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 1j9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSEVSDKRT cVSLTTQRLP VSRIKTYTIT EGSLRAVIFI TKRGLKVcAD DATA SEQUENCE PQATWVRDVV RSMDRKSNTR NNMIQTKPTG TQQSTNTAVT LTG 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 V HA 0.000 4.124 4.120 0.006 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 G N 3.939 112.743 108.800 0.008 0.000 2.336 2 G HA2 0.386 4.352 3.960 0.010 0.000 0.300 2 G HA3 0.386 4.351 3.960 0.008 0.000 0.300 2 G C -2.374 172.532 174.900 0.009 0.000 1.375 2 G CA -0.592 44.513 45.100 0.009 0.000 0.885 2 G HN 0.377 8.671 8.290 0.007 0.000 0.599 3 S N -0.899 114.807 115.700 0.010 0.000 2.751 3 S HA 0.183 4.659 4.470 0.010 0.000 0.310 3 S C -1.096 173.510 174.600 0.010 0.000 1.128 3 S CA -0.649 57.557 58.200 0.011 0.000 0.931 3 S CB 1.467 64.675 63.200 0.013 0.000 1.177 3 S HN 0.013 8.329 8.310 0.011 0.000 0.530 4 E N 2.530 122.736 120.200 0.010 0.000 2.289 4 E HA 0.164 4.519 4.350 0.008 0.000 0.278 4 E C -1.608 174.998 176.600 0.010 0.000 1.032 4 E CA -0.288 56.118 56.400 0.009 0.000 0.854 4 E CB 0.618 30.323 29.700 0.009 0.000 1.046 4 E HN 0.069 8.435 8.360 0.011 0.000 0.409 5 V N 1.687 121.606 119.914 0.008 0.000 3.164 5 V HA 0.107 4.233 4.120 0.009 0.000 0.313 5 V C 0.001 176.099 176.094 0.007 0.000 1.188 5 V CA -1.482 60.823 62.300 0.008 0.000 1.058 5 V CB 2.054 33.882 31.823 0.008 0.000 1.110 5 V HN -0.254 7.941 8.190 0.008 0.000 0.453 6 S N -0.459 115.245 115.700 0.006 0.000 1.860 6 S HA -0.189 4.284 4.470 0.004 0.000 0.241 6 S C -0.786 173.816 174.600 0.005 0.000 1.007 6 S CA 1.473 59.676 58.200 0.005 0.000 1.412 6 S CB -0.677 62.525 63.200 0.004 0.000 1.757 6 S HN 0.413 8.727 8.310 0.007 0.000 0.547 7 D N -0.443 119.961 120.400 0.006 0.000 2.414 7 D HA 0.124 4.767 4.640 0.005 0.000 0.237 7 D C -0.208 176.096 176.300 0.006 0.000 0.975 7 D CA 0.511 54.514 54.000 0.006 0.000 0.917 7 D CB 0.086 40.890 40.800 0.006 0.000 1.061 7 D HN -0.047 8.218 8.370 0.007 0.108 0.480 8 K N -0.873 119.532 120.400 0.008 0.000 2.218 8 K HA -0.226 4.100 4.320 0.009 0.000 0.250 8 K C -0.110 176.494 176.600 0.007 0.000 1.024 8 K CA 1.190 57.482 56.287 0.009 0.000 0.842 8 K CB 0.503 33.010 32.500 0.012 0.000 1.041 8 K HN -0.303 7.952 8.250 0.009 0.000 0.522 9 R N -1.472 119.032 120.500 0.007 0.000 2.789 9 R HA 0.137 4.479 4.340 0.003 0.000 0.166 9 R C 0.776 177.079 176.300 0.004 0.000 0.957 9 R CA 1.348 57.450 56.100 0.003 0.000 1.084 9 R CB 1.311 31.611 30.300 0.000 0.000 1.312 9 R HN 0.522 8.798 8.270 0.009 0.000 0.546 10 T N -1.546 113.011 114.554 0.005 0.000 3.075 10 T HA 0.234 4.588 4.350 0.006 0.000 0.251 10 T C -0.283 174.427 174.700 0.017 0.000 0.979 10 T CA 0.790 62.894 62.100 0.007 0.000 1.033 10 T CB 1.636 70.503 68.868 -0.001 0.000 1.104 10 T HN 0.006 8.250 8.240 0.006 0.000 0.473 11 c N -2.678 115.934 118.600 0.020 0.000 3.274 11 c HA 0.305 4.894 4.570 0.033 0.000 0.371 11 c C -1.331 172.776 174.090 0.028 0.000 2.432 11 c CA -2.347 54.001 56.329 0.031 0.000 1.291 11 c CB 1.328 43.864 42.510 0.044 0.000 2.851 11 c HN -0.551 7.689 8.230 0.015 0.000 0.456 12 V N 1.176 121.111 119.914 0.035 0.000 2.465 12 V HA 0.066 4.201 4.120 0.025 0.000 0.230 12 V C 0.601 176.714 