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 1v6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVMV FISSSLNSFR SEKRYSRSLT IAEFKCKLEL VVGSPASCME DATA SEQUENCE LELYGADDKF YSKLDQEDAL LGSYPVDDGC RIHVIDHSGS GPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N -0.982 114.715 115.700 -0.004 0.000 2.586 2 S HA 0.073 4.542 4.470 -0.002 0.000 0.277 2 S C -1.071 173.527 174.600 -0.003 0.000 1.131 2 S CA -0.121 58.078 58.200 -0.003 0.000 0.848 2 S CB 1.104 64.303 63.200 -0.001 0.000 1.091 2 S HN 0.007 8.314 8.310 -0.005 0.000 0.453 3 S N 1.487 117.186 115.700 -0.002 0.000 2.546 3 S HA 0.121 4.589 4.470 -0.003 0.000 0.290 3 S C -0.987 173.611 174.600 -0.002 0.000 1.262 3 S CA 1.677 59.876 58.200 -0.002 0.000 1.083 3 S CB 0.299 63.498 63.200 -0.001 0.000 0.859 3 S HN 0.540 8.849 8.310 -0.001 0.000 0.495 4 G N 3.897 112.695 108.800 -0.004 0.000 3.220 4 G HA2 -0.136 3.821 3.960 -0.004 0.000 0.636 4 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.636 4 G C -1.622 173.274 174.900 -0.008 0.000 1.226 4 G CA -0.708 44.389 45.100 -0.005 0.000 1.177 4 G HN 0.103 8.390 8.290 -0.005 0.000 0.527 5 S N 2.072 117.766 115.700 -0.010 0.000 2.441 5 S HA 0.250 4.709 4.470 -0.018 0.000 0.187 5 S C -1.752 172.837 174.600 -0.017 0.000 0.917 5 S CA 0.192 58.382 58.200 -0.016 0.000 1.078 5 S CB 0.680 63.871 63.200 -0.016 0.000 1.379 5 S HN -0.087 8.218 8.310 -0.009 0.000 0.399 6 S N 2.829 118.517 115.700 -0.020 0.000 2.614 6 S HA 0.184 4.640 4.470 -0.023 0.000 0.280 6 S C -2.162 172.424 174.600 -0.022 0.000 1.111 6 S CA 0.305 58.494 58.200 -0.020 0.000 0.847 6 S CB 1.180 64.373 63.200 -0.012 0.000 1.079 6 S HN 0.104 8.402 8.310 -0.020 0.000 0.452 7 G N 0.570 109.355 108.800 -0.024 0.000 2.510 7 G HA2 0.565 4.514 3.960 -0.017 0.000 0.277 7 G HA3 0.565 4.504 3.960 -0.034 0.000 0.277 7 G C -2.628 172.262 174.900 -0.017 0.000 1.223 7 G CA 0.554 45.640 45.100 -0.023 0.000 0.887 7 G HN -0.148 8.128 8.290 -0.023 0.000 0.485 8 V N -2.687 117.219 119.914 -0.013 0.000 2.686 8 V HA 0.433 4.555 4.120 0.004 0.000 0.306 8 V C -1.029 175.073 176.094 0.015 0.000 1.065 8 V CA -2.286 60.017 62.300 0.004 0.000 0.894 8 V CB 3.126 34.955 31.823 0.011 0.000 1.004 8 V HN 0.238 8.315 8.190 -0.012 0.106 0.424 9 M N 6.128 125.737 119.600 0.014 0.000 2.143 9 M HA 0.089 4.553 4.480 -0.028 0.000 0.348 9 M C -1.065 175.275 176.300 0.068 0.000 1.375 9 M CA 0.618 55.919 55.300 0.003 0.000 1.124 9 M CB 0.347 32.933 32.600 -0.022 0.000 1.669 9 M HN 0.455 8.756 8.290 0.017 0.000 0.469 10 V N -1.579 118.393 119.914 0.097 0.000 2.914 10 V HA 0.492 4.762 4.120 0.251 0.000 0.314 10 V C -2.224 173.963 176.094 0.155 0.000 1.084 10 V CA -3.631 58.786 62.300 0.195 0.000 0.963 10 V CB 2.899 34.853 31.823 0.218 0.000 1.025 10 V HN -0.148 8.099 8.190 0.095 0.000 0.432 11 F N 3.566 123.586 119.950 0.117 0.000 2.368 11 F HA 0.342 5.091 4.527 0.114 -0.153 0.362 11 F C 0.011 175.874 175.800 0.105 0.000 1.137 11 F CA -1.202 56.858 58.000 0.100 0.000 1.161 11 F CB 0.318 39.348 39.000 0.050 0.000 1.265 11 F HN -0.157 8.472 8.300 0.547 0.000 0.530 12 I N 5.358 126.058 120.570 0.217 0.000 2.474 12 I HA 0.604 5.091 4.170 0.151 -0.226 0.287 12 I C -0.375 175.800 176.117 0.098 0.000 1.048 12 I CA -0.880 60.514 61.300 0.158 0.000 1.383 12 I CB 0.189 38.293 38.000 0.175 0.000 1.412 12 I HN -0.066 8.239 8.210 0.160 0.000 0.531 13 S N 4.906 120.613 115.700 0.012 0.000 2.740 13 S HA 0.433 4.898 4.470 -0.008 0.000 0.300 13 S C -1.854 172.599 174.600 -0.245 0.000 1.147 13 S CA -2.018 56.141 58.200 -0.068 0.000 0.871 13 S CB 1.877 65.076 63.200 -0.002 0.000 1.173 13 S HN 0.843 9.058 8.310 -0.015 0.085 0.510 14 S N -1.188 114.330 115.700 -0.304 0.000 2.583 14 S HA 0.366 4.777 4.470 -0.542 -0.266 0.294 14 S C 0.366 174.839 174.600 -0.212 0.000 1.121 14 S CA -0.544 57.455 58.200 -0.334 0.000 0.910 14 S CB 2.840 65.939 63.200 -0.169 0.000 1.102 14 S HN 0.345 8.536 8.310 -0.197 0.000 0.451 15 S N 4.177 119.757 115.700 -0.199 0.000 2.440 15 S HA -0.280 4.205 4.470 0.026 0.000 0.240 15 S C 0.943 175.523 174.600 -0.033 0.000 1.014 15 S CA 2.375 60.549 58.200 -0.044 0.000 0.980 15 S CB -0.206 62.983 63.200 -0.018 0.000 0.775 15 S HN 0.417 8.560 8.310 -0.278 0.000 0.499 16 L N -3.122 118.070 121.223 -0.052 0.000 2.044 16 L HA -0.142 4.186 4.340 -0.019 0.000 0.205 16 L C 0.391 177.256 176.870 -0.009 0.000 1.075 16 L CA 1.700 56.523 54.840 -0.028 0.000 0.747 16 L CB -0.061 41.979 42.059 -0.032 0.000 0.903 16 L HN -0.140 8.003 8.230 -0.084 0.037 0.435 17 N N -1.874 116.819 118.700 -0.012 0.000 2.529 17 N HA 0.005 4.761 4.740 0.027 0.000 0.278 17 N C 0.181 175.716 175.510 0.041 0.000 1.146 17 N CA 0.407 53.469 53.050 0.021 0.000 0.980 17 N CB 1.175 39.679 38.487 0.028 0.000 1.124 17 N HN -0.720 7.560 8.380 -0.037 0.078 0.458 18 S N 2.321 118.066 115.700 0.075 0.000 2.338 18 S HA -0.161 4.348 4.470 0.065 0.000 0.218 18 S C 0.278 174.961 174.600 0.139 0.000 1.032 18 S CA 2.495 60.755 58.200 0.100 0.000 0.999 18 S CB 0.308 63.579 63.200 0.118 0.000 0.905 18 S HN 0.366 8.723 8.310 0.078 0.000 0.439 19 F N -0.008 119.956 119.950 0.025 0.000 2.461 19 F HA 0.069 4.618 4.527 0.036 0.000 0.332 19 F C -0.803 175.031 175.800 0.057 0.000 1.073 19 F CA -0.674 57.349 58.000 0.040 0.000 1.017 19 F CB 1.719 40.745 39.000 0.042 0.000 1.301 19 F HN -0.294 8.182 8.300 0.294 0.000 0.492 20 R N 1.061 121.581 120.500 0.034 0.000 2.560 20 R HA 0.032 4.473 4.340 0.086 -0.049 0.270 20 R C -0.713 175.765 176.300 0.296 0.000 1.074 20 R CA 0.340 56.528 56.100 0.147 0.000 1.140 20 R CB 0.767 31.151 30.300 0.140 0.000 1.073 20 R HN 0.267 8.213 8.270 -0.540 0.000 0.527 21 S N 0.047 115.857 115.700 0.184 0.000 2.747 21 S HA 0.233 4.785 4.470 0.136 0.000 0.300 21 S C -2.045 172.549 174.600 -0.010 0.000 1.121 21 S CA -0.746 57.520 58.200 0.110 0.000 0.995 21 S CB 1.735 64.982 63.200 0.079 0.000 1.113 21 S HN 0.878 9.152 8.310 0.150 0.127 0.547 22 E N 1.360 121.509 120.200 -0.085 0.000 2.255 22 E HA 0.126 4.223 4.350 -0.423 0.000 0.245 22 E C -0.981 175.530 176.600 -0.149 0.000 0.909 22 E CA -0.887 55.366 56.400 -0.245 0.000 0.747 22 E CB 0.887 30.422 29.700 -0.275 0.000 1.215 22 E HN 0.237 8.576 8.360 -0.035 0.000 0.424 23 K N 4.458 124.793 120.400 -0.108 0.000 2.349 23 K HA 0.432 4.636 4.320 -0.193 0.000 0.243 23 K C -2.401 174.038 176.600 -0.267 0.000 1.058 23 K CA -1.898 54.293 56.287 -0.160 0.000 0.871 23 K CB 3.762 36.245 32.500 -0.029 0.000 1.337 23 K HN -0.092 8.116 8.250 -0.070 0.000 0.469 24 R N -0.998 119.124 120.500 -0.631 0.000 2.725 24 R HA 0.278 4.602 4.340 -0.224 -0.118 0.277 24 R C -2.138 173.606 176.300 -0.927 0.000 0.987 24 R CA -0.915 