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 2kzj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDNKFNKEMR NAYWEIALLP NLNNQQKRAF IRSLYDDPSQ SANLLAEAKK DATA SEQUENCE LNDAQAPK 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 V HA 0.000 4.186 4.120 0.109 0.000 0.244 1 V C 0.000 176.136 176.094 0.070 0.000 1.182 1 V CA 0.000 62.362 62.300 0.103 0.000 1.235 1 V CB 0.000 31.931 31.823 0.180 0.000 1.184 2 D N 3.767 124.197 120.400 0.050 0.000 2.077 2 D HA -0.091 4.566 4.640 0.029 0.000 0.197 2 D C 0.347 176.661 176.300 0.023 0.000 0.983 2 D CA 1.606 55.624 54.000 0.031 0.000 0.841 2 D CB 0.760 41.573 40.800 0.023 0.000 0.992 2 D HN 0.265 8.666 8.370 0.051 0.000 0.450 3 N N -2.067 116.642 118.700 0.014 0.000 2.319 3 N HA 0.064 4.799 4.740 -0.007 0.000 0.189 3 N C -0.687 174.806 175.510 -0.028 0.000 1.042 3 N CA 0.675 53.721 53.050 -0.008 0.000 0.879 3 N CB 0.589 39.066 38.487 -0.016 0.000 1.052 3 N HN -0.153 8.238 8.380 0.019 0.000 0.446 4 K N -2.425 117.952 120.400 -0.039 0.000 2.675 4 K HA 0.159 4.434 4.320 -0.075 0.000 0.280 4 K C -1.921 174.616 176.600 -0.106 0.000 0.993 4 K CA -0.277 55.928 56.287 -0.137 0.000 0.863 4 K CB 1.194 33.529 32.500 -0.275 0.000 1.438 4 K HN -0.706 7.536 8.250 -0.014 0.000 0.389 5 F N 2.182 122.131 119.950 -0.002 0.000 2.668 5 F HA 0.218 4.747 4.527 0.004 0.000 0.365 5 F C -1.104 174.697 175.800 0.002 0.000 1.165 5 F CA -2.307 55.694 58.000 0.002 0.000 1.344 5 F CB -2.312 36.689 39.000 0.002 0.000 1.658 5 F HN 0.401 8.345 8.300 -0.594 0.000 0.620 6 N N 2.710 121.355 118.700 -0.090 0.000 2.309 6 N HA -0.291 4.369 4.740 -0.135 0.000 0.182 6 N C 1.544 177.058 175.510 0.006 0.000 1.018 6 N CA 2.511 55.511 53.050 -0.082 0.000 0.876 6 N CB 0.180 38.613 38.487 -0.090 0.000 0.972 6 N HN -0.047 8.192 8.380 -0.086 0.089 0.434 7 K N -0.210 120.222 120.400 0.053 0.000 2.103 7 K HA -0.376 3.973 4.320 0.048 0.000 0.207 7 K C 2.104 178.761 176.600 0.094 0.000 1.048 7 K CA 3.317 59.646 56.287 0.069 0.000 0.930 7 K CB -0.381 32.167 32.500 0.080 0.000 0.716 7 K HN 0.107 8.368 8.250 0.061 0.026 0.444 8 E N -1.288 118.996 120.200 0.140 0.000 2.077 8 E HA -0.269 4.151 4.350 0.117 0.000 0.193 8 E C 2.333 179.009 176.600 0.127 0.000 0.989 8 E CA 2.668 59.156 56.400 0.147 0.000 0.800 8 E CB -0.617 29.209 29.700 0.210 0.000 0.746 8 E HN -0.607 7.850 8.360 0.183 0.013 0.452 9 M N -0.901 118.767 119.600 0.113 0.000 2.175 9 M HA -0.298 4.251 4.480 0.115 0.000 0.264 9 M C 2.128 178.461 176.300 0.056 0.000 1.063 9 M CA 3.779 59.131 55.300 0.086 0.000 1.119 9 M CB -0.301 32.327 32.600 0.047 0.000 1.377 9 M HN -0.838 7.424 8.290 0.116 0.097 0.415 10 R N -0.362 120.135 120.500 -0.005 0.000 2.083 10 R HA -0.464 3.696 