176.094 0.032 0.000 1.084 12 V CA 1.438 63.757 62.300 0.031 0.000 1.092 12 V CB 0.371 32.214 31.823 0.033 0.000 0.730 12 V HN 0.284 8.500 8.190 0.044 0.000 0.491 13 S N -2.753 112.971 115.700 0.041 0.000 2.786 13 S HA 0.157 4.647 4.470 0.033 0.000 0.302 13 S C -1.402 173.230 174.600 0.053 0.000 1.080 13 S CA -1.498 56.727 58.200 0.042 0.000 0.925 13 S CB 2.020 65.245 63.200 0.042 0.000 1.325 13 S HN -0.237 8.102 8.310 0.048 0.000 0.576 14 L N 1.488 122.745 121.223 0.057 0.000 2.277 14 L HA 0.082 4.603 4.340 0.067 -0.141 0.284 14 L C -0.407 176.527 176.870 0.105 0.000 1.028 14 L CA -0.484 54.398 54.840 0.068 0.000 0.835 14 L CB -0.041 42.046 42.059 0.047 0.000 1.215 14 L HN 0.218 8.479 8.230 0.052 0.000 0.425 15 T N 4.820 119.462 114.554 0.148 0.000 14.213 15 T HA -0.253 4.259 4.350 0.271 0.000 0.420 15 T C -0.163 174.630 174.700 0.155 0.000 1.440 15 T CA 1.518 63.745 62.100 0.212 0.000 2.335 15 T CB -0.408 68.612 68.868 0.253 0.000 2.754 15 T HN 0.877 9.103 8.240 0.149 0.103 0.199 16 T N 0.005 114.647 114.554 0.146 0.000 5.979 16 T HA -0.279 4.112 4.350 0.069 0.000 0.273 16 T C -1.390 173.345 174.700 0.057 0.000 2.195 16 T CA 2.029 64.179 62.100 0.084 0.000 3.693 16 T CB -0.431 68.477 68.868 0.067 0.000 0.944 16 T HN 0.254 8.606 8.240 0.186 0.000 1.117 17 Q N -1.815 118.037 119.800 0.087 0.000 3.021 17 Q HA 0.155 4.492 4.340 -0.005 0.000 0.234 17 Q C -1.459 174.563 176.000 0.037 0.000 0.930 17 Q CA -1.440 54.388 55.803 0.041 0.000 0.714 17 Q CB 0.647 29.417 28.738 0.053 0.000 1.325 17 Q HN -0.220 8.058 8.270 0.153 0.084 0.473 18 R N 4.154 124.583 120.500 -0.118 0.000 2.630 18 R HA -0.092 4.072 4.340 -0.293 0.000 0.286 18 R C -0.901 175.268 176.300 -0.219 0.000 1.391 18 R CA 0.540 56.413 56.100 -0.378 0.000 1.027 18 R CB -0.857 28.985 30.300 -0.764 0.000 1.099 18 R HN 0.390 8.567 8.270 -0.155 0.000 0.525 19 L N 6.854 128.060 121.223 -0.028 0.000 2.371 19 L HA 0.206 4.514 4.340 -0.052 0.000 0.272 19 L C -1.759 175.085 176.870 -0.044 0.000 1.124 19 L CA -2.383 52.438 54.840 -0.031 0.000 0.816 19 L CB 0.543 42.602 42.059 0.000 0.000 1.129 19 L HN -0.417 7.879 8.230 0.119 0.005 0.448 20 P HA 0.115 4.511 4.420 -0.041 0.000 0.276 20 P C 0.479 177.758 177.300 -0.035 0.000 1.243 20 P CA -0.783 62.291 63.100 -0.043 0.000 0.768 20 P CB 0.799 32.474 31.700 -0.042 0.000 0.856 21 V N 6.048 125.944 119.914 -0.030 0.000 2.380 21 V HA -0.500 3.568 4.120 -0.087 0.000 0.251 21 V C 1.221 177.305 176.094 -0.016 0.000 1.063 21 V CA 3.472 65.745 62.300 -0.045 0.000 1.055 21 V CB 0.180 31.980 31.823 -0.038 0.000 0.657 21 V HN 0.380 8.567 8.190 -0.006 0.000 0.455 22 S N -2.318 113.375 115.700 -0.011 0.000 2.419 22 S HA -0.267 4.205 4.470 0.003 0.000 0.235 22 S C 1.900 176.501 174.600 0.002 0.000 1.019 22 S CA 2.757 60.955 58.200 -0.002 0.000 0.982 22 S CB -0.317 62.879 63.200 -0.005 0.000 0.789 22 S HN 0.009 8.301 8.310 -0.014 0.010 0.490 23 R N -0.385 120.113 120.500 -0.003 0.000 2.189 23 R HA 0.061 4.407 4.340 0.009 0.000 0.203 23 R C -0.420 175.891 176.300 0.018 0.000 1.012 23 R CA 0.264 56.368 56.100 0.005 0.000 1.015 23 R CB 0.703 31.003 30.300 -0.001 0.000 0.938 23 R HN 0.125 8.217 8.270 -0.012 0.170 0.472 24 I N -1.105 119.472 120.570 0.012 0.000 2.638 24 I