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 1pit_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 R HA 0.000 4.205 4.340 -0.225 0.000 0.208 1 R C 0.000 176.138 176.300 -0.271 0.000 0.893 1 R CA 0.000 55.961 56.100 -0.231 0.000 0.921 1 R CB 0.000 30.127 30.300 -0.288 0.000 0.687 2 P HA 0.061 4.332 4.420 -0.248 0.000 0.274 2 P C -0.490 176.540 177.300 -0.450 0.000 1.256 2 P CA -0.708 62.119 63.100 -0.454 0.000 0.795 2 P CB 0.622 31.844 31.700 -0.796 0.000 1.038 3 D N -0.236 120.002 120.400 -0.270 0.000 2.117 3 D HA -0.296 4.259 4.640 -0.142 0.000 0.197 3 D C 1.466 177.682 176.300 -0.140 0.000 0.987 3 D CA 2.390 56.299 54.000 -0.151 0.000 0.829 3 D CB -0.580 40.198 40.800 -0.037 0.000 0.961 3 D HN 0.269 8.529 8.370 -0.183 0.000 0.460 4 F N -1.263 118.676 119.950 -0.018 0.000 2.333 4 F HA -0.141 4.386 4.527 0.000 0.000 0.300 4 F C 1.588 177.399 175.800 0.018 0.000 1.083 4 F CA 1.489 59.491 58.000 0.002 0.000 1.395 4 F CB -1.846 37.161 39.000 0.012 0.000 1.056 4 F HN -0.408 7.848 8.300 -0.074 0.000 0.529 5 c N -0.699 117.573 118.600 -0.547 0.000 2.460 5 c HA -0.215 4.264 4.570 -0.151 0.000 0.291 5 c C 0.576 174.560 174.090 -0.178 0.000 1.493 5 c CA 1.991 58.073 56.329 -0.412 0.000 1.748 5 c CB -2.363 39.688 42.510 -0.765 0.000 1.656 5 c HN 0.423 7.935 8.230 -0.956 0.143 0.576 6 L N -4.520 116.669 121.223 -0.057 0.000 3.135 6 L HA 0.176 4.552 4.340 0.059 0.000 0.279 6 L C -0.359 176.562 176.870 0.084 0.000 1.200 6 L CA -0.592 54.260 54.840 0.019 0.000 1.016 6 L CB 0.480 42.520 42.059 -0.032 0.000 1.391 6 L HN -0.020 7.972 8.230 -0.067 0.198 0.588 7 E N 1.394 121.666 120.200 0.119 0.000 2.422 7 E HA -0.003 4.393 4.350 0.078 0.000 0.260 7 E C -1.804 174.880 176.600 0.140 0.000 1.108 7 E CA -0.502 55.967 56.400 0.115 0.000 0.943 7 E CB 0.446 30.219 29.700 0.122 0.000 0.961 7 E HN -0.614 7.720 8.360 0.140 0.110 0.443 8 P HA 0.272 4.758 4.420 0.110 0.000 0.279 8 P C -2.199 175.055 177.300 -0.076 0.000 1.252 8 P CA -2.304 60.828 63.100 0.054 0.000 0.811 8 P CB 0.034 31.765 31.700 0.051 0.000 1.035 9 P HA 0.002 3.860 4.420 -0.936 0.000 0.266 9 P C -1.582 175.601 177.300 -0.195 0.000 1.419 9 P CA -0.252 62.377 63.100 -0.785 0.000 1.112 9 P CB -0.962 29.783 31.700 -1.591 0.000 1.438 10 Y N 7.569 127.802 120.300 -0.112 0.000 2.613 10 Y HA -0.128 4.435 4.550 0.022 0.000 0.354 10 Y C -0.413 175.628 175.900 0.236 0.000 1.063 10 Y CA -0.678 57.453 58.100 0.051 0.000 1.384 10 Y CB 0.236 38.725 38.460 0.048 0.000 1.199 10 Y HN -0.301 8.008 8.280 0.086 0.023 0.517 11 T N 8.920 123.418 114.554 -0.093 0.000 2.699 11 T HA -0.334 4.130 4.350 0.189 0.000 0.268 11 T C 0.033 174.493 174.700 -0.401 0.000 1.036 11 T