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 1x4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCQE CKKTIMPGTR KMEYKGSSWH ETCFICHRCQ QPIGTKSFIP DATA SEQUENCE KDNQNFCVPC YEKQHASGPS SG 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 0.000 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 1 G C 0.000 174.893 174.900 -0.012 0.000 0.000 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.000 2 S N -0.249 115.445 115.700 -0.010 0.000 2.370 2 S HA 0.134 4.597 4.470 -0.012 0.000 0.214 2 S C 1.570 176.164 174.600 -0.011 0.000 1.033 2 S CA 0.986 59.179 58.200 -0.010 0.000 0.941 2 S CB 0.181 63.376 63.200 -0.008 0.000 0.886 2 S HN -0.027 8.278 8.310 -0.008 0.000 0.521 3 S N 1.977 117.671 115.700 -0.010 0.000 2.372 3 S HA -0.175 4.289 4.470 -0.009 0.000 0.227 3 S C -0.321 174.272 174.600 -0.013 0.000 1.044 3 S CA 1.479 59.674 58.200 -0.010 0.000 1.050 3 S CB 0.103 63.299 63.200 -0.008 0.000 0.901 3 S HN -0.081 8.224 8.310 -0.008 0.000 0.447 4 G N -0.533 108.258 108.800 -0.014 0.000 2.457 4 G HA2 0.129 4.077 3.960 -0.020 0.000 0.316 4 G HA3 0.129 4.077 3.960 -0.019 0.000 0.316 4 G C -0.843 174.041 174.900 -0.025 0.000 1.030 4 G CA -0.744 44.344 45.100 -0.020 0.000 1.073 4 G HN -0.293 7.986 8.290 -0.012 0.003 0.430 5 S N 5.382 121.066 115.700 -0.027 0.000 2.871 5 S HA 0.011 4.464 4.470 -0.029 0.000 0.254 5 S C -0.226 174.348 174.600 -0.043 0.000 1.088 5 S CA 0.115 58.297 58.200 -0.031 0.000 1.166 5 S CB -0.795 62.390 63.200 -0.025 0.000 0.826 5 S HN 0.283 8.578 8.310 -0.024 0.000 0.471 6 S N -0.333 115.336 115.700 -0.052 0.000 2.638 6 S HA 0.277 4.700 4.470 -0.078 0.000 0.302 6 S C -1.474 173.069 174.600 -0.095 0.000 1.096 6 S CA -1.434 56.720 58.200 -0.076 0.000 0.953 6 S CB 2.578 65.731 63.200 -0.079 0.000 1.107 6 S HN -0.755 7.401 8.310 -0.045 0.128 0.503 7 G N -1.492 107.225 108.800 -0.140 0.000 2.703 7 G HA2 0.191 4.172 3.960 -0.135 0.000 0.294 7 G HA3 0.191 4.071 3.960 -0.133 0.000 0.294 7 G C -2.642 172.103 174.900 -0.258 0.000 1.451 7 G CA 0.191 45.194 45.100 -0.160 0.000 0.869 7 G HN -0.224 7.973 8.290 -0.154 0.000 0.516 8 C N 0.213 119.357 119.300 -0.260 0.000 2.422 8 C HA 0.575 4.938 4.460 -0.480 -0.191 0.364 8 C C 0.666 175.429 174.990 -0.378 0.000 1.251 8 C CA -1.919 56.887 59.018 -0.352 0.000 2.441 8 C CB 2.653 30.285 27.740 -0.179 0.000 2.393 8 C HN 0.522 8.545 8.230 -0.168 0.106 0.606 9 Q N 1.793 121.213 119.800 -0.632 0.000 2.442 9 Q HA 0.105 4.252 4.340 -0.321 0.000 0.228 9 Q C 1.250 177.193 