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 2yup_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKPP TYQVLEYGEA VAQYTFKGDL EVELSFRKGE HICLIRKVNE DATA SEQUENCE NWYEGRITGT GRQGIFPASY VQVSREPRLR LCDDSGPSSG 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.109 45.100 0.016 0.000 0.502 2 S N 1.611 117.316 115.700 0.009 0.000 2.510 2 S HA -0.042 4.431 4.470 0.004 0.000 0.230 2 S C 0.883 175.485 174.600 0.004 0.000 1.066 2 S CA 0.680 58.883 58.200 0.005 0.000 0.941 2 S CB 0.447 63.650 63.200 0.005 0.000 0.829 2 S HN 0.139 8.456 8.310 0.010 0.000 0.530 3 S N 1.496 117.199 115.700 0.005 0.000 2.730 3 S HA 0.194 4.666 4.470 0.004 0.000 0.284 3 S C 1.239 175.842 174.600 0.005 0.000 1.153 3 S CA -0.870 57.333 58.200 0.005 0.000 0.995 3 S CB 1.356 64.559 63.200 0.005 0.000 1.058 3 S HN -0.379 7.935 8.310 0.006 0.000 0.552 4 G N -0.652 108.151 108.800 0.004 0.000 2.434 4 G HA2 -0.095 3.868 3.960 0.005 0.000 0.214 4 G HA3 -0.095 3.867 3.960 0.004 0.000 0.214 4 G C 0.248 175.151 174.900 0.006 0.000 1.202 4 G CA 0.220 45.323 45.100 0.005 0.000 0.788 4 G HN 0.080 8.373 8.290 0.004 0.000 0.539 5 S N 0.979 116.682 115.700 0.006 0.000 2.562 5 S HA 0.089 4.562 4.470 0.006 0.000 0.281 5 S C -1.049 173.556 174.600 0.007 0.000 1.333 5 S CA 0.126 58.330 58.200 0.006 0.000 1.052 5 S CB 0.289 63.492 63.200 0.006 0.000 0.884 5 S HN -0.145 8.168 8.310 0.005 0.000 0.506 6 S N 2.691 118.396 115.700 0.008 0.000 2.582 6 S HA 0.182 4.658 4.470 0.009 0.000 0.296 6 S C -0.016 174.590 174.600 0.010 0.000 1.118 6 S CA -0.680 57.526 58.200 0.010 0.000 0.947 6 S CB 2.242 65.449 63.200 0.011 0.000 1.131 6 S HN -0.059 8.256 8.310 0.008 0.000 0.453 7 G N 2.566 111.373 108.800 0.011 0.000 2.557 7 G HA2 0.059 4.025 3.960 0.010 0.000 0.213 7 G HA3 0.059 4.025 3.960 0.010 0.000 0.213 7 G C -0.522 174.386 174.900 0.013 0.000 1.221 7 G CA -0.047 45.060 45.100 0.011 0.000 0.832 7 G HN 0.207 8.503 8.290 0.010 0.000 0.556 8 K N 2.949 123.357 120.400 0.014 0.000 2.469 8 K HA 0.063 4.393 4.320 0.017 0.000 0.274 8 K C -1.873 174.739 176.600 0.020 0.000 0.983 8 K CA -1.187 55.110 56.287 0.017 0.000 0.974 8 K CB -0.195 32.317 32.500 0.019 0.000 0.913 8 K HN -0.326 7.932 8.250 0.014 0.000 0.493 9 P HA 0.193 4.626 4.420 0.021 0.000 0.271 9 P C -2.002 175.317 177.300 0.031 0.000 1.218 9 P CA -1.628 61.487 63.100 0.024 0.000 0.780 9 P CB -0.326 31.387 31.700 0.023 0.000 0.901 10 P HA 0.096 4.545 4.420 0.048 0.000 0.268 10 P C -1.265 176.069 177.300 0.057 0.000 1.282 10 P CA 0.100 63.225 63.100 0.043 0.000 0.880 10 P CB -0.731 30.989 31.700 0.033 0.000 0.971 11 T N 2.121 116.722 114.554 0.079 0.000 2.821 11 T HA 0.069 4.483 4.350 0.106 0.000 0.306 11 T C -1.499 173.306 174.700 0.174 0.000 1.313 11 T CA -0.756 61.408 62.100 0.106 0.000 1.012 11 T CB 1.365 70.277 68.868 0.074 0.000 1.298 11 T HN -0.264 8.022 8.240 0.077 0.000 0.502 12 Y N 2.686 123.000 120.300 0.023 0.000 2.593 12 Y HA 0.213 4.782 4.550 0.031 0.000 0.331 12 Y C -0.734 175.190 175.900 0.042 0.000 0.986 12 Y CA -0.425 57.693 58.100 0.030 0.000 1.262 12 Y CB 0.738 39.212 38.460 0.023 0.000 1.098 