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 2ga7_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDSTATFIID GMHCKSCVSN IESTLSALQY VSSIVVSLEN RSAIVVYNAS DATA SEQUENCE SVTPESLRKA IEAVSPGLYR VSITSEV 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 N HA 0.000 4.743 4.740 0.005 0.000 0.000 1 N C 0.000 175.505 175.510 -0.009 0.000 0.000 1 N CA 0.000 53.050 53.050 -0.001 0.000 0.000 1 N CB 0.000 38.484 38.487 -0.004 0.000 0.000 2 D N 0.484 120.881 120.400 -0.006 0.000 2.326 2 D HA 0.219 4.840 4.640 -0.033 0.000 0.251 2 D C -0.868 175.399 176.300 -0.054 0.000 1.023 2 D CA -0.407 53.580 54.000 -0.021 0.000 0.966 2 D CB 2.152 42.964 40.800 0.019 0.000 1.156 2 D HN 0.042 8.414 8.370 0.004 0.000 0.494 3 S N 1.529 117.149 115.700 -0.134 0.000 2.416 3 S HA 0.156 4.559 4.470 -0.111 0.000 0.287 3 S C -0.868 173.656 174.600 -0.127 0.000 1.139 3 S CA 0.270 58.359 58.200 -0.185 0.000 1.058 3 S CB 0.921 63.916 63.200 -0.343 0.000 0.967 3 S HN 0.396 8.603 8.310 -0.172 0.000 0.495 4 T N 10.218 124.770 114.554 -0.003 0.000 2.727 4 T HA 0.359 5.044 4.350 0.196 -0.217 0.298 4 T C -0.833 173.943 174.700 0.127 0.000 0.942 4 T CA 0.508 62.670 62.100 0.105 0.000 0.997 4 T CB 0.272 69.185 68.868 0.075 0.000 0.917 4 T HN 0.408 8.636 8.240 -0.019 0.000 0.487 5 A N 8.485 131.481 122.820 0.294 0.000 2.306 5 A HA 0.458 4.812 4.320 0.056 0.000 0.330 5 A C -1.904 175.773 177.584 0.155 0.000 1.146 5 A CA -1.962 50.196 52.037 0.201 0.000 0.827 5 A CB 3.306 22.503 19.000 0.328 0.000 1.178 5 A HN 0.306 8.750 8.150 0.489 0.000 0.490 6 T N 3.091 117.625 114.554 -0.033 0.000 2.807 6 T HA 0.725 5.336 4.350 0.152 -0.170 0.279 6 T C -1.482 173.083 174.700 -0.225 0.000 0.993 6 T CA -0.909 61.190 62.100 -0.001 0.000 0.970 6 T CB 1.830 70.695 68.868 -0.005 0.000 0.950 6 T HN 0.250 8.406 8.240 -0.140 0.000 0.441 7 F N 5.943 125.910 119.950 0.028 0.000 2.449 7 F HA 0.537 5.249 4.527 0.026 -0.169 0.342 7 F C -1.190 174.614 175.800 0.007 0.000 1.127 7 F CA -2.306 55.706 58.000 0.020 0.000 0.975 7 F CB 2.123 41.131 39.000 0.013 0.000 1.146 7 F HN 1.042 9.579 8.300 0.394 0.000 0.444 8 I N 3.908 124.543 120.570 0.108 0.000 2.310 8 I HA 0.414 4.804 4.170 0.058 -0.186 0.287 8 I C -0.467 175.681 176.117 0.052 0.000 1.073 8 I CA -2.436 58.899 61.300 0.059 0.000 1.216 8 I CB -0.675 37.338 38.000 0.021 0.000 1.415 8 I HN 1.214 9.343 8.210 0.067 0.121 0.480 9 I N 9.192 129.782 120.570 0.034 0.000 2.241 9 I HA -0.069 4.122 4.170 0.034 0.000 0.294 9 I C -0.975 175.084 176.117 -0.096 0.000 1.145 9 I CA -0.533 60.761 61.300 -0.010 0.000 1.261 9 I CB -0.750 37.233 38.000 -0.027 0.000 1.475 9 I HN 0.693 8.813 8.210 0.029 0.108 0.533 10 D N 8.670 129.029 120.400 -0.068 0.000 2.508 10 D HA 