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 1zfi_18_A DATA FIRST_RESID 1 DATA SEQUENCE GSHTPDESFL cYQPDQVccF IcRGAAPLPS EGEcNPHPTA PWcREGAVEW DATA SEQUENCE VPYSTGQcRT TcIPYVE 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 4.009 3.960 0.082 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.172 45.100 0.121 0.000 0.502 2 S N 0.579 116.283 115.700 0.007 0.000 3.766 2 S HA -0.248 4.211 4.470 -0.018 0.000 0.416 2 S C -2.103 172.373 174.600 -0.206 0.000 0.902 2 S CA 0.500 58.656 58.200 -0.073 0.000 1.283 2 S CB -0.184 62.957 63.200 -0.097 0.000 0.891 2 S HN 0.190 8.527 8.310 0.044 0.000 0.556 3 H N 1.010 120.095 119.070 0.026 0.000 2.674 3 H HA 0.283 4.858 4.556 0.032 0.000 0.235 3 H C -0.795 174.542 175.328 0.015 0.000 1.330 3 H CA -0.117 55.946 56.048 0.024 0.000 1.052 3 H CB 0.496 30.271 29.762 0.022 0.000 1.954 3 H HN 0.049 8.398 8.280 0.115 0.000 0.566 4 T N -0.931 113.669 114.554 0.078 0.000 3.870 4 T HA 0.100 4.480 4.350 0.049 0.000 0.278 4 T C -1.770 172.944 174.700 0.022 0.000 0.880 4 T CA 1.228 63.357 62.100 0.049 0.000 1.182 4 T CB -0.230 68.667 68.868 0.047 0.000 1.010 4 T HN -0.209 8.054 8.240 0.038 0.000 0.424 5 P HA 0.099 4.525 4.420 0.011 0.000 0.274 5 P C -1.840 175.470 177.300 0.016 0.000 1.256 5 P CA -0.281 62.829 63.100 0.015 0.000 0.795 5 P CB 0.571 32.283 31.700 0.020 0.000 1.038 6 D N -2.373 118.038 120.400 0.018 0.000 2.342 6 D HA 0.295 5.060 4.640 0.035 -0.105 0.243 6 D C -1.369 174.960 176.300 0.048 0.000 1.019 6 D CA -1.656 52.361 54.000 0.028 0.000 0.864 6 D CB 2.606 43.412 40.800 0.010 0.000 1.315 6 D HN -0.070 8.310 8.370 0.016 0.000 0.468 7 E N -1.666 118.584 120.200 0.082 0.000 2.331 7 E HA 0.335 4.742 4.350 0.095 0.000 0.275 7 E C -1.663 175.039 176.600 0.171 0.000 0.895 7 E CA -1.198 55.277 56.400 0.125 0.000 0.753 7 E CB 3.079 32.864 29.700 0.143 0.000 1.216 7 E HN -0.089 8.326 8.360 0.093 0.000 0.434 8 S N 1.215 116.999 115.700 0.141 0.000 2.536 8 S HA 0.920 5.421 4.470 -0.144 -0.118 0.298 8 S C -1.582 173.146 174.600 0.213 0.000 1.083 8 S CA -1.095 57.119 58.200 0.023 0.000 0.995 8 S CB 3.153 66.291 63.200 -0.103 0.000 1.058 8 S HN 0.078 8.386 8.310 0.129 0.080 0.488 9 F N -1.488 118.547 119.950 0.142 0.000 2.547 9 F HA 0.668 5.434 4.527 0.183 -0.129 0.316 9 F C -1.642 174.322 175.800 0.273 0.000 1.121 9 F CA -2.722 55.381 58.000 0.172 0.000 0.911 9 F CB 2.283 41.337 39.000 0.090 0.000 1.179 9 F HN 0.379 8.143 8.300 -0.893 0.000 0.443 10 L N 2.571 124.026 121.223 0.386 0.000 2.265 10 L HA 0.312 4.883 4.340 0.385 0.000 0.288 10 L C -1.288 175.816 176.870 