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 2k0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKAQPIEIA GHEFARKADA LAFMKVMLNR YRPGDIVSTV DGAFLVEALK DATA SEQUENCE RHPDATSKIG PGVRNFEVRS ADYGTQCFWI LRTDGSEERF SYKKCVLEHH DATA SEQUENCE HHHH 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 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 A N 3.090 125.909 122.820 -0.002 0.000 3.037 2 A HA 0.172 4.492 4.320 -0.001 0.000 0.272 2 A C -1.094 176.489 177.584 -0.002 0.000 1.723 2 A CA 0.006 52.043 52.037 -0.001 0.000 1.413 2 A CB -1.476 17.524 19.000 0.001 0.000 1.112 2 A HN 0.074 8.223 8.150 -0.001 0.000 0.606 3 K N 2.104 122.502 120.400 -0.003 0.000 2.535 3 K HA 0.153 4.471 4.320 -0.003 0.000 0.250 3 K C -0.824 175.773 176.600 -0.005 0.000 0.948 3 K CA -0.061 56.223 56.287 -0.004 0.000 0.796 3 K CB 2.610 35.107 32.500 -0.004 0.000 1.216 3 K HN -0.450 7.754 8.250 -0.004 0.044 0.432 4 A N 6.116 128.933 122.820 -0.006 0.000 2.797 4 A HA 0.103 4.418 4.320 -0.009 0.000 0.296 4 A C -0.419 177.163 177.584 -0.003 0.000 1.580 4 A CA 0.145 52.178 52.037 -0.007 0.000 1.277 4 A CB -0.787 18.207 19.000 -0.010 0.000 1.101 4 A HN 0.367 8.514 8.150 -0.005 0.000 0.562 5 Q N 2.948 122.747 119.800 -0.002 0.000 2.256 5 Q HA 0.334 4.675 4.340 0.001 0.000 0.232 5 Q C -1.609 174.398 176.000 0.012 0.000 0.965 5 Q CA -2.300 53.504 55.803 0.002 0.000 0.908 5 Q CB -0.070 28.667 28.738 -0.002 0.000 1.209 5 Q HN -0.079 8.189 8.270 -0.004 0.000 0.489 6 P HA -0.026 4.424 4.420 0.050 0.000 0.270 6 P C -0.955 176.381 177.300 0.060 0.000 1.223 6 P CA -0.667 62.457 63.100 0.041 0.000 0.785 6 P CB 0.738 32.456 31.700 0.030 0.000 0.923 7 I N 1.564 122.202 120.570 0.113 0.000 2.471 7 I HA -0.120 4.097 4.170 0.077 0.000 0.294 7 I C -0.878 175.354 176.117 0.191 0.000 1.123 7 I CA -0.356 61.027 61.300 0.137 0.000 1.336 7 I CB -1.111 36.984 38.000 0.159 0.000 1.430 7 I HN 0.337 8.630 8.210 0.137 0.000 0.533 8 E N 9.368 129.626 120.200 0.098 0.000 2.167 8 E HA 0.527 5.173 4.350 0.100 -0.237 0.284 8 E C -1.236 175.403 176.600 0.065 0.000 1.016 8 E CA -0.962 55.484 56.400 0.078 0.000 0.817 8 E CB 1.285 30.995 29.700 0.015 0.000 1.080 8 E HN 0.109 8.503 8.360 0.056 0.000 0.397 9 I N 5.050 125.686 120.570 0.110 0.000 2.468 9 I HA 0.266 4.362 4.170 -0.123 0.000 0.284 9 I C -1.073 175.036 176.117 -0.015 0.000 1.038 9 I CA -0.767 60.487 61.300 -0.078 0.000 1.083 9 I CB 2.011 39.794 38.000 -0.362 0.000 1.223 9 I HN 0.653 8.890 8.210 0.221 0.105 0.443 10 A N 5.886 128.681 122.820 -0.040 0.000 2.860 10 A HA -0.297 4.027 4.320 0.008 0.000 0.267 10 A C -0.221 177.412 177.584 0.082 0.000 1.421 10 A CA 0.827 52.900 52.037 0.061 0.000 0.831 10 A CB -1.341 17.748 19.000 0.149 0.000 1.041 10 A HN 0.892 8.992 8.150 -0.084 0.000 0.623 11 G N -6.800 102.002 108.800 0.004 0.000 2.258 11 G HA2 -0.271 3.641 3.960 -0.080 0.000 0.233 11 G HA3 -0.271 3.594 3.960 -0.157 0.000 0.233 11 G C -0.454 174.344 174.900 -0.169 0.000 1.006 11 G CA -0.217 44.822 45.100 -0.101 0.000 0.620 11 G HN 0.056 8.327 8.290 0.007 0.023 0.511 12 H N 4.234 123.263 119.070 -0.068 0.000 2.878 12 H HA -0.064 4.317 4.556 -0.291 0.000 0.290 12 H C -0.902 174.237 175.328 -0.315 0.000 1.065 12 H CA 0.435 56.339 56.048 -0.241 0.000 1.477 12 H CB -0.103 29.529 29.762 -0.217 0.000 1.484 12 H HN -0.197 8.031 8.280 0.217 0.182 0.504 13 E N 4.212 124.237 120.200 -0.292 0.000 2.014 13 E HA 0.272 4.733 4.350 -0.050 -0.141 0.275 13 E C -1.561 174.866 176.600 -0.289 0.000 0.997 13 E CA -1.764 54.523 56.400 -0.187 0.000 0.804 13 E CB -0.356 29.276 29.700 -0.113 0.000 1.090 13 E HN 0.298 8.469 8.360 -0.314 0.000 0.401 14 F N 4.547 