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 2dh8_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMNN SGADEIGKLF VGGLDWSTTQ ETLRSYFSQY GEVVDCVIMK DATA SEQUENCE DKTTNQSRGF GFVKFKDPNC VGTVLASRPH TLDGRNIDPK PCTPRGMQPS DATA SEQUENCE 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 -6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 -5 S N -0.413 115.287 115.700 -0.000 0.000 2.384 -5 S HA 0.063 4.533 4.470 -0.000 0.000 0.217 -5 S C 1.204 175.804 174.600 -0.000 0.000 1.041 -5 S CA 0.496 58.696 58.200 -0.000 0.000 0.948 -5 S CB 0.266 63.466 63.200 0.000 0.000 0.872 -5 S HN 0.348 8.658 8.310 0.000 0.000 0.512 -4 S N 1.630 117.330 115.700 -0.000 0.000 2.433 -4 S HA 0.045 4.514 4.470 -0.001 0.000 0.216 -4 S C 0.752 175.352 174.600 -0.001 0.000 1.031 -4 S CA 0.421 58.620 58.200 -0.001 0.000 0.931 -4 S CB 0.465 63.665 63.200 -0.001 0.000 0.875 -4 S HN -0.214 8.096 8.310 -0.000 0.000 0.553 -3 G N 0.423 109.223 108.800 -0.001 0.000 2.414 -3 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.236 -3 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.236 -3 G C -0.772 174.128 174.900 -0.001 0.000 1.293 -3 G CA -0.135 44.964 45.100 -0.001 0.000 0.869 -3 G HN -0.380 7.910 8.290 -0.001 0.000 0.556 -2 S N 0.676 116.374 115.700 -0.002 0.000 2.474 -2 S HA 0.059 4.528 4.470 -0.002 0.000 0.320 -2 S C 0.733 175.332 174.600 -0.002 0.000 1.067 -2 S CA -0.774 57.425 58.200 -0.002 0.000 1.127 -2 S CB 0.385 63.584 63.200 -0.002 0.000 0.971 -2 S HN 0.057 8.366 8.310 -0.002 0.000 0.472 -1 S N 8.416 124.115 115.700 -0.002 0.000 2.335 -1 S HA -0.088 4.381 4.470 -0.002 0.000 0.217 -1 S C -0.409 174.189 174.600 -0.002 0.000 1.032 -1 S CA 0.909 59.108 58.200 -0.002 0.000 0.985 -1 S CB 0.256 63.455 63.200 -0.001 0.000 0.896 -1 S HN 0.565 8.874 8.310 -0.001 0.000 0.445 0 G N -0.596 108.203 108.800 -0.002 0.000 2.409 0 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.421 0 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.421 0 G C -1.208 173.691 174.900 -0.001 0.000 1.259 0 G CA -0.776 44.323 45.100 -0.002 0.000 1.011 0 G HN -0.356 7.933 8.290 -0.001 0.000 0.497 1 M N 1.083 120.683 119.600 -0.001 0.000 2.159 1 M HA 0.185 4.664 4.480 -0.000 0.000 0.293 1 M C -0.141 176.159 176.300 -0.001 0.000 1.186 1 M CA -0.601 54.699 55.300 -0.001 0.000 1.073 1 M CB 0.715 33.314 32.600 -0.001 0.000 1.419 1 M HN -0.066 8.223 8.290 -0.002 0.000 0.490 2 N N 0.640 119.340 118.700 0.000 0.000 2.372 2 N HA 0.139 4.879 4.740 0.000 0.000 0.291 2 N C -0.875 174.635 175.510 0.001 0.000 1.024 2 N CA -0.240 52.811 53.050 0.001 0.000 0.873 2 N CB 0.929 39.417 38.487 0.001 0.000 1.206 2 N HN -0.021 8.359 8.380 0.000 0.000 0.486 3 N N 1.835 120.536 118.700 0.001 0.000 2.262 3 N HA 0.129 4.870 4.740 0.002 0.000 0.295 3 N C -0.437 175.075 175.510 0.003 0.000 1.161 3 N CA -0.058 52.992 53.050 0.001 0.000 0.767 3 N CB 2.102 40.589 38.487 0.001 0.000 1.499 3 N HN 0.205 8.585 8.380 0.001 0.000 0.476 4 S N 1.234 116.937 115.700 0.004 0.000 2.541 4 S HA 0.059 4.532 4.470 0.006 0.000 0.219 4 S C 0.913 175.516 174.600 0.006 0.000 1.025 4 S CA 0.135 58.338 58.200 0.005 0.000 0.917 4 S CB 1.101 64.305 63.200 0.006 0.000 0.859 4 S HN 0.374 8.686 8.310 0.003 0.000 0.584 5 G N 2.287 111.091 108.800 0.005 0.000 2.292 5 G HA2 -0.285 3.678 3.960 0.004 0.000 0.221 5 G HA3 -0.285 3.678 3.960 0.004 0.000 0.221 5 G C -1.068 173.837 174.900 0.008 0.000 0.657 5 G CA 0.024 45.127 45.100 0.005 0.000 1.036 5 G HN -0.357 7.978 8.290 0.004 -0.043 0.309 6 A N 2.492 125.316 122.820 0.008 0.000 2.752 6 A HA -0.149 4.179 4.320 0.014 0.000 0.292 6 A C -1.208 176.383 177.584 0.011 0.000 1.597 