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 1py3_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALADVcRTKL PSQAQDTLAL IAKNGPYPYN RDGVVFENRE SRLPKKGNGY DATA SEQUENCE YHEFTVVTPG SNDRGTRRVV TGGYGEQYWS PDHYATFQEI DPRc 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 4 A HA 0.000 4.353 4.320 0.056 0.000 0.244 4 A C 0.000 177.631 177.584 0.078 0.000 1.274 4 A CA 0.000 52.072 52.037 0.058 0.000 0.836 4 A CB 0.000 19.033 19.000 0.055 0.000 0.831 5 L N 1.684 122.966 121.223 0.098 0.000 2.322 5 L HA 0.246 4.667 4.340 0.135 0.000 0.281 5 L C -0.289 176.656 176.870 0.126 0.000 1.014 5 L CA -0.521 54.399 54.840 0.132 0.000 0.815 5 L CB 0.867 43.034 42.059 0.181 0.000 1.247 5 L HN -0.000 8.287 8.230 0.096 0.000 0.421 6 A N 4.284 127.181 122.820 0.128 0.000 2.346 6 A HA 0.039 4.416 4.320 0.095 0.000 0.252 6 A C -1.860 175.804 177.584 0.133 0.000 1.089 6 A CA -0.153 51.953 52.037 0.115 0.000 0.797 6 A CB 2.056 21.121 19.000 0.108 0.000 1.047 6 A HN 0.291 8.520 8.150 0.132 0.000 0.494 7 D N -0.755 119.705 120.400 0.100 0.000 2.168 7 D HA 0.405 5.231 4.640 0.087 -0.133 0.246 7 D C -1.004 175.341 176.300 0.075 0.000 1.050 7 D CA -0.044 54.006 54.000 0.082 0.000 0.857 7 D CB 2.245 43.078 40.800 0.055 0.000 1.169 7 D HN -0.129 8.293 8.370 0.085 0.000 0.453 8 V N 3.200 123.152 119.914 0.063 0.000 2.760 8 V HA 0.417 4.550 4.120 0.022 0.000 0.309 8 V C -2.551 173.538 176.094 -0.009 0.000 1.077 8 V CA -2.298 60.018 62.300 0.027 0.000 0.910 8 V CB 4.306 36.145 31.823 0.027 0.000 1.008 8 V HN 0.518 8.747 8.190 0.065 0.000 0.424 9 c N 8.031 126.616 118.600 -0.026 0.000 2.637 9 c HA 0.140 4.817 4.570 -0.029 -0.124 0.418 9 c C 1.551 175.600 174.090 -0.068 0.000 1.319 9 c CA 0.115 56.421 56.329 -0.038 0.000 1.949 9 c CB -0.439 42.052 42.510 -0.032 0.000 2.639 9 c HN 0.494 8.710 8.230 -0.023 0.000 0.594 10 R N 7.765 128.227 120.500 -0.064 0.000 2.103 10 R HA -0.358 3.919 4.340 -0.104 0.000 0.242 10 R C 1.676 177.919 176.300 -0.096 0.000 1.142 10 R CA 3.471 59.521 56.100 -0.083 0.000 0.960 10 R CB -0.310 29.955 30.300 -0.058 0.000 0.858 10 R HN 0.270 8.511 8.270 -0.049 0.000 0.439 11 T N -3.693 110.818 114.554 -0.071 0.000 2.929 11 T HA -0.152 4.157 4.350 -0.069 0.000 0.271 11 T C 1.164 175.815 174.700 -0.082 0.000 1.085 11 T CA 2.631 64.690 62.100 -0.068 0.000 1.125 11 T CB -0.587 68.253 68.868 -0.047 0.000 0.874 11 T HN -0.345 7.855 8.240 -0.058 0.006 0.494 12 K N -0.583 119.761 120.400 -0.093 0.000 2.400 12 K HA 0.005 4.275 4.320 -0.082 0.000 0.194 12 K C 0.380 176.882 176.600 -0.163 0.000 1.033 12 K CA -0.248 55.979 56.287 -0.101 0.000 1.021 12 K CB 0.215 32.670 32.500 -0.075 0.000 0.808 12 K HN -0.566 7.501 8.250 -0.089 0.129 0.505 13 L N 1.131 122.211 121.223 -0.238 0.000 2.473 13 L HA -0.018 4.024 4.340 -0.497 0.000 0.268 13 L C -1.765 174.931 176.870 -0.290 0.000 1.215 13 L CA -1.344 53.257 54.840 -0.398 0.000 0.823 13 L CB -0.990 40.770 42.059 -0.499 0.000 1.099 13 L HN -0.943 7.157 8.230 -0.216 0.000 0.483 14 P HA 0.041 4.394 4.420 -0.112 0.000 0.266 14 P C 0.177 177.398 177.300 -0.131 0.000 1.193 14 P CA -0.052 62.948 63.100 -0.166 0.000 0.770 14 P CB 0.747 32.378 31.700 -0.115 0.000 0.836 15 S N 2.725 118.385 115.700 -0.068 0.000 2.387 15 S HA -0.476 3.961 4.470 -0.055 0.000 0.230 15 S C 1.952 176.536 174.600 -0.027 0.000 1.035 15 S CA 3.186 61.359 58.200 -0.045 0.000 1.014 15 S CB 0.050 63.236 63.200 -0.023 0.000 0.836 15 S HN 0.297 8.576 8.310 -0.052 0.000 0.466 16 Q N 2.304 122.102 119.800 -0.003 0.000 2.167 16 Q HA -0.182 4.183 4.340 0.041 0.000 0.202 16 Q C 1.956 177.984 176.000 0.046 0.000 0.970 16 Q CA 3.278 59.105 55.803 0.040 0.000 0.855 16 Q CB -0.895 27.890 28.738 0.078 0.000 0.911 16 Q HN 0.069 8.319 8.270 -0.003 0.019 0.438 17 A N -0.126 122.688 122.820 -0.010 0.000 1.898 17 A HA -0.292 4.088 4.320 0.100 0.000 0.216 17 A C 2.114 179.679 177.584 -0.032 0.000 1.181 17 A CA 2.934 54.956 52.037 -0.024 0.000 0.620 17 A CB -0.897 17.915 19.000 -0.313 0.000 0.819 17 A HN -0.484 7.630 8.150 -0.061 0.000 0.442 18 Q N -1.440 118.317 119.800 -0.071 0.000 2.124 18 Q HA -0.428 3.877 4.340 -0.059 0.000 0.202 18 Q C 2.492 178.481 176.000 -0.019 0.000 0.977 18 Q CA 3.240 59.010 55.803 -0.054 0.000 0.850 18 Q CB -0.200 28.498 28.738 -0.065 0.000 0.901 18 Q HN -0.533 7.682 8.270 -0.093 0.000 0.429 19 D N -0.645 119.755 120.400 -0.001 0.000 2.123 19 D HA -0.228 4.414 4.640 0.003 0.000 0.196 19 D C 2.519 178.841 176.300 0.037 0.000 0.992 19 D CA 3.410 57.419 54.000 0.016 0.000 0.833 19 D CB -0.501 40.318 40.800 0.031 0.000 0.954 19 D HN -0.288 8.081 8.370 -0.003 0.000 0.455 20 T N 2.747 117.342 114.554 0.069 0.000 2.746 20 T HA -0.316 4.114 4.350 0.132 0.000 0.267 20 T C 1.697 176.419 174.700 0.035 0.000 1.039 20 T CA 5.118 67.279 62.100 0.102 0.000 1.142 20 T CB -0.013 68.954 68.868 0.165 0.000 0.866 20 T HN -0.650 7.553 8.240 0.072 0.080 0.444 21 L N -0.058 121.172 121.223 0.012 0.000 2.042 21 L HA -0.383 3.928 4.340 -0.047 0.000 0.210 21 L C 1.921 178.767 176.870 -0.040 0.000 1.076 21 L CA 3.165 57.990 54.840 -0.026 0.000 0.749 21 L CB -0.744 41.302 42.059 -0.022 0.000 0.893 21 L HN -0.341 7.900 8.230 0.019 0.000 0.432 22 A N -0.852 121.952 122.820 -0.027 0.000 1.902 22 A HA -0.313 3.984 4.320 -0.038 0.000 0.217 22 A C 2.201 