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 2ka6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPQESRRLSI QRCIQSLVHA CQCRNANCSL PSCQKMKRVV QHTKGCKRKT DATA SEQUENCE NGGCPVCKQL IALCCYHAKH CQENKCPVPF CLNIKHKLRQ QQ 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 S HA 0.000 4.477 4.470 0.012 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 P HA -0.072 4.353 4.420 0.008 0.000 0.206 2 P C 1.008 178.316 177.300 0.015 0.000 1.209 2 P CA 1.754 64.861 63.100 0.011 0.000 0.923 2 P CB 0.287 31.994 31.700 0.011 0.000 0.761 3 Q N -2.659 117.153 119.800 0.020 0.000 2.245 3 Q HA -0.151 4.204 4.340 0.025 0.000 0.201 3 Q C 2.354 178.375 176.000 0.035 0.000 0.955 3 Q CA 2.607 58.427 55.803 0.029 0.000 0.870 3 Q CB -0.415 28.345 28.738 0.036 0.000 0.945 3 Q HN 0.227 8.509 8.270 0.020 0.000 0.461 4 E N -0.402 119.817 120.200 0.031 0.000 2.097 4 E HA -0.371 4.006 4.350 0.044 0.000 0.196 4 E C 2.253 178.868 176.600 0.026 0.000 1.000 4 E CA 3.431 59.850 56.400 0.032 0.000 0.804 4 E CB -0.963 28.751 29.700 0.023 0.000 0.740 4 E HN 0.594 8.948 8.360 0.026 0.022 0.454 5 S N -0.381 115.329 115.700 0.016 0.000 2.383 5 S HA -0.376 4.099 4.470 0.008 0.000 0.229 5 S C 1.693 176.295 174.600 0.004 0.000 1.030 5 S CA 4.245 62.450 58.200 0.008 0.000 1.002 5 S CB -0.252 62.950 63.200 0.004 0.000 0.829 5 S HN -0.523 7.796 8.310 0.015 0.000 0.467 6 R N 0.867 121.371 120.500 0.007 0.000 2.062 6 R HA -0.240 4.087 4.340 -0.020 0.000 0.229 6 R C 2.341 178.638 176.300 -0.005 0.000 1.128 6 R CA 3.126 59.222 56.100 -0.006 0.000 0.960 6 R CB -0.270 30.029 30.300 -0.002 0.000 0.855 6 R HN -0.497 7.678 8.270 0.013 0.103 0.432 7 R N -0.254 120.272 120.500 0.044 0.000 2.096 7 R HA -0.296 4.142 4.340 0.163 0.000 0.240 7 R C 2.885 179.233 176.300 0.080 0.000 1.139 7 R CA 3.402 59.569 56.100 0.112 0.000 0.952 7 R CB -0.167 30.219 30.300 0.143 0.000 0.854 7 R HN -0.060 8.239 8.270 0.049 0.000 0.436 8 L N -3.012 118.239 121.223 0.047 0.000 2.156 8 L HA -0.266 4.100 4.340 0.044 0.000 0.208 8 L C 1.979 178.853 176.870 0.007 0.000 1.095 8 L CA 2.284 57.142 54.840 0.030 0.000 0.770 8 L CB -0.337 41.734 42.059 0.021 0.000 0.914 8 L HN 0.230 8.485 8.230 0.041 0.000 0.439 9 S N 0.080 115.774 115.700 -0.011 0.000 2.383 9 S HA -0.255 4.202 4.470 -0.022 0.000 0.227 9 S C 2.223 176.792 174.600 -0.053 0.000 1.026 9 S CA 3.898 62.080 58.200 -0.029 0.000 0.981 9 S CB -0.244 62.936 63.200 -0.034 0.000 0.818 9 S HN -0.671 7.539 8.310 -0.007 0.095 0.472 10 I N 2.324 122.839 120.570 -0.092 0.000 2.264 10 I HA -0.535 3.539 4.170 -0.160 0.000 0.248 10 I C 1.224 177.294 176.117 -0.077 0.000 1.111 10 I CA 4.044 65.245 61.300 -0.165 0.000 1.382 10 I CB -0.427 37.318 38.000 -0.426 0.000 1.060 10 I HN -0.171 7.988 8.210 -0.086 0.000 0.418 11 Q N -2.416 117.381 119.800 -0.005 0.000 2.181 11 Q HA -0.424 3.960 4.340 0.072 0.000 0.205 11 Q C 2.398 178.405 176.000 0.012 0.000 0.980 11 Q CA 2.759 58.584 55.803 0.037 0.000 0.862 11 Q CB -1.018 27.750 28.738 0.050 0.000 0.905 11 Q HN -0.258 8.014 8.270 0.005 0.000 0.429 12 R N -1.108 119.387 120.500 -0.009 0.000 2.083 12 R HA -0.284 4.048 4.340 -0.014 0.000 0.237 12 R C 2.479 178.766 176.300 -0.022 0.000 1.137 12 R CA 