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 2l7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLFVRAQEL HTFEVTGQET VAQIKAHVAS LEGIAPEDQV VLLAGAPLED DATA SEQUENCE EATLGQCGVE ALTTLEVAGR MLGG 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 4.457 4.480 -0.038 0.000 0.000 1 M C 0.000 176.264 176.300 -0.060 0.000 0.000 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.000 1 M CB 0.000 32.587 32.600 -0.022 0.000 0.000 2 Q N 6.935 126.677 119.800 -0.096 0.000 2.340 2 Q HA 0.654 5.083 4.340 -0.138 -0.172 0.259 2 Q C -1.718 174.119 176.000 -0.272 0.000 0.964 2 Q CA -0.804 54.898 55.803 -0.169 0.000 0.900 2 Q CB 2.030 30.659 28.738 -0.181 0.000 1.228 2 Q HN 0.267 8.485 8.270 -0.086 0.000 0.449 3 L N 1.504 122.559 121.223 -0.280 0.000 2.303 3 L HA 0.509 4.520 4.340 -0.548 0.000 0.256 3 L C -2.564 174.088 176.870 -0.363 0.000 1.034 3 L CA -0.781 53.854 54.840 -0.341 0.000 0.832 3 L CB 3.085 45.098 42.059 -0.077 0.000 1.403 3 L HN 0.534 8.661 8.230 -0.172 0.000 0.419 4 F N -2.320 117.689 119.950 0.099 0.000 2.422 4 F HA 0.423 5.132 4.527 0.118 -0.111 0.333 4 F C -0.502 175.403 175.800 0.174 0.000 1.095 4 F CA -1.266 56.803 58.000 0.116 0.000 1.038 4 F CB 2.068 41.102 39.000 0.056 0.000 1.156 4 F HN 0.438 8.752 8.300 0.023 0.000 0.483 5 V N 1.333 121.506 119.914 0.433 0.000 2.380 5 V HA 0.541 5.065 4.120 0.254 -0.251 0.286 5 V C -1.156 175.121 176.094 0.305 0.000 1.015 5 V CA -1.285 61.230 62.300 0.358 0.000 0.834 5 V CB 1.679 33.736 31.823 0.391 0.000 1.009 5 V HN 0.773 9.244 8.190 0.468 0.000 0.428 6 R N 8.588 129.204 120.500 0.194 0.000 2.351 6 R HA 0.098 4.503 4.340 0.108 0.000 0.321 6 R C -1.729 174.644 176.300 0.122 0.000 1.182 6 R CA -0.834 55.340 56.100 0.124 0.000 1.011 6 R CB -0.116 30.228 30.300 0.073 0.000 1.048 6 R HN 0.597 8.972 8.270 0.175 0.000 0.490 7 A N 6.852 129.765 122.820 0.154 0.000 2.378 7 A HA 0.245 4.633 4.320 0.113 0.000 0.293 7 A C 0.012 177.647 177.584 0.085 0.000 1.250 7 A CA -1.077 51.045 52.037 0.142 0.000 0.915 7 A CB 1.598 20.736 19.000 0.231 0.000 1.402 7 A HN -0.215 8.048 8.150 0.189 0.000 0.502 8 Q N -3.201 116.646 119.800 0.078 0.000 2.197 8 Q HA -0.307 4.053 4.340 0.034 0.000 0.211 8 Q C 0.681 176.695 176.000 0.023 0.000 0.993 8 Q CA 2.250 58.083 55.803 0.049 0.000 0.883 8 Q CB -0.164 28.607 28.738 0.055 0.000 0.916 8 Q HN 0.171 8.494 8.270 0.089 0.000 0.418 9 E N -0.973 119.242 120.200 0.025 0.000 2.183 9 E HA 0.153 4.437 4.350 -0.110 0.000 0.271 9 E C -1.711 174.741 176.600 -0.247 0.000 0.919 9 E CA -2.126 54.198 56.400 -0.126 0.000 0.781 9 E CB 1.584 31.192 29.700 -0.153 0.000 