176.000 -0.096 0.000 0.902 9 Q CA 1.956 57.465 55.803 -0.491 0.000 0.933 9 Q CB 0.588 28.762 28.738 -0.941 0.000 1.071 9 Q HN 0.347 8.090 8.270 -0.878 0.000 0.562 10 E N 0.665 120.886 120.200 0.033 0.000 1.998 10 E HA -0.181 4.313 4.350 0.240 0.000 0.196 10 E C 0.891 177.549 176.600 0.097 0.000 1.003 10 E CA 2.352 58.868 56.400 0.194 0.000 0.829 10 E CB 0.353 30.227 29.700 0.290 0.000 0.777 10 E HN -0.088 8.212 8.360 -0.099 0.000 0.460 11 C N -4.066 115.290 119.300 0.094 0.000 2.625 11 C HA 0.330 4.815 4.460 0.042 0.000 0.285 11 C C -0.633 174.380 174.990 0.039 0.000 1.279 11 C CA -2.107 56.946 59.018 0.057 0.000 1.698 11 C CB -0.005 27.762 27.740 0.045 0.000 1.821 11 C HN -0.417 7.899 8.230 0.142 0.000 0.600 12 K N -1.128 119.279 120.400 0.012 0.000 3.213 12 K HA -0.448 4.027 4.320 -0.067 -0.194 0.266 12 K C -0.662 175.940 176.600 0.003 0.000 0.911 12 K CA 1.141 57.416 56.287 -0.021 0.000 0.684 12 K CB -2.838 29.651 32.500 -0.017 0.000 1.402 12 K HN 0.386 8.428 8.250 0.003 0.210 0.465 13 K N -1.943 118.486 120.400 0.049 0.000 2.238 13 K HA 0.173 4.516 4.320 0.038 0.000 0.239 13 K C -0.465 176.177 176.600 0.070 0.000 0.987 13 K CA -1.321 55.014 56.287 0.080 0.000 0.857 13 K CB 2.542 35.120 32.500 0.130 0.000 1.154 13 K HN -0.586 7.708 8.250 0.078 0.003 0.439 14 T N 3.386 117.972 114.554 0.053 0.000 2.743 14 T HA -0.051 4.285 4.350 -0.022 0.000 0.290 14 T C -0.226 174.504 174.700 0.050 0.000 0.908 14 T CA 1.276 63.387 62.100 0.019 0.000 1.092 14 T CB -0.199 68.676 68.868 0.011 0.000 0.882 14 T HN 0.265 8.535 8.240 0.050 0.000 0.531 15 I N 8.511 129.050 120.570 -0.052 0.000 2.406 15 I HA -0.276 3.954 4.170 0.100 0.000 0.293 15 I C -0.161 175.944 176.117 -0.021 0.000 1.101 15 I CA -0.001 61.244 61.300 -0.092 0.000 1.334 15 I CB -0.261 37.524 38.000 -0.359 0.000 1.421 15 I HN 0.103 8.247 8.210 -0.110 0.000 0.513 16 M N 7.447 127.074 119.600 0.045 0.000 2.252 16 M HA 0.034 4.521 4.480 0.012 0.000 0.321 16 M C -0.995 175.308 176.300 0.006 0.000 1.070 16 M CA -2.464 52.850 55.300 0.024 0.000 1.143 16 M CB -0.958 31.665 32.600 0.038 0.000 1.498 16 M HN -0.076 8.282 8.290 0.113 0.000 0.445 17 P HA 0.021 4.432 4.420 -0.015 0.000 0.234 17 P C -0.130 177.170 177.300 -0.000 0.000 1.167 17 P CA 0.862 63.957 63.100 -0.007 0.000 0.763 17 P CB 0.429 32.125 31.700 -0.008 0.000 0.835 18 G N -1.030 107.775 108.800 0.008 0.000 2.408 18 G HA2 -0.027 3.937 3.960 0.006 0.000 0.213 18 G HA3 -0.027 3.941 3.960 0.013 0.000 0.213 18 G C -0.191 174.719 