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 1n02_1_A DATA FIRST_RESID -1 DATA SEQUENCE GXLGKFIETc RNTQLAGSSE LAAEcKTRAQ QFVSTKINLD DHIANIDGTL DATA SEQUENCE KWQPSNFSQT cYNSAIQGSV LTSTcERTNG GYNTSSIDLN SVIENVDGSL DATA SEQUENCE KYE 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 3.940 3.960 -0.033 0.000 0.244 -1 G C 0.000 174.871 174.900 -0.048 0.000 0.946 -1 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 2 G N -0.625 108.144 108.800 -0.052 0.000 1.701 2 G HA2 -0.141 4.001 3.960 -0.025 0.000 0.057 2 G HA3 -0.141 3.800 3.960 -0.030 0.000 0.057 2 G C -1.118 173.793 174.900 0.018 0.000 1.314 2 G CA -0.142 44.944 45.100 -0.022 0.000 1.162 2 G HN -0.516 7.749 8.290 -0.042 0.000 0.358 3 K N 0.936 121.361 120.400 0.042 0.000 5.422 3 K HA -0.382 4.139 4.320 -0.049 -0.230 0.441 3 K C -0.839 175.781 176.600 0.034 0.000 1.132 3 K CA 0.692 56.977 56.287 -0.003 0.000 1.304 3 K CB -2.084 30.395 32.500 -0.035 0.000 1.710 3 K HN 0.413 8.601 8.250 0.054 0.095 0.405 4 F N -3.422 116.521 119.950 -0.012 0.000 2.374 4 F HA 0.124 4.650 4.527 -0.002 0.000 0.291 4 F C 1.488 177.300 175.800 0.020 0.000 1.084 4 F CA 0.817 58.819 58.000 0.003 0.000 1.413 4 F CB 0.700 39.706 39.000 0.009 0.000 1.099 4 F HN -0.192 8.200 8.300 0.154 0.000 0.534 5 I N -0.550 119.377 120.570 -1.073 0.000 2.700 5 I HA -0.319 3.537 4.170 -0.524 0.000 0.261 5 I C 0.091 176.052 176.117 -0.260 0.000 1.219 5 I CA 1.679 62.562 61.300 -0.695 0.000 1.463 5 I CB -0.226 37.325 38.000 -0.747 0.000 1.092 5 I HN 0.103 7.352 8.210 -1.601 0.000 0.452 6 E N -4.090 115.996 120.200 -0.191 0.000 2.216 6 E HA -0.153 4.149 4.350 -0.081 0.000 0.192 6 E C 0.235 176.822 176.600 -0.022 0.000 0.988 6 E CA 1.770 58.119 56.400 -0.085 0.000 0.834 6 E CB -0.039 29.619 29.700 -0.069 0.000 0.772 6 E HN 0.218 8.396 8.360 -0.228 0.046 0.479 7 T N -6.570 107.984 114.554 -0.000 0.000 3.132 7 T HA 0.239 4.615 4.350 0.044 0.000 0.274 7 T C -1.042 173.723 174.700 0.108 0.000 1.011 7 T CA -0.609 61.514 62.100 0.039 0.000 0.899 7 T CB 1.268 70.140 68.868 0.008 0.000 1.089 7 T HN -0.431 7.658 8.240 -0.017 0.141 0.543 8 c N -0.483 118.189 118.600 0.120 0.000 2.707 8 c HA 0.768 5.611 4.570 0.257 -0.120 0.313 8 c C -1.122 173.059 174.090 0.152 0.000 1.209 8 c CA -1.046 55.399 56.329 0.193 0.000 1.635 8 c CB 3.604 46.271 42.510 0.261 0.000 2.206 8 c HN -0.510 7.571 8.230 0.046 0.177 0.485 9 R N 0.474 121.073 120.500 0.165 0.000 2.905 9 R HA 0.384 4.757 4.340 0.055 0.000 0.260 9 R C -1.398 174.943 176.300 0.068 0.000 1.086 9 R CA -1.662 54.484 56.100 0.076 0.000 0.978 9 R CB 2.396 32.696 30.300 0.001 0.000 1.215 9 R HN 0.585 8.984 8.270 0.215 0.000 0.480 10 N N -2.338 116.381 118.700 0.031 0.000 2.688 10 N HA -0.364 4.388 4.740 0.020 0.000 0.258 10 N C -1.518 174.032 175.510 0.066 0.000 1.016 10 N CA 0.559 53.628 53.050 0.033 0.000 0.747 10 N CB -1.912 36.585 38.487 0.016 0.000 0.895 10 N HN 0.467 8.853 8.380 0.010 0.000 0.543 11 T N -4.258 110.346 114.554 0.082 0.000 2.851 11 T HA 0.129 4.562 4.350 0.138 0.000 0.298 11 T C -0.145 174.607 174.700 0.086 0.000 0.977 11 T CA -0.418 61.754 62.100 0.119 0.000 1.126 11 T CB 1.099 70.067 68.868 0.166 0.000 0.916 11 T HN -0.413 7.867 8.240 0.066 0.000 0.529 12 Q N 1.668 121.519 119.800 0.085 0.000 2.575 12 Q HA 0.438 4.814 4.340 0.059 0.000 0.290 12 Q C -2.531 173.508 176.000 0.065 0.000 0.963 12 Q CA -1.403 54.438 55.803 0.063 0.000 0.783 12 Q CB 3.655 32.421 28.738 0.047 0.000 1.467 12 Q HN -0.053 8.276 8.270 0.098 0.000 0.402 13 L N 1.529 122.785 121.223 0.056 0.000 2.307 13 L HA 0.675 5.207 4.340 