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 1ps2_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAQTETcTVA PRERQNcGFP GVTPSQcANK GccFDDTVRG VPWcFYPNTI DATA SEQUENCE DVPPEEESEF 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 E HA 0.000 4.355 4.350 0.008 0.000 0.291 1 E C 0.000 176.606 176.600 0.011 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 A N 0.488 123.315 122.820 0.013 0.000 2.586 2 A HA 0.121 4.449 4.320 0.014 0.000 0.290 2 A C -1.707 175.887 177.584 0.016 0.000 1.086 2 A CA -0.080 51.966 52.037 0.015 0.000 0.665 2 A CB 1.088 20.100 19.000 0.019 0.000 1.279 2 A HN 0.093 8.251 8.150 0.012 0.000 0.423 3 Q N -1.501 118.309 119.800 0.017 0.000 2.333 3 Q HA 0.297 4.647 4.340 0.017 0.000 0.266 3 Q C 0.024 176.036 176.000 0.020 0.000 1.053 3 Q CA -0.540 55.273 55.803 0.017 0.000 0.890 3 Q CB 1.411 30.158 28.738 0.015 0.000 1.337 3 Q HN 0.198 8.478 8.270 0.017 0.000 0.474 4 T N -0.506 114.061 114.554 0.021 0.000 2.893 4 T HA 0.275 4.639 4.350 0.023 0.000 0.293 4 T C -0.647 174.067 174.700 0.024 0.000 1.027 4 T CA -0.726 61.388 62.100 0.023 0.000 0.988 4 T CB 2.393 71.276 68.868 0.025 0.000 1.043 4 T HN 0.417 8.669 8.240 0.020 0.000 0.461 5 E N 3.455 123.668 120.200 0.022 0.000 2.313 5 E HA 0.099 4.462 4.350 0.022 0.000 0.276 5 E C -0.974 175.645 176.600 0.031 0.000 1.031 5 E CA 0.286 56.699 56.400 0.022 0.000 0.857 5 E CB 0.879 30.588 29.700 0.015 0.000 1.040 5 E HN 0.319 8.692 8.360 0.021 0.000 0.408 6 T N 3.149 117.728 114.554 0.041 0.000 3.109 6 T HA 0.234 4.618 4.350 0.058 0.000 0.311 6 T C -1.019 173.737 174.700 0.093 0.000 1.011 6 T CA -0.142 61.994 62.100 0.061 0.000 1.026 6 T CB 2.311 71.214 68.868 0.059 0.000 1.047 6 T HN 0.185 8.448 8.240 0.038 0.000 0.448 7 c N 3.001 121.678 118.600 0.128 0.000 3.230 7 c HA 0.235 4.946 4.570 0.235 0.000 0.300 7 c C -0.303 174.016 174.090 0.381 0.000 1.292 7 c CA -0.114 56.364 56.329 0.248 0.000 1.707 7 c CB 0.423 43.031 42.510 0.163 0.000 2.181 7 c HN 0.664 8.959 8.230 0.110 0.000 0.655 8 T N 4.247 118.917 114.554 0.194 0.000 2.840 8 T HA -0.042 4.365 4.350 0.094 0.000 0.276 8 T C -1.307 173.436 174.700 0.072 0.000 0.912 8 T CA 1.919 64.085 62.100 0.109 0.000 1.116 8 T CB -0.948 67.958 68.868 0.063 0.000 0.895 8 T HN -0.430 7.897 8.240 0.144 0.000 0.570 9 V N 7.673 127.599 119.914 0.020 0.000 3.103 9 V HA 0.191 4.327 4.120 0.027 0.000 0.318 9 V C -1.162 174.886 176.094 -0.076 0.000 1.114 9 V CA -2.874 59.424 62.300 -0.002 0.000 1.020 9 V CB 3.291 35.142 31.823 0.047 0.000 1.085 9 V HN -0.419 7.738 8.190 -0.054 0.000 0.446 10 A N 2.526 125.316 122.820 -0.050 0.000 2.491 10 A HA 0.136 4.421 4.320 -0.058 0.000 0.261 10 A C -1.088 176.435 177.584 -0.101 0.000 1.101 10 A CA -1.225 50.775 52.037 -0.061 0.000 0.772 10 A CB -1.549 17.431 19.000 -0.033 0.000 1.043 10 A HN 0.299 8.436 8.150 -0.021 0.000 0.501 11 P HA -0.307 3.984 4.420 -0.215 0.000 0.219 11 P C 1.224 178.454 177.300 -0.116 0.000 1.158 11 P CA 2.011 65.024 63.100 -0.145 0.000 0.895 11 P CB 0.406 32.045 31.700 -0.102 0.000 0.792 12 R N -3.439 117.016 120.500 -0.075 0.000 2.093 12 R HA -0.175 4.130 4.340 -0.057 0.000 0.224 12 R C 1.947 178.222 176.300 -0.042 0.000 1.101 12 R CA 2.281 58.349 56.100 -0.054 0.000 0.979 12 R CB -0.311 29.967 30.300 -0.037 0.000 0.877 12 R HN -0.002 8.223 8.270 -0.065 0.006 0.441 13 E N -1.346 118.831 120.200 -0.038 0.000 2.330 13 E HA -0.066 4.281 4.350 -0.005 0.000 0.210 13 E C -1.083 175.511 176.600 -0.010 0.000 1.256 13 E CA -0.426 55.965 56.400 -0.015 0.000 1.346 13 E CB -1.133 28.563 29.700 -0.007 0.000 1.308 13 E HN -0.405 7.849 8.360 -0.045 0.079 0.441 14 R N -1.356 119.122 120.500 -0.036 0.000 2.540 14 R HA 0.137 4.490 4.340 0.022 0.000 0.287 14 R C -0.758 175.585 176.300 0.072 0.000 0.980 14 R CA -0.801 55.283 56.100 -0.027 0.000 0.966 14 R CB 1.488 31.658 30.300 -0.216 0.000 1.106 14 R HN -0.664 7.456 8.270 -0.051 0.120 0.480 15 Q N 1.037 120.962 119.800 0.208 0.000 2.296 15 Q HA 0.059 4.504 4.340 0.174 0.000 0.257 15 Q C -0.733 175.433 176.000 0.276 0.000 0.942 15 Q CA -0.719 55.242 55.803 0.263 0.000 0.939 15 Q CB 1.018 29.984 28.738 0.380 0.000 1.198 15 Q HN 0.232 8.683 8.270 0.301 0.000 0.429 16 N N 2.618 121.420 118.700 0.170 0.000 2.440 16 N HA -0.225 4.546 4.740 0.052 0.000 0.265 16 N C -0.325 175.222 175.510 0.063 0.000 1.239 16 N CA 1.326 54.430 53.050 0.089 0.000 0.909 16 N CB 0.249 38.771 38.487 0.058 0.000 1.066 16 N HN 0.433 8.897 8.380 0.140 0.000 0.474 17 c N 6.763 125.255 118.600 -0.180 0.000 2.634 17 c HA 0.087 4.231 4.570 -0.710 0.000 0.268 17 c C -1.746 172.208 174.090 -0.226 0.000 1.322 17 c CA -0.878 55.120 56.329 -0.551 0.000 1.737 17 c CB 0.251 42.217 42.510 -0.907 0.000 1.976 17 c HN 0.423 8.583 8.230 -0.117 0.000 0.547 18 G N -1.588 107.126 108.800 -0.143 0.000 2.349 18 G HA2 0.010 3.962 3.960 -0.014 0.000 0.294 18 G HA3 0.010 3.784 3.960 -0.309 0.000 0.294 18 G C -2.593 172.218 174.900 -0.148 0.000 1.380 18 G CA -0.325 44.681 45.100 -0.157 0.000 0.811 18 G HN -1.000 7.187 8.290 -0.116 0.033 0.519 19 F N -2.557 117.393 119.950 0.000 0.000 2.532 19 F HA 0.245 4.738 4.527 -0.057 0.000 0.323 19 F C -0.340 175.446 175.800 -0.024 0.000 1.234 19 F CA -2.913 55.072 58.000 -0.026 0.000 1.323 19 F CB -1.012 37.980 39.000 -0.012 0.000 1.183 19 F HN -0.027 8.216 8.300 -0.096 0.000 0.589 20 P HA 0.011 4.327 4.420 -0.173 0.000 0.222 20 P C 0.031 177.453 177.300 0.203 0.000 1.157 20 P CA 0.668 63.684 63.100 -0.139 0.000 0.816 20 P CB 0.365 31.728 31.700 -0.562 0.000 0.813 21 G N -1.894 107.136 108.800 0.384 0.000 2.564 21 G HA2 -0.142 4.030 3.960 0.352 0.000 0.216 21 G HA3 -0.142 4.077 3.960 0.432 0.000 0.216 21 G C 0.082 175.248 174.900 0.442 0.000 1.124 21 G CA -0.040 45.321 45.100 0.436 0.000 0.764 21 G HN 0.025 8.579 8.290 0.440 0.000 0.550 22 V N -3.031 117.022 119.914 0.231 0.000 3.843 22 V HA -0.105 4.073 4.120 0.097 0.000 0.289 22 V C -1.237 174.925 176.094 0.113 0.000 1.065 22 V CA 0.633 62.929 62.300 -0.007 0.000 1.079 22 V CB 0.320 31.915 31.823 -0.380 0.000 1.192 22 V HN -0.844 7.323 8.190 0.106 0.086 0.464 23 T N -6.092 108.438 114.554 -0.041 0.000 2.896 23 T HA 0.373 4.637 4.350 -0.143 0.000 0.297 23 T C -1.086 173.351 174.700 -0.437 0.000 1.108 23 T CA -3.506 58.492 62.100 -0.169 0.000 1.004 23 T CB 1.339 70.156 68.868 -0.085 0.000 1.159 23 T HN -0.801 7.388 8.240 -0.083 0.000 0.499 24 P HA -0.388 3.269 4.420 -1.273 0.000 0.219 24 P C 1.323 178.393 177.300 -0.383 0.000 1.153 24 P CA 2.950 65.588 63.100 -0.770 0.000 0.865 24 P CB 0.175 31.575 31.700 -0.501 0.000 0.788 25 S N -4.860 110.691 115.700 -0.248 0.000 2.357 25 S HA -0.233 4.157 4.470 -0.133 0.000 0.221 25 S C 2.024 176.548 174.600 -0.126 0.000 1.031 25 S CA 2.615 60.727 58.200 -0.148 0.000 0.982 25 S CB -0.344 62.796 63.200 -0.099 0.000 0.853 25 S HN -0.058 8.080 8.310 -0.241 0.028 0.458 26 Q N 1.671 121.394 119.800 -0.127 0.000 2.050 26 Q HA -0.321 3.981 4.340 -0.063 0.000 0.202 26 Q C 2.200 178.135 176.000 -0.109 0.000 0.980 26 Q CA 2.972 58.717 55.803 -0.097 0.000 0.840 26 Q CB -0.045 28.634 28.738 -0.098 0.000 0.898 26 Q HN -0.337 7.771 8.270 -0.142 0.076 0.424 27 c N -1.947 116.574 118.600 -0.131 0.000 2.432 27 c HA -0.152 4.375 4.570 -0.071 0.000 0.280 27 c C 1.248 175.295 174.090 -0.071 0.000 1.353 27 c CA 1.989 58.281 56.329 -0.062 0.000 1.766 27 c CB -1.689 40.894 42.510 0.122 0.000 1.924 27 c HN -0.192 7.922 8.230 -0.193 0.000 0.509 28 A N -3.063 119.697 122.820 -0.099 0.000 2.218 28 A HA -0.030 4.255 4.320 -0.059 0.000 0.209 28 A C 0.528 178.077 177.584 -0.057 0.000 1.168 28 A CA 1.452 53.444 52.037 -0.074 0.000 0.804 28 A CB -0.715 18.232 19.000 -0.088 0.000 0.834 28 A HN -0.323 7.611 8.150 -0.141 0.132 0.482 29 N N -1.505 117.161 118.700 -0.057 0.000 2.135 29 N HA -0.211 4.509 4.740 -0.033 0.000 0.186 29 N C 1.710 177.206 175.510 -0.024 0.000 1.027 29 N CA 2.685 55.713 53.050 -0.037 0.000 0.849 29 N CB 0.422 38.891 38.487 -0.031 0.000 1.002 29 N HN -0.353 7.779 8.380 -0.071 0.206 0.425 30 K N -2.404 117.981 120.400 -0.026 0.000 2.098 30 K HA 0.059 4.382 4.320 0.005 0.000 0.203 30 K C 0.971 177.567 176.600 -0.007 0.000 1.051 30 K CA 0.766 57.050 56.287 -0.005 