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 2yse_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLDS ELELPAGWEK IEDPVYGIYY VDHINRKTQY ENPVLEAKRK DATA SEQUENCE KQLESGPSSG 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 3.889 3.960 -0.118 0.000 0.244 1 G C 0.000 174.845 174.900 -0.092 0.000 0.946 1 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 2 S N 1.492 117.126 115.700 -0.110 0.000 2.438 2 S HA 0.144 4.581 4.470 -0.054 0.000 0.293 2 S C -0.171 174.396 174.600 -0.056 0.000 1.141 2 S CA -0.254 57.902 58.200 -0.074 0.000 1.080 2 S CB 1.183 64.341 63.200 -0.069 0.000 0.978 2 S HN 0.016 8.234 8.310 -0.152 0.000 0.479 3 S N 5.636 121.324 115.700 -0.021 0.000 2.430 3 S HA 0.080 4.574 4.470 0.041 0.000 0.289 3 S C 0.326 174.942 174.600 0.026 0.000 1.143 3 S CA -0.110 58.100 58.200 0.016 0.000 1.067 3 S CB 0.690 63.898 63.200 0.013 0.000 0.964 3 S HN 0.238 8.534 8.310 -0.024 0.000 0.485 4 G N 2.343 111.176 108.800 0.056 0.000 2.400 4 G HA2 0.246 4.225 3.960 0.032 0.000 0.301 4 G HA3 0.246 4.246 3.960 0.066 0.000 0.301 4 G C -0.506 174.421 174.900 0.045 0.000 1.154 4 G CA -0.520 44.610 45.100 0.050 0.000 0.852 4 G HN 0.309 8.654 8.290 0.091 0.000 0.511 5 S N 0.453 116.172 115.700 0.031 0.000 2.345 5 S HA -0.088 4.396 4.470 0.024 0.000 0.219 5 S C 0.470 175.087 174.600 0.027 0.000 1.031 5 S CA 0.941 59.156 58.200 0.025 0.000 0.984 5 S CB 0.027 63.237 63.200 0.018 0.000 0.874 5 S HN 0.179 8.506 8.310 0.027 0.000 0.451 6 S N 0.623 116.340 115.700 0.028 0.000 2.475 6 S HA 0.087 4.570 4.470 0.021 0.000 0.281 6 S C -0.650 173.970 174.600 0.034 0.000 1.198 6 S CA -0.443 57.772 58.200 0.026 0.000 1.063 6 S CB 0.486 63.699 63.200 0.022 0.000 0.972 6 S HN -0.438 7.889 8.310 0.028 0.000 0.486 7 G N 3.017 111.833 108.800 0.027 0.000 4.713 7 G HA2 0.237 4.219 3.960 0.038 0.000 0.318 7 G HA3 0.237 4.208 3.960 0.019 0.000 0.318 7 G C -0.682 174.226 174.900 0.014 0.000 1.435 7 G CA 0.064 45.178 45.100 0.025 0.000 0.965 7 G HN 0.127 8.429 8.290 0.020 0.000 0.542 8 L N -1.701 119.534 121.223 0.019 0.000 2.777 8 L HA 0.294 4.641 4.340 0.011 0.000 0.244 8 L C -1.235 175.649 176.870 0.024 0.000 1.235 8 L CA -0.627 54.223 54.840 0.016 0.000 1.062 8 L CB -0.051 42.017 42.059 0.015 0.000 1.340 8 L HN -0.310 7.935 8.230 0.025 0.000 0.439 9 D N -1.034 119.384 120.400 0.030 0.000 2.175 9 D HA 0.155 4.836 4.640 0.069 0.000 0.248 9 D C -1.040 175.316 176.300 0.094 0.000 1.047 9 D CA -0.454 53.586 54.000 0.066 0.000 0.883 9 D CB 0.895 41.738 40.800 0.072 0.000 1.180 9 D HN -0.435 7.815 8.370 0.016 0.129 0.438 10 S N 0.199 116.005 115.700 0.177 0.000 2.672 10 S HA 0.105 4.736 4.470 0.269 0.000 0.271 10 S C -0.489 174.208 174.600 0.161 0.000 1.171 10 S CA -0.980 57.346 58.200 0.211 0.000 0.817 10 