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 1v31_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVPE KFKLSTALMD VLGIEVETRP RIIAAIWHYV KARKLQNPND DATA SEQUENCE PSFFNCDAAL QKVFGEEKLK FTMVSQKISH HLSPPPPSGP SSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 0.521 116.226 115.700 0.008 0.000 3.770 2 S HA 0.142 4.616 4.470 0.007 0.000 0.238 2 S C 0.446 175.054 174.600 0.013 0.000 1.143 2 S CA 0.305 58.511 58.200 0.009 0.000 0.869 2 S CB 1.141 64.347 63.200 0.010 0.000 1.057 2 S HN 0.130 8.446 8.310 0.010 0.000 0.507 3 S N 1.623 117.333 115.700 0.017 0.000 2.482 3 S HA 0.305 4.789 4.470 0.024 0.000 0.303 3 S C -1.082 173.532 174.600 0.024 0.000 1.091 3 S CA -0.317 57.898 58.200 0.024 0.000 1.057 3 S CB 0.530 63.750 63.200 0.033 0.000 1.031 3 S HN -0.246 8.074 8.310 0.016 0.000 0.485 4 G N 2.217 111.032 108.800 0.026 0.000 2.539 4 G HA2 0.068 4.044 3.960 0.027 0.000 0.138 4 G HA3 0.068 4.038 3.960 0.017 0.000 0.138 4 G C -1.530 173.383 174.900 0.021 0.000 1.148 4 G CA 0.198 45.311 45.100 0.023 0.000 1.057 4 G HN -0.100 8.207 8.290 0.028 0.000 0.511 5 S N 1.207 116.915 115.700 0.013 0.000 2.293 5 S HA 0.145 4.618 4.470 0.005 0.000 0.154 5 S C -0.907 173.693 174.600 -0.001 0.000 1.602 5 S CA 0.108 58.312 58.200 0.006 0.000 1.260 5 S CB 0.962 64.168 63.200 0.009 0.000 1.270 5 S HN 0.078 8.394 8.310 0.011 0.000 0.416 6 S N 3.122 118.819 115.700 -0.005 0.000 2.438 6 S HA 0.116 4.582 4.470 -0.005 0.000 0.316 6 S C 0.415 175.007 174.600 -0.013 0.000 1.084 6 S CA -0.252 57.944 58.200 -0.007 0.000 1.107 6 S CB 0.380 63.576 63.200 -0.006 0.000 0.981 6 S HN -0.011 8.296 8.310 -0.006 0.000 0.466 7 G N 5.359 114.151 108.800 -0.013 0.000 2.531 7 G HA2 -0.292 3.660 3.960 -0.014 0.000 0.274 7 G HA3 -0.292 3.658 3.960 -0.018 0.000 0.274 7 G C -0.860 174.027 174.900 -0.021 0.000 1.159 7 G CA -0.390 44.700 45.100 -0.016 0.000 0.969 7 G HN 0.242 8.526 8.290 -0.010 0.000 0.554 8 V N 0.384 120.281 119.914 -0.028 0.000 3.209 8 V HA 0.019 4.120 4.120 -0.032 0.000 0.305 8 V C -1.680 174.389 176.094 -0.042 0.000 1.127 8 V CA -1.518 60.761 62.300 -0.036 0.000 1.235 8 V CB 0.146 31.944 31.823 -0.042 0.000 0.987 8 V HN 0.023 8.196 8.190 -0.027 0.000 0.499 9 P HA 0.123 4.519 4.420 -0.039 0.000 0.307 9 P C -1.502 175.739 177.300 -0.099 0.000 1.306 9 P CA -0.322 62.746 63.100 -0.053 0.000 0.742 9 P CB 0.684 32.358 31.700 -0.043 0.000 1.349 10 E N -1.566 118.557 120.200 -0.128 0.000 2.210 10 E HA 0.151 4.323 4.350 -0.296 0.000 0.266 10 E C -1.597 174.722 176.600 -0.469 0.000 0.883 10 E CA -1.203 55.014 56.400 -0.304 0.000 0.761 10 E CB 1.250 30.790 29.700 -0.268 0.000 1.156 10 E HN 0.197 8.512 8.360 -0.074 0.000 0.412 11 K N 2.360 122.383 120.400 -0.628 0.000 2.318 11 K HA 0.652 4.915 4.320 -0.327 -0.140 0.249 11 K C -1.230 174.919 176.600 -0.751 0.000 0.942 11 K CA -1.309 54.677 56.287 -0.503 0.000 0.808 11 K CB 3.154 35.528 32.500 -0.210 0.000 1.189 11 K HN 0.271 8.183 8.250 -0.562 0.000 0.428 12 F N -0.083 119.858 119.950 -0.015 0.000 2.540 12 F HA 0.506 5.160 4.527 -0.010 -0.132 0.317 12 F C -0.535 175.259 175.800 -0.010 0.000 1.104 12 F CA -1.672 56.322 58.000 -0.009 0.000 0.913 12 F CB 3.363 