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 1x4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQLP SYRFNPNNHQ SEQTLCVVCM CDFESRQLLR VLPCNHEFHA DATA SEQUENCE KCVDKWLKAN RTCPICRADS GPSSG 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 3.959 3.960 -0.002 0.000 0.000 1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 2 S N 2.203 117.902 115.700 -0.001 0.000 2.573 2 S HA 0.248 4.718 4.470 -0.000 0.000 0.297 2 S C -0.698 173.902 174.600 0.000 0.000 1.280 2 S CA 1.095 59.294 58.200 -0.001 0.000 1.061 2 S CB 0.342 63.541 63.200 -0.002 0.000 0.812 2 S HN 0.534 8.843 8.310 -0.002 0.000 0.500 3 S N 2.837 118.538 115.700 0.001 0.000 2.537 3 S HA 0.185 4.657 4.470 0.003 0.000 0.271 3 S C -1.548 173.054 174.600 0.004 0.000 1.148 3 S CA -0.086 58.115 58.200 0.002 0.000 0.868 3 S CB 1.690 64.891 63.200 0.003 0.000 1.115 3 S HN 0.023 8.334 8.310 0.001 0.000 0.461 4 G N 2.433 111.236 108.800 0.005 0.000 2.289 4 G HA2 0.127 4.090 3.960 0.006 0.000 0.315 4 G HA3 0.127 4.090 3.960 0.006 0.000 0.315 4 G C -1.894 173.011 174.900 0.009 0.000 1.587 4 G CA 0.999 46.103 45.100 0.006 0.000 0.949 4 G HN 0.175 8.468 8.290 0.006 0.000 0.626 5 S N 3.453 119.159 115.700 0.009 0.000 2.653 5 S HA 0.200 4.678 4.470 0.013 0.000 0.268 5 S C 0.642 175.249 174.600 0.011 0.000 1.153 5 S CA -0.369 57.839 58.200 0.012 0.000 1.036 5 S CB 1.051 64.258 63.200 0.013 0.000 1.103 5 S HN -0.127 8.188 8.310 0.008 0.000 0.466 6 S N 5.546 121.253 115.700 0.012 0.000 2.345 6 S HA -0.017 4.459 4.470 0.009 0.000 0.220 6 S C 0.811 175.417 174.600 0.011 0.000 1.031 6 S CA 1.256 59.462 58.200 0.011 0.000 0.996 6 S CB 0.480 63.687 63.200 0.012 0.000 0.882 6 S HN 0.510 8.828 8.310 0.013 0.000 0.445 7 G N 1.390 110.198 108.800 0.013 0.000 2.542 7 G HA2 -0.074 3.894 3.960 0.013 0.000 0.223 7 G HA3 -0.074 3.892 3.960 0.010 0.000 0.223 7 G C -2.221 172.687 174.900 0.015 0.000 1.041 7 G CA -0.400 44.708 45.100 0.013 0.000 0.928 7 G HN -0.228 8.071 8.290 0.015 0.000 0.558 8 Q N -2.338 117.473 119.800 0.018 0.000 2.482 8 Q HA 0.253 4.604 4.340 0.019 0.000 0.286 8 Q C -1.240 174.776 176.000 0.026 0.000 1.007 8 Q CA -0.756 55.059 55.803 0.020 0.000 0.801 8 Q CB 3.155 31.905 28.738 0.019 0.000 1.455 8 Q HN -0.418 7.863 8.270 0.019 0.000 0.398 9 L N 2.052 123.292 121.223 0.028 0.000 2.418 9 L HA 0.311 4.676 4.340 0.041 0.000 0.265 9 L C -1.155 175.738 176.870 0.039 0.000 1.143 9 L CA -1.921 52.941 54.840 0.036 0.000 0.809 9 L CB 0.021 42.102 42.059 0.037 0.000 1.124 9 L HN 0.254 8.499 8.230 0.025 0.000 0.456 10 P HA 0.064 4.524 4.420 0.067 0.000 0.271 10 P