HA -0.274 3.931 4.170 0.059 0.000 0.286 24 I C -0.451 175.707 176.117 0.068 0.000 1.088 24 I CA 1.795 63.120 61.300 0.040 0.000 1.397 24 I CB 0.274 38.272 38.000 -0.002 0.000 1.414 24 I HN -0.313 7.761 8.210 -0.008 0.131 0.566 25 K N 4.191 124.652 120.400 0.102 0.000 2.253 25 K HA 0.176 4.545 4.320 0.081 0.000 0.225 25 K C -0.009 176.684 176.600 0.154 0.000 1.037 25 K CA 0.067 56.415 56.287 0.101 0.000 0.928 25 K CB 1.362 33.909 32.500 0.078 0.000 1.057 25 K HN 0.867 9.056 8.250 0.119 0.133 0.462 26 T N -3.988 110.673 114.554 0.178 0.000 2.910 26 T HA 0.241 4.785 4.350 0.324 0.000 0.287 26 T C -2.165 172.734 174.700 0.331 0.000 1.050 26 T CA -2.517 59.720 62.100 0.229 0.000 1.011 26 T CB 1.549 70.469 68.868 0.086 0.000 1.195 26 T HN -0.613 7.716 8.240 0.149 0.000 0.540 27 Y N -1.601 118.743 120.300 0.073 0.000 2.588 27 Y HA 0.932 5.589 4.550 0.021 -0.095 0.343 27 Y C -1.844 174.018 175.900 -0.064 0.000 1.065 27 Y CA -2.733 55.375 58.100 0.013 0.000 1.038 27 Y CB 3.538 42.021 38.460 0.038 0.000 1.297 27 Y HN -0.028 8.268 8.280 0.028 0.000 0.467 28 T N 2.463 116.926 114.554 -0.152 0.000 2.937 28 T HA 0.289 4.433 4.350 -0.344 0.000 0.297 28 T C -1.528 173.086 174.700 -0.143 0.000 0.991 28 T CA -0.376 61.596 62.100 -0.212 0.000 0.990 28 T CB 2.591 71.371 68.868 -0.147 0.000 0.991 28 T HN 0.820 8.873 8.240 -0.086 0.135 0.440 29 I N 8.038 128.535 120.570 -0.122 0.000 2.392 29 I HA 0.641 4.948 4.170 -0.107 -0.201 0.295 29 I C -0.217 175.854 176.117 -0.077 0.000 0.985 29 I CA -1.345 59.905 61.300 -0.083 0.000 1.221 29 I CB 2.232 40.215 38.000 -0.029 0.000 1.366 29 I HN 0.435 8.549 8.210 -0.161 0.000 0.467 30 T N 5.852 120.365 114.554 -0.069 0.000 2.944 30 T HA 0.327 4.645 4.350 -0.054 0.000 0.284 30 T C 0.070 174.745 174.700 -0.043 0.000 1.010 30 T CA -2.084 59.984 62.100 -0.054 0.000 1.025 30 T CB 1.619 70.457 68.868 -0.050 0.000 1.079 30 T HN 0.441 8.636 8.240 -0.075 0.000 0.516 31 E N 0.599 120.778 120.200 -0.035 0.000 2.453 31 E HA 0.079 4.412 4.350 -0.028 0.000 0.211 31 E C 0.308 176.894 176.600 -0.023 0.000 0.897 31 E CA -0.682 55.701 56.400 -0.028 0.000 1.063 31 E CB 0.544 30.229 29.700 -0.025 0.000 1.080 31 E HN 0.473 8.812 8.360 -0.035 0.000 0.512 32 G N -0.720 108.065 108.800 -0.024 0.000 2.570 32 G HA2 0.030 3.979 3.960 -0.017 0.000 0.276 32 G HA3 0.030 3.978 3.960 -0.020 0.000 0.276 32 G C 0.518 175.407 174.900 -0.018 0.000 1.346 32 G CA -0.609 44.479 45.100 -0.020 0.000 1.034 32 G HN -0.632 7.642 8.290 -0.027 0.000 0.512 33 S N -1.560 114.131 115.700 -0.015 0.000 2.434 33 S HA -0.302 4.162 4.470 -0.011 0.000 0.243 33 S C 1.080 175.671 174.600 -0.015 0.000 1.045 33 S CA 2.778 60.970 58.200 -0.013 0.000 1.019 33 S CB -0.010 63.184 63.200 -0.010 0.000 0.811 33 S HN 0.162 8.464 8.310 -0.014 0.000 0.485 34 L N -1.716 119.496 121.223 -0.018 0.000 1.976 34 L HA -0.196 4.134 4.340 -0.018 0.000 0.209 34 L C 0.188 177.042 176.870 -0.026 0.000 1.071 34 L CA 1.221 56.048 54.840 -0.022 0.000 0.746 34 L CB -0.071 41.972 42.059 -0.026 0.000 0.890 34 L HN -0.509 7.680 8.230 -0.019 0.030 0.432 35 R N -2.578 117.904 120.500 -0.030 0.000 3.109 35 R HA -0.412 4.073 4.340 -0.037 -0.167 0.241 35 R C -1.516 174.759 176.300 -0.043 0.000 0.882 35 R CA 0.565 