174.900 0.017 0.000 1.177 18 G CA 0.054 45.161 45.100 0.011 0.000 0.802 18 G HN -0.390 7.837 8.290 0.012 0.070 0.533 19 T N 1.088 115.660 114.554 0.030 0.000 2.828 19 T HA -0.198 4.174 4.350 0.037 0.000 0.290 19 T C -0.132 174.586 174.700 0.030 0.000 1.019 19 T CA -0.100 62.026 62.100 0.044 0.000 1.031 19 T CB 0.948 69.871 68.868 0.092 0.000 1.001 19 T HN -0.745 7.516 8.240 0.035 0.000 0.531 20 R N 2.911 123.430 120.500 0.032 0.000 2.410 20 R HA 0.153 4.492 4.340 -0.003 0.000 0.288 20 R C -0.966 175.338 176.300 0.007 0.000 1.051 20 R CA -1.041 55.065 56.100 0.010 0.000 1.021 20 R CB 1.220 31.523 30.300 0.005 0.000 1.032 20 R HN -0.037 8.420 8.270 0.042 -0.161 0.481 21 K N -0.660 119.724 120.400 -0.027 0.000 2.443 21 K HA 0.479 4.904 4.320 -0.019 -0.116 0.251 21 K C -1.092 175.474 176.600 -0.057 0.000 0.972 21 K CA -1.783 54.478 56.287 -0.044 0.000 0.833 21 K CB 3.328 35.773 32.500 -0.092 0.000 1.317 21 K HN 0.157 8.388 8.250 -0.031 0.000 0.441 22 M N 1.369 120.943 119.600 -0.044 0.000 2.055 22 M HA 0.208 4.592 4.480 -0.160 0.000 0.346 22 M C -0.903 175.463 176.300 0.111 0.000 1.074 22 M CA -2.036 53.188 55.300 -0.127 0.000 1.009 22 M CB 0.139 32.371 32.600 -0.613 0.000 1.423 22 M HN 0.632 8.821 8.290 0.032 0.120 0.410 23 E N 5.488 125.737 120.200 0.081 0.000 2.180 23 E HA 0.179 4.864 4.350 0.195 -0.218 0.283 23 E C -0.914 175.831 176.600 0.241 0.000 1.061 23 E CA -0.331 56.159 56.400 0.151 0.000 0.861 23 E CB 0.557 30.287 29.700 0.049 0.000 1.056 23 E HN 0.411 8.777 8.360 0.010 0.000 0.407 24 Y N 6.759 127.238 120.300 0.298 0.000 2.322 24 Y HA 0.070 4.718 4.550 0.164 0.000 0.324 24 Y C -1.464 174.611 175.900 0.292 0.000 1.027 24 Y CA -0.312 57.955 58.100 0.277 0.000 1.179 24 Y CB 2.210 40.832 38.460 0.270 0.000 1.136 24 Y HN 0.913 9.441 8.280 0.601 0.113 0.449 25 K N 7.468 127.958 120.400 0.149 0.000 3.125 25 K HA -0.444 3.905 4.320 0.049 0.000 0.268 25 K C 0.296 176.994 176.600 0.164 0.000 1.078 25 K CA 0.257 56.646 56.287 0.170 0.000 0.775 25 K CB -1.307 31.390 32.500 0.329 0.000 1.253 25 K HN 1.042 9.224 8.250 -0.113 0.000 0.486 26 G N -4.437 104.426 108.800 0.106 0.000 2.396 26 G HA2 -0.427 3.552 3.960 0.032 0.000 0.242 26 G HA3 -0.427 3.563 3.960 0.050 0.000 0.242 26 G C -0.237 174.689 174.900 0.044 0.000 1.069 26 G CA 0.180 45.316 45.100 0.060 0.000 0.633 26 G HN 0.481 8.820 8.290 0.081 0.000 0.517 27 S N 4.033 119.791 115.700 0.097 0.000 2.614 27 S HA 0.021 4.380 4.470 -0.185 0.000 0.265 27 S C -0.886 173.648 