54.882 56.100 -0.506 0.000 0.901 24 R CB 3.060 33.193 30.300 -0.277 0.000 1.207 24 R HN 0.081 7.853 8.270 -0.831 0.000 0.463 25 Y N 1.607 121.853 120.300 -0.091 0.000 2.519 25 Y HA 0.198 4.702 4.550 -0.076 0.000 0.336 25 Y C -1.146 174.665 175.900 -0.148 0.000 1.089 25 Y CA -1.617 56.402 58.100 -0.135 0.000 1.025 25 Y CB 3.020 41.303 38.460 -0.295 0.000 1.318 25 Y HN 0.022 8.295 8.280 -0.013 0.000 0.452 26 S N 1.029 116.746 115.700 0.029 0.000 2.572 26 S HA 0.047 4.509 4.470 -0.013 0.000 0.279 26 S C 1.352 175.931 174.600 -0.034 0.000 1.341 26 S CA -0.679 57.518 58.200 -0.006 0.000 1.043 26 S CB 0.726 63.928 63.200 0.003 0.000 0.887 26 S HN 0.322 8.665 8.310 0.054 0.000 0.516 27 R N 4.702 125.185 120.500 -0.028 0.000 2.339 27 R HA -0.094 4.268 4.340 -0.061 -0.059 0.199 27 R C 0.257 176.546 176.300 -0.018 0.000 1.018 27 R CA 1.656 57.737 56.100 -0.032 0.000 1.036 27 R CB -0.327 29.965 30.300 -0.013 0.000 0.899 27 R HN 0.479 8.739 8.270 -0.017 0.000 0.473 28 S N -2.880 112.813 115.700 -0.010 0.000 2.535 28 S HA -0.001 4.471 4.470 0.004 0.000 0.214 28 S C -0.363 174.245 174.600 0.013 0.000 0.980 28 S CA 0.286 58.488 58.200 0.003 0.000 0.907 28 S CB 1.081 64.285 63.200 0.006 0.000 0.790 28 S HN -0.729 7.499 8.310 -0.010 0.076 0.510 29 L N 4.092 125.316 121.223 0.002 0.000 2.485 29 L HA -0.019 4.351 4.340 0.050 0.000 0.279 29 L C -0.239 176.661 176.870 0.050 0.000 1.124 29 L CA -0.022 54.834 54.840 0.027 0.000 0.888 29 L CB -0.112 41.958 42.059 0.020 0.000 1.217 29 L HN -0.564 7.479 8.230 -0.022 0.174 0.464 30 T N 2.883 117.481 114.554 0.073 0.000 2.934 30 T HA -0.133 4.455 4.350 0.086 -0.186 0.306 30 T C 1.803 176.592 174.700 0.149 0.000 1.042 30 T CA 0.155 62.311 62.100 0.092 0.000 1.145 30 T CB 0.483 69.393 68.868 0.071 0.000 0.982 30 T HN 0.027 8.305 8.240 0.064 0.000 0.544 31 I N 6.147 126.822 120.570 0.175 0.000 2.147 31 I HA -0.589 3.791 4.170 0.350 0.000 0.245 31 I C 1.812 178.018 176.117 0.148 0.000 1.059 31 I CA 3.145 64.577 61.300 0.219 0.000 1.320 31 I CB -2.285 35.830 38.000 0.192 0.000 1.021 31 I HN 0.061 8.367 8.210 0.161 0.000 0.415 32 A N -2.252 120.627 122.820 0.099 0.000 1.865 32 A HA -0.439 3.902 4.320 0.035 0.000 0.217 32 A C 1.928 179.553 177.584 0.068 0.000 1.191 32 A CA 3.288 55.361 52.037 0.060 0.000 0.623 32 A CB -0.784 18.245 19.000 0.048 0.000 0.826 32 A HN -0.327 7.889 8.150 0.097 -0.007 0.444 33 E N -1.292 118.966 120.200 0.096 0.000 2.051 33 E HA -0.353 4.044 4.350 0.079 0.000 0.192 33 E C 2.261 178.961 176.600 0.166 0.000 0.991 33 E CA 2.884 59.349 56.400 0.108 0.000 0.799 33 E CB -0.130 29.631 29.700 0.101 0.000 0.748 33 E HN -0.716 7.632 8.360 0.098 0.071 0.449 34 F N 0.481 120.421 119.950 -0.017 0.000 2.085 34 F HA -0.439 4.047 4.527 -0.068 0.000 0.299 34 F C 1.643 177.374 175.800 -0.116 0.000 1.096 34 F CA 1.931 59.878 58.000 -0.088 0.000 1.227 34 F CB -0.278 38.650 39.000 -0.120 0.000 0.983 34 F HN 0.655 8.991 8.300 0.282 0.133 0.482 35 K N -1.340 118.983 120.400 -0.128 0.000 2.026 35 K HA -0.410 3.622 4.320 -0.481 0.000 0.208 35 K C 2.223 178.765 176.600 -0.096 0.000 1.048 35 K CA 3.843 59.981 56.287 -0.248 0.000 0.929 35 K CB -0.526 31.871 32.500 -0.173 0.000 0.713 35 K HN -0.234 8.010 8.250 -0.015 -0.004 0.439 36 C N -2.880 116.415 119.300 -0.007 0.000 2.397 36 C HA -0.342 4.409 4.460 