56.644 56.100 -0.034 0.000 0.604 35 R CB -2.180 28.105 30.300 -0.025 0.000 1.040 35 R HN -0.263 7.926 8.270 -0.030 0.063 0.480 36 A N -2.599 120.187 122.820 -0.056 0.000 2.469 36 A HA 0.491 4.768 4.320 -0.072 0.000 0.299 36 A C -2.358 175.153 177.584 -0.122 0.000 1.098 36 A CA -1.555 50.436 52.037 -0.075 0.000 0.737 36 A CB 4.261 23.228 19.000 -0.056 0.000 1.312 36 A HN 0.367 8.482 8.150 -0.057 0.000 0.414 37 V N -2.158 117.641 119.914 -0.192 0.000 2.383 37 V HA 0.445 4.523 4.120 -0.244 -0.104 0.275 37 V C -1.942 173.869 176.094 -0.471 0.000 1.036 37 V CA -1.831 60.262 62.300 -0.346 0.000 0.889 37 V CB 0.653 32.194 31.823 -0.470 0.000 0.985 37 V HN 0.789 8.771 8.190 -0.175 0.102 0.459 38 I N 7.569 127.920 120.570 -0.364 0.000 2.353 38 I HA 0.546 4.808 4.170 -0.195 -0.209 0.293 38 I C -0.571 175.382 176.117 -0.274 0.000 0.992 38 I CA -2.396 58.756 61.300 -0.247 0.000 1.268 38 I CB 0.416 38.354 38.000 -0.103 0.000 1.387 38 I HN 1.137 9.043 8.210 -0.259 0.149 0.478 39 F N 7.346 127.343 119.950 0.078 0.000 2.427 39 F HA 0.361 4.975 4.527 0.145 0.000 0.348 39 F C -0.662 175.184 175.800 0.078 0.000 1.125 39 F CA -1.745 56.311 58.000 0.094 0.000 0.989 39 F CB 1.990 41.031 39.000 0.069 0.000 1.165 39 F HN 0.817 9.065 8.300 0.109 0.117 0.442 40 I N 4.589 125.323 120.570 0.274 0.000 2.359 40 I HA 0.458 4.878 4.170 0.141 -0.166 0.294 40 I C -0.100 176.105 176.117 0.147 0.000 0.987 40 I CA -1.175 60.223 61.300 0.164 0.000 1.225 40 I CB 1.612 39.677 38.000 0.108 0.000 1.366 40 I HN 1.355 9.631 8.210 0.314 0.122 0.466 41 T N 5.059 119.677 114.554 0.106 0.000 2.912 41 T HA 0.493 5.049 4.350 0.081 -0.158 0.280 41 T C 1.328 176.064 174.700 0.059 0.000 0.989 41 T CA -2.149 59.997 62.100 0.078 0.000 0.995 41 T CB 1.552 70.458 68.868 0.064 0.000 1.077 41 T HN 0.711 8.895 8.240 0.097 0.114 0.531 42 K N 2.273 122.701 120.400 0.046 0.000 2.280 42 K HA -0.277 4.067 4.320 0.039 0.000 0.202 42 K C 1.425 178.043 176.600 0.031 0.000 1.047 42 K CA 3.216 59.525 56.287 0.037 0.000 0.942 42 K CB -0.276 32.242 32.500 0.030 0.000 0.739 42 K HN 0.034 8.310 8.250 0.043 0.000 0.457 43 R N -2.809 117.710 120.500 0.032 0.000 2.323 43 R HA -0.001 4.353 4.340 0.023 0.000 0.198 43 R C 0.477 176.795 176.300 0.029 0.000 0.988 43 R CA 0.145 56.261 56.100 0.027 0.000 1.041 43 R CB -0.016 30.299 30.300 0.026 0.000 0.926 43 R HN -0.222 8.036 8.270 0.036 0.033 0.476 44 G N -1.488 107.333 108.800 0.036 0.000 2.159 44 G HA2 -0.416 3.566 3.960 0.037 0.000 0.256 44 G HA3 -0.416 3.561 3.960 0.028 0.000 0.256 44 G C -0.913 174.011 174.900 0.040 0.000 0.977 44 G CA 0.230 45.351 45.100 0.035 0.000 0.652 44 G HN 0.076 8.181 8.290 0.040 0.209 0.531 45 L N 2.005 123.256 121.223 0.047 0.000 2.313 45 L HA 0.036 4.402 4.340 0.045 0.000 0.282 45 L C -1.192 175.722 176.870 0.073 0.000 1.092 45 L CA -0.353 54.518 54.840 0.052 0.000 0.831 45 L CB 0.880 42.968 42.059 0.049 0.000 1.159 45 L HN -0.663 7.537 8.230 0.046 0.057 0.442 46 K N 5.248 125.689 120.400 0.068 0.000 2.182 46 K HA 0.791 5.423 4.320 0.115 -0.243 0.262 46 K C -1.860 174.793 176.600 0.088 0.000 0.957 46 K CA -1.419 54.919 56.287 0.084 0.000 0.842 46 K CB 2.273 34.807 32.500 0.058 0.000 1.099 46 K HN 0.203 8.485 8.250 0.054 0.000 0.438 47 V