174.600 -0.111 0.000 1.303 27 S CA 0.749 58.883 58.200 -0.110 0.000 1.000 27 S CB 1.106 64.169 63.200 -0.229 0.000 0.935 27 S HN -0.872 7.443 8.310 0.212 0.123 0.551 28 S N -0.193 115.236 115.700 -0.452 0.000 2.570 28 S HA 0.634 5.402 4.470 0.116 -0.229 0.286 28 S C -1.753 172.585 174.600 -0.437 0.000 1.099 28 S CA -0.810 57.260 58.200 -0.217 0.000 0.913 28 S CB 3.383 66.472 63.200 -0.185 0.000 1.085 28 S HN 0.088 8.000 8.310 -0.663 0.000 0.480 29 W N -0.681 120.610 121.300 -0.015 0.000 2.900 29 W HA 0.207 4.887 4.660 0.033 0.000 0.336 29 W C -0.835 175.688 176.519 0.007 0.000 1.064 29 W CA -0.807 56.567 57.345 0.048 0.000 1.237 29 W CB 4.138 33.746 29.460 0.247 0.000 1.391 29 W HN 0.168 8.486 8.180 0.274 0.026 0.468 30 H N 4.242 123.435 119.070 0.205 0.000 3.115 30 H HA -0.313 4.288 4.556 0.074 0.000 0.324 30 H C 1.699 177.112 175.328 0.141 0.000 1.007 30 H CA 3.155 59.276 56.048 0.122 0.000 1.385 30 H CB 0.493 30.305 29.762 0.083 0.000 1.351 30 H HN 0.423 8.817 8.280 0.189 0.000 0.592 31 E N 4.503 124.822 120.200 0.198 0.000 2.279 31 E HA -0.499 3.891 4.350 0.067 0.000 0.205 31 E C 0.298 176.985 176.600 0.144 0.000 1.028 31 E CA 3.359 59.830 56.400 0.119 0.000 0.830 31 E CB -0.311 29.434 29.700 0.074 0.000 0.736 31 E HN -0.122 8.349 8.360 0.184 0.000 0.478 32 T N -4.463 110.190 114.554 0.165 0.000 2.980 32 T HA -0.020 4.379 4.350 0.082 0.000 0.239 32 T C 1.471 176.254 174.700 0.138 0.000 1.011 32 T CA 1.279 63.447 62.100 0.112 0.000 1.171 32 T CB 0.178 69.079 68.868 0.055 0.000 0.873 32 T HN -0.344 7.967 8.240 0.208 0.053 0.431 33 C N 1.116 120.538 119.300 0.203 0.000 2.395 33 C HA -0.247 4.288 4.460 0.126 0.000 0.287 33 C C 0.971 176.095 174.990 0.224 0.000 1.281 33 C CA 2.490 61.643 59.018 0.226 0.000 1.818 33 C CB -1.731 26.223 27.740 0.355 0.000 1.990 33 C HN 0.070 8.442 8.230 0.235 0.000 0.516 34 F N -0.307 119.688 119.950 0.076 0.000 2.695 34 F HA -0.090 4.347 4.527 -0.149 0.000 0.301 34 F C -0.110 175.594 175.800 -0.160 0.000 1.182 34 F CA 0.200 58.156 58.000 -0.073 0.000 1.412 34 F CB 0.171 39.129 39.000 -0.070 0.000 1.056 34 F HN -0.541 7.912 8.300 0.366 0.066 0.522 35 I N -6.122 114.352 120.570 -0.159 0.000 3.584 35 I HA -0.193 3.965 4.170 -0.144 -0.074 0.260 35 I C -0.009 175.880 176.117 -0.379 0.000 1.324 35 I CA -0.383 60.789 61.300 -0.213 0.000 1.251 35 I CB -0.285 37.625 38.000 -0.150 0.000 1.388 35 I HN -0.279 7.767 8.210 -0.054 0.132 0.665 36 C N 0.684 119.812 119.300 -0.287 0.000 2.480 36 C HA 0.066 4.394 