0.015 4.579 4.640 -0.127 0.000 0.224 10 D C -0.902 175.285 176.300 -0.189 0.000 1.171 10 D CA 0.313 54.251 54.000 -0.104 0.000 1.006 10 D CB -0.492 40.281 40.800 -0.045 0.000 1.073 10 D HN -0.042 8.319 8.370 -0.014 0.000 0.513 11 G N 0.362 108.900 108.800 -0.436 0.000 2.702 11 G HA2 0.309 3.911 3.960 -0.597 0.000 0.295 11 G HA3 0.309 3.031 3.960 -2.063 0.000 0.295 11 G C -2.006 172.442 174.900 -0.753 0.000 1.446 11 G CA -0.702 43.793 45.100 -1.007 0.000 0.983 11 G HN -0.164 7.854 8.290 -0.381 0.044 0.520 12 M N 2.719 122.073 119.600 -0.410 0.000 7.319 12 M HA -0.429 3.866 4.480 -0.309 0.000 0.145 12 M C -1.544 174.523 176.300 -0.388 0.000 0.480 12 M CA 1.086 56.203 55.300 -0.305 0.000 1.311 12 M CB -0.712 31.803 32.600 -0.141 0.000 0.421 12 M HN 0.422 8.562 8.290 -0.250 0.000 0.362 13 H N -2.060 116.986 119.070 -0.041 0.000 2.516 13 H HA 0.147 4.681 4.556 -0.037 0.000 0.284 13 H C 1.709 177.013 175.328 -0.040 0.000 0.999 13 H CA 2.374 58.401 56.048 -0.034 0.000 1.303 13 H CB 0.930 30.683 29.762 -0.014 0.000 1.452 13 H HN 0.196 8.429 8.280 -0.079 0.000 0.530 14 C N -3.171 116.170 119.300 0.067 0.000 2.457 14 C HA -0.093 4.385 4.460 0.030 0.000 0.278 14 C C -0.041 174.931 174.990 -0.029 0.000 1.309 14 C CA 1.238 60.268 59.018 0.020 0.000 1.735 14 C CB -0.681 27.073 27.740 0.023 0.000 1.992 14 C HN -0.014 8.260 8.230 0.072 0.000 0.493 15 K N -2.989 117.358 120.400 -0.087 0.000 3.426 15 K HA -0.543 3.821 4.320 -0.234 -0.185 0.315 15 K C 0.292 176.838 176.600 -0.090 0.000 1.293 15 K CA 1.424 57.628 56.287 -0.137 0.000 0.955 15 K CB -2.501 29.925 32.500 -0.124 0.000 1.238 15 K HN 0.305 8.494 8.250 -0.102 0.000 0.441 16 S N -1.558 114.113 115.700 -0.049 0.000 2.409 16 S HA -0.549 3.909 4.470 -0.019 0.000 0.237 16 S C 1.435 176.024 174.600 -0.019 0.000 1.060 16 S CA 3.735 61.921 58.200 -0.023 0.000 1.052 16 S CB -0.271 62.926 63.200 -0.005 0.000 0.871 16 S HN 0.259 8.435 8.310 -0.037 0.112 0.465 17 C N 0.088 119.374 119.300 -0.023 0.000 2.393 17 C HA -0.412 4.092 4.460 0.073 0.000 0.275 17 C C 1.987 176.982 174.990 0.007 0.000 1.170 17 C CA 2.992 62.018 59.018 0.013 0.000 1.827 17 C CB -2.129 25.553 27.740 -0.097 0.000 2.131 17 C HN 0.204 8.383 8.230 -0.045 0.024 0.474 18 V N -1.650 118.245 119.914 -0.033 0.000 2.282 18 V HA -0.557 3.552 4.120 -0.019 0.000 0.249 18 V C 1.560 177.644 176.094 -0.018 0.000 1.057 18 V CA 4.420 66.705 62.300 -0.024 0.000 1.032 18 V CB -0.589 31.218 31.823 -0.027 0.000 0.645 18 V HN 0.152 8.160 8.190 -0.060 0.147 0.447 19 S N -0.457 115.235 115.700 -0.015 0.000 2.414 19 S HA -0.288 4.316 4.470 -0.022 -0.147 0.227 19 S C 1.694 176.285 174.600 -0.016 0.000 1.022 19 S CA 3.015 61.205 58.200 -0.016 0.000 0.958 19 S CB -0.224 