4.340 -0.300 0.000 0.237 10 R C 2.050 178.402 176.300 0.087 0.000 1.137 10 R CA 3.942 59.993 56.100 -0.082 0.000 0.951 10 R CB -0.262 30.015 30.300 -0.037 0.000 0.851 10 R HN -0.222 7.969 8.270 0.007 0.082 0.434 11 N N -0.946 117.837 118.700 0.138 0.000 2.058 11 N HA -0.294 4.590 4.740 0.239 0.000 0.191 11 N C 2.119 177.731 175.510 0.170 0.000 1.037 11 N CA 3.027 56.184 53.050 0.177 0.000 0.848 11 N CB -0.426 38.138 38.487 0.129 0.000 1.021 11 N HN -0.482 7.964 8.380 0.110 0.000 0.422 12 A N -0.076 122.823 122.820 0.130 0.000 2.015 12 A HA -0.206 4.167 4.320 0.089 0.000 0.219 12 A C 1.838 179.484 177.584 0.104 0.000 1.163 12 A CA 2.334 54.435 52.037 0.105 0.000 0.646 12 A CB -0.510 18.547 19.000 0.094 0.000 0.806 12 A HN -0.421 7.801 8.150 0.120 0.000 0.448 13 Y N 0.989 121.267 120.300 -0.038 0.000 2.049 13 Y HA -0.441 4.058 4.550 -0.085 0.000 0.277 13 Y C 1.701 177.559 175.900 -0.069 0.000 1.143 13 Y CA 4.477 62.494 58.100 -0.138 0.000 1.115 13 Y CB 0.201 38.432 38.460 -0.380 0.000 0.975 13 Y HN 0.068 8.246 8.280 0.185 0.213 0.487 14 W N -4.013 117.489 121.300 0.336 0.000 2.418 14 W HA -0.250 4.514 4.660 0.173 0.000 0.292 14 W C 2.435 178.992 176.519 0.062 0.000 1.213 14 W CA 2.602 60.064 57.345 0.195 0.000 1.283 14 W CB -0.197 29.381 29.460 0.195 0.000 1.119 14 W HN -0.429 7.965 8.180 0.358 0.000 0.542 15 E N 0.027 120.387 120.200 0.268 0.000 2.085 15 E HA -0.368 4.066 4.350 0.140 0.000 0.194 15 E C 2.567 179.206 176.600 0.066 0.000 0.994 15 E CA 3.263 59.747 56.400 0.141 0.000 0.801 15 E CB -0.202 29.561 29.700 0.105 0.000 0.743 15 E HN -0.394 8.140 8.360 0.290 0.000 0.453 16 I N -1.095 119.491 120.570 0.026 0.000 2.252 16 I HA -0.472 3.663 4.170 -0.057 0.000 0.245 16 I C 2.129 178.227 176.117 -0.031 0.000 1.102 16 I CA 3.383 64.659 61.300 -0.040 0.000 1.385 16 I CB 0.039 37.992 38.000 -0.078 0.000 1.064 16 I HN -0.501 7.725 8.210 0.040 0.008 0.414 17 A N -0.203 122.605 122.820 -0.018 0.000 2.024 17 A HA -0.273 4.028 4.320 -0.032 0.000 0.220 17 A C 2.105 179.719 177.584 0.049 0.000 1.164 17 A CA 2.710 54.752 52.037 0.009 0.000 0.643 17 A CB -0.662 18.378 19.000 0.067 0.000 0.806 17 A HN -0.452 7.619 8.150 -0.027 0.063 0.451 18 L N -1.879 119.384 121.223 0.067 0.000 2.083 18 L HA -0.208 4.164 4.340 0.053 0.000 0.209 18 L C -0.034 176.847 176.870 0.018 0.000 1.083 18 L CA 2.253 57.123 54.840 0.048 0.000 0.752 18 L CB 0.363 42.453 42.059 0.051 0.000 0.899 18 L HN -0.397 7.752 8.230 0.087 0.133 0.433 19 L N -0.376 120.848 121.223 0.002 0.000 2.477 19 L HA 0.170 4.505 4.340 -0.009 0.000 0.272 19 L C -0.933 175.933 176.870 -0.008 0.000 1.157 19 L CA -1.886 52.946 54.840 -0.012 0.000 0.889 19 L CB -1.256 40.782 42.059 -0.035 