42.361 39.000 -0.003 0.000 1.170 12 F HN 0.948 9.233 8.300 0.149 0.104 0.450 13 K N 3.179 123.664 120.400 0.142 0.000 2.416 13 K HA 0.098 4.623 4.320 0.052 -0.173 0.283 13 K C -0.405 176.246 176.600 0.085 0.000 1.037 13 K CA -0.091 56.244 56.287 0.079 0.000 0.995 13 K CB 0.825 33.353 32.500 0.048 0.000 0.938 13 K HN 0.745 8.964 8.250 0.132 0.110 0.475 14 L N 5.837 127.089 121.223 0.048 0.000 2.436 14 L HA -0.084 4.277 4.340 0.036 0.000 0.265 14 L C -0.446 176.430 176.870 0.010 0.000 1.168 14 L CA 0.568 55.421 54.840 0.021 0.000 0.815 14 L CB 0.898 42.948 42.059 -0.015 0.000 1.109 14 L HN -0.181 8.068 8.230 0.032 0.000 0.462 15 S N 0.742 116.437 115.700 -0.008 0.000 2.645 15 S HA 0.126 4.612 4.470 0.026 0.000 0.266 15 S C 0.702 175.276 174.600 -0.044 0.000 1.258 15 S CA -0.681 57.515 58.200 -0.006 0.000 0.990 15 S CB 1.658 64.863 63.200 0.007 0.000 0.967 15 S HN -0.071 8.219 8.310 -0.032 0.000 0.556 16 T N 2.569 117.107 114.554 -0.027 0.000 2.720 16 T HA -0.332 3.998 4.350 -0.032 0.000 0.268 16 T C 1.346 176.007 174.700 -0.064 0.000 1.037 16 T CA 4.790 66.869 62.100 -0.035 0.000 1.144 16 T CB -0.590 68.269 68.868 -0.016 0.000 0.864 16 T HN 0.452 8.690 8.240 -0.003 0.000 0.444 17 A N 1.108 123.874 122.820 -0.090 0.000 1.874 17 A HA -0.116 4.151 4.320 -0.088 0.000 0.214 17 A C 2.096 179.573 177.584 -0.179 0.000 1.189 17 A CA 2.497 54.460 52.037 -0.124 0.000 0.615 17 A CB -0.818 18.097 19.000 -0.141 0.000 0.830 17 A HN -0.580 7.520 8.150 -0.083 0.000 0.443 18 L N -1.099 119.980 121.223 -0.239 0.000 2.127 18 L HA -0.334 3.826 4.340 -0.300 0.000 0.211 18 L C 2.011 178.772 176.870 -0.181 0.000 1.089 18 L CA 3.165 57.851 54.840 -0.257 0.000 0.757 18 L CB -0.126 41.768 42.059 -0.276 0.000 0.899 18 L HN 0.431 8.512 8.230 -0.248 0.000 0.434 19 M N -2.958 116.563 119.600 -0.131 0.000 2.319 19 M HA -0.347 4.068 4.480 -0.108 0.000 0.265 19 M C 1.029 177.259 176.300 -0.116 0.000 1.068 19 M CA 4.147 59.384 55.300 -0.106 0.000 1.118 19 M CB -0.270 32.289 32.600 -0.067 0.000 1.395 19 M HN 0.547 8.549 8.290 -0.116 0.219 0.435 20 D N -1.365 118.967 120.400 -0.113 0.000 2.347 20 D HA -0.129 4.463 4.640 -0.079 0.000 0.213 20 D C 1.119 177.333 176.300 -0.143 0.000 0.985 20 D CA 2.635 56.577 54.000 -0.096 0.000 0.879 20 D CB -0.209 40.554 40.800 -0.062 0.000 0.919 20 D HN -0.700 7.462 8.370 -0.113 0.141 0.526 21 V N -2.413 117.366 119.914 -0.224 0.000 2.331 21 V HA -0.230 3.711 4.120 -0.299 0.000 0.242 21 V C 0.389 176.036 176.094 -0.745 0.000 1.034 21 V CA 1.530 63.588 62.300 -0.405 0.000 1.027 21 V CB 0.807 32.438 31.823 -0.319 0.000 0.667 21 V HN -0.588 7.289 8.190 -0.209 0.188 0.457 22 L N -4.048 116.890 121.223 -0.474 0.000 2.276 22 L HA 0.079 4.077 4.340 -0.571 0.000 0.194 22 L C 0.937 177.676 176.870 -0.219 0.000 1.099 22 L CA 0.648 55.253 54.840 -0.392 0.000 0.800 22 L CB 0.916 42.826 42.059 -0.248 0.000 0.994 22 L HN -0.627 7.408 8.230 -0.325 0.000 0.475 23 G N -2.966 105.740 108.800 -0.155 0.000 2.245 23 G HA2 -0.276 3.784 3.960 -0.087 0.000 0.116 23 G HA3 -0.276 3.634 3.960 -0.084 0.000 0.116 23 G C -0.811 174.046 174.900 -0.072 0.000 1.054 23 G CA -0.439 44.603 45.100 -0.097 0.000 0.728 23 