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 1vej_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGARA CSQSSQTALP TSLFTEGRYQ QELEELKALG FANRDANLQA DATA SEQUENCE LVATDGDIHA AIEMLLGASG PSSG 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 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.900 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 2 S N 0.793 116.492 115.700 -0.001 0.000 3.299 2 S HA 0.103 4.573 4.470 -0.001 0.000 0.213 2 S C 0.358 174.958 174.600 -0.001 0.000 0.997 2 S CA -0.128 58.072 58.200 -0.001 0.000 1.189 2 S CB 0.625 63.825 63.200 -0.000 0.000 1.106 2 S HN 0.516 8.826 8.310 -0.001 0.000 0.403 3 S N 1.913 117.613 115.700 -0.001 0.000 2.677 3 S HA 0.276 4.745 4.470 -0.001 0.000 0.304 3 S C -0.640 173.959 174.600 -0.001 0.000 1.108 3 S CA -0.773 57.426 58.200 -0.001 0.000 0.944 3 S CB 2.688 65.887 63.200 -0.000 0.000 1.127 3 S HN -0.229 8.081 8.310 -0.001 0.000 0.511 4 G N 0.336 109.136 108.800 -0.001 0.000 2.702 4 G HA2 0.224 4.183 3.960 -0.001 0.000 0.295 4 G HA3 0.224 4.183 3.960 -0.001 0.000 0.295 4 G C -1.514 173.385 174.900 -0.001 0.000 1.446 4 G CA 0.198 45.298 45.100 -0.001 0.000 0.983 4 G HN 0.172 8.461 8.290 -0.001 0.000 0.520 5 S N 0.731 116.430 115.700 -0.001 0.000 2.675 5 S HA 0.099 4.568 4.470 -0.001 0.000 0.297 5 S C -1.317 173.282 174.600 -0.001 0.000 1.035 5 S CA 0.253 58.453 58.200 -0.001 0.000 0.852 5 S CB 0.939 64.138 63.200 -0.001 0.000 1.051 5 S HN 0.052 8.361 8.310 -0.001 0.000 0.451 6 S N 1.915 117.615 115.700 -0.001 0.000 2.568 6 S HA 0.509 4.979 4.470 -0.001 0.000 0.302 6 S C -0.302 174.298 174.600 -0.001 0.000 1.082 6 S CA -0.238 57.961 58.200 -0.001 0.000 1.009 6 S CB 2.274 65.473 63.200 -0.002 0.000 1.069 6 S HN 0.582 8.891 8.310 -0.001 0.000 0.500 7 G N 1.407 110.207 108.800 -0.000 0.000 2.451 7 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.188 7 G HA3 -0.013 3.948 3.960 0.000 0.000 0.188 7 G C -1.274 173.626 174.900 0.000 0.000 1.512 7 G CA 0.406 45.506 45.100 -0.000 0.000 0.679 7 G HN 0.035 8.325 8.290 -0.000 0.000 0.640 8 A N 1.499 124.319 122.820 0.000 0.000 1.726 8 A HA -0.158 4.162 4.320 0.001 0.000 0.224 8 A C -0.600 176.985 177.584 0.001 0.000 1.317 8 A CA 0.017 52.054 52.037 0.001 0.000 0.685 8 A CB -0.529 18.471 19.000 0.000 0.000 1.175 8 A HN -0.031 8.120 8.150 0.000 0.000 0.230 9 R N -1.513 118.988 120.500 0.001 0.000 3.618 9 R HA -0.264 4.078 4.340 0.002 0.000 0.580 9 R C -1.693 174.609 176.300 0.002 0.000 0.243 9 R CA 0.439 56.540 56.100 0.002 0.000 1.793 9 R CB 0.011 30.312 30.300 0.003 0.000 0.969 9 R HN 0.151 8.421 8.270 