0.000 0.957 30 K CB 1.012 33.516 32.500 0.006 0.000 0.738 30 K HN -0.543 7.683 8.250 -0.040 0.000 0.447 31 G N -0.011 108.770 108.800 -0.031 0.000 2.192 31 G HA2 -0.259 3.678 3.960 -0.039 0.000 0.152 31 G HA3 -0.259 3.693 3.960 -0.015 0.000 0.152 31 G C -1.021 173.839 174.900 -0.066 0.000 1.057 31 G CA -0.549 44.530 45.100 -0.034 0.000 0.748 31 G HN -0.595 7.665 8.290 -0.049 0.000 0.488 32 c N 0.360 118.889 118.600 -0.118 0.000 2.401 32 c HA 0.219 4.647 4.570 -0.236 0.000 0.365 32 c C 0.520 174.449 174.090 -0.268 0.000 1.250 32 c CA -0.108 56.075 56.329 -0.244 0.000 2.131 32 c CB 1.349 43.643 42.510 -0.361 0.000 2.445 32 c HN -0.298 7.872 8.230 -0.102 0.000 0.550 33 c N 4.616 122.902 118.600 -0.524 0.000 2.657 33 c HA -0.126 4.313 4.570 -0.219 0.000 0.404 33 c C -0.950 172.959 174.090 -0.302 0.000 1.369 33 c CA 0.835 56.861 56.329 -0.506 0.000 1.665 33 c CB -2.185 39.804 42.510 -0.869 0.000 2.453 33 c HN 0.421 8.248 8.230 -0.672 0.000 0.599 34 F N 6.458 126.349 119.950 -0.097 0.000 2.404 34 F HA 0.227 5.019 4.527 0.136 -0.184 0.345 34 F C -0.974 174.925 175.800 0.166 0.000 1.110 34 F CA -0.164 57.876 58.000 0.067 0.000 1.130 34 F CB 2.319 41.325 39.000 0.011 0.000 1.129 34 F HN 0.255 8.647 8.300 0.154 0.000 0.500 35 D N 7.293 127.460 120.400 -0.388 0.000 2.602 35 D HA 0.215 4.815 4.640 -0.067 0.000 0.245 35 D C -2.056 173.978 176.300 -0.443 0.000 1.325 35 D CA -0.497 53.390 54.000 -0.188 0.000 0.952 35 D CB 2.517 43.362 40.800 0.075 0.000 1.317 35 D HN 0.118 7.957 8.370 -0.667 0.131 0.577 36 D N 2.882 122.969 120.400 -0.522 0.000 2.551 36 D HA 0.157 3.889 4.640 -1.512 0.000 0.294 36 D C -0.970 175.060 176.300 -0.451 0.000 1.201 36 D CA -1.142 52.308 54.000 -0.917 0.000 0.941 36 D CB -0.939 39.284 40.800 -0.963 0.000 0.995 36 D HN 0.217 8.423 8.370 -0.273 0.000 0.502 37 T N -3.068 111.354 114.554 -0.220 0.000 3.026 37 T HA -0.035 4.242 4.350 -0.121 0.000 0.245 37 T C 0.138 174.820 174.700 -0.029 0.000 1.004 37 T CA 0.658 62.696 62.100 -0.104 0.000 1.069 37 T CB 0.868 69.701 68.868 -0.057 0.000 1.005 37 T HN 0.059 8.208 8.240 -0.151 0.000 0.472 38 V N 2.090 122.032 119.914 0.047 0.000 3.096 38 V HA 0.323 4.480 4.120 0.062 0.000 0.319 38 V C -1.140 175.102 176.094 0.246 0.000 1.103 38 V CA -1.739 60.619 62.300 0.096 0.000 1.016 38 V CB 2.164 34.017 31.823 0.050 0.000 1.090 38 V HN -0.498 7.727 8.190 0.059 0.000 0.449 39 R N 0.578 121.185 120.500 0.177 0.000 2.893 39 R HA 0.092 4.658 4.340 0.376 0.000 0.245 39 R C 1.453 177.790 176.300 0.061 0.000 1.192 39 R CA -0.490 55.732 56.100 0.204 0.000 1.077 39 R CB 2.008 32.407 30.300 0.164 0.000 1.253 39 R HN 0.163 8.496 8.270 0.105 0.000 0.505 40 G N 2.413 111.208 108.800 -0.008 0.000 2.458 40 G HA2 -0.280 3.642 3.960 -0.064 0.000 0.237 40 G HA3 -0.280 3.660 3.960 -0.033 0.000 0.237 40 G C -0.581 174.248 174.900 -0.117 0.000 1.113 40 G CA 1.066 46.131 45.100 -0.057 0.000 0.655 40 G HN 0.451 8.738 8.290 -0.005 0.000 0.513 41 V N 0.132 119.972 119.914 -0.122 0.000 3.262 41 V HA 0.439 4.464 4.120 -0.158 0.000 0.313 41 V C -2.412 173.472 176.094 -0.350 0.000 1.070 41 V CA -3.636 58.559 62.300 -0.175 0.000 1.049 41 V CB -0.376 31.373 31.823 -0.123 0.000 1.157 41 V HN -0.636 7.387 8.190 -0.056 0.132 0.454 42 P HA 0.275 4.333 4.420 -0.603 0.000 0.290 42 P C -0.522 176.597 177.300 -0.301 0.000 1.276 42 P CA -0.565 62.297 63.100 -0.396 0.000 0.808 42 P CB 1.044 32.626 31.700 -0.197 0.000 0.966 43 W N 0.385 121.561 121.300 -0.207 0.000 2.525 43 W HA 0.135 4.703 4.660 -0.399 -0.147 0.288 43 W C 0.784 177.108 176.519 -0.325 0.000 1.200 43 W CA -0.189 56.884 57.345 -0.453 0.000 1.349 43 W CB -0.027 28.917 29.460 -0.860 0.000 1.102 43 W HN -0.000 7.842 8.180 -0.563 0.000 0.558 44 c N 1.017 119.655 118.600 0.063 0.000 2.322 44 c HA 0.271 4.948 4.570 0.179 0.000 0.343 44 c C -1.085 173.051 174.090 0.076 0.000 1.190 44 c CA -0.461 55.947 56.329 0.131 0.000 1.704 44 c CB -2.527 40.057 42.510 0.123 0.000 2.293 44 c HN -0.201 8.054 8.230 0.042 0.000 0.523 45 F N 6.314 126.158 119.950 -0.176 0.000 2.675 45 F HA 0.850 5.362 4.527 -0.332 -0.185 0.324 45 F C -2.557 173.083 175.800 -0.266 0.000 1.106 45 F CA -3.849 54.014 58.000 -0.229 0.000 0.970 45 F CB 1.719 40.666 39.000 -0.088 0.000 1.385 45 F HN 0.253 8.513 8.300 -0.066 0.000 0.489 46 Y N -1.706 118.561 120.300 -0.054 0.000 2.295 46 Y HA 0.217 4.644 4.550 -0.205 0.000 0.331 46 Y C -1.122 174.635 175.900 -0.239 0.000 1.311 46 Y CA -1.023 56.987 58.100 -0.151 0.000 1.430 46 Y CB -0.212 38.242 38.460 -0.009 0.000 1.339 46 Y HN -0.475 7.928 8.280 0.205 0.000 0.552 47 P HA 0.091 4.470 4.420 -0.067 0.000 0.281 47 P C -1.630 175.724 177.300 0.090 0.000 1.264 47 P CA -1.085 62.010 63.100 -0.008 0.000 0.824 47 P CB 0.924 32.608 31.700 -0.026 0.000 1.092 48 N N 1.480 120.237 118.700 0.095 0.000 2.577 48 N HA 0.295 5.079 4.740 0.073 0.000 0.275 48 N C -1.338 174.208 175.510 0.060 0.000 1.091 48 N CA -0.520 52.582 53.050 0.087 0.000 0.843 48 N CB 1.857 40.413 38.487 0.114 0.000 1.295 48 N HN 0.235 8.670 8.380 0.091 0.000 0.530 49 T N 0.263 114.841 114.554 0.041 0.000 2.752 49 T HA 0.010 4.502 4.350 0.034 -0.122 0.295 49 T C -0.426 174.291 174.700 0.030 0.000 0.923 49 T CA 0.033 62.152 62.100 0.032 0.000 1.112 49 T CB 0.120 69.001 68.868 0.022 0.000 0.884 49 T HN -0.054 8.208 8.240 0.037 0.000 0.525 50 I N 5.122 125.711 120.570 0.031 0.000 2.428 50 I HA 0.073 4.258 4.170 0.025 0.000 0.296 50 I C -0.800 175.330 176.117 