S CB 2.498 65.743 63.200 0.075 0.000 1.150 10 S HN -0.343 8.055 8.310 0.148 0.000 0.478 11 E N -2.138 118.134 120.200 0.120 0.000 2.136 11 E HA -0.364 3.703 4.350 -0.472 0.000 0.208 11 E C 0.279 176.704 176.600 -0.292 0.000 1.035 11 E CA 1.887 58.179 56.400 -0.180 0.000 0.838 11 E CB -0.118 29.552 29.700 -0.050 0.000 0.748 11 E HN 0.142 8.616 8.360 0.191 0.000 0.459 12 L N -4.403 116.733 121.223 -0.146 0.000 3.608 12 L HA -0.307 3.980 4.340 -0.089 0.000 0.422 12 L C -1.323 175.454 176.870 -0.155 0.000 1.260 12 L CA 0.207 54.962 54.840 -0.142 0.000 0.889 12 L CB -1.207 40.749 42.059 -0.171 0.000 1.821 12 L HN -0.461 7.724 8.230 -0.075 0.000 0.884 13 E N -6.589 113.539 120.200 -0.121 0.000 2.287 13 E HA -0.440 3.870 4.350 -0.067 0.000 0.229 13 E C -0.901 175.615 176.600 -0.140 0.000 1.194 13 E CA 0.269 56.610 56.400 -0.098 0.000 0.704 13 E CB -1.002 28.653 29.700 -0.075 0.000 1.216 13 E HN -0.138 8.163 8.360 -0.097 0.000 0.381 14 L N -2.169 118.943 121.223 -0.185 0.000 2.516 14 L HA -0.155 3.919 4.340 -0.443 0.000 0.288 14 L C -0.069 176.760 176.870 -0.069 0.000 1.246 14 L CA 0.018 54.703 54.840 -0.259 0.000 0.844 14 L CB -0.318 41.608 42.059 -0.222 0.000 1.106 14 L HN -0.157 7.972 8.230 -0.167 0.000 0.509 15 P HA -0.081 4.365 4.420 0.044 0.000 0.196 15 P C -1.477 175.939 177.300 0.193 0.000 1.105 15 P CA 0.473 63.636 63.100 0.106 0.000 0.866 15 P CB 0.398 32.190 31.700 0.152 0.000 0.706 16 A N -1.518 121.486 122.820 0.308 0.000 2.459 16 A HA 0.132 4.550 4.320 0.164 0.000 0.296 16 A C -0.858 176.783 177.584 0.096 0.000 1.039 16 A CA 0.006 52.153 52.037 0.184 0.000 0.698 16 A CB 1.330 20.387 19.000 0.095 0.000 1.261 16 A HN -0.240 8.169 8.150 0.431 0.000 0.405 17 G N 1.526 110.342 108.800 0.027 0.000 2.171 17 G HA2 -0.264 3.679 3.960 -0.027 0.000 0.238 17 G HA3 -0.264 3.552 3.960 -0.239 0.000 0.238 17 G C -1.508 173.179 174.900 -0.355 0.000 1.039 17 G CA -0.091 44.922 45.100 -0.144 0.000 0.759 17 G HN 0.198 8.539 8.290 0.085 0.000 0.501 18 W N -1.966 119.340 121.300 0.011 0.000 2.702 18 W HA 0.386 5.156 4.660 -0.022 -0.124 0.331 18 W C -1.187 175.343 176.519 0.018 0.000 1.049 18 W CA -1.395 55.943 57.345 -0.011 0.000 1.230 18 W CB 2.666 32.089 29.460 -0.061 0.000 1.408 18 W HN -0.425 7.887 8.180 0.221 0.000 0.492 19 E N 3.225 123.580 120.200 0.259 0.000 2.265 19 E HA 0.305 4.761 4.350 0.176 0.000 0.262 19 E C -1.650 175.055 176.600 0.175 0.000 0.889 19 E CA -1.426 55.079 56.400 0.175 0.000 0.789 19 E CB 3.707 33.480 29.700 0.122 0.000 1.221 19 E HN -0.053 8.471 8.360 0.272 0.000 0.414 20 K N 8.011 128.515 120.400 0.174 0.000 2.292 20 K HA -0.072 4.448 4.320 0.148 -0.112 0.290 20 K C -1.041 175.479 176.600 -0.133 0.000 1.083 20 K CA 0.349 56.698 56.287 0.104 0.000 0.918 20 K CB -0.060 32.548 