1.140 9 E HN -0.608 8.002 8.360 0.103 -0.189 0.402 10 L N 5.588 126.661 121.223 -0.250 0.000 2.418 10 L HA -0.124 4.187 4.340 -0.048 0.000 0.274 10 L C -0.587 176.062 176.870 -0.368 0.000 1.135 10 L CA 0.371 55.103 54.840 -0.179 0.000 0.870 10 L CB -0.289 41.706 42.059 -0.107 0.000 1.154 10 L HN 0.414 8.525 8.230 -0.198 0.000 0.462 11 H N 7.812 126.915 119.070 0.055 0.000 2.747 11 H HA 0.396 4.880 4.556 -0.121 0.000 0.371 11 H C -1.202 174.041 175.328 -0.141 0.000 1.161 11 H CA -1.398 54.586 56.048 -0.107 0.000 1.167 11 H CB 3.963 33.601 29.762 -0.206 0.000 1.732 11 H HN 0.296 8.657 8.280 0.134 0.000 0.544 12 T N 1.883 116.301 114.554 -0.227 0.000 2.855 12 T HA 0.466 4.892 4.350 -0.057 -0.111 0.281 12 T C -0.988 173.351 174.700 -0.601 0.000 1.007 12 T CA -0.344 61.614 62.100 -0.237 0.000 1.009 12 T CB 1.451 70.255 68.868 -0.107 0.000 0.983 12 T HN 0.148 8.242 8.240 -0.245 0.000 0.455 13 F N 3.222 123.108 119.950 -0.106 0.000 2.557 13 F HA 0.268 4.704 4.527 -0.151 0.000 0.316 13 F C -1.736 173.964 175.800 -0.167 0.000 1.141 13 F CA -0.996 56.918 58.000 -0.144 0.000 0.922 13 F CB 3.841 42.757 39.000 -0.140 0.000 1.194 13 F HN 0.832 9.095 8.300 -0.062 0.000 0.443 14 E N 4.450 124.645 120.200 -0.008 0.000 2.089 14 E HA 0.450 4.967 4.350 -0.048 -0.196 0.284 14 E C -0.554 176.030 176.600 -0.026 0.000 1.023 14 E CA -0.939 55.439 56.400 -0.036 0.000 0.819 14 E CB -0.069 29.600 29.700 -0.051 0.000 1.076 14 E HN 0.305 8.646 8.360 -0.031 0.000 0.396 15 V N -0.540 119.364 119.914 -0.015 0.000 2.919 15 V HA 0.665 4.952 4.120 -0.006 -0.171 0.316 15 V C 0.021 176.117 176.094 0.003 0.000 1.077 15 V CA -3.443 58.855 62.300 -0.003 0.000 0.977 15 V CB 2.637 34.462 31.823 0.004 0.000 1.039 15 V HN 0.505 8.683 8.190 -0.020 0.000 0.441 16 T N 3.842 118.407 114.554 0.018 0.000 3.113 16 T HA -0.000 4.355 4.350 0.008 0.000 0.256 16 T C 1.182 175.886 174.700 0.008 0.000 1.131 16 T CA 0.530 62.638 62.100 0.014 0.000 1.074 16 T CB 0.028 68.910 68.868 0.024 0.000 0.944 16 T HN 0.295 8.753 8.240 0.034 -0.198 0.516 17 G N 0.866 109.670 108.800 0.007 0.000 2.900 17 G HA2 -0.446 3.515 3.960 0.002 0.000 0.223 17 G HA3 -0.446 3.515 3.960 0.002 0.000 0.223 17 G C -0.030 174.873 174.900 0.004 0.000 1.293 17 G CA 1.223 46.325 45.100 0.004 0.000 0.792 17 G HN 0.260 8.496 8.290 0.009 0.059 0.527 18 Q N 0.518 120.321 119.800 0.005 0.000 2.466 18 Q HA -0.156 4.185 4.340 0.001 0.000 0.210 18 Q C -0.453 175.551 176.000 0.005 0.000 0.961 18 Q CA -0.334 55.471 55.803 0.004 0.000 0.953 18 Q CB -0.190 28.550 28.738 0.003 0.000 1.011 18 Q HN -0.603 7.595 8.270 0.006 0.075 