G HN 0.009 8.205 8.290 -0.156 0.000 0.483 24 I N -5.051 115.475 120.570 -0.074 0.000 3.709 24 I HA 0.619 4.761 4.170 -0.046 0.000 0.274 24 I C -1.648 174.445 176.117 -0.040 0.000 1.240 24 I CA -2.511 58.758 61.300 -0.052 0.000 1.076 24 I CB 1.596 39.566 38.000 -0.050 0.000 1.389 24 I HN -0.853 7.303 8.210 -0.090 0.000 0.529 25 E N -1.686 118.498 120.200 -0.027 0.000 2.783 25 E HA 0.149 4.488 4.350 -0.019 0.000 0.205 25 E C -1.666 174.931 176.600 -0.005 0.000 0.955 25 E CA 0.807 57.197 56.400 -0.017 0.000 1.594 25 E CB 4.166 33.855 29.700 -0.018 0.000 1.686 25 E HN 0.248 8.594 8.360 -0.025 0.000 0.902 26 V N -1.578 118.332 119.914 -0.008 0.000 2.462 26 V HA 0.422 4.551 4.120 0.014 0.000 0.288 26 V C -1.111 174.983 176.094 -0.001 0.000 1.020 26 V CA -1.666 60.632 62.300 -0.003 0.000 0.857 26 V CB 0.198 32.010 31.823 -0.020 0.000 1.013 26 V HN -0.443 7.738 8.190 -0.015 0.000 0.431 27 E N 6.027 126.245 120.200 0.031 0.000 2.440 27 E HA 0.452 4.806 4.350 0.008 0.000 0.263 27 E C -1.678 174.985 176.600 0.105 0.000 0.938 27 E CA -1.924 54.499 56.400 0.038 0.000 0.831 27 E CB 4.172 33.888 29.700 0.025 0.000 1.456 27 E HN -0.163 8.235 8.360 0.064 0.000 0.427 28 T N -3.186 111.431 114.554 0.105 0.000 2.914 28 T HA 0.402 5.045 4.350 0.209 -0.167 0.313 28 T C 1.274 176.162 174.700 0.314 0.000 1.137 28 T CA -1.273 60.946 62.100 0.198 0.000 0.946 28 T CB 1.656 70.576 68.868 0.086 0.000 1.558 28 T HN 0.009 8.281 8.240 0.053 0.000 0.565 29 R N -0.852 119.829 120.500 0.302 0.000 2.066 29 R HA 0.050 4.341 4.340 -0.081 0.000 0.224 29 R C -0.573 175.708 176.300 -0.031 0.000 1.122 29 R CA 5.044 61.182 56.100 0.064 0.000 0.974 29 R CB -1.526 28.802 30.300 0.047 0.000 0.871 29 R HN 0.629 9.085 8.270 0.309 0.000 0.435 30 P HA 0.006 4.312 4.420 -0.191 0.000 0.214 30 P C 1.494 178.701 177.300 -0.155 0.000 1.167 30 P CA 2.569 65.590 63.100 -0.133 0.000 0.882 30 P CB -0.499 31.133 31.700 -0.113 0.000 0.777 31 R N -2.243 118.206 120.500 -0.085 0.000 2.165 31 R HA -0.398 3.885 4.340 -0.095 0.000 0.254 31 R C 2.739 178.988 176.300 -0.085 0.000 1.153 31 R CA 3.555 59.609 56.100 -0.077 0.000 0.971 31 R CB -0.456 29.824 30.300 -0.035 0.000 0.878 31 R HN -0.440 7.802 8.270 -0.047 0.000 0.449 32 I N -1.311 119.222 120.570 -0.062 0.000 2.141 32 I HA -0.438 3.706 4.170 -0.044 0.000 0.236 32 I C 1.608 177.678 176.117 -0.079 0.000 1.071 32 I CA 3.214 64.484 61.300 -0.050 0.000 1.345 32 I CB -0.098 37.891 38.000 -0.018 0.000 1.066 32 I HN -0.821 7.361 8.210 -0.037 0.006 0.406 33 I N -0.612 119.881 120.570 -0.128 0.000 2.181 33 I HA -0.669 3.512 4.170 0.018 0.000 0.247 33 I C 2.132 177.931 176.117 -0.530 0.000 1.081 33 I CA 4.136 65.312 61.300 -0.207 0.000 1.340 33 I CB -0.452 37.396 38.000 -0.254 0.000 1.036 33 I HN -0.635 7.505 8.210 -0.116 0.000 0.417 34 A N -0.937 121.550 122.820 -0.556 0.000 1.872 34 A HA -0.400 3.417 4.320 -0.839 0.000 0.214 34 A C 1.294 178.852 177.584 -0.043 0.000 1.187 34 A CA 2.971 54.728 52.037 -0.467 0.000 0.614 34 A CB -0.802 17.998 19.000 -0.332 0.000 0.826 34 A HN 0.797 8.578 8.150 -0.414 0.121 0.442 35 A N -1.311 121.485 122.820 -0.039 0.000 1.997 35 A HA -0.393 3.947 4.320 0.034 0.000 