6 A CA 0.254 52.297 52.037 0.011 0.000 1.241 6 A CB -0.587 18.419 19.000 0.010 0.000 1.061 6 A HN 0.234 8.388 8.150 0.007 0.000 0.576 7 D N 3.490 123.899 120.400 0.014 0.000 2.861 7 D HA -0.040 4.608 4.640 0.013 0.000 0.216 7 D C -1.571 174.744 176.300 0.025 0.000 1.323 7 D CA 0.238 54.247 54.000 0.015 0.000 0.917 7 D CB 2.230 43.035 40.800 0.008 0.000 1.582 7 D HN -0.512 7.855 8.370 0.017 0.013 0.576 8 E N -0.496 119.722 120.200 0.031 0.000 2.868 8 E HA -0.267 4.117 4.350 0.056 0.000 0.278 8 E C -0.506 176.132 176.600 0.063 0.000 1.009 8 E CA 0.780 57.212 56.400 0.054 0.000 0.856 8 E CB -1.080 28.659 29.700 0.064 0.000 1.428 8 E HN 0.268 8.643 8.360 0.024 0.000 0.423 9 I N -2.443 118.158 120.570 0.051 0.000 2.133 9 I HA -0.231 3.966 4.170 0.044 0.000 0.238 9 I C 0.736 176.894 176.117 0.070 0.000 1.074 9 I CA 2.042 63.372 61.300 0.050 0.000 1.342 9 I CB 0.027 38.049 38.000 0.038 0.000 1.053 9 I HN -0.311 7.899 8.210 0.042 0.025 0.404 10 G N -4.429 104.422 108.800 0.085 0.000 3.124 10 G HA2 -0.077 3.960 3.960 0.128 0.000 0.212 10 G HA3 -0.077 3.963 3.960 0.133 0.000 0.212 10 G C -1.543 173.469 174.900 0.187 0.000 1.181 10 G CA -0.579 44.601 45.100 0.134 0.000 0.803 10 G HN -0.173 8.159 8.290 0.070 0.000 0.529 11 K N -0.421 120.067 120.400 0.147 0.000 2.098 11 K HA 0.257 4.791 4.320 0.151 -0.123 0.258 11 K C -2.180 174.531 176.600 0.185 0.000 0.973 11 K CA -0.444 55.941 56.287 0.163 0.000 0.898 11 K CB 2.143 34.734 32.500 0.152 0.000 1.057 11 K HN -0.703 7.395 8.250 0.116 0.222 0.447 12 L N 2.609 123.934 121.223 0.170 0.000 2.446 12 L HA 0.549 5.208 4.340 0.127 -0.243 0.268 12 L C -1.880 175.011 176.870 0.035 0.000 0.975 12 L CA -0.792 54.106 54.840 0.097 0.000 0.848 12 L CB 3.432 45.519 42.059 0.048 0.000 1.225 12 L HN -0.000 8.320 8.230 0.151 0.000 0.410 13 F N 8.621 128.525 119.950 -0.076 0.000 2.413 13 F HA 0.309 4.684 4.527 -0.491 -0.142 0.359 13 F C -1.548 174.120 175.800 -0.221 0.000 1.122 13 F CA -1.701 56.135 58.000 -0.273 0.000 1.160 13 F CB 1.107 39.967 39.000 -0.234 0.000 1.146 13 F HN 0.398 8.848 8.300 0.250 0.000 0.514 14 V N 9.351 128.784 119.914 -0.802 0.000 2.408 14 V HA -0.015 4.073 4.120 -0.246 -0.117 0.267 14 V C -0.762 174.877 176.094 -0.759 0.000 1.047 14 V CA -0.968 61.017 62.300 -0.526 0.000 0.937 14 V CB -0.280 31.386 31.823 -0.261 0.000 0.999 14 V HN -0.430 7.254 8.190 -0.843 0.000 0.472 15 G N 5.222 113.804 108.800 -0.362 0.000 2.437 15 G HA2 0.446 4.245 3.960 -0.269 0.000 0.315 15 G HA3 0.446 4.450 3.960 0.074 0.000 0.315 15 G C -1.242 173.646 174.900 -0.019 0.000 1.210 15 G CA -1.127 43.879 45.100 -0.156 0.000 0.943 15 G HN 0.575 8.652 8.290 -0.151 0.122 0.471 16 G N 4.092 112.894 108.800 0.004 0.000 2.245 16 G HA2 -0.242 3.751 3.960 0.055 0.000 0.116 16 G HA3 -0.242 3.868 3.960 0.027 -0.134 0.116 16 G C -1.048 173.854 174.900 0.003 0.000 1.054 16 G CA -0.522 44.594 45.100 0.027 0.000 0.728 16 G HN 0.238 8.537 8.290 0.014 0.000 0.483 17 L N -1.240 119.978 121.223 -0.008 0.000 2.470 17 L HA -0.115 4.181 4.340 -0.075 0.000 0.243 17 L C -1.168 175.692 176.870 -0.017 0.000 1.227 17 L CA 0.802 55.614 54.840 -0.047 0.000 0.824 17 L CB 0.099 42.105 42.059 -0.087 0.000 1.175 17 L HN -0.589 7.511 8.230 0.013 0.137 0.503 18 D N -2.764 117.595 120.400 -0.068 0.000 2.646 18 D HA 0.205 4.883 4.640 0.063 0.000 0.245 18 D C 0.829 177.057 176.300 -0.120 0.000 1.099 18 D CA -1.450 52.509 54.000 -0.069 0.000 0.849 18 D CB 2.719 43.408 40.800 -0.185 0.000 1.448 18 D HN -0.461 7.842 8.370 -0.112 0.000 0.489 19 W N 3.564 124.849 121.300 -0.025 0.000 2.276 19 W HA -0.383 4.491 4.660 -0.032 -0.234 0.307 19 W C 0.353 176.853 