0.516 19 E N 0.639 120.846 120.200 0.012 0.000 2.493 19 E HA -0.191 4.173 4.350 0.023 0.000 0.255 19 E C -0.149 176.451 176.600 -0.001 0.000 0.999 19 E CA 0.808 57.219 56.400 0.019 0.000 0.934 19 E CB -0.064 29.659 29.700 0.037 0.000 0.940 19 E HN -0.399 7.980 8.360 0.014 -0.010 0.473 20 T N 1.321 115.866 114.554 -0.016 0.000 2.788 20 T HA -0.015 4.446 4.350 -0.018 -0.122 0.287 20 T C 1.135 175.813 174.700 -0.036 0.000 1.007 20 T CA -0.458 61.627 62.100 -0.026 0.000 1.005 20 T CB 1.529 70.378 68.868 -0.033 0.000 1.012 20 T HN -0.079 8.149 8.240 -0.020 0.000 0.530 21 V N 1.869 121.763 119.914 -0.034 0.000 2.515 21 V HA -0.399 3.696 4.120 -0.041 0.000 0.250 21 V C 1.488 177.548 176.094 -0.058 0.000 1.058 21 V CA 4.379 66.655 62.300 -0.040 0.000 1.064 21 V CB -0.844 30.963 31.823 -0.027 0.000 0.675 21 V HN 0.167 8.341 8.190 -0.027 0.000 0.461 22 A N -0.640 122.145 122.820 -0.059 0.000 1.933 22 A HA -0.295 3.986 4.320 -0.065 0.000 0.218 22 A C 2.051 179.566 177.584 -0.115 0.000 1.175 22 A CA 3.261 55.255 52.037 -0.072 0.000 0.628 22 A CB -0.772 18.192 19.000 -0.060 0.000 0.814 22 A HN 0.104 8.210 8.150 -0.048 0.015 0.444 23 Q N -1.593 118.129 119.800 -0.130 0.000 2.079 23 Q HA -0.244 3.919 4.340 -0.296 0.000 0.200 23 Q C 2.594 178.435 176.000 -0.265 0.000 0.974 23 Q CA 2.485 58.148 55.803 -0.233 0.000 0.840 23 Q CB -0.428 28.212 28.738 -0.164 0.000 0.898 23 Q HN -0.518 7.601 8.270 -0.094 0.094 0.430 24 I N 0.078 120.574 120.570 -0.125 0.000 2.163 24 I HA -0.470 3.615 4.170 -0.140 0.000 0.243 24 I C 2.074 178.071 176.117 -0.201 0.000 1.085 24 I CA 2.918 64.125 61.300 -0.155 0.000 1.347 24 I CB -1.199 36.725 38.000 -0.127 0.000 1.044 24 I HN -0.055 8.100 8.210 -0.093 0.000 0.408 25 K N -0.411 119.908 120.400 -0.136 0.000 2.032 25 K HA -0.289 4.141 4.320 -0.081 -0.159 0.209 25 K C 2.698 179.234 176.600 -0.107 0.000 1.048 25 K CA 3.392 59.620 56.287 -0.099 0.000 0.927 25 K CB -0.283 32.176 32.500 -0.069 0.000 0.712 25 K HN -0.072 8.108 8.250 -0.116 0.000 0.441 26 A N -0.499 122.229 122.820 -0.153 0.000 1.908 26 A HA -0.372 3.887 4.320 -0.103 0.000 0.218 26 A C 2.007 179.509 177.584 -0.136 0.000 1.181 26 A CA 3.233 55.173 52.037 -0.161 0.000 0.627 26 A CB -0.759 18.106 19.000 -0.226 0.000 0.818 26 A HN -0.075 7.971 8.150 -0.174 0.000 0.445 27 H N -1.281 117.709 119.070 -0.134 0.000 2.290 27 H HA -0.271 4.276 4.556 -0.015 0.000 0.298 27 H C 2.773 178.088 175.328 -0.022 0.000 1.087 27 H CA 3.565 59.547 56.048 -0.110 0.000 1.291 27 H CB -0.082 29.479 29.762 -0.334 0.000 1.369 27 H HN -0.112 7.985 8.280 -0.305 0.000 0.492 28 V N -1.235 