124.520 119.950 0.039 0.000 2.394 14 F HA 0.095 4.700 4.527 0.032 -0.059 0.340 14 F C 0.153 175.969 175.800 0.027 0.000 1.105 14 F CA -0.388 57.635 58.000 0.038 0.000 1.124 14 F CB 1.664 40.699 39.000 0.059 0.000 1.145 14 F HN 0.529 8.869 8.300 0.241 0.104 0.505 15 A N 3.993 126.922 122.820 0.181 0.000 2.259 15 A HA -0.081 4.285 4.320 0.077 0.000 0.208 15 A C -0.825 176.819 177.584 0.100 0.000 1.201 15 A CA 1.177 53.276 52.037 0.103 0.000 0.824 15 A CB 0.087 19.128 19.000 0.068 0.000 0.838 15 A HN 0.402 8.859 8.150 0.193 -0.191 0.485 16 R N -3.858 116.723 120.500 0.135 0.000 2.664 16 R HA 0.048 4.421 4.340 0.055 0.000 0.266 16 R C -0.655 175.688 176.300 0.073 0.000 1.046 16 R CA -1.184 54.965 56.100 0.082 0.000 0.885 16 R CB 1.773 32.111 30.300 0.063 0.000 1.254 16 R HN -0.903 7.400 8.270 0.212 0.094 0.465 17 K N 4.329 124.749 120.400 0.033 0.000 2.032 17 K HA -0.275 4.058 4.320 0.022 0.000 0.209 17 K C 1.178 177.782 176.600 0.007 0.000 1.048 17 K CA 3.743 60.040 56.287 0.017 0.000 0.927 17 K CB -0.145 32.358 32.500 0.004 0.000 0.712 17 K HN 0.440 8.701 8.250 0.020 0.000 0.441 18 A N -1.786 121.039 122.820 0.008 0.000 2.067 18 A HA -0.230 4.102 4.320 0.020 0.000 0.219 18 A C 1.534 179.130 177.584 0.020 0.000 1.158 18 A CA 2.631 54.676 52.037 0.014 0.000 0.661 18 A CB -1.067 17.938 19.000 0.007 0.000 0.801 18 A HN 0.264 8.416 8.150 0.003 0.000 0.452 19 D N -1.000 119.420 120.400 0.033 0.000 2.117 19 D HA -0.198 4.496 4.640 0.091 0.000 0.198 19 D C 1.668 177.893 176.300 -0.126 0.000 0.982 19 D CA 2.654 56.698 54.000 0.072 0.000 0.828 19 D CB -0.323 40.594 40.800 0.195 0.000 0.967 19 D HN -0.010 8.234 8.370 0.044 0.152 0.464 20 A N -0.554 122.056 122.820 -0.351 0.000 1.902 20 A HA -0.329 2.635 4.320 -2.261 0.000 0.217 20 A C 1.984 179.381 177.584 -0.313 0.000 1.181 20 A CA 3.191 54.715 52.037 -0.856 0.000 0.623 20 A CB -0.316 18.409 19.000 -0.457 0.000 0.818 20 A HN -0.529 7.537 8.150 -0.140 0.000 0.443 21 L N -2.560 118.626 121.223 -0.062 0.000 2.046 21 L HA -0.410 4.058 4.340 0.214 0.000 0.208 21 L C 1.981 178.904 176.870 0.088 0.000 1.077 21 L CA 2.760 57.667 54.840 0.111 0.000 0.747 21 L CB -0.575 41.569 42.059 0.142 0.000 0.896 21 L HN -0.628 7.567 8.230 -0.058 0.000 0.432 22 A N -0.128 122.718 122.820 0.043 0.000 1.873 22 A HA -0.383 3.969 4.320 0.053 0.000 0.218 22 A C 1.705 179.313 177.584 0.039 0.000 1.193 22 A CA 3.087 55.155 52.037 0.052 0.000 0.629 22 A CB -1.108 17.934 19.000 0.071 0.000 0.826 22 A HN -0.241 7.920 8.150 0.017 0.000 0.447 23 F N -0.923 118.956 119.950 -0.117 0.000 2.091 23 F HA -0.477 4.006 4.527 -0.074 0.000 0.299 23 F C 1.507 177.198 175.800 -0.183 0.000 1.103 23 F CA 3.902 61.813 58.000 -0.148 0.000 1.228 23 F CB 0.160 39.028 39.000 -0.220 0.000 0.984 23 F HN -0.786 7.571 8.300 0.096 0.000 0.477 24 M N -2.283 117.281 119.600 -0.060 0.000 2.117 24 M HA -0.527 3.833 4.480 -0.199 0.000 0.262 24 M C 1.966 178.180 176.300 -0.143 0.000 1.065 24 M CA 3.851 59.087 55.300 -0.107 0.000 1.114 24 M CB -0.122 32.483 32.600 0.008 0.000 1.361 24 M HN -0.730 7.601 8.290 0.068 0.000 0.408 25 K N 0.565 120.887 120.400 -0.131 0.000 2.097 25 K HA -0.301 3.898 4.320 -0.201 0.000 0.206 25 K C 2.379 178.915 176.600 -0.108 0.000 1.049 25 K CA 3.404 59.621 56.287 -0.115 0.000 0.933 25 K CB -0.023 32.477 32.500 -0.000 0.000 0.717 25 K HN -0.118 8.024 8.250 -0.057 0.074 0.442 26 V N -0.597 119.235 119.914 -0.137 0.000 2.233 26 V HA -0.515 3.542 4.120 -0.104 0.000 0.247 26 V C 2.264 178.261 176.094 -0.162 0.000 1.050 26 V CA 4.189 66.397 62.300 -0.153 0.000 1.010 26 V CB -0.468 31.237 31.823 -0.197 0.000 0.637 26 V HN 0.059 8.162 8.190 -0.144 0.000 0.444 27 M N -2.724 116.745 119.600 -0.218 0.000 2.117 27 M HA -0.434 3.964 4.480 -0.138 0.000 0.262 27 M C 2.078 178.468 176.300 0.151 0.000 1.065 27 M CA 3.295 58.550 55.300 -0.075 0.000 1.114 27 M CB -0.321 32.228 32.600 -0.085 0.000 1.361 27 M HN -0.944 7.130 8.290 -0.361 0.000 0.408 28 L N -0.133 121.157 121.223 0.112 0.000 1.990 28 L HA -0.410 3.927 4.340 -0.006 0.000 0.213 28 L C 2.287 179.137 176.870 -0.032 0.000 1.072 28 L CA 3.366 58.185 54.840 -0.034 0.000 0.755 28 L CB -0.383 41.477 42.059 -0.332 0.000 0.889 28 L HN 0.008 8.269 8.230 0.051 0.000 0.432 29 N N -4.105 114.559 118.700 -0.061 0.000 2.453 29 N HA -0.234 4.711 4.740 -0.052 -0.237 0.183 29 N C 0.828 176.297 175.510 -0.067 0.000 1.041 29 N CA 1.699 54.715 53.050 -0.057 0.000 0.900 29 N CB 0.213 38.666 38.487 -0.057 0.000 0.961 29 N HN -0.087 8.248 8.380 -0.075 0.000 0.443 30 R N -3.407 117.031 120.500 -0.104 0.000 2.297 30 R HA 0.008 4.243 4.340 -0.175 0.000 0.197 30 R C -0.446 175.649 176.300 -0.342 0.000 0.943 30 R CA -0.057 55.906 56.100 -0.229 0.000 1.038 30 R CB 0.286 30.394 30.300 -0.320 0.000 0.957 30 R HN -0.533 7.511 8.270 -0.073 0.182 0.484 31 Y N -1.808 118.463 120.300 -0.049 0.000 2.534 31 Y HA 0.043 4.582 4.550 -0.018 0.000 0.329 31 Y C -1.257 174.616 175.900 -0.045 0.000 1.154 31 Y CA -0.614 57.466 58.100 -0.032 0.000 1.192 31 Y CB 3.323 41.777 38.460 -0.010 0.000 1.275 31 Y HN -0.594 7.566 8.280 0.082 0.169 0.491 32 R N -1.146 119.442 120.500 0.147 0.000 2.758 32 R HA 0.326 4.686 4.340 0.033 0.000 0.265 32 R C -1.226 175.098 176.300 0.040 0.000 1.016 32 R CA -2.881 53.255 56.100 0.059 0.000 1.040 32 R CB 0.718 31.040 30.300 0.037 0.000 1.152 32 R HN 0.165 8.562 8.270 0.210 0.000 0.503 33 P HA -0.005 4.543 4.420 -0.029 -0.146 0.259 33 P C -1.020 176.252 177.300 -0.047 0.000 1.307 33 P CA 0.486 63.570 63.100 -0.027 0.000 0.768 33 P CB -0.220 31.460 31.700 -0.033 0.000 1.199 34 G N -2.200 106.589 108.800 -0.019 0.000 4.399 34 G HA2 0.065 3.987 3.960 -0.062 0.000 0.268 34 G HA3 0.065 4.008 3.960 -0.029 0.000 0.268 34 G C -1.381 173.523 174.900 0.006 0.000 1.038 34 G CA -0.180 44.903 45.100 -0.028 0.000 0.811 34 G HN -0.826 7.338 8.290 0.010 0.132 0.408 35 D N 1.340 121.766 120.400 0.043 0.000 2.181 35 D HA 0.283 4.965 4.640 0.070 0.000 0.248 35 D C -0.902 175.428 176.300 0.051 0.000 1.020 35 D CA -0.685 53.368 54.000 0.088 0.000 0.891 35 D CB 2.040 42.957 40.800 0.195 0.000 1.187 35 D HN -0.369 8.029 8.370 0.047 0.000 0.443 36 I N 1.402 122.004 120.570 0.054 0.000 2.428 36 I HA 0.103 4.401 4.170 0.021 -0.116 0.289 36 I C 0.371 176.443 176.117 -0.075 0.000 1.019 36 I CA -1.860 59.452 61.300 0.020 0.000 1.351 36 I CB -0.119 37.913 38.000 0.054 0.000 1.412 36 I HN 0.213 8.471 8.210 0.080 0.000 0.513 37 V N 7.460 127.271 119.914 -0.171 0.000 2.740 37 V HA -0.160 3.300 4.120 -1.100 0.000 0.303 37 V C -0.228 175.845 176.094 -0.034 0.000 1.054 37 V CA 0.404 62.477 62.300 -0.378 0.000 1.106 37 V CB 0.061 31.764 31.823 -0.201 0.000 0.957 37 V HN 0.426 8.601 8.190 -0.026 0.000 0.486 38 S N 5.601 121.353 115.700 0.087 0.000 2.566 38 S HA -0.113 4.443 4.470 0.144 0.000 0.280 38 S C 1.326 175.993 174.600 0.111 0.000 1.343 38 S CA -0.143 58.147 58.200 0.150 0.000 1.036 38 S CB 0.819 64.141 63.200 0.203 0.000 0.866 38 S HN -0.060 8.349 8.310 0.166 0.000 0.526 39 T N 5.753 120.373 114.554 0.111 0.000 2.759 39 T HA -0.247 4.178 4.350 0.125 0.000 0.269 39 T C 1.510 176.276 174.700 0.110 0.000 1.042 39 T CA 3.909 66.075 62.100 0.110 0.000 1.140 39 T CB -0.343 68.583 68.868 0.096 0.000 0.864 39 T HN 0.473 8.778 8.240 0.109 0.000 0.455 40 V N 0.364 120.345 119.914 