CA 3.544 65.574 62.100 -0.117 0.000 1.147 11 T CB 0.498 69.257 68.868 -0.183 0.000 0.862 11 T HN -0.222 7.936 8.240 -0.137 0.000 0.446 12 G N -2.057 106.313 108.800 -0.717 0.000 2.661 12 G HA2 -0.157 3.437 3.960 -0.610 0.000 0.685 12 G HA3 -0.157 3.820 3.960 -0.268 -0.177 0.685 12 G C -2.610 172.056 174.900 -0.389 0.000 1.298 12 G CA -0.722 44.067 45.100 -0.518 0.000 0.855 12 G HN -0.380 7.199 8.290 -1.173 0.007 0.560 13 P HA 0.018 4.356 4.420 -0.135 0.000 0.237 13 P C -0.819 176.400 177.300 -0.136 0.000 1.178 13 P CA 0.282 63.308 63.100 -0.124 0.000 0.766 13 P CB 0.670 32.349 31.700 -0.036 0.000 0.876 14 c N 0.253 118.744 118.600 -0.180 0.000 2.601 14 c HA 0.122 4.622 4.570 -0.117 0.000 0.409 14 c C 1.326 175.309 174.090 -0.178 0.000 1.293 14 c CA -0.197 56.033 56.329 -0.166 0.000 2.101 14 c CB 1.309 43.709 42.510 -0.182 0.000 2.639 14 c HN -0.098 7.941 8.230 -0.225 0.057 0.592 15 K N 2.256 122.577 120.400 -0.130 0.000 2.404 15 K HA -0.103 4.141 4.320 -0.127 0.000 0.194 15 K C -0.432 176.098 176.600 -0.117 0.000 1.023 15 K CA 0.121 56.339 56.287 -0.115 0.000 1.094 15 K CB 0.034 32.485 32.500 -0.082 0.000 0.841 15 K HN 0.362 8.548 8.250 -0.106 0.000 0.523 16 A N -0.755 121.985 122.820 -0.134 0.000 2.346 16 A HA 0.022 4.285 4.320 -0.096 0.000 0.255 16 A C -1.009 176.484 177.584 -0.152 0.000 1.113 16 A CA -0.022 51.940 52.037 -0.126 0.000 0.798 16 A CB 0.691 19.617 19.000 -0.124 0.000 1.073 16 A HN -0.285 7.684 8.150 -0.153 0.090 0.502 17 R N -1.722 118.702 120.500 -0.127 0.000 2.510 17 R HA 0.511 4.890 4.340 -0.167 -0.139 0.294 17 R C -1.257 174.976 176.300 -0.112 0.000 1.056 17 R CA -0.609 55.412 56.100 -0.131 0.000 0.918 17 R CB 1.382 31.621 30.300 -0.102 0.000 1.187 17 R HN 0.058 8.268 8.270 -0.101 0.000 0.437 18 I N 4.460 124.955 120.570 -0.125 0.000 2.512 18 I HA 0.174 4.305 4.170 -0.064 0.000 0.287 18 I C -1.250 174.781 176.117 -0.144 0.000 1.069 18 I CA -1.208 60.045 61.300 -0.079 0.000 1.056 18 I CB 3.942 41.944 38.000 0.004 0.000 1.229 18 I HN 1.018 9.026 8.210 -0.165 0.103 0.429 19 I N 8.043 128.523 120.570 -0.149 0.000 2.662 19 I HA 0.019 4.160 4.170 -0.336 -0.173 0.285 19 I C 0.132 176.099 176.117 -0.250 0.000 1.161 19 I CA 0.178 61.332 61.300 -0.243 0.000 1.415 19 I CB -1.938 35.950 38.000 -0.186 0.000 1.385 19 I HN 0.519 8.669 8.210 -0.099 0.000 0.552 20 R N 4.613 124.841 120.500 -0.453 0.000 2.922 20 R HA 0.413 4.790 4.340 0.063 0.000 0.256 20 R C -1.858 174.357 176.300 -0.142 0.000 1.138 20 R CA -3.307 52.656 56.100 -0.228 0.000 0.995 20 R CB 4.415 34.546 30.300 -0.282 0.000 1.226 20 R HN 0.824 8.670 8.270 -0.706 0.000 0.481 21 Y N -4.534 115.978 120.300 0.354 0.000 2.630 21 Y HA 0.842 