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 2ctj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSIQ KDLANIAEVE VSIPAKLHNS LIGTKGRLIR SIMEECGGVH DATA SEQUENCE IHFPVEGSGS DTVVIRGPSS DVEKAKKQLL HLAEEKQTKS 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 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.497 117.196 115.700 -0.001 0.000 2.776 2 S HA 0.321 4.790 4.470 -0.001 0.000 0.284 2 S C 0.849 175.448 174.600 -0.001 0.000 1.160 2 S CA -0.268 57.931 58.200 -0.001 0.000 1.051 2 S CB 2.602 65.801 63.200 -0.001 0.000 1.037 2 S HN 0.025 8.334 8.310 -0.001 0.000 0.485 3 S N 6.773 122.472 115.700 -0.001 0.000 2.359 3 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 3 S C 1.312 175.912 174.600 -0.001 0.000 1.035 3 S CA 0.483 58.682 58.200 -0.001 0.000 1.018 3 S CB 0.302 63.502 63.200 -0.001 0.000 0.876 3 S HN 0.363 8.672 8.310 -0.001 0.000 0.448 4 G N 3.281 112.080 108.800 -0.001 0.000 2.324 4 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.292 4 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.292 4 G C -0.349 174.550 174.900 -0.002 0.000 1.079 4 G CA 0.205 45.304 45.100 -0.001 0.000 1.026 4 G HN 0.014 8.303 8.290 -0.001 0.000 0.506 5 S N -0.399 115.300 115.700 -0.002 0.000 2.730 5 S HA 0.172 4.641 4.470 -0.002 0.000 0.284 5 S C 0.156 174.755 174.600 -0.002 0.000 1.153 5 S CA -0.022 58.177 58.200 -0.002 0.000 0.995 5 S CB 1.151 64.350 63.200 -0.002 0.000 1.058 5 S HN -0.048 8.261 8.310 -0.002 0.000 0.552 6 S N -0.706 114.993 115.700 -0.002 0.000 2.627 6 S HA 0.568 5.037 4.470 -0.002 0.000 0.283 6 S C -1.451 173.148 174.600 -0.002 0.000 1.127 6 S CA -0.357 57.842 58.200 -0.002 0.000 0.863 6 S CB 1.827 65.026 63.200 -0.002 0.000 1.121 6 S HN 0.269 8.578 8.310 -0.002 0.000 0.479 7 G N 0.782 109.581 108.800 -0.002 0.000 4.975 7 G HA2 0.252 4.210 3.960 -0.002 0.000 0.312 7 G HA3 0.252 4.211 3.960 -0.002 0.000 0.312 7 G C -1.496 173.403 174.900 -0.002 0.000 1.425 7 G CA -0.180 44.919 45.100 -0.002 0.000 1.076 7 G HN -0.019 8.270 8.290 -0.002 0.000 0.586 8 S N -0.149 115.550 115.700 -0.002 0.000 2.566 8 S HA 0.446 4.915 4.470 -0.003 0.000 0.298 8 S C -0.772 173.827 174.600 -0.003 0.000 1.083 8 S CA -0.879 57.320 58.200 -0.003 0.000 0.978 8 S CB 1.476 64.674 63.200 -0.003 0.000 1.073 8 S HN -0.361 7.948 8.310 -0.003 0.000 0.491 9 I N -1.382 119.186 120.570 -0.003 0.000 2.982 9 I HA 0.316 4.484 4.170 -0.004 0.000 0.312 9 I C -1.295 174.819 176.117 -0.004 0.000 1.041 9 I CA -1.305 59.993 61.300 -0.003 0.000 1.053 9 I CB 1.054 39.052 38.000 -0.004 0.000 1.248 9 I HN 0.015 8.223 8.210 -0.003 0.000 0.471 10 Q N 0.367 120.165 119.800 -0.004 0.000 2.351 10 Q HA 0.227 4.565 4.340 -0.004 0.000 0.273 10 Q C 0.432 176.429 176.000 -0.005 0.000 1.077 10 Q CA -0.679 55.121 55.803 -0.005 0.000 0.843 10 Q CB 2.362 31.097 28.738 -0.005 0.000 1.367 10 Q HN 0.322 8.589 8.270 -0.004 0.000 0.449 11 K N 3.225 123.622 120.400 -0.005 0.000 3.192 11 K HA 0.014 4.331 4.320 -0.005 0.000 0.269 11 K C -1.166 175.430 176.600 -0.006 0.000 1.270 11 K CA -0.591 55.692 56.287 -0.005 0.000 1.249 11 K CB -0.888 31.609 32.500 -0.005 0.000 1.528 11 K HN 0.306 8.553 8.250 -0.005 0.000 0.360 12 D N 1.611 122.007 120.400 -0.007 0.000 2.348 12 D HA -0.050 4.585 4.640 -0.008 0.000 0.259 12 D C -0.678 175.617 176.300 -0.009 0.000 1.296 12 D