0.112 0.000 2.261 40 V HA -0.414 3.786 4.120 0.133 0.000 0.246 40 V C 1.511 177.689 176.094 0.139 0.000 1.047 40 V CA 4.163 66.541 62.300 0.129 0.000 1.015 40 V CB -0.884 31.015 31.823 0.127 0.000 0.642 40 V HN -0.781 7.461 8.190 0.110 0.014 0.446 41 D N -0.932 119.530 120.400 0.103 0.000 2.117 41 D HA -0.251 4.448 4.640 0.099 0.000 0.198 41 D C 2.498 178.778 176.300 -0.033 0.000 0.982 41 D CA 3.200 57.230 54.000 0.050 0.000 0.828 41 D CB -0.595 40.211 40.800 0.010 0.000 0.967 41 D HN -0.013 8.421 8.370 0.107 0.000 0.464 42 G N -0.531 108.239 108.800 -0.050 0.000 2.440 42 G HA2 -0.332 3.306 3.960 -0.536 0.000 0.218 42 G HA3 -0.332 3.679 3.960 0.086 0.000 0.218 42 G C 0.786 175.654 174.900 -0.054 0.000 1.154 42 G CA 1.982 47.002 45.100 -0.134 0.000 0.767 42 G HN 0.415 8.717 8.290 0.020 0.000 0.552 43 A N 1.934 124.799 122.820 0.075 0.000 1.978 43 A HA -0.313 4.067 4.320 0.100 0.000 0.220 43 A C 1.263 178.902 177.584 0.092 0.000 1.170 43 A CA 2.728 54.826 52.037 0.101 0.000 0.636 43 A CB -0.604 18.472 19.000 0.127 0.000 0.810 43 A HN 0.035 8.243 8.150 0.096 0.000 0.448 44 F N -0.064 119.864 119.950 -0.037 0.000 2.113 44 F HA -0.367 4.166 4.527 0.010 0.000 0.297 44 F C 1.454 177.178 175.800 -0.127 0.000 1.103 44 F CA 3.728 61.699 58.000 -0.047 0.000 1.248 44 F CB 0.460 39.441 39.000 -0.031 0.000 0.999 44 F HN -0.898 7.444 8.300 0.239 0.101 0.475 45 L N -1.273 119.875 121.223 -0.126 0.000 2.042 45 L HA -0.523 3.692 4.340 -0.208 0.000 0.210 45 L C 2.283 178.969 176.870 -0.308 0.000 1.076 45 L CA 3.279 57.884 54.840 -0.392 0.000 0.749 45 L CB -0.445 40.959 42.059 -1.091 0.000 0.893 45 L HN -0.079 8.029 8.230 -0.094 0.066 0.432 46 V N -0.485 119.334 119.914 -0.159 0.000 2.252 46 V HA -0.649 3.564 4.120 0.154 0.000 0.249 46 V C 2.092 178.143 176.094 -0.071 0.000 1.056 46 V CA 4.692 67.007 62.300 0.025 0.000 1.022 46 V CB -0.424 31.458 31.823 0.098 0.000 0.641 46 V HN 0.352 8.439 8.190 -0.171 0.000 0.445 47 E N -1.591 118.536 120.200 -0.123 0.000 2.106 47 E HA -0.321 3.974 4.350 -0.092 0.000 0.192 47 E C 2.325 178.814 176.600 -0.185 0.000 0.984 47 E CA 2.510 58.823 56.400 -0.145 0.000 0.806 47 E CB -0.738 28.864 29.700 -0.163 0.000 0.750 47 E HN -0.779 7.506 8.360 -0.126 0.000 0.458 48 A N -1.004 121.652 122.820 -0.274 0.000 2.019 48 A HA -0.267 3.945 4.320 -0.181 0.000 0.219 48 A C 1.791 179.394 177.584 0.032 0.000 1.164 48 A CA 2.764 54.700 52.037 -0.168 0.000 0.644 48 A CB -0.436 18.460 19.000 -0.173 0.000 0.805 48 A HN 0.124 8.057 8.150 -0.363 0.000 0.449 49 L N -1.169 119.995 121.223 -0.098 0.000 2.049 49 L HA -0.239 4.010 4.340 -0.152 0.000 0.203 49 L C 1.891 178.787 176.870 0.043 0.000 1.074 49 L CA 2.610 57.366 54.840 -0.140 0.000 0.749 49 L CB -0.144 41.693 42.059 -0.371 0.000 0.907 49 L HN 0.001 8.012 8.230 -0.166 0.119 0.439 50 K N -3.355 117.029 120.400 -0.027 0.000 2.218 50 K HA -0.347 3.964 4.320 -0.016 0.000 0.205 50 K C 1.518 178.104 176.600 -0.023 0.000 1.046 50 K CA 2.794 59.068 56.287 -0.021 0.000 0.933 50 K CB -0.180 32.298 32.500 -0.037 0.000 0.728 50 K HN -0.010 8.204 8.250 -0.061 0.000 0.454 51 R N -4.159 116.307 120.500 -0.056 0.000 2.328 51 R HA -0.119 4.154 4.340 -0.112 0.000 0.206 51 R C 0.187 176.315 176.300 -0.287 0.000 0.990 51 R CA 0.323 56.329 56.100 -0.157 0.000 1.085 51 R CB -0.674 29.503 30.300 -0.204 0.000 0.998 51 R HN -0.819 7.390 8.270 -0.041 0.037 0.484 52 H N 0.176 119.222 119.070 -0.041 0.000 2.492 52 H HA 0.288 4.836 4.556 -0.013 0.000 0.345 52 H C -0.309 175.003 175.328 -0.027 0.000 1.136 52 H CA -2.341 53.692 56.048 -0.025 0.000 1.202 52 H CB 1.928 31.677 29.762 -0.021 0.000 1.524 52 H HN -0.402 