179.758 177.584 -0.045 0.000 1.181 22 A CA 3.014 55.031 52.037 -0.034 0.000 0.623 22 A CB -0.821 18.163 19.000 -0.028 0.000 0.818 22 A HN -0.350 7.789 8.150 -0.018 0.000 0.443 23 L N -1.973 119.231 121.223 -0.031 0.000 2.093 23 L HA -0.341 3.935 4.340 -0.107 0.000 0.208 23 L C 2.394 179.227 176.870 -0.062 0.000 1.085 23 L CA 2.829 57.632 54.840 -0.062 0.000 0.755 23 L CB -0.053 42.009 42.059 0.004 0.000 0.904 23 L HN -0.596 7.630 8.230 -0.006 0.000 0.435 24 I N -0.543 120.006 120.570 -0.034 0.000 2.163 24 I HA -0.439 3.718 4.170 -0.022 0.000 0.243 24 I C 2.773 178.840 176.117 -0.083 0.000 1.085 24 I CA 3.779 65.003 61.300 -0.128 0.000 1.347 24 I CB -0.213 37.549 38.000 -0.396 0.000 1.044 24 I HN -0.151 8.029 8.210 -0.049 0.000 0.408 25 A N -0.744 122.030 122.820 -0.076 0.000 2.019 25 A HA -0.210 4.079 4.320 -0.051 0.000 0.219 25 A C 1.067 178.619 177.584 -0.053 0.000 1.164 25 A CA 2.717 54.721 52.037 -0.056 0.000 0.644 25 A CB -0.590 18.382 19.000 -0.047 0.000 0.805 25 A HN -0.343 7.762 8.150 -0.076 0.000 0.449 26 K N -3.571 116.785 120.400 -0.072 0.000 2.426 26 K HA -0.058 4.222 4.320 -0.067 0.000 0.193 26 K C -0.640 175.898 176.600 -0.103 0.000 1.028 26 K CA -0.224 56.011 56.287 -0.085 0.000 1.047 26 K CB 0.104 32.541 32.500 -0.107 0.000 0.821 26 K HN -0.428 7.653 8.250 -0.081 0.120 0.513 27 N N -3.390 115.255 118.700 -0.091 0.000 2.758 27 N HA -0.413 4.363 4.740 0.059 0.000 0.248 27 N C -0.866 174.469 175.510 -0.292 0.000 1.076 27 N CA 0.946 53.960 53.050 -0.060 0.000 0.696 27 N CB -1.700 36.788 38.487 0.002 0.000 0.979 27 N HN -0.419 7.747 8.380 -0.065 0.175 0.550 28 G N -0.934 107.465 108.800 -0.669 0.000 2.568 28 G HA2 -0.291 2.831 3.960 -1.397 0.000 0.222 28 G HA3 -0.291 2.963 3.960 -1.177 0.000 0.222 28 G C -3.001 171.643 174.900 -0.427 0.000 1.321 28 G CA -0.674 43.806 45.100 -1.034 0.000 0.893 28 G HN -0.133 7.822 8.290 -0.560 0.000 0.569 29 P HA 0.025 4.278 4.420 -0.277 0.000 0.269 29 P C -1.619 175.495 177.300 -0.311 0.000 1.209 29 P CA 0.452 63.383 63.100 -0.280 0.000 0.776 29 P CB 0.359 31.992 31.700 -0.111 0.000 0.876 30 Y N 1.006 121.335 120.300 0.048 0.000 2.352 30 Y HA 0.180 4.769 4.550 0.065 0.000 0.326 30 Y C -0.255 175.641 175.900 -0.006 0.000 1.166 30 Y CA -2.668 55.472 58.100 0.068 0.000 1.182 30 Y CB 0.285 38.844 38.460 0.165 0.000 1.216 30 Y HN -0.049 8.267 8.280 0.061 0.000 0.474 31 P HA -0.084 4.223 4.420 -0.187 0.000 0.229 31 P C -1.554 175.501 177.300 -0.408 0.000 1.160 31 P CA 0.856 63.805 63.100 -0.253 0.000 0.777 31 P CB 0.504 31.923 31.700 -0.468 0.000 0.814 32 Y N -2.092 118.295 120.300 0.145 0.000 2.446 32 Y HA 0.160 4.757 4.550 