4.460 -0.396 -0.106 0.358 36 C C 1.474 176.245 174.990 -0.364 0.000 1.309 36 C CA -1.048 57.784 59.018 -0.309 0.000 2.465 36 C CB 1.367 29.014 27.740 -0.156 0.000 2.379 36 C HN 0.082 8.183 8.230 -0.199 0.011 0.642 37 H N 2.482 121.160 119.070 -0.654 0.000 2.622 37 H HA 0.087 4.421 4.556 -0.369 0.000 0.269 37 H C 0.494 175.722 175.328 -0.166 0.000 0.977 37 H CA 1.805 57.510 56.048 -0.572 0.000 1.179 37 H CB 1.053 30.161 29.762 -1.090 0.000 1.458 37 H HN 0.301 8.192 8.280 -0.647 0.000 0.531 38 R N -1.313 119.219 120.500 0.052 0.000 2.144 38 R HA 0.107 4.581 4.340 0.224 0.000 0.195 38 R C 0.331 176.677 176.300 0.076 0.000 1.077 38 R CA 1.517 57.736 56.100 0.198 0.000 1.120 38 R CB 1.712 32.225 30.300 0.355 0.000 1.060 38 R HN -0.325 7.858 8.270 -0.062 0.051 0.520 39 C N -3.586 115.740 119.300 0.042 0.000 2.673 39 C HA 0.185 4.658 4.460 0.023 0.000 0.264 39 C C -0.690 174.284 174.990 -0.028 0.000 1.304 39 C CA -1.762 57.265 59.018 0.015 0.000 1.727 39 C CB 1.138 28.893 27.740 0.026 0.000 1.932 39 C HN -0.311 7.947 8.230 0.046 0.000 0.563 40 Q N -3.128 116.628 119.800 -0.073 0.000 2.468 40 Q HA -0.401 4.086 4.340 -0.172 -0.250 0.289 40 Q C -1.264 174.686 176.000 -0.084 0.000 1.299 40 Q CA 1.657 57.394 55.803 -0.110 0.000 0.838 40 Q CB -2.414 26.270 28.738 -0.090 0.000 1.195 40 Q HN -0.004 8.167 8.270 -0.083 0.050 0.456 41 Q N -2.878 116.875 119.800 -0.079 0.000 2.345 41 Q HA 0.434 4.748 4.340 -0.044 0.000 0.268 41 Q C -2.199 173.763 176.000 -0.064 0.000 1.054 41 Q CA -3.672 52.100 55.803 -0.052 0.000 0.835 41 Q CB 1.524 30.247 28.738 -0.024 0.000 1.339 41 Q HN -0.579 7.667 8.270 -0.089 -0.029 0.447 42 P HA 0.104 4.515 4.420 -0.015 0.000 0.264 42 P C -0.748 176.547 177.300 -0.009 0.000 1.537 42 P CA 0.155 63.247 63.100 -0.014 0.000 1.189 42 P CB -0.821 30.883 31.700 0.007 0.000 1.687 43 I N 2.004 122.552 120.570 -0.037 0.000 2.091 43 I HA -0.581 3.579 4.170 -0.016 0.000 0.239 43 I C 0.938 177.039 176.117 -0.027 0.000 1.061 43 I CA 2.769 64.043 61.300 -0.044 0.000 1.317 43 I CB 0.172 38.083 38.000 -0.149 0.000 1.031 43 I HN -0.217 7.946 8.210 -0.078 0.000 0.401 44 G N -2.831 105.959 108.800 -0.016 0.000 2.559 44 G HA2 -0.340 3.595 3.960 -0.042 0.000 0.282 44 G HA3 -0.340 3.611 3.960 -0.016 0.000 0.282 44 G C -0.433 174.411 174.900 -0.095 0.000 1.177 44 G CA 0.739 45.814 45.100 -0.043 0.000 0.960 44 G HN 0.150 8.479 8.290 0.064 0.000 0.540 45 T N 3.626 118.165 114.554 -0.025 0.000 3.154 45 T HA 0.188 4.554 4.350 0.027 0.000 0.381 