118.680 119.914 0.001 0.000 2.719 28 V HA -0.314 3.995 4.120 0.315 0.000 0.252 28 V C 0.818 176.951 176.094 0.065 0.000 1.065 28 V CA 2.483 64.859 62.300 0.127 0.000 1.086 28 V CB -0.302 31.587 31.823 0.109 0.000 0.700 28 V HN -0.486 7.618 8.190 -0.142 0.000 0.467 29 A N -0.217 122.616 122.820 0.020 0.000 1.930 29 A HA -0.306 4.028 4.320 0.023 0.000 0.217 29 A C 1.579 179.172 177.584 0.015 0.000 1.175 29 A CA 3.224 55.268 52.037 0.012 0.000 0.627 29 A CB -0.894 18.099 19.000 -0.011 0.000 0.815 29 A HN 0.316 8.437 8.150 -0.009 0.024 0.443 30 S N -1.495 114.216 115.700 0.019 0.000 2.368 30 S HA -0.234 4.243 4.470 0.013 0.000 0.224 30 S C 2.170 176.781 174.600 0.017 0.000 1.029 30 S CA 2.798 61.011 58.200 0.022 0.000 0.988 30 S CB -0.203 63.020 63.200 0.037 0.000 0.838 30 S HN -0.473 7.849 8.310 0.021 0.000 0.462 31 L N 0.657 121.884 121.223 0.007 0.000 2.017 31 L HA -0.264 4.046 4.340 -0.051 0.000 0.208 31 L C 1.963 178.819 176.870 -0.023 0.000 1.073 31 L CA 2.607 57.408 54.840 -0.065 0.000 0.745 31 L CB 0.043 41.937 42.059 -0.275 0.000 0.894 31 L HN -0.626 7.627 8.230 0.038 0.000 0.432 32 E N -3.418 116.790 120.200 0.013 0.000 2.489 32 E HA -0.002 4.391 4.350 0.072 0.000 0.193 32 E C 1.016 177.639 176.600 0.038 0.000 1.057 32 E CA -0.368 56.065 56.400 0.054 0.000 0.866 32 E CB -0.063 29.687 29.700 0.084 0.000 0.916 32 E HN -0.303 8.065 8.360 0.015 0.000 0.500 33 G N -0.423 108.392 108.800 0.025 0.000 2.168 33 G HA2 -0.409 3.560 3.960 0.015 0.000 0.257 33 G HA3 -0.409 3.563 3.960 0.020 0.000 0.257 33 G C -0.285 174.626 174.900 0.017 0.000 0.997 33 G CA 0.847 45.958 45.100 0.019 0.000 0.708 33 G HN -0.260 7.861 8.290 0.020 0.181 0.520 34 I N -6.333 114.248 120.570 0.019 0.000 3.210 34 I HA 0.331 4.510 4.170 0.015 0.000 0.316 34 I C -1.665 174.456 176.117 0.007 0.000 1.067 34 I CA -2.217 59.093 61.300 0.016 0.000 1.047 34 I CB 1.804 39.818 38.000 0.024 0.000 1.352 34 I HN -0.532 7.649 8.210 0.023 0.043 0.565 35 A N -0.813 122.009 122.820 0.004 0.000 2.328 35 A HA 0.257 4.572 4.320 -0.007 0.000 0.284 35 A C -0.180 177.399 177.584 -0.008 0.000 1.160 35 A CA -2.375 49.660 52.037 -0.004 0.000 0.818 35 A CB -0.421 18.578 19.000 -0.003 0.000 1.087 35 A HN 0.162 8.316 8.150 0.007 0.000 0.504 36 P HA -0.135 4.270 4.420 -0.025 0.000 0.226 36 P C 0.308 177.595 177.300 -0.022 0.000 1.153 36 P CA 1.531 64.614 63.100 -0.027 0.000 0.777 36 P CB 0.311 31.984 31.700 -0.046 0.000 0.794 37 E N -2.703 117.487 120.200 -0.017 0.000 2.358 37 E HA -0.150 4.191 4.350 -0.015 0.000 0.195 37 E C 0.267 176.863 176.600 -0.007 0.000 1.010 37 E CA 1.511 57.903 