3.637 59.727 56.100 -0.018 0.000 0.951 12 R CB -0.532 29.752 30.300 -0.026 0.000 0.851 12 R HN -0.468 7.774 8.270 -0.015 0.019 0.434 13 C N -1.276 118.007 119.300 -0.029 0.000 2.457 13 C HA -0.284 4.159 4.460 -0.028 0.000 0.278 13 C C 1.991 176.971 174.990 -0.016 0.000 1.309 13 C CA 4.066 63.067 59.018 -0.029 0.000 1.735 13 C CB -0.442 27.271 27.740 -0.045 0.000 1.992 13 C HN -0.543 7.665 8.230 -0.038 0.000 0.493 14 I N 1.297 121.865 120.570 -0.003 0.000 2.179 14 I HA -0.614 3.553 4.170 -0.005 0.000 0.242 14 I C 1.816 177.926 176.117 -0.012 0.000 1.088 14 I CA 4.754 66.058 61.300 0.007 0.000 1.357 14 I CB -0.400 37.646 38.000 0.076 0.000 1.051 14 I HN -0.234 7.898 8.210 -0.004 0.076 0.409 15 Q N -0.881 118.923 119.800 0.005 0.000 2.084 15 Q HA -0.413 3.935 4.340 0.014 0.000 0.202 15 Q C 2.848 178.862 176.000 0.023 0.000 0.978 15 Q CA 3.725 59.535 55.803 0.013 0.000 0.844 15 Q CB -0.236 28.510 28.738 0.014 0.000 0.898 15 Q HN 0.095 8.372 8.270 0.012 0.000 0.426 16 S N 0.901 116.601 115.700 -0.001 0.000 2.368 16 S HA -0.295 4.154 4.470 -0.034 0.000 0.225 16 S C 1.881 176.506 174.600 0.041 0.000 1.030 16 S CA 4.342 62.539 58.200 -0.006 0.000 0.999 16 S CB -0.241 62.939 63.200 -0.034 0.000 0.844 16 S HN -0.251 8.052 8.310 -0.011 0.000 0.459 17 L N 2.288 123.523 121.223 0.020 0.000 2.056 17 L HA -0.230 4.131 4.340 0.036 0.000 0.207 17 L C 1.275 178.158 176.870 0.021 0.000 1.078 17 L CA 2.855 57.708 54.840 0.022 0.000 0.749 17 L CB -0.390 41.671 42.059 0.004 0.000 0.901 17 L HN 0.147 8.378 8.230 0.003 0.000 0.433 18 V N -0.743 119.167 119.914 -0.006 0.000 2.332 18 V HA -0.608 3.482 4.120 -0.050 0.000 0.248 18 V C 1.779 177.890 176.094 0.030 0.000 1.055 18 V CA 4.781 67.067 62.300 -0.024 0.000 1.038 18 V CB -0.406 31.379 31.823 -0.063 0.000 0.651 18 V HN 0.062 8.240 8.190 -0.019 0.000 0.450 19 H N 0.007 119.061 119.070 -0.028 0.000 2.290 19 H HA -0.408 4.140 4.556 -0.014 0.000 0.298 19 H C 1.764 177.085 175.328 -0.011 0.000 1.087 19 H CA 3.806 59.844 56.048 -0.016 0.000 1.291 19 H CB 0.358 30.112 29.762 -0.012 0.000 1.369 19 H HN -0.079 8.296 8.280 0.158 0.000 0.492 20 A N -1.186 121.755 122.820 0.202 0.000 1.978 20 A HA -0.315 4.101 4.320 0.160 0.000 0.220 20 A C 1.462 179.063 177.584 0.027 0.000 1.170 20 A CA 2.847 54.958 52.037 0.122 0.000 0.636 20 A CB -0.719 18.344 19.000 0.106 0.000 0.810 20 A HN 0.074 8.361 8.150 0.228 0.000 0.448 21 C N -5.431 113.875 119.300 0.010 0.000 2.437 21 C HA -0.324 4.138 4.460 0.004 0.000 0.283 21 C C 1.092 176.062 174.990 -0.034 0.000 1.424 21 C CA 3.320 62.334 59.018 -0.007 0.000 1.782 21 C CB -0.597 27.139 27.740 -0.006 0.000 1.833 21 C HN -0.135 8.091 8.230 0.022 0.017 0.532 22 Q N -2.499 117.257 119.800 -0.073 0.000 2.391 22 Q HA -0.006 4.293 4.340 -0.068 0.000 0.243 22 Q C 0.210 176.131 176.000 -0.132 0.000 0.874 22 Q CA 0.035 55.778 55.803 -0.100 0.000 0.950 22 Q CB 1.715 30.380 28.738 -0.123 0.000 1.103 22 Q HN -0.407 7.639 8.270 -0.088 0.170 0.544 23 C N 0.914 120.102 119.300 -0.185 0.000 2.679 23 C HA -0.218 4.118 4.460 -0.206 0.000 0.417 23 C C -0.570 174.385 174.990 -0.059 0.000 1.302 23 C CA 1.833 60.750 59.018 -0.168 0.000 1.973 23 C CB 0.345 27.983 27.740 -0.169 