5.955 4.550 0.712 -0.135 0.337 21 Y C -0.444 175.951 175.900 0.825 0.000 1.051 21 Y CA -2.093 56.364 58.100 0.596 0.000 1.121 21 Y CB 3.521 42.212 38.460 0.386 0.000 1.299 21 Y HN 0.333 9.027 8.280 0.690 0.000 0.498 22 F N -4.633 115.667 119.950 0.583 0.000 2.703 22 F HA 0.486 5.379 4.527 0.610 0.000 0.308 22 F C -2.545 173.511 175.800 0.426 0.000 1.126 22 F CA -2.387 55.879 58.000 0.443 0.000 0.959 22 F CB 2.353 41.352 39.000 -0.002 0.000 1.297 22 F HN 0.806 9.602 8.300 0.828 0.000 0.441 23 Y N 3.886 124.342 120.300 0.261 0.000 2.569 23 Y HA -0.143 4.446 4.550 -0.145 -0.125 0.332 23 Y C -0.867 174.753 175.900 -0.467 0.000 1.120 23 Y CA 1.307 59.361 58.100 -0.076 0.000 1.416 23 Y CB 0.262 38.782 38.460 0.099 0.000 1.210 23 Y HN 0.393 9.197 8.280 0.873 0.000 0.528 24 N N 8.033 126.319 118.700 -0.689 0.000 2.609 24 N HA 0.119 4.628 4.740 -0.385 0.000 0.234 24 N C -0.269 175.188 175.510 -0.088 0.000 1.001 24 N CA -2.392 50.332 53.050 -0.543 0.000 0.926 24 N CB 0.642 38.694 38.487 -0.726 0.000 1.130 24 N HN 0.424 8.316 8.380 -0.812 0.000 0.510 25 A N 7.094 130.023 122.820 0.181 0.000 2.076 25 A HA -0.219 4.296 4.320 0.324 0.000 0.220 25 A C 0.661 178.291 177.584 0.077 0.000 1.160 25 A CA 2.483 54.633 52.037 0.188 0.000 0.653 25 A CB -0.586 18.488 19.000 0.123 0.000 0.801 25 A HN 0.798 9.074 8.150 0.211 0.000 0.455 26 K N -3.075 117.354 120.400 0.048 0.000 2.459 26 K HA -0.081 4.263 4.320 0.040 0.000 0.193 26 K C -0.030 176.577 176.600 0.011 0.000 1.030 26 K CA 0.910 57.221 56.287 0.040 0.000 1.026 26 K CB 0.437 32.976 32.500 0.066 0.000 0.809 26 K HN -0.139 8.436 8.250 0.043 -0.299 0.504 27 A N -2.759 120.043 122.820 -0.032 0.000 2.026 27 A HA 0.194 4.497 4.320 -0.027 0.000 0.201 27 A C 0.069 177.611 177.584 -0.071 0.000 1.318 27 A CA 0.395 52.399 52.037 -0.055 0.000 0.857 27 A CB 2.075 21.020 19.000 -0.090 0.000 0.939 27 A HN -0.157 7.784 8.150 -0.057 0.174 0.476 28 G N -1.593 107.146 108.800 -0.101 0.000 2.167 28 G HA2 -0.233 3.762 3.960 0.058 0.000 0.194 28 G HA3 -0.233 3.709 3.960 -0.029 0.000 0.194 28 G C -1.361 173.371 174.900 -0.279 0.000 1.027 28 G CA 0.015 45.068 45.100 -0.078 0.000 0.717 28 G HN 0.219 8.327 8.290 -0.122 0.109 0.501 29 L N -10.160 110.727 121.223 -0.559 0.000 2.933 29 L HA 0.473 4.374 4.340 -0.733 0.000 0.271 29 L C -1.806 174.621 176.870 -0.738 0.000 1.071 29 L CA -1.075 53.392 54.840 -0.623 0.000 0.938 29 L CB 1.885 43.771 42.059 -0.289 0.000 1.534 29 L HN -0.799 7.099 8.230 -0.552 0.000 0.396 30 c N 0.281 118.602 118.600 -0.465 0.000 2.285 30 c HA 0.520 5.075 4.570 -0.339 -0.188 0.335 30 c C 0.093 174.142 174.090 -0.068 0.000 1.267 30 c CA -0.311 55.860 56.329 -0.264 0.000 