0.001 0.000 0.583 10 A N 0.340 123.162 122.820 0.002 0.000 2.466 10 A HA 0.136 4.457 4.320 0.002 0.000 0.284 10 A C -0.793 176.793 177.584 0.003 0.000 1.049 10 A CA 0.132 52.171 52.037 0.003 0.000 0.760 10 A CB 1.663 20.665 19.000 0.002 0.000 1.274 10 A HN 0.198 8.349 8.150 0.003 0.000 0.412 11 C N 3.635 122.937 119.300 0.004 0.000 0.213 11 C HA -0.229 4.234 4.460 0.005 0.000 0.028 11 C C -1.417 173.576 174.990 0.005 0.000 0.179 11 C CA 0.345 59.366 59.018 0.004 0.000 0.626 11 C CB -0.326 27.416 27.740 0.004 0.000 3.200 11 C HN 0.277 8.509 8.230 0.003 0.000 1.112 12 S N 4.707 120.411 115.700 0.006 0.000 2.441 12 S HA 0.088 4.562 4.470 0.007 0.000 0.187 12 S C -0.747 173.858 174.600 0.009 0.000 0.917 12 S CA 0.236 58.440 58.200 0.007 0.000 1.078 12 S CB 0.575 63.779 63.200 0.007 0.000 1.379 12 S HN -0.130 8.184 8.310 0.007 0.000 0.399 13 Q N 6.129 125.935 119.800 0.010 0.000 2.327 13 Q HA 0.054 4.403 4.340 0.014 0.000 0.254 13 Q C -0.493 175.515 176.000 0.014 0.000 0.952 13 Q CA 0.562 56.373 55.803 0.012 0.000 0.884 13 Q CB 0.808 29.553 28.738 0.011 0.000 1.224 13 Q HN -0.106 8.169 8.270 0.008 0.000 0.422 14 S N 2.490 118.200 115.700 0.018 0.000 2.542 14 S HA 0.166 4.646 4.470 0.016 0.000 0.245 14 S C -0.821 173.794 174.600 0.024 0.000 1.325 14 S CA 0.040 58.252 58.200 0.020 0.000 1.176 14 S CB 0.200 63.413 63.200 0.021 0.000 1.045 14 S HN 0.146 8.468 8.310 0.020 0.000 0.481 15 S N 4.678 120.390 115.700 0.020 0.000 2.556 15 S HA 0.294 4.780 4.470 0.026 0.000 0.280 15 S C -1.481 173.126 174.600 0.013 0.000 1.141 15 S CA 0.769 58.982 58.200 0.020 0.000 0.883 15 S CB 1.515 64.727 63.200 0.020 0.000 1.103 15 S HN 0.088 8.443 8.310 0.016 -0.036 0.453 16 Q N 1.436 121.243 119.800 0.011 0.000 1.903 16 Q HA 0.136 4.478 4.340 0.003 0.000 0.149 16 Q C 0.131 176.131 176.000 0.000 0.000 0.581 16 Q CA 0.574 56.380 55.803 0.005 0.000 0.869 16 Q CB 0.546 29.288 28.738 0.006 0.000 1.030 16 Q HN 0.316 8.594 8.270 0.014 0.000 0.269 17 T N 1.199 115.755 114.554 0.004 0.000 3.043 17 T HA 0.025 4.370 4.350 -0.008 0.000 0.263 17 T C -0.144 174.551 174.700 -0.009 0.000 1.094 17 T CA 0.478 62.577 62.100 -0.002 0.000 1.127 17 T CB 0.395 69.267 68.868 0.006 0.000 0.905 17 T HN -0.183 8.063 8.240 0.010 0.000 0.490 18 A N 0.952 123.774 122.820 0.003 0.000 2.466 18 A HA 0.171 4.488 4.320 -0.005 0.000 0.238 18 A C -1.477 176.079 177.584 -0.047 0.000 1.074 18 A CA 0.726 52.761 52.037 -0.003 0.000 0.774 18 A CB 0.242 19.268 19.000 0.043 0.000 1.015 18 A HN -0.176 7.957 8.150 0.014 0.025 0.498 19 L N 0.838 121.991 121.223 -0.116 0.000 2.371 19 