0.000 1.158 19 L HN -0.608 7.513 8.230 -0.001 0.108 0.473 20 P HA 0.262 4.684 4.420 0.004 0.000 0.251 20 P C -0.647 176.652 177.300 -0.002 0.000 1.223 20 P CA 0.673 63.774 63.100 0.000 0.000 0.796 20 P CB 0.499 32.200 31.700 0.002 0.000 1.068 21 N N -2.520 116.176 118.700 -0.007 0.000 2.280 21 N HA -0.054 4.685 4.740 -0.002 0.000 0.192 21 N C -0.414 175.093 175.510 -0.006 0.000 1.109 21 N CA -0.734 52.312 53.050 -0.006 0.000 0.855 21 N CB -0.767 37.715 38.487 -0.008 0.000 0.974 21 N HN -0.127 8.199 8.380 -0.011 0.047 0.482 22 L N 0.385 121.602 121.223 -0.010 0.000 2.410 22 L HA -0.103 4.234 4.340 -0.006 0.000 0.273 22 L C -0.277 176.601 176.870 0.013 0.000 1.152 22 L CA -0.336 54.500 54.840 -0.005 0.000 0.855 22 L CB 0.027 42.074 42.059 -0.020 0.000 1.129 22 L HN -0.712 7.459 8.230 -0.013 0.051 0.463 23 N N 3.521 122.236 118.700 0.025 0.000 2.345 23 N HA -0.256 4.496 4.740 0.020 0.000 0.243 23 N C 0.628 176.157 175.510 0.032 0.000 1.246 23 N CA 1.025 54.092 53.050 0.028 0.000 0.863 23 N CB 1.990 40.498 38.487 0.035 0.000 1.096 23 N HN -0.038 8.358 8.380 0.028 0.000 0.446 24 N N 2.674 121.388 118.700 0.023 0.000 2.094 24 N HA -0.410 4.341 4.740 0.019 0.000 0.191 24 N C 1.915 177.440 175.510 0.025 0.000 1.023 24 N CA 4.030 57.092 53.050 0.021 0.000 0.857 24 N CB -0.024 38.473 38.487 0.015 0.000 1.013 24 N HN 0.500 8.892 8.380 0.019 0.000 0.426 25 Q N -1.260 118.557 119.800 0.027 0.000 2.079 25 Q HA -0.316 4.034 4.340 0.016 0.000 0.200 25 Q C 2.333 178.361 176.000 0.047 0.000 0.974 25 Q CA 3.275 59.093 55.803 0.026 0.000 0.840 25 Q CB -0.012 28.737 28.738 0.019 0.000 0.898 25 Q HN -0.153 8.420 8.270 0.026 -0.287 0.430 26 Q N -0.389 119.462 119.800 0.085 0.000 2.084 26 Q HA -0.335 4.119 4.340 0.189 0.000 0.202 26 Q C 2.180 178.316 176.000 0.226 0.000 0.978 26 Q CA 3.103 59.019 55.803 0.187 0.000 0.844 26 Q CB -0.380 28.479 28.738 0.202 0.000 0.898 26 Q HN -0.215 8.021 8.270 0.070 0.075 0.426 27 K N -0.474 119.992 120.400 0.110 0.000 2.032 27 K HA -0.394 3.964 4.320 0.062 0.000 0.209 27 K C 2.555 179.179 176.600 0.041 0.000 1.048 27 K CA 3.314 59.637 56.287 0.061 0.000 0.927 27 K CB -0.102 32.406 32.500 0.013 0.000 0.712 27 K HN 0.115 8.411 8.250 0.076 0.000 0.441 28 R N -2.229 118.287 120.500 0.025 0.000 2.090 28 R HA -0.233 4.088 4.340 -0.030 0.000 0.228 28 R C 2.344 178.647 176.300 0.005 0.000 1.110 28 R CA 2.675 58.774 56.100 -0.001 0.000 0.973 28 R CB -0.082 30.217 30.300 -0.002 0.000 0.869 28 R HN -0.700 7.589 8.270 0.031 0.000 0.440 29 A N 0.539 123.368 122.820 0.015 0.000 1.851 29 A HA -0.233 4.044 4.320 -0.071 0.000 0.216 29 A C 2.173 179.693 177.584 -0.108 0.000 1.195 29 A CA 3.038 55.036 52.037 -0.065 0.000 0.622 29 A CB -0.836 18.093 19.000 -0.117 0.000 0.831 29 A HN 0.111 8.108 8.150 0.040 0.177 0.444 30 F N -2.225 117.709 119.950 -0.026 0.000 2.095 30 F HA -0.389 4.134 4.527 -0.007 0.000 0.298 30 F C 2.104 177.887 175.800 -0.029 0.000 1.104 30 F CA 4.608 62.595 58.000 -0.023 0.000 1.232 30 F CB -0.082 38.900 39.000 -0.029 0.000 0.987 30 F HN -0.258 8.216 8.300 0.290 0.000 0.475 31 I N -1.994 118.636 120.570 0.100 0.000 2.264 31 I HA -0.651 3.526 4.170 0.011 0.000 0.248 31 I C 1.815 177.962 176.117 0.050 0.000 1.111 31 I CA 3.823 65.120 61.300 -0.006 0.000 1.382 31 I CB -0.392 37.478 38.000 -0.216 0.000 1.060 31 I HN -0.810 7.461 8.210 0.103 0.000 0.418 32 R N -2.035 118.483 120.500 0.030 0.000 2.115 32 R HA -0.258 4.120 4.340 0.064 0.000 0.226 32 R C 2.554 178.894 176.300 0.067 0.000 1.100 32 R CA 2.978 59.104 56.100 0.043 0.000 0.980 32 R CB -0.233 30.069 30.300 0.004 0.000 0.875 32 R HN -0.301 7.884 8.270 0.009 0.091 0.445 33 S N 0.942 116.649 115.700 0.011 0.000 2.400 33 S HA -0.239 4.220 4.470 -0.019 0.000 0.232 33 S C 1.786 176.418 174.600 0.054 0.000 1.025 33 S CA 3.244 61.436 58.200 -0.012 0.000 0.993 33 S CB -0.509 62.615 63.200 -0.126 0.000 0.808 33 S HN 0.036 8.120 8.310 -0.017 0.216 0.478 34 L N 0.449 121.729 121.223 0.097 0.000 1.990 34 L HA -0.333 4.067 4.340 0.099 0.000 0.213 34 L C 1.968 178.898 176.870 0.100 0.000 1.072 34 L CA 3.381 58.287 54.840 0.110 0.000 0.755 34 L CB -1.433 40.707 42.059 0.135 0.000 0.889 34 L HN -0.481 7.791 8.230 0.100 0.019 0.432 35 Y N -1.841 118.467 120.300 0.014 0.000 2.224 35 Y HA -0.395 4.148 4.550 -0.011 0.000 0.289 35 Y C 1.805 177.702 175.900 -0.005 0.000 1.146 35 Y CA 2.639 60.737 58.100 -0.003 0.000 1.182 35 Y CB 0.060 38.515 38.460 -0.008 0.000 0.983 35 Y HN -0.731 7.698 8.280 0.248 0.000 0.524 36 D N -1.959 118.501 120.400 0.100 0.000 2.149 36 D HA -0.240 4.427 4.640 0.045 0.000 0.198 36 D C 0.242 176.509 176.300 -0.054 0.000 0.990 36 D CA 2.189 56.203 54.000 0.024 0.000 0.839 36 D CB 0.942 41.762 40.800 0.034 0.000 0.948 36 D HN -0.744 7.631 8.370 0.165 0.094 0.460 37 D N -5.111 115.267 120.400 -0.037 0.000 2.584 37 D HA 0.390 4.998 4.640 -0.052 0.000 0.238 37 D C -2.073 174.236 176.300 0.015 0.000 1.302 37 D CA -1.398 52.587 54.000 -0.026 0.000 0.884 37 D CB 1.098 41.892 40.800 -0.009 0.000 1.456 37 D HN -0.272 8.083 8.370 -0.007 0.011 0.528 38 P HA -0.144 4.405 4.420 0.113 -0.062 0.219 38 P C 0.900 178.298 177.300 0.163 0.000 1.146 38 P CA 1.715 64.884 63.100 0.115 0.000 0.808 38 P CB 0.486 32.259 31.700 0.121 0.000 0.779 39 S N -3.018 112.744 115.700 0.103 0.000 2.399 39 S HA -0.313 4.187 4.470 0.051 0.000 0.231 39 S C 1.236 175.859 174.600 0.038 0.000 1.022 39 S CA 3.075 61.310 58.200 