C -1.310 176.029 177.300 0.066 0.000 1.226 10 P CA -0.320 62.827 63.100 0.079 0.000 0.765 10 P CB 0.124 31.896 31.700 0.120 0.000 0.835 11 S N 2.471 118.205 115.700 0.057 0.000 2.442 11 S HA 0.501 5.088 4.470 -0.083 -0.166 0.297 11 S C -0.723 173.931 174.600 0.090 0.000 1.131 11 S CA -2.052 56.152 58.200 0.007 0.000 1.092 11 S CB 1.068 64.275 63.200 0.012 0.000 0.998 11 S HN 0.010 8.359 8.310 0.064 0.000 0.478 12 Y N 1.273 121.580 120.300 0.013 0.000 2.592 12 Y HA 0.208 4.766 4.550 0.013 0.000 0.334 12 Y C -2.511 173.406 175.900 0.027 0.000 1.136 12 Y CA -1.286 56.820 58.100 0.010 0.000 1.042 12 Y CB 1.268 39.722 38.460 -0.009 0.000 1.325 12 Y HN -0.167 7.911 8.280 -0.335 0.000 0.457 13 R N 2.890 123.581 120.500 0.318 0.000 2.265 13 R HA 0.424 5.138 4.340 0.153 -0.282 0.314 13 R C -0.029 176.518 176.300 0.411 0.000 1.053 13 R CA -1.552 54.701 56.100 0.255 0.000 0.931 13 R CB 0.302 30.707 30.300 0.176 0.000 1.024 13 R HN 0.295 8.744 8.270 0.298 0.000 0.457 14 F N 6.050 126.128 119.950 0.214 0.000 2.650 14 F HA -0.234 4.543 4.527 0.417 0.000 0.355 14 F C -1.877 174.012 175.800 0.148 0.000 1.163 14 F CA 1.865 60.007 58.000 0.237 0.000 1.374 14 F CB 1.145 40.237 39.000 0.153 0.000 1.065 14 F HN -0.211 8.313 8.300 0.374 0.000 0.616 15 N N 4.034 122.131 118.700 -1.005 0.000 2.491 15 N HA 0.415 5.027 4.740 -0.213 0.000 0.274 15 N C -2.242 172.725 175.510 -0.905 0.000 1.023 15 N CA -2.030 50.640 53.050 -0.635 0.000 0.902 15 N CB 2.839 41.101 38.487 -0.376 0.000 1.267 15 N HN 0.358 7.744 8.380 -1.656 0.000 0.503 16 P HA 0.002 4.623 4.420 0.335 0.000 0.239 16 P C -0.816 176.468 177.300 -0.027 0.000 1.184 16 P CA 1.314 64.498 63.100 0.139 0.000 0.760 16 P CB 0.277 32.145 31.700 0.279 0.000 0.884 17 N N -1.403 117.235 118.700 -0.103 0.000 2.508 17 N HA -0.097 4.624 4.740 -0.031 0.000 0.186 17 N C -0.959 174.500 175.510 -0.085 0.000 1.034 17 N CA 0.132 53.141 53.050 -0.067 0.000 0.885 17 N CB 0.788 39.243 38.487 -0.052 0.000 1.135 17 N HN 0.214 8.404 8.380 -0.161 0.093 0.435 18 N N -0.494 118.118 118.700 -0.146 0.000 2.558 18 N HA -0.021 4.684 4.740 -0.058 0.000 0.242 18 N C -1.209 174.223 175.510 -0.129 0.000 0.979 18 N CA -0.766 52.215 53.050 -0.115 0.000 0.931 18 N CB -0.882 37.530 38.487 -0.125 0.000 1.122 18 N HN -0.155 8.103 8.380 -0.203 0.000 0.508 19 H N 7.413 126.400 119.070 -0.138 0.000 3.356 19 H HA -0.110 4.344 4.556 -0.171 0.000 0.260 19 H C 0.537 175.811 175.328 -0.090 0.000 1.570 19 H CA -0.370 55.616 56.048 -0.103 0.000 1.547 19 H CB -0.985 28.775 29.762 -0.004 0.000 1.774 19 H HN 0.441 8.771 8.280 0.083 