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 1bpv_1_A DATA FIRST_RESID 0 DATA SEQUENCE SPIDPPGKPV PLNITRHTVT LKWAKPEYTG GFKITSYIVE KRDLPNGRWL DATA SEQUENCE KANFSNILEN EFTVSGLTED AAYEFRVIAK NAAGAISPPS EPSDAITCRD DATA SEQUENCE DVEA 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 0 S HA 0.000 4.533 4.470 0.106 0.000 0.327 0 S C 0.000 174.700 174.600 0.167 0.000 1.055 0 S CA 0.000 58.263 58.200 0.105 0.000 1.107 0 S CB 0.000 63.246 63.200 0.076 0.000 0.593 1 P HA 0.514 5.039 4.420 0.176 0.000 0.321 1 P C -2.319 175.168 177.300 0.311 0.000 1.304 1 P CA -0.854 62.372 63.100 0.210 0.000 0.759 1 P CB 1.703 33.491 31.700 0.146 0.000 1.385 2 I N -4.395 116.335 120.570 0.266 0.000 2.752 2 I HA 0.119 4.523 4.170 0.390 0.000 0.295 2 I C -2.178 174.059 176.117 0.200 0.000 1.219 2 I CA -1.484 59.998 61.300 0.303 0.000 1.030 2 I CB 3.858 42.020 38.000 0.270 0.000 1.259 2 I HN -0.228 8.094 8.210 0.187 0.000 0.423 3 D N 7.271 127.794 120.400 0.206 0.000 2.593 3 D HA 0.372 5.074 4.640 0.103 0.000 0.251 3 D C -2.507 173.865 176.300 0.120 0.000 1.140 3 D CA -2.197 51.887 54.000 0.141 0.000 0.855 3 D CB 1.517 42.407 40.800 0.151 0.000 1.267 3 D HN -0.028 8.493 8.370 0.253 0.000 0.532 4 P HA 0.050 4.512 4.420 0.070 0.000 0.272 4 P C -1.667 175.660 177.300 0.044 0.000 1.230 4 P CA -1.375 61.752 63.100 0.046 0.000 0.788 4 P CB -0.528 31.166 31.700 -0.011 0.000 0.949 5 P HA -0.220 4.261 4.420 0.101 0.000 0.272 5 P C -0.266 177.057 177.300 0.038 0.000 1.243 5 P CA -0.029 63.100 63.100 0.049 0.000 0.803 5 P CB 0.812 32.490 31.700 -0.036 0.000 0.974 6 G N -1.278 107.595 108.800 0.123 0.000 2.606 6 G HA2 -0.138 3.858 3.960 0.060 0.000 0.252 6 G HA3 -0.138 3.917 3.960 0.125 -0.020 0.252 6 G C -1.458 173.492 174.900 0.083 0.000 1.206 6 G CA -1.350 43.810 45.100 0.101 0.000 0.861 6 G HN 0.423 8.718 8.290 0.204 0.118 0.561 7 K N 1.535 121.970 120.400 0.059 0.000 2.453 7 K HA -0.124 4.191 4.320 -0.008 0.000 0.280 7 K C -1.391 175.272 176.600 0.106 0.000 1.045 7 K CA -0.767 55.545 56.287 0.042 0.000 1.059 7 K CB 0.272 32.796 32.500 0.039 0.000 0.901 7 K HN 0.050 8.333 8.250 0.054 0.000 0.475 8 P HA -0.073 4.716 4.420 0.358 -0.154 0.271 8 P C -2.269 175.146 177.300 0.192 0.000 1.220 8 P CA -0.158 63.054 63.100 0.187 0.000 0.768 8 P CB 0.452 32.191 31.700 0.065 0.000 0.848 9 V N 3.276 123.320 119.914 0.217 0.000 2.482 9 V HA 0.551 4.767 4.120 0.160 0.000 0.295 9 V C -2.750 173.433 176.094 0.149 0.000 1.026 9 V CA -4.645 57.751 62.300 0.161 0.000 0.856 9 V CB 3.648 35.540 31.823 0.116 0.000 1.001 9 V HN 0.828 9.183 8.190 0.275 0.000 0.424 10 P HA 0.229 4.782 4.420 0.073 -0.089 0.271 10 P C -1.079 176.260 177.300 0.065 0.000 1.226 10 P CA -0.237 62.920 63.100 0.096 0.000 0.765 10 P CB 0.292 32.063 31.700 0.118 0.000 0.835 11 L N 3.799 125.043 121.223 0.036 0.000 2.249 11 L HA 0.033 4.389 4.340 0.027 0.000 0.207 11 L C 0.679 177.557 176.870 0.013 0.000 1.090 11 L CA 0.613 55.465 54.840 0.019 0.000 0.802 11 L CB -0.053 42.006 42.059 0.000 0.000 0.947 11 L HN 0.363 8.517 8.230 0.027 0.092 0.453 12 N N -2.023 116.678 118.700 0.003 0.000 2.277 12 N HA 0.150 4.897 4.740 0.012 0.000 0.286 12 N C -2.432 173.077 175.510 -0.002 0.000 1.140 12 N CA 0.132 53.181 53.050 -0.001 0.000 0.799 12 N CB 3.004 41.481 38.487 -0.017 0.000 1.596 12 N HN -0.560 7.817 8.380 -0.005 0.000 0.473 13 I N -1.116 119.465 120.570 0.018 0.000 2.542 13 I HA 0.396 4.569 4.170 0.004 0.000 0.278 13 I C -1.420 174.720 176.117 0.038 0.000 1.069 13 I CA -2.002 59.318 61.300 0.035 0.000 1.100 13 I CB 0.209 38.263 38.000 0.091 0.000 1.204 13 I HN 