0.078 0.000 0.345 32 Y C 0.999 176.948 175.900 0.081 0.000 0.984 32 Y CA -1.088 57.068 58.100 0.093 0.000 1.058 32 Y CB 2.078 40.580 38.460 0.071 0.000 1.220 32 Y HN -0.716 7.847 8.280 0.198 -0.165 0.455 33 N N 2.066 120.897 118.700 0.220 0.000 2.289 33 N HA -0.204 4.610 4.740 0.123 0.000 0.184 33 N C 0.571 176.139 175.510 0.097 0.000 1.016 33 N CA 2.655 55.785 53.050 0.132 0.000 0.872 33 N CB -0.010 38.537 38.487 0.100 0.000 0.973 33 N HN 0.514 9.035 8.380 0.234 0.000 0.433 34 R N -3.020 117.538 120.500 0.098 0.000 2.310 34 R HA 0.117 4.464 4.340 0.011 0.000 0.202 34 R C -1.091 175.175 176.300 -0.056 0.000 0.933 34 R CA -0.304 55.808 56.100 0.021 0.000 1.054 34 R CB -0.185 30.122 30.300 0.013 0.000 0.985 34 R HN -0.260 8.072 8.270 0.142 0.023 0.489 35 D N -0.395 119.988 120.400 -0.029 0.000 2.434 35 D HA -0.222 4.228 4.640 -0.317 0.000 0.252 35 D C 0.839 176.860 176.300 -0.466 0.000 1.185 35 D CA 1.702 55.557 54.000 -0.241 0.000 0.886 35 D CB -0.594 40.153 40.800 -0.089 0.000 1.148 35 D HN -0.837 7.428 8.370 0.081 0.154 0.483 36 G N 3.763 111.998 108.800 -0.940 0.000 2.157 36 G HA2 -0.337 2.900 3.960 -1.206 0.000 0.239 36 G HA3 -0.337 3.354 3.960 -0.450 0.000 0.239 36 G C -0.381 174.381 174.900 -0.230 0.000 0.982 36 G CA -0.041 44.616 45.100 -0.738 0.000 0.650 36 G HN 0.762 8.273 8.290 -1.299 0.000 0.527 37 V N -1.750 118.053 119.914 -0.186 0.000 2.924 37 V HA 0.114 4.251 4.120 0.028 0.000 0.305 37 V C -0.703 175.395 176.094 0.007 0.000 1.073 37 V CA 0.204 62.487 62.300 -0.029 0.000 1.098 37 V CB 1.136 32.939 31.823 -0.033 0.000 1.000 37 V HN -0.796 7.238 8.190 -0.261 0.000 0.484 38 V N 3.233 123.141 119.914 -0.009 0.000 2.763 38 V HA -0.156 3.861 4.120 -0.432 -0.156 0.306 38 V C -0.021 176.040 176.094 -0.055 0.000 1.059 38 V CA 2.081 64.274 62.300 -0.178 0.000 1.138 38 V CB -0.285 31.436 31.823 -0.170 0.000 0.940 38 V HN -0.040 8.158 8.190 0.013 0.000 0.489 39 F N 8.346 128.169 119.950 -0.210 0.000 2.402 39 F HA 0.199 4.584 4.527 -0.236 0.000 0.355 39 F C -0.820 174.898 175.800 -0.137 0.000 1.123 39 F CA -1.195 56.680 58.000 -0.210 0.000 1.021 39 F CB 2.429 41.275 39.000 -0.257 0.000 1.160 39 F HN 0.120 8.320 8.300 0.027 0.116 0.451 40 E N 6.157 125.942 120.200 -0.693 0.000 2.481 40 E HA -0.221 3.945 4.350 -0.306 0.000 0.195 40 E C -0.601 175.606 176.600 -0.654 0.000 1.047 40 E CA 0.669 56.762 56.400 -0.511 0.000 0.867 40 E CB 0.224 29.721 29.700 -0.338 0.000 0.858 40 E HN 0.346 8.299 8.360 -0.678 0.000 0.513 41 N N -1.800 116.089 118.700 -1.351 0.000 2.738 41 N HA -0.226 3.845 4.740 -1.115 0.000 0.249 41 N C 0.476 175.723 175.510 -0.437 0.000 1.047 41 N CA 0.399 