0.059 0.000 0.983 39 S CB -0.659 62.560 63.200 0.032 0.000 0.803 39 S HN 0.077 8.388 8.310 0.073 0.044 0.480 40 Q N -0.054 119.776 119.800 0.049 0.000 2.320 40 Q HA 0.274 4.637 4.340 0.037 0.000 0.201 40 Q C 1.376 177.419 176.000 0.072 0.000 0.910 40 Q CA -0.868 54.965 55.803 0.050 0.000 0.946 40 Q CB -0.486 28.281 28.738 0.048 0.000 1.062 40 Q HN -0.372 7.801 8.270 0.052 0.129 0.503 41 S N 2.022 117.773 115.700 0.085 0.000 2.378 41 S HA -0.521 4.018 4.470 0.116 0.000 0.229 41 S C 1.245 175.893 174.600 0.080 0.000 1.052 41 S CA 4.447 62.708 58.200 0.101 0.000 1.084 41 S CB -0.722 62.555 63.200 0.128 0.000 0.950 41 S HN 0.067 8.230 8.310 0.090 0.201 0.440 42 A N 1.081 123.931 122.820 0.051 0.000 1.933 42 A HA -0.333 4.008 4.320 0.036 0.000 0.218 42 A C 2.033 179.641 177.584 0.040 0.000 1.175 42 A CA 3.048 55.106 52.037 0.034 0.000 0.628 42 A CB -0.669 18.337 19.000 0.011 0.000 0.814 42 A HN 0.634 8.807 8.150 0.039 0.000 0.444 43 N N -1.125 117.605 118.700 0.050 0.000 2.135 43 N HA -0.229 4.537 4.740 0.044 0.000 0.186 43 N C 2.218 177.788 175.510 0.099 0.000 1.027 43 N CA 2.407 55.494 53.050 0.061 0.000 0.849 43 N CB -0.543 37.981 38.487 0.062 0.000 1.002 43 N HN -0.803 7.508 8.380 0.049 0.098 0.425 44 L N -0.414 120.899 121.223 0.149 0.000 2.042 44 L HA -0.384 4.222 4.340 0.445 0.000 0.210 44 L C 2.137 179.083 176.870 0.127 0.000 1.076 44 L CA 3.275 58.284 54.840 0.282 0.000 0.749 44 L CB -0.416 41.826 42.059 0.305 0.000 0.893 44 L HN 0.619 8.808 8.230 0.125 0.117 0.432 45 L N -1.039 120.224 121.223 0.067 0.000 2.017 45 L HA -0.342 3.980 4.340 -0.029 0.000 0.208 45 L C 1.211 178.045 176.870 -0.061 0.000 1.073 45 L CA 2.989 57.826 54.840 -0.005 0.000 0.745 45 L CB -0.712 41.363 42.059 0.027 0.000 0.894 45 L HN -0.079 8.204 8.230 0.088 0.000 0.432 46 A N -1.541 121.263 122.820 -0.026 0.000 1.902 46 A HA -0.400 3.896 4.320 -0.041 0.000 0.217 46 A C 2.054 179.592 177.584 -0.077 0.000 1.181 46 A CA 3.220 55.234 52.037 -0.037 0.000 0.623 46 A CB -0.823 18.172 19.000 -0.007 0.000 0.818 46 A HN -0.375 7.779 8.150 0.007 0.000 0.443 47 E N -1.696 118.464 120.200 -0.067 0.000 2.110 47 E HA -0.355 3.970 4.350 -0.042 0.000 0.193 47 E C 2.414 178.782 176.600 -0.387 0.000 0.988 47 E CA 2.806 59.148 56.400 -0.096 0.000 0.804 47 E CB -0.299 29.481 29.700 0.133 0.000 0.745 47 E HN 0.386 8.559 8.360 -0.010 0.181 0.458 48 A N -0.413 122.019 122.820 -0.647 0.000 1.877 48 A HA -0.254 3.304 4.320 -1.269 0.000 0.216 48 A C 1.976 179.335 177.584 -0.376 0.000 1.186 48 A CA 3.221 54.766 52.037 -0.820 0.000 0.620 48 A CB -0.693 17.909 19.000 -0.665 0.000 0.822 48 A HN 0.422 8.088 8.150 -0.470 0.202 0.443 49 K N -1.902 118.361 120.400 -0.229 0.000 2.147 