0.000 0.542 20 Q N 2.991 122.801 119.800 0.017 0.000 2.197 20 Q HA -0.323 3.965 4.340 -0.086 0.000 0.211 20 Q C -0.263 175.712 176.000 -0.042 0.000 0.993 20 Q CA 2.117 57.887 55.803 -0.056 0.000 0.883 20 Q CB -0.110 28.552 28.738 -0.127 0.000 0.916 20 Q HN -0.256 7.948 8.270 -0.064 0.028 0.418 21 S N -0.703 114.978 115.700 -0.031 0.000 2.647 21 S HA 0.154 4.550 4.470 -0.124 0.000 0.300 21 S C -0.775 173.513 174.600 -0.521 0.000 1.129 21 S CA -1.131 56.982 58.200 -0.145 0.000 1.029 21 S CB 1.879 65.064 63.200 -0.025 0.000 1.007 21 S HN -0.312 8.046 8.310 0.124 0.026 0.484 22 E N 3.347 123.302 120.200 -0.407 0.000 2.136 22 E HA -0.457 3.581 4.350 -0.521 0.000 0.208 22 E C -0.618 175.664 176.600 -0.529 0.000 1.035 22 E CA 2.369 58.493 56.400 -0.460 0.000 0.838 22 E CB -0.049 29.542 29.700 -0.181 0.000 0.748 22 E HN 0.378 8.599 8.360 -0.233 0.000 0.459 23 Q N -0.635 119.022 119.800 -0.239 0.000 2.333 23 Q HA 0.074 4.439 4.340 0.042 0.000 0.268 23 Q C -1.311 174.748 176.000 0.098 0.000 1.007 23 Q CA -0.732 55.053 55.803 -0.029 0.000 0.810 23 Q CB 0.880 29.616 28.738 -0.003 0.000 1.264 23 Q HN -0.481 7.681 8.270 -0.178 0.001 0.452 24 T N 1.260 115.996 114.554 0.304 0.000 2.912 24 T HA 0.262 4.990 4.350 0.355 -0.165 0.326 24 T C -1.256 173.612 174.700 0.280 0.000 1.080 24 T CA -1.234 61.127 62.100 0.434 0.000 1.000 24 T CB 0.486 69.775 68.868 0.702 0.000 1.008 24 T HN 0.277 8.736 8.240 0.366 0.000 0.473 25 L N 2.500 123.805 121.223 0.136 0.000 2.424 25 L HA 0.336 4.266 4.340 -0.682 0.000 0.258 25 L C -2.009 174.599 176.870 -0.438 0.000 0.995 25 L CA -0.885 53.750 54.840 -0.341 0.000 0.821 25 L CB 3.790 45.722 42.059 -0.213 0.000 1.383 25 L HN 0.036 8.381 8.230 0.192 0.000 0.410 26 C N 4.627 123.493 119.300 -0.724 0.000 2.223 26 C HA 0.307 4.666 4.460 -0.168 0.000 0.324 26 C C 0.537 175.421 174.990 -0.175 0.000 1.196 26 C CA -1.233 57.567 59.018 -0.363 0.000 1.628 26 C CB -1.232 26.280 27.740 -0.380 0.000 2.229 26 C HN 0.209 7.842 8.230 -0.824 0.103 0.486 27 V N 9.150 128.992 119.914 -0.120 0.000 2.720 27 V HA -0.204 3.841 4.120 -0.125 0.000 0.256 27 V C 0.242 176.296 176.094 -0.067 0.000 1.082 27 V CA 2.275 64.518 62.300 -0.094 0.000 1.101 27 V CB 0.099 31.866 31.823 -0.092 0.000 0.693 27 V HN 0.765 8.846 8.190 -0.182 0.000 0.479 28 V N 1.274 121.195 119.914 0.013 0.000 2.229 28 V HA -0.288 3.774 4.120 -0.097 0.000 0.243 28 V C 0.261 176.371 176.094 0.027 0.000 1.042 28 V CA 3.149 65.451 62.300 0.005 0.000 1.000 28 V CB 0.097 31.985 31.823 0.108 0.000 0.637 28 V HN -0.115 8.104 8.190 0.120 0.043 0.446 29 C N -5.096 