12 Y HN 0.132 8.551 8.280 0.230 0.000 0.506 13 Q N 7.453 127.170 119.800 -0.138 0.000 2.402 13 Q HA -0.004 4.318 4.340 -0.030 0.000 0.231 13 Q C 0.694 176.615 176.000 -0.132 0.000 0.888 13 Q CA 0.287 56.041 55.803 -0.081 0.000 0.938 13 Q CB 0.405 29.138 28.738 -0.009 0.000 1.086 13 Q HN 0.438 8.606 8.270 -0.170 0.000 0.543 14 V N 2.182 121.923 119.914 -0.288 0.000 2.418 14 V HA -0.458 3.773 4.120 0.184 0.000 0.258 14 V C 0.875 176.924 176.094 -0.074 0.000 1.088 14 V CA 3.570 65.776 62.300 -0.156 0.000 1.091 14 V CB -0.152 31.424 31.823 -0.411 0.000 0.669 14 V HN 0.271 8.204 8.190 -0.428 0.000 0.461 15 L N -5.082 116.032 121.223 -0.181 0.000 2.171 15 L HA -0.378 3.983 4.340 0.036 0.000 0.216 15 L C 1.203 178.081 176.870 0.014 0.000 1.084 15 L CA 2.561 57.395 54.840 -0.010 0.000 0.771 15 L CB -1.428 40.662 42.059 0.052 0.000 0.890 15 L HN -0.449 7.519 8.230 -0.385 0.031 0.437 16 E N -2.212 117.981 120.200 -0.011 0.000 2.028 16 E HA -0.348 3.973 4.350 -0.048 0.000 0.191 16 E C 1.096 177.655 176.600 -0.069 0.000 0.988 16 E CA 1.566 57.926 56.400 -0.066 0.000 0.799 16 E CB 0.709 30.319 29.700 -0.151 0.000 0.755 16 E HN -0.113 8.095 8.360 -0.019 0.140 0.447 17 Y N -1.327 118.951 120.300 -0.037 0.000 2.546 17 Y HA -0.343 4.204 4.550 -0.005 0.000 0.351 17 Y C 0.837 176.735 175.900 -0.004 0.000 1.266 17 Y CA 2.020 60.109 58.100 -0.018 0.000 1.487 17 Y CB 0.391 38.834 38.460 -0.028 0.000 1.365 17 Y HN -0.298 7.995 8.280 0.156 0.081 0.642 18 G N -1.791 107.127 108.800 0.196 0.000 2.537 18 G HA2 0.107 4.249 3.960 0.078 0.000 0.273 18 G HA3 0.107 4.098 3.960 0.106 0.033 0.273 18 G C -2.029 172.919 174.900 0.080 0.000 1.189 18 G CA -0.901 44.264 45.100 0.109 0.000 0.881 18 G HN -0.122 8.325 8.290 0.262 0.000 0.535 19 E N 0.716 120.928 120.200 0.021 0.000 2.256 19 E HA 0.427 4.780 4.350 0.005 0.000 0.268 19 E C -2.281 174.255 176.600 -0.108 0.000 0.877 19 E CA -0.907 55.486 56.400 -0.012 0.000 0.757 19 E CB 3.742 33.459 29.700 0.029 0.000 1.183 19 E HN 0.464 8.707 8.360 0.007 0.121 0.418 20 A N 5.263 127.974 122.820 -0.183 0.000 2.587 20 A HA 1.020 5.324 4.320 -0.243 -0.130 0.293 20 A C -2.804 174.538 177.584 -0.403 0.000 1.087 20 A CA -1.494 50.382 52.037 -0.268 0.000 0.692 20 A CB 3.970 22.809 19.000 -0.270 0.000 1.291 20 A HN 0.060 8.111 8.150 -0.165 0.000 0.407 21 V N -0.567 119.125 119.914 -0.370 0.000 2.531 21 V HA 0.387 4.334 4.120 -0.519 -0.138 0.301 21 V C -0.780 175.145 176.094 -0.281 0.000 1.034 21 V CA -2.222 59.840 62.300 -0.396 0.000 0.865 21 V CB 3.505 35.129 31.823 -0.331 0.000 0.995 21 V HN 0.424 8.327 8.190 -0.286 0.115 0.424 22 A N 8.061 130.710 122.820 -0.285 0.000 2.515 22 A HA -0.083 4.064 4.320 -0.288 0.000 0.263 22 A C -0.492 177.059 177.584 -0.054 0.000 1.096 22 A CA 0.887 52.806 52.037 -0.197 0.000 0.769 22 A CB -0.164 18.771 19.000 -0.108 0.000 1.040 22 A HN 0.280 8.254 8.150 -0.294 0.000 0.505 23 Q N 4.230 124.036 119.800 0.010 0.000 2.259 23 Q HA 0.009 4.234 4.340 -0.192 0.000 0.201 23 Q C 0.306 176.110 176.000 -0.327 0.000 0.938 23 Q CA 1.164 56.883 55.803 -0.140 0.000 0.872 23 Q CB 1.624 30.325 