0.000 2.715 23 C HN -0.191 7.920 8.230 -0.198 0.000 0.628 24 R N 2.272 122.749 120.500 -0.037 0.000 2.419 24 R HA 0.116 4.450 4.340 -0.011 0.000 0.235 24 R C -0.380 175.923 176.300 0.004 0.000 0.899 24 R CA -1.054 55.037 56.100 -0.014 0.000 1.048 24 R CB 0.106 30.395 30.300 -0.018 0.000 1.182 24 R HN 0.249 8.492 8.270 -0.046 0.000 0.544 25 N N 2.173 120.883 118.700 0.017 0.000 2.452 25 N HA -0.027 4.724 4.740 0.019 0.000 0.266 25 N C 0.573 176.100 175.510 0.028 0.000 1.209 25 N CA 0.326 53.392 53.050 0.028 0.000 0.929 25 N CB 0.159 38.674 38.487 0.047 0.000 1.063 25 N HN -0.716 7.674 8.380 0.017 0.000 0.472 26 A N 5.224 128.056 122.820 0.020 0.000 2.070 26 A HA -0.181 4.150 4.320 0.019 0.000 0.220 26 A C -0.091 177.505 177.584 0.020 0.000 1.159 26 A CA 2.205 54.253 52.037 0.018 0.000 0.656 26 A CB 0.068 19.076 19.000 0.013 0.000 0.800 26 A HN 0.565 8.724 8.150 0.016 0.000 0.453 27 N N -2.700 116.013 118.700 0.021 0.000 2.646 27 N HA 0.056 4.806 4.740 0.017 0.000 0.296 27 N C -1.427 174.096 175.510 0.022 0.000 1.886 27 N CA -0.609 52.452 53.050 0.018 0.000 0.855 27 N CB 0.103 38.598 38.487 0.012 0.000 1.336 27 N HN -0.310 8.045 8.380 0.022 0.038 0.496 28 C N 0.879 120.200 119.300 0.035 0.000 2.641 28 C HA -0.126 4.365 4.460 0.052 0.000 0.412 28 C C 1.031 176.033 174.990 0.019 0.000 1.312 28 C CA 1.034 60.081 59.018 0.048 0.000 1.838 28 C CB 0.621 28.417 27.740 0.094 0.000 2.682 28 C HN -0.380 7.874 8.230 0.041 0.000 0.627 29 S N 5.274 120.982 115.700 0.014 0.000 2.474 29 S HA -0.176 4.291 4.470 -0.004 0.000 0.235 29 S C -0.375 174.206 174.600 -0.031 0.000 0.997 29 S CA 1.419 59.615 58.200 -0.006 0.000 0.949 29 S CB 0.023 63.222 63.200 -0.002 0.000 0.766 29 S HN 0.260 8.589 8.310 0.030 0.000 0.517 30 L N 3.673 124.860 121.223 -0.060 0.000 2.319 30 L HA 0.303 4.591 4.340 -0.088 0.000 0.280 30 L C -0.463 176.370 176.870 -0.062 0.000 1.099 30 L CA -2.427 52.354 54.840 -0.098 0.000 0.828 30 L CB 0.241 42.169 42.059 -0.218 0.000 1.150 30 L HN -0.696 7.452 8.230 -0.049 0.053 0.442 31 P HA -0.159 4.246 4.420 -0.025 0.000 0.217 31 P C 1.203 178.483 177.300 -0.033 0.000 1.150 31 P CA 2.050 65.130 63.100 -0.034 0.000 0.832 31 P CB 0.305 31.986 31.700 -0.031 0.000 0.787 32 S N 0.060 115.733 115.700 -0.045 0.000 2.371 32 S HA -0.155 4.299 4.470 -0.027 0.000 0.224 32 S C 1.925 176.511 174.600 -0.024 0.000 1.029 32 S CA 3.095 61.273 58.200 -0.037 0.000 0.978 32 S CB -0.604 62.569 63.200 -0.046 0.000 0.833 32 S HN 0.120 8.394 8.310 -0.060 0.000 0.466 33 C N 4.095 123.373 119.300 -0.036 0.000 2.385 33 C HA -0.290 4.199 4.460 0.049 0.000 0.275 33 C C 2.339 177.349 174.990 0.033 0.000 1.207 33 C CA 2.751 61.779 59.018 0.017 0.000 1.760 33 C CB -1.247 26.495 27.740 0.003 0.000 2.051 33 C HN 0.331 8.514 8.230 -0.080 0.000 0.467 34 Q N -2.139 117.670 119.800 0.015 0.000 2.135 34 Q HA -0.434 3.921 4.340 0.026 0.000 0.204 34 Q C 2.606 178.615 176.000 0.016 0.000 0.981 34 Q CA 2.891 58.705 55.803 0.017 0.000 0.856 34 Q CB -0.450 28.292 28.738 0.007 0.000 0.902 34 Q HN -0.217 8.052 8.270 -0.000 0.000 0.425 35 K N -0.188 120.218 120.400 0.009 0.000 2.098 35 K HA -0.175 4.150 4.320 0.009 0.000 0.203 35 K C 2.390 179.000 176.600 0.016 