176.519 -0.031 0.000 1.240 19 W CA 2.395 59.724 57.345 -0.026 0.000 1.249 19 W CB -1.480 27.972 29.460 -0.013 0.000 1.140 19 W HN 0.446 8.881 8.180 0.425 0.000 0.519 20 S N -2.019 113.066 115.700 -1.024 0.000 2.371 20 S HA -0.224 3.771 4.470 -0.793 0.000 0.224 20 S C 0.516 174.862 174.600 -0.422 0.000 1.029 20 S CA 1.614 59.259 58.200 -0.924 0.000 0.978 20 S CB -0.350 62.133 63.200 -1.196 0.000 0.833 20 S HN -0.885 6.652 8.310 -1.485 -0.118 0.466 21 T N 5.207 119.552 114.554 -0.347 0.000 2.872 21 T HA -0.259 3.960 4.350 -0.217 0.000 0.292 21 T C -0.865 173.743 174.700 -0.154 0.000 1.036 21 T CA 2.663 64.632 62.100 -0.219 0.000 1.136 21 T CB 0.495 69.254 68.868 -0.182 0.000 1.052 21 T HN -0.314 7.591 8.240 -0.405 0.092 0.512 22 T N -1.112 113.372 114.554 -0.118 0.000 2.940 22 T HA 0.192 4.496 4.350 -0.076 0.000 0.288 22 T C 0.624 175.293 174.700 -0.051 0.000 1.045 22 T CA -2.312 59.741 62.100 -0.078 0.000 1.018 22 T CB 2.747 71.576 68.868 -0.066 0.000 1.151 22 T HN -0.324 7.844 8.240 -0.120 0.000 0.529 23 Q N 0.908 120.685 119.800 -0.038 0.000 2.123 23 Q HA -0.258 4.068 4.340 -0.022 0.000 0.199 23 Q C 1.958 177.955 176.000 -0.004 0.000 0.966 23 Q CA 4.293 60.083 55.803 -0.023 0.000 0.845 23 Q CB 0.086 28.809 28.738 -0.026 0.000 0.907 23 Q HN 0.398 8.644 8.270 -0.040 0.000 0.439 24 E N -1.049 119.146 120.200 -0.008 0.000 2.012 24 E HA -0.270 4.083 4.350 0.005 0.000 0.197 24 E C 2.503 179.116 176.600 0.021 0.000 1.007 24 E CA 3.390 59.791 56.400 0.003 0.000 0.816 24 E CB -0.673 29.024 29.700 -0.005 0.000 0.762 24 E HN 0.315 8.664 8.360 -0.018 0.000 0.451 25 T N 2.264 116.825 114.554 0.011 0.000 2.720 25 T HA -0.347 4.028 4.350 0.041 0.000 0.268 25 T C 1.969 176.718 174.700 0.083 0.000 1.037 25 T CA 3.739 65.857 62.100 0.029 0.000 1.144 25 T CB -0.058 68.802 68.868 -0.014 0.000 0.864 25 T HN -0.744 7.490 8.240 -0.010 0.000 0.444 26 L N 1.260 122.524 121.223 0.068 0.000 2.042 26 L HA -0.365 4.076 4.340 0.169 0.000 0.210 26 L C 1.190 178.221 176.870 0.269 0.000 1.076 26 L CA 3.268 58.203 54.840 0.158 0.000 0.749 26 L CB -0.436 41.678 42.059 0.090 0.000 0.893 26 L HN -0.468 7.766 8.230 0.021 0.009 0.432 27 R N -1.525 119.063 120.500 0.146 0.000 2.097 27 R HA -0.579 3.819 4.340 0.097 0.000 0.236 27 R C 2.536 178.939 176.300 0.171 0.000 1.135 27 R CA 4.198 60.369 56.100 0.118 0.000 0.934 27 R CB -0.366 29.959 30.300 0.042 0.000 0.846 27 R HN 0.036 8.269 8.270 0.087 0.089 0.431 28 S N 0.115 115.900 115.700 0.143 0.000 2.353 28 S HA -0.323 4.208 4.470 0.102 0.000 0.222 28 S C 2.603 177.312 174.600 0.182 0.000 1.035 28 S CA 3.424 61.702 58.200 0.130 0.000 1.025 28 S CB 0.013 63.267 63.200 0.090 0.000 0.902 28 S HN -0.678 7.700 8.310 0.113 0.000 0.440 29 Y N 3.094 123.448 120.300 0.089 0.000 2.132 29 Y HA -0.427 4.144 4.550 0.036 0.000 0.280 29 Y C 0.400 176.372 175.900 0.120 0.000 1.193 29 Y CA 3.455 61.588 58.100 0.055 0.000 1.157 29 Y CB -0.091 38.362 38.460 -0.012 0.000 0.966 29 Y HN -0.130 8.331 8.280 0.302 0.000 0.511 30 F N -6.776 113.338 119.950 0.274 0.000 2.530 30 F HA -0.036 4.741 4.527 0.416 0.000 0.292 30 F C 1.787 177.811 175.800 0.373 0.000 1.109 30 F CA 2.249 60.452 58.000 0.338 0.000 1.450 30 F CB 1.174 40.322 39.000 0.247 0.000 1.114 30 F HN -0.583 8.023 8.300 0.525 0.009 0.560 31 S N 2.346 118.253 115.700 0.345 0.000 2.383 31 S HA -0.268 4.601 4.470 0.252 -0.247 0.229 31 S C 1.813 176.524 174.600 0.184 0.000 1.030 31 S CA 3.207 61.544 58.200 0.230 0.000 1.002 31 S CB -0.166 63.105 63.200 0.119 0.000 0.829 31 S HN 0.277 8.548 8.310 0.298 0.217 0.467 32 Q N -0.442 119.397 119.800 0.066 0.000 2.234 32 Q HA -0.242 4.044 