49 K HA -0.397 3.852 4.320 -0.119 0.000 0.205 49 K C 1.776 178.311 176.600 -0.109 0.000 1.049 49 K CA 3.292 59.500 56.287 -0.131 0.000 0.936 49 K CB -0.282 32.168 32.500 -0.083 0.000 0.722 49 K HN -0.338 7.782 8.250 -0.217 0.000 0.446 50 K N -0.059 120.272 120.400 -0.116 0.000 2.057 50 K HA -0.315 3.974 4.320 -0.051 0.000 0.207 50 K C 2.103 178.661 176.600 -0.069 0.000 1.049 50 K CA 3.403 59.646 56.287 -0.073 0.000 0.931 50 K CB -0.293 32.175 32.500 -0.054 0.000 0.714 50 K HN -0.337 7.705 8.250 -0.145 0.121 0.440 51 L N -2.447 118.712 121.223 -0.107 0.000 2.083 51 L HA -0.426 3.893 4.340 -0.035 0.000 0.209 51 L C 1.547 178.381 176.870 -0.060 0.000 1.083 51 L CA 3.380 58.176 54.840 -0.073 0.000 0.752 51 L CB -0.505 41.494 42.059 -0.100 0.000 0.899 51 L HN -0.366 7.676 8.230 -0.174 0.084 0.433 52 N N 0.336 118.987 118.700 -0.080 0.000 2.084 52 N HA -0.386 4.509 4.740 -0.045 -0.182 0.190 52 N C 2.043 177.530 175.510 -0.037 0.000 1.030 52 N CA 3.593 56.610 53.050 -0.055 0.000 0.849 52 N CB 0.083 38.533 38.487 -0.062 0.000 1.012 52 N HN -0.405 7.812 8.380 -0.115 0.094 0.423 53 D N 0.355 120.732 120.400 -0.039 0.000 2.144 53 D HA -0.258 4.369 4.640 -0.022 0.000 0.199 53 D C 1.740 178.028 176.300 -0.019 0.000 0.984 53 D CA 2.960 56.944 54.000 -0.026 0.000 0.834 53 D CB 0.076 40.861 40.800 -0.026 0.000 0.955 53 D HN 0.157 8.389 8.370 -0.051 0.107 0.465 54 A N -1.093 121.715 122.820 -0.020 0.000 1.854 54 A HA -0.244 4.071 4.320 -0.009 0.000 0.214 54 A C 1.762 179.341 177.584 -0.008 0.000 1.192 54 A CA 2.569 54.599 52.037 -0.011 0.000 0.611 54 A CB 0.258 19.253 19.000 -0.008 0.000 0.832 54 A HN -0.234 7.785 8.150 -0.027 0.114 0.442 55 Q N -2.802 116.992 119.800 -0.010 0.000 2.224 55 Q HA -0.230 4.109 4.340 -0.001 0.000 0.203 55 Q C 0.466 176.462 176.000 -0.006 0.000 0.970 55 Q CA 1.144 56.944 55.803 -0.005 0.000 0.865 55 Q CB 0.513 29.248 28.738 -0.005 0.000 0.922 55 Q HN -0.140 8.010 8.270 -0.015 0.111 0.445 56 A N 0.808 123.622 122.820 -0.009 0.000 2.520 56 A HA -0.101 4.214 4.320 -0.007 0.000 0.235 56 A C -1.850 175.731 177.584 -0.005 0.000 1.065 56 A CA -1.562 50.470 52.037 -0.008 0.000 0.764 56 A CB -0.353 18.640 19.000 -0.011 0.000 1.002 56 A HN -0.593 7.521 8.150 -0.013 0.028 0.502 57 P HA -0.078 4.341 4.420 -0.002 0.000 0.272 57 P C -0.749 176.549 177.300 -0.003 0.000 1.254 57 P CA -0.167 62.931 63.100 -0.003 0.000 0.795 57 P CB 0.617 32.316 31.700 -0.002 0.000 1.022 58 K N 0.000 120.399 120.400 -0.002 0.000 2.780 58 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 58 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 58 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 58 K HN 0.000 8.249 8.250 -0.001 0.000 0.543