28.738 -0.062 0.000 0.971 23 Q HN 0.058 8.381 8.270 0.088 0.000 0.494 24 Y N -2.587 117.791 120.300 0.129 0.000 2.425 24 Y HA 0.149 4.740 4.550 0.068 0.000 0.344 24 Y C -1.092 174.971 175.900 0.272 0.000 0.969 24 Y CA -1.756 56.419 58.100 0.125 0.000 1.052 24 Y CB 2.320 40.767 38.460 -0.021 0.000 1.215 24 Y HN -0.535 8.029 8.280 0.473 0.000 0.451 25 T N 5.176 119.899 114.554 0.282 0.000 2.761 25 T HA -0.168 4.432 4.350 0.204 -0.128 0.287 25 T C -0.627 174.160 174.700 0.144 0.000 0.931 25 T CA 1.086 63.295 62.100 0.181 0.000 1.164 25 T CB 0.147 69.064 68.868 0.081 0.000 0.876 25 T HN 0.130 8.490 8.240 0.201 0.000 0.534 26 F N 9.234 129.028 119.950 -0.260 0.000 2.380 26 F HA 0.184 4.713 4.527 0.004 0.000 0.319 26 F C -1.135 174.474 175.800 -0.319 0.000 1.113 26 F CA -0.544 57.252 58.000 -0.339 0.000 1.056 26 F CB 2.636 41.121 39.000 -0.858 0.000 1.289 26 F HN -0.407 7.714 8.300 -0.298 0.000 0.515 27 K N 3.049 122.777 120.400 -1.120 0.000 2.553 27 K HA 0.221 4.373 4.320 -0.280 0.000 0.250 27 K C -1.779 174.451 176.600 -0.615 0.000 0.953 27 K CA -0.556 55.372 56.287 -0.598 0.000 0.800 27 K CB 2.379 34.643 32.500 -0.393 0.000 1.243 27 K HN 0.109 6.793 8.250 -2.610 0.000 0.435 28 G N 3.993 112.736 108.800 -0.094 0.000 2.733 28 G HA2 0.311 4.275 3.960 0.006 0.000 0.297 28 G HA3 0.311 4.473 3.960 0.337 0.000 0.297 28 G C -2.690 172.253 174.900 0.072 0.000 1.422 28 G CA 0.401 45.556 45.100 0.091 0.000 0.942 28 G HN 0.067 8.337 8.290 -0.034 0.000 0.510 29 D N -0.207 120.231 120.400 0.063 0.000 2.463 29 D HA 0.069 4.733 4.640 0.041 0.000 0.237 29 D C 0.642 176.979 176.300 0.061 0.000 1.013 29 D CA 0.181 54.209 54.000 0.047 0.000 0.910 29 D CB 0.898 41.713 40.800 0.024 0.000 1.080 29 D HN 0.030 8.441 8.370 0.068 0.000 0.498 30 L N 0.426 121.694 121.223 0.074 0.000 2.473 30 L HA -0.062 4.307 4.340 0.048 0.000 0.268 30 L C 0.545 177.462 176.870 0.079 0.000 1.215 30 L CA -0.239 54.641 54.840 0.066 0.000 0.823 30 L CB 0.707 42.804 42.059 0.064 0.000 1.099 30 L HN -0.648 7.632 8.230 0.083 0.000 0.483 31 E N 0.682 120.917 120.200 0.058 0.000 2.021 31 E HA -0.358 4.033 4.350 0.068 0.000 0.200 31 E C 2.168 178.814 176.600 0.078 0.000 1.015 31 E CA 3.014 59.450 56.400 0.061 0.000 0.824 31 E CB 0.225 29.948 29.700 0.038 0.000 0.762 31 E HN 0.259 8.645 8.360 0.043 0.000 0.454 32 V N -5.703 114.244 119.914 0.055 0.000 2.439 32 V HA -0.329 3.814 4.120 0.039 0.000 0.253 32 V C -0.363 175.807 176.094 0.126 0.000 1.074 32 V CA 2.606 64.936 62.300 0.050 0.000 1.076 32 V CB -0.486 31.327 31.823 -0.017 0.000 0.664 32 V HN -0.340 7.870 8.190 0.035 0.000 0.461 33 E N -0.230 120.069 120.200 0.165 0.000 2.003 33 E HA 0.020 4.537 4.350 0.279 0.000 0.279 33 E C -0.880 175.874 176.600 0.258 0.000 1.132 33 E CA -0.501 56.056 56.400 0.263 0.000 0.888 33 E CB -1.332 28.559 29.700 0.320 0.000 1.056 33 E HN -0.469 7.849 8.360 0.132 0.121 0.399 34 L N 6.270 127.651 121.223 0.264 0.000 2.312 34 L HA 0.230 4.702 4.340 0.220 0.000 0.281 34 L C -1.617 175.383 176.870 0.217 0.000 1.070 34 L CA -0.508 54.496 54.840 0.273 0.000 0.805 34 L CB 1.709 44.002 42.059 