7.820 8.280 0.091 0.113 0.506 53 P HA -0.215 4.217 4.420 0.021 0.000 0.221 53 P C -0.277 177.045 177.300 0.038 0.000 1.145 53 P CA 1.567 64.692 63.100 0.041 0.000 0.795 53 P CB 0.268 31.986 31.700 0.031 0.000 0.775 54 D N -3.300 117.133 120.400 0.055 0.000 2.349 54 D HA -0.120 4.527 4.640 0.011 0.000 0.224 54 D C 0.770 177.072 176.300 0.003 0.000 1.029 54 D CA 1.088 55.100 54.000 0.020 0.000 0.879 54 D CB -1.058 39.747 40.800 0.008 0.000 0.906 54 D HN -0.120 8.267 8.370 0.098 0.042 0.528 55 A N 0.961 123.789 122.820 0.013 0.000 1.881 55 A HA -0.422 3.880 4.320 -0.030 0.000 0.219 55 A C 1.368 178.938 177.584 -0.023 0.000 1.215 55 A CA 3.818 55.848 52.037 -0.011 0.000 0.648 55 A CB -0.833 18.165 19.000 -0.003 0.000 0.832 55 A HN -0.011 7.970 8.150 0.037 0.191 0.455 56 T N -1.917 112.628 114.554 -0.014 0.000 2.720 56 T HA -0.401 3.939 4.350 -0.018 0.000 0.268 56 T C 2.101 176.791 174.700 -0.017 0.000 1.037 56 T CA 3.684 65.775 62.100 -0.015 0.000 1.144 56 T CB -0.463 68.399 68.868 -0.010 0.000 0.864 56 T HN 0.379 8.614 8.240 -0.008 0.000 0.444 57 S N 0.677 116.368 115.700 -0.015 0.000 2.368 57 S HA -0.290 4.173 4.470 -0.012 0.000 0.224 57 S C 1.208 175.796 174.600 -0.021 0.000 1.029 57 S CA 3.341 61.532 58.200 -0.015 0.000 0.988 57 S CB 0.072 63.265 63.200 -0.011 0.000 0.838 57 S HN -0.432 7.772 8.310 -0.012 0.099 0.462 58 K N -0.382 119.998 120.400 -0.033 0.000 2.031 58 K HA -0.128 4.174 4.320 -0.030 0.000 0.205 58 K C 2.673 179.243 176.600 -0.050 0.000 1.049 58 K CA 1.879 58.139 56.287 -0.045 0.000 0.939 58 K CB -0.188 32.263 32.500 -0.081 0.000 0.717 58 K HN -0.365 7.865 8.250 -0.033 0.000 0.438 59 I N -3.513 117.024 120.570 -0.055 0.000 2.193 59 I HA -0.460 3.663 4.170 -0.079 0.000 0.240 59 I C 1.265 177.357 176.117 -0.042 0.000 1.084 59 I CA 2.884 64.149 61.300 -0.058 0.000 1.365 59 I CB 0.457 38.427 38.000 -0.050 0.000 1.064 59 I HN 0.014 8.193 8.210 -0.051 0.000 0.410 60 G N -0.592 108.191 108.800 -0.029 0.000 2.559 60 G HA2 -0.322 3.629 3.960 -0.016 0.000 0.282 60 G HA3 -0.322 3.627 3.960 -0.020 0.000 0.282 60 G C -2.097 172.792 174.900 -0.020 0.000 1.177 60 G CA 0.871 45.959 45.100 -0.021 0.000 0.960 60 G HN -0.375 7.898 8.290 -0.028 0.000 0.540 61 P HA 0.050 4.462 4.420 -0.013 0.000 0.230 61 P C -0.832 176.456 177.300 -0.020 0.000 1.168 61 P CA 0.109 63.199 63.100 -0.016 0.000 0.793 61 P CB 0.686 32.378 31.700 -0.014 0.000 0.851 62 G N -1.481 107.301 108.800 -0.029 0.000 2.352 62 G HA2 -0.146 3.796 3.960 -0.030 0.000 0.303 62 G HA3 -0.146 3.800 3.960 -0.024 0.000 0.303 62 G C -2.892 171.975 174.900 -0.055 0.000 1.593 62 G CA -0.242 44.838 45.100 -0.033 0.000 0.963 62 G HN -0.892 7.342 8.290 -0.034 0.036 0.685 63 V N 1.358 121.232 119.914 -0.066 0.000 2.455 63 V HA -0.051 3.964 4.120 -0.175 0.000 0.273 63 V C -0.186 175.850 176.094 -0.097 0.000 1.045 63 V CA 0.574 62.797 62.300 -0.129 0.000 0.976 63 V CB 0.714 32.450 31.823 -0.145 0.000 0.993 63 V HN 0.236 8.400 8.190 -0.043 0.000 0.475 64 R N 8.198 128.627 120.500 -0.119 0.000 2.087 64 R HA 0.058 4.377 4.340 -0.035 0.000 0.216 64 R C -0.185 176.080 176.300 -0.058 0.000 1.114 64 R CA 1.733 57.794 56.100 -0.065 0.000 1.002 64 R CB 1.381 31.651 30.300 -0.050 0.000 0.903 64 R HN 0.882 9.060 8.270 -0.155 0.000 0.445 65 N N -6.576 112.046 118.700 -0.131 0.000 3.261 65 N HA 0.158 4.922 4.740 0.041 0.000 0.248 65 N C -2.405 172.980 175.510 -0.210 0.000 1.498 65 N CA -0.219 52.795 53.050 -0.059 0.000 0.884 65 N CB 1.961 40.466 38.487 0.029 0.000 1.428 65 N HN -0.612 7.647 8.380 -0.201 0.000 0.517 66 F N -2.643 117.359 119.950 0.085 0.000 2.520 66 F HA 0.837 5.699 4.527 0.200 -0.214 0.322 