52.914 53.050 -0.891 0.000 0.707 41 N CB -0.970 37.246 38.487 -0.451 0.000 0.937 41 N HN -0.162 6.713 8.380 -2.446 0.038 0.545 42 R N -1.817 118.428 120.500 -0.425 0.000 2.189 42 R HA -0.165 4.055 4.340 -0.200 0.000 0.218 42 R C 0.715 176.941 176.300 -0.123 0.000 1.074 42 R CA 2.029 57.996 56.100 -0.221 0.000 0.991 42 R CB -0.265 29.924 30.300 -0.186 0.000 0.883 42 R HN 0.337 8.274 8.270 -0.555 0.000 0.457 43 E N -2.569 117.581 120.200 -0.084 0.000 2.479 43 E HA 0.043 4.379 4.350 -0.024 0.000 0.193 43 E C -1.140 175.448 176.600 -0.021 0.000 1.049 43 E CA -0.469 55.919 56.400 -0.019 0.000 0.870 43 E CB -0.787 28.938 29.700 0.041 0.000 0.944 43 E HN -0.169 8.119 8.360 -0.091 0.018 0.492 44 S N -2.546 113.117 115.700 -0.061 0.000 3.587 44 S HA -0.380 4.038 4.470 -0.087 0.000 0.337 44 S C -0.033 174.542 174.600 -0.042 0.000 1.119 44 S CA 0.888 59.051 58.200 -0.061 0.000 0.976 44 S CB -1.075 62.098 63.200 -0.044 0.000 0.922 44 S HN -0.336 7.752 8.310 -0.099 0.162 0.503 45 R N -2.135 118.356 120.500 -0.016 0.000 2.115 45 R HA -0.151 4.211 4.340 0.037 0.000 0.226 45 R C 0.403 176.616 176.300 -0.144 0.000 1.100 45 R CA 1.573 57.684 56.100 0.018 0.000 0.980 45 R CB 0.569 31.009 30.300 0.233 0.000 0.875 45 R HN -0.226 8.083 8.270 0.009 -0.034 0.445 46 L N -0.767 120.246 121.223 -0.350 0.000 2.387 46 L HA 0.352 4.389 4.340 -0.505 0.000 0.266 46 L C -2.109 174.636 176.870 -0.208 0.000 1.059 46 L CA -3.096 51.442 54.840 -0.504 0.000 0.801 46 L CB -0.422 41.018 42.059 -1.031 0.000 1.223 46 L HN -0.689 7.612 8.230 -0.339 -0.274 0.456 47 P HA -0.101 4.312 4.420 -0.011 0.000 0.265 47 P C -1.100 176.217 177.300 0.028 0.000 1.193 47 P CA 0.126 63.232 63.100 0.010 0.000 0.765 47 P CB 0.330 32.070 31.700 0.065 0.000 0.823 48 K N 4.803 125.189 120.400 -0.023 0.000 2.379 48 K HA -0.081 4.232 4.320 -0.011 0.000 0.284 48 K C -0.791 175.743 176.600 -0.110 0.000 1.044 48 K CA 1.096 57.359 56.287 -0.039 0.000 0.974 48 K CB 0.205 32.678 32.500 -0.046 0.000 0.962 48 K HN 0.151 8.383 8.250 -0.030 0.000 0.474 49 K N 2.523 122.836 120.400 -0.145 0.000 2.430 49 K HA 0.193 4.336 4.320 -0.294 0.000 0.268 49 K C 0.177 176.683 176.600 -0.157 0.000 1.043 49 K CA -1.163 54.937 56.287 -0.312 0.000 0.899 49 K CB 1.909 33.869 32.500 -0.901 0.000 1.472 49 K HN 0.093 8.302 8.250 -0.069 0.000 0.451 50 G N -0.254 108.475 108.800 -0.119 0.000 2.621 50 G HA2 0.064 4.000 3.960 -0.040 0.000 0.271 50 G HA3 0.064 4.017 3.960 -0.011 0.000 0.271 50 G C -1.166 173.730 174.900 -0.007 0.000 1.236 50 G CA -0.781 44.298 45.100 -0.035 0.000 0.958 50 G HN 0.020 8.225 8.290 -0.143 0.000 0.512 51 N N -1.879 116.816 118.700 -0.009 0.000 2.492 51 N HA -0.175 4.549 4.740 -0.026 0.000 0.260 51 N C 1.060 176.567 175.510 -0.006 0.000 1.215 51 N CA 1.121 54.161 53.050 -0.016 0.000 0.923 51 N CB 0.348 38.820 38.487 -0.025 0.000 1.092 51 N HN -0.076 8.298 8.380 -0.010 0.000 0.448 52 G N 2.652 111.429 108.800 -0.038 0.000 2.155 52 G HA2 -0.422 3.442 3.960 -0.160 0.000 0.257 52 G HA3 -0.422 3.520 3.960 -0.029 0.000 0.257 52 G C -0.421 174.431 174.900 -0.081 0.000 0.983 52 G CA 0.775 45.829 45.100 -0.077 0.000 0.676 52 G HN 0.291 8.547 8.290 -0.056 0.000 0.528 53 Y N 0.543 120.720 120.300 -0.205 0.000 2.242 53 Y HA -0.366 4.049 4.550 -0.224 0.000 0.291 53 Y C -0.947 174.740 175.900 -0.355 0.000 1.137 53 Y CA 3.315 61.225 58.100 -0.316 0.000 1.181 53 Y CB 0.893 39.046 38.460 -0.511 0.000 0.989 53 Y HN -0.888 7.385 8.280 0.056 0.041 0.527 54 Y N -5.899 114.442 120.300 0.068 0.000 2.446 54 Y HA 0.823 5.715 4.550 0.176 -0.236 0.338 54 Y C -0.222 175.546 175.900 -0.219 0.000 1.055 54 Y CA -2.156 55.995 58.100 0.084 0.000 1.101 54 Y CB 2.686 41.290 38.460 0.240 0.000 1.221 54 Y HN -0.522 7.797 8.280 0.065 0.000 0.460 55 H N 0.594 119.844 119.070 0.300 0.000 2.821 55 H HA 0.701 5.446 4.556 0.071 -0.146 0.373 55 H C -1.142 174.200 175.328 0.022 0.000 1.165 55 H CA -1.422 54.684 56.048 0.097 0.000 1.154 55 H CB 4.395 34.159 29.762 0.003 0.000 1.765 55 H HN 0.259 8.826 8.280 0.479 0.000 0.549 56 E N -0.920 119.199 120.200 -0.135 0.000 2.207 56 E HA 0.842 5.378 4.350 0.041 -0.161 0.270 56 E C -1.673 174.559 176.600 -0.613 0.000 0.927 56 E CA -2.080 54.222 56.400 -0.164 0.000 0.799 56 E CB 2.640 32.321 29.700 -0.032 0.000 1.172 56 E HN 0.354 8.607 8.360 -0.179 0.000 0.404 57 F N -0.502 119.475 119.950 0.044 0.000 2.569 57 F HA 0.351 4.971 4.527 -0.036 -0.115 0.312 57 F C -0.354 175.471 175.800 0.041 0.000 1.109 57 F CA -1.485 56.520 58.000 0.009 0.000 0.919 57 F CB 4.038 43.039 39.000 0.001 0.000 1.211 57 F HN 0.649 9.078 8.300 0.216 0.000 0.446 58 T N 5.072 119.745 114.554 0.198 0.000 2.884 58 T HA 0.118 4.477 4.350 0.015 0.000 0.298 58 T C -0.236 174.597 174.700 0.221 0.000 0.998 58 T CA 1.083 63.253 62.100 0.117 0.000 1.124 58 T CB 0.378 69.255 68.868 0.015 0.000 0.931 58 T HN 0.416 9.126 8.240 0.213 -0.342 0.531 59 V N 8.125 128.138 119.914 0.166 0.000 2.350 59 V HA 0.073 4.333 4.120 0.234 0.000 0.276 59 V C -0.124 176.076 176.094 0.176 0.000 1.028 59 V CA -1.548 60.882 62.300 0.216 0.000 0.860 59 V CB 0.673 32.678 31.823 0.304 0.000 0.990 59 V HN 0.011 8.258 8.190 0.096 0.000 0.453 60 V N 8.261 128.304 119.914 0.215 0.000 2.720 60 V HA -0.239 4.027 4.120 0.242 0.000 0.307 60 V C -0.372 175.804 176.094 