1.762 30 c CB -1.992 40.439 42.510 -0.131 0.000 2.365 30 c HN 0.426 8.454 8.230 -0.336 0.000 0.527 31 Q N 4.193 123.982 119.800 -0.018 0.000 2.484 31 Q HA 0.424 4.852 4.340 0.146 0.000 0.285 31 Q C -1.355 174.871 176.000 0.377 0.000 1.097 31 Q CA -1.521 54.358 55.803 0.126 0.000 0.802 31 Q CB 4.851 33.603 28.738 0.023 0.000 1.444 31 Q HN 0.875 9.060 8.270 -0.142 0.000 0.429 32 T N -1.686 113.007 114.554 0.231 0.000 2.882 32 T HA 0.677 5.076 4.350 -0.187 -0.161 0.287 32 T C -0.486 174.432 174.700 0.362 0.000 1.014 32 T CA -0.894 61.232 62.100 0.043 0.000 1.049 32 T CB 0.993 69.737 68.868 -0.207 0.000 1.001 32 T HN 0.130 8.465 8.240 0.158 0.000 0.525 33 F N -1.586 118.342 119.950 -0.036 0.000 2.773 33 F HA 0.278 4.784 4.527 -0.036 0.000 0.314 33 F C -3.132 172.625 175.800 -0.073 0.000 1.160 33 F CA -1.628 56.335 58.000 -0.063 0.000 0.920 33 F CB 1.449 40.327 39.000 -0.203 0.000 1.323 33 F HN 0.724 8.937 8.300 -0.144 0.000 0.457 34 V N 0.896 120.620 119.914 -0.317 0.000 2.461 34 V HA -0.016 3.990 4.120 -0.396 -0.124 0.275 34 V C -2.047 173.774 176.094 -0.455 0.000 1.047 34 V CA 0.297 62.379 62.300 -0.364 0.000 0.955 34 V CB -0.104 31.632 31.823 -0.146 0.000 0.988 34 V HN 0.069 8.255 8.190 -0.005 0.000 0.471 35 Y N 6.738 126.655 120.300 -0.638 0.000 2.487 35 Y HA 0.218 4.687 4.550 -0.136 0.000 0.337 35 Y C -0.492 175.293 175.900 -0.193 0.000 1.076 35 Y CA -2.019 55.864 58.100 -0.363 0.000 1.115 35 Y CB 4.004 42.209 38.460 -0.426 0.000 1.235 35 Y HN 0.700 8.643 8.280 -0.364 0.118 0.468 36 G N 3.317 111.556 108.800 -0.935 0.000 2.605 36 G HA2 -0.203 3.732 3.960 -0.419 0.000 0.215 36 G HA3 -0.203 3.523 3.960 -0.647 -0.154 0.215 36 G C -0.360 174.120 174.900 -0.699 0.000 1.279 36 G CA 0.598 45.280 45.100 -0.697 0.000 0.831 36 G HN 0.317 7.861 8.290 -1.049 0.116 0.560 37 G N -1.947 106.289 108.800 -0.940 0.000 2.925 37 G HA2 -0.134 3.758 3.960 -0.114 0.000 0.224 37 G HA3 -0.134 3.703 3.960 -0.204 0.000 0.224 37 G C -1.366 173.458 174.900 -0.127 0.000 1.015 37 G CA -0.213 44.680 45.100 -0.345 0.000 1.026 37 G HN -0.298 7.188 8.290 -1.340 0.000 0.608 38 c N -3.935 114.603 118.600 -0.103 0.000 3.289 38 c HA 0.187 4.831 4.570 0.125 0.000 0.354 38 c C -0.661 173.526 174.090 0.162 0.000 1.201 38 c CA -1.260 55.106 56.329 0.062 0.000 1.199 38 c CB 2.892 45.402 42.510 0.001 0.000 1.511 38 c HN -0.357 7.691 8.230 -0.304 0.000 0.506 39 R N -1.569 119.040 120.500 0.183 0.000 3.264 39 R HA -0.380 4.053 4.340 0.154 0.000 0.251 39 R C -1.034 175.464 176.300 0.330 0.000 0.971 39 R CA 0.596 56.827 56.100 0.218 0.000 0.658 39 R CB -1.995 28.442 30.300 0.228 0.000 1.095 39 R HN 0.434 8.786 8.270 0.137 0.000 0.443 40 A N -2.291 