.214 8.214 8.150 0.093 0.206 0.512 93 I N -1.905 118.693 120.570 0.047 0.000 2.447 93 I HA 0.561 4.743 4.170 0.019 0.000 0.287 93 I C -2.452 173.674 176.117 0.014 0.000 1.023 93 I CA -4.113 57.201 61.300 0.024 0.000 1.083 93 I CB 2.257 40.269 38.000 0.019 0.000 1.245 93 I HN -0.387 7.881 8.210 0.058 -0.023 0.434 94 P HA 0.226 4.802 4.420 -0.001 -0.157 0.276 94 P C -1.112 176.187 177.300 -0.001 0.000 1.264 94 P CA -0.821 62.279 63.100 0.000 0.000 0.769 94 P CB -0.066 31.633 31.700 -0.003 0.000 0.840 95 L N 0.000 121.222 121.223 -0.002 0.000 2.949 95 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 95 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 95 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 95 L HN 0.000 8.228 8.230 -0.004 0.000 0.502