32.500 0.179 0.000 1.089 20 K HN 0.432 8.777 8.250 0.159 0.000 0.473 21 I N 9.135 129.468 120.570 -0.395 0.000 2.339 21 I HA 0.088 4.086 4.170 -0.287 0.000 0.290 21 I C -1.580 174.215 176.117 -0.536 0.000 0.994 21 I CA -1.028 59.965 61.300 -0.512 0.000 1.191 21 I CB 2.103 39.634 38.000 -0.781 0.000 1.343 21 I HN 0.931 8.724 8.210 -0.521 0.105 0.458 22 E N 7.669 127.706 120.200 -0.271 0.000 2.115 22 E HA 0.067 4.402 4.350 -0.194 -0.101 0.282 22 E C -1.629 174.926 176.600 -0.074 0.000 0.987 22 E CA -0.405 55.897 56.400 -0.164 0.000 0.797 22 E CB 0.987 30.629 29.700 -0.096 0.000 1.086 22 E HN 0.406 8.646 8.360 -0.200 0.000 0.397 23 D N 5.044 125.454 120.400 0.016 0.000 2.457 23 D HA 0.392 5.085 4.640 0.089 0.000 0.240 23 D C -1.145 175.239 176.300 0.140 0.000 1.041 23 D CA -2.975 51.105 54.000 0.133 0.000 0.861 23 D CB 3.005 43.997 40.800 0.321 0.000 1.394 23 D HN 0.186 8.404 8.370 0.014 0.160 0.473 24 P HA -0.024 4.435 4.420 0.065 0.000 0.219 24 P C -0.956 176.400 177.300 0.093 0.000 1.150 24 P CA 1.928 65.083 63.100 0.090 0.000 0.814 24 P CB 0.326 32.070 31.700 0.074 0.000 0.787 25 V N -2.442 117.552 119.914 0.134 0.000 2.690 25 V HA -0.075 4.044 4.120 -0.002 0.000 0.240 25 V C 1.064 177.153 176.094 -0.009 0.000 1.078 25 V CA 1.328 63.639 62.300 0.020 0.000 1.102 25 V CB -0.028 31.748 31.823 -0.078 0.000 0.800 25 V HN -0.301 8.022 8.190 0.223 0.000 0.479 26 Y N -2.539 117.822 120.300 0.103 0.000 2.337 26 Y HA -0.160 4.450 4.550 0.099 0.000 0.293 26 Y C 0.813 176.834 175.900 0.201 0.000 1.123 26 Y CA 0.886 59.068 58.100 0.138 0.000 1.201 26 Y CB 0.142 38.697 38.460 0.158 0.000 1.011 26 Y HN -0.416 8.203 8.280 0.565 0.000 0.545 27 G N -1.762 107.222 108.800 0.307 0.000 2.615 27 G HA2 -0.291 3.848 3.960 0.098 0.000 0.218 27 G HA3 -0.291 3.754 3.960 0.143 0.000 0.218 27 G C -1.506 173.436 174.900 0.070 0.000 1.339 27 G CA -0.659 44.534 45.100 0.155 0.000 0.884 27 G HN -0.944 7.414 8.290 0.306 0.116 0.559 28 I N 2.757 123.246 120.570 -0.134 0.000 2.312 28 I HA 0.473 4.702 4.170 -0.323 -0.252 0.291 28 I C -0.407 175.396 176.117 -0.523 0.000 1.031 28 I CA -0.464 60.647 61.300 -0.315 0.000 1.293 28 I CB -0.035 37.793 38.000 -0.287 0.000 1.403 28 I HN 0.017 8.141 8.210 -0.144 0.000 0.484 29 Y N 3.666 123.644 120.300 -0.536 0.000 2.534 29 Y HA 0.465 4.460 4.550 -0.926 0.000 0.345 29 Y C -2.690 172.944 175.900 -0.444 0.000 1.031 29 Y CA -2.912 54.821 58.100 -0.612 0.000 1.022 29 Y CB 2.081 40.361 38.460 -0.300 0.000 1.292 29 Y HN 0.606 8.382 8.280 -0.840 0.000 0.459 30 Y N -0.634 119.761 120.300 0.159 0.000 2.326 30 Y HA 0.537 5.374 4.550 0.066 -0.248 0.337 30 Y C -0.846 175.221 175.900 0.279 0.000 1.023 30 Y CA -1.409 56.814 58.100 0.206 0.000 1.143 30 Y CB 0.505 39.166 38.460 0.336 0.000 1.183 