62.969 63.200 -0.012 0.000 0.797 19 S HN -0.239 8.062 8.310 -0.014 0.000 0.493 20 N N 1.978 120.676 118.700 -0.004 0.000 2.104 20 N HA -0.269 4.467 4.740 -0.006 0.000 0.190 20 N C 1.971 177.474 175.510 -0.011 0.000 1.024 20 N CA 3.012 56.062 53.050 0.000 0.000 0.853 20 N CB -0.121 38.380 38.487 0.023 0.000 1.008 20 N HN -0.808 7.574 8.380 0.002 0.000 0.424 21 I N -0.285 120.279 120.570 -0.010 0.000 2.353 21 I HA -0.400 3.744 4.170 -0.042 0.000 0.248 21 I C 1.394 177.466 176.117 -0.074 0.000 1.119 21 I CA 3.797 65.075 61.300 -0.038 0.000 1.417 21 I CB 0.297 38.284 38.000 -0.022 0.000 1.078 21 I HN 0.102 8.239 8.210 0.005 0.076 0.421 22 E N 0.640 120.802 120.200 -0.063 0.000 2.160 22 E HA -0.458 3.832 4.350 -0.099 0.000 0.195 22 E C 2.076 178.629 176.600 -0.078 0.000 0.991 22 E CA 3.388 59.744 56.400 -0.074 0.000 0.810 22 E CB -0.869 28.802 29.700 -0.048 0.000 0.742 22 E HN 0.063 8.196 8.360 -0.043 0.201 0.466 23 S N -1.218 114.445 115.700 -0.062 0.000 2.383 23 S HA -0.286 4.152 4.470 -0.055 0.000 0.229 23 S C 1.303 175.857 174.600 -0.077 0.000 1.030 23 S CA 2.485 60.650 58.200 -0.059 0.000 1.002 23 S CB -0.076 63.098 63.200 -0.043 0.000 0.829 23 S HN -0.131 8.143 8.310 -0.049 0.006 0.467 24 T N 1.888 116.388 114.554 -0.090 0.000 2.770 24 T HA -0.137 4.154 4.350 -0.098 0.000 0.263 24 T C 1.690 176.296 174.700 -0.156 0.000 1.039 24 T CA 3.333 65.366 62.100 -0.111 0.000 1.142 24 T CB 0.359 69.163 68.868 -0.107 0.000 0.868 24 T HN -0.599 7.461 8.240 -0.085 0.129 0.435 25 L N 0.678 121.791 121.223 -0.182 0.000 2.042 25 L HA -0.306 3.852 4.340 -0.303 0.000 0.210 25 L C 1.981 178.717 176.870 -0.224 0.000 1.076 25 L CA 3.083 57.776 54.840 -0.245 0.000 0.749 25 L CB -0.384 41.528 42.059 -0.246 0.000 0.893 25 L HN -0.388 7.682 8.230 -0.159 0.064 0.432 26 S N -3.401 112.205 115.700 -0.156 0.000 2.650 26 S HA -0.110 4.285 4.470 -0.125 0.000 0.219 26 S C 0.000 174.527 174.600 -0.122 0.000 0.960 26 S CA 0.851 58.978 58.200 -0.122 0.000 0.925 26 S CB -0.381 62.771 63.200 -0.080 0.000 0.775 26 S HN 0.213 8.443 8.310 -0.134 0.000 0.525 27 A N 0.038 122.769 122.820 -0.148 0.000 2.469 27 A HA 0.193 4.452 4.320 -0.102 0.000 0.245 27 A C -0.490 176.992 177.584 -0.171 0.000 1.221 27 A CA -0.263 51.697 52.037 -0.129 0.000 0.946 27 A CB 0.886 19.826 19.000 -0.100 0.000 1.049 27 A HN -0.560 7.283 8.150 -0.173 0.203 0.529 28 L N -1.169 119.885 121.223 -0.283 0.000 2.375 28 L HA 0.107 4.274 4.340 -0.288 0.000 0.271 28 L C 1.077 177.699 176.870 -0.414 0.000 1.107 28 L CA -1.067 53.509 54.840 -0.441 0.000 0.806 28 L CB 0.876 42.468 42.059 -0.777 0.000 1.146 28 L HN -0.880 7.171 8.230 -0.298 0.000 0.447 29 Q N 2.221 121.873 119.800 -0.246 0.000 2.639 29 Q HA -0.029 4.291 