0.221 35 A C 2.184 179.862 177.584 0.156 0.000 1.172 35 A CA 3.006 55.062 52.037 0.032 0.000 0.645 35 A CB -0.678 18.302 19.000 -0.034 0.000 0.813 35 A HN 0.338 8.233 8.150 -0.097 0.197 0.454 36 I N -3.544 117.135 120.570 0.181 0.000 2.480 36 I HA -0.317 4.036 4.170 0.304 0.000 0.251 36 I C 1.173 177.543 176.117 0.422 0.000 1.124 36 I CA 3.486 64.962 61.300 0.293 0.000 1.444 36 I CB -0.217 37.948 38.000 0.274 0.000 1.098 36 I HN 0.143 8.276 8.210 0.099 0.136 0.428 37 W N -0.409 120.990 121.300 0.165 0.000 2.354 37 W HA -0.310 4.583 4.660 0.388 0.000 0.315 37 W C 2.371 178.981 176.519 0.152 0.000 1.206 37 W CA 3.062 60.522 57.345 0.191 0.000 1.290 37 W CB -1.265 28.235 29.460 0.067 0.000 1.152 37 W HN -0.737 7.620 8.180 0.497 0.122 0.489 38 H N 0.048 119.297 119.070 0.298 0.000 2.256 38 H HA -0.475 4.170 4.556 0.149 0.000 0.299 38 H C 1.734 177.170 175.328 0.181 0.000 1.071 38 H CA 4.470 60.629 56.048 0.186 0.000 1.280 38 H CB 0.446 30.291 29.762 0.138 0.000 1.370 38 H HN 0.448 9.012 8.280 0.474 0.000 0.490 39 Y N -0.334 120.162 120.300 0.326 0.000 2.062 39 Y HA -0.607 4.102 4.550 0.265 0.000 0.276 39 Y C 1.778 177.736 175.900 0.097 0.000 1.189 39 Y CA 3.175 61.395 58.100 0.200 0.000 1.130 39 Y CB -0.549 37.982 38.460 0.118 0.000 0.959 39 Y HN -0.344 8.271 8.280 0.559 0.000 0.499 40 V N -0.878 119.037 119.914 0.002 0.000 2.220 40 V HA -0.712 3.219 4.120 -0.315 0.000 0.250 40 V C 2.180 178.215 176.094 -0.099 0.000 1.056 40 V CA 5.497 67.705 62.300 -0.152 0.000 1.016 40 V CB -0.304 31.420 31.823 -0.164 0.000 0.639 40 V HN 0.443 8.646 8.190 0.217 0.117 0.446 41 K N -0.765 119.635 120.400 0.001 0.000 2.032 41 K HA -0.461 3.864 4.320 0.008 0.000 0.209 41 K C 2.739 179.275 176.600 -0.108 0.000 1.048 41 K CA 3.591 59.856 56.287 -0.037 0.000 0.927 41 K CB -0.403 32.061 32.500 -0.060 0.000 0.712 41 K HN -0.620 7.677 8.250 0.078 0.000 0.441 42 A N 0.415 123.147 122.820 -0.147 0.000 1.927 42 A HA -0.217 4.028 4.320 -0.126 0.000 0.220 42 A C 1.623 179.142 177.584 -0.109 0.000 1.185 42 A CA 2.713 54.684 52.037 -0.109 0.000 0.639 42 A CB -0.613 18.417 19.000 0.050 0.000 0.820 42 A HN 0.759 8.642 8.150 -0.137 0.185 0.451 43 R N -4.493 115.881 120.500 -0.210 0.000 2.423 43 R HA 0.065 4.320 4.340 -0.142 0.000 0.248 43 R C -0.807 175.417 176.300 -0.126 0.000 1.019 43 R CA -1.142 54.830 56.100 -0.213 0.000 1.119 43 R CB -0.401 29.651 30.300 -0.413 0.000 1.176 43 R HN -0.029 7.869 8.270 -0.294 0.196 0.526 44 K N -3.890 116.458 120.400 -0.085 0.000 3.177 44 K HA -0.350 4.013 4.320 -0.028 -0.060 0.266 44 K C -0.183 176.402 176.600 -0.025 0.000 0.937 44 K CA 1.402 57.665 56.287 -0.041 0.000 0.702 44 K CB -2.756 29.726 32.500 -0.029 0.000 1.365 44 K HN 0.391 8.370 8.250 -0.089 0.218 0.466 45 L N -4.843 116.363 121.223 -0.029 0.000 2.354 45 L HA -0.001 4.345 4.340 0.011 0.000 0.212 45 L C 0.848 177.770 176.870 0.087 0.000 1.091 45 L CA 0.508 55.355 54.840 0.012 0.000 0.828 45 L CB 1.317 43.359 42.059 -0.029 0.000 0.973 45 L HN 0.257 8.335 8.230 -0.056 0.118 0.461 46 Q N -0.730 119.142 119.800 0.120 0.000 2.394 46 Q HA -0.428 4.092 4.340 0.299 0.000 0.347 46 Q C -0.564 175.514 176.000 0.129 0.000 1.144 