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 2g35_11_A DATA FIRST_RESID 1 DATA SEQUENCE LKTYGVSFFL VKEKMKGKNK LVPRLLGITK ECVMRVDEKT KEVIQEWSLT DATA SEQUENCE NIKRWAASPK SFTLDFGDYQ DGYYSVQTTE GEQIAQLIAG YIDIILKKKK 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 L HA 0.000 4.364 4.340 0.041 0.000 0.249 1 L C 0.000 176.904 176.870 0.056 0.000 1.165 1 L CA 0.000 54.869 54.840 0.049 0.000 0.813 1 L CB 0.000 42.068 42.059 0.014 0.000 0.961 2 K N -2.300 118.130 120.400 0.051 0.000 3.013 2 K HA -0.301 4.046 4.320 0.045 0.000 0.275 2 K C -1.061 175.574 176.600 0.059 0.000 1.086 2 K CA 1.447 57.761 56.287 0.045 0.000 0.814 2 K CB -1.319 31.195 32.500 0.023 0.000 1.212 2 K HN 0.465 8.741 8.250 0.043 0.000 0.468 3 T N -4.230 110.379 114.554 0.091 0.000 4.481 3 T HA 0.054 4.457 4.350 0.088 0.000 0.211 3 T C -1.864 172.924 174.700 0.147 0.000 0.923 3 T CA -0.068 62.078 62.100 0.076 0.000 1.441 3 T CB 0.134 68.988 68.868 -0.024 0.000 0.771 3 T HN -0.654 7.568 8.240 0.121 0.090 0.586 4 Y N 2.371 122.709 120.300 0.064 0.000 2.441 4 Y HA 0.044 4.651 4.550 0.095 0.000 0.334 4 Y C -0.852 175.100 175.900 0.087 0.000 1.061 4 Y CA 0.515 58.660 58.100 0.075 0.000 1.032 4 Y CB 1.755 40.239 38.460 0.040 0.000 1.266 4 Y HN -0.329 8.088 8.280 0.230 0.000 0.441 5 G N 4.277 113.099 108.800 0.036 0.000 2.212 5 G HA2 -0.307 3.680 3.960 0.046 0.000 0.266 5 G HA3 -0.307 3.796 3.960 0.239 0.000 0.266 5 G C -1.222 173.738 174.900 0.101 0.000 0.978 5 G CA 0.160 45.335 45.100 0.125 0.000 0.632 5 G HN 0.086 8.153 8.290 -0.372 0.000 0.537 6 V N 0.412 120.404 119.914 0.130 0.000 2.539 6 V HA -0.076 4.100 4.120 0.093 0.000 0.292 6 V C -0.690 175.477 176.094 0.120 0.000 1.045 6 V CA -1.118 61.263 62.300 0.134 0.000 0.945 6 V CB 1.211 33.132 31.823 0.164 0.000 0.993 6 V HN -0.545 7.621 8.190 0.155 0.117 0.464 7 S N 7.680 123.409 115.700 0.049 0.000 2.411 7 S HA 0.134 4.286 4.470 -0.529 0.000 0.304 7 S C -0.829 173.726 174.600 -0.074 0.000 1.098 7 S CA -0.234 57.862 58.200 -0.174 0.000 1.068 7 S CB 0.005 63.224 63.200 0.033 0.000 1.032 7 S HN 0.299 8.666 8.310 0.096 0.000 0.511 8 F N 3.814 123.761 119.950 -0.006 0.000 2.424 8 F HA 0.217 4.906 4.527 0.143 -0.076 0.356 8 F C -0.949 174.824 175.800 -0.045 0.000 1.110 8 F CA -2.553 55.473 58.000 0.043 0.000 1.161 8 F CB -0.040 38.959 39.000 -0.002 0.000 1.115 8 F HN -0.195 7.136 8.300 -1.614 0.000 0.507 9 F N 3.841 123.822 119.950 0.053 0.000 2.415 9 F HA 0.155 4.652 4.527 -0.050 0.000 0.348 9 F C -0.720 175.122 175.800 0.070 0.000 1.119 9 F CA -1.225 56.773 58.000 -0.002 0.000 1.069 9 F CB 2.433 41.395 39.000 -0.064 0.000 1.124 9 F HN 0.462 8.972 8.300 0.490 0.084 0.472 10 L N 7.620 128.945 121.223 0.169 0.000 2.433 10 L HA 0.250 4.859 4.340 0.160 -0.173 0.284 10 L C -1.135 175.820 176.870 0.142 0.000 1.120 10 L CA 0.040 54.968 54.840 0.146 0.000 0.879 10 L CB 0.078 42.194 42.059 0.095 0.000 1.232 10 L HN 0.540 8.811 8.230 0.069 0.000 0.454 11 V N 3.590 123.592 119.914 0.148 0.000 2.769 11 V HA 0.734 5.029 4.120 0.109 -0.109 0.312 11 V C -2.038 174.113 176.094 0.095 0.000 1.058 11 V CA -3.176 59.198 62.300 0.123 0.000 0.952 11 V CB 3.502 35.411 31.823 0.144 0.000 1.019 11 V HN 0.840 9.028 8.190 0.161 0.098 0.445 12 K N 2.373 122.814 120.400 0.069 0.000 2.182 12 K HA 0.403 4.907 4.320 0.056 -0.150 0.262 12 K C -0.827 175.791 176.600 0.030 0.000 0.957 12 K CA -1.222 55.095 56.287 0.049 0.000 0.842 12 K CB 2.625 35.147 32.500 0.037 0.000 1.099 12 K HN 0.150 8.438 8.250 0.064 0.000 0.438 13 E N 4.127 