56.400 -0.013 0.000 0.856 37 E CB -0.655 29.039 29.700 -0.011 0.000 0.795 37 E HN 0.250 8.556 8.360 -0.016 0.044 0.504 38 D N -1.853 118.545 120.400 -0.004 0.000 2.358 38 D HA 0.107 4.843 4.640 0.001 -0.095 0.224 38 D C -1.842 174.460 176.300 0.004 0.000 1.123 38 D CA -0.443 53.558 54.000 0.001 0.000 0.833 38 D CB 0.783 41.585 40.800 0.004 0.000 0.946 38 D HN -0.591 7.597 8.370 -0.005 0.178 0.505 39 Q N -6.267 113.534 119.800 0.001 0.000 2.590 39 Q HA 0.568 5.044 4.340 0.008 -0.131 0.295 39 Q C -2.573 173.426 176.000 -0.001 0.000 0.973 39 Q CA -1.653 54.152 55.803 0.004 0.000 0.768 39 Q CB 3.848 32.590 28.738 0.007 0.000 1.479 39 Q HN -0.921 7.254 8.270 -0.004 0.092 0.419 40 V N -0.578 119.338 119.914 0.003 0.000 2.971 40 V HA 0.363 4.479 4.120 -0.007 0.000 0.309 40 V C -2.886 173.211 176.094 0.004 0.000 1.130 40 V CA -2.090 60.209 62.300 -0.000 0.000 0.964 40 V CB 4.723 36.547 31.823 0.001 0.000 1.029 40 V HN 0.462 8.657 8.190 0.008 0.000 0.427 41 V N 6.645 126.558 119.914 -0.001 0.000 2.427 41 V HA 0.335 4.622 4.120 0.013 -0.160 0.286 41 V C -1.431 174.669 176.094 0.010 0.000 1.034 41 V CA -0.603 61.700 62.300 0.005 0.000 0.893 41 V CB 1.387 33.205 31.823 -0.008 0.000 0.982 41 V HN 0.547 8.734 8.190 -0.006 0.000 0.452 42 L N 6.036 127.271 121.223 0.019 0.000 2.316 42 L HA 0.505 5.041 4.340 0.015 -0.187 0.280 42 L C -1.171 175.714 176.870 0.026 0.000 1.006 42 L CA -1.810 53.042 54.840 0.020 0.000 0.836 42 L CB 0.697 42.769 42.059 0.021 0.000 1.221 42 L HN 0.843 9.088 8.230 0.025 0.000 0.418 43 L N 6.376 127.612 121.223 0.023 0.000 2.385 43 L HA 0.039 4.400 4.340 0.036 0.000 0.285 43 L C -0.133 176.754 176.870 0.027 0.000 1.125 43 L CA -0.343 54.514 54.840 0.028 0.000 0.890 43 L CB -0.003 42.070 42.059 0.022 0.000 1.251 43 L HN 0.507 8.747 8.230 0.017 0.000 0.445 44 A N 5.587 128.427 122.820 0.033 0.000 2.826 44 A HA -0.298 4.040 4.320 0.031 0.000 0.274 44 A C -0.191 177.405 177.584 0.021 0.000 1.443 44 A CA 0.849 52.903 52.037 0.028 0.000 0.833 44 A CB -1.853 17.163 19.000 0.026 0.000 1.023 44 A HN 0.610 8.784 8.150 0.041 0.000 0.600 45 G N -6.648 102.164 108.800 0.021 0.000 2.238 45 G HA2 -0.375 3.595 3.960 0.017 0.000 0.217 45 G HA3 -0.375 3.593 3.960 0.014 0.000 0.217 45 G C -1.336 173.572 174.900 0.014 0.000 0.996 45 G CA -0.316 44.794 45.100 0.016 0.000 0.632 45 G HN -0.213 7.965 8.290 0.024 0.127 0.503 46 A N 2.835 125.663 122.820 0.014 0.000 2.347 46 A HA 0.411 4.737 4.320 0.009 0.000 0.287 46 A C -2.496 175.094 177.584 0.010 0.000 1.199 46 A CA -2.959 49.085 52.037 0.011 0.000 0.851 46 A CB -0.033 18.974 19.000 0.011 