0.000 1.051 35 K CA 2.670 58.962 56.287 0.007 0.000 0.957 35 K CB -0.073 32.425 32.500 -0.004 0.000 0.738 35 K HN -0.560 7.563 8.250 0.002 0.129 0.447 36 M N -0.648 118.963 119.600 0.019 0.000 2.149 36 M HA -0.361 4.134 4.480 0.025 0.000 0.261 36 M C 2.335 178.659 176.300 0.040 0.000 1.064 36 M CA 2.550 57.868 55.300 0.029 0.000 1.102 36 M CB -0.919 31.701 32.600 0.033 0.000 1.369 36 M HN 0.346 8.538 8.290 0.014 0.107 0.408 37 K N -1.520 118.905 120.400 0.041 0.000 2.026 37 K HA -0.394 3.951 4.320 0.042 0.000 0.208 37 K C 2.328 178.954 176.600 0.043 0.000 1.048 37 K CA 4.007 60.319 56.287 0.041 0.000 0.929 37 K CB -0.375 32.148 32.500 0.038 0.000 0.713 37 K HN -0.041 8.224 8.250 0.040 0.010 0.439 38 R N -1.194 119.330 120.500 0.041 0.000 2.081 38 R HA -0.279 4.092 4.340 0.051 0.000 0.235 38 R C 2.474 178.821 176.300 0.079 0.000 1.131 38 R CA 2.461 58.591 56.100 0.051 0.000 0.960 38 R CB -0.718 29.604 30.300 0.037 0.000 0.856 38 R HN -0.736 7.555 8.270 0.034 0.000 0.436 39 V N 0.573 120.529 119.914 0.069 0.000 2.261 39 V HA -0.388 3.803 4.120 0.118 0.000 0.246 39 V C 1.687 177.851 176.094 0.117 0.000 1.047 39 V CA 4.106 66.461 62.300 0.092 0.000 1.015 39 V CB -0.759 31.094 31.823 0.049 0.000 0.642 39 V HN 0.060 8.279 8.190 0.048 0.000 0.446 40 V N 0.312 120.275 119.914 0.081 0.000 2.358 40 V HA -0.621 3.555 4.120 0.094 0.000 0.246 40 V C 1.646 177.773 176.094 0.054 0.000 1.047 40 V CA 4.051 66.397 62.300 0.077 0.000 1.035 40 V CB -0.183 31.682 31.823 0.069 0.000 0.658 40 V HN 0.173 8.402 8.190 0.066 0.000 0.452 41 Q N -1.545 118.284 119.800 0.048 0.000 2.096 41 Q HA -0.423 3.923 4.340 0.011 0.000 0.204 41 Q C 2.601 178.598 176.000 -0.004 0.000 0.982 41 Q CA 2.794 58.612 55.803 0.025 0.000 0.850 41 Q CB -0.721 28.037 28.738 0.034 0.000 0.901 41 Q HN -0.077 8.226 8.270 0.055 0.000 0.422 42 H N 0.671 119.754 119.070 0.022 0.000 2.267 42 H HA -0.272 4.293 4.556 0.016 0.000 0.297 42 H C 2.621 177.965 175.328 0.028 0.000 1.080 42 H CA 3.534 59.593 56.048 0.018 0.000 1.278 42 H CB 0.069 29.836 29.762 0.008 0.000 1.365 42 H HN -0.032 8.331 8.280 0.138 0.000 0.489 43 T N 2.885 117.193 114.554 -0.410 0.000 2.759 43 T HA -0.324 3.759 4.350 -0.444 0.000 0.269 43 T C 2.218 176.843 174.700 -0.126 0.000 1.042 43 T CA 4.192 66.138 62.100 -0.257 0.000 1.140 43 T CB -0.311 68.574 68.868 0.028 0.000 0.864 43 T HN -0.315 7.910 8.240 -0.025 0.000 0.455 44 K N -0.174 120.188 120.400 -0.064 0.000 2.360 44 K HA -0.251 4.077 4.320 0.013 0.000 0.201 44 K C 1.099 177.666 176.600 -0.055 0.000 1.046 44 K CA 2.059 58.331 56.287 -0.026 0.000 0.940 44 K CB -0.087 32.406 32.500 -0.012 0.000 0.748 44 K HN 0.082 8.285 8.250 -0.053 0.015 0.465 45 G N -4.572 104.159 108.800 -0.115 0.000 3.443 45 G HA2 0.243 4.171 3.960 -0.054 0.000 0.252 45 G HA3 0.243 4.158 3.960 -0.075 0.000 0.252 45 G C -1.213 173.617 174.900 -0.116 0.000 1.015 45 G CA -0.533 44.513 45.100 -0.091 0.000 0.891 45 G HN -0.592 7.409 8.290 -0.198 0.170 0.510 46 C N -1.498 117.674 119.300 -0.213 0.000 2.705 46 C HA -0.050 4.350 4.460 -0.100 0.000 0.382 46 C C -0.373 174.596 174.990 -0.036 0.000 1.322 46 C CA 0.850 59.774 59.018 -0.158 0.000 2.290 46 C CB 0.137 27.694 27.740 -0.305 