4.340 -0.090 0.000 0.206 32 Q C 1.574 177.457 176.000 -0.196 0.000 0.980 32 Q CA 2.323 58.041 55.803 -0.142 0.000 0.869 32 Q CB -0.396 28.129 28.738 -0.355 0.000 0.912 32 Q HN -0.175 8.123 8.270 0.075 0.017 0.436 33 Y N -1.704 118.651 120.300 0.091 0.000 2.301 33 Y HA -0.086 4.475 4.550 0.018 0.000 0.295 33 Y C 0.780 176.751 175.900 0.118 0.000 1.126 33 Y CA 1.618 59.764 58.100 0.077 0.000 1.154 33 Y CB 1.574 40.077 38.460 0.071 0.000 1.075 33 Y HN -0.561 7.784 8.280 0.368 0.156 0.534 34 G N -4.370 104.764 108.800 0.556 0.000 2.706 34 G HA2 0.214 4.352 3.960 0.297 0.000 0.297 34 G HA3 0.214 4.472 3.960 0.496 0.000 0.297 34 G C -2.606 172.659 174.900 0.610 0.000 1.403 34 G CA -0.620 44.816 45.100 0.560 0.000 0.954 34 G HN -0.494 8.280 8.290 0.806 0.000 0.500 35 E N 3.686 124.097 120.200 0.353 0.000 2.562 35 E HA -0.251 4.181 4.350 0.136 0.000 0.241 35 E C -0.597 176.047 176.600 0.073 0.000 1.136 35 E CA 0.191 56.699 56.400 0.180 0.000 0.952 35 E CB 0.144 29.918 29.700 0.124 0.000 0.975 35 E HN 0.434 8.971 8.360 0.296 0.000 0.494 36 V N 8.120 128.000 119.914 -0.057 0.000 2.493 36 V HA -0.250 3.718 4.120 -0.591 -0.202 0.292 36 V C 0.288 176.294 176.094 -0.147 0.000 1.016 36 V CA 1.552 63.695 62.300 -0.262 0.000 1.097 36 V CB 0.030 31.739 31.823 -0.190 0.000 0.947 36 V HN 0.071 8.273 8.190 0.021 0.000 0.479 37 V N 6.237 126.050 119.914 -0.169 0.000 2.685 37 V HA -0.036 4.053 4.120 -0.052 0.000 0.244 37 V C -0.625 175.418 176.094 -0.085 0.000 1.054 37 V CA 1.665 63.915 62.300 -0.085 0.000 1.076 37 V CB 0.823 32.617 31.823 -0.049 0.000 0.725 37 V HN 0.083 7.993 8.190 -0.271 0.117 0.467 38 D N -2.522 117.806 120.400 -0.120 0.000 2.966 38 D HA 0.216 4.813 4.640 -0.071 0.000 0.222 38 D C -2.566 173.669 176.300 -0.108 0.000 1.292 38 D CA -0.100 53.846 54.000 -0.090 0.000 0.907 38 D CB 3.303 44.063 40.800 -0.066 0.000 1.621 38 D HN -0.665 7.599 8.370 -0.176 0.000 0.557 39 C N 5.195 124.446 119.300 -0.081 0.000 2.379 39 C HA 0.554 5.088 4.460 -0.098 -0.133 0.323 39 C C -2.216 172.754 174.990 -0.033 0.000 1.262 39 C CA -2.014 56.960 59.018 -0.072 0.000 1.581 39 C CB 2.372 30.076 27.740 -0.061 0.000 2.221 39 C HN 0.305 8.497 8.230 -0.064 0.000 0.497 40 V N 8.119 128.032 119.914 -0.001 0.000 2.789 40 V HA 0.348 4.466 4.120 -0.004 0.000 0.311 40 V C -1.899 174.202 176.094 0.013 0.000 1.073 40 V CA -1.589 60.727 62.300 0.027 0.000 0.921 40 V CB 3.899 35.768 31.823 0.076 0.000 1.009 40 V HN 0.633 8.825 8.190 0.005 0.000 0.426 41 I N 4.949 125.497 120.570 -0.036 0.000 2.493 41 I HA 0.191 4.265 4.170 -0.160 0.000 0.279 41 I C -1.165 174.851 176.117 -0.169 0.000 1.045 41 I CA -1.398 59.830 61.300 -0.119 0.000 1.106 41 I CB 1.521 39.454 38.000 -0.112 0.000 1.216 41 I HN 0.243 8.434 8.210 -0.031 0.000 0.459 42 M N 5.886 125.306 119.600 -0.300 0.000 2.248 42 M HA -0.167 4.211 4.480 -0.170 0.000 0.343 42 M C -0.518 175.581 176.300 -0.334 0.000 1.243 42 M CA 0.868 55.942 55.300 -0.377 0.000 1.025 42 M CB -0.090 32.008 32.600 -0.836 0.000 1.759 42 M HN -0.104 7.982 8.290 -0.339 0.000 0.452 43 K N 0.519 120.824 120.400 -0.158 0.000 2.409 43 K HA 0.386 4.746 4.320 -0.090 -0.094 0.252 43 K C -0.847 175.746 176.600 -0.011 0.000 1.036 43 K CA -1.522 54.720 56.287 -0.075 0.000 0.871 43 K CB 3.777 36.256 32.500 -0.036 0.000 1.374 43 K HN -0.112 8.075 8.250 -0.105 0.000 0.459 44 D N -0.329 120.084 120.400 0.021 0.000 2.384 44 D HA -0.059 4.618 4.640 0.063 0.000 0.244 44 D C 0.633 176.954 176.300 0.034 0.000 1.251 44 D CA 0.199 54.225 54.000 0.043 0.000 0.961 44 D CB 1.760 42.586 40.800 0.043 0.000 1.116 44 D HN -0.135 8.266 8.370 0.022 -0.019 0.484 45 K N 1.053 