0.253 8.477 8.210 0.023 0.000 0.470 14 T N 4.793 119.358 114.554 0.020 0.000 2.899 14 T HA 0.354 4.932 4.350 0.039 -0.205 0.284 14 T C 2.022 176.758 174.700 0.060 0.000 1.004 14 T CA -1.648 60.473 62.100 0.035 0.000 1.043 14 T CB 1.058 69.939 68.868 0.022 0.000 1.013 14 T HN 0.522 8.659 8.240 -0.007 0.099 0.518 15 R N 2.240 122.791 120.500 0.085 0.000 2.211 15 R HA -0.315 4.098 4.340 0.090 -0.018 0.240 15 R C 0.063 176.429 176.300 0.109 0.000 1.144 15 R CA 2.771 58.941 56.100 0.116 0.000 0.992 15 R CB -0.813 29.580 30.300 0.155 0.000 0.869 15 R HN 0.623 8.939 8.270 0.077 0.000 0.462 16 H N -6.417 112.651 119.070 -0.003 0.000 3.182 16 H HA 0.239 4.770 4.556 -0.042 0.000 0.254 16 H C -1.756 173.536 175.328 -0.060 0.000 1.197 16 H CA -0.491 55.538 56.048 -0.032 0.000 1.061 16 H CB 1.989 31.737 29.762 -0.024 0.000 1.722 16 H HN -0.084 8.239 8.280 0.156 0.051 0.662 17 T N -2.018 112.543 114.554 0.012 0.000 3.355 17 T HA 0.266 4.716 4.350 -0.089 -0.153 0.324 17 T C -1.813 172.829 174.700 -0.096 0.000 0.932 17 T CA -0.385 61.680 62.100 -0.058 0.000 1.032 17 T CB 1.344 70.181 68.868 -0.050 0.000 1.027 17 T HN -0.458 7.657 8.240 0.027 0.142 0.456 18 V N 8.621 128.426 119.914 -0.180 0.000 2.350 18 V HA 0.242 4.393 4.120 -0.123 -0.104 0.276 18 V C -1.110 174.796 176.094 -0.313 0.000 1.028 18 V CA -1.348 60.803 62.300 -0.249 0.000 0.860 18 V CB -0.025 31.541 31.823 -0.428 0.000 0.990 18 V HN 0.492 8.555 8.190 -0.211 0.000 0.453 19 T N 11.016 125.460 114.554 -0.183 0.000 2.767 19 T HA 0.322 4.678 4.350 -0.187 -0.118 0.288 19 T C -1.232 173.432 174.700 -0.060 0.000 0.963 19 T CA 0.124 62.140 62.100 -0.141 0.000 1.019 19 T CB 0.449 69.254 68.868 -0.104 0.000 0.923 19 T HN 0.857 8.915 8.240 -0.122 0.109 0.468 20 L N 3.442 124.680 121.223 0.024 0.000 2.393 20 L HA 0.722 5.228 4.340 0.098 -0.108 0.260 20 L C -2.557 174.487 176.870 0.291 0.000 1.002 20 L CA -2.164 52.765 54.840 0.149 0.000 0.818 20 L CB 3.387 45.552 42.059 0.176 0.000 1.369 20 L HN 0.662 8.917 8.230 0.042 0.000 0.412 21 K N -2.168 118.377 120.400 0.242 0.000 2.480 21 K HA 0.417 4.559 4.320 -0.297 0.000 0.258 21 K C -2.215 174.552 176.600 0.278 0.000 0.990 21 K CA -0.827 55.469 56.287 0.015 0.000 0.857 21 K CB 3.228 35.603 32.500 -0.208 0.000 1.384 21 K HN 0.098 8.469 8.250 0.202 0.000 0.446 22 W N -3.911 117.358 121.300 -0.050 0.000 3.098 22 W HA 0.485 5.123 4.660 -0.037 0.000 0.367 22 W C -1.834 174.633 176.519 -0.087 0.000 1.163 22 W CA -2.038 55.266 57.345 -0.068 0.000 1.113 22 W CB 2.169 31.571 29.460 -0.098 0.000 1.501 22 W HN -0.508 7.005 8.180 -1.113 0.000 0.598 23 A N 0.503 123.411 122.820 0.147 0.000 2.276 23 A HA 0.326 4.614 4.320 -0.053 0.000 0.316 23 A C -0.765 176.853 177.584 0.056 0.000 1.229 23 A CA -1.287 50.770 52.037 0.032 0.000 0.851 23 A CB 0.910 19.940 19.000 0.050 0.000 1.165 23 A HN 0.239 8.550 8.150 0.268 0.000 0.513 24 K N 4.906 125.293 120.400 -0.023 0.000 2.469 24 K HA 0.019 4.337 4.320 -0.004 0.000 0.274 24 K C -1.930 174.711 176.600 0.070 0.000 0.983 24 K CA -1.389 54.906 56.287 0.013 0.000 0.974 24 K CB -1.508 31.000 32.500 0.014 0.000 0.913 24 K HN 0.258 8.468 8.250 -0.068 0.000 0.493 25 P HA -0.100 4.385 4.420 0.108 0.000 0.272 25 P C -0.630 176.732 177.300 0.104 0.000 1.243 25 P CA -0.172 62.998 63.100 0.117 0.000 0.803 25 P CB 0.421 32.214 31.700 0.155 0.000 0.974 26 E N -2.033 118.238 120.200 0.120 0.000 2.508 26 E HA 0.019 4.423 4.350 0.092 0.000 0.217 26 E C -0.730 175.979 176.600 0.182 0.000 0.896 26 E CA 1.148 57.620 56.400 0.120 0.000 1.118 26 E CB 0.643 30.404 29.700 0.103 0.000 1.133 26 E