45 T C -0.849 173.894 174.700 0.072 0.000 1.368 45 T CA -0.898 61.215 62.100 0.021 0.000 1.155 45 T CB -1.617 67.261 68.868 0.016 0.000 1.120 45 T HN -0.080 8.156 8.240 -0.007 0.000 0.570 46 K N 3.087 123.572 120.400 0.141 0.000 2.617 46 K HA 0.146 4.540 4.320 0.124 0.000 0.293 46 K C -1.594 175.166 176.600 0.266 0.000 1.034 46 K CA -1.239 55.143 56.287 0.159 0.000 0.884 46 K CB 1.299 33.865 32.500 0.110 0.000 1.541 46 K HN -0.388 7.972 8.250 0.183 0.000 0.409 47 S N 0.881 116.692 115.700 0.185 0.000 2.752 47 S HA -0.125 4.426 4.470 0.134 0.000 0.329 47 S C -1.571 173.179 174.600 0.250 0.000 1.204 47 S CA 0.861 59.161 58.200 0.167 0.000 1.252 47 S CB -0.330 62.932 63.200 0.104 0.000 1.053 47 S HN 0.077 8.468 8.310 0.135 0.000 0.533 48 F N 2.603 122.585 119.950 0.053 0.000 2.591 48 F HA 0.366 4.927 4.527 0.056 0.000 0.309 48 F C -2.359 173.440 175.800 -0.002 0.000 1.098 48 F CA -2.000 56.029 58.000 0.050 0.000 0.937 48 F CB 2.771 41.823 39.000 0.086 0.000 1.250 48 F HN -0.635 7.765 8.300 0.167 0.000 0.447 49 I N 3.360 123.759 120.570 -0.286 0.000 2.287 49 I HA 0.359 4.135 4.170 -0.656 0.000 0.290 49 I C -1.880 173.927 176.117 -0.516 0.000 1.069 49 I CA -3.611 57.335 61.300 -0.590 0.000 1.237 49 I CB 0.620 38.113 38.000 -0.845 0.000 1.418 49 I HN 0.441 8.664 8.210 0.022 0.000 0.481 50 P HA 0.022 4.502 4.420 0.100 0.000 0.270 50 P C -1.272 175.912 177.300 -0.192 0.000 1.242 50 P CA -0.712 62.297 63.100 -0.151 0.000 0.768 50 P CB -0.008 31.729 31.700 0.061 0.000 0.820 51 K N 5.637 125.943 120.400 -0.156 0.000 2.154 51 K HA 0.011 4.300 4.320 -0.052 0.000 0.264 51 K C 1.568 178.084 176.600 -0.140 0.000 1.008 51 K CA -1.507 54.738 56.287 -0.070 0.000 0.937 51 K CB 1.168 33.748 32.500 0.133 0.000 1.002 51 K HN -0.064 8.018 8.250 -0.146 0.081 0.469 52 D N 3.790 124.164 120.400 -0.044 0.000 2.355 52 D HA -0.367 4.291 4.640 0.029 0.000 0.192 52 D C -0.165 176.072 176.300 -0.105 0.000 1.014 52 D CA 3.640 57.625 54.000 -0.024 0.000 0.862 52 D CB 0.048 40.858 40.800 0.016 0.000 0.986 52 D HN 0.493 8.867 8.370 0.007 0.000 0.456 53 N N -3.667 114.964 118.700 -0.115 0.000 2.338 53 N HA 0.039 4.684 4.740 -0.159 0.000 0.251 53 N C -1.655 173.686 175.510 -0.282 0.000 1.199 53 N CA -0.331 52.633 53.050 -0.142 0.000 0.879 53 N CB -0.467 38.003 38.487 -0.027 0.000 1.159 53 N HN 0.063 8.397 8.380 -0.077 0.000 0.514 54 Q N -3.830 115.712 119.800 -0.430 0.000 2.814 54 Q HA 0.166 3.921 4.340 -0.975 0.000 0.322 54 Q C -2.224 173.359 176.000 -0.694 