N 0.971 120.961 119.914 0.126 0.000 3.158 47 V HA 0.319 4.492 4.120 0.087 0.000 0.311 47 V C -2.235 173.922 176.094 0.104 0.000 1.181 47 V CA -2.555 59.819 62.300 0.124 0.000 1.054 47 V CB 4.427 36.348 31.823 0.164 0.000 1.085 47 V HN 0.471 8.654 8.190 0.171 0.110 0.446 48 c N -0.777 117.875 118.600 0.086 0.000 2.529 48 c HA 0.839 5.527 4.570 -0.036 -0.139 0.329 48 c C -1.573 172.562 174.090 0.075 0.000 1.194 48 c CA -2.298 54.048 56.329 0.028 0.000 1.779 48 c CB 1.920 44.435 42.510 0.008 0.000 2.322 48 c HN 0.435 8.721 8.230 0.094 0.000 0.500 49 A N 0.000 122.822 122.820 0.002 0.000 2.572 49 A HA 0.708 5.194 4.320 0.116 -0.096 0.295 49 A C -2.546 175.024 177.584 -0.023 0.000 1.072 49 A CA -1.290 50.785 52.037 0.064 0.000 0.691 49 A CB 3.598 22.740 19.000 0.237 0.000 1.291 49 A HN 1.014 9.010 8.150 -0.104 0.092 0.404 50 D N 1.276 121.683 120.400 0.012 0.000 2.308 50 D HA 0.421 5.045 4.640 -0.028 0.000 0.251 50 D C 0.014 176.279 176.300 -0.059 0.000 1.127 50 D CA -1.878 52.113 54.000 -0.016 0.000 0.876 50 D CB 1.359 42.170 40.800 0.017 0.000 1.176 50 D HN -0.223 8.185 8.370 0.063 0.000 0.446 51 P HA -0.035 4.313 4.420 -0.121 0.000 0.242 51 P C -0.489 176.772 177.300 -0.065 0.000 1.197 51 P CA 0.779 63.826 63.100 -0.088 0.000 0.765 51 P CB 0.482 32.136 31.700 -0.075 0.000 0.936 52 Q N -1.996 117.779 119.800 -0.040 0.000 2.432 52 Q HA -0.119 4.209 4.340 -0.020 0.000 0.205 52 Q C -0.869 175.124 176.000 -0.012 0.000 0.945 52 Q CA 0.921 56.714 55.803 -0.018 0.000 0.924 52 Q CB -0.330 28.408 28.738 0.001 0.000 1.016 52 Q HN 0.123 8.290 8.270 -0.031 0.084 0.503 53 A N -0.723 122.073 122.820 -0.040 0.000 2.362 53 A HA 0.193 4.550 4.320 0.061 0.000 0.276 53 A C 0.343 177.872 177.584 -0.091 0.000 1.153 53 A CA -0.019 51.999 52.037 -0.030 0.000 0.813 53 A CB 0.448 19.403 19.000 -0.076 0.000 1.081 53 A HN -0.654 7.411 8.150 -0.068 0.044 0.507 54 T N 7.839 122.404 114.554 0.018 0.000 2.777 54 T HA -0.331 4.008 4.350 -0.018 0.000 0.266 54 T C 1.384 176.097 174.700 0.022 0.000 1.040 54 T CA 4.968 67.081 62.100 0.020 0.000 1.141 54 T CB 0.016 68.923 68.868 0.064 0.000 0.868 54 T HN 0.598 8.888 8.240 0.083 0.000 0.444 55 W N 0.851 122.154 121.300 0.006 0.000 2.342 55 W HA -0.244 4.407 4.660 -0.016 0.000 0.297 55 W C 1.071 177.588 176.519 -0.003 0.000 1.213 55 W CA 3.046 60.386 57.345 -0.008 0.000 1.251 55 W CB -1.289 28.162 29.460 -0.016 0.000 1.136 55 W HN -0.055 8.327 8.180 0.336 0.000 0.526 56 V N 2.751 122.019 119.914 -1.077 0.000 2.307 56 V HA -0.615 2.598 4.120 -1.512 0.000 0.245 56 V C 2.430 178.287 176.094 -0.396 0.000 1.045 56 V CA 4.129 65.806 62.300 -1.038 0.000 1.024 56 V CB -0.585 30.757 31.823 -0.802 0.000 0.651 56 V HN -0.515 6.984 8.190 -0.975 0.107 0.449 57 R N -0.479 119.869 120.500 -0.254 0.000 2.127 57 R HA -0.407 3.850 4.340 -0.139 0.000 0.238 57 R C 2.413 178.647 176.300 -0.111 0.000 1.134 57 R CA 4.055 60.071 56.100 -0.141 0.000 0.975 57 R CB -0.384 29.864 30.300 -0.086 0.000 0.865 57 R HN 0.170 8.223 8.270 -0.249 0.067 0.447 58 D N -0.701 119.646 120.400 -0.088 0.000 2.117 58 D HA -0.176 4.446 4.640 -0.030 0.000 0.198 58 D C 2.420 178.684 176.300 -0.060 0.000 0.982 58 D CA 3.933 57.911 54.000 -0.037 0.000 0.828 58 D CB -0.042 40.775 