0.007 -0.287 0.282 36 C C 1.183 176.201 174.990 0.047 0.000 1.252 36 C CA 3.201 62.234 59.018 0.024 0.000 1.811 36 C CB -0.120 27.649 27.740 0.049 0.000 2.027 36 C HN -0.495 7.668 8.230 0.015 0.076 0.503 37 K N -1.905 118.545 120.400 0.084 0.000 2.005 37 K HA -0.168 4.243 4.320 0.152 0.000 0.206 37 K C 2.129 178.785 176.600 0.094 0.000 1.044 37 K CA 2.679 59.064 56.287 0.162 0.000 0.942 37 K CB 0.081 32.807 32.500 0.377 0.000 0.727 37 K HN -0.656 7.488 8.250 0.088 0.159 0.439 38 L N -0.980 120.223 121.223 -0.033 0.000 2.197 38 L HA -0.360 3.976 4.340 -0.007 0.000 0.215 38 L C 2.218 179.064 176.870 -0.039 0.000 1.095 38 L CA 2.956 57.745 54.840 -0.085 0.000 0.764 38 L CB -1.173 40.718 42.059 -0.279 0.000 0.897 38 L HN -0.379 7.715 8.230 -0.144 0.050 0.436 39 E N -0.232 119.951 120.200 -0.030 0.000 2.171 39 E HA -0.300 4.252 4.350 -0.028 -0.219 0.197 39 E C 2.615 179.218 176.600 0.005 0.000 0.997 39 E CA 3.001 59.393 56.400 -0.014 0.000 0.810 39 E CB -0.183 29.514 29.700 -0.004 0.000 0.738 39 E HN 0.212 8.420 8.360 -0.032 0.132 0.467 40 L N -3.280 117.958 121.223 0.026 0.000 2.416 40 L HA -0.155 4.198 4.340 0.022 0.000 0.216 40 L C 1.148 178.038 176.870 0.034 0.000 1.098 40 L CA 1.861 56.720 54.840 0.032 0.000 0.840 40 L CB 0.181 42.267 42.059 0.046 0.000 0.981 40 L HN 0.323 8.430 8.230 0.042 0.149 0.462 41 V N -1.751 118.188 119.914 0.041 0.000 2.255 41 V HA -0.186 3.964 4.120 0.050 0.000 0.243 41 V C 1.172 177.272 176.094 0.010 0.000 1.038 41 V CA 3.074 65.399 62.300 0.042 0.000 1.008 41 V CB 0.479 32.343 31.823 0.070 0.000 0.645 41 V HN -0.661 7.401 8.190 0.042 0.153 0.449 42 V N -7.625 112.280 119.914 -0.014 0.000 3.235 42 V HA -0.018 4.086 4.120 -0.025 0.000 0.259 42 V C 1.270 177.354 176.094 -0.017 0.000 1.133 42 V CA -0.502 61.781 62.300 -0.028 0.000 1.128 42 V CB 0.047 31.837 31.823 -0.056 0.000 0.757 42 V HN 0.163 8.229 8.190 -0.024 0.109 0.469 43 G N 0.329 109.124 108.800 -0.008 0.000 2.168 43 G HA2 -0.371 3.710 3.960 0.002 0.000 0.263 43 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.263 43 G C -0.521 174.376 174.900 -0.006 0.000 0.977 43 G CA 0.963 46.062 45.100 -0.003 0.000 0.659 43 G HN -0.470 7.689 8.290 -0.005 0.127 0.533 44 S N 0.399 116.091 115.700 -0.013 0.000 2.745 44 S HA 0.355 4.821 4.470 -0.005 0.000 0.292 44 S C -2.047 172.546 174.600 -0.012 0.000 1.133 44 S CA -2.446 55.748 58.200 -0.011 0.000 0.998 44 S CB 0.892 64.085 63.200 -0.012 0.000 1.087 44 S HN -0.406 7.823 8.310 -0.021 0.068 0.551 45 P HA 0.177 4.774 4.420 -0.010 -0.184 0.276 45 P C -0.181 177.108 177.300 -0.019 0.000 1.235 45 P CA -0.482 62.613 63.100 -0.009 0.000 0.772 45 P CB 1.055 32.753 31.700 -0.004 0.000 0.871 46 A N 4.766 127.569 122.820 -0.029 0.000 2.119 46 A HA -0.233 4.047 4.320 -0.066 0.000 0.217 46 A C 1.120 178.680 177.584 -0.041 0.000 1.153 46 A CA 2.649 54.656 52.037 -0.050 0.000 0.692 46 A CB -0.410 18.556 19.000 -0.056 0.000 0.799 46 A HN 0.500 8.988 8.150 -0.023 -0.353 0.458 47 S N -3.967 111.716 115.700 -0.029 0.000 2.650 47 S HA -0.119 4.331 4.470 -0.035 0.000 0.219 47 S C -0.444 174.129 174.600 -0.045 0.000 0.960 47 S CA 1.349 59.530 58.200 -0.032 0.000 0.925 47 S CB -0.816 62.370 63.200 -0.022 0.000 0.775 47 S HN 0.115 8.377 8.310 -0.022 0.035 0.525 48 C N -1.081 118.199 119.300 -0.033 0.000 2.646 48 C HA 