0.390 0.000 1.174 34 L HN -0.356 8.034 8.230 0.267 0.000 0.434 35 S N 4.424 120.216 115.700 0.153 0.000 2.608 35 S HA 0.332 4.733 4.470 -0.115 0.000 0.291 35 S C -1.237 173.355 174.600 -0.013 0.000 1.146 35 S CA -0.574 57.617 58.200 -0.016 0.000 1.043 35 S CB 1.479 64.689 63.200 0.017 0.000 1.037 35 S HN 0.175 8.580 8.310 0.157 0.000 0.520 36 F N -1.765 118.233 119.950 0.080 0.000 2.693 36 F HA 0.338 4.866 4.527 0.001 0.000 0.309 36 F C -2.962 172.857 175.800 0.032 0.000 1.129 36 F CA -1.263 56.737 58.000 0.000 0.000 0.948 36 F CB 1.216 40.139 39.000 -0.129 0.000 1.315 36 F HN -0.400 7.465 8.300 -0.726 0.000 0.447 37 R N -0.658 119.995 120.500 0.255 0.000 2.393 37 R HA 0.229 4.653 4.340 0.141 0.000 0.310 37 R C -0.316 176.088 176.300 0.173 0.000 0.968 37 R CA -1.764 54.435 56.100 0.166 0.000 0.867 37 R CB 1.435 31.790 30.300 0.092 0.000 1.124 37 R HN 0.393 8.805 8.270 0.237 0.000 0.450 38 K N 4.874 125.360 120.400 0.144 0.000 2.586 38 K HA -0.711 3.811 4.320 0.100 -0.141 0.280 38 K C 0.887 177.513 176.600 0.043 0.000 0.972 38 K CA 2.234 58.569 56.287 0.080 0.000 1.040 38 K CB 0.038 32.550 32.500 0.019 0.000 0.870 38 K HN 0.200 8.530 8.250 0.133 0.000 0.497 39 G N 6.615 115.423 108.800 0.014 0.000 2.383 39 G HA2 -0.485 3.489 3.960 0.023 0.000 0.229 39 G HA3 -0.485 3.499 3.960 0.040 0.000 0.229 39 G C 0.024 174.976 174.900 0.088 0.000 1.089 39 G CA -0.263 44.858 45.100 0.035 0.000 0.640 39 G HN 0.656 8.937 8.290 -0.014 0.000 0.510 40 E N 2.249 122.490 120.200 0.067 0.000 2.459 40 E HA -0.187 4.230 4.350 0.112 0.000 0.264 40 E C -0.788 175.849 176.600 0.062 0.000 1.055 40 E CA 1.167 57.616 56.400 0.081 0.000 0.957 40 E CB 0.673 30.409 29.700 0.061 0.000 0.952 40 E HN -0.198 8.095 8.360 0.062 0.104 0.448 41 H N 2.021 121.051 119.070 -0.067 0.000 2.661 41 H HA 0.377 5.015 4.556 -0.105 -0.145 0.290 41 H C -0.166 175.108 175.328 -0.090 0.000 1.082 41 H CA -1.291 54.709 56.048 -0.080 0.000 1.234 41 H CB 0.364 30.099 29.762 -0.044 0.000 1.387 41 H HN 0.281 8.676 8.280 0.192 0.000 0.476 42 I N 4.762 125.259 120.570 -0.121 0.000 2.371 42 I HA -0.135 4.007 4.170 -0.047 0.000 0.290 42 I C -0.215 175.897 176.117 -0.008 0.000 1.028 42 I CA -0.000 61.242 61.300 -0.096 0.000 1.345 42 I CB 0.942 38.785 38.000 -0.261 0.000 1.407 42 I HN 0.201 8.264 8.210 -0.245 0.000 0.501 43 C N 8.709 128.023 119.300 0.025 0.000 2.289 43 C HA 0.019 4.496 4.460 0.029 0.000 0.340 43 C C -0.837 174.207 174.990 0.090 0.000 1.152 43 C CA -0.411 58.619 59.018 0.020 0.000 1.650 43 C CB -0.180 27.513 27.740 -0.078 0.000 2.203 43 C HN 0.235 8.477 8.230 0.021 0.000 0.511 44 L N 7.811 129.116 121.223 0.138 0.000 2.500 44 L HA -0.059 4.617 4.340 0.206 -0.212 0.272 44 L C 0.384 177.410 176.870 0.260 0.000 1.149 44 L CA 0.618 55.574 54.840 0.193 0.000 0.897 44 L CB -0.545 41.620 42.059 0.176 0.000 1.178 44 L HN 0.141 8.434 8.230 0.105 0.000 0.473 45 I N 4.263 124.972 120.570 0.231 0.000 2.522 45 I HA -0.094 4.403 4.170 0.545 0.000 0.240 45 I C -0.034 176.178 176.117 0.158 0.000 1.078 45 I CA 2.327 63.802 61.300 0.290 0.000 1.422 45 I CB 0.763 38.893 38.000 