CA 0.790 54.786 54.000 -0.008 0.000 0.931 12 D CB -0.562 40.234 40.800 -0.008 0.000 1.067 12 D HN -0.354 7.917 8.370 -0.006 0.094 0.503 13 L N 2.240 123.457 121.223 -0.009 0.000 2.434 13 L HA 0.244 4.577 4.340 -0.011 0.000 0.260 13 L C -1.056 175.806 176.870 -0.012 0.000 0.983 13 L CA -0.567 54.266 54.840 -0.010 0.000 0.820 13 L CB 2.664 44.718 42.059 -0.009 0.000 1.361 13 L HN -0.105 8.120 8.230 -0.009 0.000 0.410 14 A N 1.303 124.114 122.820 -0.014 0.000 2.355 14 A HA 0.508 4.818 4.320 -0.017 0.000 0.317 14 A C -0.188 177.385 177.584 -0.018 0.000 1.094 14 A CA -0.585 51.442 52.037 -0.017 0.000 0.764 14 A CB 1.289 20.277 19.000 -0.020 0.000 1.230 14 A HN 0.186 8.328 8.150 -0.014 0.000 0.448 15 N N 2.996 121.685 118.700 -0.019 0.000 2.106 15 N HA -0.231 4.500 4.740 -0.015 0.000 0.188 15 N C -0.071 175.425 175.510 -0.022 0.000 1.029 15 N CA 1.127 54.166 53.050 -0.018 0.000 0.848 15 N CB -0.197 38.279 38.487 -0.018 0.000 1.007 15 N HN 0.260 8.628 8.380 -0.019 0.000 0.423 16 I N -0.534 120.018 120.570 -0.030 0.000 2.396 16 I HA -0.040 4.110 4.170 -0.034 0.000 0.292 16 I C -0.786 175.311 176.117 -0.034 0.000 0.999 16 I CA -1.776 59.502 61.300 -0.037 0.000 1.310 16 I CB -0.615 37.353 38.000 -0.053 0.000 1.404 16 I HN -0.543 7.649 8.210 -0.030 0.000 0.496 17 A N 8.189 130.989 122.820 -0.032 0.000 2.310 17 A HA 0.288 4.590 4.320 -0.030 0.000 0.304 17 A C -1.882 175.682 177.584 -0.034 0.000 1.231 17 A CA -1.174 50.845 52.037 -0.029 0.000 0.799 17 A CB 1.592 20.579 19.000 -0.021 0.000 1.162 17 A HN 0.526 8.551 8.150 -0.031 0.107 0.486 18 E N 6.708 126.883 120.200 -0.041 0.000 2.105 18 E HA 0.174 4.718 4.350 -0.050 -0.224 0.285 18 E C -1.193 175.381 176.600 -0.042 0.000 1.055 18 E CA -0.530 55.840 56.400 -0.049 0.000 0.843 18 E CB 0.692 30.354 29.700 -0.064 0.000 1.067 18 E HN 0.222 8.557 8.360 -0.041 0.000 0.398 19 V N 8.500 128.389 119.914 -0.040 0.000 2.604 19 V HA 0.211 4.312 4.120 -0.032 0.000 0.305 19 V C -1.574 174.493 176.094 -0.045 0.000 1.043 19 V CA -0.894 61.385 62.300 -0.035 0.000 0.888 19 V CB 3.133 34.941 31.823 -0.025 0.000 0.995 19 V HN 0.063 8.229 8.190 -0.041 0.000 0.429 20 E N 5.354 125.530 120.200 -0.040 0.000 2.249 20 E HA 0.882 5.368 4.350 -0.068 -0.177 0.263 20 E C -1.300 175.282 176.600 -0.029 0.000 0.950 20 E CA -1.407 54.966 56.400 -0.046 0.000 0.827 20 E CB 2.405 32.081 29.700 -0.040 0.000 1.220 20 E HN 0.150 8.491 8.360 -0.031 0.000 0.411 21 V N 0.828 120.726 119.914 -0.028 0.000 3.159 21 V HA 0.359 4.483 4.120 0.007 0.000 0.308 21 V C -2.056 174.056 176.094 0.031 0.000 1.190 21 V CA -1.611 60.690 62.300 0.002 0.000 1.037 21 V CB 3.269 35.094 31.823 0.005 0.000 1.060 21 V HN -0.097 8.065 8.190 -0.047 0.000 0.437 22 S N 4.006 119.736 115.700 0.050 0.000 2.423 22 S HA 0.453 4.971 4.470 0.079 0.000 0.317 22 S C -0.622 174.044 174.600 0.110 0.000 1.065 22 S CA -0.633 57.611 58.200 0.072 0.000 1.111 22 S CB -0.017 63.213 63.200 0.050 0.000 0.968 22 S HN 0.074 8.410 8.310 0.043 0.000 0.474 23 I N 5.506 126.188 120.570 0.187 0.000 2.656 23 I HA 0.396 4.659 4.170 0.156 0.000 0.292 23 I C -2.342 173.902 176.117 0.211 0.000 1.144 23 I CA -2.883 58.570 61.300 0.254 0.000 1.038 23 I CB 3.664 41.900 38.000 0.392 0.000 1.244 23 I HN -0.270 8.066 8.210 0.210 0.000 0.420 24 P HA 0.121 4.600 4.420 -0.141 -0.144 0.272 24 