124.344 120.200 0.029 0.000 2.232 13 E HA 0.227 4.557 4.350 -0.033 0.000 0.265 13 E C -1.786 174.814 176.600 0.000 0.000 1.001 13 E CA -1.277 55.125 56.400 0.003 0.000 0.870 13 E CB 3.536 33.254 29.700 0.031 0.000 1.175 13 E HN 1.052 9.285 8.360 0.041 0.152 0.407 14 K N 1.413 121.804 120.400 -0.016 0.000 2.389 14 K HA 0.309 4.781 4.320 0.000 -0.152 0.261 14 K C -1.026 175.574 176.600 -0.000 0.000 1.014 14 K CA -1.616 54.666 56.287 -0.008 0.000 0.920 14 K CB -0.044 32.446 32.500 -0.017 0.000 1.149 14 K HN 0.302 8.530 8.250 -0.036 0.000 0.444 15 M N 5.271 124.876 119.600 0.009 0.000 2.240 15 M HA -0.028 4.462 4.480 0.018 0.000 0.333 15 M C 0.283 176.589 176.300 0.010 0.000 1.110 15 M CA -0.050 55.258 55.300 0.014 0.000 1.173 15 M CB 0.302 32.912 32.600 0.018 0.000 1.458 15 M HN 0.182 8.479 8.290 0.011 0.000 0.458 16 K N 0.659 121.066 120.400 0.012 0.000 1.987 16 K HA -0.233 4.091 4.320 0.007 0.000 0.222 16 K C 1.731 178.337 176.600 0.009 0.000 1.029 16 K CA 2.008 58.301 56.287 0.010 0.000 1.011 16 K CB -0.523 31.984 32.500 0.012 0.000 0.769 16 K HN -0.018 8.242 8.250 0.016 0.000 0.444 17 G N -0.372 108.434 108.800 0.010 0.000 2.545 17 G HA2 -0.288 3.677 3.960 0.008 0.000 0.222 17 G HA3 -0.288 3.678 3.960 0.010 0.000 0.222 17 G C -0.320 174.585 174.900 0.008 0.000 1.126 17 G CA 1.013 46.118 45.100 0.009 0.000 0.754 17 G HN 0.173 8.470 8.290 0.012 0.000 0.583 18 K N 0.047 120.453 120.400 0.009 0.000 2.234 18 K HA 0.048 4.373 4.320 0.008 0.000 0.277 18 K C -0.983 175.622 176.600 0.007 0.000 1.038 18 K CA -1.615 54.677 56.287 0.009 0.000 0.888 18 K CB -0.180 32.326 32.500 0.010 0.000 1.091 18 K HN -0.531 7.700 8.250 0.011 0.025 0.467 19 N N 1.881 120.585 118.700 0.006 0.000 2.571 19 N HA -0.183 4.559 4.740 0.003 0.000 0.189 19 N C 0.220 175.732 175.510 0.005 0.000 1.154 19 N CA 0.646 53.699 53.050 0.004 0.000 0.907 19 N CB 0.402 38.891 38.487 0.004 0.000 0.977 19 N HN 0.307 8.691 8.380 0.006 0.000 0.449 20 K N -0.935 119.469 120.400 0.007 0.000 2.284 20 K HA -0.017 4.307 4.320 0.008 0.000 0.243 20 K C -1.160 175.446 176.600 0.009 0.000 1.075 20 K CA 0.480 56.772 56.287 0.008 0.000 0.868 20 K CB 0.754 33.260 32.500 0.010 0.000 1.157 20 K HN -0.432 7.696 8.250 0.007 0.126 0.512 21 L N -1.735 119.495 121.223 0.012 0.000 2.323 21 L HA 0.754 5.248 4.340 0.011 -0.147 0.265 21 L C -0.489 176.394 176.870 0.020 0.000 1.012 21 L CA -1.705 53.143 54.840 0.014 0.000 0.820 21 L CB 2.889 44.957 42.059 0.015 0.000 1.334 21 L HN -0.014 8.223 8.230 0.013 0.000 0.427 22 V N 1.586 121.515 119.914 0.026 0.000 2.443 22 V HA 0.477 4.616 4.120 0.031 0.000 0.293 22 V C -2.078 174.043 176.094 0.045 0.000 1.021 22 V CA -3.361 58.959 62.300 0.034 0.000 0.848 22 V CB 3.595 35.441 31.823 0.038 0.000 0.998 22 V HN 1.133 9.274 8.190 0.023 0.063 0.424 23 P HA 0.104 4.662 4.420 0.059 -0.103 0.267 23 P C -1.399 175.944 177.300 0.071 0.000 1.200 23 P CA 0.073 63.206 63.100 0.055 0.000 0.772 23 P CB 0.355 32.083 31.700 0.046 0.000 0.855 24 R N 0.334 120.889 120.500 0.092 0.000 2.604 24 R HA 0.282 4.756 4.340 0.101 -0.074 0.270 24 R C -1.979 174.404 176.300 0.138 0.000 1.052 24 R CA -0.788 55.382 56.100 0.116 0.000 0.902 24 R CB 3.854 34.240 30.300 0.144 0.000 1.233 24 R HN 0.606 8.933 8.270 0.094 0.000 0.455 25 L N 3.457 124.763 121.223 0.140 0.000 2.325 25 L HA 0.450 5.075 4.340 0.206 -0.161 0.279 25 L C -1.877 175.119 176.870 0.210 0.000 1.054 25 L CA -0.803 54.146 54.840 0.182 0.000 0.804 25 L CB 2.350 44.493 42.059 0.141 0.000 1.200 25 L HN 0.842 