114.234 119.300 0.051 0.000 2.668 29 C HA 0.292 4.766 4.460 0.023 0.000 0.301 29 C C 0.460 175.434 174.990 -0.026 0.000 1.351 29 C CA -1.490 57.545 59.018 0.028 0.000 1.757 29 C CB 0.300 28.076 27.740 0.060 0.000 2.179 29 C HN -0.403 7.880 8.230 0.088 0.000 0.586 30 M N -2.297 117.268 119.600 -0.059 0.000 2.140 30 M HA -0.494 3.999 4.480 -0.121 -0.085 0.196 30 M C -1.436 174.791 176.300 -0.122 0.000 0.275 30 M CA 1.205 56.447 55.300 -0.096 0.000 0.375 30 M CB -3.162 29.397 32.600 -0.067 0.000 1.075 30 M HN -0.115 7.951 8.290 -0.050 0.194 0.944 31 C N -1.080 118.122 119.300 -0.164 0.000 2.626 31 C HA 0.218 4.578 4.460 -0.168 0.000 0.310 31 C C -1.486 173.259 174.990 -0.409 0.000 1.191 31 C CA -2.048 56.856 59.018 -0.189 0.000 1.517 31 C CB 3.324 31.015 27.740 -0.082 0.000 2.102 31 C HN -0.531 7.582 8.230 -0.165 0.017 0.479 32 D N 4.622 124.784 120.400 -0.397 0.000 2.360 32 D HA -0.080 4.014 4.640 -0.910 0.000 0.242 32 D C -1.258 174.683 176.300 -0.599 0.000 1.184 32 D CA -0.192 53.449 54.000 -0.598 0.000 0.930 32 D CB 0.490 41.096 40.800 -0.323 0.000 1.161 32 D HN -0.015 8.199 8.370 -0.260 0.000 0.447 33 F N -1.367 118.450 119.950 -0.221 0.000 2.399 33 F HA 0.096 4.685 4.527 0.102 0.000 0.334 33 F C 0.208 175.756 175.800 -0.421 0.000 1.097 33 F CA -0.268 57.618 58.000 -0.190 0.000 1.076 33 F CB 1.487 40.358 39.000 -0.215 0.000 1.162 33 F HN -0.102 7.831 8.300 -0.612 0.000 0.495 34 E N 1.773 121.936 120.200 -0.061 0.000 2.254 34 E HA 0.270 4.381 4.350 -0.398 0.000 0.261 34 E C -0.799 175.764 176.600 -0.062 0.000 1.051 34 E CA -1.043 55.243 56.400 -0.189 0.000 0.902 34 E CB 1.785 31.453 29.700 -0.052 0.000 1.168 34 E HN -0.152 8.496 8.360 0.153 -0.195 0.423 35 S N -0.109 115.626 115.700 0.059 0.000 2.585 35 S HA -0.251 4.719 4.470 0.623 -0.126 0.273 35 S C 0.483 175.202 174.600 0.197 0.000 1.339 35 S CA 1.235 59.635 58.200 0.333 0.000 1.028 35 S CB 0.172 63.571 63.200 0.333 0.000 0.906 35 S HN -0.113 8.189 8.310 -0.014 0.000 0.528 36 R N -1.005 119.617 120.500 0.203 0.000 3.531 36 R HA -0.449 3.968 4.340 0.128 0.000 0.280 36 R C -1.874 174.494 176.300 0.114 0.000 1.130 36 R CA 1.647 57.826 56.100 0.132 0.000 0.757 36 R CB -2.076 28.281 30.300 0.094 0.000 1.218 36 R HN 0.343 8.764 8.270 0.253 0.000 0.454 37 Q N -3.736 116.148 119.800 0.140 0.000 2.372 37 Q HA 0.149 4.541 4.340 0.085 0.000 0.273 37 Q C -1.210 174.844 176.000 0.090 0.000 1.078 37 Q CA -1.942 53.929 55.803 0.114 0.000 0.806 37 Q CB 3.491 32.316 28.738 0.144 0.000 1.332 37 Q HN -0.338 8.035 8.270 0.188 0.009 0.435 38 L N 4.582 125.843 121.223 0.063 0.000 