0.391 0.000 1.058 10 L CA -1.028 54.042 54.840 0.385 0.000 0.809 10 L CB 1.576 43.870 42.059 0.391 0.000 1.179 10 L HN -0.034 8.434 8.230 0.397 0.000 0.429 11 c N 6.465 125.335 118.600 0.451 0.000 2.366 11 c HA 0.411 5.334 4.570 0.340 -0.149 0.345 11 c C -1.242 173.084 174.090 0.394 0.000 1.209 11 c CA -0.808 55.759 56.329 0.397 0.000 2.050 11 c CB 1.152 43.890 42.510 0.379 0.000 2.359 11 c HN 1.020 9.572 8.230 0.536 0.000 0.527 12 Y N 4.597 125.022 120.300 0.209 0.000 2.356 12 Y HA 0.123 4.826 4.550 0.256 0.000 0.334 12 Y C -2.088 173.936 175.900 0.207 0.000 0.958 12 Y CA -0.291 57.935 58.100 0.210 0.000 1.196 12 Y CB 2.073 40.620 38.460 0.144 0.000 1.137 12 Y HN 0.428 8.820 8.280 0.387 0.120 0.485 13 Q N 5.901 125.673 119.800 -0.047 0.000 2.342 13 Q HA 0.666 5.209 4.340 0.073 -0.159 0.267 13 Q C -1.693 174.239 176.000 -0.114 0.000 1.038 13 Q CA -3.837 51.954 55.803 -0.021 0.000 0.832 13 Q CB 0.554 29.295 28.738 0.004 0.000 1.323 13 Q HN 0.134 8.329 8.270 -0.126 0.000 0.448 14 P HA -0.073 4.481 4.420 0.224 0.000 0.240 14 P C -1.415 175.802 177.300 -0.137 0.000 1.186 14 P CA 1.742 64.874 63.100 0.054 0.000 0.755 14 P CB -0.030 31.716 31.700 0.075 0.000 0.870 15 D N -5.300 114.923 120.400 -0.295 0.000 2.531 15 D HA 0.152 4.606 4.640 -0.309 0.000 0.263 15 D C -0.733 175.208 176.300 -0.599 0.000 1.057 15 D CA 0.319 54.108 54.000 -0.351 0.000 0.909 15 D CB 1.680 42.375 40.800 -0.174 0.000 1.236 15 D HN 0.396 8.463 8.370 -0.247 0.155 0.494 16 Q N -4.559 114.875 119.800 -0.609 0.000 2.869 16 Q HA 0.403 4.253 4.340 -0.817 0.000 0.322 16 Q C -2.101 173.753 176.000 -0.243 0.000 0.832 16 Q CA -0.288 55.201 55.803 -0.523 0.000 0.791 16 Q CB 4.804 33.411 28.738 -0.220 0.000 1.412 16 Q HN -0.626 7.382 8.270 -0.438 0.000 0.483 17 V N -1.590 118.310 119.914 -0.022 0.000 2.334 17 V HA 0.419 4.737 4.120 0.137 -0.116 0.281 17 V C -1.035 175.199 176.094 0.233 0.000 1.016 17 V CA -1.378 61.002 62.300 0.133 0.000 0.832 17 V CB 0.116 32.023 31.823 0.139 0.000 0.999 17 V HN 0.662 8.732 8.190 -0.025 0.106 0.439 18 c N 7.007 125.755 118.600 0.246 0.000 2.322 18 c HA 0.503 5.217 4.570 0.069 -0.102 0.324 18 c C -1.184 172.972 174.090 0.111 0.000 1.284 18 c CA -0.765 55.637 56.329 0.120 0.000 1.606 18 c CB 0.261 42.841 42.510 0.117 0.000 2.251 18 c HN 0.339 8.729 8.230 0.266 0.000 0.502 19 c N 4.923 123.405 118.600 -0.196 0.000 2.376 19 c HA 0.580 5.259 4.570 0.182 0.000 0.335 19 c C -2.225 171.469 174.090 -0.660 0.000 1.229 19 c CA -1.688 54.560 56.329 -0.135 0.000 1.867 19 c CB 1.388 43.931 42.510 0.055 0.000 2.319 19 c HN 0.323 8.362 