L HA 0.406 4.695 4.340 -0.084 0.000 0.262 19 L C -1.829 174.944 176.870 -0.161 0.000 1.006 19 L CA -2.268 52.489 54.840 -0.137 0.000 0.818 19 L CB 1.389 43.349 42.059 -0.166 0.000 1.354 19 L HN -0.232 7.892 8.230 -0.177 0.000 0.415 20 P HA 0.103 4.497 4.420 -0.043 0.000 0.263 20 P C -1.376 175.861 177.300 -0.105 0.000 1.601 20 P CA -0.493 62.565 63.100 -0.070 0.000 1.161 20 P CB -0.753 30.926 31.700 -0.035 0.000 1.730 21 T N 5.427 119.887 114.554 -0.157 0.000 2.749 21 T HA 0.177 4.446 4.350 -0.135 0.000 0.287 21 T C 0.922 175.631 174.700 0.015 0.000 0.970 21 T CA -0.763 61.241 62.100 -0.160 0.000 0.980 21 T CB 1.684 70.247 68.868 -0.508 0.000 0.924 21 T HN -0.445 7.698 8.240 -0.162 0.000 0.456 22 S N 7.926 123.633 115.700 0.013 0.000 2.406 22 S HA -0.215 4.285 4.470 0.049 0.000 0.228 22 S C 0.736 175.376 174.600 0.067 0.000 1.020 22 S CA 2.341 60.565 58.200 0.040 0.000 0.965 22 S CB -0.002 63.210 63.200 0.020 0.000 0.798 22 S HN 0.671 8.972 8.310 -0.015 0.000 0.488 23 L N -1.060 120.208 121.223 0.076 0.000 2.737 23 L HA 0.022 4.398 4.340 0.060 0.000 0.236 23 L C -0.873 176.115 176.870 0.196 0.000 1.219 23 L CA -0.104 54.792 54.840 0.092 0.000 1.021 23 L CB -1.470 40.628 42.059 0.064 0.000 1.291 23 L HN -0.366 7.885 8.230 0.051 0.010 0.470 24 F N -0.489 119.427 119.950 -0.057 0.000 2.706 24 F HA 0.151 4.627 4.527 -0.084 0.000 0.308 24 F C -0.252 175.462 175.800 -0.142 0.000 1.095 24 F CA -0.323 57.627 58.000 -0.082 0.000 1.244 24 F CB 2.095 41.060 39.000 -0.057 0.000 1.063 24 F HN -0.671 7.591 8.300 0.231 0.177 0.582 25 T N -5.181 109.364 114.554 -0.016 0.000 2.969 25 T HA 0.087 4.200 4.350 -0.395 0.000 0.250 25 T C 1.166 175.775 174.700 -0.150 0.000 1.021 25 T CA 1.106 63.116 62.100 -0.151 0.000 1.003 25 T CB 1.644 70.529 68.868 0.028 0.000 1.040 25 T HN -0.754 7.521 8.240 0.058 0.000 0.492 26 E N 1.620 121.782 120.200 -0.063 0.000 2.502 26 E HA -0.061 4.276 4.350 -0.022 0.000 0.194 26 E C 0.780 177.335 176.600 -0.075 0.000 1.062 26 E CA 1.032 57.408 56.400 -0.040 0.000 0.867 26 E CB -0.497 29.200 29.700 -0.004 0.000 0.888 26 E HN -0.124 8.224 8.360 -0.020 0.000 0.510 27 G N -2.610 106.106 108.800 -0.141 0.000 3.079 27 G HA2 0.130 4.268 3.960 -0.100 0.000 0.233 27 G HA3 0.130 4.009 3.960 -0.136 0.000 0.233 27 G C -0.367 174.390 174.900 -0.239 0.000 1.062 27 G CA -0.073 44.937 45.100 -0.151 0.000 0.809 27 G HN -0.064 8.044 8.290 -0.185 0.071 0.535 28 R N 0.988 121.243 120.500 -0.408 0.000 2.062 28 R HA 0.083 4.182 4.340 -0.401 0.000 0.218 28 R C 0.769 176.821 176.300 -0.413 0.000 1.161 28 R CA 1.757 57.497 56.100 -0.600 0.000 0.994 28 R CB 1.258 30.845 30.300 -1.188 0.000 0.888 28 R HN -0.701 7.180 8.270 -0.441 0.125 0.442 29 Y N -2.684 117.582 120.300 -0.057 0.000 2.833 29 Y HA 0.557 5.269 4.550 -0.052 -0.193 0.339 29 Y C -0.029 175.844 175.900 -0.045 0.000 1.032 29 Y CA -2.853 55.216 58.100 -0.052 0.000 1.450 29 Y CB -1.665 36.762 38.460 -0.055 0.000 1.296 29 Y HN -0.667 7.205 8.280 -0.680 0.000 0.535 30 Q N 1.621 121.433 119.800 0.020 0.000 2.061 30 Q HA -0.445 3.904 4.340 0.015 0.000 0.204 30 Q C 1.981 177.995 176.000 0.023 0.000 0.984 30 Q CA 4.560 60.369 55.803 0.010 0.000 0.846 30 Q CB -0.186 28.540 28.738 -0.019 0.000 0.902 30 Q HN 0.199 8.376 8.270 -0.041 0.069 0.421 31 Q N -3.010 116.804 119.800 0.023 0.000 2.124 31 Q HA -0.311 4.036 4.340 0.011 0.000 0.202 31 Q C 2.231 178.240 176.000 0.015 0.000 0.977 31 Q CA 3.445 59.258 55.803 0.017 0.000 0.850 31 Q CB -0.557 28.189 28.738 0.013 0.000 0.901 31 Q HN 0.401 8.683 8.270 0.021 0.000 0.429 32 E N 0.325 120.542 120.200 0.028 0.000 2.033 32 E HA -0.334 4.127 4.350 -0.037 -0.132 0.199 32 E C 2.845 179.433 176.600 -0.021 0.000 1.011 32 E CA 3.061 59.456 56.400 -0.009 0.000 0.815 32 E CB -0.895 28.803 29.700 -0.003 0.000 0.755 32 E HN -0.019 8.291 8.360 0.063 0.088 0.451 33 L N -2.426 118.800 121.223 0.004 0.000 2.051 33 L HA -0.484 3.836 4.340 -0.033 0.000 0.214 33 L C 2.480 179.356 176.870 0.010 0.000 1.076 33 L CA 3.689 58.528 54.840 -0.002 0.000 0.758 33 L CB -0.584 41.486 42.059 0.018 0.000 0.890 33 L HN -0.304 7.948 8.230 0.038 0.000 0.433 34 E N -2.812 117.397 120.200 0.015 0.000 2.106 34 E HA -0.334 4.032 4.350 0.027 0.000 0.192 34 E C 1.484 178.100 176.600 0.026 0.000 0.984 34 E CA 2.654 59.067 56.400 0.021 0.000 0.806 34 E CB -0.357 29.352 29.700 0.016 0.000 0.750 34 E HN -0.595 7.679 8.360 0.014 0.095 0.458 35 E N -1.281 118.927 120.200 0.013 0.000 2.017 35 E HA -0.230 4.132 4.350 0.020 0.000 0.193 35 E C 2.532 179.168 176.600 0.061 0.000 0.997 35 E CA 2.549 58.958 56.400 0.015 0.000 0.804 35 E CB -0.041 29.645 29.700 -0.023 0.000 0.757 35 E HN -0.409 7.822 8.360 0.000 0.129 0.448 36 L N -0.738 120.515 121.223 0.051 0.000 2.137 36 L HA -0.462 4.085 4.340 0.343 0.000 0.213 36 L C 1.656 178.719 176.870 0.322 0.000 1.085 36 L CA 3.302 58.264 54.840 0.203 0.000 0.760 36 L CB -0.641 41.325 42.059 -0.155 0.000 0.893 36 L HN 0.095 8.312 8.230 -0.021 0.000 0.434 37 K N -1.850 118.644 120.400 0.156 0.000 2.442 37 K HA -0.309 4.226 4.320 0.147 -0.127 0.198 37 K C 0.869 177.521 176.600 0.087 0.000 1.044 37 K CA 2.397 58.755 56.287 0.119 0.000 0.948 37 K CB 0.030 32.571 