0.000 1.118 46 A HN -0.384 7.591 8.150 0.016 0.184 0.525 47 P HA -0.085 4.339 4.420 0.006 0.000 0.264 47 P C -1.227 176.075 177.300 0.003 0.000 1.236 47 P CA -0.175 62.928 63.100 0.005 0.000 0.811 47 P CB -0.558 31.144 31.700 0.004 0.000 0.840 48 L N 4.622 125.847 121.223 0.002 0.000 2.349 48 L HA 0.065 4.405 4.340 0.000 0.000 0.275 48 L C -0.077 176.790 176.870 -0.005 0.000 1.115 48 L CA -0.471 54.368 54.840 -0.001 0.000 0.820 48 L CB 0.462 42.521 42.059 -0.001 0.000 1.135 48 L HN 0.146 8.379 8.230 0.004 0.000 0.445 49 E N 1.816 122.013 120.200 -0.006 0.000 2.289 49 E HA -0.015 4.330 4.350 -0.008 0.000 0.278 49 E C 0.387 176.979 176.600 -0.013 0.000 1.032 49 E CA -0.223 56.172 56.400 -0.008 0.000 0.854 49 E CB 0.776 30.472 29.700 -0.007 0.000 1.046 49 E HN 0.212 8.570 8.360 -0.005 0.000 0.409 50 D N 4.255 124.645 120.400 -0.016 0.000 2.133 50 D HA -0.400 4.224 4.640 -0.027 0.000 0.192 50 D C 1.308 177.593 176.300 -0.024 0.000 1.001 50 D CA 4.132 58.118 54.000 -0.023 0.000 0.844 50 D CB -0.086 40.700 40.800 -0.023 0.000 0.944 50 D HN 0.504 8.866 8.370 -0.014 0.000 0.447 51 E N -3.476 116.712 120.200 -0.020 0.000 2.358 51 E HA -0.142 4.194 4.350 -0.023 0.000 0.195 51 E C -0.274 176.316 176.600 -0.016 0.000 1.010 51 E CA 0.105 56.494 56.400 -0.019 0.000 0.856 51 E CB -1.084 28.607 29.700 -0.016 0.000 0.795 51 E HN 0.210 8.560 8.360 -0.017 0.000 0.504 52 A N 1.190 124.002 122.820 -0.014 0.000 2.425 52 A HA 0.109 4.611 4.320 -0.009 -0.187 0.249 52 A C -0.224 177.353 177.584 -0.011 0.000 1.084 52 A CA -0.487 51.544 52.037 -0.010 0.000 0.781 52 A CB 1.061 20.056 19.000 -0.008 0.000 1.019 52 A HN -0.628 7.372 8.150 -0.014 0.142 0.490 53 T N -0.419 114.130 114.554 -0.009 0.000 2.824 53 T HA 0.230 4.695 4.350 -0.010 -0.120 0.277 53 T C 1.598 176.295 174.700 -0.004 0.000 0.975 53 T CA -1.908 60.188 62.100 -0.007 0.000 0.966 53 T CB 2.112 70.978 68.868 -0.005 0.000 1.054 53 T HN -0.595 7.844 8.240 -0.007 -0.204 0.533 54 L N -0.890 120.332 121.223 -0.002 0.000 2.201 54 L HA -0.204 4.136 4.340 0.000 0.000 0.212 54 L C 1.898 178.769 176.870 0.002 0.000 1.105 54 L CA 2.412 57.252 54.840 0.000 0.000 0.775 54 L CB -0.813 41.246 42.059 0.001 0.000 0.913 54 L HN 0.330 8.559 8.230 -0.002 0.000 0.440 55 G N -1.884 106.917 108.800 0.001 0.000 2.402 55 G HA2 -0.365 3.596 3.960 0.002 0.000 0.216 55 G HA3 -0.365 3.596 3.960 0.001 0.000 0.216 55 G C 1.194 176.095 174.900 0.001 0.000 1.162 55 G CA 1.738 46.839 45.100 0.001 0.000 0.777 55 G HN -0.016 8.260 8.290 0.001 0.014 0.539 56 Q N -0.036 119.764 119.800 0.000 0.000 2.167 56 