8.230 -0.318 0.000 0.515 20 F N 4.430 124.161 119.950 -0.365 0.000 2.578 20 F HA 0.681 5.124 4.527 -0.344 -0.122 0.311 20 F C -1.314 174.124 175.800 -0.602 0.000 1.094 20 F CA -2.391 55.302 58.000 -0.511 0.000 0.923 20 F CB 3.863 42.478 39.000 -0.642 0.000 1.230 20 F HN -0.059 8.248 8.300 0.012 0.000 0.450 21 I N 0.106 120.559 120.570 -0.194 0.000 2.474 21 I HA 0.398 4.473 4.170 -0.157 0.000 0.294 21 I C -0.740 175.369 176.117 -0.013 0.000 1.005 21 I CA -0.891 60.334 61.300 -0.126 0.000 1.113 21 I CB 2.594 40.543 38.000 -0.084 0.000 1.289 21 I HN -0.245 7.791 8.210 -0.122 0.101 0.436 22 c N 4.703 123.338 118.600 0.059 0.000 3.311 22 c HA 0.737 5.445 4.570 0.170 -0.036 0.366 22 c C -1.473 172.686 174.090 0.115 0.000 1.694 22 c CA -1.559 54.855 56.329 0.142 0.000 1.244 22 c CB 5.046 47.687 42.510 0.218 0.000 2.038 22 c HN 0.528 8.793 8.230 0.058 0.000 0.436 23 R N 1.857 122.427 120.500 0.116 0.000 2.672 23 R HA 0.257 4.744 4.340 0.044 -0.120 0.228 23 R C -0.312 176.011 176.300 0.038 0.000 1.501 23 R CA -0.132 56.004 56.100 0.060 0.000 1.514 23 R CB 0.652 30.970 30.300 0.029 0.000 1.489 23 R HN 0.919 9.203 8.270 0.155 0.080 0.747 24 G N -0.825 107.986 108.800 0.018 0.000 2.234 24 G HA2 -0.169 3.700 3.960 -0.152 0.000 0.153 24 G HA3 -0.169 3.746 3.960 -0.074 0.000 0.153 24 G C -2.190 172.727 174.900 0.029 0.000 1.013 24 G CA -0.148 44.920 45.100 -0.054 0.000 0.712 24 G HN 0.261 8.579 8.290 0.047 0.000 0.491 25 A N -2.435 120.430 122.820 0.074 0.000 2.809 25 A HA 0.343 4.700 4.320 0.062 0.000 0.310 25 A C -2.523 175.040 177.584 -0.035 0.000 1.138 25 A CA -0.731 51.356 52.037 0.083 0.000 0.610 25 A CB 2.006 21.193 19.000 0.311 0.000 1.432 25 A HN -0.690 7.515 8.150 0.091 0.000 0.597 26 A N -2.573 120.098 122.820 -0.248 0.000 2.560 26 A HA 0.491 4.931 4.320 0.201 0.000 0.300 26 A C -3.287 173.935 177.584 -0.603 0.000 1.062 26 A CA -1.576 50.300 52.037 -0.268 0.000 0.767 26 A CB 1.175 19.814 19.000 -0.602 0.000 1.288 26 A HN 0.277 8.284 8.150 -0.238 0.000 0.396 27 P HA 0.030 4.222 4.420 -0.381 0.000 0.266 27 P C -1.229 176.031 177.300 -0.067 0.000 1.186 27 P CA 0.047 62.920 63.100 -0.378 0.000 0.767 27 P CB 0.127 31.604 31.700 -0.371 0.000 0.820 28 L N 0.275 121.589 121.223 0.152 0.000 2.530 28 L HA 0.237 4.628 4.340 0.085 0.000 0.273 28 L C -1.021 175.858 176.870 0.015 0.000 1.141 28 L CA -1.083 53.813 54.840 0.093 0.000 0.905 28 L CB -1.455 40.669 42.059 0.108 0.000 1.202 28 L HN -0.207 8.204 8.230 0.302 0.000 0.473 29 P HA 0.318 4.728 4.420 -0.016 0.000 0.281 29 P C -1.160 176.149 177.300 0.015 0.000 1.249 29 P