P C -0.200 176.741 177.300 -0.598 0.000 1.223 24 P CA -0.677 62.316 63.100 -0.177 0.000 0.784 24 P CB 0.684 32.331 31.700 -0.088 0.000 0.923 25 A N 2.294 124.757 122.820 -0.595 0.000 1.969 25 A HA -0.274 3.197 4.320 -1.414 0.000 0.218 25 A C 1.315 178.704 177.584 -0.325 0.000 1.169 25 A CA 2.828 54.470 52.037 -0.660 0.000 0.635 25 A CB -0.231 18.620 19.000 -0.248 0.000 0.810 25 A HN 0.038 8.133 8.150 -0.335 -0.146 0.445 26 K N -4.134 116.145 120.400 -0.202 0.000 2.211 26 K HA -0.246 4.020 4.320 -0.090 0.000 0.204 26 K C 0.920 177.468 176.600 -0.086 0.000 1.047 26 K CA 2.347 58.569 56.287 -0.109 0.000 0.935 26 K CB -0.934 31.520 32.500 -0.076 0.000 0.728 26 K HN 0.118 8.227 8.250 -0.198 0.022 0.452 27 L N -2.576 118.594 121.223 -0.089 0.000 2.253 27 L HA 0.032 4.360 4.340 -0.020 0.000 0.205 27 L C 1.481 178.366 176.870 0.025 0.000 1.078 27 L CA 1.369 56.204 54.840 -0.008 0.000 0.805 27 L CB 0.530 42.618 42.059 0.049 0.000 0.963 27 L HN -0.685 7.299 8.230 -0.156 0.152 0.459 28 H N 0.173 119.169 119.070 -0.123 0.000 2.261 28 H HA -0.580 3.666 4.556 -0.517 0.000 0.290 28 H C 2.134 177.193 175.328 -0.449 0.000 1.081 28 H CA 3.517 59.322 56.048 -0.406 0.000 1.196 28 H CB -0.328 29.226 29.762 -0.347 0.000 1.350 28 H HN -0.320 7.844 8.280 -0.059 0.080 0.498 29 N N -1.479 117.140 118.700 -0.136 0.000 2.089 29 N HA -0.501 4.137 4.740 -0.170 0.000 0.198 29 N C 1.777 177.210 175.510 -0.129 0.000 1.017 29 N CA 3.892 56.859 53.050 -0.138 0.000 0.880 29 N CB -0.629 37.810 38.487 -0.079 0.000 1.042 29 N HN -0.357 7.987 8.380 -0.060 0.000 0.446 30 S N 1.761 117.405 115.700 -0.095 0.000 2.348 30 S HA -0.241 4.193 4.470 -0.061 0.000 0.221 30 S C 2.831 177.384 174.600 -0.078 0.000 1.033 30 S CA 3.200 61.359 58.200 -0.069 0.000 1.010 30 S CB -0.628 62.546 63.200 -0.044 0.000 0.891 30 S HN -0.783 7.399 8.310 -0.080 0.081 0.442 31 L N 1.892 123.058 121.223 -0.095 0.000 2.012 31 L HA -0.380 3.944 4.340 -0.027 0.000 0.210 31 L C 2.221 179.026 176.870 -0.109 0.000 1.073 31 L CA 2.988 57.782 54.840 -0.076 0.000 0.748 31 L CB 0.179 42.212 42.059 -0.044 0.000 0.891 31 L HN 0.092 8.206 8.230 -0.094 0.060 0.431 32 I N -4.460 115.971 120.570 -0.232 0.000 2.163 32 I HA -0.488 3.610 4.170 -0.120 0.000 0.243 32 I C 0.689 176.750 176.117 -0.093 0.000 1.085 32 I CA 2.608 63.799 61.300 -0.182 0.000 1.347 32 I CB 0.362 38.203 38.000 -0.265 0.000 1.044 32 I HN 0.090 8.088 8.210 -0.353 0.000 0.408 33 G N -2.936 105.810 108.800 -0.089 0.000 2.631 33 G HA2 -0.306 3.624 3.960 -0.050 0.000 0.504 33 G HA3 -0.306 3.628 3.960 -0.043 0.000 0.504 33 G C 0.391 175.261 174.900 -0.050 0.000 1.306 33 G CA -0.174 44.892 45.100 -0.056 0.000 0.897 33 G HN -0.414 7.808 8.290 -0.113 0.000 0.520 34 T N -0.440 114.092 114.554 -0.036 0.000 2.896 34 T HA -0.140 4.190 4.350 -0.034 0.000 0.263 34 T C 0.756 175.440 174.700 -0.028 0.000 1.050 34 T CA 2.440 64.521 62.100 -0.031 0.000 1.140 34 T CB -0.013 68.841 68.868 -0.024 0.000 0.877 34 T HN 0.232 8.454 8.240 -0.032 0.000 0.457 35 K N 0.010 120.394 120.400 -0.026 0.000 2.896 35 K HA 0.173 4.479 4.320 -0.023 0.000 0.210 35 K C -1.021 175.564 176.600 -0.024 0.000 1.116 35 K CA -1.204 55.069 56.287 -0.023 0.000 1.050 35 K CB -0.309 32.180 32.500 -0.018 0.000 0.812 35 K HN -0.518 7.717 8.250 -0.025 0.000 0.462 36 G N -0.438 108.344 108.800 -0.030 0.000 2.395 36 G HA2 -0.353 3.803 3.960 -0.035 0.000 0.300 36 G HA3 -0.353 3.590 3.960 -0.028 0.000 0.300 36 G C 0.487 175.375 174.900 -0.021 0.000 0.998 36 G CA 1.247 46.330 45.100 -0.029 0.000 1.046 36 G HN -0.100 8.103 8.290 -0.036 0.065 0.513 37 R N -1.348 119.141 120.500 -0.019 0.000 2.087 37 R HA -0.096 4.237 4.340 -0.012 0.000 0.213 37 R C 1.509 177.806 176.300 -0.006 0.000 1.137 37 R CA 1.946 58.038 56.100 -0.012 0.000 1.022 37 R CB 0.257 30.550 30.300 -0.012 0.000 0.920 37 R HN -0.576 7.678 8.270 -0.023 0.002 0.451 38 L N -0.859 120.359 121.223 -0.007 0.000 2.189 38 L HA -0.293 4.050 4.340 0.006 0.000 0.214 38 L C 2.119 178.999 176.870 0.016 0.000 1.097 38 L CA 2.957 57.798 54.840 0.002 0.000 0.764 38 L CB -0.364 41.691 42.059 -0.006 0.000 0.900 38 L HN 0.001 8.222 8.230 -0.015 0.000 0.436 39 I N -4.282 116.297 120.570 0.016 0.000 2.810 39 I HA -0.134 4.072 4.170 0.060 0.000 0.262 39 I C 1.554 177.684 176.117 0.023 0.000 1.131 39 I CA 1.191 62.516 61.300 0.042 0.000 1.453 39 I CB -0.427 37.617 38.000 0.074 0.000 1.161 39 I HN -0.734 7.435 8.210 0.002 0.042 0.444 40 R N 0.881 121.383 120.500 0.002 0.000 2.083 40 R HA -0.407 3.918 4.340 -0.025 0.000 0.237 40 R C 2.656 178.952 176.300 -0.007 0.000 1.137 40 R CA 3.501 59.593 56.100 -0.013 0.000 0.951 40 R CB -0.566 29.721 30.300 -0.020 0.000 0.851 40 R HN -0.596 7.610 8.270 -0.001 0.063 0.434 41 S N -0.950 114.750 115.700 0.000 0.000 2.359 41 S HA -0.301 4.169 4.470 0.000 0.000 0.224 41 S C 1.724 176.330 174.600 0.010 0.000 1.035 41 S CA 3.546 61.748 58.200 0.004 0.000 1.018 41 S CB -0.159 63.045 63.200 0.007 0.000 0.876 41 S HN 0.119 8.429 8.310 0.001 0.000 0.448 42 I N 1.744 122.324 120.570 0.018 0.000 2.208 42 I HA -0.500 3.684 4.170 0.023 0.000 0.245 42 I C 1.993 178.123 176.117 0.021 0.000 1.097 42 I CA 3.730 65.044 61.300 0.025 0.000 1.363 42 I CB -0.274 37.749 38.000 0.038 0.000 1.051 42 I HN -0.668 7.554 8.210 0.020 0.000 0.413 43 M N -1.762 117.848 119.600 0.015 0.000 2.149 43 M HA -0.523 3.970 4.480 0.022 0.000 0.261 43 M C 2.221 178.526 176.300 0.009 0.000 1.064 43 M CA 4.180 59.485 55.300 0.009 0.000 1.102 43 M CB -0.487 32.101 32.600 -0.019 0.000 1.369 43 M HN -0.014 8.284 8.290 0.014 0.000 0.408 44 E N -0.435 119.766 120.200 0.003 0.000 2.024 44 E HA -0.289 4.064 4.350 0.006 0.000 0.190 44 E C 2.861 179.466 176.600 0.010 0.000 0.974 44 E CA 2.570 58.972 56.400 0.004 0.000 0.810 44 E CB 0.164 29.863 29.700 -0.001 0.000 0.775 44 E HN -0.551 7.699 8.360 0.000 0.110 0.453 45 E N -0.207 119.999 120.200 0.010 0.000 2.108 45 E HA -0.316 4.040 4.350 0.009 0.000 0.203 45 E C 2.269 178.877 176.600 0.012 0.000 1.022 45 E CA 2.625 59.031 56.400 0.011 0.000 0.823 45 E CB -0.575 29.132 29.700 0.012 0.000 0.744 45 E HN 0.388 8.753 8.360 0.008 0.000 0.456 46 C N -4.231 115.078 119.300 0.016 0.000 2.440 46 C HA -0.299 4.169 4.460 0.014 0.000 0.278 46 C C 0.677 175.678 174.990 0.018 0.000 1.295 46 C CA 2.027 61.055 59.018 0.017 0.000 1.738 46 C CB 0.780 28.532 27.740 0.021 0.000 1.987 46 C HN -0.097 8.141 8.230 0.017 0.002 0.492 47 G N -4.082 104.730 108.800 0.021 0.000 4.003 47 G HA2 -0.037 3.934 3.960 0.019 0.000 0.204 47 G HA3 -0.037 3.999 3.960 0.025 -0.061 0.204 47 G C -0.790 174.129 174.900 0.031 0.000 1.077 47 G CA -0.258 44.856 45.100 0.023 0.000 0.872 47 G