66 F C -0.962 174.911 175.800 0.121 0.000 1.103 66 F CA -1.195 56.893 58.000 0.148 0.000 0.926 66 F CB 3.905 42.998 39.000 0.156 0.000 1.154 66 F HN 0.556 9.047 8.300 0.319 0.000 0.453 67 E N 2.497 122.897 120.200 0.334 0.000 2.222 67 E HA 0.548 5.084 4.350 0.114 -0.118 0.267 67 E C -1.452 175.284 176.600 0.226 0.000 0.884 67 E CA -2.312 54.202 56.400 0.189 0.000 0.764 67 E CB 4.380 34.129 29.700 0.082 0.000 1.169 67 E HN 0.510 9.110 8.360 0.401 0.000 0.413 68 V N 6.972 126.931 119.914 0.076 0.000 2.389 68 V HA 0.228 4.524 4.120 0.001 -0.175 0.264 68 V C -1.178 174.917 176.094 0.002 0.000 1.049 68 V CA 0.358 62.657 62.300 -0.000 0.000 0.932 68 V CB 0.005 31.771 31.823 -0.096 0.000 1.011 68 V HN 0.059 8.259 8.190 0.017 0.000 0.475 69 R N 7.417 127.961 120.500 0.073 0.000 2.808 69 R HA 0.431 4.860 4.340 -0.080 -0.137 0.272 69 R C -1.686 174.685 176.300 0.119 0.000 0.995 69 R CA -2.539 53.535 56.100 -0.044 0.000 0.917 69 R CB 4.603 34.611 30.300 -0.487 0.000 1.217 69 R HN 0.521 8.951 8.270 0.267 0.000 0.471 70 S N 2.332 118.054 115.700 0.037 0.000 2.549 70 S HA 0.143 4.855 4.470 0.043 -0.216 0.286 70 S C 0.381 175.071 174.600 0.151 0.000 1.314 70 S CA 0.895 59.129 58.200 0.057 0.000 1.062 70 S CB 0.589 63.784 63.200 -0.009 0.000 0.865 70 S HN 0.496 8.780 8.310 -0.043 0.000 0.498 71 A N 4.413 127.293 122.820 0.099 0.000 1.843 71 A HA -0.054 4.365 4.320 0.165 0.000 0.213 71 A C 0.488 178.067 177.584 -0.009 0.000 1.202 71 A CA 2.414 54.498 52.037 0.079 0.000 0.607 71 A CB 0.865 19.878 19.000 0.021 0.000 0.847 71 A HN 0.759 8.825 8.150 0.059 0.119 0.445 72 D N -4.112 116.235 120.400 -0.088 0.000 3.001 72 D HA 0.082 4.501 4.640 -0.369 0.000 0.183 72 D C 0.067 176.010 176.300 -0.595 0.000 1.502 72 D CA 0.731 54.540 54.000 -0.318 0.000 1.490 72 D CB 2.145 42.856 40.800 -0.148 0.000 1.274 72 D HN -0.275 8.072 8.370 -0.037 0.000 0.269 73 Y N 1.416 121.734 120.300 0.030 0.000 2.333 73 Y HA 0.154 4.716 4.550 0.020 0.000 0.324 73 Y C 0.872 176.781 175.900 0.016 0.000 1.033 73 Y CA -0.218 57.894 58.100 0.020 0.000 1.224 73 Y CB 0.620 39.090 38.460 0.016 0.000 1.120 73 Y HN -0.372 7.953 8.280 0.075 0.000 0.457 74 G N 6.015 114.885 108.800 0.117 0.000 2.507 74 G HA2 -0.415 3.577 3.960 0.054 0.000 0.240 74 G HA3 -0.415 3.593 3.960 0.081 0.000 0.240 74 G C 0.018 174.946 174.900 0.047 0.000 1.119 74 G CA 0.246 45.390 45.100 0.073 0.000 0.664 74 G HN 0.472 8.816 8.290 0.089 0.000 0.516 75 T N 1.758 116.346 114.554 0.056 0.000 2.940 75 T HA -0.128 4.245 4.350 0.039 0.000 0.309 75 T C -0.412 174.301 174.700 0.022 0.000 1.056 75 T CA 0.842 62.967 62.100 0.041 0.000 1.137 75 T CB 0.879 69.777 68.868 0.051 0.000 0.976 75 T HN -0.215 7.946 8.240 0.082 0.129 0.547 76 Q N 4.219 124.018 119.800 -0.002 0.000 2.266 76 Q HA 0.313 4.757 4.340 -0.020 -0.116 0.261 76 Q C -1.210 174.736 176.000 -0.091 0.000 0.985 76 Q CA -0.445 55.324 55.803 -0.057 0.000 0.873 76 Q CB 3.465 32.126 28.738 -0.129 0.000 1.306 76 Q HN 0.309 8.583 8.270 0.006 0.000 0.447 77 C N -0.444 118.784 119.300 -0.119 0.000 3.173 77 C HA 0.257 4.553 4.460 -0.272 0.000 0.310 77 C C -1.812 173.029 174.990 -0.248 0.000 1.306 77 C CA -1.569 57.330 59.018 -0.199 0.000 1.426 77 C CB 4.395 32.067 27.740 -0.112 0.000 1.800 77 C HN 0.753 8.967 8.230 -0.027 0.000 0.470 78 F N 0.172 120.034 119.950 -0.145 0.000 2.420 78 F HA 0.120 4.879 4.527 0.178 -0.125 0.352 78 F C -0.962 174.894 175.800 0.094 0.000 1.108 78 F CA -0.184 57.825 58.000 0.014 0.000 1.162 78 F CB 0.798 39.767 39.000 -0.053 0.000 1.118 78 F HN 0.800 8.953 8.300 -0.246 0.000 0.510 79 W N 3.002 124.498 121.300 0.326 0.000 2.433 79 W HA 0.431 5.376 4.660 