CA -0.466 62.629 63.100 -0.010 0.000 0.810 29 P CB 1.517 33.205 31.700 -0.020 0.000 1.008 30 S N 1.318 117.035 115.700 0.028 0.000 4.026 30 S HA -0.068 4.419 4.470 0.028 0.000 0.198 30 S C -0.233 174.393 174.600 0.043 0.000 1.069 30 S CA 0.782 59.001 58.200 0.032 0.000 1.200 30 S CB 0.085 63.302 63.200 0.028 0.000 1.385 30 S HN 0.357 8.688 8.310 0.035 0.000 0.449 31 E N 2.410 122.640 120.200 0.049 0.000 2.311 31 E HA 0.195 4.576 4.350 0.052 0.000 0.198 31 E C -1.302 175.345 176.600 0.079 0.000 1.115 31 E CA -0.553 55.879 56.400 0.055 0.000 1.140 31 E CB 0.427 30.152 29.700 0.042 0.000 1.204 31 E HN 0.262 8.650 8.360 0.047 0.000 0.446 32 G N -0.473 108.385 108.800 0.096 0.000 2.325 32 G HA2 -0.015 4.040 3.960 0.174 0.000 0.297 32 G HA3 -0.015 4.238 3.960 0.159 -0.198 0.297 32 G C -2.046 172.940 174.900 0.142 0.000 1.448 32 G CA -0.088 45.100 45.100 0.147 0.000 0.838 32 G HN -0.595 7.644 8.290 0.079 0.098 0.579 33 E N -2.874 117.439 120.200 0.188 0.000 3.029 33 E HA 0.296 4.705 4.350 0.098 0.000 0.249 33 E C -1.946 174.757 176.600 0.173 0.000 1.089 33 E CA -1.705 54.779 56.400 0.141 0.000 1.089 33 E CB 2.451 32.218 29.700 0.112 0.000 1.428 33 E HN -0.211 8.308 8.360 0.265 0.000 0.555 34 c N -2.229 116.456 118.600 0.142 0.000 3.311 34 c HA 0.627 5.556 4.570 0.245 -0.212 0.325 34 c C -1.707 172.469 174.090 0.143 0.000 1.352 34 c CA -0.731 55.711 56.329 0.187 0.000 1.308 34 c CB 3.291 45.924 42.510 0.206 0.000 1.619 34 c HN 0.305 8.594 8.230 0.099 0.000 0.469 35 N N 1.653 120.464 118.700 0.185 0.000 2.284 35 N HA 0.465 5.259 4.740 0.091 0.000 0.289 35 N C -2.989 172.633 175.510 0.187 0.000 1.179 35 N CA -1.421 51.710 53.050 0.135 0.000 0.774 35 N CB 3.470 42.010 38.487 0.088 0.000 1.548 35 N HN 0.406 8.939 8.380 0.254 0.000 0.473 36 P HA -0.015 4.525 4.420 0.200 0.000 0.267 36 P C -1.481 175.951 177.300 0.219 0.000 1.209 36 P CA 0.842 64.041 63.100 0.164 0.000 0.763 36 P CB 0.115 31.872 31.700 0.094 0.000 0.816 37 H N 5.468 124.621 119.070 0.139 0.000 2.888 37 H HA 0.159 4.769 4.556 0.091 0.000 0.280 37 H C -2.084 173.310 175.328 0.109 0.000 1.431 37 H CA -2.460 53.657 56.048 0.115 0.000 1.573 37 H CB 1.743 31.581 29.762 0.127 0.000 1.924 37 H HN -0.291 8.178 8.280 0.316 0.000 0.645 38 P HA -0.361 4.129 4.420 0.115 0.000 0.219 38 P C -0.920 176.392 177.300 0.019 0.000 1.159 38 P CA 1.799 64.970 63.100 0.119 0.000 0.944 38 P CB 0.812 32.582 31.700 0.117 0.000 0.792 39 T N -5.999 108.529 114.554 -0.044 0.000 2.590 39 T HA 0.076 4.328 4.350 -0.162 0.000 0.282 39 T C -1.978 172.514 174.700 -0.346 0.000 0.989 39 T CA -2.066 59.944 62.100 -0.150 0.000 1.091 39 T CB 2.332 71.168 68.868 -0.053 0.000 1.460 39 T HN -0.344 7.928 8.240 0.053 0.000 0.499 40 A N -1.402 121.309 122.820 -0.183 0.000 2.581 40 A HA 0.144 4.477 4.320 0.023 0.000 0.309 40 A C -3.093 174.499 177.584 0.013 0.000 1.022 40 A CA -0.506 51.476 52.037 -0.092 0.000 0.833 40 A CB 0.421 19.294 19.000 -0.211 0.000 1.208 40 A HN -0.212 7.870 8.150 -0.113 0.000 0.388 41 P HA -0.128 4.312 4.420 0.032 0.000 0.223 41 P C 0.051 177.419 177.300 0.113 0.000 1.144 41 P CA 1.997 65.142 63.100 0.075 0.000 0.783 41 P CB 0.292 32.047 31.700 0.091 0.000 0.771 42 W N -1.554 119.727 121.300 -0.031 0.000 2.539 42 W HA 0.020 4.663 4.660 -0.027 0.000 0.299 42 W C 1.208 177.686 176.519 -0.068 0.000 1.165 42 W CA 3.184 60.508 57.345 -0.035 0.000 1.400 42 W CB -0.699 28.754 29.460 -0.011 0.000 1.123 42 W HN -0.172 8.121 8.180 0.287 0.059 0.533 43 c N 0.867 119.342 118.600 -0.208 0.000 2.367 43 c HA -0.555 3.518 4.570 -0.829 0.000 0.276 43 c C 2.115 175.960 174.090 -0.408 0.000 1.195 43 c CA 4.148 60.198 56.329 -0.466 0.000 1.756 43 c CB -1.513 40.839 42.510 -0.264 0.000 2.046 43 c HN 0.073 8.357 8.230 0.090 0.000 0.453 44 R N -1.289 119.073 120.500 -0.231 0.000 2.096 44 R HA -0.305 3.929 4.340 -0.175 0.000 0.235 44 R C 1.504 177.693 176.300 -0.184 0.000 1.127 44 R CA 2.673 58.669 56.100 -0.174 0.000 0.968 44 R CB -0.070 30.170 30.300 -0.101 0.000 0.861 44 R HN -0.403 7.768 8.270 -0.165 0.000 0.440 45 E N -2.444 117.646 120.200 -0.182 0.000 2.187 45 E HA -0.241 4.062 4.350 -0.079 0.000 0.199 45 E C 1.097 177.573 176.600 -0.206 0.000 1.004 45 E CA 1.985 58.299 56.400 -0.142 0.000 0.813 45 E CB 0.006 29.671 29.700 -0.057 0.000 0.736 45 E HN -0.535 7.537 8.360 -0.159 0.193 0.468 46 G N -4.876 103.704 108.800 -0.367 0.000 3.581 46 G HA2 0.111 3.949 3.960 -0.203 0.000 0.248 46 G HA3 0.111 3.863 3.960 -0.346 0.000 0.248 46 G C -1.066 173.643 174.900 -0.319 0.000 1.037 46 G CA 0.044 44.954 45.100 -0.316 0.000 0.902 46 G HN -0.491 7.473 8.290 -0.520 0.014 0.512 47 A N 2.986 125.592 122.820 -0.358 0.000 3.215 47 A HA 0.364 4.761 4.320 -0.283 -0.246 0.269 47 A C -1.472 176.010 177.584 -0.171 0.000 1.517 47 A CA -1.246 50.615 52.037 -0.293 0.000 1.221 47 A CB -1.563 17.223 19.000 -0.358 0.000 1.160 47 A HN 0.571 8.388 8.150 -0.395 0.096 0.620 48 V N -0.538 119.299 119.914 -0.128 0.000 3.272 48 V HA -0.089 3.995 4.120 -0.060 0.000 0.361 48 V C -1.274 174.806 176.094 -0.024 0.000 1.288 48 V CA 0.326 62.585 62.300 -0.068 0.000 1.315 48 V CB -1.093 30.694 31.823 -0.061 0.000 1.235 48 V HN -0.719 