0.070 -0.150 0.282 13 L C -1.253 175.649 176.870 0.053 0.000 1.051 13 L CA -0.779 54.098 54.840 0.061 0.000 0.804 13 L CB 2.219 44.316 42.059 0.063 0.000 1.197 13 L HN 0.355 8.614 8.230 0.048 0.000 0.431 14 A N 5.150 128.004 122.820 0.056 0.000 2.374 14 A HA 0.394 4.736 4.320 0.037 0.000 0.317 14 A C -1.387 176.222 177.584 0.041 0.000 1.094 14 A CA -1.607 50.456 52.037 0.043 0.000 0.765 14 A CB 3.125 22.148 19.000 0.039 0.000 1.268 14 A HN 0.971 9.018 8.150 0.066 0.143 0.438 15 G N 0.938 109.755 108.800 0.028 0.000 2.578 15 G HA2 -0.386 3.580 3.960 0.010 0.000 0.275 15 G HA3 -0.386 3.738 3.960 0.010 -0.158 0.275 15 G C 0.651 175.563 174.900 0.021 0.000 1.271 15 G CA 1.187 46.297 45.100 0.016 0.000 0.941 15 G HN 0.186 8.491 8.290 0.025 0.000 0.564 16 S N 1.915 117.611 115.700 -0.006 0.000 2.421 16 S HA -0.040 4.437 4.470 0.012 0.000 0.224 16 S C -0.736 173.860 174.600 -0.007 0.000 1.035 16 S CA 1.477 59.662 58.200 -0.024 0.000 0.953 16 S CB 0.909 64.053 63.200 -0.094 0.000 0.810 16 S HN 0.253 8.550 8.310 -0.023 0.000 0.497 17 S N -0.191 115.501 115.700 -0.013 0.000 2.317 17 S HA 0.239 4.966 4.470 0.428 0.000 0.144 17 S C -2.050 172.630 174.600 0.134 0.000 1.660 17 S CA -0.625 57.654 58.200 0.130 0.000 1.273 17 S CB 1.125 64.195 63.200 -0.217 0.000 1.330 17 S HN -0.407 7.884 8.310 -0.032 0.000 0.395 18 E N 1.266 121.543 120.200 0.128 0.000 2.343 18 E HA 0.416 4.828 4.350 0.103 0.000 0.278 18 E C -2.777 173.876 176.600 0.088 0.000 0.910 18 E CA -0.139 56.317 56.400 0.093 0.000 0.757 18 E CB 5.076 34.808 29.700 0.055 0.000 1.218 18 E HN -0.256 8.191 8.360 0.145 0.000 0.435 19 L N 4.609 125.875 121.223 0.073 0.000 2.349 19 L HA 0.784 5.321 4.340 0.067 -0.157 0.278 19 L C -2.782 174.114 176.870 0.044 0.000 0.996 19 L CA -1.663 53.211 54.840 0.057 0.000 0.825 19 L CB 3.873 45.956 42.059 0.039 0.000 1.243 19 L HN 0.884 9.157 8.230 0.071 0.000 0.412 20 A N 5.936 128.788 122.820 0.054 0.000 2.350 20 A HA 0.839 5.292 4.320 0.046 -0.106 0.324 20 A C -2.551 175.077 177.584 0.073 0.000 1.118 20 A CA -2.001 50.068 52.037 0.054 0.000 0.783 20 A CB 3.446 22.474 19.000 0.047 0.000 1.236 20 A HN 0.530 8.717 8.150 0.060 0.000 0.457 21 A N 0.279 123.148 122.820 0.082 0.000 2.564 21 A HA 0.677 5.207 4.320 0.099 -0.151 0.291 21 A C -2.493 175.160 177.584 0.115 0.000 1.102 21 A CA -0.526 51.577 52.037 0.111 0.000 0.660 21 A CB 3.666 22.765 19.000 0.167 0.000 1.283 21 A HN 1.052 9.245 8.150 0.070 0.000 0.430 22 E N -1.531 118.753 120.200 0.140 0.000 2.171 22 E HA 0.947 5.563 4.350 0.146 -0.179 0.271 22 E C -1.325 175.426 176.600 0.252 0.000 0.916 22 E CA -2.009 54.496 56.400 0.175 0.000 0.774 22 E CB 3.158 32.958 29.700 0.167 0.000 1.128 22 E HN -0.321 8.231 8.360 0.140 -0.107 0.403 23 c N 2.423 121.150 118.600 0.211 0.000 2.547 23 c HA 0.668 5.497 4.570 0.230 -0.120 0.313 23 c C -0.370 173.705 174.090 -0.025 0.000 1.191 23 c CA -1.757 54.663 56.329 0.153 0.000 1.474 23 c CB 2.886 45.462 42.510 0.110 0.000 2.081 23 c HN 0.846 9.174 8.230 0.162 0.000 0.476 24 K N 4.393 124.600 120.400 -0.321 0.000 2.401 24 K HA 0.238 4.231 4.320 -0.768 -0.134 0.278 24 K C 0.183 176.605 176.600 -0.297 0.000 1.018 24 K CA 0.331 56.208 56.287 -0.683 0.000 0.981 24 K CB 0.027 31.852 32.500 -1.125 0.000 0.933 24 K HN 0.041 8.158 8.250 -0.223 0.000 0.477 25 T N 0.054 114.470 114.554 -0.231 0.000 2.814 25 T HA 0.194 4.488 4.350 -0.093 0.000 0.284 25 T C 1.508 176.138 174.700 -0.116 0.000 0.998 25 T CA -1.879 60.147 62.100 -0.122 0.000 0.935 25 T CB 2.142 70.965 68.868 -0.075 0.000 1.167 25 T HN 0.747 8.695 8.240 -0.267 