32.500 0.069 0.000 0.762 37 K HN -0.479 7.716 8.250 0.094 0.111 0.472 38 A N -2.295 120.580 122.820 0.091 0.000 2.026 38 A HA 0.066 4.406 4.320 0.033 0.000 0.201 38 A C 1.324 178.941 177.584 0.054 0.000 1.318 38 A CA 1.030 53.099 52.037 0.053 0.000 0.857 38 A CB 0.850 19.873 19.000 0.038 0.000 0.939 38 A HN 0.061 8.055 8.150 0.112 0.224 0.476 39 L N -2.541 118.753 121.223 0.118 0.000 2.042 39 L HA -0.331 4.052 4.340 0.071 0.000 0.210 39 L C 1.278 178.137 176.870 -0.018 0.000 1.076 39 L CA 2.079 56.995 54.840 0.126 0.000 0.749 39 L CB 0.411 42.633 42.059 0.271 0.000 0.893 39 L HN 0.125 8.256 8.230 0.159 0.195 0.432 40 G N -4.614 104.117 108.800 -0.115 0.000 3.198 40 G HA2 -0.079 3.721 3.960 -0.268 0.000 0.228 40 G HA3 -0.079 3.512 3.960 -0.615 0.000 0.228 40 G C -1.698 172.661 174.900 -0.902 0.000 1.499 40 G CA -0.113 44.691 45.100 -0.493 0.000 1.104 40 G HN -0.180 8.088 8.290 0.140 0.106 0.563 41 F N -2.606 117.339 119.950 -0.009 0.000 3.168 41 F HA 0.286 4.810 4.527 -0.005 0.000 0.330 41 F C -1.878 173.919 175.800 -0.005 0.000 1.220 41 F CA -0.993 57.003 58.000 -0.007 0.000 0.960 41 F CB 2.126 41.120 39.000 -0.010 0.000 1.501 41 F HN -0.126 8.182 8.300 0.130 0.070 0.521 42 A N -2.638 120.320 122.820 0.229 0.000 1.902 42 A HA -0.083 4.300 4.320 0.105 0.000 0.171 42 A C -1.158 176.479 177.584 0.089 0.000 2.094 42 A CA 0.801 52.908 52.037 0.116 0.000 1.626 42 A CB 0.887 19.930 19.000 0.073 0.000 1.568 42 A HN 0.351 8.671 8.150 0.284 0.000 0.280 43 N N 2.141 120.901 118.700 0.099 0.000 2.484 43 N HA -0.182 4.589 4.740 0.051 0.000 0.295 43 N C 1.001 176.536 175.510 0.042 0.000 1.240 43 N CA -0.415 52.673 53.050 0.064 0.000 1.085 43 N CB -0.750 37.779 38.487 0.069 0.000 1.465 43 N HN 0.033 8.493 8.380 0.133 0.000 0.496 44 R N 5.826 126.346 120.500 0.033 0.000 2.103 44 R HA -0.489 3.857 4.340 0.011 0.000 0.234 44 R C 0.997 177.305 176.300 0.014 0.000 1.132 44 R CA 4.649 60.761 56.100 0.020 0.000 0.925 44 R CB -0.214 30.100 30.300 0.023 0.000 0.842 44 R HN 0.063 8.348 8.270 0.037 0.007 0.430 45 D N -0.899 119.513 120.400 0.020 0.000 2.154 45 D HA -0.342 4.312 4.640 0.023 0.000 0.190 45 D C 1.994 178.302 176.300 0.012 0.000 1.003 45 D CA 3.746 57.758 54.000 0.020 0.000 0.849 45 D CB -0.696 40.116 40.800 0.020 0.000 0.942 45 D HN 0.101 8.484 8.370 0.022 0.000 0.446 46 A N -1.416 121.410 122.820 0.011 0.000 1.902 46 A HA -0.333 3.990 4.320 0.004 0.000 0.217 46 A C 2.421 179.984 177.584 -0.034 0.000 1.181 46 A CA 3.287 55.325 52.037 0.002 0.000 0.623 46 A CB -0.417 18.596 19.000 0.022 0.000 0.818 46 A HN 0.515 9.227 8.150 