7.322 8.190 -0.144 0.063 0.465 49 E N 0.161 120.350 120.200 -0.019 0.000 2.222 49 E HA 0.138 4.520 4.350 0.052 0.000 0.267 49 E C -2.240 174.430 176.600 0.116 0.000 0.884 49 E CA -1.732 54.684 56.400 0.027 0.000 0.764 49 E CB 1.265 30.947 29.700 -0.030 0.000 1.169 49 E HN -0.613 7.615 8.360 -0.055 0.099 0.413 50 W N 4.592 125.874 121.300 -0.030 0.000 2.417 50 W HA 0.121 4.770 4.660 -0.017 0.000 0.317 50 W C -1.988 174.539 176.519 0.012 0.000 1.121 50 W CA -1.234 56.105 57.345 -0.011 0.000 1.208 50 W CB 1.229 30.686 29.460 -0.005 0.000 1.253 50 W HN 0.221 8.544 8.180 0.239 0.000 0.533 51 V N 7.860 127.297 119.914 -0.796 0.000 2.525 51 V HA 0.447 3.971 4.120 -0.992 0.000 0.299 51 V C -2.495 172.675 176.094 -1.541 0.000 1.034 51 V CA -4.255 57.431 62.300 -1.022 0.000 0.863 51 V CB 3.345 34.969 31.823 -0.331 0.000 0.999 51 V HN 0.207 8.344 8.190 -0.090 0.000 0.423 52 P HA 0.179 4.378 4.420 -0.368 0.000 0.280 52 P C -2.021 175.247 177.300 -0.054 0.000 1.300 52 P CA -0.411 62.367 63.100 -0.537 0.000 0.785 52 P CB -0.278 31.300 31.700 -0.203 0.000 0.874 53 Y N 5.272 125.565 120.300 -0.011 0.000 2.328 53 Y HA 0.046 4.586 4.550 -0.017 0.000 0.337 53 Y C 0.855 176.797 175.900 0.071 0.000 1.008 53 Y CA -0.998 57.119 58.100 0.028 0.000 1.129 53 Y CB 2.519 41.020 38.460 0.067 0.000 1.185 53 Y HN -0.449 8.042 8.280 0.352 0.000 0.476 54 S N 5.997 121.618 115.700 -0.133 0.000 2.381 54 S HA -0.419 4.050 4.470 -0.002 0.000 0.230 54 S C 0.410 175.038 174.600 0.048 0.000 1.052 54 S CA 2.838 61.004 58.200 -0.057 0.000 1.068 54 S CB -0.282 62.831 63.200 -0.145 0.000 0.918 54 S HN 0.460 8.547 8.310 -0.372 0.000 0.448 55 T N -1.810 112.792 114.554 0.081 0.000 2.942 55 T HA -0.073 4.343 4.350 0.111 0.000 0.265 55 T C -0.343 174.474 174.700 0.194 0.000 1.062 55 T CA 0.637 62.826 62.100 0.149 0.000 1.139 55 T CB 0.229 69.200 68.868 0.171 0.000 0.883 55 T HN -0.308 7.935 8.240 0.003 -0.001 0.468 56 G N -2.237 106.732 108.800 0.282 0.000 2.495 56 G HA2 0.015 4.102 3.960 0.212 0.000 0.294 56 G HA3 0.015 4.134 3.960 0.174 -0.055 0.294 56 G C -3.210 171.904 174.900 0.356 0.000 1.397 56 G CA -0.224 45.024 45.100 0.245 0.000 0.790 56 G HN -0.935 7.490 8.290 0.391 0.100 0.486 57 Q N 0.682 120.681 119.800 0.331 0.000 2.295 57 Q HA 0.038 4.989 4.340 1.019 0.000 0.259 57 Q C -1.733 174.556 176.000 0.481 0.000 0.976 57 Q CA 0.466 56.605 55.803 0.560 0.000 0.923 57 Q CB 0.428 29.233 28.738 0.112 0.000 1.185 57 Q HN -0.257 8.060 8.270 0.209 0.079 0.410 58 c N 5.593 124.503 118.600 0.517 0.000 2.803 58 c HA 0.441 5.221 4.570 0.195 -0.094 0.389 58 c