0.132 0.545 26 R N -0.686 119.771 120.500 -0.072 0.000 2.127 26 R HA -0.225 4.079 4.340 -0.061 0.000 0.238 26 R C 1.446 177.711 176.300 -0.059 0.000 1.134 26 R CA 2.617 58.682 56.100 -0.058 0.000 0.975 26 R CB -0.567 29.711 30.300 -0.037 0.000 0.865 26 R HN 0.062 8.516 8.270 -0.055 -0.217 0.447 27 A N -2.199 120.587 122.820 -0.058 0.000 2.276 27 A HA 0.014 4.312 4.320 -0.036 0.000 0.212 27 A C -1.074 176.474 177.584 -0.060 0.000 1.230 27 A CA -0.443 51.566 52.037 -0.046 0.000 0.844 27 A CB -0.052 18.931 19.000 -0.029 0.000 0.860 27 A HN -0.421 7.676 8.150 -0.057 0.019 0.486 28 Q N -5.712 114.024 119.800 -0.108 0.000 2.481 28 Q HA -0.536 3.660 4.340 -0.239 0.000 0.283 28 Q C -1.681 174.227 176.000 -0.152 0.000 1.292 28 Q CA 0.840 56.553 55.803 -0.151 0.000 0.819 28 Q CB -3.193 25.504 28.738 -0.067 0.000 1.202 28 Q HN -0.261 7.740 8.270 -0.122 0.196 0.446 29 Q N -2.443 117.251 119.800 -0.177 0.000 2.333 29 Q HA 0.253 4.605 4.340 0.020 0.000 0.267 29 Q C -1.487 174.416 176.000 -0.162 0.000 1.012 29 Q CA -1.753 54.002 55.803 -0.080 0.000 0.824 29 Q CB 2.925 31.651 28.738 -0.019 0.000 1.290 29 Q HN -0.734 7.423 8.270 -0.188 0.000 0.449 30 F N 3.697 123.656 119.950 0.016 0.000 2.411 30 F HA -0.017 4.669 4.527 0.023 -0.145 0.355 30 F C -0.162 175.651 175.800 0.021 0.000 1.117 30 F CA 0.134 58.145 58.000 0.020 0.000 1.139 30 F CB 0.636 39.647 39.000 0.020 0.000 1.120 30 F HN 0.320 8.829 8.300 0.348 0.000 0.493 31 V N 0.332 120.338 119.914 0.155 0.000 3.046 31 V HA 0.550 4.733 4.120 0.106 0.000 0.316 31 V C -1.145 175.013 176.094 0.107 0.000 1.104 31 V CA -3.079 59.283 62.300 0.105 0.000 1.006 31 V CB 3.640 35.495 31.823 0.054 0.000 1.058 31 V HN 0.523 8.677 8.190 0.116 0.105 0.440 32 S N 2.031 117.779 115.700 0.080 0.000 2.499 32 S HA 0.083 4.603 4.470 0.083 0.000 0.275 32 S C -0.717 173.919 174.600 0.059 0.000 1.257 32 S CA 0.703 58.945 58.200 0.070 0.000 1.050 32 S CB 0.235 63.467 63.200 0.054 0.000 0.937 32 S HN 0.301 8.652 8.310 0.068 0.000 0.490 33 T N 6.319 120.911 114.554 0.063 0.000 2.883 33 T HA 0.317 4.693 4.350 0.042 0.000 0.301 33 T C -2.456 172.271 174.700 0.045 0.000 1.158 33 T CA -1.293 60.837 62.100 0.050 0.000 1.007 33 T CB 2.103 71.003 68.868 0.052 0.000 1.186 33 T HN 0.900 9.185 8.240 0.074 0.000 0.499 34 K N 5.246 125.666 120.400 0.033 0.000 2.523 34 K HA 0.518 4.976 4.320 0.028 -0.122 0.257 34 K C -2.043 174.571 176.600 0.025 0.000 0.932 34 K CA -1.052 55.252 56.287 0.029 0.000 0.812 34 K CB 3.456 35.976 32.500 0.034 0.000 1.326 34 K HN 0.057 8.326 8.250 0.032 0.000 0.433 35 I N 3.664 124.244 120.570 0.017 0.000 2.406 35 I HA 0.214 4.424 4.170 0.068 0.000 0.290 35 I C -2.472 173.700 176.117 0.091 0.000 0.999 35 I CA -1.927 59.398 61.300 0.042 0.000 1.124 35 I CB 3.971 41.948 38.000 -0.038 0.000 1.289 35 I HN 1.089 9.196 8.210 0.009 0.109 0.441 36 N N 8.451 127.230 118.700 0.132 0.000 2.408 36 N HA 0.073 4.867 4.740 0.090 0.000 0.257 36 N C -0.226 175.397 175.510 0.188 0.000 1.064 36 N CA -0.416 52.700 53.050 0.110 0.000 0.952 36 N CB 0.104 38.609 38.487 0.031 0.000 1.093 36 N HN 0.420 8.887 8.380 0.144 0.000 0.490 37 L N 4.017 125.359 121.223 0.198 0.000 2.446 37 L HA -0.041 4.496 4.340 0.328 0.000 0.219 37 L C 1.118 178.157 176.870 0.282 0.000 1.116 37 L CA 1.326 56.335 54.840 0.283 0.000 0.844 37 L CB 0.029 42.268 42.059 0.300 0.000 0.970 37 L HN -0.249 8.083 8.230 0.170 0.000 0.457 38 D N 0.658 121.142 120.400 0.140 0.000 2.104 38 D HA -0.350 4.283 4.640 -0.012 0.000 0.194 38 D C 1.207 177.504 176.300 -0.005 0.000 0.994 38 D CA 3.129 57.139 54.000 