0.123 4.528 4.460 -0.090 0.000 0.428 48 C C -0.239 174.762 174.990 0.019 0.000 1.492 48 C CA -0.684 58.317 59.018 -0.029 0.000 2.538 48 C CB 2.304 30.058 27.740 0.023 0.000 2.609 48 C HN -0.332 7.688 8.230 -0.022 0.197 0.594 49 M N 2.832 122.469 119.600 0.062 0.000 2.247 49 M HA -0.157 4.727 4.480 0.218 -0.273 0.318 49 M C -1.397 174.959 176.300 0.094 0.000 1.054 49 M CA 1.514 56.877 55.300 0.104 0.000 1.117 49 M CB 0.980 33.578 32.600 -0.004 0.000 1.515 49 M HN -0.251 8.055 8.290 0.026 0.000 0.442 50 E N 0.151 120.452 120.200 0.168 0.000 2.263 50 E HA 0.364 4.740 4.350 0.043 0.000 0.264 50 E C -1.022 175.598 176.600 0.033 0.000 0.923 50 E CA -1.608 54.860 56.400 0.113 0.000 0.802 50 E CB 4.013 33.855 29.700 0.236 0.000 1.228 50 E HN -0.081 8.273 8.360 0.187 0.119 0.417 51 L N 1.195 122.422 121.223 0.007 0.000 2.330 51 L HA 0.482 4.929 4.340 -0.025 -0.121 0.271 51 L C -0.185 176.734 176.870 0.081 0.000 1.013 51 L CA -0.990 53.840 54.840 -0.017 0.000 0.816 51 L CB 2.571 44.550 42.059 -0.133 0.000 1.287 51 L HN 0.345 8.580 8.230 0.010 0.000 0.435 52 E N -0.832 119.455 120.200 0.145 0.000 2.308 52 E HA 0.275 4.669 4.350 0.074 0.000 0.275 52 E C -1.997 174.678 176.600 0.125 0.000 0.890 52 E CA -1.070 55.444 56.400 0.190 0.000 0.754 52 E CB 3.889 33.894 29.700 0.509 0.000 1.207 52 E HN 0.105 8.552 8.360 0.146 0.000 0.426 53 L N 4.801 125.927 121.223 -0.162 0.000 2.297 53 L HA 0.579 5.079 4.340 0.012 -0.152 0.277 53 L C -2.281 174.401 176.870 -0.313 0.000 1.040 53 L CA -1.174 53.570 54.840 -0.159 0.000 0.867 53 L CB 1.081 43.014 42.059 -0.210 0.000 1.244 53 L HN -0.061 7.935 8.230 -0.391 0.000 0.433 54 Y N 5.903 126.083 120.300 -0.200 0.000 2.310 54 Y HA 0.174 4.623 4.550 -0.263 -0.056 0.326 54 Y C 0.654 176.292 175.900 -0.436 0.000 1.151 54 Y CA -0.270 57.678 58.100 -0.254 0.000 1.195 54 Y CB 2.019 40.412 38.460 -0.112 0.000 1.210 54 Y HN 0.195 8.658 8.280 0.305 0.000 0.483 55 G N 1.398 109.872 108.800 -0.543 0.000 2.421 55 G HA2 -0.177 3.267 3.960 -0.860 0.000 0.238 55 G HA3 -0.177 3.399 3.960 -0.640 0.000 0.238 55 G C -0.966 173.797 174.900 -0.228 0.000 1.544 55 G CA -0.322 44.401 45.100 -0.628 0.000 1.044 55 G HN 0.658 8.514 8.290 -0.508 0.129 0.537 56 A N 0.248 122.983 122.820 -0.142 0.000 1.849 56 A HA -0.137 4.115 4.320 -0.114 0.000 0.214 56 A C 0.909 178.443 177.584 -0.083 0.000 1.269 56 A CA 1.766 53.746 52.037 -0.094 0.000 0.605 56 A CB -0.049 18.920 19.000 -0.052 0.000 0.937 56 A HN 0.260 8.341 8.150 -0.115 0.000 0.461 57 D N -0.112 120.262 120.400 -0.044 0.000 2.848 57 D HA -0.103 4.502 4.640 -0.058 0.000 0.232 57 D C -1.228 175.066 176.300 -0.010 0.000 1.107 57 D CA -0.624 53.356 54.000 -0.033 0.000 1.020 57 D CB -1.280 39.515 40.800 -0.008 0.000 1.148 57 D HN -0.123 8.233 8.370 -0.024 0.000 0.453 58 D N -1.679 118.707 120.400 -0.023 0.000 3.091 58 D HA -0.399 4.286 4.640 0.075 0.000 0.215 58 D C -1.623 174.806 176.300 0.216 0.000 1.214 58 D CA 1.538 55.575 54.000 0.062 0.000 0.870 58 D CB -0.630 40.130 40.800 -0.067 0.000 0.874 58 D HN 0.072 8.323 8.370 -0.070 0.077 0.393 59 K N -0.005 120.509 120.400 0.190 0.000 2.575 59 K HA 0.173 4.611 4.320 0.197 0.000 0.236 59 K C -0.645 175.972 176.600 0.028 0.000 0.976 59 K CA -1.722 54.654 56.287 0.147 0.000 0.985 59 K CB 1.350 33.930 32.500 0.134 0.000 1.198 59 K HN -0.381 8.015 8.250 0.092 -0.091 0.464 60 F N 6.834 126.615 119.950 -0.282 0.000 2.635 60 F HA -0.375 3.632 4.527 -1.061 -0.117 0.379 60 F C -0.936 174.861 175.800 -0.005 0.000 1.094 60 F CA 2.143 59.783 58.000 -0.600 0.000 1.300 60 F CB 0.447 39.072 39.000 -0.627 0.000 1.035 60 F HN 0.557 8.919 8.300 0.104 0.000 0.581 61 Y N 5.033 124.743 120.300 -0.984 0.000 2.687 61 Y HA 0.177 4.542 4.550 -0.309 0.000 0.246 61 Y C -0.454 174.955 175.900 -0.818 0.000 1.061 61 Y CA 0.205 57.937 58.100 -0.614 0.000 1.400 61 Y CB 1.379 39.614 38.460 -0.375 0.000 1.325 61 Y HN 0.450 8.089 8.280 -1.069 0.000 0.498 62 S N -4.313 110.975 115.700 -0.687 0.000 2.704 62 S HA 0.195 4.455 4.470 -0.350 0.000 0.296 62 S C -2.345 171.927 174.600 -0.545 0.000 1.138 62 S CA -0.916 57.000 58.200 -0.473 0.000 0.875 62 S CB 2.149 65.282 63.200 -0.112 0.000 1.151 62 S HN -0.251 7.718 8.310 -0.569 0.000 0.500 63 K N 1.236 121.521 120.400 -0.191 0.000 2.164 63 K HA 0.127 4.380 4.320 -0.112 0.000 0.258 63 K C -0.214 176.240 176.600 -0.244 0.000 0.951 63 K CA -1.136 55.095 56.287 -0.094 0.000 0.844 63 K CB 1.708 34.287 32.500 0.132 0.000 1.099 63 K HN 0.240 8.460 8.250 -0.049 0.000 0.435 64 L N 3.765 124.839 121.223 -0.247 0.000 2.648 64 L HA 0.138 4.166 4.340 -0.521 0.000 0.238 64 L C -0.641 176.220 176.870 -0.015 0.000 1.316 64 L CA -1.970 52.716 54.840 -0.257 0.000 1.241 64 L CB -3.119 38.820 42.059 -0.200 0.000 1.499 64 L HN 0.572 8.712 8.230 -0.149 0.000 0.411 65 D N 0.105 120.536 120.400 0.052 0.000 2.162 65 D HA -0.102 4.563 4.640 0.042 0.000 0.205 65 D C 0.388 176.752 176.300 0.106 0.000 0.964 65 D CA 1.311 55.354 54.000 0.073 0.000 0.847 65 D CB 1.232 42.077 40.800 0.076 0.000 0.988 65 D HN -0.527 7.826 8.370 0.066 0.056 0.480 66 Q N -0.401 119.507 119.800 0.181 0.000 2.275 66 Q HA -0.177 4.226 4.340 0.106 0.000 0.293 66 Q C 0.936 177.022 176.000 0.142 0.000 1.129 66 Q CA 1.353 57.252 55.803 0.160 0.000 0.971 66 Q CB 0.216 29.063 28.738 0.182 0.000 1.098 66 Q HN -0.599 7.828 8.270 0.262 0.000 0.386 67 E N 4.963 125.216 120.200 0.088 0.000 2.276 67 E HA -0.107 4.298 4.350 0.093 0.000 0.193 67 E C 0.705 177.345 176.600 0.067 0.000 0.983 67 E CA 2.419 58.865 56.400 0.076 0.000 0.861 67 E CB 0.289 30.018 29.700 0.049 0.000 0.817 67 E HN 0.337 8.738 8.360 0.069 0.000 0.485 68 D N -1.099 119.333 120.400 0.053 0.000 2.319 68 D HA -0.008 4.654 4.640 0.036 0.000 0.230 68 D C -1.396 174.923 176.300 0.032 0.000 1.094 68 D CA -0.038 53.984 54.000 0.036 0.000 0.856 68 D CB 0.017 40.831 40.800 0.022 0.000 0.915 68 D HN 0.102 8.503 8.370 0.052 0.000 0.517 69 A N -1.153 121.699 122.820 0.054 0.000 2.282 69 A HA 0.241 4.556 4.320 -0.008 0.000 0.319 69 A C -1.718 175.903 177.584 0.062 0.000 1.121 69 A CA -0.642 51.415 52.037 0.034 0.000 0.836 69 A CB 2.044 21.064 19.000 0.033 0.000 1.146 69 A HN -0.730 7.376 8.150 0.085 0.095 0.494 70 L N 0.021 121.261 121.223 0.030 0.000 2.307 70 L HA 0.157 4.529 4.340 0.054 0.000 0.284 70 L C -0.822 176.086 176.870 0.064 0.000 1.023 70 L CA -1.753 53.111 54.840 0.039 0.000 0.810 70 L CB 1.693 43.759 42.059 0.011 0.000 1.231 70 L HN 0.144 8.366 8.230 -0.015 0.000 0.423 71 L N 3.785 125.043 121.223 0.059 0.000 2.742 71 L HA -0.349 4.083 4.340 0.153 0.000 0.275 71 L C -0.900 175.990 176.870 0.033 0.000 1.141 71 L CA 1.625 56.492 54.840 