HN 0.606 9.047 8.360 0.136 0.000 0.526 27 Y N -0.845 119.474 120.300 0.031 0.000 3.183 27 Y HA 0.063 4.609 4.550 -0.007 0.000 0.200 27 Y C -0.517 175.389 175.900 0.010 0.000 0.912 27 Y CA 1.180 59.286 58.100 0.009 0.000 1.642 27 Y CB 2.679 41.142 38.460 0.006 0.000 1.447 27 Y HN -0.666 7.753 8.280 0.231 0.000 0.421 28 T N -1.154 113.508 114.554 0.180 0.000 3.970 28 T HA -0.465 4.146 4.350 0.314 -0.073 0.361 28 T C 1.032 175.642 174.700 -0.150 0.000 0.758 28 T CA 0.933 63.139 62.100 0.177 0.000 1.940 28 T CB -1.492 67.499 68.868 0.205 0.000 1.821 28 T HN -0.328 8.262 8.240 0.320 -0.158 0.818 29 G N 3.113 111.799 108.800 -0.189 0.000 3.133 29 G HA2 -0.519 3.276 3.960 -0.208 0.000 0.357 29 G HA3 -0.519 3.200 3.960 -0.559 -0.094 0.357 29 G C -0.867 173.462 174.900 -0.952 0.000 1.229 29 G CA 1.719 46.496 45.100 -0.538 0.000 1.018 29 G HN 0.310 8.748 8.290 0.246 0.000 0.635 30 G N 2.116 110.031 108.800 -1.475 0.000 5.084 30 G HA2 0.273 3.852 3.960 -0.635 0.000 0.241 30 G HA3 0.273 3.812 3.960 -0.702 0.000 0.241 30 G C -1.304 173.144 174.900 -0.753 0.000 0.918 30 G CA -0.486 44.068 45.100 -0.909 0.000 0.754 30 G HN -0.379 6.158 8.290 -2.923 0.000 0.478 31 F N -0.927 118.978 119.950 -0.075 0.000 2.740 31 F HA 0.406 4.911 4.527 -0.036 0.000 0.357 31 F C -1.391 174.394 175.800 -0.024 0.000 1.141 31 F CA -2.089 55.888 58.000 -0.038 0.000 1.044 31 F CB 1.783 40.772 39.000 -0.018 0.000 1.430 31 F HN 0.047 7.768 8.300 -0.784 0.109 0.518 32 K N -2.386 118.138 120.400 0.207 0.000 2.517 32 K HA 0.104 4.499 4.320 0.125 0.000 0.210 32 K C -1.045 175.637 176.600 0.136 0.000 1.166 32 K CA -0.429 55.937 56.287 0.131 0.000 1.030 32 K CB 1.083 33.629 32.500 0.076 0.000 0.974 32 K HN 0.127 8.518 8.250 0.234 0.000 0.585 33 I N -2.753 117.890 120.570 0.121 0.000 8.900 33 I HA -0.306 3.972 4.170 0.005 -0.105 0.126 33 I C -0.266 175.796 176.117 -0.091 0.000 1.856 33 I CA 1.330 62.654 61.300 0.040 0.000 2.051 33 I CB -0.152 37.951 38.000 0.172 0.000 3.903 33 I HN -0.271 8.101 8.210 0.158 -0.067 0.173 34 T N -0.322 114.135 114.554 -0.162 0.000 3.415 34 T HA 0.122 4.343 4.350 -0.215 0.000 0.282 34 T C -0.932 173.606 174.700 -0.270 0.000 1.007 34 T CA -0.862 61.119 62.100 -0.199 0.000 0.958 34 T CB 0.367 69.169 68.868 -0.110 0.000 1.171 34 T HN 0.033 8.192 8.240 -0.135 0.000 0.500 35 S N -0.227 115.201 115.700 -0.454 0.000 2.697 35 S HA -0.007 4.356 4.470 -0.349 -0.102 0.313 35 S C -2.746 171.635 174.600 -0.366 0.000 0.954 35 S CA 0.447 58.426 58.200 -0.369 0.000 0.831 35 S CB 0.637 63.730 63.200 -0.179 0.000 1.030 35 S HN -0.692 7.241 8.310 -0.628 0.000 0.466 36 Y N 3.619 123.954 120.300 0.058 0.000 2.863 36 Y HA 0.285 4.832 4.550 -0.004 0.000 0.348 36 Y C -0.086 175.748 175.900 -0.111 0.000 1.028 36 Y CA -1.921 56.210 58.100 0.052 0.000 1.213 36 Y CB 0.106 38.807 38.460 0.401 0.000 1.120 36 Y HN 0.041 8.168 8.280 -0.070 0.111 0.598 37 I N 1.099 121.651 120.570 -0.030 0.000 3.004 37 I HA 0.044 4.257 4.170 -0.177 -0.149 0.287 37 I C -1.003 175.001 176.117 -0.189 0.000 1.144 37 I CA 0.235 61.461 61.300 -0.124 0.000 1.353 37 I CB 1.494 39.449 38.000 -0.074 0.000 1.417 37 I HN 0.267 8.473 8.210 -0.005 0.000 0.602 38 V N 1.862 121.676 119.914 -0.166 0.000 2.752 38 V HA 0.463 4.620 4.120 -0.168 -0.138 0.302 38 V C -1.813 174.299 176.094 0.029 0.000 1.133 38 V CA -2.022 60.208 62.300 -0.117 0.000 0.919 38 V CB 3.614 35.366 31.823 -0.118 0.000 1.026 38 V HN 0.583 8.944 8.190 -0.152 -0.263 0.429 39 E N 9.095 129.331 120.200 0.062 0.000 2.249 39 E HA 0.402 5.004 4.350 0.199 -0.133 0.280 39 E C -1.555 175.324 176.600 0.465 