0.017 0.000 0.830 38 D CB -0.970 39.786 40.800 -0.074 0.000 0.959 38 D HN -0.408 8.202 8.370 0.104 -0.177 0.452 39 D N -5.570 114.777 120.400 -0.089 0.000 2.354 39 D HA -0.076 4.503 4.640 -0.102 0.000 0.209 39 D C 1.240 177.406 176.300 -0.224 0.000 1.015 39 D CA 1.616 55.511 54.000 -0.176 0.000 0.867 39 D CB -0.045 40.593 40.800 -0.269 0.000 0.933 39 D HN 0.157 8.461 8.370 -0.109 0.000 0.520 40 H N -0.264 118.786 119.070 -0.033 0.000 2.334 40 H HA 0.193 4.598 4.556 -0.253 0.000 0.315 40 H C -0.013 175.369 175.328 0.089 0.000 1.056 40 H CA 2.431 58.422 56.048 -0.095 0.000 1.418 40 H CB 1.346 31.033 29.762 -0.125 0.000 1.464 40 H HN -0.230 7.880 8.280 0.007 0.174 0.587 41 I N -2.008 118.723 120.570 0.268 0.000 2.662 41 I HA -0.057 4.110 4.170 -0.005 0.000 0.291 41 I C -0.532 175.718 176.117 0.221 0.000 1.046 41 I CA -1.427 59.936 61.300 0.105 0.000 1.361 41 I CB -0.532 37.401 38.000 -0.112 0.000 1.429 41 I HN -0.088 8.196 8.210 0.310 0.112 0.558 42 A N 4.320 127.204 122.820 0.106 0.000 2.564 42 A HA 0.501 5.261 4.320 0.300 -0.260 0.288 42 A C -2.344 175.316 177.584 0.126 0.000 1.164 42 A CA -1.550 50.593 52.037 0.177 0.000 0.712 42 A CB 3.273 22.337 19.000 0.106 0.000 1.303 42 A HN 0.547 8.661 8.150 -0.060 0.000 0.418 43 N N 0.063 118.857 118.700 0.157 0.000 2.476 43 N HA 0.174 4.954 4.740 0.066 0.000 0.257 43 N C -0.705 174.841 175.510 0.061 0.000 0.970 43 N CA -0.428 52.690 53.050 0.114 0.000 0.938 43 N CB 1.027 39.618 38.487 0.172 0.000 1.144 43 N HN 0.205 8.678 8.380 0.156 0.000 0.500 44 I N 7.670 128.256 120.570 0.027 0.000 2.412 44 I HA 0.088 4.278 4.170 0.033 0.000 0.279 44 I C -0.334 175.794 176.117 0.019 0.000 1.063 44 I CA -2.083 59.231 61.300 0.024 0.000 1.193 44 I CB -1.756 36.254 38.000 0.017 0.000 1.370 44 I HN 0.832 9.044 8.210 0.003 0.000 0.479 45 D N 6.852 127.268 120.400 0.026 0.000 2.800 45 D HA -0.327 4.326 4.640 0.023 0.000 0.232 45 D C -0.064 176.249 176.300 0.022 0.000 1.137 45 D CA 1.143 55.155 54.000 0.021 0.000 0.718 45 D CB -0.666 40.143 40.800 0.014 0.000 1.084 45 D HN 0.801 9.190 8.370 0.032 0.000 0.432 46 G N -6.676 102.145 108.800 0.035 0.000 2.176 46 G HA2 -0.439 3.711 3.960 0.066 0.000 0.253 46 G HA3 -0.439 3.544 3.960 0.038 0.000 0.253 46 G C -1.293 173.613 174.900 0.011 0.000 0.979 46 G CA 0.227 45.350 45.100 0.040 0.000 0.641 46 G HN 0.292 8.676 8.290 0.044 -0.067 0.530 47 T N 3.106 117.656 114.554 -0.008 0.000 2.823 47 T HA 0.245 4.564 4.350 -0.051 0.000 0.279 47 T C -1.371 173.279 174.700 -0.084 0.000 0.998 47 T CA -0.040 62.034 62.100 -0.043 0.000 0.994 47 T CB 1.601 70.449 68.868 -0.034 0.000 0.960 47 T HN -0.582 7.458 8.240 0.002 0.202 0.448 48 L N 6.976 128.106 121.223 -0.155 0.000 2.369 48 L HA 0.129 4.496 4.340 -0.237 -0.169 0.279 48 L C -0.344 176.330 176.870 -0.326 0.000 1.108 48 L CA 0.598 55.276 54.840 -0.270 0.000 0.852 48 L CB -0.281 41.553 42.059 -0.374 0.000 1.169 48 L HN -0.031 8.111 8.230 -0.147 0.000 0.452 49 K N 1.663 121.885 120.400 -0.296 0.000 2.480 49 K HA 0.237 4.326 4.320 -0.385 0.000 0.258 49 K C -1.837 174.618 176.600 -0.242 0.000 0.990 49 K CA -2.373 53.759 56.287 -0.258 0.000 0.857 49 K CB 3.640 36.112 32.500 -0.046 0.000 1.384 49 K HN -0.001 8.113 8.250 -0.226 0.000 0.446 50 W N 1.373 122.714 121.300 0.070 0.000 2.358 50 W HA 0.113 4.841 4.660 0.114 0.000 0.307 50 W C -0.084 176.491 176.519 0.093 0.000 1.203 50 W CA 0.407 57.818 57.345 0.110 0.000 1.279 50 W CB -0.081 29.481 29.460 0.170 0.000 1.264 50 W HN 0.246 8.593 8.180 0.277 0.000 0.474 51 Q N 4.795 124.745 119.800 0.250 0.000 2.574 51 Q HA 0.267 