0.217 0.000 1.188 45 I HN -0.515 7.802 8.210 0.178 0.000 0.442 46 R N -1.658 118.899 120.500 0.095 0.000 2.513 46 R HA 0.168 4.526 4.340 0.029 0.000 0.283 46 R C -1.414 174.892 176.300 0.010 0.000 1.535 46 R CA -1.493 54.629 56.100 0.037 0.000 1.315 46 R CB 0.382 30.690 30.300 0.014 0.000 1.163 46 R HN -0.301 8.025 8.270 0.094 0.000 0.573 47 K N 5.122 125.540 120.400 0.029 0.000 2.440 47 K HA -0.189 4.123 4.320 -0.013 0.000 0.275 47 K C 0.208 176.727 176.600 -0.136 0.000 1.082 47 K CA 0.863 57.130 56.287 -0.034 0.000 1.135 47 K CB 0.127 32.641 32.500 0.023 0.000 0.864 47 K HN 0.184 8.471 8.250 0.061 0.000 0.479 48 V N 6.173 125.971 119.914 -0.193 0.000 2.307 48 V HA -0.325 3.721 4.120 -0.123 0.000 0.245 48 V C 0.171 176.158 176.094 -0.179 0.000 1.045 48 V CA 2.141 64.343 62.300 -0.163 0.000 1.024 48 V CB 0.365 32.100 31.823 -0.147 0.000 0.651 48 V HN 0.371 8.429 8.190 -0.221 0.000 0.449 49 N N -5.229 113.302 118.700 -0.281 0.000 3.355 49 N HA 0.080 4.709 4.740 -0.186 0.000 0.238 49 N C -1.650 173.624 175.510 -0.394 0.000 1.466 49 N CA -0.999 51.911 53.050 -0.233 0.000 0.882 49 N CB 0.771 39.202 38.487 -0.094 0.000 1.406 49 N HN -0.513 7.614 8.380 -0.422 0.000 0.500 50 E N -4.022 116.055 120.200 -0.206 0.000 2.401 50 E HA -0.375 3.882 4.350 -0.155 0.000 0.199 50 E C -0.376 176.176 176.600 -0.081 0.000 1.023 50 E CA 1.753 58.075 56.400 -0.130 0.000 0.859 50 E CB -0.120 29.574 29.700 -0.010 0.000 0.780 50 E HN 0.350 8.638 8.360 -0.119 0.000 0.523 51 N N -2.405 116.243 118.700 -0.086 0.000 2.418 51 N HA 0.120 4.851 4.740 -0.016 0.000 0.199 51 N C -0.604 174.831 175.510 -0.125 0.000 1.044 51 N CA 1.173 54.206 53.050 -0.028 0.000 0.943 51 N CB 0.860 39.419 38.487 0.120 0.000 1.154 51 N HN -0.260 7.986 8.380 -0.088 0.082 0.467 52 W N -1.192 119.977 121.300 -0.217 0.000 2.365 52 W HA 0.308 5.091 4.660 -0.145 -0.210 0.316 52 W C -0.577 175.662 176.519 -0.466 0.000 1.164 52 W CA -0.593 56.601 57.345 -0.251 0.000 1.204 52 W CB 0.782 30.110 29.460 -0.221 0.000 1.213 52 W HN -0.174 8.413 8.180 0.317 -0.217 0.539 53 Y N -0.235 119.872 120.300 -0.323 0.000 2.364 53 Y HA 0.269 4.671 4.550 -0.247 0.000 0.340 53 Y C -1.072 174.228 175.900 -1.001 0.000 0.975 53 Y CA -0.954 56.844 58.100 -0.503 0.000 1.089 53 Y CB 3.831 42.102 38.460 -0.316 0.000 1.192 53 Y HN 0.971 8.986 8.280 -0.265 0.106 0.454 54 E N 3.815 123.816 120.200 -0.332 0.000 2.277 54 E HA 0.481 4.801 4.350 -0.371 -0.194 0.274 54 E C -0.930 175.667 176.600 -0.003 0.000 1.022 54 E CA -1.525 54.734 56.400 -0.235 0.000 0.853 54 E CB 2.513 32.163 29.700 -0.084 0.000 1.086 54 E HN 0.447 8.720 8.360 -0.145 0.000 0.397 55 G N 2.773 111.672 108.800 0.166 0.000 2.588 55 G HA2 0.396 4.561 3.960 0.183 0.000 0.281 55 G HA3 0.396 4.588 3.960 0.386 0.000 0.281 55 G C -3.248 171.788 174.900 0.226 0.000 1.223 55 G CA 0.401 45.658 45.100 0.263 0.000 0.871 55 G HN 0.428 8.814 8.290 0.159 0.000 0.492 56 R N -3.523 117.082 120.500 0.175 0.000 2.692 56 R HA 0.287 4.717 4.340 0.150 0.000 0.269 56 R C -2.189 174.163 176.300 0.086 0.000 1.030 56 R CA -0.842 55.331 56.100 0.121 0.000 0.882 56 R CB 