120.714 122.820 0.308 0.000 2.520 40 A HA -0.182 4.295 4.320 0.261 0.000 0.245 40 A C 0.147 177.762 177.584 0.051 0.000 1.072 40 A CA 0.401 52.529 52.037 0.152 0.000 0.761 40 A CB 0.468 19.411 19.000 -0.094 0.000 1.004 40 A HN -0.164 8.138 8.150 0.253 0.000 0.499 41 K N 3.225 123.643 120.400 0.030 0.000 2.488 41 K HA 0.103 4.408 4.320 -0.025 0.000 0.255 41 K C 0.583 177.097 176.600 -0.143 0.000 1.036 41 K CA -1.022 55.249 56.287 -0.028 0.000 0.990 41 K CB 0.511 33.021 32.500 0.016 0.000 1.304 41 K HN 0.095 8.375 8.250 0.051 0.000 0.505 42 R N -1.866 118.536 120.500 -0.164 0.000 2.092 42 R HA -0.242 3.877 4.340 -0.368 0.000 0.231 42 R C 1.185 177.295 176.300 -0.317 0.000 1.119 42 R CA 2.832 58.749 56.100 -0.306 0.000 0.970 42 R CB 0.184 30.238 30.300 -0.409 0.000 0.864 42 R HN 0.304 8.513 8.270 -0.101 0.000 0.440 43 N N -0.950 117.688 118.700 -0.103 0.000 3.210 43 N HA -0.146 4.643 4.740 0.083 0.000 0.314 43 N C -2.326 173.078 175.510 -0.177 0.000 1.291 43 N CA 0.171 53.214 53.050 -0.011 0.000 1.202 43 N CB -0.787 37.804 38.487 0.174 0.000 1.475 43 N HN -0.016 8.346 8.380 -0.030 0.000 0.554 44 N N -0.680 117.644 118.700 -0.626 0.000 2.616 44 N HA 0.332 5.250 4.740 0.015 -0.169 0.281 44 N C -1.898 173.191 175.510 -0.702 0.000 1.145 44 N CA 0.372 53.187 53.050 -0.392 0.000 0.919 44 N CB 3.011 41.301 38.487 -0.329 0.000 1.509 44 N HN -0.297 7.332 8.380 -1.128 0.074 0.537 45 F N 1.151 121.247 119.950 0.244 0.000 2.631 45 F HA 0.299 4.881 4.527 0.092 0.000 0.328 45 F C 0.023 175.941 175.800 0.196 0.000 1.067 45 F CA -2.041 56.059 58.000 0.167 0.000 0.969 45 F CB 3.166 42.259 39.000 0.154 0.000 1.332 45 F HN 0.789 9.160 8.300 0.329 0.127 0.490 46 K N -1.567 118.997 120.400 0.272 0.000 2.356 46 K HA 0.014 4.477 4.320 0.238 0.000 0.195 46 K C -0.958 175.543 176.600 -0.166 0.000 1.037 46 K CA 1.135 57.507 56.287 0.142 0.000 1.014 46 K CB 1.181 33.730 32.500 0.081 0.000 0.815 46 K HN 0.676 9.101 8.250 0.292 0.000 0.507 47 S N -5.762 109.676 115.700 -0.437 0.000 2.615 47 S HA 0.105 3.032 4.470 -2.572 0.000 0.269 47 S C -0.249 173.961 174.600 -0.649 0.000 1.161 47 S CA -1.714 55.848 58.200 -1.063 0.000 0.817 47 S CB 3.407 66.300 63.200 -0.511 0.000 1.131 47 S HN -0.937 7.306 8.310 -0.112 0.000 0.467 48 A N 1.778 124.267 122.820 -0.551 0.000 1.933 48 A HA -0.298 3.977 4.320 -0.075 0.000 0.218 48 A C 1.779 179.259 177.584 -0.174 0.000 1.175 48 A CA 2.917 54.852 52.037 -0.171 0.000 0.628 48 A CB -0.866 18.114 19.000 -0.032 0.000 0.814 48 A HN 0.584 8.313 8.150 -0.701 0.000 0.444 49 E N -1.019 119.076 120.200 -0.175 0.000 2.033 49 E HA -0.371 3.914 4.350 -0.108 0.000 0.199 49 E C 2.073 178.581 176.600 -0.153 0.000 