0.000 1.016 39 E CA -1.196 55.336 56.400 0.221 0.000 0.830 39 E CB 1.568 31.386 29.700 0.197 0.000 1.081 39 E HN 0.013 8.348 8.360 -0.041 0.000 0.395 40 K N 1.692 122.372 120.400 0.466 0.000 2.164 40 K HA 0.871 5.744 4.320 0.563 -0.216 0.258 40 K C -0.295 176.459 176.600 0.255 0.000 0.951 40 K CA -1.907 54.666 56.287 0.478 0.000 0.844 40 K CB 2.546 35.322 32.500 0.461 0.000 1.099 40 K HN 0.275 8.658 8.250 0.348 0.075 0.435 41 R N 3.052 123.508 120.500 -0.073 0.000 2.310 41 R HA 0.265 4.298 4.340 -0.510 0.000 0.324 41 R C -1.986 174.084 176.300 -0.383 0.000 0.955 41 R CA -0.816 54.947 56.100 -0.562 0.000 0.830 41 R CB 2.410 31.846 30.300 -1.440 0.000 1.154 41 R HN 0.769 8.907 8.270 -0.043 0.106 0.458 42 D N 7.332 127.541 120.400 -0.317 0.000 2.470 42 D HA 0.111 4.070 4.640 -1.136 0.000 0.226 42 D C -0.270 175.718 176.300 -0.520 0.000 1.196 42 D CA -0.074 53.616 54.000 -0.516 0.000 0.979 42 D CB -1.256 39.446 40.800 -0.164 0.000 1.059 42 D HN 0.436 8.657 8.370 -0.247 0.000 0.515 43 L N 2.239 123.102 121.223 -0.600 0.000 2.436 43 L HA 0.066 4.271 4.340 -0.349 -0.074 0.265 43 L C -1.016 175.651 176.870 -0.339 0.000 1.168 43 L CA -1.587 53.008 54.840 -0.409 0.000 0.815 43 L CB -0.442 41.404 42.059 -0.354 0.000 1.109 43 L HN -0.248 7.528 8.230 -0.758 0.000 0.462 44 P HA 0.167 4.459 4.420 -0.213 0.000 0.244 44 P C -1.738 175.453 177.300 -0.183 0.000 1.632 44 P CA -0.416 62.567 63.100 -0.194 0.000 0.944 44 P CB -0.551 31.066 31.700 -0.138 0.000 1.569 45 N N -1.306 117.266 118.700 -0.212 0.000 2.679 45 N HA 0.033 4.671 4.740 -0.169 0.000 0.240 45 N C -1.288 174.100 175.510 -0.204 0.000 1.537 45 N CA -0.397 52.545 53.050 -0.179 0.000 0.793 45 N CB 1.388 39.798 38.487 -0.128 0.000 1.391 45 N HN -0.439 7.585 8.380 -0.257 0.202 0.524 46 G N -1.619 107.013 108.800 -0.280 0.000 2.828 46 G HA2 0.373 4.204 3.960 -0.215 0.000 0.244 46 G HA3 0.373 4.171 3.960 -0.402 -0.079 0.244 46 G C -1.119 173.597 174.900 -0.308 0.000 1.365 46 G CA -0.996 43.921 45.100 -0.305 0.000 1.041 46 G HN -0.295 7.806 8.290 -0.315 0.000 0.560 47 R N -3.442 116.857 120.500 -0.334 0.000 2.485 47 R HA 0.008 4.162 4.340 -0.309 0.000 0.250 47 R C -1.056 175.204 176.300 -0.066 0.000 0.688 47 R CA -0.777 55.183 56.100 -0.233 0.000 0.904 47 R CB -0.915 29.334 30.300 -0.085 0.000 1.367 47 R HN 0.204 8.275 8.270 -0.330 0.000 0.585 48 W N -2.062 119.234 121.300 -0.007 0.000 3.094 48 W HA -0.334 4.380 4.660 0.015 -0.045 0.445 48 W C -1.818 174.709 176.519 0.013 0.000 1.849 48 W CA 0.091 57.439 57.345 0.005 0.000 0.462 48 W CB -1.240 28.215 29.460 -0.008 0.000 2.859 48 W HN -0.261 7.534 8.180 -0.641 0.000 0.423 49 L N 3.904 125.287 121.223 0.267 0.000 2.441 49 L HA 0.314 4.734 4.340 0.132 0.000 0.270 49 L C -0.113 176.843 176.870 0.144 0.000 0.973 49 L CA -1.638 53.295 54.840 0.155 0.000 0.842 49 L CB 3.046 45.163 42.059 0.097 0.000 1.239 49 L HN 0.145 8.550 8.230 0.314 0.013 0.406 50 K N 5.204 125.661 120.400 0.094 0.000 2.161 50 K HA -0.181 4.334 4.320 0.073 -0.151 0.260 50 K C -0.586 176.051 176.600 0.060 0.000 1.158 50 K CA 0.747 57.073 56.287 0.065 0.000 1.172 50 K CB -1.843 30.679 32.500 0.036 0.000 0.917 50 K HN 0.640 8.938 8.250 0.080 0.000 0.410 51 A N 7.401 130.285 122.820 0.106 0.000 1.841 51 A HA -0.238 4.134 4.320 0.086 0.000 0.214 51 A C 0.464 178.133 177.584 0.142 0.000 1.195 51 A CA 1.282 53.395 52.037 0.127 0.000 0.611 51 A CB -0.023 19.095 19.000 0.196 0.000 0.835 51 A HN 0.519 8.754 8.150 0.142 0.000 0.443 52 N N -1.600 117.156 118.700 0.092 0.000 2.345 52 N HA -0.290 4.638 4.740 0.314 0.000 0.243 52 N C -1.183 