HN -0.310 7.871 8.290 0.020 0.121 0.350 48 G N 1.574 110.400 108.800 0.044 0.000 2.767 48 G HA2 -0.037 4.019 3.960 0.028 0.000 0.228 48 G HA3 -0.037 3.960 3.960 0.062 0.000 0.228 48 G C -0.392 174.588 174.900 0.133 0.000 1.271 48 G CA -0.235 44.900 45.100 0.059 0.000 1.029 48 G HN -0.598 7.855 8.290 0.044 -0.137 0.543 49 V N -3.347 116.641 119.914 0.123 0.000 3.214 49 V HA 0.117 4.392 4.120 0.258 0.000 0.306 49 V C -1.179 175.078 176.094 0.271 0.000 1.078 49 V CA -1.640 60.782 62.300 0.204 0.000 1.077 49 V CB 1.212 33.095 31.823 0.101 0.000 1.121 49 V HN -0.774 7.460 8.190 0.074 0.000 0.468 50 H N -0.392 118.692 119.070 0.024 0.000 2.469 50 H HA 0.358 4.923 4.556 0.016 0.000 0.342 50 H C -0.723 174.634 175.328 0.048 0.000 1.115 50 H CA -1.527 54.544 56.048 0.039 0.000 1.204 50 H CB 2.612 32.423 29.762 0.082 0.000 1.492 50 H HN -0.168 8.306 8.280 0.324 0.000 0.499 51 I N 2.662 123.286 120.570 0.091 0.000 2.436 51 I HA 0.258 4.547 4.170 0.002 -0.117 0.289 51 I C -1.043 175.024 176.117 -0.082 0.000 1.010 51 I CA -0.996 60.296 61.300 -0.013 0.000 1.098 51 I CB 1.911 39.864 38.000 -0.077 0.000 1.266 51 I HN 0.300 8.524 8.210 0.023 0.000 0.434 52 H N 6.331 125.269 119.070 -0.220 0.000 2.476 52 H HA 0.324 4.858 4.556 -0.037 0.000 0.328 52 H C -1.461 173.669 175.328 -0.331 0.000 1.073 52 H CA -1.601 54.354 56.048 -0.156 0.000 1.229 52 H CB 2.533 32.244 29.762 -0.085 0.000 1.432 52 H HN 0.737 8.910 8.280 -0.007 0.103 0.477 53 F N 3.622 123.573 119.950 0.001 0.000 2.482 53 F HA 0.307 4.762 4.527 -0.120 0.000 0.331 53 F C -1.348 174.480 175.800 0.045 0.000 1.115 53 F CA -3.041 54.929 58.000 -0.051 0.000 0.955 53 F CB 1.679 40.617 39.000 -0.104 0.000 1.136 53 F HN 0.336 8.723 8.300 0.146 0.000 0.452 54 P HA 0.134 4.652 4.420 0.164 0.000 0.272 54 P C -1.922 175.508 177.300 0.217 0.000 1.230 54 P CA -0.424 62.809 63.100 0.223 0.000 0.788 54 P CB 0.832 32.662 31.700 0.217 0.000 0.949 55 V N 1.645 121.641 119.914 0.138 0.000 2.498 55 V HA 0.062 4.245 4.120 0.105 0.000 0.279 55 V C 1.348 177.489 176.094 0.078 0.000 1.048 55 V CA -0.617 61.743 62.300 0.100 0.000 0.967 55 V CB 1.253 33.118 31.823 0.069 0.000 0.988 55 V HN -0.043 8.218 8.190 0.118 0.000 0.473 56 E N 7.715 127.951 120.200 0.059 0.000 2.114 56 E HA -0.468 3.897 4.350 0.026 0.000 0.199 56 E C 1.769 178.383 176.600 0.024 0.000 1.008 56 E CA 2.721 59.139 56.400 0.029 0.000 0.810 56 E CB -0.849 28.857 29.700 0.010 0.000 0.739 56 E HN 0.621 9.016 8.360 0.058 0.000 0.456 57 G N -0.237 108.578 108.800 0.026 0.000 2.514 57 G HA2 -0.258 3.711 3.960 0.015 0.000 0.217 57 G HA3 -0.258 3.715 3.960 0.022 0.000 0.217 57 G C 1.526 176.440 174.900 0.024 0.000 1.198 57 G CA 1.435 46.547 45.100 0.021 0.000 0.780 57 G HN 0.012 8.311 8.290 0.029 0.009 0.565 58 S N 1.192 116.912 115.700 0.033 0.000 2.368 58 S HA -0.256 4.231 4.470 0.028 0.000 0.226 58 S C 1.091 175.710 174.600 0.030 0.000 1.044 58 S CA 1.956 60.176 58.200 0.034 0.000 1.062 58 S CB 0.338 63.565 63.200 0.044 0.000 0.931 58 S HN -0.605 7.729 8.310 0.039 0.000 0.440 59 G N 1.056 109.877 108.800 0.035 0.000 2.288 59 G HA2 -0.308 3.664 3.960 0.020 0.000 0.205 59 G HA3 -0.308 3.664 3.960 0.020 0.000 0.205 59 G C -1.528 173.393 174.900 0.036 0.000 1.071 59 G CA -0.258 44.858 45.100 0.027 0.000 0.788 59 G HN -0.428 7.888 8.290 0.044 0.000 