9.058 8.230 0.119 0.086 0.436 26 L N 3.047 124.427 121.223 0.262 0.000 2.377 26 L HA 0.651 5.261 4.340 0.204 -0.147 0.270 26 L C -0.577 176.455 176.870 0.270 0.000 0.991 26 L CA -1.312 53.669 54.840 0.236 0.000 0.851 26 L CB 3.400 45.581 42.059 0.202 0.000 1.218 26 L HN 0.080 8.472 8.230 0.305 0.021 0.420 27 G N 7.249 116.187 108.800 0.229 0.000 2.349 27 G HA2 0.306 4.529 3.960 0.271 0.000 0.281 27 G HA3 0.306 4.381 3.960 0.193 0.000 0.281 27 G C -1.631 173.353 174.900 0.139 0.000 1.182 27 G CA -0.529 44.700 45.100 0.216 0.000 0.899 27 G HN 0.913 9.237 8.290 0.200 0.086 0.455 28 I N 7.005 127.653 120.570 0.130 0.000 2.307 28 I HA 0.207 4.371 4.170 -0.010 0.000 0.289 28 I C -0.766 175.277 176.117 -0.124 0.000 1.021 28 I CA -2.331 58.981 61.300 0.020 0.000 1.224 28 I CB -1.567 36.468 38.000 0.059 0.000 1.376 28 I HN 0.063 8.391 8.210 0.197 0.000 0.470 29 T N 7.030 121.437 114.554 -0.245 0.000 2.950 29 T HA 0.390 4.492 4.350 -0.413 0.000 0.288 29 T C -0.295 173.934 174.700 -0.785 0.000 1.035 29 T CA -2.029 59.826 62.100 -0.409 0.000 1.028 29 T CB 2.036 70.806 68.868 -0.162 0.000 1.109 29 T HN 0.255 8.404 8.240 -0.150 0.000 0.514 30 K N -0.090 119.826 120.400 -0.807 0.000 2.288 30 K HA -0.214 3.541 4.320 -0.942 0.000 0.201 30 K C 0.064 176.550 176.600 -0.189 0.000 1.048 30 K CA 2.150 58.081 56.287 -0.593 0.000 0.956 30 K CB -0.288 32.135 32.500 -0.127 0.000 0.746 30 K HN 0.325 8.249 8.250 -0.544 0.000 0.461 31 E N -3.467 116.648 120.200 -0.141 0.000 2.415 31 E HA 0.056 4.401 4.350 -0.009 0.000 0.197 31 E C -1.003 175.588 176.600 -0.016 0.000 1.007 31 E CA 0.673 57.048 56.400 -0.041 0.000 0.890 31 E CB 0.963 30.648 29.700 -0.024 0.000 0.891 31 E HN 0.127 8.349 8.360 -0.178 0.032 0.496 32 C N -6.441 112.835 119.300 -0.040 0.000 3.231 32 C HA 0.470 5.130 4.460 0.089 -0.146 0.343 32 C C -2.201 172.815 174.990 0.042 0.000 1.349 32 C CA -1.609 57.433 59.018 0.040 0.000 1.209 32 C CB 2.661 30.429 27.740 0.047 0.000 1.475 32 C HN -0.576 7.482 8.230 -0.112 0.105 0.460 33 V N 0.627 120.630 119.914 0.147 0.000 2.439 33 V HA 0.378 4.657 4.120 0.066 -0.120 0.282 33 V C -0.523 175.694 176.094 0.206 0.000 1.039 33 V CA -0.457 61.930 62.300 0.145 0.000 0.913 33 V CB 1.309 33.229 31.823 0.162 0.000 0.983 33 V HN 0.465 8.695 8.190 0.239 0.104 0.460 34 M N 6.753 126.446 119.600 0.154 0.000 2.300 34 M HA 0.434 5.120 4.480 0.161 -0.110 0.348 34 M C -0.795 175.613 176.300 0.179 0.000 1.151 34 M CA -0.662 54.732 55.300 0.157 0.000 1.046 34 M CB 1.763 34.431 32.600 0.114 0.000 1.647 34 M HN 1.379 9.596 8.290 0.122 0.146 0.451 35 R N 2.980 123.593 120.500 0.189 0.000 2.202 35 R HA 0.255 4.702 4.340 0.177 0.000 0.334 35 R C -1.669 174.711 176.300 0.134 0.000 1.036 35 R CA -0.349 55.858 56.100 0.178 0.000 0.878 35 R CB 0.824 31.249 30.300 0.209 0.000 1.067 35 R HN 1.401 9.647 8.270 0.178 0.131 0.457 36 V N 6.015 126.010 119.914 0.134 0.000 2.531 36 V HA 0.624 4.992 4.120 0.077 -0.202 0.301 36 V C -1.689 174.460 176.094 0.092 0.000 1.034 36 V CA -1.786 60.572 62.300 0.097 0.000 0.865 36 V CB 3.500 35.378 31.823 0.091 0.000 0.995 36 V HN 0.825 9.109 8.190 0.156 0.000 0.424 37 D N 6.286 126.727 120.400 0.068 0.000 2.372 37 D HA -0.096 4.594 4.640 0.083 0.000 0.243 37 D C -0.654 175.672 176.300 0.043 0.000 1.121 37 D CA 0.589 54.627 54.000 0.063 0.000 0.898 37 D CB 2.250 43.079 40.800 0.049 0.000 1.202 37 D HN -0.050 8.354 8.370 0.057 0.000 0.428 38 E N 5.042 125.270 120.200 0.047 0.000 2.318 38 E HA -0.093 4.265 4.350 0.015 0.000 0.193 38 E C 1.161 