0.000 0.888 54 Q CA -1.299 53.987 55.803 -0.860 0.000 0.768 54 Q CB 4.725 32.849 28.738 -1.024 0.000 1.443 54 Q HN -0.456 7.398 8.270 -0.341 0.211 0.497 55 N N -1.325 116.840 118.700 -0.892 0.000 2.336 55 N HA 0.339 4.931 4.740 -0.247 0.000 0.290 55 N C -2.087 173.029 175.510 -0.657 0.000 1.058 55 N CA -0.035 52.685 53.050 -0.550 0.000 0.865 55 N CB 3.499 41.483 38.487 -0.838 0.000 1.581 55 N HN -0.047 7.496 8.380 -1.395 0.000 0.480 56 F N 0.058 120.017 119.950 0.015 0.000 2.561 56 F HA 0.536 5.118 4.527 0.092 0.000 0.313 56 F C -0.056 175.843 175.800 0.164 0.000 1.126 56 F CA -1.251 56.815 58.000 0.111 0.000 0.918 56 F CB 3.874 43.013 39.000 0.232 0.000 1.199 56 F HN -0.015 8.391 8.300 0.177 0.000 0.444 57 C N 1.814 121.306 119.300 0.319 0.000 2.832 57 C HA -0.052 4.598 4.460 0.316 0.000 0.299 57 C C 1.508 176.662 174.990 0.274 0.000 1.440 57 C CA 1.127 60.308 59.018 0.272 0.000 2.191 57 C CB -0.059 27.793 27.740 0.188 0.000 2.243 57 C HN 0.153 8.546 8.230 0.271 0.000 0.720 58 V N 1.168 121.209 119.914 0.212 0.000 2.270 58 V HA -0.228 4.021 4.120 0.214 0.000 0.245 58 V C 0.016 176.223 176.094 0.189 0.000 1.043 58 V CA 5.961 68.376 62.300 0.192 0.000 1.014 58 V CB -2.677 29.229 31.823 0.137 0.000 0.645 58 V HN 0.549 8.855 8.190 0.193 0.000 0.447 59 P HA -0.035 4.433 4.420 0.081 0.000 0.221 59 P C 1.198 178.566 177.300 0.114 0.000 1.150 59 P CA 2.635 65.798 63.100 0.105 0.000 0.800 59 P CB -0.637 31.113 31.700 0.083 0.000 0.787 60 C N -1.897 117.509 119.300 0.178 0.000 2.544 60 C HA 0.008 4.552 4.460 0.141 0.000 0.280 60 C C 2.023 177.133 174.990 0.200 0.000 1.295 60 C CA 3.144 62.288 59.018 0.209 0.000 1.702 60 C CB -1.014 26.918 27.740 0.319 0.000 2.090 60 C HN -0.470 7.768 8.230 0.202 0.114 0.493 61 Y N 0.914 121.303 120.300 0.148 0.000 2.081 61 Y HA -0.562 3.925 4.550 -0.104 0.000 0.280 61 Y C 1.924 177.896 175.900 0.120 0.000 1.163 61 Y CA 3.333 61.481 58.100 0.081 0.000 1.135 61 Y CB -0.339 38.210 38.460 0.149 0.000 0.970 61 Y HN 0.398 8.828 8.280 0.444 0.117 0.498 62 E N -1.518 118.768 120.200 0.143 0.000 2.114 62 E HA -0.347 3.720 4.350 -0.470 0.000 0.199 62 E C 2.012 178.389 176.600 -0.372 0.000 1.008 62 E CA 2.766 59.052 56.400 -0.189 0.000 0.810 62 E CB -0.636 29.023 29.700 -0.068 0.000 0.739 62 E HN -0.542 7.978 8.360 0.268 0.000 0.456 63 K N -2.615 117.676 120.400 -0.181 0.000 2.103 63 K HA -0.234 3.981 4.320 -0.175 0.000 0.207 63 K C 2.474 178.939 176.600 -0.227 0.000 1.048 63 K CA 2.795 58.979 56.287 -0.171 