4.708 4.340 0.168 0.000 0.265 51 Q C -2.164 173.899 176.000 0.105 0.000 0.975 51 Q CA -2.037 53.861 55.803 0.159 0.000 0.923 51 Q CB 3.152 31.960 28.738 0.117 0.000 1.518 51 Q HN 0.336 8.745 8.270 0.233 0.000 0.401 52 P HA 0.171 4.858 4.420 -0.014 -0.276 0.244 52 P C -1.504 175.805 177.300 0.014 0.000 1.723 52 P CA -0.035 63.072 63.100 0.011 0.000 1.110 52 P CB -1.739 29.956 31.700 -0.009 0.000 1.972 53 S N 1.275 116.996 115.700 0.035 0.000 2.543 53 S HA 0.122 4.595 4.470 0.004 0.000 0.273 53 S C -1.998 172.631 174.600 0.048 0.000 1.152 53 S CA -1.415 56.803 58.200 0.030 0.000 0.910 53 S CB 2.754 65.977 63.200 0.040 0.000 1.105 53 S HN 0.056 8.350 8.310 0.059 0.052 0.465 54 N N 4.310 123.003 118.700 -0.013 0.000 2.415 54 N HA 0.229 5.061 4.740 -0.064 -0.130 0.250 54 N C 1.440 176.875 175.510 -0.126 0.000 1.127 54 N CA -0.868 52.120 53.050 -0.103 0.000 0.945 54 N CB -1.311 37.068 38.487 -0.181 0.000 1.196 54 N HN 0.394 8.756 8.380 -0.029 0.000 0.499 55 F N 3.475 123.419 119.950 -0.010 0.000 2.154 55 F HA -0.336 4.238 4.527 -0.002 -0.048 0.301 55 F C 1.236 177.043 175.800 0.013 0.000 1.087 55 F CA 3.372 61.369 58.000 -0.006 0.000 1.274 55 F CB -1.277 37.708 39.000 -0.026 0.000 1.009 55 F HN -0.443 8.053 8.300 0.326 0.000 0.485 56 S N -1.466 113.653 115.700 -0.968 0.000 2.423 56 S HA -0.454 3.771 4.470 -0.408 0.000 0.238 56 S C 1.119 175.610 174.600 -0.183 0.000 1.028 56 S CA 2.163 60.020 58.200 -0.572 0.000 1.000 56 S CB -0.835 61.983 63.200 -0.637 0.000 0.797 56 S HN -0.031 7.170 8.310 -1.816 0.019 0.487 57 Q N -1.187 118.532 119.800 -0.135 0.000 2.291 57 Q HA -0.107 4.201 4.340 -0.053 0.000 0.205 57 Q C 1.480 177.492 176.000 0.020 0.000 0.970 57 Q CA 2.042 57.817 55.803 -0.047 0.000 0.876 57 Q CB 0.583 29.299 28.738 -0.038 0.000 0.935 57 Q HN -0.379 7.623 8.270 -0.180 0.159 0.455 58 T N -7.092 107.501 114.554 0.065 0.000 3.111 58 T HA 0.172 4.599 4.350 0.127 0.000 0.284 58 T C -2.111 172.722 174.700 0.223 0.000 0.983 58 T CA -0.540 61.641 62.100 0.134 0.000 0.900 58 T CB 1.235 70.175 68.868 0.121 0.000 1.132 58 T HN 0.447 8.549 8.240 0.051 0.169 0.531 59 c N 0.063 118.790 118.600 0.212 0.000 2.634 59 c HA 0.964 5.851 4.570 0.316 -0.128 0.313 59 c C -1.186 173.068 174.090 0.273 0.000 1.198 59 c CA -1.165 55.325 56.329 0.269 0.000 1.605 59 c CB 3.761 46.470 42.510 0.332 0.000 2.196 59 c HN -1.041 7.126 8.230 0.125 0.139 0.486 60 Y N -0.532 119.788 120.300 0.034 0.000 2.588 60 Y HA 0.217 4.765 4.550 -0.003 0.000 0.343 60 Y C -2.071 173.827 175.900 -0.004 0.000 1.065 60 Y CA -2.291 55.802 58.100 -0.012 0.000 1.038 60 Y CB 1.933 40.346 38.460 -0.078 0.000 1.297 60 Y HN 0.617 8.861 8.280 -0.059 0.000 0.467 61 N N -1.873 116.830 118.700 0.004 0.000 2.756 61 N HA -0.406 4.335 4.740 0.002 0.000 0.248 61 N C -0.895 174.575 175.510 -0.067 0.000 1.062 61 N CA 0.462 53.472 53.050 -0.066 0.000 0.696 61 N CB -1.720 36.662 38.487 -0.174 0.000 0.946 61 N HN 0.424 8.875 8.380 0.119 0.000 0.548 62 S N -0.817 114.892 115.700 0.016 0.000 2.549 62 S HA -0.075 4.410 4.470 0.025 0.000 0.283 62 S C -0.958 173.660 174.600 0.030 0.000 1.320 62 S CA 1.534 59.768 58.200 0.058 0.000 1.058 62 S CB 0.727 64.042 63.200 0.191 0.000 0.882 62 S HN -0.222 8.116 8.310 0.047 0.000 0.498 63 A N 5.476 128.301 122.820 0.007 0.000 2.539 63 A HA 0.442 4.775 4.320 0.021 0.000 0.296 63 A C -2.575 175.013 177.584 0.006 0.000 1.073 63 A CA -1.167 50.874 52.037 0.006 0.000 0.700 63 A CB 3.692 22.686 19.000 -0.010 0.000 1.296 63 A HN 1.099 9.134 8.150 -0.011 0.109 0.405 64 I N 0.361 120.944 120.570 0.022 0.000 2.647 64 