121.476 120.400 0.038 0.000 2.067 45 K HA -0.128 4.210 4.320 0.029 0.000 0.203 45 K C 0.659 177.272 176.600 0.022 0.000 1.048 45 K CA 2.437 58.742 56.287 0.030 0.000 0.954 45 K CB 0.358 32.877 32.500 0.032 0.000 0.737 45 K HN 0.452 8.728 8.250 0.043 0.000 0.444 46 T N -0.839 113.727 114.554 0.020 0.000 3.044 46 T HA 0.086 4.444 4.350 0.013 0.000 0.237 46 T C 1.566 176.275 174.700 0.014 0.000 1.001 46 T CA 2.157 64.266 62.100 0.014 0.000 1.160 46 T CB 0.772 69.646 68.868 0.011 0.000 0.889 46 T HN -0.640 7.812 8.240 0.023 -0.197 0.442 47 T N 2.022 116.585 114.554 0.015 0.000 2.962 47 T HA -0.191 4.164 4.350 0.009 0.000 0.270 47 T C -0.685 174.031 174.700 0.027 0.000 1.088 47 T CA 1.903 64.012 62.100 0.015 0.000 1.127 47 T CB 0.254 69.128 68.868 0.010 0.000 0.883 47 T HN -0.332 8.245 8.240 0.016 -0.327 0.493 48 N N -2.718 115.999 118.700 0.027 0.000 2.714 48 N HA -0.356 4.578 4.740 0.019 -0.182 0.252 48 N C -1.722 173.811 175.510 0.038 0.000 1.014 48 N CA 1.076 54.141 53.050 0.025 0.000 0.735 48 N CB -0.880 37.620 38.487 0.021 0.000 0.924 48 N HN 0.173 8.531 8.380 0.025 0.037 0.540 49 Q N -2.989 116.843 119.800 0.052 0.000 2.365 49 Q HA 0.137 4.534 4.340 0.095 0.000 0.269 49 Q C -0.258 175.781 176.000 0.065 0.000 1.061 49 Q CA -1.828 54.031 55.803 0.093 0.000 0.816 49 Q CB 2.921 31.749 28.738 0.151 0.000 1.325 49 Q HN -0.465 7.876 8.270 0.045 -0.043 0.446 50 S N 5.438 121.168 115.700 0.051 0.000 2.973 50 S HA -0.236 4.434 4.470 -0.107 -0.264 0.357 50 S C 1.085 175.700 174.600 0.026 0.000 1.159 50 S CA 1.771 59.956 58.200 -0.026 0.000 1.423 50 S CB -0.356 62.815 63.200 -0.050 0.000 1.115 50 S HN 0.572 8.923 8.310 0.068 0.000 0.563 51 R N 7.693 128.184 120.500 -0.015 0.000 2.113 51 R HA -0.311 4.117 4.340 0.145 0.000 0.244 51 R C 0.655 177.076 176.300 0.202 0.000 1.142 51 R CA 2.734 58.914 56.100 0.134 0.000 0.953 51 R CB 0.214 30.691 30.300 0.294 0.000 0.860 51 R HN -0.062 8.141 8.270 -0.112 0.000 0.438 52 G N -4.205 104.700 108.800 0.175 0.000 2.828 52 G HA2 -0.014 4.068 3.960 0.093 0.000 0.226 52 G HA3 -0.014 4.095 3.960 0.248 0.000 0.226 52 G C -2.175 172.915 174.900 0.316 0.000 1.090 52 G CA -0.472 44.757 45.100 0.215 0.000 1.035 52 G HN 0.088 8.337 8.290 -0.068 0.000 0.578 53 F N -5.016 114.855 119.950 -0.131 0.000 2.769 53 F HA 1.010 5.457 4.527 -0.445 -0.187 0.313 53 F C -2.577 173.016 175.800 -0.346 0.000 1.146 53 F CA -1.983 55.818 58.000 -0.331 0.000 0.934 53 F CB 1.215 40.057 39.000 -0.263 0.000 1.283 53 F HN -0.683 7.442 8.300 -0.292 0.000 0.443 54 G N -1.543 106.896 108.800 -0.602 0.000 2.694 54 G HA2 0.556 4.352 3.960 -0.272 0.000 0.246 54 G HA3 0.556 4.441 3.960 -0.309 -0.111 0.246 54 G C -2.599 171.814 174.900 -0.811 0.000 1.205 54 G CA 0.299 45.114 45.100 -0.474 0.000 0.891 54 G HN 0.047 7.810 8.290 -0.879 0.000 0.515 55 F N -3.338 116.510 119.950 -0.171 0.000 2.686 55 F HA 0.599 5.215 4.527 -0.132 -0.168 0.311 55 F C -1.349 174.319 175.800 -0.221 0.000 1.128 55 F CA -0.731 57.189 58.000 -0.132 0.000 0.946 55 F CB 5.543 44.532 39.000 -0.018 0.000 1.336 55 F HN 0.562 8.764 8.300 0.006 0.102 0.457 56 V N -0.335 119.538 119.914 -0.067 0.000 2.697 56 V HA 0.351 4.481 4.120 -0.242 -0.156 0.300 56 V C -1.947 174.003 176.094 -0.239 0.000 1.115 56 V CA -0.793 61.335 62.300 -0.287 0.000 0.912 56 V CB 4.083 35.507 31.823 -0.666 0.000 1.024 56 V HN 0.465 8.685 8.190 0.049 0.000 0.431 57 K N 5.224 125.465 120.400 -0.266 0.000 2.098 57 K HA 0.502 4.953 4.320 -0.019 -0.143 0.261 57 K C -1.124 175.250 176.600 -0.377 0.000 0.987 57 K CA -1.354 54.831 56.287 -0.169 0.000 0.916 57 K CB 3.094 35.540 32.500 -0.089 0.000 1.039 57 K HN 