0.000 2.650 46 C HN -0.508 7.434 8.230 -0.291 0.114 0.695 47 K N 1.944 122.351 120.400 0.012 0.000 2.520 47 K HA 0.286 4.617 4.320 0.018 0.000 0.206 47 K C 0.238 176.859 176.600 0.035 0.000 1.122 47 K CA 0.094 56.395 56.287 0.022 0.000 1.045 47 K CB 0.270 32.781 32.500 0.019 0.000 0.932 47 K HN 0.247 8.520 8.250 0.038 0.000 0.571 48 R N -1.327 119.205 120.500 0.053 0.000 2.064 48 R HA 0.129 4.492 4.340 0.038 0.000 0.210 48 R C -0.473 175.853 176.300 0.044 0.000 1.221 48 R CA 0.816 56.947 56.100 0.051 0.000 1.055 48 R CB 1.713 32.053 30.300 0.067 0.000 0.946 48 R HN -0.383 7.927 8.270 0.067 0.000 0.459 49 K N -3.952 116.480 120.400 0.054 0.000 1.786 49 K HA -0.349 3.992 4.320 0.036 0.000 0.615 49 K C 0.494 177.104 176.600 0.016 0.000 1.705 49 K CA 1.219 57.526 56.287 0.034 0.000 1.113 49 K CB -1.724 30.797 32.500 0.036 0.000 1.859 49 K HN -0.631 7.668 8.250 0.083 0.000 0.668 50 T N -5.408 109.146 114.554 -0.001 0.000 2.849 50 T HA -0.391 3.953 4.350 -0.009 0.000 0.270 50 T C 1.575 176.278 174.700 0.006 0.000 1.066 50 T CA 2.943 65.041 62.100 -0.005 0.000 1.130 50 T CB -0.229 68.631 68.868 -0.014 0.000 0.864 50 T HN 0.333 8.567 8.240 -0.011 0.000 0.481 51 N N 0.591 119.300 118.700 0.015 0.000 2.331 51 N HA -0.113 4.635 4.740 0.014 0.000 0.180 51 N C 0.794 176.313 175.510 0.015 0.000 1.019 51 N CA 1.519 54.579 53.050 0.017 0.000 0.881 51 N CB -0.257 38.244 38.487 0.023 0.000 0.972 51 N HN 0.019 8.381 8.380 0.019 0.029 0.435 52 G N -3.905 104.904 108.800 0.017 0.000 2.608 52 G HA2 0.154 4.122 3.960 0.014 0.000 0.210 52 G HA3 0.154 4.222 3.960 0.020 -0.097 0.210 52 G C 0.242 175.149 174.900 0.012 0.000 1.139 52 G CA 0.012 45.121 45.100 0.016 0.000 0.812 52 G HN -0.248 7.954 8.290 0.019 0.100 0.529 53 G N -1.463 107.343 108.800 0.010 0.000 2.321 53 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.174 53 G HA3 -0.233 3.728 3.960 0.002 0.000 0.174 53 G C -0.677 174.222 174.900 -0.001 0.000 1.008 53 G CA -0.359 44.743 45.100 0.003 0.000 0.739 53 G HN -0.341 7.956 8.290 0.012 0.000 0.502 54 C N 3.764 123.069 119.300 0.009 0.000 2.592 54 C HA 0.112 4.572 4.460 0.000 0.000 0.408 54 C C -0.062 174.915 174.990 -0.021 0.000 1.436 54 C CA -1.786 57.236 59.018 0.007 0.000 1.595 54 C CB -0.502 27.270 27.740 0.054 0.000 2.487 54 C HN -0.244 7.997 8.230 0.018 0.000 0.610 55 P HA -0.055 4.339 4.420 -0.043 0.000 0.224 55 P C 0.351 177.607 177.300 -0.073 0.000 1.157 55 P CA 1.631 64.698 63.100 -0.056 0.000 0.799 55 P CB 0.477 32.141 31.700 -0.060 0.000 0.809 56 V N -0.891 118.958 119.914 -0.109 0.000 2.255 56 V HA -0.424 3.634 4.120 -0.104 0.000 0.243 56 V C 1.576 177.650 176.094 -0.033 0.000 1.038 56 V CA 3.733 65.962 62.300 -0.118 0.000 1.008 56 V CB -0.105 31.520 31.823 -0.330 0.000 0.645 56 V HN -0.516 7.570 8.190 -0.132 0.025 0.449 57 C N -0.699 118.619 119.300 0.030 0.000 2.376 57 C HA -0.362 4.059 4.460 -0.066 0.000 0.275 57 C C 2.340 177.260 174.990 -0.117 0.000 1.200 57 C CA 3.529 62.524 59.018 -0.037 0.000 1.756 57 C CB -1.765 25.971 27.740 -0.006 0.000 2.050 57 C HN -0.515 7.772 8.230 0.097 0.000 0.460 58 K N -1.769 118.585 120.400 -0.078 0.000 2.160 58 K HA -0.484 3.781 4.320 -0.092 0.000 0.206 58 K C 2.191 