40.800 0.028 0.000 0.967 58 D HN 0.064 8.177 8.370 -0.093 0.201 0.464 59 V N 0.874 120.728 119.914 -0.100 0.000 2.427 59 V HA -0.370 3.713 4.120 -0.062 0.000 0.248 59 V C 1.631 177.610 176.094 -0.191 0.000 1.051 59 V CA 3.561 65.786 62.300 -0.125 0.000 1.048 59 V CB -0.094 31.616 31.823 -0.188 0.000 0.666 59 V HN -0.064 7.860 8.190 -0.145 0.178 0.456 60 V N 1.098 120.878 119.914 -0.223 0.000 2.332 60 V HA -0.585 3.138 4.120 -0.662 0.000 0.248 60 V C 1.578 177.484 176.094 -0.314 0.000 1.055 60 V CA 4.960 67.023 62.300 -0.395 0.000 1.038 60 V CB -0.415 31.238 31.823 -0.283 0.000 0.651 60 V HN 0.747 8.622 8.190 -0.199 0.195 0.450 61 R N -1.627 118.785 120.500 -0.147 0.000 2.081 61 R HA -0.362 3.955 4.340 -0.039 0.000 0.235 61 R C 2.382 178.653 176.300 -0.049 0.000 1.131 61 R CA 2.864 58.925 56.100 -0.066 0.000 0.960 61 R CB -0.909 29.369 30.300 -0.036 0.000 0.856 61 R HN -0.463 7.643 8.270 -0.125 0.089 0.436 62 S N -0.167 115.495 115.700 -0.064 0.000 2.357 62 S HA -0.164 4.301 4.470 -0.009 0.000 0.221 62 S C 2.340 176.923 174.600 -0.028 0.000 1.031 62 S CA 3.135 61.316 58.200 -0.032 0.000 0.982 62 S CB -0.145 63.039 63.200 -0.026 0.000 0.853 62 S HN -0.695 7.487 8.310 -0.080 0.080 0.458 63 M N 2.068 121.605 119.600 -0.104 0.000 2.116 63 M HA -0.489 3.992 4.480 0.003 0.000 0.255 63 M C 1.876 178.265 176.300 0.148 0.000 1.075 63 M CA 4.886 60.145 55.300 -0.069 0.000 1.087 63 M CB -0.653 31.677 32.600 -0.449 0.000 1.340 63 M HN 0.858 8.916 8.290 -0.172 0.128 0.402 64 D N -2.268 118.235 120.400 0.171 0.000 2.123 64 D HA -0.313 4.609 4.640 0.471 0.000 0.196 64 D C 1.702 178.087 176.300 0.143 0.000 0.992 64 D CA 3.281 57.448 54.000 0.278 0.000 0.833 64 D CB -0.067 40.856 40.800 0.206 0.000 0.954 64 D HN -0.444 7.931 8.370 0.011 0.001 0.455 65 R N -1.340 119.210 120.500 0.084 0.000 2.073 65 R HA -0.248 4.279 4.340 0.056 -0.153 0.229 65 R C 2.853 179.187 176.300 0.057 0.000 1.120 65 R CA 2.613 58.747 56.100 0.057 0.000 0.967 65 R CB 0.003 30.324 30.300 0.035 0.000 0.862 65 R HN -0.183 8.026 8.270 0.062 0.098 0.436 66 K N -0.711 119.725 120.400 0.060 0.000 2.103 66 K HA -0.277 4.068 4.320 0.041 0.000 0.207 66 K C 0.698 177.341 176.600 0.071 0.000 1.048 66 K CA 2.974 59.294 56.287 0.057 0.000 0.930 66 K CB 0.074 32.604 32.500 0.051 0.000 0.716 66 K HN 0.340 8.433 8.250 0.057 0.191 0.444 67 S N -4.792 110.969 115.700 0.102 0.000 2.592 67 S HA 0.214 4.726 4.470 0.069 0.000 0.243 67 S C 0.090 174.737 174.600 0.078 0.000 1.160 67 S CA -1.553 56.703 58.200 0.093 0.000 1.145 67 S CB -0.454 62.820 63.200 0.123 0.000 0.909 67 S HN -0.142 8.050 8.310 0.132 0.198 0.487 68 N N 2.577 121.316 118.700 0.066 0.000 2.051 68 N HA -0.110 4.726 4.740 0.061 -0.059 0.192 68 N C 1.256 176.786 175.510 0.032 0.000 1.049 68 N CA 2.599 55.680 53.050 0.051 0.000 0.845 68 N CB 0.343 38.856 38.487 0.043 0.000 1.031 68 N HN -0.394 7.880 8.380 0.062 0.143 0.425 69 T N -1.261 113.310 114.554 0.028 0.000 3.023 69 T HA 0.066 4.425 4.350 0.015 0.000 0.249 69 T C 1.632 176.343 174.700 0.019 0.000 1.050 69 T CA 1.050 63.161 62.100 0.019 0.000 1.088 69 T CB 0.165 69.043 68.868 0.017 0.000 0.946 69 T HN 0.198 8.457 8.240 0.030 0.000 0.480 70 R N 1.576 122.090 120.500 0.025 0.000 2.159 70 