0.491 60 S N 0.595 116.330 115.700 0.059 0.000 2.530 60 S HA 0.199 4.703 4.470 0.056 0.000 0.322 60 S C -1.486 173.184 174.600 0.116 0.000 1.085 60 S CA -0.990 57.255 58.200 0.076 0.000 1.096 60 S CB 0.720 63.969 63.200 0.081 0.000 0.988 60 S HN -0.407 7.945 8.310 0.070 0.000 0.466 61 D N 6.467 126.924 120.400 0.094 0.000 2.706 61 D HA 0.188 4.913 4.640 0.140 0.000 0.236 61 D C -0.844 175.569 176.300 0.187 0.000 1.231 61 D CA -0.005 54.069 54.000 0.122 0.000 0.828 61 D CB -0.179 40.645 40.800 0.041 0.000 1.015 61 D HN 0.260 8.670 8.370 0.065 0.000 0.484 62 T N 0.776 115.437 114.554 0.178 0.000 2.856 62 T HA 0.549 5.106 4.350 0.099 -0.147 0.283 62 T C -1.285 173.444 174.700 0.048 0.000 1.008 62 T CA -0.713 61.449 62.100 0.102 0.000 0.997 62 T CB 2.695 71.593 68.868 0.049 0.000 0.992 62 T HN -0.822 7.422 8.240 0.177 0.102 0.454 63 V N 4.966 124.844 119.914 -0.060 0.000 2.604 63 V HA 0.329 4.397 4.120 -0.271 -0.111 0.305 63 V C -2.255 173.727 176.094 -0.187 0.000 1.043 63 V CA -1.702 60.447 62.300 -0.253 0.000 0.888 63 V CB 2.896 34.404 31.823 -0.524 0.000 0.995 63 V HN 0.077 8.249 8.190 -0.029 0.000 0.429 64 V N 5.809 125.615 119.914 -0.180 0.000 2.448 64 V HA 0.258 4.312 4.120 -0.110 0.000 0.295 64 V C -1.335 174.699 176.094 -0.099 0.000 1.025 64 V CA -0.843 61.382 62.300 -0.125 0.000 0.859 64 V CB 1.435 33.178 31.823 -0.133 0.000 0.988 64 V HN -0.168 7.902 8.190 -0.199 0.000 0.431 65 I N 7.011 127.534 120.570 -0.079 0.000 2.603 65 I HA 0.756 5.108 4.170 0.013 -0.174 0.300 65 I C -1.413 174.693 176.117 -0.018 0.000 1.017 65 I CA -1.619 59.663 61.300 -0.030 0.000 1.098 65 I CB 3.283 41.259 38.000 -0.040 0.000 1.279 65 I HN 0.443 8.604 8.210 -0.082 0.000 0.437 66 R N 2.689 123.202 120.500 0.022 0.000 2.750 66 R HA 0.437 4.752 4.340 -0.042 0.000 0.281 66 R C -1.008 175.286 176.300 -0.009 0.000 0.972 66 R CA -1.559 54.528 56.100 -0.022 0.000 0.912 66 R CB 4.076 34.335 30.300 -0.068 0.000 1.187 66 R HN 0.782 8.995 8.270 0.082 0.107 0.464 67 G N -0.176 108.603 108.800 -0.035 0.000 2.359 67 G HA2 -0.114 3.825 3.960 -0.036 0.000 0.303 67 G HA3 -0.114 3.856 3.960 0.016 0.000 0.303 67 G C -3.381 171.511 174.900 -0.013 0.000 1.293 67 G CA -0.616 44.474 45.100 -0.016 0.000 0.964 67 G HN 0.028 8.289 8.290 -0.049 0.000 0.531 68 P HA 0.404 4.818 4.420 -0.010 0.000 0.271 68 P C 1.030 178.328 177.300 -0.003 0.000 1.226 68 P CA -0.556 62.541 63.100 -0.005 0.000 0.765 68 P CB 0.804 32.505 31.700 0.000 0.000 0.835 69 S N 7.172 122.868 115.700 -0.007 0.000 2.393 69 S HA -0.505 3.961 4.470 -0.007 0.000 0.235 69 S C 1.863 176.462 174.600 -0.002 0.000 1.061 69 S CA 4.264 62.461 58.200 -0.006 0.000 1.129 69 S CB -0.987 62.209 63.200 -0.007 0.000 1.011 69 S HN 0.542 8.846 8.310 -0.010 0.000 0.436 70 S N 2.722 118.422 115.700 -0.001 0.000 2.399 70 S HA -0.382 4.088 4.470 -0.001 0.000 0.235 70 S C 1.227 175.829 174.600 0.003 0.000 1.063 70 S CA 3.361 61.561 58.200 0.000 0.000 1.070 70 S CB -0.436 62.765 63.200 0.001 0.000 0.904 70 S HN 0.155 8.464 8.310 -0.003 0.000 0.456 71 D N 0.146 120.549 120.400 0.006 0.000 2.197 71 D HA -0.036 4.610 4.640 0.010 0.000 0.212 71 D C 1.890 178.197 176.300 0.011 0.000 0.963 71 D CA 2.096 56.102 54.000 0.011 0.000 0.864 71 D CB 0.456 41.266 40.800 0.017 0.000 1.009 71 D HN -0.344 7.904 8.370 0.005 0.125 0.479 72 V N 