178.747 176.600 -0.073 0.000 1.047 58 K CA 3.429 59.671 56.287 -0.075 0.000 0.930 58 K CB -0.333 32.139 32.500 -0.047 0.000 0.720 58 K HN -0.496 7.724 8.250 -0.049 0.000 0.450 59 Q N -0.777 118.982 119.800 -0.068 0.000 2.049 59 Q HA -0.235 4.072 4.340 -0.054 0.000 0.198 59 Q C 2.434 178.395 176.000 -0.066 0.000 0.971 59 Q CA 2.921 58.688 55.803 -0.060 0.000 0.833 59 Q CB -0.326 28.378 28.738 -0.055 0.000 0.896 59 Q HN -0.490 7.597 8.270 -0.066 0.144 0.434 60 L N -0.128 121.045 121.223 -0.084 0.000 2.017 60 L HA -0.372 3.938 4.340 -0.049 0.000 0.208 60 L C 2.214 179.013 176.870 -0.119 0.000 1.073 60 L CA 3.932 58.716 54.840 -0.093 0.000 0.745 60 L CB -0.653 41.327 42.059 -0.132 0.000 0.894 60 L HN -0.395 7.784 8.230 -0.086 0.000 0.432 61 I N -1.451 119.002 120.570 -0.195 0.000 2.194 61 I HA -0.582 3.464 4.170 -0.208 0.000 0.246 61 I C 2.039 178.129 176.117 -0.046 0.000 1.093 61 I CA 2.585 63.779 61.300 -0.175 0.000 1.355 61 I CB -1.862 36.010 38.000 -0.214 0.000 1.046 61 I HN 0.280 8.355 8.210 -0.225 0.000 0.413 62 A N -0.072 122.730 122.820 -0.030 0.000 1.858 62 A HA -0.307 4.036 4.320 0.038 0.000 0.216 62 A C 2.048 179.662 177.584 0.051 0.000 1.190 62 A CA 3.244 55.289 52.037 0.014 0.000 0.617 62 A CB -0.986 18.009 19.000 -0.009 0.000 0.827 62 A HN -0.406 7.711 8.150 -0.055 0.000 0.443 63 L N -2.287 118.944 121.223 0.014 0.000 2.042 63 L HA -0.424 3.913 4.340 -0.004 0.000 0.210 63 L C 2.043 178.989 176.870 0.128 0.000 1.076 63 L CA 2.936 57.794 54.840 0.031 0.000 0.749 63 L CB 0.034 42.088 42.059 -0.009 0.000 0.893 63 L HN -0.583 7.636 8.230 -0.018 0.000 0.432 64 C N -1.882 117.485 119.300 0.112 0.000 2.440 64 C HA -0.404 4.183 4.460 0.212 0.000 0.278 64 C C 1.476 176.590 174.990 0.206 0.000 1.295 64 C CA 5.230 64.353 59.018 0.174 0.000 1.738 64 C CB -1.193 26.641 27.740 0.157 0.000 1.987 64 C HN 0.662 8.816 8.230 0.053 0.108 0.492 65 C N 0.952 120.346 119.300 0.156 0.000 2.432 65 C HA -0.412 4.113 4.460 0.108 0.000 0.277 65 C C 1.274 176.374 174.990 0.184 0.000 1.249 65 C CA 6.036 65.136 59.018 0.137 0.000 1.725 65 C CB -0.975 26.826 27.740 0.100 0.000 2.028 65 C HN 0.198 8.421 8.230 0.116 0.077 0.477 66 Y N 0.010 120.366 120.300 0.093 0.000 2.151 66 Y HA -0.572 4.046 4.550 0.113 0.000 0.284 66 Y C 1.293 177.324 175.900 0.219 0.000 1.166 66 Y CA 4.641 62.821 58.100 0.133 0.000 1.163 66 Y CB -0.045 38.485 38.460 0.117 0.000 0.974 66 Y HN 0.054 8.536 8.280 0.336 0.000 0.511 67 H N 0.291 119.547 119.070 0.311 0.000 2.317 67 H HA -0.316 4.398 4.556 0.262 0.000 0.304 67 H C 2.003 177.435 175.328 0.173 0.000 1.067 67 H CA 3.135 59.323 56.048 0.234 0.000 1.352 67 H CB 0.244 30.108 29.762 0.170 0.000 1.398 67 H HN -0.613 7.928 8.280 0.453 0.010 0.510 68 A N -0.982 121.848 122.820 0.018 0.000 2.024 68 A HA -0.316 3.948 4.320 -0.094 0.000 0.220 68 A C 1.153 178.678 177.584 -0.099 0.000 1.164 68 A CA 2.715 54.732 52.037 -0.033 0.000 0.643 68 A CB -0.599 18.446 19.000 0.076 0.000 0.806 68 A HN 0.370 8.541 8.150 0.215 0.108 0.451 69 K N -3.767 116.550 120.400 -0.138 0.000 2.103 69 K HA -0.397 3.805 4.320 -0.196 0.000 0.207 69 K C 2.872 179.233 176.600 -0.399 0.000 1.048 69 K CA 3.272 59.385 56.287 -0.290 0.000 0.930 