0.044 0.000 0.987 71 L CB -0.834 41.144 42.059 -0.135 0.000 1.319 71 L HN -0.119 8.133 8.230 0.037 0.000 0.478 72 G N 2.708 111.561 108.800 0.088 0.000 3.768 72 G HA2 -0.222 3.774 3.960 0.060 0.000 0.214 72 G HA3 -0.222 3.753 3.960 0.025 0.000 0.214 72 G C 0.632 175.559 174.900 0.045 0.000 1.058 72 G CA 0.594 45.727 45.100 0.055 0.000 0.890 72 G HN -0.174 8.224 8.290 0.179 0.000 0.393 73 S N 3.044 118.735 115.700 -0.015 0.000 2.440 73 S HA -0.275 4.152 4.470 -0.071 0.000 0.240 73 S C 0.542 175.060 174.600 -0.138 0.000 1.014 73 S CA 2.605 60.737 58.200 -0.112 0.000 0.980 73 S CB 0.266 63.338 63.200 -0.214 0.000 0.775 73 S HN -0.444 7.857 8.310 -0.014 0.000 0.499 74 Y N 1.515 121.822 120.300 0.012 0.000 2.295 74 Y HA 0.131 4.687 4.550 0.010 0.000 0.331 74 Y C -1.110 174.808 175.900 0.030 0.000 1.311 74 Y CA -2.644 55.466 58.100 0.017 0.000 1.430 74 Y CB -0.239 38.234 38.460 0.021 0.000 1.339 74 Y HN -0.496 7.847 8.280 0.176 0.043 0.552 75 P HA -0.020 4.490 4.420 0.149 0.000 0.232 75 P C -2.238 175.173 177.300 0.186 0.000 1.738 75 P CA -0.165 63.056 63.100 0.201 0.000 0.948 75 P CB -1.822 30.012 31.700 0.224 0.000 1.943 76 V N -1.883 118.116 119.914 0.143 0.000 3.166 76 V HA 0.160 4.319 4.120 0.065 0.000 0.317 76 V C -2.020 174.119 176.094 0.074 0.000 1.136 76 V CA -2.271 60.084 62.300 0.091 0.000 1.035 76 V CB 2.651 34.526 31.823 0.086 0.000 1.110 76 V HN -0.060 8.139 8.190 0.153 0.083 0.450 77 D N 0.726 121.162 120.400 0.061 0.000 2.742 77 D HA 0.191 4.861 4.640 0.050 0.000 0.262 77 D C -1.807 174.533 176.300 0.067 0.000 1.240 77 D CA -0.678 53.356 54.000 0.056 0.000 0.752 77 D CB 3.261 44.093 40.800 0.054 0.000 1.290 77 D HN -0.399 8.007 8.370 0.060 0.000 0.420 78 D N -0.658 119.779 120.400 0.061 0.000 2.376 78 D HA -0.231 4.616 4.640 0.080 -0.158 0.278 78 D C 0.461 176.826 176.300 0.108 0.000 1.384 78 D CA 1.405 55.450 54.000 0.075 0.000 1.033 78 D CB -1.100 39.731 40.800 0.051 0.000 1.102 78 D HN 0.314 8.713 8.370 0.048 0.000 0.530 79 G N 3.089 111.988 108.800 0.165 0.000 2.977 79 G HA2 -0.263 3.910 3.960 0.355 0.000 0.211 79 G HA3 -0.263 3.782 3.960 0.142 0.000 0.211 79 G C -0.135 174.874 174.900 0.181 0.000 0.994 79 G CA -0.282 44.948 45.100 0.217 0.000 0.795 79 G HN 0.285 8.682 8.290 0.178 0.000 0.518 80 C N 0.915 120.296 119.300 0.136 0.000 2.876 80 C HA -0.150 4.312 4.460 0.002 0.000 0.284 80 C C -1.248 173.834 174.990 0.153 0.000 1.458 80 C CA 2.618 61.681 59.018 0.075 0.000 2.113 80 C CB 1.758 29.524 27.740 0.043 0.000 2.154 80 C HN 0.260 8.565 8.230 0.125 0.000 0.694 81 R N -0.419 120.146 120.500 0.110 0.000 2.575 81 R HA 0.383 4.997 4.340 0.267 -0.113 0.293 81 R C -2.216 174.203 176.300 0.199 0.000 0.983 81 R CA -1.136 55.060 56.100 0.159 0.000 0.887 81 R CB 2.885 33.204 30.300 0.031 0.000 1.184 81 R HN -0.154 8.153 8.270 0.061 0.000 0.445 82 I N 7.344 128.043 120.570 0.216 0.000 2.371 82 I HA 0.623 5.199 4.170 0.222 -0.274 0.282 82 I C -1.530 174.680 176.117 0.156 0.000 1.031 82 I CA -2.505 58.915 61.300 0.200 0.000 1.180 82 I CB 0.117 38.249 38.000 0.220 0.000 1.336 82 I HN 1.164 9.368 8.210 0.237 0.148 0.467 83 H N 9.175 128.307 119.070 0.104 0.000 2.782 83 H HA 0.139 4.674 4.556 -0.035 0.000 0.285 83 H C -1.047 174.306 175.328 0.043 0.000 1.093 83 H CA -1.337 54.726 56.048 0.025 0.000 1.410 83 H CB 0.165 