4.340 -0.033 0.000 0.301 29 Q C -0.617 175.485 176.000 0.171 0.000 1.029 29 Q CA 1.066 56.867 55.803 -0.004 0.000 0.936 29 Q CB -2.024 26.763 28.738 0.082 0.000 1.354 29 Q HN 0.578 8.746 8.270 -0.170 0.000 0.417 30 Y N -6.701 113.630 120.300 0.052 0.000 3.264 30 Y HA 0.160 4.750 4.550 0.066 0.000 0.261 30 Y C -2.819 173.159 175.900 0.130 0.000 1.006 30 Y CA -1.283 56.868 58.100 0.085 0.000 1.267 30 Y CB -0.138 38.384 38.460 0.102 0.000 1.284 30 Y HN 0.059 8.050 8.280 -0.295 0.112 0.661 31 V N -1.349 118.594 119.914 0.048 0.000 2.760 31 V HA 0.500 4.850 4.120 0.212 -0.102 0.309 31 V C -2.033 174.090 176.094 0.048 0.000 1.077 31 V CA -2.246 60.096 62.300 0.069 0.000 0.910 31 V CB 1.920 33.699 31.823 -0.073 0.000 1.008 31 V HN -0.806 7.370 8.190 -0.025 0.000 0.424 32 S N 6.461 122.208 115.700 0.078 0.000 2.520 32 S HA 0.235 4.726 4.470 0.035 0.000 0.219 32 S C -0.458 174.165 174.600 0.040 0.000 1.028 32 S CA 0.666 58.897 58.200 0.052 0.000 0.921 32 S CB 1.699 64.935 63.200 0.058 0.000 0.844 32 S HN 0.533 8.814 8.310 0.126 0.104 0.495 33 S N -0.454 115.275 115.700 0.049 0.000 2.550 33 S HA 0.150 4.631 4.470 0.018 0.000 0.270 33 S C -2.689 171.929 174.600 0.030 0.000 1.145 33 S CA -0.458 57.763 58.200 0.034 0.000 0.852 33 S CB 0.884 64.108 63.200 0.040 0.000 1.119 33 S HN -0.690 7.663 8.310 0.072 0.000 0.465 34 I N 4.523 125.098 120.570 0.010 0.000 2.474 34 I HA 0.435 4.606 4.170 0.002 0.000 0.294 34 I C -2.144 173.979 176.117 0.010 0.000 1.005 34 I CA -2.276 59.022 61.300 -0.002 0.000 1.113 34 I CB 2.561 40.543 38.000 -0.030 0.000 1.289 34 I HN 0.280 8.496 8.210 0.010 0.000 0.436 35 V N 7.313 127.238 119.914 0.018 0.000 3.374 35 V HA 0.327 4.458 4.120 0.018 0.000 0.486 35 V C -1.551 174.559 176.094 0.027 0.000 1.595 35 V CA -1.605 60.710 62.300 0.026 0.000 1.863 35 V CB -0.189 31.659 31.823 0.040 0.000 1.242 35 V HN 0.930 9.133 8.190 0.022 0.000 0.631 36 V N -0.783 119.140 119.914 0.015 0.000 3.376 36 V HA -0.080 4.134 4.120 0.030 -0.076 0.303 36 V C -0.982 175.119 176.094 0.012 0.000 1.100 36 V CA -0.171 62.138 62.300 0.015 0.000 1.126 36 V CB 0.324 32.147 31.823 0.000 0.000 1.085 36 V HN -0.429 7.764 8.190 0.005 0.000 0.480 37 S N 1.803 117.508 115.700 0.010 0.000 2.779 37 S HA 0.382 4.853 4.470 0.003 0.000 0.293 37 S C -0.104 174.492 174.600 -0.006 0.000 1.150 37 S CA -1.113 57.089 58.200 0.004 0.000 1.057 37 S CB 1.280 64.485 63.200 0.009 0.000 1.021 37 S HN 0.424 8.625 8.310 0.012 0.116 0.485 38 L N 5.669 126.886 121.223 -0.010 0.000 2.221 38 L HA 0.444 4.766 4.340 -0.030 0.000 0.202 38 L C 1.036 177.893 176.870 -0.021 0.000 1.074 38 L CA 2.797 57.625 54.840 -0.020 0.000 0.795 38 L CB -0.055 41.994 42.059 -0.017 0.000 0.960 38 L HN 0.361 