30 Y HN -0.019 8.112 8.280 -0.249 0.000 0.485 31 V N 3.393 123.447 119.914 0.234 0.000 2.435 31 V HA 0.269 4.577 4.120 0.094 -0.132 0.290 31 V C -1.422 174.497 176.094 -0.291 0.000 1.030 31 V CA -1.863 60.443 62.300 0.010 0.000 0.881 31 V CB 3.478 35.264 31.823 -0.061 0.000 0.983 31 V HN 0.410 8.701 8.190 0.169 0.000 0.445 32 D N 10.204 130.371 120.400 -0.389 0.000 2.317 32 D HA 0.471 4.951 4.640 -0.692 -0.255 0.234 32 D C -0.310 175.739 176.300 -0.418 0.000 1.112 32 D CA -0.619 53.032 54.000 -0.581 0.000 0.840 32 D CB 0.676 41.060 40.800 -0.693 0.000 1.078 32 D HN 0.220 8.444 8.370 -0.244 0.000 0.486 33 H N 3.717 122.677 119.070 -0.184 0.000 2.536 33 H HA 0.049 4.556 4.556 -0.083 0.000 0.276 33 H C -0.048 175.211 175.328 -0.115 0.000 1.019 33 H CA 1.244 57.226 56.048 -0.111 0.000 1.159 33 H CB -0.382 29.334 29.762 -0.077 0.000 1.373 33 H HN -0.040 8.031 8.280 -0.349 0.000 0.584 34 I N -3.217 117.298 120.570 -0.091 0.000 3.971 34 I HA -0.127 4.020 4.170 -0.039 0.000 0.303 34 I C 0.232 176.297 176.117 -0.088 0.000 1.233 34 I CA 1.167 62.417 61.300 -0.084 0.000 1.346 34 I CB 1.007 38.937 38.000 -0.117 0.000 1.273 34 I HN -0.176 7.800 8.210 -0.201 0.113 0.448 35 N N -0.732 117.888 118.700 -0.133 0.000 2.200 35 N HA 0.121 4.823 4.740 -0.063 0.000 0.224 35 N C -0.852 174.611 175.510 -0.078 0.000 1.179 35 N CA -0.147 52.845 53.050 -0.096 0.000 0.877 35 N CB 0.885 39.308 38.487 -0.106 0.000 1.072 35 N HN -0.310 7.949 8.380 -0.202 0.000 0.519 36 R N -2.894 117.558 120.500 -0.080 0.000 3.184 36 R HA -0.456 3.949 4.340 -0.058 -0.100 0.242 36 R C -1.356 174.916 176.300 -0.047 0.000 0.907 36 R CA 0.949 57.018 56.100 -0.052 0.000 0.618 36 R CB -3.167 27.122 30.300 -0.019 0.000 1.016 36 R HN -0.403 7.748 8.270 -0.089 0.065 0.469 37 K N -2.102 118.254 120.400 -0.073 0.000 2.435 37 K HA 0.275 4.592 4.320 -0.004 0.000 0.251 37 K C -1.617 174.990 176.600 0.012 0.000 0.954 37 K CA -1.511 54.762 56.287 -0.023 0.000 0.820 37 K CB 3.122 35.615 32.500 -0.011 0.000 1.292 37 K HN -0.677 7.498 8.250 -0.131 -0.003 0.436 38 T N 0.350 114.948 114.554 0.073 0.000 2.991 38 T HA 0.643 5.300 4.350 0.221 -0.174 0.303 38 T C -0.911 173.901 174.700 0.188 0.000 1.015 38 T CA -1.106 61.085 62.100 0.152 0.000 1.007 38 T CB 1.549 70.476 68.868 0.099 0.000 1.034 38 T HN 0.097 8.371 8.240 0.058 0.000 0.446 39 Q N 3.816 123.793 119.800 0.295 0.000 2.511 39 Q HA 0.363 4.871 4.340 0.280 0.000 0.289 39 Q C -1.145 175.092 176.000 0.395 0.000 1.021 39 Q CA -1.301 54.690 55.803 0.313 0.000 0.785 39 Q CB 1.999 30.894 28.738 0.262 0.000 1.472 39 Q HN 0.176 8.672 8.270 0.376 0.000 0.411 40 Y N 0.248 120.623 120.300 0.124 0.000 2.206 40 Y HA -0.158 4.424 4.550 0.053 0.000 0.292 40 Y C 1.000 176.997 175.900 0.162 0.000 1.123 40 Y CA 0.698 