C -1.762 172.470 174.090 0.237 0.000 1.433 58 c CA -1.114 55.350 56.329 0.226 0.000 1.714 58 c CB 4.089 46.582 42.510 -0.029 0.000 2.106 58 c HN 0.355 8.928 8.230 0.571 0.000 0.480 59 R N -1.757 118.814 120.500 0.119 0.000 2.563 59 R HA 0.232 4.617 4.340 0.074 0.000 0.262 59 R C -2.527 173.787 176.300 0.022 0.000 1.128 59 R CA 0.215 56.358 56.100 0.072 0.000 0.969 59 R CB 3.708 34.037 30.300 0.048 0.000 1.251 59 R HN 0.320 8.643 8.270 0.088 0.000 0.442 60 T N 5.311 119.826 114.554 -0.065 0.000 2.824 60 T HA 0.494 4.403 4.350 -0.735 0.000 0.282 60 T C -1.003 173.421 174.700 -0.460 0.000 0.993 60 T CA -1.263 60.651 62.100 -0.309 0.000 0.967 60 T CB 1.368 70.258 68.868 0.036 0.000 0.960 60 T HN 0.289 8.498 8.240 -0.052 0.000 0.441 61 T N 7.401 121.501 114.554 -0.757 0.000 2.883 61 T HA 0.334 4.439 4.350 -0.407 0.000 0.296 61 T C -2.300 172.091 174.700 -0.516 0.000 1.117 61 T CA -0.957 60.796 62.100 -0.577 0.000 1.006 61 T CB 2.825 71.288 68.868 -0.676 0.000 1.191 61 T HN 0.067 7.552 8.240 -1.259 0.000 0.508 62 c N 0.896 119.332 118.600 -0.273 0.000 3.224 62 c HA 0.535 5.395 4.570 0.186 -0.178 0.348 62 c C -2.253 171.922 174.090 0.142 0.000 1.242 62 c CA -0.978 55.353 56.329 0.003 0.000 1.180 62 c CB 2.198 44.678 42.510 -0.049 0.000 1.458 62 c HN 0.238 8.305 8.230 -0.272 0.000 0.485 63 I N -1.235 119.481 120.570 0.245 0.000 3.066 63 I HA 0.655 4.882 4.170 0.094 0.000 0.307 63 I C -2.675 173.469 176.117 0.046 0.000 1.366 63 I CA -2.497 58.904 61.300 0.169 0.000 0.972 63 I CB 1.302 39.485 38.000 0.305 0.000 1.307 63 I HN 0.805 9.174 8.210 0.264 0.000 0.470 64 P HA -0.009 4.300 4.420 -0.185 0.000 0.272 64 P C -0.003 177.285 177.300 -0.020 0.000 1.239 64 P CA -0.076 62.976 63.100 -0.080 0.000 0.807 64 P CB 0.348 32.026 31.700 -0.038 0.000 0.951 65 Y N -1.181 119.085 120.300 -0.057 0.000 2.944 65 Y HA -0.128 4.377 4.550 -0.076 0.000 0.513 65 Y C 0.306 176.174 175.900 -0.053 0.000 1.465 65 Y CA 0.592 58.656 58.100 -0.059 0.000 2.193 65 Y CB 0.435 38.872 38.460 -0.039 0.000 1.797 65 Y HN 0.241 8.469 8.280 -0.086 0.000 0.671 66 V N -3.814 116.198 119.914 0.164 0.000 2.444 66 V HA 0.264 4.396 4.120 0.019 0.000 0.294 66 V C -1.077 175.043 176.094 0.043 0.000 1.022 66 V CA -0.641 61.687 62.300 0.046 0.000 0.850 66 V CB 0.103 31.924 31.823 -0.003 0.000 0.992 66 V HN 0.044 8.357 8.190 0.206 0.000 0.426 67 E N 0.000 120.215 120.200 0.026 0.000 2.725 67 E HA 0.000 4.367 4.350 0.029 0.000 0.291 67 E CA 0.000 56.413 56.400 0.022 0.000 0.976 67 E CB 0.000 29.714 29.700 0.023 0.000 0.812 67 E HN 0.000 8.369 8.360 0.015 0.000 0.440