177.770 176.600 0.014 0.000 0.998 38 E CA 1.088 57.506 56.400 0.029 0.000 0.859 38 E CB 0.560 30.287 29.700 0.045 0.000 0.812 38 E HN 0.174 8.569 8.360 0.059 0.000 0.492 39 K N -0.742 119.671 120.400 0.021 0.000 2.044 39 K HA -0.154 4.172 4.320 0.010 0.000 0.204 39 K C 0.394 176.997 176.600 0.005 0.000 1.049 39 K CA 2.647 58.942 56.287 0.014 0.000 0.945 39 K CB 0.182 32.695 32.500 0.021 0.000 0.724 39 K HN 0.321 9.062 8.250 0.032 -0.472 0.440 40 T N -2.592 111.967 114.554 0.008 0.000 3.060 40 T HA 0.068 4.417 4.350 -0.002 0.000 0.249 40 T C -0.442 174.252 174.700 -0.010 0.000 1.079 40 T CA 0.124 62.224 62.100 0.001 0.000 1.013 40 T CB -0.232 68.641 68.868 0.009 0.000 0.975 40 T HN -0.245 8.171 8.240 0.017 -0.166 0.518 41 K N -2.402 117.988 120.400 -0.016 0.000 2.971 41 K HA -0.391 4.015 4.320 -0.052 -0.118 0.265 41 K C -1.073 175.507 176.600 -0.033 0.000 1.052 41 K CA 1.140 57.401 56.287 -0.044 0.000 0.780 41 K CB -1.285 31.172 32.500 -0.071 0.000 1.214 41 K HN -0.623 7.496 8.250 -0.005 0.128 0.478 42 E N -2.461 117.735 120.200 -0.008 0.000 2.232 42 E HA 0.053 4.399 4.350 -0.007 0.000 0.264 42 E C -1.789 174.821 176.600 0.017 0.000 0.973 42 E CA -1.842 54.558 56.400 0.001 0.000 0.849 42 E CB 2.617 32.319 29.700 0.003 0.000 1.198 42 E HN -0.662 7.647 8.360 0.002 0.051 0.407 43 V N 3.469 123.395 119.914 0.019 0.000 2.470 43 V HA -0.068 4.219 4.120 0.049 -0.137 0.276 43 V C 0.155 176.266 176.094 0.028 0.000 1.040 43 V CA 1.605 63.924 62.300 0.032 0.000 1.008 43 V CB -0.053 31.785 31.823 0.026 0.000 0.990 43 V HN 0.451 8.648 8.190 0.012 0.000 0.477 44 I N 9.110 129.707 120.570 0.046 0.000 3.081 44 I HA 0.113 4.298 4.170 0.025 0.000 0.274 44 I C -0.378 175.751 176.117 0.020 0.000 1.178 44 I CA 0.650 61.974 61.300 0.040 0.000 1.460 44 I CB 0.603 38.645 38.000 0.071 0.000 1.137 44 I HN 1.171 9.289 8.210 0.067 0.133 0.443 45 Q N -2.127 117.692 119.800 0.032 0.000 2.829 45 Q HA 0.151 4.426 4.340 -0.109 0.000 0.296 45 Q C -2.527 173.459 176.000 -0.023 0.000 0.893 45 Q CA -0.300 55.474 55.803 -0.049 0.000 0.772 45 Q CB 3.574 32.275 28.738 -0.061 0.000 1.489 45 Q HN -0.628 7.682 8.270 0.068 0.000 0.420 46 E N -0.166 119.909 120.200 -0.208 0.000 2.392 46 E HA 0.997 5.625 4.350 0.143 -0.192 0.269 46 E C -1.203 175.159 176.600 -0.396 0.000 0.924 46 E CA -1.233 55.111 56.400 -0.093 0.000 0.784 46 E CB 3.824 33.479 29.700 -0.074 0.000 1.292 46 E HN 0.102 8.240 8.360 -0.371 0.000 0.447 47 W N -0.776 120.484 121.300 -0.067 0.000 3.022 47 W HA 0.202 4.750 4.660 -0.186 0.000 0.335 47 W C -0.926 175.592 176.519 -0.003 0.000 1.133 47 W CA -0.900 56.390 57.345 -0.092 0.000 1.219 47 W CB 2.891 32.327 29.460 -0.040 0.000 1.409 47 W HN 0.683 9.032 8.180 0.281 0.000 0.507 48 S N 2.335 118.150 115.700 0.192 0.000 2.528 48 S HA 0.141 4.817 4.470 0.108 -0.141 0.277 48 S C 1.390 176.133 174.600 0.238 0.000 1.297 48 S CA 0.088 58.381 58.200 0.156 0.000 1.052 48 S CB 0.511 63.769 63.200 0.098 0.000 0.917 48 S HN 0.426 8.808 8.310 0.120 0.000 0.492 49 L N 5.260 126.589 121.223 0.176 0.000 2.131 49 L HA -0.240 4.231 4.340 0.218 0.000 0.210 49 L C 1.271 178.262 176.870 0.202 0.000 1.092 49 L CA 3.289 58.239 54.840 0.183 0.000 0.759 49 L CB 0.070 42.198 42.059 0.115 0.000 0.903 49 L HN -0.096 8.207 8.230 0.122 0.000 0.435 50 T N -7.449 107.206 114.554 0.169 0.000 3.155 50 T HA -0.307 4.137 4.350 0.157 0.000 0.264 50 T C 0.356 175.173 174.700 0.196 0.000 1.160 50 T CA 1.636 63.831 62.100 0.159 0.000 1.075 50 T CB -0.421 68.516 68.868 0.116 0.000 