46 Q CA 1.324 57.250 55.803 0.204 0.000 1.050 46 Q CB 0.217 29.080 28.738 0.208 0.000 1.188 46 Q HN -0.484 7.840 8.270 0.089 0.000 0.406 47 N N 5.773 124.553 118.700 0.134 0.000 2.438 47 N HA 0.358 5.127 4.740 0.048 0.000 0.282 47 N C -1.259 174.293 175.510 0.071 0.000 1.037 47 N CA -2.161 50.932 53.050 0.071 0.000 0.942 47 N CB 2.601 41.112 38.487 0.040 0.000 1.136 47 N HN -0.255 8.234 8.380 0.180 0.000 0.481 48 P HA 0.030 4.472 4.420 0.037 0.000 0.217 48 P C 0.545 177.858 177.300 0.022 0.000 1.154 48 P CA 1.673 64.790 63.100 0.029 0.000 0.841 48 P CB 0.738 32.446 31.700 0.014 0.000 0.788 49 N N -1.126 117.577 118.700 0.006 0.000 2.061 49 N HA -0.250 4.486 4.740 -0.006 0.000 0.193 49 N C -0.036 175.483 175.510 0.015 0.000 1.030 49 N CA 2.131 55.178 53.050 -0.005 0.000 0.856 49 N CB 0.297 38.763 38.487 -0.035 0.000 1.023 49 N HN -0.249 8.234 8.380 -0.002 -0.104 0.424 50 D N -3.259 117.164 120.400 0.039 0.000 2.549 50 D HA 0.387 5.070 4.640 0.071 0.000 0.251 50 D C -2.176 174.198 176.300 0.123 0.000 1.153 50 D CA -2.284 51.770 54.000 0.090 0.000 0.861 50 D CB 2.866 43.765 40.800 0.166 0.000 1.207 50 D HN -0.764 7.783 8.370 0.033 -0.157 0.543 51 P HA 0.134 4.660 4.420 0.176 0.000 0.236 51 P C -0.465 176.980 177.300 0.241 0.000 1.177 51 P CA 0.798 63.981 63.100 0.139 0.000 0.773 51 P CB 0.798 32.529 31.700 0.052 0.000 0.878 52 S N -3.656 112.141 115.700 0.162 0.000 2.470 52 S HA 0.007 4.642 4.470 0.275 0.000 0.222 52 S C -0.646 173.857 174.600 -0.162 0.000 1.024 52 S CA 0.742 59.006 58.200 0.107 0.000 0.931 52 S CB 0.402 63.558 63.200 -0.073 0.000 0.791 52 S HN -0.047 8.283 8.310 0.121 0.052 0.513 53 F N -0.734 119.089 119.950 -0.212 0.000 2.408 53 F HA 0.559 4.783 4.527 -0.839 -0.201 0.325 53 F C -0.891 174.590 175.800 -0.532 0.000 1.082 53 F CA -0.048 57.626 58.000 -0.543 0.000 1.032 53 F CB 3.574 42.347 39.000 -0.379 0.000 1.259 53 F HN -1.018 7.272 8.300 0.162 0.107 0.503 54 F N -4.109 115.675 119.950 -0.277 0.000 2.608 54 F HA 0.449 4.977 4.527 -0.158 -0.096 0.309 54 F C -2.148 173.576 175.800 -0.128 0.000 1.103 54 F CA -2.400 55.432 58.000 -0.280 0.000 0.954 54 F CB 1.715 40.368 39.000 -0.578 0.000 1.267 54 F HN 0.641 8.278 8.300 -1.104 0.000 0.444 55 N N 0.914 119.714 118.700 0.166 0.000 2.399 55 N HA 0.009 4.773 4.740 0.040 0.000 0.250 55 N C -0.280 175.359 175.510 0.214 0.000 1.272 55 N CA 1.057 54.175 53.050 0.113 0.000 0.928 55 N CB 1.806 40.326 38.487 0.056 0.000 1.158 55 N HN 0.398 8.771 8.380 0.140 0.091 0.463 56 C N -0.084 119.307 119.300 0.152 0.000 2.365 56 C HA 0.237 4.851 4.460 0.256 0.000 0.349 56 C C -0.815 174.240 174.990 0.109 0.000 1.191 56 C CA -1.629 57.498 59.018 0.182 0.000 2.114 56 C CB 2.559 30.411 27.740 0.187 0.000 2.367 56 C HN -0.041 8.245 8.230 0.094 0.000 0.530 57 D N 2.311 122.777 120.400 0.111 0.000 2.290 57 D HA -0.094 4.568 4.640 0.037 0.000 0.224 57 D C 0.550 176.899 176.300 0.082 0.000 0.967 57 D CA 2.061 56.101 54.000 0.067 0.000 0.893 57 D CB 0.611 41.439 40.800 0.047 0.000 1.037 57 D HN 0.081 8.546 8.370 0.158 0.000 0.477 58 A N -5.863 117.023 122.820 0.111 0.000 2.406 58 A HA -0.096 4.273 4.320 0.082 0.000 0.216 58 A C -0.909 176.730 