29.891 29.762 -0.061 0.000 1.439 83 H HN -0.099 8.432 8.280 0.417 0.000 0.469 84 V N 9.206 128.951 119.914 -0.281 0.000 2.427 84 V HA 0.082 4.357 4.120 -0.119 -0.226 0.268 84 V C -0.432 175.513 176.094 -0.248 0.000 1.046 84 V CA -0.254 61.920 62.300 -0.211 0.000 0.970 84 V CB 0.488 32.193 31.823 -0.198 0.000 1.001 84 V HN 0.351 8.192 8.190 -0.359 0.134 0.476 85 I N 8.884 129.405 120.570 -0.081 0.000 2.294 85 I HA -0.024 4.080 4.170 -0.111 0.000 0.295 85 I C -1.008 175.048 176.117 -0.102 0.000 1.098 85 I CA -0.635 60.619 61.300 -0.076 0.000 1.277 85 I CB -0.230 37.768 38.000 -0.004 0.000 1.434 85 I HN 1.071 9.146 8.210 -0.005 0.133 0.498 86 D N 8.626 128.950 120.400 -0.128 0.000 2.356 86 D HA -0.177 4.437 4.640 -0.044 0.000 0.272 86 D C -0.474 175.762 176.300 -0.106 0.000 1.337 86 D CA 0.208 54.158 54.000 -0.083 0.000 0.970 86 D CB 0.078 40.833 40.800 -0.075 0.000 1.092 86 D HN 0.363 8.646 8.370 -0.144 0.000 0.516 87 H N 4.856 123.911 119.070 -0.025 0.000 2.525 87 H HA -0.034 4.516 4.556 -0.010 0.000 0.275 87 H C 0.901 176.221 175.328 -0.014 0.000 0.984 87 H CA 1.790 57.829 56.048 -0.016 0.000 1.264 87 H CB 0.591 30.344 29.762 -0.015 0.000 1.432 87 H HN -0.007 8.357 8.280 0.140 0.000 0.549 88 S N -1.968 113.782 115.700 0.084 0.000 2.351 88 S HA -0.346 4.155 4.470 0.052 0.000 0.220 88 S C 1.151 175.765 174.600 0.023 0.000 1.035 88 S CA 2.252 60.478 58.200 0.044 0.000 1.031 88 S CB 0.319 63.532 63.200 0.021 0.000 0.928 88 S HN -0.280 8.102 8.310 0.072 -0.029 0.433 89 G N 0.301 109.103 108.800 0.004 0.000 4.686 89 G HA2 -0.344 3.706 3.960 -0.018 0.000 0.235 89 G HA3 -0.344 3.616 3.960 0.000 0.000 0.235 89 G C -0.803 174.094 174.900 -0.006 0.000 1.589 89 G CA -0.486 44.611 45.100 -0.006 0.000 1.172 89 G HN -0.060 8.750 8.290 -0.004 -0.522 0.660 90 S N 1.642 117.342 115.700 -0.000 0.000 3.547 90 S HA -0.443 4.027 4.470 0.001 0.000 0.832 90 S C -0.415 174.184 174.600 -0.002 0.000 1.254 90 S CA 1.229 59.429 58.200 -0.001 0.000 0.991 90 S CB 0.305 63.503 63.200 -0.002 0.000 0.544 90 S HN -0.280 8.032 8.310 0.004 0.000 0.369 91 G N 1.220 110.020 108.800 -0.001 0.000 2.684 91 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.107 91 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.107 91 G C -2.685 172.215 174.900 -0.000 0.000 1.201 91 G CA 1.058 46.157 45.100 -0.001 0.000 1.113 91 G HN -0.134 8.156 8.290 -0.000 0.000 0.356 92 P HA 0.188 4.609 4.420 0.001 0.000 0.214 92 P C -0.099 177.201 177.300 0.001 0.000 1.162 92 P CA 0.364 63.465 63.100 0.001 0.000 0.871 92 P CB 0.394 32.094 31.700 0.001 0.000 0.783 93 S N -2.951 112.750 115.700 0.001 0.000 2.593 93 S HA 0.044 4.515 4.470 0.002 0.000 0.269 93 S C 0.593 175.194 174.600 0.002 0.000 1.334 93 S CA 0.209 58.410 58.200 0.002 0.000 1.015 93 S CB 0.484 63.686 63.200 0.002 0.000 0.912 93 S HN -0.386 7.925 8.310 0.002 0.000 0.541 94 S N 2.263 117.964 115.700 0.002 0.000 1.577 94 S HA -0.253 4.218 4.470 0.002 0.000 0.240 94 S C -0.394 174.207 174.600 0.001 0.000 0.755 94 S CA 1.664 59.865 58.200 0.002 0.000 1.398 94 S CB -0.402 62.799 63.200 0.002 0.000 1.552 94 S HN 0.497 8.809 8.310 0.002 0.000 0.510 95 G N 0.000 108.801 108.800 0.001 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 95 G CA 0.000 45.101 45.100 0.001 0.000 0.502 95 G HN 0.000 8.221 8.290 0.001 0.069 0.925