0.490 120.409 119.914 0.008 0.000 2.317 72 V HA -0.622 3.503 4.120 0.009 0.000 0.251 72 V C 1.825 177.921 176.094 0.003 0.000 1.065 72 V CA 4.405 66.708 62.300 0.005 0.000 1.049 72 V CB -0.242 31.579 31.823 -0.003 0.000 0.651 72 V HN 0.206 8.235 8.190 0.006 0.164 0.450 73 E N -2.286 117.915 120.200 0.002 0.000 2.153 73 E HA -0.320 4.031 4.350 0.001 0.000 0.194 73 E C 2.332 178.934 176.600 0.004 0.000 0.988 73 E CA 3.120 59.521 56.400 0.002 0.000 0.811 73 E CB -0.648 29.052 29.700 -0.000 0.000 0.746 73 E HN 0.544 8.792 8.360 0.001 0.112 0.466 74 K N -1.009 119.395 120.400 0.006 0.000 2.076 74 K HA -0.141 4.181 4.320 0.003 0.000 0.204 74 K C 2.320 178.929 176.600 0.015 0.000 1.051 74 K CA 1.989 58.280 56.287 0.007 0.000 0.949 74 K CB -0.220 32.284 32.500 0.007 0.000 0.726 74 K HN -0.079 8.029 8.250 0.006 0.146 0.443 75 A N -0.285 122.546 122.820 0.017 0.000 1.969 75 A HA -0.200 4.138 4.320 0.030 0.000 0.218 75 A C 1.791 179.391 177.584 0.027 0.000 1.169 75 A CA 2.996 55.048 52.037 0.025 0.000 0.635 75 A CB -0.576 18.438 19.000 0.023 0.000 0.810 75 A HN 0.471 8.630 8.150 0.015 0.000 0.445 76 K N -1.393 119.018 120.400 0.018 0.000 2.007 76 K HA -0.261 4.070 4.320 0.019 0.000 0.206 76 K C 1.790 178.411 176.600 0.035 0.000 1.047 76 K CA 3.280 59.580 56.287 0.020 0.000 0.937 76 K CB 0.101 32.606 32.500 0.009 0.000 0.718 76 K HN 0.016 8.253 8.250 0.013 0.021 0.438 77 K N -1.956 118.460 120.400 0.027 0.000 2.211 77 K HA -0.342 3.999 4.320 0.036 0.000 0.204 77 K C 2.704 179.334 176.600 0.051 0.000 1.047 77 K CA 2.927 59.232 56.287 0.029 0.000 0.935 77 K CB -0.703 31.800 32.500 0.005 0.000 0.728 77 K HN -0.547 7.714 8.250 0.018 0.000 0.452 78 Q N -0.938 118.893 119.800 0.053 0.000 2.096 78 Q HA -0.207 4.183 4.340 0.084 0.000 0.197 78 Q C 2.423 178.488 176.000 0.109 0.000 0.964 78 Q CA 2.760 58.610 55.803 0.077 0.000 0.838 78 Q CB 0.197 28.969 28.738 0.057 0.000 0.906 78 Q HN -0.591 7.577 8.270 0.040 0.126 0.444 79 L N 0.631 121.910 121.223 0.093 0.000 2.046 79 L HA -0.332 4.077 4.340 0.115 0.000 0.208 79 L C 1.795 178.733 176.870 0.115 0.000 1.077 79 L CA 3.357 58.262 54.840 0.109 0.000 0.747 79 L CB -0.115 42.008 42.059 0.106 0.000 0.896 79 L HN -0.461 7.735 8.230 0.074 0.078 0.432 80 L N -2.501 118.786 121.223 0.107 0.000 1.989 80 L HA -0.489 3.909 4.340 0.097 0.000 0.211 80 L C 1.613 178.558 176.870 0.126 0.000 1.071 80 L CA 4.414 59.318 54.840 0.106 0.000 0.749 80 L CB -0.715 41.399 42.059 0.091 0.000 0.890 80 L HN 0.010 8.296 8.230 0.093 0.000 0.431 81 H N -0.917 118.174 119.070 0.035 0.000 2.289 81 H HA -0.362 4.209 4.556 0.025 0.000 0.296 81 H C 2.193 177.540 175.328 0.030 0.000 1.091 81 H CA 3.762 59.827 56.048 0.028 0.000 1.274 81 H CB 0.041 29.817 29.762 0.023 0.000 1.364 81 H HN -0.784 7.630 8.280 0.224 0.000 0.490 82 L N -1.811 119.447 121.223 0.057 0.000 1.961 82 L HA -0.499 3.800 4.340 -0.070 0.000 0.210 82 L C 2.013 178.876 176.870 -0.012 0.000 1.072 82 L CA 3.237 58.073 54.840 -0.006 0.000 0.749 82 L CB -0.706 41.381 42.059 0.047 0.000 0.889 82 L HN -0.342 7.978 8.230 0.149 0.000 0.432 83 A N -1.369 121.475 122.820 0.041 0.000 1.923 83 A HA -0.527 3.825 4.320 0.054 0.000 0.222 83 A C 2.263 179.855 177.584 0.013 0.000 1.258 83 A CA 3.218 55.286 52.037 0.052 0.000 0.670 83 A CB -1.152 17.909 19.000 0.102 0.000 0.834 83 A