58.856 58.100 0.098 0.000 1.142 40 Y CB 0.632 39.126 38.460 0.057 0.000 1.006 40 Y HN 0.343 8.907 8.280 0.473 0.000 0.518 41 E N 0.640 121.022 120.200 0.303 0.000 2.491 41 E HA -0.257 4.202 4.350 0.182 0.000 0.250 41 E C -0.550 176.161 176.600 0.184 0.000 1.061 41 E CA 0.211 56.732 56.400 0.202 0.000 0.942 41 E CB -0.076 29.706 29.700 0.137 0.000 0.957 41 E HN -0.325 8.213 8.360 0.296 0.000 0.480 42 N N 7.233 126.020 118.700 0.145 0.000 2.458 42 N HA -0.049 4.592 4.740 -0.166 0.000 0.258 42 N C 0.181 175.520 175.510 -0.284 0.000 1.219 42 N CA -1.153 51.826 53.050 -0.117 0.000 0.902 42 N CB 0.991 39.365 38.487 -0.187 0.000 1.076 42 N HN -0.019 8.459 8.380 0.162 0.000 0.455 43 P HA -0.084 4.182 4.420 -0.257 0.000 0.215 43 P C 0.952 178.013 177.300 -0.399 0.000 1.157 43 P CA 2.113 64.885 63.100 -0.546 0.000 0.859 43 P CB 0.418 31.399 31.700 -1.198 0.000 0.786 44 V N -0.877 118.736 119.914 -0.502 0.000 2.380 44 V HA -0.495 3.463 4.120 -0.269 0.000 0.251 44 V C 2.145 178.122 176.094 -0.194 0.000 1.063 44 V CA 3.650 65.760 62.300 -0.317 0.000 1.055 44 V CB -1.160 30.470 31.823 -0.322 0.000 0.657 44 V HN 0.253 8.008 8.190 -0.724 0.000 0.455 45 L N -2.181 118.933 121.223 -0.181 0.000 2.044 45 L HA -0.364 3.923 4.340 -0.088 0.000 0.205 45 L C 2.012 178.838 176.870 -0.073 0.000 1.075 45 L CA 2.910 57.688 54.840 -0.102 0.000 0.747 45 L CB -0.551 41.463 42.059 -0.075 0.000 0.903 45 L HN -0.764 7.311 8.230 -0.236 0.013 0.435 46 E N -0.480 119.676 120.200 -0.074 0.000 2.012 46 E HA -0.466 3.872 4.350 -0.019 0.000 0.197 46 E C 2.089 178.670 176.600 -0.032 0.000 1.007 46 E CA 3.407 59.785 56.400 -0.036 0.000 0.816 46 E CB -0.123 29.565 29.700 -0.019 0.000 0.762 46 E HN -0.587 7.710 8.360 -0.105 0.000 0.451 47 A N -0.747 122.047 122.820 -0.044 0.000 1.859 47 A HA -0.366 3.949 4.320 -0.007 0.000 0.217 47 A C 1.938 179.505 177.584 -0.030 0.000 1.198 47 A CA 3.324 55.344 52.037 -0.028 0.000 0.629 47 A CB -0.753 18.227 19.000 -0.032 0.000 0.830 47 A HN 0.216 8.324 8.150 -0.070 0.000 0.446 48 K N -3.105 117.267 120.400 -0.047 0.000 2.360 48 K HA -0.294 4.008 4.320 -0.031 0.000 0.201 48 K C 2.246 178.829 176.600 -0.028 0.000 1.046 48 K CA 2.571 58.834 56.287 -0.039 0.000 0.945 48 K CB -0.310 32.158 32.500 -0.053 0.000 0.750 48 K HN -0.348 7.861 8.250 -0.069 0.000 0.464 49 R N -0.225 120.260 120.500 -0.026 0.000 2.090 49 R HA -0.117 4.213 4.340 -0.016 0.000 0.219 49 R C 1.304 177.598 176.300 -0.009 0.000 1.100 49 R CA 2.489 58.579 56.100 -0.017 0.000 0.991 49 R CB 0.407 30.698 30.300 -0.015 0.000 0.893 49 R HN -0.201 7.850 8.270 -0.032 0.200 0.443 50 K N -4.064 116.332 120.400 -0.007 0.000 2.393 50 K HA 0.069 4.389 4.320 0.000 0.000 0.193 50 K C 1.127 177.727 176.600 -0.001 0.000 1.026 50 K CA 1.449 57.736 