R HA -0.477 3.875 4.340 0.021 0.000 0.252 70 R C 1.544 177.856 176.300 0.020 0.000 1.144 70 R CA 3.930 60.044 56.100 0.024 0.000 0.961 70 R CB -0.227 30.093 30.300 0.033 0.000 0.877 70 R HN 0.334 8.622 8.270 0.030 0.000 0.444 71 N N -3.483 115.229 118.700 0.020 0.000 2.073 71 N HA -0.352 4.396 4.740 0.012 0.000 0.199 71 N C 2.769 178.283 175.510 0.006 0.000 1.023 71 N CA 3.049 56.105 53.050 0.010 0.000 0.880 71 N CB -0.613 37.874 38.487 0.000 0.000 1.052 71 N HN -0.179 8.223 8.380 0.025 -0.007 0.449 72 N N -0.605 118.099 118.700 0.006 0.000 2.171 72 N HA -0.169 4.571 4.740 0.001 0.000 0.184 72 N C 1.386 176.900 175.510 0.006 0.000 1.021 72 N CA 2.096 55.148 53.050 0.004 0.000 0.854 72 N CB -0.198 38.291 38.487 0.004 0.000 0.994 72 N HN 0.150 8.455 8.380 0.007 0.079 0.426 73 M N -0.353 119.252 119.600 0.009 0.000 2.426 73 M HA -0.262 4.223 4.480 0.008 0.000 0.261 73 M C -0.582 175.723 176.300 0.009 0.000 1.068 73 M CA 1.591 56.897 55.300 0.010 0.000 1.066 73 M CB 0.368 32.975 32.600 0.012 0.000 1.399 73 M HN -0.338 7.773 8.290 0.011 0.186 0.449 74 I N -5.197 115.379 120.570 0.009 0.000 2.436 74 I HA 0.208 4.383 4.170 0.008 0.000 0.289 74 I C -2.113 174.007 176.117 0.005 0.000 1.010 74 I CA -1.027 60.278 61.300 0.008 0.000 1.098 74 I CB 1.403 39.410 38.000 0.012 0.000 1.266 74 I HN -0.620 7.418 8.210 0.009 0.178 0.434 75 Q N 5.331 125.134 119.800 0.004 0.000 3.394 75 Q HA 0.214 4.554 4.340 0.001 0.000 0.285 75 Q C -0.784 175.217 176.000 0.002 0.000 0.866 75 Q CA -0.570 55.234 55.803 0.002 0.000 0.844 75 Q CB 0.787 29.526 28.738 0.001 0.000 1.472 75 Q HN 0.212 8.485 8.270 0.005 0.000 0.401 76 T N 2.504 117.060 114.554 0.003 0.000 2.778 76 T HA -0.139 4.214 4.350 0.004 0.000 0.282 76 T C -0.533 174.168 174.700 0.002 0.000 0.983 76 T CA 1.678 63.780 62.100 0.003 0.000 1.193 76 T CB 0.404 69.275 68.868 0.004 0.000 0.938 76 T HN -0.223 8.020 8.240 0.004 0.000 0.523 77 K N 6.829 127.230 120.400 0.002 0.000 2.316 77 K HA 0.351 4.672 4.320 0.000 0.000 0.267 77 K C -1.682 174.918 176.600 0.001 0.000 1.025 77 K CA -1.973 54.315 56.287 0.001 0.000 0.896 77 K CB 1.295 33.795 32.500 0.001 0.000 1.124 77 K HN 0.173 8.424 8.250 0.002 0.000 0.451 78 P HA 0.377 4.798 4.420 0.002 0.000 0.274 78 P C -1.471 175.829 177.300 0.001 0.000 1.256 78 P CA -0.190 62.911 63.100 0.001 0.000 0.795 78 P CB 0.810 32.510 31.700 0.001 0.000 1.038 79 T N -1.523 113.031 114.554 0.001 0.000 2.901 79 T HA 0.317 4.667 4.350 0.000 0.000 0.293 79 T C 0.216 174.917 174.700 0.001 0.000 1.084 79 T CA -0.373 61.727 62.100 0.001 0.000 1.008 79 T CB 2.331 71.200 68.868 0.001 0.000 1.170 79 T HN 0.179 8.420 8.240 0.001 0.000 0.509 80 G N 1.293 110.093 108.800 0.000 0.000 2.618 80 G HA2 0.214 4.174 3.960 0.000 0.000 0.222 80 G HA3 0.214 4.174 3.960 0.000 0.000 0.222 80 G C -0.799 174.101 174.900 0.001 0.000 1.520 80 G CA 0.825 45.925 45.100 0.000 0.000 0.930 80 G HN 0.516 8.806 8.290 0.000 0.000 0.547 81 T N -1.281 113.273 114.554 0.001 0.000 2.838 81 T HA 0.451 4.802 4.350 0.001 0.000 0.292 81 T C -1.252 173.448 174.700 0.001 0.000 1.113 81 T CA -0.213 61.887 62.100 0.001 0.000 1.008 81 T CB 3.011 71.879 68.868 0.001 0.000 1.259 81 T HN -0.130 8.111 8.240 0.000 0.000 0.520 82 Q N 0.299 