8.587 8.230 -0.007 0.000 0.458 39 E N -1.321 118.872 120.200 -0.012 0.000 2.130 39 E HA -0.396 3.949 4.350 -0.008 0.000 0.196 39 E C 1.906 178.499 176.600 -0.011 0.000 0.998 39 E CA 2.860 59.255 56.400 -0.009 0.000 0.806 39 E CB -1.754 27.944 29.700 -0.004 0.000 0.738 39 E HN 0.551 8.906 8.360 -0.008 0.000 0.459 40 N N -0.094 118.599 118.700 -0.011 0.000 2.118 40 N HA -0.093 4.642 4.740 -0.010 0.000 0.199 40 N C 0.143 175.637 175.510 -0.026 0.000 1.050 40 N CA 2.119 55.161 53.050 -0.012 0.000 1.009 40 N CB 0.597 39.081 38.487 -0.005 0.000 1.219 40 N HN -0.126 8.216 8.380 -0.010 0.032 0.519 41 R N -7.166 113.318 120.500 -0.026 0.000 2.585 41 R HA 0.071 4.427 4.340 -0.068 -0.057 0.085 41 R C -2.047 174.246 176.300 -0.012 0.000 0.570 41 R CA 0.018 56.094 56.100 -0.040 0.000 0.785 41 R CB -0.978 29.297 30.300 -0.043 0.000 0.922 41 R HN -0.272 7.990 8.270 -0.014 0.000 0.617 42 S N 1.531 117.232 115.700 0.002 0.000 2.542 42 S HA 0.737 5.379 4.470 0.050 -0.143 0.293 42 S C -2.018 172.609 174.600 0.045 0.000 1.089 42 S CA -0.974 57.246 58.200 0.033 0.000 0.961 42 S CB 4.099 67.317 63.200 0.030 0.000 1.062 42 S HN 0.422 8.728 8.310 -0.007 0.000 0.483 43 A N 3.457 126.333 122.820 0.094 0.000 2.385 43 A HA 0.533 4.883 4.320 0.051 0.000 0.290 43 A C -2.698 174.988 177.584 0.171 0.000 1.094 43 A CA -0.871 51.222 52.037 0.094 0.000 0.729 43 A CB 2.826 21.858 19.000 0.054 0.000 1.194 43 A HN 0.946 9.178 8.150 0.136 0.000 0.442 44 I N 4.407 125.049 120.570 0.120 0.000 2.530 44 I HA 0.926 5.428 4.170 0.217 -0.202 0.297 44 I C -1.139 175.052 176.117 0.123 0.000 1.011 44 I CA -1.368 60.019 61.300 0.146 0.000 1.107 44 I CB 3.363 41.423 38.000 0.099 0.000 1.285 44 I HN 0.282 8.536 8.210 0.073 0.000 0.436 45 V N 3.577 123.599 119.914 0.180 0.000 2.932 45 V HA 0.406 4.712 4.120 0.090 -0.131 0.307 45 V C -1.941 174.337 176.094 0.307 0.000 1.147 45 V CA -1.444 60.948 62.300 0.153 0.000 0.951 45 V CB 4.477 36.298 31.823 -0.004 0.000 1.031 45 V HN 0.501 8.843 8.190 0.252 0.000 0.426 46 V N 5.143 125.207 119.914 0.250 0.000 2.350 46 V HA 0.172 4.442 4.120 0.249 0.000 0.276 46 V C -1.130 175.175 176.094 0.352 0.000 1.028 46 V CA -1.002 61.450 62.300 0.254 0.000 0.860 46 V CB -0.710 31.192 31.823 0.132 0.000 0.990 46 V HN 0.631 8.809 8.190 0.159 0.107 0.453 47 Y N 4.239 124.598 120.300 0.098 0.000 2.895 47 Y HA 0.417 5.123 4.550 0.129 -0.078 0.339 47 Y C -3.159 172.836 175.900 0.158 0.000 1.363 47 Y CA -2.003 56.185 58.100 0.147 0.000 1.085 47 Y CB 1.134 39.710 38.460 0.192 0.000 1.500 47 Y HN 0.555 8.954 8.280 0.200 0.000 0.442 48 N N 2.276 121.064 118.700 0.147 0.000 2.419 48 N HA 0.118 4.786 4.740 -0.121 0.000 0.264 48 N C -1.579 173.786 175.510 -0.242 0.000 1.031 