2.600 38 L HA -0.054 4.282 4.340 -0.007 0.000 0.278 38 L C -1.495 175.379 176.870 0.005 0.000 1.139 38 L CA 0.580 55.432 54.840 0.020 0.000 0.933 38 L CB -0.417 41.658 42.059 0.027 0.000 1.266 38 L HN 0.496 8.764 8.230 0.063 0.000 0.471 39 L N 5.236 126.373 121.223 -0.143 0.000 2.298 39 L HA 0.432 4.803 4.340 -0.061 -0.068 0.268 39 L C -0.857 175.807 176.870 -0.343 0.000 1.010 39 L CA -1.419 53.269 54.840 -0.252 0.000 0.812 39 L CB 2.489 44.259 42.059 -0.483 0.000 1.331 39 L HN -0.360 7.737 8.230 -0.222 0.000 0.450 40 R N -3.132 117.193 120.500 -0.293 0.000 2.836 40 R HA 0.563 4.933 4.340 -0.203 -0.152 0.269 40 R C -1.978 174.266 176.300 -0.092 0.000 1.010 40 R CA -1.531 54.475 56.100 -0.157 0.000 0.930 40 R CB 5.006 35.306 30.300 -0.000 0.000 1.218 40 R HN 0.746 8.727 8.270 -0.313 0.100 0.473 41 V N 1.215 121.146 119.914 0.029 0.000 2.447 41 V HA 0.608 5.023 4.120 0.143 -0.210 0.292 41 V C -0.571 175.627 176.094 0.174 0.000 1.021 41 V CA -1.408 60.965 62.300 0.120 0.000 0.850 41 V CB 1.308 33.208 31.823 0.127 0.000 1.005 41 V HN 0.329 8.536 8.190 0.028 0.000 0.426 42 L N 7.208 128.612 121.223 0.301 0.000 2.482 42 L HA 0.068 4.490 4.340 0.137 0.000 0.273 42 L C 0.446 177.394 176.870 0.130 0.000 1.228 42 L CA -0.875 54.096 54.840 0.219 0.000 0.827 42 L CB -0.124 42.133 42.059 0.330 0.000 1.099 42 L HN 0.682 9.214 8.230 0.504 0.000 0.494 43 P HA -0.018 4.425 4.420 0.039 0.000 0.239 43 P C -1.010 176.301 177.300 0.019 0.000 1.184 43 P CA 1.406 64.533 63.100 0.045 0.000 0.760 43 P CB -0.499 31.224 31.700 0.038 0.000 0.884 44 C N -7.341 111.969 119.300 0.017 0.000 2.778 44 C HA 0.354 4.777 4.460 -0.060 0.000 0.294 44 C C -0.845 173.994 174.990 -0.252 0.000 1.331 44 C CA -2.592 56.381 59.018 -0.076 0.000 1.741 44 C CB -1.243 26.485 27.740 -0.021 0.000 2.106 44 C HN -0.201 7.957 8.230 0.076 0.118 0.603 45 N N -0.914 117.704 118.700 -0.137 0.000 2.806 45 N HA -0.393 4.316 4.740 -0.052 0.000 0.248 45 N C -2.133 173.255 175.510 -0.203 0.000 1.081 45 N CA 1.116 54.075 53.050 -0.152 0.000 0.680 45 N CB -2.519 35.863 38.487 -0.174 0.000 0.941 45 N HN -0.250 8.032 8.380 -0.036 0.076 0.554 46 H N -2.116 116.996 119.070 0.070 0.000 2.771 46 H HA 0.273 4.768 4.556 -0.102 0.000 0.361 46 H C -1.647 173.587 175.328 -0.157 0.000 1.108 46 H CA -1.562 54.467 56.048 -0.031 0.000 1.201 46 H CB 4.395 34.234 29.762 0.127 0.000 1.681 46 H HN -0.773 7.589 8.280 0.136 0.000 0.534 47 E N 2.305 122.341 120.200 -0.274 0.000 2.266 47 E HA 0.582 4.927 4.350 -0.263 -0.153 0.277 47 E C -0.857 175.269 176.600 -0.791 0.000 1.018 47 E CA -0.410 55.724 