69 K CB -0.059 32.174 32.500 -0.446 0.000 0.716 69 K HN -0.147 8.037 8.250 -0.071 0.024 0.444 70 H N -2.103 116.863 119.070 -0.173 0.000 2.451 70 H HA -0.020 4.463 4.556 -0.122 0.000 0.294 70 H C 0.574 175.797 175.328 -0.175 0.000 1.028 70 H CA 1.571 57.518 56.048 -0.168 0.000 1.349 70 H CB 0.594 30.246 29.762 -0.183 0.000 1.444 70 H HN -0.579 7.567 8.280 -0.197 0.016 0.538 71 C N 1.843 121.043 119.300 -0.166 0.000 2.662 71 C HA -0.036 4.361 4.460 -0.106 0.000 0.420 71 C C 0.314 175.279 174.990 -0.042 0.000 1.314 71 C CA 1.334 60.263 59.018 -0.148 0.000 1.963 71 C CB -0.038 27.554 27.740 -0.247 0.000 2.686 71 C HN -0.147 7.851 8.230 -0.265 0.073 0.609 72 Q N 3.270 123.071 119.800 0.002 0.000 2.081 72 Q HA 0.016 4.371 4.340 0.025 0.000 0.220 72 Q C -0.613 175.413 176.000 0.043 0.000 0.775 72 Q CA -0.326 55.491 55.803 0.022 0.000 0.983 72 Q CB 1.190 29.937 28.738 0.014 0.000 1.188 72 Q HN 0.461 8.737 8.270 0.010 0.000 0.458 73 E N 2.048 122.280 120.200 0.053 0.000 2.343 73 E HA 0.009 4.389 4.350 0.051 0.000 0.269 73 E C 0.112 176.757 176.600 0.074 0.000 1.047 73 E CA -1.162 55.274 56.400 0.060 0.000 0.874 73 E CB 1.237 30.976 29.700 0.064 0.000 1.033 73 E HN -0.724 7.669 8.360 0.055 0.000 0.409 74 N N 3.991 122.734 118.700 0.073 0.000 2.280 74 N HA 0.046 4.868 4.740 0.137 0.000 0.192 74 N C -0.392 175.158 175.510 0.065 0.000 1.109 74 N CA 1.110 54.216 53.050 0.094 0.000 0.855 74 N CB 0.355 38.893 38.487 0.085 0.000 0.974 74 N HN 0.422 8.836 8.380 0.058 0.000 0.482 75 K N -1.881 118.548 120.400 0.047 0.000 2.413 75 K HA 0.153 4.489 4.320 0.026 0.000 0.204 75 K C -0.955 175.662 176.600 0.028 0.000 1.041 75 K CA -0.802 55.504 56.287 0.031 0.000 1.082 75 K CB 0.156 32.672 32.500 0.026 0.000 0.871 75 K HN -0.509 7.851 8.250 0.050 -0.079 0.535 76 C N 2.662 121.986 119.300 0.041 0.000 2.538 76 C HA -0.010 4.481 4.460 0.051 0.000 0.408 76 C C -0.066 174.934 174.990 0.016 0.000 1.421 76 C CA -1.611 57.435 59.018 0.048 0.000 1.642 76 C CB -0.066 27.731 27.740 0.095 0.000 2.553 76 C HN -0.153 8.107 8.230 0.049 0.000 0.604 77 P HA -0.088 4.324 4.420 -0.013 0.000 0.221 77 P C -1.517 175.774 177.300 -0.014 0.000 1.150 77 P CA 0.353 63.445 63.100 -0.013 0.000 0.800 77 P CB 0.315 32.002 31.700 -0.023 0.000 0.787 78 V N 0.895 120.801 119.914 -0.014 0.000 2.479 78 V HA -0.066 4.063 4.120 0.015 0.000 0.281 78 V C 0.445 176.547 176.094 0.014 0.000 1.031 78 V CA -2.429 59.876 62.300 0.008 0.000 1.038 78 V CB -0.786 31.036 31.823 -0.002 0.000 0.981 78 V HN -0.177 7.972 8.190 -0.022 0.028 0.478 79 P HA -0.084 4.268 4.420 -0.114 0.000 0.217 79 P C 0.938 178.111 177.300 -0.213 0.000 1.150 79 P CA 2.396 65.434 63.100 -0.103 0.000 0.832 79 P CB 0.413 32.043 31.700 -0.117 0.000 0.787 80 F N -3.726 116.215 119.950 -0.015 0.000 2.512 80 F HA -0.033 4.477 4.527 -0.029 0.000 0.296 80 F C 1.598 177.389 175.800 -0.015 0.000 1.110 80 F CA 2.372 60.364 58.000 -0.014 0.000 1.446 80 F CB -0.372 38.632 39.000 0.007 0.000 1.092 80 F HN -0.194 8.265 8.300 0.265 0.000 0.554 81 C N 1.610 120.997 119.300 0.146 0.000 2.413 81 C HA -0.407 4.169 4.460 0.192 0.000 0.276 81 C C 1.519 176.505 174.990 -0.007 0.000 1.236 81 C CA 3.035 62.136 59.018 0.139 0.000 