56.287 -0.000 0.000 1.064 50 K CB 0.464 32.968 32.500 0.005 0.000 0.833 50 K HN 0.022 8.083 8.250 -0.010 0.183 0.521 51 K N 0.741 121.138 120.400 -0.005 0.000 2.244 51 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 51 K C 0.750 177.347 176.600 -0.005 0.000 1.052 51 K CA 1.391 57.675 56.287 -0.004 0.000 0.980 51 K CB 0.605 33.101 32.500 -0.007 0.000 0.838 51 K HN 0.066 8.252 8.250 -0.009 0.059 0.481 52 Q N -2.689 117.106 119.800 -0.008 0.000 2.297 52 Q HA -0.208 4.127 4.340 -0.008 0.000 0.208 52 Q C 0.637 176.634 176.000 -0.005 0.000 0.981 52 Q CA 1.420 57.218 55.803 -0.008 0.000 0.876 52 Q CB -0.465 28.267 28.738 -0.010 0.000 0.921 52 Q HN -0.738 7.526 8.270 -0.011 0.000 0.446 53 L N 0.347 121.568 121.223 -0.003 0.000 2.700 53 L HA -0.238 4.101 4.340 -0.001 0.000 0.276 53 L C 0.182 177.052 176.870 -0.001 0.000 1.200 53 L CA 0.914 55.753 54.840 -0.001 0.000 0.951 53 L CB -0.272 41.787 42.059 0.000 0.000 1.226 53 L HN -0.127 8.049 8.230 -0.003 0.051 0.489 54 E N 2.900 123.099 120.200 -0.001 0.000 2.127 54 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 54 E C 0.537 177.138 176.600 0.000 0.000 0.964 54 E CA 0.812 57.212 56.400 -0.001 0.000 0.832 54 E CB 0.681 30.380 29.700 -0.001 0.000 0.790 54 E HN 0.134 8.493 8.360 -0.001 0.000 0.465 55 S N -0.571 115.129 115.700 0.000 0.000 2.542 55 S HA 0.200 4.671 4.470 0.001 0.000 0.293 55 S C -0.897 173.704 174.600 0.001 0.000 1.089 55 S CA -0.714 57.486 58.200 0.001 0.000 0.961 55 S CB 0.462 63.663 63.200 0.001 0.000 1.062 55 S HN -0.418 7.893 8.310 0.000 0.000 0.483 56 G N 1.142 109.943 108.800 0.002 0.000 2.488 56 G HA2 0.151 4.112 3.960 0.002 0.000 0.301 56 G HA3 0.151 4.113 3.960 0.003 0.000 0.301 56 G C -2.868 172.034 174.900 0.003 0.000 1.339 56 G CA -0.474 44.628 45.100 0.002 0.000 0.803 56 G HN -0.127 8.164 8.290 0.002 0.000 0.482 57 P HA 0.131 4.552 4.420 0.003 0.000 0.270 57 P C -0.990 176.312 177.300 0.003 0.000 1.242 57 P CA -0.068 63.034 63.100 0.003 0.000 0.768 57 P CB 0.459 32.161 31.700 0.003 0.000 0.820 58 S N 3.839 119.541 115.700 0.003 0.000 2.513 58 S HA 0.119 4.592 4.470 0.004 0.000 0.276 58 S C 0.153 174.755 174.600 0.004 0.000 1.254 58 S CA 0.338 58.540 58.200 0.003 0.000 1.053 58 S CB 0.959 64.160 63.200 0.003 0.000 0.958 58 S HN 0.305 8.617 8.310 0.003 0.000 0.491 59 S N 3.797 119.499 115.700 0.004 0.000 3.056 59 S HA 0.094 4.566 4.470 0.004 0.000 0.255 59 S C -0.558 174.044 174.600 0.004 0.000 1.079 59 S CA 0.320 58.523 58.200 0.004 0.000 0.810 59 S CB 0.672 63.874 63.200 0.004 0.000 0.810 59 S HN 0.525 8.837 8.310 0.004 0.000 0.477 60 G N 0.000 108.803 108.800 0.004 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 60 G CA 0.000 45.103 45.100 0.004 0.000 0.502 60 G HN 0.000 8.293 8.290 0.005 0.000 0.925