0.019 -0.550 0.443 47 N N -0.894 117.775 118.700 -0.052 0.000 2.149 47 N HA -0.287 4.324 4.740 -0.216 0.000 0.188 47 N C 2.408 177.863 175.510 -0.092 0.000 1.019 47 N CA 2.787 55.760 53.050 -0.129 0.000 0.857 47 N CB -0.400 38.014 38.487 -0.121 0.000 0.997 47 N HN 0.520 8.682 8.380 -0.022 0.205 0.426 48 L N 1.268 122.477 121.223 -0.023 0.000 1.993 48 L HA -0.250 4.118 4.340 0.046 0.000 0.206 48 L C 0.972 177.850 176.870 0.013 0.000 1.074 48 L CA 3.283 58.140 54.840 0.028 0.000 0.746 48 L CB -0.365 41.734 42.059 0.067 0.000 0.896 48 L HN 0.714 8.722 8.230 -0.009 0.217 0.435 49 Q N -0.336 119.470 119.800 0.011 0.000 2.224 49 Q HA -0.491 3.864 4.340 0.026 0.000 0.213 49 Q C 2.439 178.430 176.000 -0.016 0.000 0.998 49 Q CA 3.405 59.213 55.803 0.008 0.000 0.895 49 Q CB -0.207 28.535 28.738 0.007 0.000 0.926 49 Q HN 0.503 8.678 8.270 0.013 0.104 0.417 50 A N -1.328 121.464 122.820 -0.046 0.000 1.874 50 A HA -0.194 4.095 4.320 -0.052 0.000 0.214 50 A C 1.747 179.266 177.584 -0.107 0.000 1.189 50 A CA 2.365 54.357 52.037 -0.074 0.000 0.615 50 A CB -0.226 18.711 19.000 -0.105 0.000 0.830 50 A HN -0.170 7.934 8.150 -0.053 0.014 0.443 51 L N -0.687 120.450 121.223 -0.143 0.000 1.971 51 L HA -0.349 3.833 4.340 -0.264 0.000 0.215 51 L C 2.783 179.508 176.870 -0.241 0.000 1.072 51 L CA 3.557 58.250 54.840 -0.245 0.000 0.758 51 L CB -0.105 41.780 42.059 -0.290 0.000 0.889 51 L HN 0.117 8.089 8.230 -0.126 0.182 0.433 52 V N -4.272 115.587 119.914 -0.091 0.000 2.453 52 V HA -0.426 3.730 4.120 0.060 0.000 0.252 52 V C 1.782 177.869 176.094 -0.013 0.000 1.068 52 V CA 3.823 66.141 62.300 0.029 0.000 1.070 52 V CB -1.261 30.644 31.823 0.138 0.000 0.664 52 V HN 0.518 8.590 8.190 -0.015 0.109 0.461 53 A N 0.614 123.413 122.820 -0.035 0.000 1.969 53 A HA -0.106 4.209 4.320 -0.007 0.000 0.218 53 A C 0.980 178.538 177.584 -0.044 0.000 1.169 53 A CA 2.926 54.947 52.037 -0.028 0.000 0.635 53 A CB -0.235 18.748 19.000 -0.028 0.000 0.810 53 A HN -0.142 7.843 8.150 -0.045 0.138 0.445 54 T N -5.088 109.415 114.554 -0.085 0.000 3.223 54 T HA 0.116 4.432 4.350 -0.055 0.000 0.259 54 T C -0.332 174.303 174.700 -0.109 0.000 1.015 54 T CA -1.674 60.374 62.100 -0.088 0.000 0.908 54 T CB 0.297 69.106 68.868 -0.100 0.000 1.054 54 T HN -0.406 7.606 8.240 -0.119 0.157 0.567 55 D N 0.430 120.772 120.400 -0.096 0.000 3.041 55 D HA -0.393 4.247 4.640 -0.000 0.000 0.220 55 D C -0.290 175.871 176.300 -0.232 0.000 1.157 55 D CA 1.209 55.167 54.000 -0.070 0.000 0.876 55 D CB -1.541 39.241 40.800 -0.030 0.000 1.107 55 D HN -0.150 7.983 8.370 -0.068 0.196 0.422 56 