48 N CA -0.050 52.968 53.050 -0.053 0.000 0.951 48 N CB 0.951 39.475 38.487 0.062 0.000 1.101 48 N HN -0.316 8.439 8.380 0.626 0.000 0.488 49 A N 2.863 125.489 122.820 -0.323 0.000 2.605 49 A HA 0.355 4.591 4.320 -0.141 0.000 0.294 49 A C -1.760 175.729 177.584 -0.158 0.000 1.062 49 A CA -0.346 51.542 52.037 -0.249 0.000 0.682 49 A CB 2.762 21.529 19.000 -0.387 0.000 1.278 49 A HN 0.378 8.364 8.150 -0.273 0.000 0.410 50 S N 0.899 116.544 115.700 -0.092 0.000 7.433 50 S HA -0.105 4.333 4.470 -0.053 0.000 0.036 50 S C 0.323 174.897 174.600 -0.042 0.000 1.549 50 S CA 1.123 59.286 58.200 -0.062 0.000 0.912 50 S CB -0.964 62.199 63.200 -0.062 0.000 0.709 50 S HN 0.138 8.405 8.310 -0.071 0.000 0.538 51 S N 5.378 121.052 115.700 -0.043 0.000 3.009 51 S HA 0.108 4.562 4.470 -0.027 0.000 0.243 51 S C -0.908 173.669 174.600 -0.038 0.000 1.012 51 S CA 0.717 58.896 58.200 -0.035 0.000 1.113 51 S CB -1.335 61.845 63.200 -0.033 0.000 0.827 51 S HN 0.246 8.527 8.310 -0.049 0.000 0.495 52 V N -4.713 115.178 119.914 -0.038 0.000 3.023 52 V HA 0.215 4.316 4.120 -0.032 0.000 0.294 52 V C -1.523 174.568 176.094 -0.005 0.000 1.324 52 V CA -1.095 61.181 62.300 -0.040 0.000 0.979 52 V CB 2.957 34.728 31.823 -0.087 0.000 1.093 52 V HN -0.346 7.682 8.190 -0.033 0.142 0.434 53 T N 1.057 115.623 114.554 0.020 0.000 2.784 53 T HA 0.288 4.671 4.350 0.055 0.000 0.291 53 T C 0.080 174.867 174.700 0.145 0.000 0.942 53 T CA -1.869 60.270 62.100 0.065 0.000 1.161 53 T CB -0.342 68.562 68.868 0.061 0.000 0.885 53 T HN 0.306 8.549 8.240 0.005 0.000 0.534 54 P HA -0.112 4.644 4.420 0.559 0.000 0.218 54 P C 1.308 178.864 177.300 0.425 0.000 1.149 54 P CA 1.899 65.228 63.100 0.381 0.000 0.817 54 P CB 0.196 32.069 31.700 0.289 0.000 0.785 55 E N -2.546 117.822 120.200 0.281 0.000 2.333 55 E HA -0.263 4.316 4.350 0.381 0.000 0.200 55 E C 2.503 179.231 176.600 0.213 0.000 1.010 55 E CA 2.399 58.960 56.400 0.269 0.000 0.841 55 E CB -1.565 28.227 29.700 0.154 0.000 0.757 55 E HN 0.632 9.110 8.360 0.196 0.000 0.508 56 S N 1.368 117.181 115.700 0.187 0.000 2.393 56 S HA -0.409 4.123 4.470 0.104 0.000 0.235 56 S C 1.983 176.611 174.600 0.047 0.000 1.061 56 S CA 3.719 62.001 58.200 0.136 0.000 1.129 56 S CB -0.123 63.202 63.200 0.208 0.000 1.011 56 S HN -0.592 7.769 8.310 0.215 0.078 0.436 57 L N -0.763 120.440 121.223 -0.033 0.000 2.201 57 L HA -0.251 3.908 4.340 -0.302 0.000 0.212 57 L C 1.547 178.107 176.870 -0.516 0.000 1.105 57 L CA 2.538 57.150 54.840 -0.381 0.000 0.775 57 L CB -0.601 41.040 42.059 -0.697 0.000 0.913 57 L HN -0.392 7.905 8.230 0.112 0.000 0.440 58 R N -0.462 119.882 120.500 -0.259 0.000 2.117 58 R HA -0.463 3.796 4.340 -0.134 0.000 0.243 58 R C 1.642 177.907 176.300 -0.059 0.000 1.143 58 R CA 3.584 59.655 56.100 -0.048 0.000 0.968 58 R CB -0.385 30.058 30.300 0.239 0.000 0.863 58 R HN -0.062 8.093 8.270 0.036 0.137 0.444 59 K N -1.576 118.795 120.400 -0.049 0.000 2.209 59 K HA -0.283 4.137 4.320 -0.017 -0.110 0.204 59 K C 1.872 178.430 176.600 -0.069 0.000 1.048 59 K CA 2.810 59.074 56.287 -0.038 0.000 0.940 59 K CB -0.687 31.803 32.500 -0.018 0.000 0.729 59 K HN -0.542 7.578 8.250 -0.031 0.111 0.451 60 A N -0.805 121.943 122.820 -0.121 0.000 1.908 60 A HA -0.252 4.010 4.320 -0.097 0.000 0.218 60 A C 1.871 179.408 177.584 -0.078 0.000 1.181 60 A CA 2.976 54.940 52.037 -0.121 0.000 0.627 60 A CB -0.667 18.218 19.000 -0.192 0.000 0.818 60 A HN -0.266 7.640 8.150 -0.172 0.141 0.445 61 I N -1.553 118.978 120.570 -0.064 0.000 2.193 61 I HA -0.493 3.714 4.170 0.061 0.000 0.240 61 I C 1.731 177.845 176.117 -0.005 0.000 1.084 61 I CA 2.858 64.171 61.300 0.021 0.000 1.365 61 I CB -0.209 37.834 38.000 0.072 0.000 1.064 61 I HN -0.417 7.630 8.210 -0.107 0.098 0.410 62 E N -1.038 119.152 120.200 -0.017 0.000 2.204 62 E HA -0.299 4.030 4.350 -0.034 0.000 0.195 62 E C 1.399 177.962 176.600 -0.062 0.000 0.990 62 E CA 2.674 59.055 56.400 -0.031 0.000 0.821 62 E CB -0.114 29.581 29.700 -0.009 0.000 0.750 62 E HN -0.396 7.954 8.360 -0.016 0.000 0.477 63 A N -2.108 120.677 122.820 -0.058 0.000 2.067 63 A HA -0.012 4.273 4.320 -0.059 0.000 0.217 63 A C 0.937 178.472 177.584 -0.080 0.000 1.156 63 A CA 1.733 53.733 52.037 -0.062 0.000 0.683 63 A CB 0.386 19.356 19.000 -0.050 0.000 0.808 63 A HN -0.008 8.099 8.150 -0.050 0.014 0.455 64 V N -2.692 117.165 119.914 -0.095 0.000 2.825 64 V HA -0.083 3.982 4.120 -0.091 0.000 0.246 64 V C -0.267 175.682 176.094 -0.241 0.000 1.068 64 V CA 0.978 63.208 62.300 -0.117 0.000 1.088 64 V CB 1.108 32.898 31.823 -0.054 0.000 0.733 64 V HN -0.560 7.479 8.190 -0.082 0.102 0.468 65 S N -0.183 115.294 115.700 -0.371 0.000 2.440 65 S HA 0.435 4.663 4.470 -0.404 0.000 0.142 65 S C -2.536 171.843 174.600 -0.368 0.000 1.578 65 S CA -2.128 55.729 58.200 -0.572 0.000 1.260 65 S CB 0.667 62.982 63.200 -1.476 0.000 1.407 65 S HN -0.352 7.787 8.310 -0.286 0.000 0.392 66 P HA 0.075 4.467 4.420 -0.088 -0.025 0.268 66 P C 1.160 178.404 177.300 -0.094 0.000 1.205 66 P CA 0.405 63.439 63.100 -0.111 0.000 0.771 66 P CB 0.312 31.966 31.700 -0.076 0.000 0.858 67 G N 1.518 110.288 108.800 -0.050 0.000 2.196 67 G HA2 -0.402 3.553 3.960 -0.008 0.000 0.268 67 G HA3 -0.402 3.540 3.960 -0.029 0.000 0.268 67 G C -1.069 173.820 174.900 -0.018 0.000 0.975 67 G CA 0.590 45.675 45.100 -0.026 0.000 0.648 67 G HN 0.423 8.692 8.290 -0.035 0.000 0.538 68 L N -1.258 119.939 121.223 -0.043 0.000 2.488 68 L HA 0.206 4.564 4.340 