1.735 81 C CB -1.674 26.191 27.740 0.208 0.000 2.031 81 C HN -0.384 7.925 8.230 0.132 0.000 0.474 82 L N -0.700 120.445 121.223 -0.129 0.000 1.970 82 L HA -0.480 3.619 4.340 -0.401 0.000 0.212 82 L C 2.209 178.681 176.870 -0.663 0.000 1.071 82 L CA 3.672 58.264 54.840 -0.415 0.000 0.751 82 L CB -0.540 41.317 42.059 -0.337 0.000 0.889 82 L HN -0.545 7.636 8.230 -0.082 0.000 0.432 83 N N -1.743 116.730 118.700 -0.378 0.000 2.094 83 N HA -0.305 4.309 4.740 -0.210 0.000 0.191 83 N C 2.607 178.087 175.510 -0.049 0.000 1.023 83 N CA 2.890 55.813 53.050 -0.211 0.000 0.857 83 N CB -0.316 38.054 38.487 -0.195 0.000 1.013 83 N HN -0.793 7.403 8.380 -0.307 0.000 0.426 84 I N 0.158 120.738 120.570 0.017 0.000 2.193 84 I HA -0.458 3.766 4.170 0.089 0.000 0.240 84 I C 1.290 177.429 176.117 0.036 0.000 1.084 84 I CA 4.415 65.756 61.300 0.068 0.000 1.365 84 I CB -0.011 38.056 38.000 0.111 0.000 1.064 84 I HN 0.338 8.564 8.210 0.027 0.000 0.410 85 K N 0.410 120.812 120.400 0.003 0.000 2.103 85 K HA -0.446 3.890 4.320 0.027 0.000 0.207 85 K C 2.082 178.756 176.600 0.123 0.000 1.048 85 K CA 3.696 60.004 56.287 0.035 0.000 0.930 85 K CB -0.593 31.922 32.500 0.025 0.000 0.716 85 K HN 0.257 8.492 8.250 -0.026 0.000 0.444 86 H N -2.075 117.005 119.070 0.016 0.000 2.422 86 H HA -0.261 4.297 4.556 0.004 0.000 0.298 86 H C 1.660 176.993 175.328 0.009 0.000 1.098 86 H CA 2.174 58.227 56.048 0.008 0.000 1.315 86 H CB 0.181 29.946 29.762 0.004 0.000 1.382 86 H HN -0.097 8.155 8.280 -0.033 0.008 0.523 87 K N -2.022 118.461 120.400 0.138 0.000 2.099 87 K HA -0.110 4.253 4.320 0.072 0.000 0.203 87 K C 2.311 178.942 176.600 0.052 0.000 1.047 87 K CA 2.124 58.460 56.287 0.080 0.000 0.963 87 K CB 0.528 33.071 32.500 0.072 0.000 0.759 87 K HN -0.575 7.627 8.250 0.127 0.124 0.451 88 L N 0.823 122.073 121.223 0.044 0.000 2.046 88 L HA -0.250 4.265 4.340 0.013 -0.168 0.208 88 L C 2.548 179.424 176.870 0.010 0.000 1.077 88 L CA 2.983 57.834 54.840 0.018 0.000 0.747 88 L CB -0.243 41.817 42.059 0.001 0.000 0.896 88 L HN 0.429 8.692 8.230 0.055 0.000 0.432 89 R N -2.265 118.248 120.500 0.023 0.000 2.241 89 R HA -0.243 4.097 4.340 -0.000 0.000 0.224 89 R C 1.715 178.020 176.300 0.008 0.000 1.101 89 R CA 1.828 57.937 56.100 0.014 0.000 0.995 89 R CB -0.999 29.318 30.300 0.030 0.000 0.870 89 R HN 0.094 8.391 8.270 0.044 0.000 0.463 90 Q N -2.333 117.475 119.800 0.014 0.000 2.297 90 Q HA -0.089 4.252 4.340 0.002 0.000 0.204 90 Q C 0.393 176.395 176.000 0.002 0.000 0.962 90 Q CA 0.462 56.269 55.803 0.007 0.000 0.879 90 Q CB -0.089 28.657 28.738 0.012 0.000 0.947 90 Q HN -0.532 7.699 8.270 0.024 0.053 0.462 91 Q N -0.493 119.308 119.800 0.001 0.000 2.417 91 Q HA 0.020 4.359 4.340 -0.001 0.000 0.241 91 Q C -0.849 175.146 176.000 -0.008 0.000 1.008 91 Q CA 0.706 56.507 55.803 -0.003 0.000 0.901 91 Q CB 0.798 29.533 28.738 -0.005 0.000 1.259 91 Q HN -0.648 7.480 8.270 0.003 0.145 0.489 92 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 92 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 92 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 92 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 92 Q HN 0.000 8.266 8.270 -0.006 0.000 0.481