G N -5.600 102.875 108.800 -0.541 0.000 2.132 56 G HA2 -0.519 2.425 3.960 -1.623 0.000 0.228 56 G HA3 -0.519 2.055 3.960 -2.309 0.000 0.228 56 G C -1.046 173.459 174.900 -0.658 0.000 1.000 56 G CA 0.027 44.322 45.100 -1.342 0.000 0.693 56 G HN 0.333 8.239 8.290 -0.389 0.150 0.515 57 D N -0.026 120.169 120.400 -0.341 0.000 2.453 57 D HA 0.210 4.770 4.640 -0.133 0.000 0.223 57 D C 0.126 176.322 176.300 -0.173 0.000 1.183 57 D CA -2.332 51.569 54.000 -0.166 0.000 0.933 57 D CB -0.442 40.319 40.800 -0.064 0.000 1.038 57 D HN -0.221 7.822 8.370 -0.289 0.154 0.513 58 I N 5.650 126.078 120.570 -0.236 0.000 2.181 58 I HA -0.632 3.372 4.170 -0.277 0.000 0.247 58 I C 0.672 176.652 176.117 -0.229 0.000 1.081 58 I CA 3.567 64.701 61.300 -0.276 0.000 1.340 58 I CB 0.274 38.088 38.000 -0.310 0.000 1.036 58 I HN -0.261 7.803 8.210 -0.243 0.000 0.417 59 H N -1.488 117.528 119.070 -0.089 0.000 2.265 59 H HA -0.385 4.151 4.556 -0.034 0.000 0.293 59 H C 1.998 177.291 175.328 -0.059 0.000 1.089 59 H CA 4.112 60.127 56.048 -0.054 0.000 1.244 59 H CB -0.781 28.957 29.762 -0.040 0.000 1.355 59 H HN -0.501 7.743 8.280 -0.243 -0.110 0.485 60 A N -2.003 120.852 122.820 0.058 0.000 2.015 60 A HA -0.156 4.433 4.320 0.021 -0.256 0.219 60 A C 1.676 179.230 177.584 -0.050 0.000 1.163 60 A CA 2.348 54.386 52.037 0.002 0.000 0.646 60 A CB -0.818 18.173 19.000 -0.015 0.000 0.806 60 A HN -0.397 8.100 8.150 0.071 -0.304 0.448 61 A N -0.285 122.469 122.820 -0.109 0.000 1.898 61 A HA -0.329 3.904 4.320 -0.145 0.000 0.216 61 A C 1.847 179.306 177.584 -0.209 0.000 1.181 61 A CA 2.692 54.623 52.037 -0.178 0.000 0.620 61 A CB -0.552 18.298 19.000 -0.251 0.000 0.819 61 A HN 0.315 8.142 8.150 -0.118 0.252 0.442 62 I N -0.333 120.123 120.570 -0.190 0.000 2.052 62 I HA -0.737 3.197 4.170 -0.393 0.000 0.235 62 I C 1.644 177.810 176.117 0.082 0.000 1.046 62 I CA 4.535 65.783 61.300 -0.086 0.000 1.308 62 I CB -0.224 37.820 38.000 0.074 0.000 1.031 62 I HN 0.618 8.541 8.210 -0.158 0.192 0.395 63 E N -1.610 118.630 120.200 0.067 0.000 2.108 63 E HA -0.492 3.916 4.350 0.096 0.000 0.203 63 E C 2.764 179.398 176.600 0.057 0.000 1.022 63 E CA 2.864 59.305 56.400 0.069 0.000 0.823 63 E CB -0.706 29.020 29.700 0.043 0.000 0.744 63 E HN -0.653 7.737 8.360 0.050 0.000 0.456 64 M N -2.123 117.486 119.600 0.015 0.000 2.229 64 M HA -0.273 4.217 4.480 0.016 0.000 0.264 64 M C 2.206 178.523 176.300 0.029 0.000 1.063 64 M CA 2.625 57.929 55.300 0.006 0.000 1.114 64 M CB 0.146 32.727 32.600 -0.031 0.000 1.387 64 M HN -0.632 7.586 8.290 -0.012 0.065 0.420 65 L N -3.771 117.472 