56.400 -0.442 0.000 0.840 47 E CB 1.238 30.667 29.700 -0.452 0.000 1.082 47 E HN 0.401 8.641 8.360 -0.200 0.000 0.395 48 F N -1.236 118.533 119.950 -0.301 0.000 2.745 48 F HA 0.236 4.937 4.527 0.290 0.000 0.316 48 F C -1.232 174.510 175.800 -0.096 0.000 1.155 48 F CA -0.726 57.265 58.000 -0.016 0.000 0.937 48 F CB 4.755 43.767 39.000 0.020 0.000 1.361 48 F HN 0.866 8.840 8.300 -0.385 0.094 0.472 49 H N 0.684 120.014 119.070 0.433 0.000 2.562 49 H HA 0.166 4.841 4.556 0.198 0.000 0.314 49 H C 0.642 176.054 175.328 0.140 0.000 1.079 49 H CA -0.315 55.888 56.048 0.258 0.000 1.349 49 H CB 1.256 31.173 29.762 0.259 0.000 1.432 49 H HN 0.648 9.258 8.280 0.550 0.000 0.479 50 A N 7.305 130.246 122.820 0.202 0.000 2.054 50 A HA -0.357 4.012 4.320 0.082 0.000 0.223 50 A C -0.153 177.498 177.584 0.111 0.000 1.169 50 A CA 3.042 55.144 52.037 0.108 0.000 0.655 50 A CB -0.202 18.834 19.000 0.059 0.000 0.812 50 A HN 0.154 8.419 8.150 0.191 0.000 0.462 51 K N -6.436 114.045 120.400 0.135 0.000 2.078 51 K HA -0.105 4.258 4.320 0.071 0.000 0.203 51 K C 1.438 178.112 176.600 0.124 0.000 1.043 51 K CA 1.854 58.197 56.287 0.094 0.000 0.960 51 K CB -0.211 32.316 32.500 0.045 0.000 0.761 51 K HN -0.279 8.033 8.250 0.182 0.048 0.448 52 C N 0.266 119.679 119.300 0.188 0.000 2.440 52 C HA -0.185 4.372 4.460 0.162 0.000 0.282 52 C C 2.228 177.331 174.990 0.190 0.000 1.223 52 C CA 4.179 63.318 59.018 0.203 0.000 1.744 52 C CB -1.958 25.954 27.740 0.288 0.000 2.061 52 C HN -0.182 8.195 8.230 0.244 0.000 0.456 53 V N 0.116 120.136 119.914 0.177 0.000 2.439 53 V HA -0.510 3.634 4.120 0.039 0.000 0.253 53 V C 1.247 177.410 176.094 0.115 0.000 1.074 53 V CA 4.092 66.441 62.300 0.082 0.000 1.076 53 V CB -0.504 31.316 31.823 -0.005 0.000 0.664 53 V HN -0.173 8.162 8.190 0.241 0.000 0.461 54 D N -1.408 119.055 120.400 0.105 0.000 2.144 54 D HA -0.226 4.449 4.640 0.059 0.000 0.200 54 D C 2.408 178.755 176.300 0.077 0.000 0.978 54 D CA 3.483 57.529 54.000 0.076 0.000 0.833 54 D CB -0.521 40.316 40.800 0.062 0.000 0.961 54 D HN -0.086 8.232 8.370 0.117 0.122 0.470 55 K N 0.056 120.521 120.400 0.107 0.000 2.186 55 K HA -0.115 4.237 4.320 0.053 0.000 0.202 55 K C 2.047 178.717 176.600 0.118 0.000 1.052 55 K CA 2.458 58.802 56.287 0.095 0.000 0.965 55 K CB 0.458 33.021 32.500 0.105 0.000 0.746 55 K HN -0.083 8.108 8.250 0.127 0.136 0.457 56 W N 0.161 121.450 121.300 -0.018 0.000 2.418 56 W HA -0.293 4.354 4.660 -0.021 0.000 0.319 56 W C 1.433 177.924 176.519 -0.048 0.000 1.183 56 W CA 3.333 60.657 57.345 -0.036 0.000 1.327 56 W CB 0.544 29.967 29.460 -0.061 0.000 1.163 56 W HN -0.025 8.256 8.180 0.305 0.082 0.479 57 L N -2.596 118.688 121.223 0.103 0.000 2.064 57 L HA -0.442 4.120 4.340 -0.035 -0.243 0.216 57 L C 2.104 178.900 176.870 -0.124 0.000 1.077 57 L CA 2.615 57.443 54.840 -0.020 0.000 0.766 57 L CB -0.474 41.609 42.059 0.039 0.000 0.890 57 L HN -0.080 8.311 8.230 0.267 0.000 0.435 58 K N -2.926 117.422 120.400 -0.087 0.000 2.074 58 K HA -0.287 3.991 4.320 -0.070 0.000 0.209 58 K C 1.113 177.619 176.600 -0.157 0.000 1.048 58 K CA 2.280 58.512 56.287 -0.092 0.000 0.926 58 K CB 0.147 32.616 32.500 -0.053 0.000 0.713 58 K HN -0.428 7.792 8.250 -0.033 0.010 0.444 59 A N -2.798 119.869 122.820 -0.255 0.000 1.878 59 A HA -0.000 4.188 4.320 -0.220 0.000 0.213 59 A C 0.323 177.662 177.584 -0.408 0.000 1.192 59 A CA 1.404 53.246 52.037 -0.324 0.000 0.619 59 A CB 0.963 19.729 19.000 -0.391 0.000 0.837 59 A HN -0.104 7.772 8.150 -0.269 0.113 0.446 60 N N -1.459 116.866 118.700 -0.624 0.000 2.480 60 N HA 0.136 4.686 4.740 -0.317 0.000 0.289 60 N C -1.233 174.090 175.510 -0.311 0.000 1.073 60 N CA -0.419 52.325 53.050 -0.510 0.000 0.885 60 N CB 1.808 39.872 38.487 -0.705 0.000 1.421 60 N HN 0.102 7.891 8.380 -0.802 0.110 0.503 61 R N 6.172 126.590 120.500 -0.136 0.000 4.902 61 R HA -0.040 4.280 4.340 -0.032 0.000 0.201 61 R C -1.172 175.146 176.300 0.030 0.000 2.020 61 R CA 0.074 56.150 56.100 -0.040 0.000 1.674 61 R CB -1.707 28.573 30.300 -0.033 0.000 1.349 61 R HN 0.591 8.783 8.270 -0.131 0.000 0.813 62 T N -6.976 107.646 114.554 0.115 0.000 2.787 62 T HA 0.260 4.681 4.350 0.118 0.000 0.297 62 T C -2.138 172.750 174.700 0.313 0.000 1.221 62 T CA -2.234 59.977 62.100 0.184 0.000 1.006 62 T CB 2.617 71.586 68.868 0.168 0.000 1.328 62 T HN -0.133 8.076 8.240 0.120 0.103 0.509 63 C N 1.764 121.173 119.300 0.182 0.000 2.394 63 C HA 0.341 4.739 4.460 -0.104 0.000 0.362 63 C C -0.517 174.490 174.990 0.029 0.000 1.268 63 C CA -2.505 56.550 59.018 0.061 0.000 1.828 63 C CB -0.018 27.807 27.740 0.141 0.000 2.442 63 C HN 0.410 8.733 8.230 0.155 0.000 0.549 64 P HA 0.014 4.281 4.420 -0.255 0.000 0.244 64 P C -1.507 175.649 177.300 -0.240 0.000 1.211 64 P CA 1.088 63.853 63.100 -0.557 0.000 0.760 64 P CB -0.484 30.240 31.700 -1.627 0.000 0.961 65 I N -2.085 118.438 120.570 -0.079 0.000 3.523 65 I HA 0.053 4.156 4.170 -0.112 0.000 0.244 65 I C 0.767 176.894 176.117 0.016 0.000 1.110 65 I CA 1.169 62.420 61.300 -0.082 0.000 1.517 65 I CB 1.475 39.303 38.000 -0.286 0.000 1.505 65 I HN -0.415 7.656 8.210 -0.018 0.128 0.460 66 C N -2.962 116.418 119.300 0.134 0.000 2.668 66 