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 56 Q C 2.074 178.075 176.000 0.001 0.000 0.970 56 Q CA 2.210 58.013 55.803 -0.000 0.000 0.855 56 Q CB 0.095 28.832 28.738 -0.002 0.000 0.911 56 Q HN -0.475 7.718 8.270 -0.001 0.077 0.438 57 C N -2.372 116.929 119.300 0.001 0.000 2.446 57 C HA -0.119 4.343 4.460 0.003 0.000 0.279 57 C C 1.341 176.335 174.990 0.005 0.000 1.366 57 C CA 2.210 61.230 59.018 0.003 0.000 1.763 57 C CB 0.637 28.380 27.740 0.004 0.000 1.929 57 C HN -0.162 8.068 8.230 0.000 0.000 0.509 58 G N -1.042 107.761 108.800 0.005 0.000 2.137 58 G HA2 -0.366 3.677 3.960 0.005 0.000 0.237 58 G HA3 -0.366 3.598 3.960 0.007 0.000 0.237 58 G C -0.907 173.999 174.900 0.009 0.000 1.002 58 G CA 0.118 45.222 45.100 0.007 0.000 0.702 58 G HN -0.327 7.821 8.290 0.004 0.145 0.515 59 V N 1.016 120.936 119.914 0.010 0.000 2.481 59 V HA 0.180 4.310 4.120 0.017 0.000 0.286 59 V C -1.371 174.730 176.094 0.011 0.000 1.042 59 V CA -1.070 61.239 62.300 0.014 0.000 0.928 59 V CB 1.016 32.849 31.823 0.017 0.000 0.986 59 V HN -0.374 7.821 8.190 0.008 0.000 0.462 60 E N 6.787 126.994 120.200 0.013 0.000 2.664 60 E HA 0.215 4.567 4.350 0.003 0.000 0.245 60 E C -0.517 176.085 176.600 0.004 0.000 1.016 60 E CA -1.682 54.722 56.400 0.007 0.000 0.963 60 E CB 2.008 31.713 29.700 0.009 0.000 1.360 60 E HN 0.196 8.566 8.360 0.017 0.000 0.472 61 A N -1.231 121.585 122.820 -0.006 0.000 2.292 61 A HA -0.100 4.194 4.320 -0.043 0.000 0.265 61 A C 0.163 177.744 177.584 -0.006 0.000 1.133 61 A CA 0.772 52.793 52.037 -0.027 0.000 0.807 61 A CB 0.355 19.331 19.000 -0.039 0.000 1.102 61 A HN 0.161 8.308 8.150 -0.005 0.000 0.502 62 L N -6.702 114.502 121.223 -0.031 0.000 4.001 62 L HA -0.366 4.008 4.340 0.056 0.000 0.413 62 L C -1.390 175.575 176.870 0.158 0.000 1.185 62 L CA 0.979 55.859 54.840 0.067 0.000 0.963 62 L CB -3.062 39.047 42.059 0.083 0.000 1.976 62 L HN 0.547 8.712 8.230 -0.108 0.000 0.939 63 T N -0.671 113.957 114.554 0.124 0.000 2.918 63 T HA 0.207 4.647 4.350 0.150 0.000 0.286 63 T C -1.073 173.771 174.700 0.241 0.000 1.026 63 T CA -1.089 61.101 62.100 0.151 0.000 1.031 63 T CB 2.466 71.382 68.868 0.081 0.000 1.046 63 T HN -0.548 7.681 8.240 0.043 0.037 0.479 64 T N 6.081 120.760 114.554 0.208 0.000 2.821 64 T HA 0.449 5.197 4.350 0.306 -0.215 0.307 64 T C -0.636 174.143 174.700 0.132 0.000 1.034 64 T CA 0.085 62.313 62.100 0.212 0.000 0.953 64 T CB 0.544 69.499 68.868 0.145 0.000 0.968 64 T HN 0.319 8.649 8.240 0.150 0.000 0.462 65 L N 7.209 128.512 121.223 0.134 0.000 2.357 65 L HA 0.448 4.950 4.340 0.072 -0.119 0.273 65 L C -1.509 175.419 176.870 0.097 