I HA 0.324 4.506 4.170 0.020 0.000 0.295 64 I C -1.095 175.043 176.117 0.034 0.000 1.078 64 I CA -0.845 60.474 61.300 0.032 0.000 1.048 64 I CB 3.869 41.904 38.000 0.058 0.000 1.239 64 I HN 0.416 8.642 8.210 0.026 0.000 0.421 65 Q N 4.207 124.028 119.800 0.035 0.000 2.294 65 Q HA 0.411 4.769 4.340 0.031 0.000 0.264 65 Q C -0.254 175.768 176.000 0.035 0.000 0.992 65 Q CA -1.180 54.640 55.803 0.029 0.000 0.747 65 Q CB 2.849 31.594 28.738 0.011 0.000 1.262 65 Q HN 0.206 8.498 8.270 0.037 0.000 0.452 66 G N 7.039 115.863 108.800 0.040 0.000 2.565 66 G HA2 -0.390 3.580 3.960 0.016 0.000 0.295 66 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.295 66 G C -0.725 174.210 174.900 0.058 0.000 1.165 66 G CA 1.250 46.363 45.100 0.022 0.000 0.977 66 G HN 0.143 8.459 8.290 0.043 0.000 0.546 67 S N 3.225 118.926 115.700 0.001 0.000 2.524 67 S HA 0.046 4.671 4.470 0.259 0.000 0.215 67 S C -0.100 174.599 174.600 0.165 0.000 0.986 67 S CA 0.210 58.446 58.200 0.059 0.000 0.911 67 S CB 1.136 64.210 63.200 -0.211 0.000 0.805 67 S HN 0.115 8.405 8.310 -0.034 0.000 0.501 68 V N 2.730 122.697 119.914 0.088 0.000 2.472 68 V HA 0.530 4.874 4.120 0.086 -0.172 0.290 68 V C -1.835 174.283 176.094 0.040 0.000 1.037 68 V CA -0.127 62.211 62.300 0.063 0.000 0.908 68 V CB 2.177 34.014 31.823 0.024 0.000 0.985 68 V HN -0.681 7.495 8.190 0.055 0.048 0.454 69 L N 7.208 128.430 121.223 -0.001 0.000 2.282 69 L HA 0.505 4.838 4.340 -0.013 0.000 0.288 69 L C -1.811 175.005 176.870 -0.090 0.000 1.033 69 L CA -1.023 53.788 54.840 -0.048 0.000 0.807 69 L CB 2.259 44.255 42.059 -0.105 0.000 1.209 69 L HN 0.462 8.687 8.230 -0.009 0.000 0.423 70 T N 9.856 124.369 114.554 -0.069 0.000 2.786 70 T HA 0.517 4.972 4.350 -0.094 -0.161 0.283 70 T C -1.478 173.170 174.700 -0.085 0.000 0.992 70 T CA -0.466 61.588 62.100 -0.078 0.000 0.954 70 T CB 1.010 69.848 68.868 -0.051 0.000 0.934 70 T HN 1.016 9.126 8.240 -0.043 0.104 0.440 71 S N 5.704 121.338 115.700 -0.110 0.000 2.550 71 S HA 0.487 4.901 4.470 -0.094 0.000 0.270 71 S C -2.045 172.481 174.600 -0.123 0.000 1.145 71 S CA -1.594 56.547 58.200 -0.099 0.000 0.852 71 S CB 1.867 65.033 63.200 -0.058 0.000 1.119 71 S HN 0.077 8.315 8.310 -0.121 0.000 0.465 72 T N 5.706 120.135 114.554 -0.207 0.000 2.767 72 T HA 0.149 4.412 4.350 -0.146 0.000 0.288 72 T C -1.654 172.977 174.700 -0.116 0.000 0.963 72 T CA 1.629 63.573 62.100 -0.260 0.000 1.019 72 T CB 0.819 69.317 68.868 -0.616 0.000 0.923 72 T HN -0.320 7.767 8.240 -0.255 0.000 0.468 73 c N 6.123 124.749 118.600 0.044 0.000 2.634 73 c HA 0.574 5.435 4.570 0.222 -0.157 0.313 73 c C -0.761 173.473 174.090 0.240 0.000 1.198 73 c CA -1.310 55.117 56.329 0.163 0.000 1.605 73 c CB 3.579 46.156 42.510 0.112 0.000 2.196 73 c HN 1.244 9.355 8.230 0.026 0.135 0.486 74 E N 2.343 122.721 120.200 0.295 0.000 2.360 74 E HA 0.242 4.927 4.350 0.237 -0.193 0.269 74 E C -0.460 176.192 176.600 0.086 0.000 1.022 74 E CA -0.187 56.343 56.400 0.216 0.000 0.887 74 E CB 1.939 31.758 29.700 0.198 0.000 0.990 74 E HN 0.416 8.847 8.360 0.294 0.106 0.426 75 R N 4.755 125.267 120.500 0.020 0.000 2.457 75 R HA 0.192 4.546 4.340 0.023 0.000 0.284 75 R C 1.894 178.187 176.300 -0.012 0.000 1.024 75 R CA -0.252 55.851 56.100 0.005 0.000 1.025 75 R CB 1.006 31.302 30.300 -0.007 0.000 1.063 75 R HN -0.271 7.987 8.270 -0.020 0.000 0.493 76 T N 5.441 119.994 114.554 -0.001 0.000 2.778 76 T HA -0.270 4.079 4.350 -0.002 0.000 0.269 76 T C 0.975 175.664 174.700 -0.018 0.000 1.050 76 T CA 4.317 66.415 62.100 -0.005 0.000 1.137 76 T CB -0.114 68.755 68.868 