0.771 8.757 8.250 -0.259 0.109 0.455 58 F N 1.785 121.738 119.950 0.006 0.000 2.539 58 F HA 0.350 5.067 4.527 0.030 -0.171 0.318 58 F C 0.026 175.839 175.800 0.023 0.000 1.135 58 F CA -0.675 57.339 58.000 0.023 0.000 0.915 58 F CB 2.994 42.012 39.000 0.031 0.000 1.176 58 F HN 0.160 8.565 8.300 0.174 0.000 0.440 59 K N 3.466 123.977 120.400 0.185 0.000 2.189 59 K HA -0.371 3.996 4.320 0.078 0.000 0.207 59 K C -0.511 176.160 176.600 0.118 0.000 1.046 59 K CA 2.653 59.010 56.287 0.117 0.000 0.928 59 K CB 0.254 32.812 32.500 0.096 0.000 0.720 59 K HN 0.032 8.384 8.250 0.171 0.000 0.458 60 D N -5.029 115.464 120.400 0.155 0.000 2.498 60 D HA 0.314 5.000 4.640 0.077 0.000 0.247 60 D C -1.212 175.144 176.300 0.094 0.000 1.070 60 D CA -3.262 50.797 54.000 0.099 0.000 0.842 60 D CB 2.541 43.383 40.800 0.070 0.000 1.361 60 D HN -0.641 7.837 8.370 0.228 0.029 0.484 61 P HA 0.020 4.480 4.420 0.067 0.000 0.239 61 P C -0.665 176.637 177.300 0.003 0.000 1.184 61 P CA 0.932 64.058 63.100 0.044 0.000 0.760 61 P CB 0.436 32.158 31.700 0.037 0.000 0.884 62 N N -1.704 116.989 118.700 -0.011 0.000 2.409 62 N HA -0.058 4.663 4.740 -0.031 0.000 0.174 62 N C 1.046 176.495 175.510 -0.102 0.000 1.037 62 N CA 1.723 54.751 53.050 -0.037 0.000 0.898 62 N CB -0.349 38.128 38.487 -0.016 0.000 1.010 62 N HN -0.615 7.851 8.380 0.009 -0.081 0.445 63 C N 0.436 119.638 119.300 -0.163 0.000 2.413 63 C HA -0.389 3.921 4.460 -0.251 0.000 0.277 63 C C 1.395 176.037 174.990 -0.579 0.000 1.265 63 C CA 4.346 63.126 59.018 -0.397 0.000 1.752 63 C CB -0.411 26.977 27.740 -0.587 0.000 1.998 63 C HN -0.575 7.602 8.230 -0.087 0.000 0.489 64 V N -0.526 119.115 119.914 -0.455 0.000 2.282 64 V HA -0.494 3.382 4.120 -0.407 0.000 0.249 64 V C 2.003 177.993 176.094 -0.174 0.000 1.057 64 V CA 4.588 66.712 62.300 -0.292 0.000 1.032 64 V CB -0.738 31.038 31.823 -0.078 0.000 0.645 64 V HN -0.178 7.818 8.190 -0.303 0.012 0.447 65 G N -1.794 106.938 108.800 -0.114 0.000 2.459 65 G HA2 -0.354 3.583 3.960 -0.039 0.000 0.217 65 G HA3 -0.354 3.579 3.960 -0.044 0.000 0.217 65 G C 1.059 175.925 174.900 -0.057 0.000 1.183 65 G CA 2.322 47.386 45.100 -0.061 0.000 0.776 65 G HN -0.519 7.705 8.290 -0.110 0.000 0.552 66 T N 4.035 118.547 114.554 -0.070 0.000 2.680 66 T HA -0.497 3.856 4.350 0.005 0.000 0.268 66 T C 2.144 176.842 174.700 -0.003 0.000 1.033 66 T CA 4.973 67.061 62.100 -0.019 0.000 1.152 66 T CB -0.270 68.596 68.868 -0.003 0.000 0.859 66 T HN -0.688 7.495 8.240 -0.094 0.000 0.452 67 V N 0.218 120.076 119.914 -0.094 0.000 2.379 67 V HA -0.293 3.711 4.120 -0.194 0.000 0.245 67 V C 1.931 178.032 176.094 0.011 0.000 1.044 67 V CA 3.060 65.275 62.300 -0.142 0.000 1.036 67 V CB -0.748 30.915 31.823 -0.267 0.000 0.664 67 V HN -0.673 7.411 8.190 -0.163 0.008 0.453 68 L N -0.765 120.451 121.223 -0.011 0.000 2.261 68 L HA -0.338 4.032 4.340 0.049 0.000 0.216 68 L C 1.829 178.727 176.870 0.047 0.000 1.114 68 L CA 2.670 57.527 54.840 0.028 0.000 0.777 68 L CB -0.792 41.273 42.059 0.011 0.000 0.910 68 L HN -0.121 8.006 8.230 -0.052 0.072 0.440 69 A N -3.186 119.656 122.820 0.036 0.000 2.095 69 A HA -0.011 4.326 4.320 0.028 0.000 0.212 69 A C 0.971 178.576 177.584 0.036 0.000 1.162 69 A CA 1.654 53.710 52.037 0.032 0.000 0.753 69 A CB -0.000 19.013 19.000 0.023 0.000 0.840 69 A HN -0.088 7.921 8.150 0.023 0.155 0.468 70 S N -1.917 113.817 115.700 0.056 0.000 2.527 70 S HA -0.088 4.381 4.470 -0.002 0.000 0.222 70 S C 0.543 175.075 174.600 -0.113 0.000 0.985 70 S CA 1.205 59.405 58.200 0.000 0.000 0.921 70 S CB 0.569 63.793 63.200 0.040 0.000 0.772 70 S HN -0.372 7.849 8.310 0.078 0.136 0.529 71 R N 