1.011 49 E CA 3.604 59.925 56.400 -0.133 0.000 0.815 49 E CB -0.337 29.298 29.700 -0.107 0.000 0.755 49 E HN 0.189 8.428 8.360 -0.203 0.000 0.451 50 D N -0.801 119.502 120.400 -0.162 0.000 2.117 50 D HA -0.228 4.350 4.640 -0.104 0.000 0.197 50 D C 2.309 178.411 176.300 -0.330 0.000 0.987 50 D CA 3.269 57.185 54.000 -0.140 0.000 0.829 50 D CB 0.114 40.891 40.800 -0.040 0.000 0.961 50 D HN -0.455 7.812 8.370 -0.171 0.000 0.460 51 c N 0.416 118.697 118.600 -0.532 0.000 2.393 51 c HA -0.491 2.479 4.570 -2.667 0.000 0.276 51 c C 1.664 175.430 174.090 -0.541 0.000 1.215 51 c CA 4.496 60.162 56.329 -1.106 0.000 1.743 51 c CB -1.489 40.696 42.510 -0.543 0.000 2.044 51 c HN -0.114 7.939 8.230 -0.295 0.000 0.464 52 M N 1.056 120.498 119.600 -0.264 0.000 2.067 52 M HA -0.381 4.059 4.480 -0.067 0.000 0.260 52 M C 2.449 178.684 176.300 -0.108 0.000 1.069 52 M CA 2.694 57.917 55.300 -0.128 0.000 1.117 52 M CB -0.340 32.203 32.600 -0.095 0.000 1.334 52 M HN 0.343 8.304 8.290 -0.243 0.183 0.407 53 R N -2.592 117.837 120.500 -0.119 0.000 2.117 53 R HA -0.363 3.947 4.340 -0.050 0.000 0.243 53 R C 1.821 178.083 176.300 -0.062 0.000 1.143 53 R CA 2.960 59.015 56.100 -0.075 0.000 0.968 53 R CB -0.045 30.218 30.300 -0.062 0.000 0.863 53 R HN 0.372 8.451 8.270 -0.140 0.107 0.444 54 T N -1.552 112.930 114.554 -0.121 0.000 2.770 54 T HA -0.055 4.320 4.350 0.042 0.000 0.263 54 T C 0.227 174.951 174.700 0.039 0.000 1.039 54 T CA 2.728 64.812 62.100 -0.028 0.000 1.142 54 T CB 0.843 69.671 68.868 -0.067 0.000 0.868 54 T HN -0.144 7.868 8.240 -0.234 0.087 0.435 55 c N -0.090 118.491 118.600 -0.032 0.000 3.722 55 c HA 0.167 4.706 4.570 -0.052 0.000 0.279 55 c C -0.034 174.043 174.090 -0.022 0.000 1.819 55 c CA -0.441 55.867 56.329 -0.036 0.000 1.744 55 c CB 1.132 43.637 42.510 -0.009 0.000 3.247 55 c HN 0.253 8.297 8.230 -0.133 0.106 0.549 56 G N 2.007 110.830 108.800 0.038 0.000 3.284 56 G HA2 0.043 4.180 3.960 0.294 0.000 0.251 56 G HA3 0.043 4.104 3.960 0.046 -0.073 0.251 56 G C -0.353 174.583 174.900 0.059 0.000 0.913 56 G CA 0.343 45.508 45.100 0.109 0.000 1.947 56 G HN 0.346 8.546 8.290 -0.009 0.084 0.635 57 G N 1.973 110.788 108.800 0.025 0.000 3.274 57 G HA2 -0.433 3.502 3.960 -0.041 0.000 0.313 57 G HA3 -0.433 3.537 3.960 0.017 0.000 0.313 57 G C -1.690 173.195 174.900 -0.026 0.000 1.295 57 G CA 0.597 45.691 45.100 -0.008 0.000 1.004 57 G HN 0.110 8.309 8.290 -0.015 0.083 0.614 58 A N 0.000 122.812 122.820 -0.013 0.000 2.254 58 A HA 0.000 4.311 4.320 -0.016 0.000 0.244 58 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 58 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 58 A HN 0.000 8.148 8.150 -0.004 0.000 0.486