174.430 175.510 0.172 0.000 1.246 52 N CA 0.777 53.821 53.050 -0.010 0.000 0.863 52 N CB 0.247 38.187 38.487 -0.912 0.000 1.096 52 N HN -0.350 8.057 8.380 0.045 0.000 0.446 53 F N 0.388 120.334 119.950 -0.006 0.000 2.916 53 F HA 0.220 4.728 4.527 -0.032 0.000 0.331 53 F C -1.188 174.625 175.800 0.021 0.000 1.268 53 F CA -0.279 57.722 58.000 0.001 0.000 1.016 53 F CB 0.496 39.513 39.000 0.028 0.000 1.386 53 F HN 0.028 8.489 8.300 0.269 0.000 0.503 54 S N 0.088 115.806 115.700 0.030 0.000 2.741 54 S HA 0.077 4.490 4.470 -0.095 0.000 0.247 54 S C -0.990 173.590 174.600 -0.033 0.000 1.050 54 S CA -0.191 58.005 58.200 -0.006 0.000 1.025 54 S CB 0.312 63.582 63.200 0.117 0.000 0.897 54 S HN -0.645 7.704 8.310 0.065 0.000 0.508 55 N N -0.652 117.992 118.700 -0.093 0.000 2.497 55 N HA -0.319 4.357 4.740 -0.107 0.000 0.289 55 N C -1.273 174.222 175.510 -0.026 0.000 1.565 55 N CA 0.707 53.705 53.050 -0.086 0.000 0.887 55 N CB 0.230 38.660 38.487 -0.095 0.000 0.952 55 N HN -0.249 7.990 8.380 -0.127 0.065 0.465 56 I N 4.575 125.128 120.570 -0.029 0.000 2.257 56 I HA 0.085 4.353 4.170 0.163 0.000 0.290 56 I C -0.572 175.599 176.117 0.090 0.000 1.137 56 I CA -0.506 60.858 61.300 0.106 0.000 1.255 56 I CB -1.044 37.050 38.000 0.157 0.000 1.485 56 I HN 0.641 8.805 8.210 -0.076 0.000 0.534 57 L N 5.735 126.974 121.223 0.027 0.000 2.072 57 L HA -0.210 3.956 4.340 -0.289 0.000 0.205 57 L C -0.893 176.049 176.870 0.119 0.000 1.079 57 L CA 1.937 56.734 54.840 -0.071 0.000 0.752 57 L CB 0.516 42.549 42.059 -0.043 0.000 0.906 57 L HN -0.284 7.974 8.230 0.047 0.000 0.436 58 E N -2.676 117.645 120.200 0.202 0.000 2.249 58 E HA -0.063 4.412 4.350 0.209 0.000 0.280 58 E C -1.068 175.627 176.600 0.158 0.000 1.016 58 E CA -0.951 55.559 56.400 0.183 0.000 0.830 58 E CB 0.945 30.679 29.700 0.057 0.000 1.081 58 E HN -0.367 8.088 8.360 0.159 0.000 0.395 59 N N 3.237 121.832 118.700 -0.176 0.000 3.127 59 N HA -0.180 3.844 4.740 -1.194 0.000 0.317 59 N C -1.325 173.436 175.510 -1.247 0.000 1.242 59 N CA -0.412 51.948 53.050 -1.150 0.000 1.203 59 N CB -1.842 35.788 38.487 -1.429 0.000 1.462 59 N HN 0.553 8.876 8.380 -0.095 0.000 0.546 60 E N 0.759 120.559 120.200 -0.666 0.000 2.639 60 E HA 0.114 4.339 4.350 -0.411 -0.122 0.378 60 E C -2.384 174.260 176.600 0.073 0.000 1.002 60 E CA 0.221 56.433 56.400 -0.313 0.000 0.747 60 E CB 1.754 31.331 29.700 -0.205 0.000 1.571 60 E HN 0.045 8.156 8.360 -0.289 0.076 0.382 61 F N 5.256 125.278 119.950 0.121 0.000 2.631 61 F HA 0.401 4.993 4.527 0.108 0.000 0.328 61 F C -2.847 173.018 175.800 0.109 0.000 1.067 61 F CA -1.467 56.642 58.000 0.182 0.000 0.969 61 F CB 4.309 43.506 39.000 0.329 0.000 1.332 61 F HN 0.121 8.682 8.300 0.435 0.000 0.490 62 T N 5.066 118.837 114.554 -1.305 0.000 2.809 62 T HA 0.276 4.488 4.350 -0.436 -0.124 0.284 62 T C -1.079 172.998 174.700 -1.038 0.000 0.992 62 T CA -0.560 61.019 62.100 -0.869 0.000 0.957 62 T CB 1.155 69.693 68.868 -0.550 0.000 0.942 62 T HN 0.031 6.808 8.240 -2.438 0.000 0.439 63 V N 8.431 128.145 119.914 -0.333 0.000 2.372 63 V HA 0.142 4.479 4.120 0.361 0.000 0.261 63 V C -0.685 175.352 176.094 -0.095 0.000 1.055 63 V CA -1.237 61.063 62.300 -0.000 0.000 0.930 63 V CB -1.705 30.103 31.823 -0.024 0.000 1.031 63 V HN 0.735 8.729 8.190 -0.326 0.000 0.479 64 S N 8.115 123.799 115.700 -0.026 0.000 2.521 64 S HA 0.383 4.950 4.470 -0.061 -0.134 0.278 64 S C 0.721 175.322 174.600 0.001 0.000 1.140 64 S CA -1.193 56.991 58.200 -0.027 0.000 1.028 64 S CB 1.808 65.000 63.200 -0.013 0.000 1.203 64 S HN -0.461 7.883 8.310 0.056 0.000 0.491 65 G N -0.025 108.792 108.800 0.028 0.000 2.212 65 G HA2 -0.327 3.674 3.960 0.068 0.000 0.267 65 G HA3 -0.327 3.654 3.960 0.036 0.000 0.267 65 G C -0.351 174.512 174.900 -0.061 0.000 1.002 65 G CA 1.027 46.145 45.100 0.029 0.000 0.729 65 G HN 0.306 8.625 8.290 0.049 0.000 0.517 66 L N -2.928 118.183 121.223 -0.186 0.000 2.777 66 L HA 0.060 4.012 4.340 -0.647 0.000 0.195 66 L C -0.859 175.681 176.870 -0.550 0.000 1.190 66 L CA -0.160 54.360 54.840 -0.534 0.000 0.933 66 L CB 0.822 42.482 42.059 -0.665 0.000 1.758 66 L HN -0.964 7.142 8.230 -0.115 0.056 0.515 67 T N -2.855 111.316 114.554 -0.638 0.000 2.900 67 T HA 0.164 3.954 4.350 -0.934 0.000 0.303 67 T C -2.033 172.466 174.700 -0.334 0.000 1.142 67 T CA -1.079 60.721 62.100 -0.499 0.000 1.007 67 T CB 3.032 71.916 68.868 0.027 0.000 1.156 67 T HN -0.209 7.604 8.240 -0.712 0.000 0.490 68 E N 1.667 121.781 120.200 -0.142 0.000 2.374 68 E HA -0.184 4.522 4.350 0.024 -0.341 0.260 68 E C 0.365 177.011 176.600 0.077 0.000 1.101 68 E CA -0.158 56.275 56.400 0.055 0.000 0.907 68 E CB 0.956 30.773 29.700 0.195 0.000 1.014 68 E HN -0.042 8.348 8.360 0.050 0.000 0.427 69 D N -0.185 120.258 120.400 0.072 0.000 2.697 69 D HA -0.401 4.265 4.640 0.043 0.000 0.238 69 D C -1.907 174.412 176.300 0.032 0.000 1.152 69 D CA 1.269 55.298 54.000 0.048 0.000 0.666 69 D CB -0.591 40.233 40.800 0.040 0.000 1.037 69 D HN 0.149 8.565 8.370 0.076 0.000 0.423 70 A N -2.746 120.106 122.820 0.052 0.000 2.480 70 A HA 0.195 4.452 4.320 -0.105 0.000 0.289 70 A C -2.376 175.166 177.584 -0.069 0.000 1.044 70 A CA -1.097 50.916 52.037 -0.041 0.000 0.761 70 A CB 3.178 22.175 19.000 -0.006 0.000 1.289 70 A HN 0.148 8.271 8.150 0.092 0.083 0.401 71 A N 4.033 126.731 122.820 -0.204 0.000 2.451 71 A HA 0.012 4.507 4.320 -0.027 -0.192 0.266 71 A C -1.442 175.905 177.584 -0.394 0.000 1.119 71 A CA -0.332 51.600 52.037 -0.176 0.000 0.786 71 A CB 0.504 19.410 19.000 -0.156 0.000 1.061 71 A HN 0.274 8.294 8.150 -0.216 0.000 0.503 72 Y N 2.657 122.850 120.300 -0.178 0.000 2.350 72 Y HA 0.685 5.288 4.550 -0.341 -0.257 0.338 72 Y C -0.546 174.826 175.900 -0.880 0.000 0.961 72 Y CA -1.431 56.440 58.100 -0.381 0.000 1.100 72 Y CB 3.742 42.111 38.460 -0.151 0.000 1.179 72 Y HN 0.228 8.513 8.280 0.092 0.050 0.454 73 E N 2.658 122.447 120.200 -0.685 0.000 2.222 73 E HA 0.707 4.807 4.350 -0.655 -0.143 0.272 73 E C -1.299 174.968 176.600 -0.555 0.000 0.982 73 E CA -2.364 53.685 56.400 -0.585 0.000 0.842 73 E CB 3.868 33.527 29.700 -0.067 0.000 1.144 73 E HN 0.018 8.086 8.360 -0.487 0.000 0.397 74 F N 0.286 120.459 119.950 0.372 0.000 2.617 74 F HA 0.867 5.875 4.527 0.411 -0.235 0.325 74 F C -0.325 175.506 175.800 0.051 0.000 1.179 74 F CA -1.867 56.299 58.000 0.276 0.000 0.965 74 F CB 2.751 41.869 39.000 0.196 0.000 1.232 74 F HN -0.143 8.248 8.300 0.040 -0.067 0.461 75 R N 1.770 122.269 120.500 -0.000 0.000 2.758 75 R HA 0.668 4.981 4.340 -0.174 -0.078 0.265 75 R C -2.070 174.086 176.300 -0.239 0.000 1.016 75 R CA -2.016 53.938 56.100 -0.243 0.000 1.040 75 R CB 3.216 33.168 30.300 -0.581 0.000 1.152 75 R HN 0.880 9.173 8.270 0.038 0.000 0.503 76 V N 1.449 121.158 119.914 -0.341 0.000 2.326 76 V HA 0.333 4.360 4.120 -0.391 -0.141 0.281 76 V C -0.602 175.297 176.094 -0.325 0.000 1.015 76 V CA -1.332 60.695 62.300 -0.454 0.000 0.823 76 V CB 0.357 31.622 31.823 -0.931 0.000 1.009 76 V HN -0.202 7.842 8.190 -0.325 -0.049 0.436 77 I N 8.856 129.289 120.570 -0.228 0.000 2.385 77 I HA 0.062 4.143 4.170 -0.147 0.000 0.294 77 I C -1.850 174.217 176.117 -0.083 0.000 0.988 77 I CA -0.958 60.255 61.300 -0.146 0.000 1.265 77 I CB 1.812 39.741 38.000 -0.119 0.000 1.388 77 I HN 0.258 8.252 8.210 -0.215 0.087 0.480 78 A N 4.451 127.251 122.820 -0.033 0.000 2.566 78 A HA 0.416 4.740 4.320 0.008 0.000 0.297 78 A C -2.157 175.431 177.584 0.007 0.000 1.059 78 A CA -0.765 51.291 52.037 0.032 0.000 0.691 78 A CB 3.084 22.208 19.000 0.208 0.000 1.282 78 A HN 0.119 8.242 8.150 -0.044 0.000 0.401 79 K N -0.512 119.871 120.400 -0.029 0.000 2.488 79 K HA 0.434 4.872 4.320 -0.078 -0.166 0.255 79 K C -0.345 176.208 176.600 -0.079 0.000 1.036 79 K CA -0.675 55.569 56.287 -0.073 0.000 0.990 79 K CB 1.882 34.325 32.500 -0.096 0.000 1.304 79 K HN 0.305 8.532 8.250 -0.038 0.000 0.505 80 N N -3.187 115.401 118.700 -0.186 0.000 2.405 80 N HA 0.211 4.923 4.740 -0.047 0.000 0.285 80 N C 0.557 175.913 175.510 -0.257 0.000 1.262 80 N CA -1.826 51.089 53.050 -0.224 0.000 0.773 80 N CB 1.398 39.582 38.487 -0.505 0.000 1.490 80 N HN -0.111 8.125 8.380 -0.239 0.000 0.486 81 A N 0.422 123.203 122.820 -0.066 0.000 2.054 81 A HA -0.362 3.948 4.320 -0.017 0.000 0.223 81 A C 0.192 177.730 177.584 -0.077 0.000 1.169 81 A CA 3.034 55.075 52.037 0.006 0.000 0.655 81 A CB -1.104 17.999 19.000 0.173 0.000 0.812 81 A HN 0.617 8.889 8.150 0.102 -0.060 0.462 82 A N -4.496 118.119 122.820 -0.340 0.000 2.123 82 A HA -0.231 4.053 4.320 -0.060 0.000 0.214 82 A C 0.460 177.898 177.584 -0.245 0.000 1.152 82 A CA 0.471 52.338 52.037 -0.284 0.000 0.728 82 A CB 0.104 18.815 19.000 -0.482 0.000 0.814 82 A HN -0.423 7.291 8.150 -0.786 -0.035 0.464 83 G N -3.144 105.488 108.800 -0.281 0.000 2.278 83 G HA2 -0.299 3.574 3.960 -0.145 0.000 0.210 83 G HA3 -0.299 3.580 3.960 -0.134 0.000 0.210 83 G C -0.250 174.537 174.900 -0.188 0.000 1.000 83 G CA -0.369 44.623 45.100 -0.180 0.000 0.635 83 G HN 0.175 8.181 8.290 -0.358 0.069 0.495 84 A N 1.165 123.822 122.820 -0.272 0.000 2.455 84 A HA -0.120 4.118 4.320 -0.136 0.000 0.244 84 A C -1.393 176.097 177.584 -0.157 0.000 1.099 84 A CA 0.301 52.215 52.037 -0.204 0.000 0.786 84 A CB 0.920 19.774 19.000 -0.243 0.000 1.051 84 A HN -0.178 7.753 8.150 -0.399 -0.021 0.508 85 I N -0.994 119.518 120.570 -0.097 0.000 2.405 85 I HA 0.164 4.289 4.170 -0.075 0.000 0.280 85 I C -1.378 174.711 176.117 -0.047 0.000 1.027 85 I CA -1.846 59.413 61.300 -0.069 0.000 1.161 85 I CB 1.985 39.953 38.000 -0.053 0.000 1.300 85 I HN -0.067 8.095 8.210 -0.081 0.000 0.463 86 S N 9.977 125.657 115.700 -0.034 0.000 2.515 86 S HA 0.126 4.599 4.470 0.005 0.000 0.285 86 S C -1.058 173.523 174.600 -0.032 0.000 1.265 86 S CA -1.620 56.576 58.200 -0.007 0.000 1.079 86 S CB -0.214 63.004 63.200 0.030 0.000 0.877 86 S HN 0.384 8.591 8.310 -0.039 0.079 0.493 87 P HA 0.012 4.392 4.420 -0.067 0.000 0.271 87 P C -1.523 175.717 177.300 -0.100 0.000 1.212 87 P CA -0.582 62.480 63.100 -0.063 0.000 0.788 87 P CB -0.966 30.703 31.700 -0.052 0.000 0.865 88 P HA -0.140 4.264 4.420 -0.215 -0.113 0.268 88 P C -1.319 175.854 177.300 -0.213 0.000 1.204 88 P CA -0.037 62.931 63.100 -0.219 0.000 0.768 88 P CB 0.258 31.767 31.700 -0.319 0.000 0.842 89 S N 2.600 118.162 115.700 -0.231 0.000 2.481 89 S HA -0.092 4.292 4.470 -0.143 0.000 0.276 89 S C 0.316 174.800 174.600 -0.194 0.000 1.247 89 S CA -0.436 57.647 58.200 -0.196 0.000 1.053 89 S CB 0.895 63.951 63.200 -0.240 0.000 0.925 89 S HN 0.160 8.205 8.310 -0.262 0.107 0.491 90 E N 8.007 128.126 120.200 -0.135 0.000 3.587 90 E HA -0.258 4.013 4.350 -0.132 0.000 0.235 90 E C -1.881 174.662 176.600 -0.096 0.000 0.912 90 E CA -0.043 56.293 56.400 -0.107 0.000 0.933 90 E CB -0.745 28.928 29.700 -0.045 