177.584 0.092 0.000 2.848 58 A CA 1.124 53.214 52.037 0.089 0.000 1.539 58 A CB -0.547 18.493 19.000 0.068 0.000 0.422 58 A HN -0.424 7.815 8.150 0.147 0.000 0.522 59 A N -1.162 121.729 122.820 0.118 0.000 2.147 59 A HA 0.060 4.405 4.320 0.042 0.000 0.211 59 A C 1.362 178.988 177.584 0.071 0.000 1.160 59 A CA 1.766 53.850 52.037 0.079 0.000 0.781 59 A CB -0.301 18.747 19.000 0.080 0.000 0.842 59 A HN 0.451 8.697 8.150 0.161 0.000 0.475 60 L N -2.079 119.247 121.223 0.172 0.000 2.240 60 L HA -0.259 4.154 4.340 0.122 0.000 0.211 60 L C 1.533 178.556 176.870 0.255 0.000 1.106 60 L CA 2.284 57.271 54.840 0.244 0.000 0.793 60 L CB -0.305 42.006 42.059 0.420 0.000 0.927 60 L HN -0.314 8.014 8.230 0.208 0.028 0.446 61 Q N -0.769 119.146 119.800 0.192 0.000 1.965 61 Q HA -0.295 4.200 4.340 0.258 0.000 0.200 61 Q C 1.843 177.899 176.000 0.094 0.000 0.981 61 Q CA 3.013 58.919 55.803 0.172 0.000 0.834 61 Q CB -0.211 28.599 28.738 0.120 0.000 0.900 61 Q HN 0.086 8.431 8.270 0.160 0.021 0.426 62 K N -3.336 117.087 120.400 0.038 0.000 2.207 62 K HA -0.282 4.054 4.320 0.026 0.000 0.208 62 K C 1.796 178.367 176.600 -0.048 0.000 1.046 62 K CA 2.169 58.457 56.287 0.001 0.000 0.929 62 K CB -0.144 32.346 32.500 -0.016 0.000 0.720 62 K HN -0.209 8.067 8.250 0.043 0.000 0.463 63 V N -2.843 116.968 119.914 -0.171 0.000 2.231 63 V HA -0.258 3.507 4.120 -0.592 0.000 0.240 63 V C 1.348 177.354 176.094 -0.147 0.000 1.039 63 V CA 3.498 65.513 62.300 -0.476 0.000 0.998 63 V CB 0.367 31.673 31.823 -0.862 0.000 0.639 63 V HN -0.749 7.232 8.190 -0.132 0.130 0.451 64 F N -3.914 116.127 119.950 0.153 0.000 2.148 64 F HA -0.011 4.640 4.527 0.206 0.000 0.285 64 F C 1.044 176.903 175.800 0.097 0.000 1.092 64 F CA 1.309 59.404 58.000 0.159 0.000 1.218 64 F CB 0.797 39.884 39.000 0.146 0.000 1.059 64 F HN -0.081 8.159 8.300 -0.100 0.000 0.490 65 G N -4.150 104.828 108.800 0.296 0.000 2.229 65 G HA2 -0.209 3.867 3.960 0.129 0.000 0.189 65 G HA3 -0.209 3.828 3.960 0.128 0.000 0.189 65 G C -1.304 173.676 174.900 0.133 0.000 1.000 65 G CA -0.492 44.706 45.100 0.162 0.000 0.663 65 G HN -0.187 8.293 8.290 0.370 0.032 0.493 66 E N 0.120 120.417 120.200 0.161 0.000 2.242 66 E HA 0.197 4.575 4.350 0.048 0.000 0.275 66 E C 0.323 176.960 176.600 0.062 0.000 1.002 66 E CA -1.210 55.233 56.400 0.072 0.000 0.841 66 E CB 1.236 30.950 29.700 0.025 0.000 1.109 66 E HN -0.348 8.116 8.360 0.257 0.050 0.394 67 E N 0.919 121.126 120.200 0.011 0.000 2.097 67 E HA -0.432 3.941 4.350 0.039 0.000 0.196 67 E C -1.108 175.488 176.600 -0.007 0.000 1.000 67 E CA 2.477 58.879 56.400 0.004 0.000 0.804 67 E CB 0.404 30.084 29.700 -0.034 0.000 0.740 67 E HN 0.386 8.741 8.360 -0.009 0.000 0.454 68 K N -4.150 116.200 120.400 -0.085 0.000 2.509 68 K HA 0.531 4.886 4.320 -0.105 -0.098 0.266 68 K C -1.797 174.648 176.600 -0.259 0.000 0.987 68 K CA -1.092 55.092 56.287 -0.171 0.000 0.868 68 K CB 3.598 35.975 32.500 -0.205 0.000 1.421 68 K HN -0.919 7.266 8.250 -0.105 0.001 0.444 69 L N -1.013 119.798 121.223 -0.686 0.000 2.502 69 L HA 0.397 4.657 4.340 -0.134 0.000 0.253 69 L C -2.298 173.680 176.870 -1.486 0.000 1.070 69 L CA -1.125 53.234 54.840 -0.801 