0.000 1.080 65 L CA -0.603 54.292 54.840 0.092 0.000 0.803 65 L CB 1.373 43.475 42.059 0.071 0.000 1.174 65 L HN 0.613 8.944 8.230 0.169 0.000 0.443 66 E N 0.909 121.151 120.200 0.069 0.000 2.248 66 E HA 0.462 5.007 4.350 0.086 -0.143 0.267 66 E C -1.585 175.047 176.600 0.054 0.000 0.877 66 E CA -1.768 54.672 56.400 0.067 0.000 0.759 66 E CB 4.035 33.765 29.700 0.050 0.000 1.182 66 E HN 0.507 8.900 8.360 0.055 0.000 0.418 67 V N 6.025 125.976 119.914 0.061 0.000 2.383 67 V HA 0.532 4.889 4.120 0.035 -0.216 0.275 67 V C -1.075 175.043 176.094 0.040 0.000 1.036 67 V CA -0.496 61.833 62.300 0.048 0.000 0.889 67 V CB 0.550 32.410 31.823 0.062 0.000 0.985 67 V HN 0.330 8.567 8.190 0.078 0.000 0.459 68 A N 8.841 131.678 122.820 0.028 0.000 2.355 68 A HA 0.532 4.868 4.320 0.025 0.000 0.324 68 A C -1.488 176.107 177.584 0.018 0.000 1.117 68 A CA -1.873 50.178 52.037 0.023 0.000 0.785 68 A CB 3.506 22.517 19.000 0.018 0.000 1.254 68 A HN 0.333 8.497 8.150 0.023 0.000 0.453 69 G N -0.743 108.067 108.800 0.017 0.000 2.639 69 G HA2 0.052 4.159 3.960 0.013 0.000 0.312 69 G HA3 0.052 4.020 3.960 0.014 0.000 0.312 69 G C -0.446 174.460 174.900 0.010 0.000 0.911 69 G CA -0.185 44.923 45.100 0.013 0.000 1.410 69 G HN 0.402 8.703 8.290 0.018 0.000 0.469 70 R N 2.842 123.347 120.500 0.008 0.000 2.565 70 R HA 0.165 4.508 4.340 0.006 0.000 0.347 70 R C -0.794 175.508 176.300 0.003 0.000 1.010 70 R CA -0.403 55.701 56.100 0.005 0.000 1.126 70 R CB 0.767 31.070 30.300 0.005 0.000 1.331 70 R HN 0.073 8.347 8.270 0.007 0.000 0.552 71 M N -1.170 118.432 119.600 0.003 0.000 2.618 71 M HA 0.154 4.634 4.480 -0.000 0.000 0.281 71 M C -2.016 174.284 176.300 0.000 0.000 1.267 71 M CA -1.258 54.042 55.300 0.000 0.000 0.845 71 M CB 3.232 35.831 32.600 -0.002 0.000 1.732 71 M HN -0.634 7.658 8.290 0.004 0.000 0.461 72 L N -0.950 120.272 121.223 -0.001 0.000 2.627 72 L HA 0.305 4.645 4.340 -0.001 0.000 0.253 72 L C -0.220 176.648 176.870 -0.003 0.000 1.042 72 L CA 0.249 55.088 54.840 -0.001 0.000 1.110 72 L CB 2.296 44.355 42.059 -0.000 0.000 2.151 72 L HN 0.381 8.610 8.230 -0.002 0.000 0.539 73 G N -1.271 107.527 108.800 -0.004 0.000 2.013 73 G HA2 -0.068 3.888 3.960 -0.006 0.000 0.076 73 G HA3 -0.068 3.889 3.960 -0.006 0.000 0.076 73 G C -0.752 174.145 174.900 -0.004 0.000 1.053 73 G CA -0.547 44.549 45.100 -0.005 0.000 1.230 73 G HN -0.296 7.992 8.290 -0.003 0.000 0.431 74 G N 0.000 108.798 108.800 -0.004 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 74 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 74 G HN 0.000 8.287 8.290 -0.004 0.000 0.000