0.921 50 T HN 0.122 8.433 8.240 0.142 0.015 0.533 51 N N 0.519 119.379 118.700 0.267 0.000 2.368 51 N HA -0.024 4.881 4.740 0.275 0.000 0.176 51 N C 0.044 175.813 175.510 0.432 0.000 1.021 51 N CA 0.373 53.640 53.050 0.362 0.000 0.888 51 N CB 1.356 40.111 38.487 0.447 0.000 0.995 51 N HN -0.294 8.020 8.380 0.277 0.232 0.437 52 I N 2.170 122.970 120.570 0.382 0.000 2.752 52 I HA -0.374 3.943 4.170 -0.023 -0.161 0.286 52 I C -0.248 175.975 176.117 0.176 0.000 1.180 52 I CA 1.826 63.238 61.300 0.186 0.000 1.404 52 I CB -0.892 37.228 38.000 0.200 0.000 1.389 52 I HN -0.677 7.764 8.210 0.384 0.000 0.549 53 K N 8.939 129.399 120.400 0.100 0.000 2.044 53 K HA -0.116 4.253 4.320 0.082 0.000 0.204 53 K C 0.174 176.754 176.600 -0.033 0.000 1.045 53 K CA 1.308 57.632 56.287 0.063 0.000 0.951 53 K CB 1.395 33.936 32.500 0.068 0.000 0.738 53 K HN 0.966 9.106 8.250 0.045 0.137 0.443 54 R N -5.390 115.064 120.500 -0.076 0.000 2.781 54 R HA 0.245 4.253 4.340 -0.553 0.000 0.268 54 R C -2.820 173.389 176.300 -0.152 0.000 1.047 54 R CA -0.971 54.948 56.100 -0.302 0.000 0.925 54 R CB 2.432 32.538 30.300 -0.324 0.000 1.246 54 R HN -0.638 7.608 8.270 -0.040 0.000 0.456 55 W N -4.236 116.945 121.300 -0.198 0.000 2.959 55 W HA 0.706 5.333 4.660 -0.445 -0.235 0.358 55 W C -2.072 174.257 176.519 -0.317 0.000 1.228 55 W CA -0.878 56.258 57.345 -0.349 0.000 1.183 55 W CB 2.462 31.721 29.460 -0.335 0.000 1.467 55 W HN -0.104 7.529 8.180 -0.911 0.000 0.578 56 A N 0.121 122.872 122.820 -0.114 0.000 2.476 56 A HA 0.331 4.666 4.320 0.026 0.000 0.280 56 A C -2.279 175.288 177.584 -0.027 0.000 1.081 56 A CA 0.151 52.149 52.037 -0.065 0.000 0.753 56 A CB 2.424 21.322 19.000 -0.170 0.000 1.248 56 A HN 0.767 8.585 8.150 -0.381 0.103 0.424 57 A N 4.347 127.279 122.820 0.187 0.000 2.252 57 A HA 0.328 4.961 4.320 0.342 -0.108 0.309 57 A C -0.533 177.130 177.584 0.132 0.000 1.285 57 A CA -1.070 51.127 52.037 0.268 0.000 0.900 57 A CB 0.536 19.750 19.000 0.356 0.000 1.157 57 A HN 0.313 8.615 8.150 0.253 0.000 0.536 58 S N 3.459 119.216 115.700 0.096 0.000 2.651 58 S HA 0.412 4.906 4.470 0.040 0.000 0.291 58 S C -1.060 173.573 174.600 0.055 0.000 1.141 58 S CA -2.380 55.850 58.200 0.050 0.000 1.027 58 S CB 1.110 64.322 63.200 0.019 0.000 1.043 58 S HN 0.441 8.718 8.310 0.115 0.102 0.530 59 P HA -0.102 4.338 4.420 0.034 0.000 0.240 59 P C -0.758 176.561 177.300 0.031 0.000 1.186 59 P CA 0.928 64.047 63.100 0.031 0.000 0.755 59 P CB -0.048 31.664 31.700 0.020 0.000 0.870 60 K N -7.631 112.791 120.400 0.036 0.000 2.705 60 K HA 0.043 4.382 4.320 0.032 0.000 0.197 60 K C -1.642 174.985 176.600 0.045 0.000 1.624 60 K CA 0.278 56.585 56.287 0.033 0.000 1.197 60 K CB 0.900 33.412 32.500 0.020 0.000 1.603 60 K HN -0.038 8.085 8.250 0.041 0.151 0.597 61 S N -1.145 114.587 115.700 0.053 0.000 2.667 61 S HA 0.540 5.245 4.470 0.078 -0.188 0.292 61 S C -2.310 172.374 174.600 0.140 0.000 1.126 61 S CA -1.505 56.737 58.200 0.069 0.000 0.881 61 S CB 3.411 66.621 63.200 0.017 0.000 1.132 61 S HN -0.682 7.656 8.310 0.046 0.000 0.492 62 F N 0.278 120.203 119.950 -0.042 0.000 2.551 62 F HA 0.584 5.213 4.527 -0.031 -0.121 0.316 62 F C -1.954 173.817 175.800 -0.047 0.000 1.089 62 F CA -1.594 56.379 58.000 -0.045 0.000 0.915 62 F CB 4.387 43.345 39.000 -0.070 0.000 1.186 62 F HN 0.555 8.953 8.300 0.163 0.000 0.456 63 T N 7.387 121.403 114.554 -0.896 0.000 2.881 63 T HA 0.443 4.700 4.350 -0.394 -0.143 0.290 63 T C -1.726 172.518 174.700 -0.760 0.000 1.000 63 T CA -0.288 61.449 62.100 -0.605 0.000 0.978 63 T CB 2.428 71.070 68.868 -0.376 0.000 0.997 63 T HN 0.015 7.526 8.240 -1.214 0.000 0.443 64 L N 1.818 122.765 121.223 -0.460 0.000 2.323 64 L HA 0.825 5.136 4.340 -0.268 -0.132 0.265 64 L C -2.101 174.568 176.870 -0.335 0.000 1.012 64 L CA -1.986 52.633 54.840 -0.368 0.000 0.820 64 L CB 2.708 44.559 42.059 -0.346 0.000 1.334 64 L HN 0.375 8.429 8.230 -0.293 0.000 0.427 65 D N -1.267 118.943 120.400 -0.316 0.000 2.787 65 D HA 0.464 5.120 4.640 0.027 0.000 0.246 65 D C -0.837 175.300 176.300 -0.272 0.000 1.150 65 D CA -0.667 53.259 54.000 -0.123 0.000 0.864 65 D CB 3.440 44.308 40.800 0.114 0.000 1.481 65 D HN 0.255 8.477 8.370 -0.246 0.000 0.509 66 F N 1.920 121.954 119.950 0.140 0.000 2.727 66 F HA 0.187 5.028 4.527 0.153 -0.222 0.302 66 F C 1.316 177.196 175.800 0.134 0.000 1.097 66 F CA -0.205 57.882 58.000 0.145 0.000 1.330 66 F CB 0.809 39.921 39.000 0.188 0.000 1.084 66 F HN 0.515 8.850 8.300 0.058 0.000 0.578 67 G N -2.258 106.690 108.800 0.247 0.000 2.205 67 G HA2 -0.298 3.767 3.960 0.175 0.000 0.261 67 G HA3 -0.298 3.767 3.960 0.175 0.000 0.261 67 G C -0.804 174.200 174.900 0.173 0.000 0.980 67 G CA 0.436 45.650 45.100 0.188 0.000 0.632 67 G HN -0.162 8.194 8.290 0.216 0.064 0.533 68 D N 1.521 122.041 120.400 0.201 0.000 2.483 68 D HA 0.103 4.830 4.640 0.145 0.000 0.220 68 D C -0.030 176.316 176.300 0.077 0.000 1.173 68 D CA -1.581 52.510 54.000 0.153 0.000 0.964 68 D CB -1.586 39.317 40.800 0.172 0.000 1.046 68 D HN -0.432 8.009 8.370 0.287 0.101 0.517 69 Y N 5.755 126.034 120.300 -0.035 0.000 2.139 69 Y HA -0.647 3.769 4.550 -0.222 0.000 0.282 69 Y C 0.330 176.185 175.900 -0.076 0.000 1.179 69 Y CA 4.204 62.240 58.100 -0.106 0.000 1.161 69 Y CB 0.235 38.660 38.460 -0.058 0.000 0.970 69 Y HN -0.467 7.946 8.280 0.221 0.000 0.511 70 Q N -1.730 118.060 119.800 -0.018 0.000 2.014 70 Q HA -0.399 3.860 4.340 -0.135 0.000 0.207 70 Q C 1.537 177.453 176.000 -0.140 0.000 0.993 70 Q CA 2.362 58.115 55.803 -0.083 0.000 0.850 70 Q CB -1.444 27.317 28.738 0.037 0.000 0.916 70 Q HN -0.009 8.350 8.270 0.158 0.006 0.417 71 D N -0.153 120.222 120.400 -0.041 0.000 2.144 71 D HA -0.184 4.476 4.640 0.033 0.000 0.199 71 D C 0.938 177.208 176.300 -0.049 0.000 0.984 71 D CA 1.066 55.081 54.000 0.025 0.000 0.834 71 D CB 0.491 41.388 40.800 0.160 0.000 0.955 71 D HN -0.528 7.848 8.370 0.011 0.000 0.465 72 G N -0.683 107.999 108.800 -0.197 0.000 2.757 72 G HA2 -0.316 3.287 3.960 -0.675 0.000 0.638 72 G HA3 -0.316 3.466 3.960 -0.295 0.000 0.638 72 G C -1.417 173.333 174.900 -0.250 0.000 1.344 72 G CA -0.638 44.232 45.100 -0.383 0.000 0.855 72 G HN -0.105 7.980 8.290 -0.194 0.089 0.537 73 Y N -1.421 118.884 120.300 0.008 0.000 2.281 73 Y HA 0.090 4.628 4.550 -0.020 0.000 0.337 73 Y C 0.012 175.938 175.900 0.045 0.000 1.304 73 Y CA -0.018 58.076 58.100 -0.009 0.000 1.465 73 Y CB 0.582 39.001 38.460 -0.067 0.000 1.350 73 Y HN -0.087 7.883 8.280 -0.517 0.000 0.575 74 Y N 1.652 121.967 120.300 0.026 0.000 2.349 74 Y HA 0.219 4.775 4.550 0.010 0.000 0.324 74 Y C -2.314 173.540 175.900 -0.077 0.000 1.005 74 Y CA -0.428 57.651 58.100 -0.035 0.000 1.240 74 Y CB 2.186 40.588 38.460 -0.096 0.000 1.117 74 Y HN 0.098 8.472 8.280 0.157 0.000 0.463 75 S N 6.583 122.038 115.700 -0.408 0.000 2.568 75 S HA 0.980 5.479 4.470 -0.208 -0.153 0.293 75 S C -1.609 172.784 174.600 -0.345 0.000 1.089 75 S CA -2.355 55.670 58.200 -0.292 0.000 0.945 75 S CB 2.021 65.109 63.200 -0.187 0.000 1.077 75 S HN 0.227 8.277 8.310 -0.433 0.000 