0.031 0.000 0.186 68 L C -0.263 176.713 176.870 0.177 0.000 1.124 68 L CA 0.700 55.544 54.840 0.007 0.000 0.838 68 L CB 1.528 43.505 42.059 -0.135 0.000 1.107 68 L HN -0.810 7.259 8.230 -0.100 0.101 0.494 69 Y N -2.334 117.956 120.300 -0.015 0.000 2.480 69 Y HA 0.023 4.693 4.550 -0.024 -0.134 0.341 69 Y C 1.688 177.589 175.900 0.001 0.000 1.031 69 Y CA -2.032 56.060 58.100 -0.013 0.000 1.295 69 Y CB -1.141 37.311 38.460 -0.013 0.000 1.162 69 Y HN -0.627 7.636 8.280 -0.030 0.000 0.523 70 R N 5.543 126.127 120.500 0.140 0.000 3.441 70 R HA -0.145 4.240 4.340 0.076 0.000 0.225 70 R C -0.793 175.550 176.300 0.073 0.000 1.756 70 R CA -0.006 56.141 56.100 0.078 0.000 1.504 70 R CB -1.768 28.556 30.300 0.040 0.000 1.183 70 R HN 0.399 8.739 8.270 0.116 0.000 0.567 71 V N 1.856 121.834 119.914 0.106 0.000 2.485 71 V HA -0.060 4.286 4.120 0.092 -0.171 0.287 71 V C -1.403 174.752 176.094 0.101 0.000 1.022 71 V CA 0.361 62.731 62.300 0.117 0.000 1.067 71 V CB 1.010 32.934 31.823 0.170 0.000 0.967 71 V HN -0.121 8.049 8.190 0.135 0.100 0.479 72 S N 10.061 125.802 115.700 0.069 0.000 2.437 72 S HA 0.326 4.810 4.470 0.022 0.000 0.305 72 S C -1.645 172.935 174.600 -0.033 0.000 1.109 72 S CA -0.486 57.727 58.200 0.022 0.000 1.099 72 S CB 1.564 64.768 63.200 0.008 0.000 1.004 72 S HN 0.453 8.685 8.310 0.066 0.118 0.475 73 I N 4.912 125.428 120.570 -0.091 0.000 2.441 73 I HA 0.390 4.452 4.170 -0.448 -0.160 0.295 73 I C 0.649 176.639 176.117 -0.212 0.000 0.994 73 I CA -1.553 59.585 61.300 -0.269 0.000 1.144 73 I CB 2.888 40.722 38.000 -0.276 0.000 1.314 73 I HN 0.523 8.702 8.210 -0.051 0.000 0.445 74 T N 5.768 120.163 114.554 -0.265 0.000 2.987 74 T HA 0.177 4.460 4.350 -0.111 0.000 0.288 74 T C -0.242 174.368 174.700 -0.151 0.000 0.981 74 T CA -0.089 61.913 62.100 -0.162 0.000 1.031 74 T CB -1.283 67.509 68.868 -0.126 0.000 0.976 74 T HN 0.325 8.328 8.240 -0.395 0.000 0.612 75 S N 5.914 121.552 115.700 -0.102 0.000 2.671 75 S HA 0.225 4.659 4.470 -0.059 0.000 0.277 75 S C -1.131 173.445 174.600 -0.039 0.000 1.165 75 S CA -0.855 57.307 58.200 -0.064 0.000 0.822 75 S CB 1.955 65.123 63.200 -0.052 0.000 1.150 75 S HN -0.310 7.948 8.310 -0.087 0.000 0.479 76 E N -0.880 119.305 120.200 -0.026 0.000 2.934 76 E HA 0.379 4.718 4.350 -0.018 0.000 0.343 76 E C -1.874 174.718 176.600 -0.013 0.000 1.148 76 E CA -0.001 56.388 56.400 -0.020 0.000 0.803 76 E CB -0.461 29.226 29.700 -0.023 0.000 1.541 76 E HN 0.204 8.551 8.360 -0.022 0.000 0.380 77 V N 0.000 119.910 119.914 -0.007 0.000 0.000 77 V HA 0.000 4.117 4.120 -0.005 0.000 0.000 77 V CA 0.000 62.299 62.300 -0.002 0.000 0.000 77 V CB 0.000 31.824 31.823 0.002 0.000 0.000 77 V HN 0.000 8.186 8.190 -0.007 0.000 0.000