0.000 0.930 63 K CB -0.234 32.216 32.500 -0.082 0.000 0.716 63 K HN -0.532 7.584 8.250 -0.077 0.088 0.444 64 Q N -2.741 116.888 119.800 -0.285 0.000 2.084 64 Q HA -0.200 3.982 4.340 -0.263 0.000 0.202 64 Q C 0.977 176.803 176.000 -0.289 0.000 0.978 64 Q CA 2.236 57.838 55.803 -0.336 0.000 0.844 64 Q CB 0.628 29.043 28.738 -0.539 0.000 0.898 64 Q HN -0.307 7.684 8.270 -0.274 0.115 0.426 65 H N -6.410 112.403 119.070 -0.429 0.000 2.507 65 H HA 0.247 4.644 4.556 -0.265 0.000 0.281 65 H C -1.674 173.532 175.328 -0.205 0.000 1.160 65 H CA -2.083 53.768 56.048 -0.328 0.000 0.981 65 H CB -0.492 29.018 29.762 -0.420 0.000 1.665 65 H HN -0.613 7.344 8.280 -0.403 0.082 0.554 66 A N 0.237 122.819 122.820 -0.397 0.000 2.423 66 A HA 0.311 4.420 4.320 -0.351 0.000 0.304 66 A C -1.000 176.478 177.584 -0.177 0.000 1.104 66 A CA -1.495 50.344 52.037 -0.330 0.000 0.757 66 A CB 2.139 20.942 19.000 -0.328 0.000 1.313 66 A HN -0.828 7.065 8.150 -0.304 0.075 0.423 67 S N 0.189 115.810 115.700 -0.132 0.000 3.689 67 S HA -0.221 4.204 4.470 -0.075 0.000 0.439 67 S C 0.111 174.662 174.600 -0.081 0.000 1.025 67 S CA 1.201 59.348 58.200 -0.087 0.000 1.576 67 S CB -0.140 63.019 63.200 -0.068 0.000 0.965 67 S HN 0.370 8.598 8.310 -0.138 0.000 0.578 68 G N 5.584 114.340 108.800 -0.075 0.000 3.747 68 G HA2 -0.032 3.896 3.960 -0.054 0.000 0.289 68 G HA3 -0.032 3.884 3.960 -0.075 0.000 0.289 68 G C -1.835 173.030 174.900 -0.058 0.000 3.650 68 G CA -0.106 44.954 45.100 -0.065 0.000 0.560 68 G HN -0.198 8.049 8.290 -0.073 0.000 0.267 69 P HA 0.019 4.415 4.420 -0.041 0.000 0.234 69 P C -0.504 176.775 177.300 -0.034 0.000 1.167 69 P CA 0.180 63.257 63.100 -0.038 0.000 0.763 69 P CB 0.439 32.121 31.700 -0.030 0.000 0.835 70 S N 0.778 116.458 115.700 -0.035 0.000 2.439 70 S HA 0.084 4.539 4.470 -0.024 0.000 0.282 70 S C -0.875 173.706 174.600 -0.032 0.000 1.170 70 S CA 0.269 58.452 58.200 -0.029 0.000 1.054 70 S CB 0.422 63.607 63.200 -0.025 0.000 0.956 70 S HN -0.398 7.817 8.310 -0.038 0.073 0.490 71 S N 3.647 119.331 115.700 -0.027 0.000 2.605 71 S HA 0.149 4.604 4.470 -0.026 0.000 0.279 71 S C -1.299 173.291 174.600 -0.017 0.000 1.166 71 S CA 0.635 58.819 58.200 -0.026 0.000 0.975 71 S CB 1.048 64.226 63.200 -0.037 0.000 1.111 71 S HN 0.097 8.393 8.310 -0.023 0.000 0.465 72 G N 0.000 108.794 108.800 -0.011 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 72 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 72 G HN 0.000 8.284 8.290 -0.010 0.000 0.925