0.485 76 V N -2.915 116.906 119.914 -0.155 0.000 3.226 76 V HA 0.388 4.430 4.120 -0.131 0.000 0.304 76 V C -2.334 173.761 176.094 0.002 0.000 1.336 76 V CA -2.153 60.090 62.300 -0.094 0.000 1.066 76 V CB 2.565 34.356 31.823 -0.053 0.000 1.087 76 V HN 0.551 8.704 8.190 -0.061 0.000 0.451 77 Q N 0.526 120.334 119.800 0.014 0.000 2.304 77 Q HA 0.069 4.502 4.340 0.031 -0.074 0.260 77 Q C -0.550 175.488 176.000 0.064 0.000 0.965 77 Q CA 0.228 56.052 55.803 0.034 0.000 0.898 77 Q CB 1.150 29.903 28.738 0.025 0.000 1.196 77 Q HN 0.291 8.563 8.270 0.003 0.000 0.402 78 T N 1.102 115.699 114.554 0.071 0.000 3.237 78 T HA 0.487 4.884 4.350 0.078 0.000 0.319 78 T C 0.378 175.114 174.700 0.059 0.000 1.037 78 T CA -1.311 60.834 62.100 0.075 0.000 1.048 78 T CB 2.087 71.001 68.868 0.078 0.000 1.081 78 T HN 0.999 9.145 8.240 0.065 0.133 0.455 79 T N 5.325 119.911 114.554 0.054 0.000 2.995 79 T HA -0.102 4.270 4.350 0.037 0.000 0.269 79 T C 0.655 175.378 174.700 0.038 0.000 1.091 79 T CA 2.787 64.912 62.100 0.041 0.000 1.128 79 T CB 0.160 69.049 68.868 0.035 0.000 0.891 79 T HN 0.383 8.660 8.240 0.061 0.000 0.492 80 E N 0.007 120.233 120.200 0.044 0.000 2.585 80 E HA 0.242 4.604 4.350 0.019 0.000 0.206 80 E C 0.605 177.172 176.600 -0.055 0.000 1.007 80 E CA -0.996 55.418 56.400 0.025 0.000 1.028 80 E CB -0.619 29.138 29.700 0.095 0.000 1.087 80 E HN -0.152 8.203 8.360 0.059 0.041 0.455 81 G N 0.164 108.950 108.800 -0.023 0.000 2.549 81 G HA2 -0.385 3.449 3.960 -0.211 0.000 0.222 81 G HA3 -0.385 3.670 3.960 0.157 0.000 0.222 81 G C 0.010 174.872 174.900 -0.063 0.000 1.100 81 G CA 2.300 47.386 45.100 -0.023 0.000 0.739 81 G HN -0.434 7.711 8.290 0.026 0.161 0.577 82 E N -0.150 120.025 120.200 -0.042 0.000 2.021 82 E HA -0.294 4.072 4.350 0.026 0.000 0.189 82 E C 1.710 178.229 176.600 -0.136 0.000 0.980 82 E CA 2.668 59.048 56.400 -0.033 0.000 0.803 82 E CB -0.567 29.134 29.700 0.002 0.000 0.766 82 E HN 0.004 8.274 8.360 -0.021 0.077 0.449 83 Q N -0.422 119.301 119.800 -0.129 0.000 2.077 83 Q HA -0.342 3.930 4.340 -0.113 0.000 0.206 83 Q C 2.795 178.582 176.000 -0.355 0.000 0.989 83 Q CA 2.940 58.655 55.803 -0.147 0.000 0.853 83 Q CB -0.273 28.458 28.738 -0.012 0.000 0.907 83 Q HN -0.633 7.590 8.270 -0.078 0.000 0.418 84 I N -1.869 118.342 120.570 -0.598 0.000 2.399 84 I HA -0.459 3.002 4.170 -1.182 0.000 0.254 84 I C 1.743 177.319 176.117 -0.902 0.000 1.146 84 I CA 3.165 63.842 61.300 -1.039 0.000 1.412 84 I CB -0.668 36.506 38.000 -1.376 0.000 1.076 84 I HN 0.096 8.021 8.210 -0.478 -0.002 0.432 85 A N -1.247 121.178 122.820 -0.657 0.000 1.975 85 A HA -0.148 3.706 4.320 -0.777 0.000 0.215 85 A C 1.938 179.301 177.584 -0.368 0.000 1.170 85 A CA 2.626 54.354 52.037 -0.515 0.000 0.656 85 A CB -0.595 18.333 19.000 -0.119 0.000 0.821 85 A HN 0.156 7.816 8.150 -0.511 0.184 0.449 86 Q N 0.051 119.698 119.800 -0.254 0.000 2.137 86 Q HA -0.169 4.104 4.340 -0.113 0.000 0.198 86 Q C 2.426 178.296 176.000 -0.217 0.000 0.960 86 Q CA 2.775 58.477 55.803 -0.167 0.000 0.847 86 Q CB 0.502 29.174 28.738 -0.110 0.000 0.915 86 Q HN -0.074 7.822 8.270 -0.261 0.218 0.448 87 L N 0.237 121.301 121.223 -0.265 0.000 2.072 87 L HA -0.221 3.947 4.340 -0.287 0.000 0.205 87 L C 1.711 178.443 176.870 -0.231 0.000 1.079 87 L CA 2.935 57.619 54.840 -0.260 0.000 0.752 87 L CB -0.138 41.803 42.059 -0.196 0.000 0.906 87 L HN 0.637 8.564 8.230 -0.302 0.121 0.436 88 I N -1.443 118.957 120.570 -0.285 0.000 2.163 88 I HA -0.524 3.654 4.170 0.013 0.000 0.240 88 I C 1.702 