3.472 33.812 30.300 0.067 0.000 1.250 56 R HN -0.434 7.931 8.270 0.158 0.000 0.465 57 I N 0.918 121.536 120.570 0.081 0.000 2.523 57 I HA 0.355 4.556 4.170 0.051 0.000 0.281 57 I C -0.682 175.461 176.117 0.043 0.000 1.126 57 I CA -3.331 58.007 61.300 0.063 0.000 1.187 57 I CB -1.719 36.332 38.000 0.085 0.000 1.478 57 I HN 0.058 8.321 8.210 0.089 0.000 0.522 58 T N 6.302 120.870 114.554 0.024 0.000 2.867 58 T HA -0.362 3.993 4.350 0.010 0.000 0.290 58 T C 0.760 175.470 174.700 0.017 0.000 1.025 58 T CA 2.857 64.964 62.100 0.011 0.000 1.146 58 T CB 0.610 69.474 68.868 -0.006 0.000 1.024 58 T HN -0.078 8.174 8.240 0.020 0.000 0.519 59 G N 8.077 116.886 108.800 0.015 0.000 2.424 59 G HA2 -0.216 3.752 3.960 0.012 0.000 0.207 59 G HA3 -0.216 3.755 3.960 0.017 0.000 0.207 59 G C 0.020 174.932 174.900 0.021 0.000 1.061 59 G CA -0.086 45.024 45.100 0.016 0.000 0.657 59 G HN 0.420 8.718 8.290 0.013 0.000 0.508 60 T N 0.622 115.193 114.554 0.029 0.000 3.045 60 T HA 0.126 4.493 4.350 0.027 0.000 0.239 60 T C 1.494 176.214 174.700 0.033 0.000 1.008 60 T CA 0.584 62.703 62.100 0.032 0.000 1.143 60 T CB 2.688 71.581 68.868 0.041 0.000 0.894 60 T HN -0.192 7.996 8.240 0.032 0.071 0.451 61 G N 2.739 111.562 108.800 0.038 0.000 2.699 61 G HA2 -0.261 3.719 3.960 0.034 0.000 0.198 61 G HA3 -0.261 3.720 3.960 0.035 0.000 0.198 61 G C -0.762 174.169 174.900 0.053 0.000 1.033 61 G CA -0.393 44.731 45.100 0.039 0.000 0.728 61 G HN -0.519 7.796 8.290 0.042 0.000 0.484 62 R N 2.197 122.735 120.500 0.063 0.000 2.655 62 R HA -0.321 4.065 4.340 0.077 0.000 0.266 62 R C -1.661 174.699 176.300 0.100 0.000 0.981 62 R CA 1.130 57.280 56.100 0.084 0.000 1.098 62 R CB 0.370 30.728 30.300 0.098 0.000 0.928 62 R HN -0.356 7.890 8.270 0.058 0.058 0.425 63 Q N 0.148 120.018 119.800 0.116 0.000 2.468 63 Q HA 0.043 4.482 4.340 0.165 0.000 0.263 63 Q C -2.112 173.972 176.000 0.140 0.000 0.979 63 Q CA -0.168 55.714 55.803 0.132 0.000 0.932 63 Q CB 3.512 32.306 28.738 0.092 0.000 1.462 63 Q HN 0.217 8.554 8.270 0.112 0.000 0.403 64 G N 2.687 111.594 108.800 0.178 0.000 2.399 64 G HA2 0.369 4.379 3.960 0.083 0.000 0.256 64 G HA3 0.369 4.521 3.960 0.154 -0.100 0.256 64 G C -2.701 172.277 174.900 0.130 0.000 1.236 64 G CA 0.451 45.636 45.100 0.142 0.000 0.914 64 G HN -0.253 8.170 8.290 0.222 0.000 0.482 65 I N -4.536 116.085 120.570 0.085 0.000 2.947 65 I HA 1.013 5.111 4.170 -0.409 -0.173 0.314 65 I C -2.031 174.143 176.117 0.096 0.000 1.028 65 I CA -2.599 58.653 61.300 -0.080 0.000 1.077 65 I CB 3.469 41.471 38.000 0.002 0.000 1.274 65 I HN 0.516 8.680 8.210 0.108 0.111 0.485 66 F N -6.662 113.394 119.950 0.177 0.000 2.719 66 F HA 0.692 5.006 4.527 -0.354 0.000 0.309 66 F C -2.847 172.758 175.800 -0.325 0.000 1.138 66 F CA -3.076 54.823 58.000 -0.168 0.000 0.943 66 F CB 0.937 39.890 39.000 -0.079 0.000 1.304 66 F HN -0.274 7.691 8.300 -0.558 0.000 0.445 67 P HA 0.074 3.942 4.420 -0.919 0.000 0.271 67 P C -0.659 176.648 177.300 0.012 0.000 1.220 67 P CA -0.397 62.356 63.100 -0.579 0.000 0.768 67 P CB 0.274 31.528 31.700 -0.742 0.000 0.848 68 A N 6.363 129.226 