121.223 0.034 0.000 2.509 65 L HA -0.140 4.258 4.340 0.098 0.000 0.222 65 L C 1.248 178.343 176.870 0.376 0.000 1.123 65 L CA 1.103 56.031 54.840 0.146 0.000 0.856 65 L CB -0.171 41.778 42.059 -0.183 0.000 0.985 65 L HN 0.059 8.034 8.230 -0.022 0.242 0.456 66 L N -4.206 117.183 121.223 0.277 0.000 2.395 66 L HA -0.092 4.362 4.340 0.190 0.000 0.218 66 L C 0.663 177.592 176.870 0.099 0.000 1.130 66 L CA 0.687 55.640 54.840 0.189 0.000 0.826 66 L CB 0.573 42.721 42.059 0.149 0.000 0.941 66 L HN -0.001 8.082 8.230 0.197 0.265 0.451 67 G N -2.982 105.871 108.800 0.088 0.000 2.186 67 G HA2 -0.237 3.754 3.960 0.052 0.000 0.130 67 G HA3 -0.237 3.750 3.960 0.045 0.000 0.130 67 G C -0.875 174.048 174.900 0.039 0.000 1.031 67 G CA -0.489 44.644 45.100 0.054 0.000 0.697 67 G HN -0.847 7.350 8.290 0.097 0.151 0.494 68 A N 0.483 123.327 122.820 0.040 0.000 3.232 68 A HA 0.371 4.706 4.320 0.024 0.000 0.312 68 A C 0.098 177.694 177.584 0.019 0.000 1.185 68 A CA -1.658 50.395 52.037 0.027 0.000 1.011 68 A CB -0.643 18.375 19.000 0.029 0.000 1.096 68 A HN -0.453 7.726 8.150 0.049 0.000 0.543 69 S N 2.568 118.279 115.700 0.018 0.000 2.349 69 S HA -0.272 4.204 4.470 0.011 0.000 0.216 69 S C 0.961 175.566 174.600 0.009 0.000 1.033 69 S CA 2.362 60.569 58.200 0.012 0.000 1.021 69 S CB 0.247 63.454 63.200 0.012 0.000 0.968 69 S HN 0.099 8.378 8.310 0.020 0.042 0.426 70 G N 1.028 109.834 108.800 0.009 0.000 2.780 70 G HA2 -0.209 3.755 3.960 0.007 0.000 0.237 70 G HA3 -0.209 3.754 3.960 0.006 0.000 0.237 70 G C -2.330 172.574 174.900 0.006 0.000 1.965 70 G CA -0.494 44.610 45.100 0.007 0.000 1.577 70 G HN 0.177 8.473 8.290 0.010 0.000 0.543 71 P HA 0.338 4.761 4.420 0.005 0.000 0.277 71 P C -1.060 176.244 177.300 0.006 0.000 1.240 71 P CA -0.326 62.777 63.100 0.005 0.000 0.798 71 P CB 1.348 33.051 31.700 0.004 0.000 0.979 72 S N 0.052 115.756 115.700 0.005 0.000 2.569 72 S HA 0.163 4.636 4.470 0.006 0.000 0.280 72 S C -0.845 173.758 174.600 0.005 0.000 1.111 72 S CA -0.665 57.538 58.200 0.006 0.000 0.887 72 S CB 0.741 63.944 63.200 0.006 0.000 1.095 72 S HN 0.012 8.324 8.310 0.005 0.000 0.476 73 S N 2.510 118.213 115.700 0.005 0.000 5.037 73 S HA 0.157 4.630 4.470 0.004 0.000 0.158 73 S C 0.012 174.615 174.600 0.005 0.000 1.095 73 S CA -0.024 58.178 58.200 0.004 0.000 1.338 73 S CB 1.813 65.016 63.200 0.004 0.000 1.762 73 S HN 0.654 8.968 8.310 0.005 0.000 0.498 74 G N 0.000 108.803 108.800 0.005 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 74 G CA 0.000 45.103 45.100 0.005 0.000 0.000 74 G HN 0.000 8.293 8.290 0.005 0.000 0.000