0.000 0.865 90 E HN 0.418 8.714 8.360 -0.107 0.000 0.567 91 P HA -0.274 4.234 4.420 -0.109 -0.154 0.270 91 P C -1.298 176.045 177.300 0.072 0.000 1.181 91 P CA 1.102 64.156 63.100 -0.076 0.000 0.767 91 P CB 0.537 32.222 31.700 -0.025 0.000 0.799 92 S N 1.701 117.505 115.700 0.173 0.000 2.554 92 S HA -0.043 4.523 4.470 0.160 0.000 0.278 92 S C -0.117 174.590 174.600 0.179 0.000 1.242 92 S CA -0.840 57.493 58.200 0.222 0.000 1.051 92 S CB 1.550 64.979 63.200 0.381 0.000 0.986 92 S HN 0.342 8.712 8.310 0.229 0.077 0.502 93 D N 4.696 125.182 120.400 0.144 0.000 2.795 93 D HA -0.283 4.399 4.640 0.070 0.000 0.221 93 D C -0.742 175.599 176.300 0.070 0.000 1.108 93 D CA 1.884 55.942 54.000 0.097 0.000 0.832 93 D CB 0.396 41.254 40.800 0.097 0.000 1.183 93 D HN 0.192 8.647 8.370 0.141 0.000 0.503 94 A N 1.621 124.441 122.820 0.000 0.000 2.396 94 A HA -0.022 4.346 4.320 -0.174 -0.153 0.279 94 A C -0.396 177.195 177.584 0.012 0.000 1.165 94 A CA -0.006 51.989 52.037 -0.069 0.000 0.824 94 A CB 0.476 19.409 19.000 -0.112 0.000 1.100 94 A HN 0.203 8.356 8.150 0.006 0.000 0.516 95 I N 4.913 125.532 120.570 0.082 0.000 2.321 95 I HA 0.099 4.328 4.170 0.099 0.000 0.291 95 I C 0.755 176.950 176.117 0.129 0.000 0.998 95 I CA -1.068 60.316 61.300 0.139 0.000 1.227 95 I CB 1.115 39.255 38.000 0.234 0.000 1.368 95 I HN 0.030 8.283 8.210 0.072 0.000 0.466 96 T N 10.660 125.260 114.554 0.077 0.000 2.822 96 T HA -0.328 4.111 4.350 0.025 -0.075 0.270 96 T C 0.196 174.964 174.700 0.112 0.000 1.064 96 T CA 3.329 65.466 62.100 0.061 0.000 1.131 96 T CB -0.181 68.708 68.868 0.035 0.000 0.858 96 T HN 0.998 9.275 8.240 0.061 0.000 0.483 97 C N -3.386 115.993 119.300 0.131 0.000 4.300 97 C HA -0.396 4.132 4.460 0.114 0.000 0.304 97 C C -0.935 174.109 174.990 0.090 0.000 1.367 97 C CA 1.250 60.341 59.018 0.122 0.000 2.032 97 C CB -1.838 25.990 27.740 0.145 0.000 1.285 97 C HN 0.566 8.828 8.230 0.127 0.044 0.737 98 R N -1.553 118.993 120.500 0.077 0.000 2.851 98 R HA -0.078 4.308 4.340 0.078 0.000 0.177 98 R C 0.288 176.621 176.300 0.055 0.000 0.888 98 R CA 1.001 57.141 56.100 0.067 0.000 1.326 98 R CB 0.183 30.517 30.300 0.056 0.000 1.668 98 R HN -0.080 8.235 8.270 0.075 0.000 0.575 99 D N 1.346 121.776 120.400 0.050 0.000 2.239 99 D HA -0.250 4.652 4.640 0.035 -0.241 0.202 99 D C 0.885 177.209 176.300 0.040 0.000 0.993 99 D CA 2.629 56.654 54.000 0.041 0.000 0.874 99 D CB -1.656 39.168 40.800 0.040 0.000 0.922 99 D HN 0.160 8.562 8.370 0.053 0.000 0.464 100 D N -2.508 117.920 120.400 0.046 0.000 2.371 100 D HA -0.165 4.496 4.640 0.035 0.000 0.221 100 D C 0.445 176.768 176.300 0.039 0.000 0.986 100 D CA 2.168 56.193 54.000 0.042 0.000 0.899 100 D CB -0.068 40.760 40.800 0.047 0.000 0.902 100 D HN -0.263 8.091 8.370 0.054 0.048 0.530 101 V N -2.093 117.846 119.914 0.042 0.000 3.477 101 V HA 0.169 4.308 4.120 0.032 0.000 0.297 101 V C -0.967 175.145 176.094 0.030 0.000 1.433 101 V CA -0.083 62.240 62.300 0.038 0.000 1.052 101 V CB 1.369 33.220 31.823 0.048 0.000 0.895 101 V HN 0.042 8.049 8.190 0.045 0.210 0.438 102 E N -1.377 118.840 120.200 0.029 0.000 3.293 102 E HA 0.192 4.554 4.350 0.021 0.000 0.218 102 E C -1.010 175.603 176.600 0.021 0.000 1.112 102 E CA 0.124 56.539 56.400 0.024 0.000 1.642 102 E CB 1.869 31.584 29.700 0.024 0.000 1.630 102 E HN -0.241 8.000 8.360 0.032 0.139 0.820 103 A N 0.000 122.834 122.820 0.024 0.000 2.254 103 A HA 0.000 4.332 4.320 0.020 0.000 0.244 103 A CA 0.000 52.050 52.037 0.022 0.000 0.836 103 A CB 0.000 19.011 19.000 0.018 0.000 0.831 103 A HN 0.000 8.059 8.150 0.028 0.107 0.486