122.820 0.072 0.000 1.858 68 A HA -0.302 4.202 4.320 0.306 0.000 0.216 68 A C 1.909 179.610 177.584 0.196 0.000 1.190 68 A CA 3.403 55.584 52.037 0.239 0.000 0.617 68 A CB -0.456 18.737 19.000 0.322 0.000 0.827 68 A HN 0.613 8.710 8.150 -0.088 0.000 0.443 69 S N -3.212 112.583 115.700 0.158 0.000 2.428 69 S HA -0.397 4.114 4.470 0.068 0.000 0.240 69 S C 1.029 175.700 174.600 0.117 0.000 1.036 69 S CA 2.705 60.969 58.200 0.106 0.000 1.009 69 S CB -0.365 62.863 63.200 0.047 0.000 0.803 69 S HN 0.176 8.549 8.310 0.105 0.000 0.486 70 Y N -3.988 116.347 120.300 0.059 0.000 2.269 70 Y HA -0.123 4.511 4.550 0.140 0.000 0.294 70 Y C 0.052 176.116 175.900 0.273 0.000 1.120 70 Y CA 1.891 60.114 58.100 0.206 0.000 1.159 70 Y CB 0.567 39.216 38.460 0.315 0.000 1.024 70 Y HN -0.768 7.666 8.280 0.541 0.170 0.532 71 V N -6.785 113.286 119.914 0.261 0.000 3.234 71 V HA 0.287 4.549 4.120 -0.014 -0.151 0.317 71 V C -0.821 175.268 176.094 -0.009 0.000 1.081 71 V CA -3.056 59.247 62.300 0.004 0.000 1.037 71 V CB 1.857 33.544 31.823 -0.228 0.000 1.148 71 V HN -0.507 7.764 8.190 0.291 0.094 0.453 72 Q N 0.514 120.250 119.800 -0.106 0.000 2.333 72 Q HA 0.295 4.604 4.340 -0.050 0.000 0.265 72 Q C -0.907 174.989 176.000 -0.173 0.000 0.989 72 Q CA -1.567 54.175 55.803 -0.101 0.000 0.842 72 Q CB 2.051 30.735 28.738 -0.090 0.000 1.262 72 Q HN 0.411 8.458 8.270 -0.172 0.119 0.451 73 V N 8.602 128.415 119.914 -0.168 0.000 2.406 73 V HA -0.011 3.934 4.120 -0.291 0.000 0.272 73 V C -0.618 175.407 176.094 -0.116 0.000 1.043 73 V CA 0.635 62.805 62.300 -0.216 0.000 0.915 73 V CB 0.357 32.034 31.823 -0.243 0.000 0.988 73 V HN 0.668 8.792 8.190 -0.111 0.000 0.466 74 S N 8.139 123.775 115.700 -0.106 0.000 2.731 74 S HA 0.252 4.697 4.470 -0.041 0.000 0.244 74 S C -0.817 173.767 174.600 -0.026 0.000 1.084 74 S CA 1.159 59.327 58.200 -0.054 0.000 0.877 74 S CB 2.096 65.266 63.200 -0.051 0.000 0.798 74 S HN 0.442 8.670 8.310 -0.136 0.000 0.496 75 R N 2.851 123.334 120.500 -0.028 0.000 2.472 75 R HA 0.231 4.578 4.340 0.012 0.000 0.294 75 R C -1.978 174.330 176.300 0.013 0.000 1.243 75 R CA -0.885 55.218 56.100 0.005 0.000 1.023 75 R CB 1.457 31.772 30.300 0.025 0.000 1.157 75 R HN -0.423 7.814 8.270 -0.055 0.000 0.530 76 E N 7.765 127.984 120.200 0.031 0.000 2.392 76 E HA 0.056 4.463 4.350 0.095 0.000 0.264 76 E C -1.066 175.573 176.600 0.066 0.000 1.024 76 E CA -0.883 55.563 56.400 0.075 0.000 0.903 76 E CB -0.607 29.152 29.700 0.099 0.000 0.963 76 E HN 0.370 8.747 8.360 0.029 0.000 0.432 77 P HA -0.024 4.411 4.420 0.024 0.000 0.288 77 P C -0.726 176.580 177.300 0.010 0.000 1.291 77 P CA -0.589 62.537 63.100 0.043 0.000 0.766 77 P CB 1.273 33.012 31.700 0.065 0.000 1.242 78 R N -0.946 119.534 120.500 -0.033 0.000 2.659 78 R HA 0.122 4.450 4.340 -0.020 0.000 0.290 78 R C -1.249 175.015 176.300 -0.061 0.000 1.253 78 R CA 0.147 56.224 56.100 -0.039 0.000 1.010 78 R CB 1.631 31.907 30.300 -0.041 0.000 1.236 78 R HN 0.122 8.354 8.270 -0.063 0.000 0.413 79 L N 5.566 126.763 121.223 -0.045 0.000 2.965 79 L HA 0.206 4.507 4.340 -0.066 0.000 0.254 79 L C -0.770 176.077 176.870 -0.038 0.000 1.220 79 L CA -0.528 54.282 54.840 -0.049 0.000 1.023 79 L CB -0.020 42.015 42.059 -0.040 0.000 1.355 79 L HN 0.132 8.344 8.230 -0.031 0.000 0.545 80 R N -3.396 117.084 120.500 -0.034 0.000 3.261 80 R HA -0.283 4.043 4.340 -0.024 0.000 0.257 80 R C -0.552 175.735 176.300 -0.023 0.000 1.014 80 R CA 0.485 56.569 56.100 -0.027 0.000 0.681 80 R CB -2.123 28.161 30.300 -0.027 0.000 1.155 80 R HN 0.039 8.215 8.270 -0.035 0.073 0.424 81 L N -0.628 120.582 121.223 -0.021 0.000 2.034 81 L HA -0.189 4.138 4.340 -0.022 0.000 0.203 81 L C 1.502 178.362 176.870 -0.016 0.000 1.074 81 L CA 2.266 57.094 54.840 -0.020 0.000 0.748 81 L CB 0.179 42.226 42.059 -0.021 0.000 0.905 81 L HN -0.045 8.173 8.230 -0.020 0.000 0.439 82 C N -3.323 115.969 119.300 -0.013 0.000 3.108 82 C HA 0.221 4.674 4.460 -0.011 0.000 0.321 82 C C -1.936 173.049 174.990 -0.009 0.000 1.357 82 C CA -1.999 57.012 59.018 -0.010 0.000 1.562 82 C CB 2.688 30.423 27.740 -0.008 0.000 2.003 82 C HN -0.633 7.590 8.230 -0.013 0.000 0.460 83 D N 1.314 121.709 120.400 -0.007 0.000 2.408 83 D HA 0.105 4.741 4.640 -0.006 0.000 0.261 83 D C -1.363 174.934 176.300 -0.004 0.000 1.190 83 D CA -0.537 53.460 54.000 -0.006 0.000 0.910 83 D CB -0.031 40.765 40.800 -0.007 0.000 1.097 83 D HN -0.185 8.181 8.370 -0.007 0.000 0.522 84 D N 3.698 124.096 120.400 -0.002 0.000 2.399 84 D HA 0.034 4.674 4.640 -0.001 0.000 0.241 84 D C -0.471 175.829 176.300 -0.001 0.000 1.133 84 D CA 0.515 54.514 54.000 -0.001 0.000 0.890 84 D CB 0.924 41.725 40.800 0.001 0.000 1.201 84 D HN -0.093 8.276 8.370 -0.002 0.000 0.432 85 S N 1.286 116.986 115.700 -0.000 0.000 2.400 85 S HA -0.034 4.436 4.470 -0.001 0.000 0.295 85 S C 0.210 174.810 174.600 0.001 0.000 1.113 85 S CA 0.167 58.367 58.200 0.000 0.000 1.064 85 S CB 0.212 63.411 63.200 -0.000 0.000 0.990 85 S HN 0.046 8.356 8.310 0.000 0.000 0.502 86 G N 5.328 114.128 108.800 0.001 0.000 2.325 86 G HA2 -0.218 3.743 3.960 0.002 0.000 0.274 86 G HA3 -0.218 3.743 3.960 0.002 0.000 0.274 86 G C -1.171 173.731 174.900 0.003 0.000 0.921 86 G CA -0.568 44.533 45.100 0.002 0.000 1.340 86 G HN 0.373 8.663 8.290 0.000 0.000 0.447 87 P HA -0.038 4.385 4.420 0.005 0.000 0.215 87 P C -0.757 176.546 177.300 0.005 0.000 1.157 87 P CA 0.769 63.872 63.100 0.004 0.000 0.859 87 P CB 0.719 32.422 31.700 0.005 0.000 0.786 88 S N -3.984 111.719 115.700 0.005 0.000 2.541 88 S HA 0.047 4.521 4.470 0.006 0.000 0.271 88 S C -0.157 174.446 174.600 0.005 0.000 1.133 88 S CA -0.820 57.383 58.200 0.006 0.000 0.876 88 S CB 2.143 65.347 63.200 0.007 0.000 1.105 88 S HN -0.784 7.528 8.310 0.004 0.000 0.470 89 S N 1.906 117.609 115.700 0.005 0.000 2.377 89 S HA 0.022 4.494 4.470 0.004 0.000 0.223 89 S C 0.963 175.566 174.600 0.005 0.000 1.030 89 S CA 0.632 58.834 58.200 0.005 0.000 0.970 89 S CB 0.145 63.347 63.200 0.004 0.000 0.830 89 S HN 0.623 8.936 8.310 0.005 0.000 0.473 90 G N 0.000 108.804 108.800 0.006 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 90 G CA 0.000 45.104 45.100 0.007 0.000 0.502 90 G HN 0.000 8.294 8.290 0.006 0.000 0.925