0.259 -0.129 0.315 79 W C -0.289 176.375 176.519 0.242 0.000 1.087 79 W CA -1.495 56.001 57.345 0.251 0.000 1.205 79 W CB 1.476 31.001 29.460 0.109 0.000 1.288 79 W HN 0.917 9.432 8.180 0.735 0.105 0.504 80 I N 3.792 124.554 120.570 0.319 0.000 2.308 80 I HA 0.027 3.939 4.170 -0.430 0.000 0.293 80 I C -0.736 175.358 176.117 -0.038 0.000 1.078 80 I CA -0.029 61.239 61.300 -0.054 0.000 1.292 80 I CB -0.229 37.731 38.000 -0.067 0.000 1.423 80 I HN 0.937 9.224 8.210 0.319 0.115 0.493 81 L N 8.551 129.699 121.223 -0.124 0.000 2.283 81 L HA 0.337 4.823 4.340 0.006 -0.143 0.287 81 L C -0.401 176.409 176.870 -0.100 0.000 1.073 81 L CA -1.488 53.316 54.840 -0.059 0.000 0.822 81 L CB -1.640 40.396 42.059 -0.038 0.000 1.186 81 L HN 0.598 8.680 8.230 -0.246 0.000 0.436 82 R N 4.336 124.803 120.500 -0.056 0.000 2.582 82 R HA 0.354 4.795 4.340 -0.083 -0.151 0.271 82 R C 2.465 178.741 176.300 -0.040 0.000 1.078 82 R CA 0.106 56.173 56.100 -0.055 0.000 1.127 82 R CB 1.000 31.282 30.300 -0.031 0.000 1.038 82 R HN 0.689 8.835 8.270 -0.022 0.111 0.500 83 T N 2.166 116.698 114.554 -0.037 0.000 3.007 83 T HA -0.181 4.154 4.350 -0.024 0.000 0.270 83 T C 0.349 175.040 174.700 -0.015 0.000 1.107 83 T CA 3.284 65.369 62.100 -0.024 0.000 1.118 83 T CB -0.484 68.372 68.868 -0.020 0.000 0.889 83 T HN 0.425 8.640 8.240 -0.043 0.000 0.506 84 D N -1.288 119.104 120.400 -0.014 0.000 2.363 84 D HA -0.075 4.560 4.640 -0.007 0.000 0.220 84 D C 0.997 177.294 176.300 -0.006 0.000 0.994 84 D CA -0.321 53.674 54.000 -0.008 0.000 0.890 84 D CB -0.957 39.839 40.800 -0.007 0.000 0.906 84 D HN -0.365 7.954 8.370 -0.018 0.040 0.530 85 G N -2.269 106.526 108.800 -0.007 0.000 2.176 85 G HA2 -0.364 3.592 3.960 -0.007 0.000 0.232 85 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.232 85 G C -0.253 174.648 174.900 0.001 0.000 0.986 85 G CA -0.109 44.988 45.100 -0.005 0.000 0.643 85 G HN -0.223 7.872 8.290 -0.012 0.188 0.522 86 S N 0.835 116.538 115.700 0.005 0.000 2.719 86 S HA 0.309 4.792 4.470 0.022 0.000 0.285 86 S C -1.356 173.265 174.600 0.036 0.000 1.137 86 S CA -0.456 57.756 58.200 0.020 0.000 1.012 86 S CB 1.211 64.423 63.200 0.020 0.000 1.134 86 S HN -0.027 8.534 8.310 -0.001 -0.252 0.544 87 E N -1.072 119.173 120.200 0.076 0.000 2.429 87 E HA 0.815 5.443 4.350 0.103 -0.217 0.276 87 E C -1.361 175.348 176.600 0.182 0.000 0.953 87 E CA -1.828 54.657 56.400 0.142 0.000 0.787 87 E CB 3.560 33.381 29.700 0.202 0.000 1.307 87 E HN -0.015 8.391 8.360 0.078 0.000 0.458 88 E N -1.944 118.385 120.200 0.215 0.000 2.449 88 E HA 0.384 4.795 4.350 0.103 0.000 0.278 88 E C -2.245 174.349 176.600 -0.011 0.000 0.992 88 E CA -1.614 54.851 56.400 0.109 0.000 0.807 88 E CB 4.761 34.488 29.700 0.045 0.000 1.350 88 E HN 0.260 8.671 8.360 0.247 0.097 0.462 89 R N -2.301 118.046 120.500 -0.256 0.000 2.686 89 R HA 0.550 4.602 4.340 -0.479 0.000 0.283 89 R C -1.725 174.498 176.300 -0.129 0.000 0.978 89 R CA -1.357 54.423 56.100 -0.533 0.000 0.897 89 R CB 2.799 32.322 30.300 -1.294 0.000 1.192 89 R HN 0.218 8.382 8.270 -0.176 0.000 0.457 90 F N 0.307 120.122 119.950 -0.226 0.000 2.569 90 F HA 0.523 4.943 4.527 -0.177 0.000 0.312 90 F C -1.112 174.646 175.800 -0.070 0.000 1.109 90 F CA -1.643 56.273 58.000 -0.141 0.000 0.919 90 F CB 1.800 40.736 39.000 -0.106 0.000 1.211 90 F HN -0.257 7.907 8.300 -0.227 0.000 0.446 91 S N 6.075 121.702 115.700 -0.122 0.000 2.494 91 S HA 0.251 4.556 4.470 -0.276 0.000 0.312 91 S C 0.709 175.217 174.600 -0.153 0.000 1.121 91 S CA -0.988 57.086 58.200 -0.209 0.000 1.068 91 S CB -0.258 62.835 63.200 -0.177 0.000 1.141 91 S HN 0.386 8.667 8.310 -0.048 0.000 0.527 92 