0.002 0.000 0.860 76 T HN 0.423 8.919 8.240 0.007 -0.252 0.468 77 N N -1.449 117.237 118.700 -0.023 0.000 2.461 77 N HA 0.049 4.775 4.740 -0.025 0.000 0.188 77 N C -0.545 174.935 175.510 -0.050 0.000 1.134 77 N CA -0.320 52.712 53.050 -0.030 0.000 0.878 77 N CB 0.358 38.831 38.487 -0.023 0.000 0.972 77 N HN -0.101 8.243 8.380 -0.019 0.025 0.456 78 G N -1.276 107.481 108.800 -0.072 0.000 2.895 78 G HA2 -0.214 3.657 3.960 -0.148 0.000 0.686 78 G HA3 -0.214 3.681 3.960 -0.109 0.000 0.686 78 G C -1.278 173.516 174.900 -0.176 0.000 1.108 78 G CA -0.227 44.797 45.100 -0.126 0.000 0.761 78 G HN -0.029 8.011 8.290 -0.060 0.213 0.611 79 G N 1.834 110.428 108.800 -0.344 0.000 2.373 79 G HA2 -0.304 3.336 3.960 -0.533 0.000 0.634 79 G HA3 -0.304 3.529 3.960 -0.212 0.000 0.634 79 G C -3.146 171.428 174.900 -0.543 0.000 1.267 79 G CA -0.545 44.299 45.100 -0.427 0.000 1.008 79 G HN -0.290 7.743 8.290 -0.428 0.000 0.497 80 Y N -1.977 118.374 120.300 0.085 0.000 2.477 80 Y HA 0.185 4.930 4.550 0.136 -0.113 0.347 80 Y C -1.232 174.708 175.900 0.066 0.000 0.981 80 Y CA -1.401 56.774 58.100 0.125 0.000 1.033 80 Y CB 3.048 41.653 38.460 0.241 0.000 1.245 80 Y HN -0.015 8.253 8.280 -0.021 0.000 0.455 81 N N 1.279 120.097 118.700 0.197 0.000 2.406 81 N HA 0.158 4.946 4.740 0.079 0.000 0.283 81 N C -2.095 173.435 175.510 0.033 0.000 1.074 81 N CA 0.040 53.142 53.050 0.086 0.000 0.916 81 N CB 3.838 42.356 38.487 0.052 0.000 1.639 81 N HN 0.660 9.061 8.380 0.233 0.118 0.485 82 T N 6.049 120.597 114.554 -0.010 0.000 2.806 82 T HA 0.583 5.065 4.350 -0.062 -0.169 0.290 82 T C -0.761 173.911 174.700 -0.048 0.000 0.966 82 T CA -0.963 61.106 62.100 -0.051 0.000 1.060 82 T CB 0.739 69.560 68.868 -0.078 0.000 0.927 82 T HN 0.256 8.495 8.240 -0.002 0.000 0.485 83 S N 6.984 122.643 115.700 -0.069 0.000 2.600 83 S HA 0.412 4.848 4.470 -0.058 0.000 0.300 83 S C -1.537 173.002 174.600 -0.102 0.000 1.087 83 S CA -1.295 56.858 58.200 -0.078 0.000 0.965 83 S CB 3.098 66.246 63.200 -0.086 0.000 1.089 83 S HN 0.360 8.620 8.310 -0.083 0.000 0.496 84 S N 1.835 117.480 115.700 -0.091 0.000 2.513 84 S HA 1.010 5.633 4.470 -0.109 -0.218 0.299 84 S C -1.003 173.534 174.600 -0.105 0.000 1.087 84 S CA -1.405 56.740 58.200 -0.091 0.000 1.012 84 S CB 2.617 65.785 63.200 -0.054 0.000 1.044 84 S HN 0.096 8.361 8.310 -0.075 0.000 0.485 85 I N 2.484 122.984 120.570 -0.116 0.000 2.752 85 I HA 0.241 4.365 4.170 -0.077 0.000 0.295 85 I C -2.919 173.196 176.117 -0.003 0.000 1.219 85 I CA -1.057 60.171 61.300 -0.119 0.000 1.030 85 I CB 4.110 41.907 38.000 -0.340 0.000 1.259 85 I HN -0.085 8.060 8.210 -0.108 0.000 0.423 86 D N 7.278 127.744 120.400 0.110 0.000 2.274 86 D HA 0.195 4.921 4.640 0.142 0.000 0.239 86 D C 0.097 176.612 176.300 0.359 0.000 1.104 86 D CA -0.659 53.450 54.000 0.183 0.000 0.840 86 D CB 0.075 40.955 40.800 0.132 0.000 1.100 86 D HN 0.298 8.743 8.370 0.125 0.000 0.477 87 L N 4.070 125.518 121.223 0.375 0.000 2.640 87 L HA 0.148 4.856 4.340 0.613 0.000 0.230 87 L C 1.178 178.299 176.870 0.419 0.000 1.123 87 L CA -0.420 54.702 54.840 0.470 0.000 0.900 87 L CB -0.105 42.206 42.059 0.420 0.000 1.146 87 L HN 0.031 8.449 8.230 0.313 0.000 0.484 88 N N 1.424 120.334 118.700 0.349 0.000 2.242 88 N HA -0.515 4.377 4.740 0.253 0.000 0.191 88 N C 1.132 176.726 175.510 0.139 0.000 1.005 88 N CA 4.306 57.473 53.050 0.194 0.000 0.877 88 N CB 0.306 38.769 38.487 -0.040 0.000 0.983 88 N HN 0.375 9.215 8.380 0.265 -0.302 0.439 89 S N -2.317 113.409 115.700 0.044 0.000 2.406 89 S HA -0.183 4.248 4.470 -0.065 0.000 0.224 89 S C 