0.000 0.871 69 L CB 5.113 46.598 42.059 -0.957 0.000 1.487 69 L HN 0.084 7.541 8.230 -1.288 0.000 0.408 70 K N -1.325 118.272 120.400 -1.339 0.000 2.126 70 K HA 0.193 3.642 4.320 -1.702 -0.150 0.257 70 K C 1.237 177.492 176.600 -0.575 0.000 1.007 70 K CA 0.461 55.953 56.287 -1.325 0.000 0.928 70 K CB 0.674 32.500 32.500 -1.123 0.000 1.013 70 K HN 0.001 7.710 8.250 -0.902 0.000 0.473 71 F N -0.689 119.073 119.950 -0.313 0.000 2.661 71 F HA -0.158 4.471 4.527 0.171 0.000 0.298 71 F C 1.339 177.161 175.800 0.036 0.000 1.137 71 F CA 2.895 60.762 58.000 -0.222 0.000 1.454 71 F CB 0.052 38.584 39.000 -0.780 0.000 1.103 71 F HN 0.870 8.887 8.300 -0.320 0.091 0.577 72 T N -3.578 111.062 114.554 0.143 0.000 3.046 72 T HA -0.125 4.506 4.350 0.468 0.000 0.242 72 T C 2.230 177.027 174.700 0.162 0.000 1.018 72 T CA 2.534 64.773 62.100 0.230 0.000 1.131 72 T CB 0.525 69.452 68.868 0.098 0.000 0.904 72 T HN -0.278 7.881 8.240 -0.066 0.041 0.459 73 M N 1.962 121.568 119.600 0.010 0.000 2.202 73 M HA -0.263 4.228 4.480 0.018 0.000 0.262 73 M C 2.011 178.376 176.300 0.108 0.000 1.063 73 M CA 2.732 58.030 55.300 -0.003 0.000 1.097 73 M CB -1.157 31.355 32.600 -0.146 0.000 1.382 73 M HN -0.294 7.924 8.290 -0.120 0.000 0.413 74 V N 0.149 120.179 119.914 0.195 0.000 2.363 74 V HA -0.616 3.758 4.120 0.425 0.000 0.254 74 V C 1.800 178.081 176.094 0.313 0.000 1.074 74 V CA 4.162 66.684 62.300 0.370 0.000 1.069 74 V CB -0.949 31.201 31.823 0.544 0.000 0.659 74 V HN -0.457 7.835 8.190 0.194 0.014 0.455 75 S N -0.404 115.434 115.700 0.231 0.000 2.356 75 S HA -0.279 4.254 4.470 0.105 0.000 0.223 75 S C 1.036 175.697 174.600 0.103 0.000 1.032 75 S CA 3.612 61.892 58.200 0.134 0.000 1.005 75 S CB -0.037 63.229 63.200 0.110 0.000 0.867 75 S HN -0.059 8.287 8.310 0.255 0.118 0.449 76 Q N -3.002 116.865 119.800 0.112 0.000 2.225 76 Q HA 0.097 4.478 4.340 0.069 0.000 0.222 76 Q C 0.148 176.230 176.000 0.137 0.000 0.887 76 Q CA 0.960 56.818 55.803 0.092 0.000 0.958 76 Q CB -0.723 28.055 28.738 0.066 0.000 1.058 76 Q HN -0.067 8.177 8.270 0.117 0.095 0.459 77 K N -1.779 118.750 120.400 0.214 0.000 2.606 77 K HA 0.134 4.601 4.320 0.244 0.000 0.199 77 K C 1.179 177.984 176.600 0.343 0.000 1.403 77 K CA 0.724 57.210 56.287 0.332 0.000 1.011 77 K CB 3.115 35.928 32.500 0.523 0.000 1.623 77 K HN -0.190 7.991 8.250 0.221 0.202 0.512 78 I N -1.954 118.825 120.570 0.349 0.000 2.394 78 I HA -0.203 4.175 4.170 0.346 0.000 0.251 78 I C 1.492 177.687 176.117 0.129 0.000 1.136 78 I CA 3.025 64.476 61.300 0.252 0.000 1.425 78 I CB -0.081 38.026 38.000 0.179 0.000 1.079 78 I HN 0.694 8.992 8.210 0.368 0.133 0.425 79 S N 3.102 118.830 115.700 0.046 0.000 2.380 79 S HA -0.515 3.836 4.470 -0.198 0.000 0.229 79 S C 1.308 175.889 174.600 -0.032 0.000 1.050 79 S CA 3.890 62.049 58.200 -0.069 0.000 1.100 79 S CB -1.165 61.997 63.200 -0.063 0.000 0.984 79 S HN -0.472 7.876 8.310 0.075 0.008 0.434 80 H N 1.312 120.328 119.070 -0.090 0.000 2.362 80 H HA -0.279 4.213 4.556 -0.106 0.000 0.294 80 H C 1.395 176.613 175.328 -0.184 0.000 1.113 80 H CA 3.150 59.103 56.048 -0.159 0.000 1.253 80 H CB 0.009 29.632 29.762 -0.232 0.000 1.363 80 H HN -0.186 8.170 8.280 0.127 0.000 0.494 81 H N -3.910 115.230 119.070 0.116 0.000 2.395 81 H HA -0.117 4.490 4.556 0.085 0.000 0.299 81 H C 0.681 176.016 175.328 0.011 0.000 1.070 81 H CA 1.656 57.731 56.048 0.045 0.000 1.356 81 H CB 0.674 30.418 29.762 -0.031 0.000 1.401 81 H HN -0.320 7.889 8.280 0.058 0.106 0.524 82 L N -0.640 120.629 121.223 0.076 0.000 2.525 82 L HA -0.344 4.049 4.340 0.089 0.000 0.278 82 L C -0.597 176.324 176.870 0.086 0.000 1.218 82 L CA 1.478 56.334 54.840 0.027 0.000 0.878 82 L CB 0.030 41.937 42.059 -0.255 0.000 1.127 82 L HN -0.195 7.842 8.230 0.048 0.222 0.492 83 S N 1.890 117.695 115.700 0.176 0.000 2.618 83 S HA 0.430 4.972 4.470 0.121 0.000 0.277 83 S C -2.644 172.060 174.600 0.173 0.000 1.138 83 S CA -2.594 55.692 58.200 0.144 0.000 0.844 83 S CB 2.842 66.091 63.200 0.081 0.000 1.127 83 S HN -0.347 8.094 8.310 0.219 0.000 0.474 84 P HA 0.389 4.816 4.420 0.011 0.000 0.282 84 P C -1.769 175.536 177.300 0.008 0.000 1.262 84 P CA -1.635 61.486 63.100 0.035 0.000 0.773 84 P CB -0.560 31.151 31.700 0.018 0.000 0.879 85 P HA 0.219 4.634 4.420 -0.008 0.000 0.275 85 P C -2.159 175.124 177.300 -0.029 0.000 1.266 85 P CA -1.741 61.343 63.100 -0.026 0.000 0.793 85 P CB -0.953 30.719 31.700 -0.047 0.000 1.074 86 P HA 0.359 4.768 4.420 -0.019 0.000 0.280 86 P C -2.174 175.108 177.300 -0.029 0.000 1.300 86 P CA -0.907 62.180 63.100 -0.022 0.000 0.785 86 P CB -0.834 30.856 31.700 -0.016 0.000 0.874 87 P HA 0.173 4.570 4.420 -0.039 0.000 0.276 87 P C -1.126 176.159 177.300 -0.026 0.000 1.261 87 P CA -0.806 62.274 63.100 -0.033 0.000 0.800 87 P CB 1.010 32.690 31.700 -0.032 0.000 1.066 88 S N 1.035 116.719 115.700 -0.026 0.000 2.566 88 S HA 0.161 4.619 4.470 -0.019 0.000 0.324 88 S C -0.575 174.014 174.600 -0.020 0.000 1.081 88 S CA 0.147 58.334 58.200 -0.022 0.000 1.105 88 S CB 0.479 63.666 63.200 -0.022 0.000 0.981 88 S HN 0.198 8.490 8.310 -0.030 0.000 0.464 89 G N 4.890 113.680 108.800 -0.016 0.000 2.423 89 G HA2 -0.172 3.780 3.960 -0.013 0.000 0.684 89 G HA3 -0.172 3.779 3.960 -0.015 0.000 0.684 89 G C -3.229 171.663 174.900 -0.014 0.000 1.309 89 G CA -0.941 44.150 45.100 -0.015 0.000 0.950 89 G HN 0.094 8.374 8.290 -0.015 0.000 0.587 90 P HA 0.375 4.789 4.420 -0.010 0.000 0.276 90 P C -1.449 175.845 177.300 -0.011 0.000 1.244 90 P CA -0.425 62.669 63.100 -0.011 0.000 0.801 90 P CB 1.015 32.710 31.700 -0.009 0.000 1.006 91 S N -0.632 115.061 115.700 -0.010 0.000 2.638 91 S HA 0.450 4.913 4.470 -0.011 0.000 0.274 91 S C -0.872 173.723 174.600 -0.009 0.000 1.157 91 S CA -0.243 57.951 58.200 -0.011 0.000 0.826 91 S CB 1.776 64.968 63.200 -0.012 0.000 1.139 91 S HN 0.130 8.434 8.310 -0.009 0.000 0.474 92 S N -0.522 115.173 115.700 -0.008 0.000 3.916 92 S HA 0.204 4.671 4.470 -0.006 0.000 0.231 92 S C -0.816 173.781 174.600 -0.006 0.000 1.161 92 S CA -0.064 58.132 58.200 -0.007 0.000 0.938 92 S CB 0.977 64.174 63.200 -0.006 0.000 1.170 92 S HN 0.491 8.795 8.310 -0.009 0.000 0.508 93 G N 0.000 108.796 108.800 -0.006 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 93 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 93 G HN 0.000 8.286 8.290 -0.007 0.000 0.925