Y N 4.938 125.166 120.300 -0.119 0.000 2.298 92 Y HA -0.534 4.158 4.550 0.236 0.000 0.287 92 Y C 0.992 176.962 175.900 0.117 0.000 1.164 92 Y CA 2.153 60.301 58.100 0.079 0.000 1.229 92 Y CB -0.787 37.731 38.460 0.097 0.000 0.977 92 Y HN -0.271 7.992 8.280 -0.029 0.000 0.538 93 K N -3.246 116.796 120.400 -0.597 0.000 2.218 93 K HA -0.336 3.845 4.320 -0.232 0.000 0.205 93 K C 0.620 177.197 176.600 -0.039 0.000 1.046 93 K CA 2.119 58.208 56.287 -0.330 0.000 0.933 93 K CB -0.958 31.305 32.500 -0.395 0.000 0.728 93 K HN 0.074 7.631 8.250 -1.087 0.041 0.454 94 K N -0.270 120.147 120.400 0.029 0.000 2.969 94 K HA 0.325 4.704 4.320 0.099 0.000 0.222 94 K C 1.137 177.919 176.600 0.304 0.000 1.172 94 K CA -0.967 55.400 56.287 0.133 0.000 1.192 94 K CB -0.946 31.622 32.500 0.113 0.000 1.111 94 K HN -0.547 7.658 8.250 -0.017 0.035 0.457 95 C N -1.776 117.680 119.300 0.261 0.000 2.440 95 C HA -0.190 4.568 4.460 0.497 0.000 0.278 95 C C -0.353 174.654 174.990 0.028 0.000 1.295 95 C CA 2.299 61.472 59.018 0.258 0.000 1.738 95 C CB 0.257 28.120 27.740 0.206 0.000 1.987 95 C HN 0.014 8.270 8.230 0.186 0.086 0.492 96 V N -1.245 118.692 119.914 0.039 0.000 3.355 96 V HA 0.040 4.129 4.120 -0.052 0.000 0.210 96 V C -0.368 175.731 176.094 0.008 0.000 1.157 96 V CA 0.512 62.808 62.300 -0.006 0.000 1.336 96 V CB 0.813 32.641 31.823 0.009 0.000 1.317 96 V HN -0.120 8.099 8.190 0.075 0.016 0.503 97 L N -2.014 119.234 121.223 0.042 0.000 2.568 97 L HA 0.253 4.632 4.340 0.065 0.000 0.257 97 L C -0.380 176.552 176.870 0.104 0.000 1.024 97 L CA -1.040 53.842 54.840 0.070 0.000 0.854 97 L CB 3.435 45.538 42.059 0.073 0.000 1.460 97 L HN -0.102 8.154 8.230 0.043 0.000 0.409 98 E N 1.166 121.442 120.200 0.127 0.000 2.132 98 E HA -0.146 4.304 4.350 0.167 0.000 0.193 98 E C 0.247 177.004 176.600 0.263 0.000 0.951 98 E CA 1.120 57.617 56.400 0.162 0.000 0.843 98 E CB 0.354 30.112 29.700 0.097 0.000 0.807 98 E HN 0.365 8.790 8.360 0.109 0.000 0.467 99 H N -0.516 118.625 119.070 0.120 0.000 2.692 99 H HA -0.268 4.420 4.556 0.221 0.000 0.316 99 H C -1.263 174.259 175.328 0.322 0.000 1.176 99 H CA 0.592 56.761 56.048 0.202 0.000 1.142 99 H CB -1.659 28.200 29.762 0.162 0.000 1.475 99 H HN 0.005 8.401 8.280 0.194 0.000 0.423 100 H N -8.735 110.351 119.070 0.026 0.000 4.188 100 H HA -0.455 4.117 4.556 0.026 0.000 0.157 100 H C -0.454 174.947 175.328 0.122 0.000 0.845 100 H CA 1.961 58.021 56.048 0.019 0.000 1.246 100 H CB -1.151 28.552 29.762 -0.099 0.000 0.933 100 H HN 0.098 8.366 8.280 -0.019 0.000 0.413 101 H N -0.542 118.666 119.070 0.229 0.000 2.556 101 H HA -0.113 4.559 4.556 0.193 0.000 0.268 101 H C -0.489 174.961 175.328 0.203 0.000 0.996 101 H CA 0.910 57.080 56.048 0.204 0.000 1.157 101 H CB 0.431 30.306 29.762 0.187 0.000 1.355 101 H HN -0.693 7.713 8.280 0.415 0.123 0.597 102 H N 0.968 120.167 119.070 0.215 0.000 3.342 102 H HA -0.279 4.390 4.556 0.189 0.000 0.237 102 H C -0.264 175.158 175.328 0.156 0.000 1.044 102 H CA 0.518 56.663 56.048 0.161 0.000 1.436 102 H CB -1.019 28.788 29.762 0.076 0.000 1.569 102 H HN -0.411 8.013 8.280 0.364 0.074 0.507 103 H N 6.906 125.921 119.070 -0.092 0.000 2.767 103 H HA 0.076 4.627 4.556 -0.008 0.000 0.316 103 H C -0.965 174.333 175.328 -0.049 0.000 1.059 103 H CA 0.261 56.278 56.048 -0.053 0.000 1.461 103 H CB 0.445 30.181 29.762 -0.042 0.000 1.475 103 H HN 0.070 8.392 8.280 0.070 0.000 0.531 104 H N 0.000 118.707 119.070 -0.605 0.000 2.539 104 H HA 0.000 4.349 4.556 -0.345 0.000 0.296 104 H CA 0.000 55.788 56.048 -0.434 0.000 1.023 104 H CB 0.000 29.667 29.762 -0.158 0.000 1.292 104 H HN 0.000 8.030 8.280 -0.417 0.000 0.496