1.658 176.128 174.600 -0.216 0.000 1.030 89 S CA 2.896 61.042 58.200 -0.089 0.000 0.958 89 S CB 0.302 63.416 63.200 -0.143 0.000 0.811 89 S HN 0.026 8.343 8.310 0.075 0.038 0.489 90 V N 0.572 120.305 119.914 -0.302 0.000 2.323 90 V HA -0.191 3.445 4.120 -0.807 0.000 0.244 90 V C -0.795 175.014 176.094 -0.475 0.000 1.041 90 V CA 1.816 63.742 62.300 -0.624 0.000 1.025 90 V CB 0.022 31.387 31.823 -0.763 0.000 0.656 90 V HN -0.676 7.324 8.190 -0.171 0.087 0.451 91 I N -0.796 119.659 120.570 -0.191 0.000 2.532 91 I HA 0.163 4.415 4.170 -0.220 -0.214 0.292 91 I C -0.756 175.359 176.117 -0.003 0.000 1.014 91 I CA 0.796 61.978 61.300 -0.197 0.000 1.340 91 I CB 0.919 38.578 38.000 -0.569 0.000 1.422 91 I HN -0.333 7.850 8.210 -0.046 0.000 0.528 92 E N 3.907 124.095 120.200 -0.021 0.000 2.416 92 E HA 0.274 4.710 4.350 0.143 0.000 0.273 92 E C -2.332 174.311 176.600 0.072 0.000 0.935 92 E CA -1.949 54.487 56.400 0.060 0.000 0.784 92 E CB 4.780 34.477 29.700 -0.005 0.000 1.301 92 E HN 0.534 8.830 8.360 -0.077 0.018 0.454 93 N N 3.509 122.262 118.700 0.089 0.000 2.546 93 N HA 0.214 5.145 4.740 0.069 -0.149 0.238 93 N C -0.561 174.966 175.510 0.028 0.000 0.984 93 N CA -0.399 52.694 53.050 0.070 0.000 0.935 93 N CB 0.080 38.620 38.487 0.088 0.000 1.122 93 N HN 0.382 8.813 8.380 0.085 0.000 0.510 94 V N 8.092 128.017 119.914 0.019 0.000 2.288 94 V HA 0.055 4.176 4.120 0.002 0.000 0.266 94 V C -0.001 176.094 176.094 0.002 0.000 1.048 94 V CA -1.377 60.927 62.300 0.007 0.000 0.842 94 V CB -0.876 30.951 31.823 0.008 0.000 1.064 94 V HN 0.893 8.989 8.190 0.023 0.108 0.472 95 D N 6.702 127.097 120.400 -0.009 0.000 2.811 95 D HA -0.308 4.315 4.640 -0.028 0.000 0.231 95 D C -0.333 175.959 176.300 -0.014 0.000 1.157 95 D CA 1.149 55.139 54.000 -0.016 0.000 0.716 95 D CB -0.837 39.957 40.800 -0.010 0.000 1.077 95 D HN 0.777 9.140 8.370 -0.012 0.000 0.428 96 G N -5.393 103.401 108.800 -0.010 0.000 2.140 96 G HA2 -0.351 3.801 3.960 0.002 0.000 0.211 96 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.211 96 G C -1.254 173.660 174.900 0.024 0.000 1.013 96 G CA 0.042 45.143 45.100 0.002 0.000 0.705 96 G HN -0.567 7.807 8.290 -0.009 -0.089 0.508 97 S N -0.800 114.914 115.700 0.025 0.000 2.575 97 S HA 0.225 4.713 4.470 0.031 0.000 0.278 97 S C -1.063 173.551 174.600 0.023 0.000 1.139 97 S CA -0.790 57.426 58.200 0.027 0.000 0.954 97 S CB 2.669 65.882 63.200 0.022 0.000 1.054 97 S HN -0.741 7.617 8.310 0.020 -0.036 0.483 98 L N 6.478 127.707 121.223 0.010 0.000 2.418 98 L HA 0.456 5.046 4.340 -0.028 -0.267 0.274 98 L C -0.150 176.712 176.870 -0.013 0.000 1.135 98 L CA -0.022 54.799 54.840 -0.032 0.000 0.870 98 L CB -0.257 41.741 42.059 -0.103 0.000 1.154 98 L HN 0.355 8.594 8.230 0.015 0.000 0.462 99 K N 2.716 123.105 120.400 -0.018 0.000 2.316 99 K HA 0.303 4.654 4.320 0.052 0.000 0.251 99 K C -1.698 174.891 176.600 -0.019 0.000 0.934 99 K CA -1.834 54.461 56.287 0.012 0.000 0.802 99 K CB 4.176 36.685 32.500 0.014 0.000 1.171 99 K HN 0.683 8.853 8.250 -0.030 0.062 0.426 100 Y N 4.829 125.051 120.300 -0.131 0.000 2.636 100 Y HA 0.078 4.635 4.550 -0.283 -0.177 0.334 100 Y C -0.983 174.832 175.900 -0.141 0.000 1.286 100 Y CA 0.170 58.127 58.100 -0.240 0.000 1.688 100 Y CB -0.801 37.378 38.460 -0.468 0.000 1.662 100 Y HN 0.354 8.728 8.280 0.157 0.000 0.465 101 E N 0.000 120.035 120.200 -0.276 0.000 2.725 101 E HA 0.000 4.172 4.350 -0.297 0.000 0.291 101 E CA 0.000 56.272 56.400 -0.213 0.000 0.976 101 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 101 E HN 0.000 8.161 8.360 -0.274 0.034 0.440