120.100 119.800 0.001 0.000 2.552 82 Q HA 0.414 4.754 4.340 0.001 0.000 0.289 82 Q C -1.852 174.148 176.000 0.001 0.000 1.097 82 Q CA -0.856 54.947 55.803 0.001 0.000 0.812 82 Q CB 3.002 31.740 28.738 0.001 0.000 1.460 82 Q HN 0.280 8.550 8.270 0.001 0.000 0.452 83 Q N -0.064 119.736 119.800 0.001 0.000 2.416 83 Q HA 0.561 4.901 4.340 0.001 0.000 0.279 83 Q C -1.741 174.260 176.000 0.001 0.000 1.101 83 Q CA -0.394 55.410 55.803 0.001 0.000 0.830 83 Q CB 2.175 30.913 28.738 0.001 0.000 1.402 83 Q HN 0.508 8.778 8.270 0.001 0.000 0.445 84 S N 0.781 116.481 115.700 0.001 0.000 2.615 84 S HA 0.451 4.921 4.470 0.001 0.000 0.269 84 S C -1.620 172.980 174.600 0.001 0.000 1.161 84 S CA -0.719 57.481 58.200 0.001 0.000 0.817 84 S CB 1.946 65.147 63.200 0.001 0.000 1.131 84 S HN 0.356 8.666 8.310 0.001 0.000 0.467 85 T N 2.854 117.408 114.554 0.001 0.000 2.881 85 T HA 0.119 4.469 4.350 0.001 0.000 0.278 85 T C -0.808 173.892 174.700 0.001 0.000 0.982 85 T CA -0.212 61.889 62.100 0.001 0.000 0.989 85 T CB 0.655 69.524 68.868 0.001 0.000 1.058 85 T HN 0.367 8.607 8.240 0.001 0.000 0.529 86 N N 1.001 119.702 118.700 0.001 0.000 2.381 86 N HA 0.101 4.842 4.740 0.001 0.000 0.254 86 N C -1.332 174.179 175.510 0.001 0.000 1.264 86 N CA 0.024 53.074 53.050 0.001 0.000 0.942 86 N CB 1.212 39.699 38.487 0.000 0.000 1.190 86 N HN 0.340 8.720 8.380 0.001 0.000 0.495 87 T N -5.130 109.425 114.554 0.001 0.000 2.831 87 T HA 0.613 4.964 4.350 0.001 0.000 0.287 87 T C -2.044 172.657 174.700 0.001 0.000 1.070 87 T CA -1.299 60.802 62.100 0.001 0.000 1.010 87 T CB 2.458 71.326 68.868 0.001 0.000 1.264 87 T HN 0.389 8.629 8.240 0.001 0.000 0.532 88 A N 0.892 123.712 122.820 0.001 0.000 2.498 88 A HA 0.255 4.576 4.320 0.001 0.000 0.305 88 A C -2.116 175.468 177.584 0.001 0.000 1.031 88 A CA 0.761 52.798 52.037 0.001 0.000 0.998 88 A CB 0.636 19.637 19.000 0.000 0.000 1.429 88 A HN 0.431 8.581 8.150 0.001 0.000 0.387 89 V N 2.962 122.876 119.914 0.001 0.000 2.697 89 V HA 0.116 4.236 4.120 0.001 0.000 0.296 89 V C -1.183 174.911 176.094 0.001 0.000 1.140 89 V CA -0.569 61.731 62.300 0.001 0.000 0.921 89 V CB 1.677 33.501 31.823 0.001 0.000 1.036 89 V HN -0.073 8.117 8.190 0.001 0.000 0.438 90 T N 7.324 121.879 114.554 0.001 0.000 2.929 90 T HA 0.378 4.729 4.350 0.001 0.000 0.284 90 T C -1.166 173.534 174.700 0.000 0.000 1.014 90 T CA -0.361 61.740 62.100 0.000 0.000 1.051 90 T CB 0.807 69.676 68.868 0.000 0.000 1.028 90 T HN -0.150 8.090 8.240 0.000 0.000 0.485 91 L N 1.843 123.066 121.223 0.001 0.000 2.307 91 L HA 0.347 4.687 4.340 0.001 0.000 0.284 91 L C 0.224 177.095 176.870 0.000 0.000 1.023 91 L CA -0.252 54.588 54.840 0.001 0.000 0.810 91 L CB 1.240 43.300 42.059 0.001 0.000 1.231 91 L HN 0.101 8.331 8.230 0.001 0.000 0.423 92 T N 5.010 119.564 114.554 0.000 0.000 2.939 92 T HA -0.141 4.209 4.350 0.000 0.000 0.319 92 T C 0.049 174.749 174.700 0.000 0.000 1.082 92 T CA 0.328 62.428 62.100 0.000 0.000 1.133 92 T CB 0.375 69.243 68.868 0.000 0.000 1.019 92 T HN 0.494 8.734 8.240 0.000 0.000 0.548 93 G N 0.000 108.800 108.800 0.000 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G CA 0.000 45.100 45.100 0.000 0.000 0.502 93 G HN 0.000 8.290 8.290 0.000 0.000 0.925