0.320 120.844 120.500 0.039 0.000 2.817 71 R HA -0.127 4.273 4.340 0.100 0.000 0.264 71 R C -1.353 174.939 176.300 -0.015 0.000 1.009 71 R CA -0.251 55.896 56.100 0.078 0.000 1.133 71 R CB -0.398 30.000 30.300 0.163 0.000 1.013 71 R HN -0.995 7.292 8.270 0.116 0.053 0.453 72 P HA 0.057 4.551 4.420 0.123 0.000 0.282 72 P C -1.312 175.964 177.300 -0.040 0.000 1.286 72 P CA -0.526 62.601 63.100 0.045 0.000 0.777 72 P CB 1.789 33.511 31.700 0.037 0.000 1.184 73 H N -2.794 116.296 119.070 0.033 0.000 2.865 73 H HA 0.291 4.887 4.556 0.067 0.000 0.372 73 H C -0.965 174.398 175.328 0.058 0.000 1.173 73 H CA -0.326 55.758 56.048 0.059 0.000 1.147 73 H CB 5.057 34.855 29.762 0.060 0.000 1.805 73 H HN -0.201 8.199 8.280 0.200 0.000 0.553 74 T N 3.337 118.011 114.554 0.199 0.000 3.842 74 T HA 0.278 4.886 4.350 0.018 -0.247 0.336 74 T C -1.719 172.946 174.700 -0.057 0.000 0.900 74 T CA 0.311 62.443 62.100 0.053 0.000 1.022 74 T CB 1.179 70.067 68.868 0.033 0.000 1.068 74 T HN 0.091 8.528 8.240 0.329 0.000 0.464 75 L N 4.745 125.780 121.223 -0.314 0.000 2.330 75 L HA 0.428 4.445 4.340 -0.539 0.000 0.271 75 L C -0.921 175.753 176.870 -0.326 0.000 1.013 75 L CA -1.359 53.109 54.840 -0.620 0.000 0.816 75 L CB 3.134 44.398 42.059 -1.326 0.000 1.287 75 L HN 0.043 8.127 8.230 -0.244 0.000 0.435 76 D N 3.343 123.584 120.400 -0.265 0.000 2.704 76 D HA -0.301 4.248 4.640 -0.152 0.000 0.232 76 D C -0.034 176.177 176.300 -0.148 0.000 1.183 76 D CA 1.329 55.215 54.000 -0.190 0.000 0.647 76 D CB -0.960 39.706 40.800 -0.224 0.000 1.013 76 D HN 0.513 8.719 8.370 -0.274 0.000 0.415 77 G N -5.898 102.841 108.800 -0.102 0.000 2.361 77 G HA2 -0.455 3.478 3.960 -0.044 0.000 0.294 77 G HA3 -0.455 3.471 3.960 -0.056 0.000 0.294 77 G C -1.011 173.854 174.900 -0.059 0.000 1.004 77 G CA 0.779 45.841 45.100 -0.064 0.000 0.870 77 G HN 0.330 8.563 8.290 -0.094 0.000 0.510 78 R N -1.212 119.240 120.500 -0.079 0.000 2.532 78 R HA 0.168 4.493 4.340 -0.027 0.000 0.297 78 R C -2.024 174.252 176.300 -0.040 0.000 0.984 78 R CA -1.395 54.671 56.100 -0.056 0.000 0.884 78 R CB 2.778 33.029 30.300 -0.082 0.000 1.182 78 R HN -0.291 7.765 8.270 -0.110 0.148 0.442 79 N N 6.606 125.303 118.700 -0.005 0.000 2.416 79 N HA -0.115 4.637 4.740 0.021 0.000 0.271 79 N C -0.474 175.051 175.510 0.025 0.000 1.245 79 N CA 1.603 54.663 53.050 0.017 0.000 0.940 79 N CB -0.238 38.265 38.487 0.026 0.000 1.175 79 N HN 0.395 8.776 8.380 0.003 0.000 0.483 80 I N -2.164 118.429 120.570 0.038 0.000 2.982 80 I HA 0.549 4.865 4.170 0.031 -0.127 0.312 80 I C -1.983 174.194 176.117 0.101 0.000 1.041 80 I CA -2.312 59.017 61.300 0.048 0.000 1.053 80 I CB 4.161 42.175 38.000 0.023 0.000 1.248 80 I HN -0.488 7.751 8.210 0.048 0.000 0.471 81 D N -0.756 119.695 120.400 0.085 0.000 2.613 81 D HA 0.540 5.267 4.640 0.145 0.000 0.230 81 D C -2.266 174.085 176.300 0.084 0.000 1.365 81 D CA -2.674 51.390 54.000 0.107 0.000 0.976 81 D CB 3.320 44.181 40.800 0.101 0.000 1.415 81 D HN -0.228 8.077 8.370 0.047 0.093 0.589 82 P HA 0.041 4.611 4.420 0.018 -0.139 0.273 82 P C -1.201 176.161 177.300 0.103 0.000 1.250 82 P CA -0.548 62.589 63.100 0.062 0.000 0.793 82 P CB 1.256 32.986 31.700 0.050 0.000 1.011 83 K N -3.795 116.682 120.400 0.128 0.000 2.542 83 K HA 0.290 4.672 4.320 0.102 0.000 0.259 83 K C -1.587 175.084 176.600 0.117 0.000 0.932 83 K CA -2.547 53.825 56.287 0.143 0.000 0.820 83 K CB 2.838 35.470 32.500 0.220 0.000 1.345 83 K HN 0.020 8.330 8.250 0.101 0.000 0.432 84 P HA 0.053 4.513 4.420 0.066 0.000 0.239 84 P C -1.060 176.287 177.300 0.079 0.000 1.184 84 P CA 0.411 63.551 63.100 0.065 0.000 0.760 84 P CB 