177.677 176.117 -0.236 0.000 1.081 88 I CA 3.187 64.345 61.300 -0.237 0.000 1.353 88 I CB -0.968 36.730 38.000 -0.504 0.000 1.054 88 I HN -0.467 7.390 8.210 -0.412 0.105 0.407 89 A N -2.187 120.424 122.820 -0.348 0.000 2.131 89 A HA -0.260 4.047 4.320 -0.022 0.000 0.220 89 A C 1.840 179.398 177.584 -0.043 0.000 1.158 89 A CA 2.296 54.265 52.037 -0.113 0.000 0.665 89 A CB -0.769 18.243 19.000 0.019 0.000 0.795 89 A HN 0.367 8.116 8.150 -0.454 0.129 0.460 90 G N -3.442 105.276 108.800 -0.136 0.000 2.539 90 G HA2 -0.040 3.858 3.960 -0.104 0.000 0.215 90 G HA3 -0.040 3.799 3.960 -0.275 -0.044 0.215 90 G C 0.856 175.648 174.900 -0.181 0.000 1.141 90 G CA 1.042 46.034 45.100 -0.180 0.000 0.806 90 G HN -0.348 7.716 8.290 -0.195 0.109 0.533 91 Y N 1.297 121.575 120.300 -0.038 0.000 2.420 91 Y HA -0.092 4.457 4.550 -0.001 0.000 0.292 91 Y C 1.554 177.465 175.900 0.018 0.000 1.119 91 Y CA 1.841 59.935 58.100 -0.010 0.000 1.229 91 Y CB 0.280 38.728 38.460 -0.021 0.000 1.026 91 Y HN -0.559 7.577 8.280 -0.036 0.123 0.554 92 I N -1.728 118.945 120.570 0.173 0.000 2.546 92 I HA -0.472 3.795 4.170 0.161 0.000 0.255 92 I C 1.075 177.265 176.117 0.122 0.000 1.163 92 I CA 3.650 65.043 61.300 0.156 0.000 1.457 92 I CB -0.429 37.683 38.000 0.187 0.000 1.092 92 I HN -0.504 7.761 8.210 0.131 0.023 0.434 93 D N -0.634 119.822 120.400 0.093 0.000 2.289 93 D HA -0.049 4.635 4.640 0.074 0.000 0.207 93 D C 1.727 178.063 176.300 0.061 0.000 0.966 93 D CA 2.871 56.912 54.000 0.068 0.000 0.868 93 D CB -0.279 40.548 40.800 0.044 0.000 0.943 93 D HN -0.383 8.006 8.370 0.079 0.029 0.514 94 I N -1.265 119.350 120.570 0.074 0.000 2.852 94 I HA -0.213 3.990 4.170 0.054 0.000 0.264 94 I C 1.422 177.592 176.117 0.088 0.000 1.179 94 I CA 2.772 64.118 61.300 0.076 0.000 1.480 94 I CB 0.315 38.372 38.000 0.095 0.000 1.111 94 I HN -0.879 7.244 8.210 0.089 0.140 0.441 95 I N -2.246 118.385 120.570 0.102 0.000 2.716 95 I HA -0.201 4.017 4.170 0.080 0.000 0.259 95 I C 0.942 177.102 176.117 0.071 0.000 1.172 95 I CA 3.206 64.558 61.300 0.087 0.000 1.478 95 I CB -0.228 37.829 38.000 0.096 0.000 1.104 95 I HN -0.730 7.551 8.210 0.118 0.000 0.439 96 L N -0.496 120.771 121.223 0.072 0.000 2.179 96 L HA -0.294 4.081 4.340 0.058 0.000 0.208 96 L C 1.632 178.531 176.870 0.049 0.000 1.096 96 L CA 2.690 57.567 54.840 0.061 0.000 0.779 96 L CB 0.003 42.101 42.059 0.065 0.000 0.922 96 L HN -0.576 7.702 8.230 0.081 0.000 0.443 97 K N -1.721 118.707 120.400 0.047 0.000 2.025 97 K HA -0.259 4.082 4.320 0.034 0.000 0.207 97 K C 2.474 179.095 176.600 0.035 0.000 1.049 97 K CA 2.774 59.084 56.287 0.038 0.000 0.933 97 K CB -0.696 31.825 32.500 0.034 0.000 0.714 97 K HN -0.712 7.569 8.250 0.053 0.000 0.438 98 K N 0.467 120.890 120.400 0.040 0.000 2.074 98 K HA -0.207 4.132 4.320 0.032 0.000 0.209 98 K C 1.926 178.546 176.600 0.032 0.000 1.048 98 K CA 2.418 58.726 56.287 0.036 0.000 0.926 98 K CB -0.409 32.116 32.500 0.041 0.000 0.713 98 K HN -0.604 7.673 8.250 0.046 0.000 0.444 99 K N -3.794 116.628 120.400 0.035 0.000 2.365 99 K HA -0.115 4.223 4.320 0.029 0.000 0.199 99 K C -0.169 176.448 176.600 0.028 0.000 1.045 99 K CA 0.164 56.471 56.287 0.032 0.000 0.962 99 K CB 0.433 32.954 32.500 0.036 0.000 0.759 99 K HN -0.549 7.721 8.250 0.041 0.004 0.469 100 K N 0.000 120.417 120.400 0.029 0.000 2.780 100 K HA 0.000 4.335 4.320 0.025 0.000 0.191 100 K CA 0.000 56.302 56.287 0.025 0.000 0.838 100 K CB 0.000 32.513 32.500 0.021 0.000 1.064 100 K HN 0.000 8.082 8.250 0.031 0.186 0.543