0.021 0.000 0.985 50 I CA -0.787 60.529 61.300 0.026 0.000 1.260 50 I CB 1.697 39.714 38.000 0.029 0.000 1.389 50 I HN 0.103 8.333 8.210 0.033 0.000 0.484 51 D N 4.042 124.453 120.400 0.018 0.000 2.308 51 D HA -0.012 4.637 4.640 0.015 0.000 0.251 51 D C -0.957 175.352 176.300 0.015 0.000 1.127 51 D CA -0.125 53.883 54.000 0.015 0.000 0.876 51 D CB 0.346 41.153 40.800 0.012 0.000 1.176 51 D HN 0.147 8.527 8.370 0.017 0.000 0.446 52 V N -0.993 118.930 119.914 0.015 0.000 2.313 52 V HA 0.362 4.490 4.120 0.014 0.000 0.262 52 V C -1.595 174.506 176.094 0.013 0.000 1.011 52 V CA -4.142 58.167 62.300 0.014 0.000 0.858 52 V CB 0.337 32.170 31.823 0.017 0.000 1.104 52 V HN -0.078 8.121 8.190 0.015 0.000 0.456 53 P HA -0.119 4.306 4.420 0.008 0.000 0.222 53 P C -1.628 175.677 177.300 0.009 0.000 1.157 53 P CA 1.824 64.929 63.100 0.009 0.000 0.905 53 P CB -1.474 30.231 31.700 0.008 0.000 0.792 54 P HA 0.157 4.582 4.420 0.008 0.000 0.297 54 P C -1.560 175.747 177.300 0.011 0.000 1.331 54 P CA -1.029 62.077 63.100 0.009 0.000 0.803 54 P CB 0.534 32.239 31.700 0.009 0.000 0.929 55 E N 2.813 123.020 120.200 0.011 0.000 2.331 55 E HA -0.020 4.340 4.350 0.017 0.000 0.272 55 E C -0.166 176.443 176.600 0.015 0.000 1.036 55 E CA -0.061 56.347 56.400 0.015 0.000 0.864 55 E CB 1.038 30.746 29.700 0.014 0.000 1.035 55 E HN 0.116 8.482 8.360 0.009 0.000 0.408 56 E N 4.739 124.951 120.200 0.020 0.000 2.284 56 E HA 0.186 4.546 4.350 0.017 0.000 0.255 56 E C -0.670 175.946 176.600 0.026 0.000 1.052 56 E CA -0.869 55.543 56.400 0.021 0.000 0.904 56 E CB 1.268 30.981 29.700 0.022 0.000 1.217 56 E HN 0.283 8.656 8.360 0.022 0.000 0.438 57 E N -0.111 120.105 120.200 0.026 0.000 2.191 57 E HA 0.226 4.599 4.350 0.038 0.000 0.274 57 E C -0.408 176.218 176.600 0.044 0.000 0.948 57 E CA -0.304 56.116 56.400 0.034 0.000 0.802 57 E CB 0.960 30.675 29.700 0.025 0.000 1.137 57 E HN 0.255 8.629 8.360 0.023 0.000 0.397 58 S N 2.719 118.458 115.700 0.065 0.000 2.740 58 S HA 0.136 4.636 4.470 0.049 0.000 0.300 58 S C -0.805 173.851 174.600 0.092 0.000 1.147 58 S CA -0.636 57.604 58.200 0.067 0.000 0.871 58 S CB 1.377 64.616 63.200 0.064 0.000 1.173 58 S HN 0.146 8.503 8.310 0.079 0.000 0.510 59 E N 0.560 120.804 120.200 0.073 0.000 2.338 59 E HA 0.120 4.528 4.350 0.097 0.000 0.272 59 E C -1.059 175.613 176.600 0.121 0.000 1.029 59 E CA -0.093 56.356 56.400 0.083 0.000 0.872 59 E CB 0.721 30.444 29.700 0.037 0.000 1.015 59 E HN -0.069 8.320 8.360 0.049 0.000 0.417 60 F N 0.000 119.951 119.950 0.002 0.000 2.286 60 F HA 0.000 4.528 4.527 0.002 0.000 0.279 60 F CA 0.000 58.001 58.000 0.002 0.000 1.383 60 F CB 0.000 39.001 39.000 0.002 0.000 1.145 60 F HN 0.000 8.440 8.300 0.234 0.000 0.574