HN 0.286 8.479 8.150 0.072 0.000 0.470 84 E N -3.104 117.094 120.200 -0.004 0.000 2.047 84 E HA -0.286 4.059 4.350 -0.008 0.000 0.191 84 E C 2.825 179.386 176.600 -0.065 0.000 0.987 84 E CA 2.570 58.954 56.400 -0.027 0.000 0.799 84 E CB -0.269 29.417 29.700 -0.024 0.000 0.752 84 E HN -0.482 7.883 8.360 0.007 0.000 0.449 85 E N -1.084 119.041 120.200 -0.124 0.000 2.033 85 E HA -0.346 3.922 4.350 -0.136 0.000 0.199 85 E C 1.709 178.266 176.600 -0.072 0.000 1.011 85 E CA 2.024 58.343 56.400 -0.135 0.000 0.815 85 E CB -0.271 29.309 29.700 -0.200 0.000 0.755 85 E HN -0.317 7.879 8.360 -0.155 0.071 0.451 86 K N -3.374 116.995 120.400 -0.053 0.000 2.117 86 K HA -0.357 3.943 4.320 -0.033 0.000 0.215 86 K C 1.626 178.208 176.600 -0.030 0.000 1.053 86 K CA 1.485 57.752 56.287 -0.034 0.000 0.935 86 K CB -0.278 32.209 32.500 -0.022 0.000 0.719 86 K HN -0.140 8.078 8.250 -0.055 0.000 0.460 87 Q N -0.578 119.206 119.800 -0.028 0.000 2.348 87 Q HA -0.222 4.105 4.340 -0.021 0.000 0.280 87 Q C -0.389 175.597 176.000 -0.024 0.000 1.239 87 Q CA 0.479 56.268 55.803 -0.023 0.000 0.967 87 Q CB -0.998 27.729 28.738 -0.019 0.000 1.307 87 Q HN -0.323 7.929 8.270 -0.028 0.002 0.441 88 T N 2.027 116.568 114.554 -0.022 0.000 2.794 88 T HA 0.022 4.359 4.350 -0.021 0.000 0.296 88 T C -0.361 174.330 174.700 -0.016 0.000 0.949 88 T CA 0.036 62.124 62.100 -0.019 0.000 1.101 88 T CB 0.634 69.492 68.868 -0.018 0.000 0.905 88 T HN -0.182 8.045 8.240 -0.021 0.000 0.516 89 K N 4.998 125.389 120.400 -0.014 0.000 2.672 89 K HA 0.126 4.439 4.320 -0.010 0.000 0.295 89 K C -1.837 174.757 176.600 -0.009 0.000 1.042 89 K CA -1.212 55.068 56.287 -0.011 0.000 0.869 89 K CB 1.122 33.615 32.500 -0.010 0.000 1.541 89 K HN 0.134 8.375 8.250 -0.015 0.000 0.396 90 S N -0.056 115.640 115.700 -0.007 0.000 2.531 90 S HA -0.024 4.443 4.470 -0.006 0.000 0.279 90 S C 0.920 175.518 174.600 -0.005 0.000 1.305 90 S CA 1.021 59.218 58.200 -0.005 0.000 1.058 90 S CB -0.085 63.112 63.200 -0.004 0.000 0.899 90 S HN 0.002 8.308 8.310 -0.007 0.000 0.493 91 G N 4.226 113.023 108.800 -0.004 0.000 2.738 91 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.262 91 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.262 91 G C -1.855 173.043 174.900 -0.004 0.000 1.032 91 G CA -0.621 44.478 45.100 -0.002 0.000 1.278 91 G HN 0.062 8.349 8.290 -0.004 0.000 0.537 92 P HA 0.151 4.563 4.420 -0.013 0.000 0.273 92 P C -1.371 175.927 177.300 -0.002 0.000 1.250 92 P CA -0.655 62.440 63.100 -0.008 0.000 0.793 92 P CB 1.291 32.986 31.700 -0.009 0.000 1.011 93 S N 0.480 116.177 115.700 -0.005 0.000 2.552 93 S HA 0.112 4.589 4.470 0.012 0.000 0.314 93 S C -0.430 174.183 174.600 0.022 0.000 1.099 93 S CA -0.796 57.409 58.200 0.008 0.000 1.070 93 S CB 0.304 63.508 63.200 0.008 0.000 0.998 93 S HN 0.080 8.380 8.310 -0.016 0.000 0.474 94 S N 5.718 121.440 115.700 0.037 0.000 2.601 94 S HA 0.091 4.604 4.470 0.071 0.000 0.271 94 S C 0.115 174.772 174.600 0.094 0.000 1.305 94 S CA 0.110 58.347 58.200 0.062 0.000 1.022 94 S CB 0.623 63.850 63.200 0.045 0.000 0.940 94 S HN 0.134 8.461 8.310 0.029 0.000 0.525 95 G N 0.000 108.888 108.800 0.147 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 4.102 3.960 0.237 0.000 0.244 95 G CA 0.000 45.182 45.100 0.137 0.000 0.502 95 G HN 0.000 8.386 8.290 0.160 0.000 0.925