0.264 31.987 31.700 0.039 0.000 0.884 85 C N -6.425 112.930 119.300 0.092 0.000 4.397 85 C HA -0.169 4.324 4.460 0.055 0.000 0.291 85 C C -1.080 173.931 174.990 0.035 0.000 1.408 85 C CA 0.393 59.462 59.018 0.085 0.000 1.971 85 C CB -0.901 26.933 27.740 0.156 0.000 1.258 85 C HN 0.119 8.298 8.230 0.099 0.111 0.795 86 T N -1.186 113.377 114.554 0.016 0.000 2.908 86 T HA 0.394 4.746 4.350 0.005 0.000 0.290 86 T C -1.779 172.912 174.700 -0.014 0.000 1.034 86 T CA -2.973 59.130 62.100 0.004 0.000 1.010 86 T CB 0.841 69.716 68.868 0.011 0.000 1.068 86 T HN -0.674 7.549 8.240 0.019 0.028 0.481 87 P HA 0.104 4.503 4.420 -0.035 0.000 0.272 87 P C -0.983 176.308 177.300 -0.016 0.000 1.223 87 P CA -0.435 62.651 63.100 -0.023 0.000 0.784 87 P CB 0.566 32.254 31.700 -0.019 0.000 0.923 88 R N 0.388 120.877 120.500 -0.019 0.000 2.890 88 R HA -0.269 4.066 4.340 -0.009 0.000 0.271 88 R C 0.053 176.349 176.300 -0.007 0.000 0.983 88 R CA 0.497 56.590 56.100 -0.012 0.000 1.145 88 R CB -0.144 30.148 30.300 -0.013 0.000 1.050 88 R HN 0.216 8.470 8.270 -0.025 0.000 0.465 89 G N -1.011 107.787 108.800 -0.004 0.000 2.362 89 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.517 89 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.517 89 G C -2.076 172.824 174.900 0.001 0.000 1.256 89 G CA -0.788 44.311 45.100 -0.002 0.000 1.027 89 G HN 0.107 8.395 8.290 -0.003 0.000 0.491 90 M N -0.069 119.531 119.600 0.001 0.000 2.762 90 M HA 0.315 4.797 4.480 0.003 0.000 0.306 90 M C -1.334 174.968 176.300 0.003 0.000 1.223 90 M CA -0.385 54.916 55.300 0.003 0.000 0.896 90 M CB 2.749 35.351 32.600 0.002 0.000 1.684 90 M HN 0.311 8.601 8.290 0.000 0.000 0.491 91 Q N -0.595 119.207 119.800 0.004 0.000 2.359 91 Q HA 0.386 4.728 4.340 0.003 0.000 0.274 91 Q C -1.367 174.636 176.000 0.004 0.000 1.074 91 Q CA -1.415 54.391 55.803 0.004 0.000 0.810 91 Q CB 1.655 30.396 28.738 0.005 0.000 1.342 91 Q HN 0.195 8.467 8.270 0.004 0.000 0.427 92 P HA 0.029 4.451 4.420 0.003 0.000 0.239 92 P C 0.202 177.504 177.300 0.004 0.000 1.184 92 P CA 0.517 63.619 63.100 0.003 0.000 0.760 92 P CB 0.568 32.270 31.700 0.003 0.000 0.884 93 S N -0.483 115.219 115.700 0.004 0.000 2.407 93 S HA -0.281 4.191 4.470 0.004 0.000 0.244 93 S C 1.100 175.702 174.600 0.003 0.000 1.077 93 S CA 2.063 60.265 58.200 0.004 0.000 1.159 93 S CB 0.355 63.558 63.200 0.004 0.000 1.045 93 S HN -0.109 8.102 8.310 0.004 0.102 0.438 94 G N -0.233 108.569 108.800 0.003 0.000 2.526 94 G HA2 -0.130 3.832 3.960 0.003 0.000 0.250 94 G HA3 -0.130 3.832 3.960 0.003 0.000 0.250 94 G C -2.635 172.267 174.900 0.003 0.000 1.289 94 G CA -0.698 44.404 45.100 0.003 0.000 0.947 94 G HN -0.636 7.656 8.290 0.003 0.000 0.517 95 P HA -0.035 4.386 4.420 0.003 0.000 0.234 95 P C -0.318 176.983 177.300 0.002 0.000 1.167 95 P CA -0.123 62.978 63.100 0.003 0.000 0.763 95 P CB 0.255 31.956 31.700 0.002 0.000 0.835 96 S N 1.668 117.369 115.700 0.002 0.000 3.448 96 S HA -0.252 4.219 4.470 0.001 0.000 0.408 96 S C -0.558 174.041 174.600 -0.001 0.000 1.128 96 S CA 1.090 59.291 58.200 0.001 0.000 1.339 96 S CB 0.020 63.220 63.200 0.001 0.000 0.915 96 S HN 0.177 8.401 8.310 0.002 0.087 0.546 97 S N 3.827 119.527 115.700 -0.000 0.000 2.627 97 S HA 0.206 4.674 4.470 -0.004 0.000 0.268 97 S C -1.270 173.331 174.600 0.002 0.000 1.130 97 S CA -0.500 57.700 58.200 -0.001 0.000 0.819 97 S CB 1.377 64.578 63.200 0.001 0.000 1.100 97 S HN -0.307 8.003 8.310 0.001 0.000 0.465 98 G N 0.000 108.802 108.800 0.004 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 98 G CA 0.000 45.103 45.100 0.006 0.000 0.502 98 G HN 0.000 8.292 8.290 0.004 0.000 0.925