C HA 0.456 4.987 4.460 0.119 0.000 0.301 66 C C 0.189 175.257 174.990 0.130 0.000 1.351 66 C CA -2.046 57.071 59.018 0.165 0.000 1.757 66 C CB 0.790 28.692 27.740 0.271 0.000 2.179 66 C HN -0.369 7.978 8.230 0.196 0.000 0.586 67 R N -3.341 117.230 120.500 0.118 0.000 3.569 67 R HA -0.527 4.068 4.340 0.152 -0.164 0.260 67 R C -1.187 175.180 176.300 0.111 0.000 1.078 67 R CA 1.099 57.273 56.100 0.123 0.000 0.716 67 R CB -3.069 27.294 30.300 0.105 0.000 1.088 67 R HN -0.182 8.065 8.270 0.102 0.084 0.473 68 A N -1.469 121.423 122.820 0.120 0.000 2.350 68 A HA 0.043 4.410 4.320 0.078 0.000 0.293 68 A C -0.056 177.580 177.584 0.086 0.000 1.231 68 A CA -0.819 51.275 52.037 0.096 0.000 0.883 68 A CB 0.340 19.399 19.000 0.097 0.000 1.133 68 A HN -0.736 7.458 8.150 0.147 0.044 0.533 69 D N 5.793 126.234 120.400 0.067 0.000 2.661 69 D HA -0.303 4.374 4.640 0.063 0.000 0.244 69 D C 1.004 177.334 176.300 0.050 0.000 1.196 69 D CA 1.019 55.053 54.000 0.056 0.000 0.881 69 D CB 0.127 40.951 40.800 0.039 0.000 1.141 69 D HN 0.204 8.611 8.370 0.061 0.000 0.530 70 S N 7.087 122.818 115.700 0.052 0.000 2.348 70 S HA -0.242 4.257 4.470 0.048 0.000 0.221 70 S C 0.728 175.347 174.600 0.031 0.000 1.033 70 S CA 1.365 59.590 58.200 0.043 0.000 1.010 70 S CB 0.837 64.059 63.200 0.037 0.000 0.891 70 S HN 0.323 8.669 8.310 0.060 0.000 0.442 71 G N 1.721 110.536 108.800 0.025 0.000 2.130 71 G HA2 -0.215 3.755 3.960 0.017 0.000 0.222 71 G HA3 -0.215 3.756 3.960 0.019 0.000 0.222 71 G C -2.704 172.203 174.900 0.013 0.000 1.694 71 G CA -0.379 44.732 45.100 0.018 0.000 1.432 71 G HN -0.242 8.064 8.290 0.026 0.000 0.476 72 P HA 0.208 4.632 4.420 0.007 0.000 0.273 72 P C -1.749 175.555 177.300 0.008 0.000 1.250 72 P CA -0.495 62.610 63.100 0.009 0.000 0.793 72 P CB 0.713 32.420 31.700 0.011 0.000 1.011 73 S N -1.025 114.678 115.700 0.004 0.000 2.572 73 S HA 0.246 4.719 4.470 0.004 0.000 0.274 73 S C 0.520 175.121 174.600 0.001 0.000 1.150 73 S CA -1.013 57.187 58.200 0.001 0.000 0.944 73 S CB 2.375 65.571 63.200 -0.007 0.000 1.071 73 S HN -0.295 8.017 8.310 0.003 0.000 0.479 74 S N 3.932 119.634 115.700 0.003 0.000 2.368 74 S HA -0.126 4.347 4.470 0.005 0.000 0.224 74 S C 0.893 175.493 174.600 -0.000 0.000 1.029 74 S CA 1.006 59.208 58.200 0.004 0.000 0.988 74 S CB 0.233 63.438 63.200 0.008 0.000 0.838 74 S HN 0.220 8.532 8.310 0.005 0.000 0.462 75 G N 0.000 108.797 108.800 -0.005 0.000 5.446 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 75 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 75 G HN 0.000 8.287 8.290 -0.005 0.000 0.925