0.136 0.000 1.071 60 V CA 1.596 64.020 62.300 0.206 0.000 1.199 60 V CB 0.023 31.966 31.823 0.199 0.000 0.900 60 V HN 0.565 8.893 8.190 0.229 0.000 0.494 61 T N 10.056 124.674 114.554 0.106 0.000 2.791 61 T HA 0.387 4.786 4.350 0.082 0.000 0.288 61 T C -1.045 173.698 174.700 0.072 0.000 0.999 61 T CA -2.188 59.958 62.100 0.077 0.000 0.952 61 T CB 0.806 69.701 68.868 0.045 0.000 0.938 61 T HN 0.421 8.725 8.240 0.106 0.000 0.444 62 P HA -0.030 4.426 4.420 0.059 0.000 0.213 62 P C 0.570 177.895 177.300 0.042 0.000 1.170 62 P CA 0.850 63.982 63.100 0.053 0.000 0.893 62 P CB 0.279 32.006 31.700 0.044 0.000 0.784 63 G N -2.287 106.535 108.800 0.036 0.000 2.857 63 G HA2 -0.225 3.749 3.960 0.023 0.000 0.226 63 G HA3 -0.225 3.750 3.960 0.025 0.000 0.226 63 G C -0.083 174.829 174.900 0.021 0.000 1.100 63 G CA 0.751 45.866 45.100 0.026 0.000 0.744 63 G HN 0.292 8.605 8.290 0.037 0.000 0.642 64 S N -0.652 115.063 115.700 0.024 0.000 2.738 64 S HA 0.131 4.609 4.470 0.013 0.000 0.284 64 S C -1.102 173.515 174.600 0.029 0.000 1.146 64 S CA -1.257 56.955 58.200 0.019 0.000 0.997 64 S CB 1.656 64.862 63.200 0.011 0.000 1.081 64 S HN -0.658 7.631 8.310 0.030 0.039 0.553 65 N N -0.828 117.887 118.700 0.025 0.000 2.460 65 N HA 0.001 4.767 4.740 0.045 0.000 0.193 65 N C -0.233 175.302 175.510 0.042 0.000 1.080 65 N CA 0.131 53.202 53.050 0.036 0.000 0.869 65 N CB 0.483 38.987 38.487 0.028 0.000 1.201 65 N HN 0.014 8.405 8.380 0.018 0.000 0.457 66 D N 1.154 121.567 120.400 0.022 0.000 2.356 66 D HA -0.057 4.597 4.640 0.023 0.000 0.258 66 D C 0.378 176.670 176.300 -0.014 0.000 1.279 66 D CA -0.688 53.317 54.000 0.009 0.000 1.016 66 D CB 0.611 41.405 40.800 -0.009 0.000 1.107 66 D HN -0.332 8.046 8.370 0.013 0.000 0.544 67 R N -1.803 118.643 120.500 -0.091 0.000 2.120 67 R HA -0.228 3.916 4.340 -0.327 0.000 0.234 67 R C 0.656 176.857 176.300 -0.166 0.000 1.123 67 R CA 1.526 57.475 56.100 -0.252 0.000 0.975 67 R CB 0.465 30.535 30.300 -0.383 0.000 0.866 67 R HN 0.276 8.496 8.270 -0.083 0.000 0.446 68 G N -3.509 105.235 108.800 -0.093 0.000 2.615 68 G HA2 -0.257 3.673 3.960 -0.049 0.000 0.218 68 G HA3 -0.257 3.667 3.960 -0.060 0.000 0.218 68 G C -0.552 174.296 174.900 -0.087 0.000 1.339 68 G CA -0.377 44.682 45.100 -0.068 0.000 0.884 68 G HN -0.424 8.217 8.290 -0.076 -0.397 0.559 69 T N -2.161 112.328 114.554 -0.108 0.000 3.040 69 T HA 0.103 4.386 4.350 -0.111 0.000 0.266 69 T C -0.343 174.163 174.700 -0.324 0.000 1.005 69 T CA -0.738 61.265 62.100 -0.162 0.000 0.906 69 T CB 0.785 69.576 68.868 -0.129 0.000 1.082 69 T HN 0.185 8.365 8.240 -0.100 0.000 0.531 70 R N 1.971 122.321 120.500 -0.251 0.000 2.297 70 R HA 0.556 4.762 4.340 -0.487 -0.158 0.308 70 R C -1.105 175.059 176.300 -0.227 0.000 1.029 70 R CA -0.016 55.908 56.100 -0.293 0.000 0.929 70 R CB 1.265 31.528 30.300 -0.063 0.000 1.046 70 R HN -0.159 8.009 8.270 -0.170 0.000 0.461 71 R N 2.152 122.467 120.500 -0.309 0.000 2.740 71 R HA 0.910 5.414 4.340 -0.015 -0.173 0.273 71 R C -2.016 174.347 176.300 0.105 0.000 0.998 71 R CA -2.431 53.601 56.100 -0.114 0.000 0.900 71 R CB 4.311 34.454 30.300 -0.262 0.000 1.223 71 R HN 0.694 8.658 8.270 -0.511 0.000 0.466 72 V N 1.936 122.007 119.914 0.262 0.000 2.513 72 V HA 0.758 5.298 4.120 0.381 -0.191 0.299 72 V C -1.544 174.774 176.094 0.372 0.000 1.035 72 V CA -1.881 60.632 62.300 0.355 0.000 0.889 72 V CB 2.635 34.661 31.823 0.339 0.000 0.988 72 V HN 0.531 8.886 8.190 0.274 0.000 0.440 73 V N 7.161 127.294 119.914 0.366 0.000 2.417 73 V HA 0.766 5.291 4.120 0.325 -0.210 0.291 73 V C -0.280 176.092 176.094 0.464 0.000 1.024 73 V CA -1.934 60.562 62.300 0.327 0.000 0.861 73 V CB 2.276 34.123 31.823 0.039 0.000 0.985 73 V HN 0.386 8.816 8.190 0.400 0.000 0.436 74 T N 3.767 118.623 114.554 0.504 0.000 2.925 74 T HA 0.854 5.632 4.350 0.385 -0.196 0.285 74 T C -0.204 174.799 174.700 0.505 0.000 1.021 74 T CA -2.778 59.587 62.100 0.441 0.000 1.042 74 T CB 2.636 71.709 68.868 0.342 0.000 1.037 74 T HN 0.306 8.869 8.240 0.539 0.000 0.481 75 G N -0.016 109.017 108.800 0.388 0.000 2.521 75 G HA2 0.263 4.356 3.960 -0.016 0.000 0.323 75 G HA3 0.263 4.491 3.960 0.258 -0.113 0.323 75 G C 0.463 175.178 174.900 -0.309 0.000 1.211 75 G CA -1.789 43.365 45.100 0.090 0.000 0.979 75 G HN 0.014 8.512 8.290 0.346 0.000 0.490 76 G N -1.855 106.287 108.800 -1.097 0.000 2.509 76 G HA2 -0.173 3.401 3.960 -0.642 0.000 0.218 76 G HA3 -0.173 2.968 3.960 -1.365 0.000 0.218 76 G C -0.060 174.410 174.900 -0.717 0.000 1.124 76 G CA 1.779 46.297 45.100 -0.970 0.000 0.776 76 G HN 0.416 7.397 8.290 -2.182 0.000 0.547 77 Y N -0.387 119.796 120.300 -0.195 0.000 2.636 77 Y HA 0.212 4.729 4.550 -0.055 0.000 0.260 77 Y C -0.180 175.709 175.900 -0.018 0.000 1.177 77 Y CA -1.198 56.871 58.100 -0.051 0.000 1.209 77 Y CB -0.463 38.010 38.460 0.022 0.000 1.166 77 Y HN -0.426 8.031 8.280 -0.082 -0.226 0.531 78 G N -1.060 107.777 108.800 0.063 0.000 2.132 78 G HA2 -0.393 3.589 3.960 0.036 0.000 0.234 78 G HA3 -0.393 3.599 3.960 0.053 0.000 0.234 78 G C -0.796 174.144 174.900 0.067 0.000 0.989 78 G CA -0.150 44.984 45.100 0.057 0.000 0.676 78 G HN -0.409 7.816 8.290 -0.007 0.061 0.522 79 E N -0.735 119.530 120.200 0.108 0.000 2.413 79 E HA -0.147 4.194 4.350 -0.015 0.000 0.263 79 E C -1.027 175.574 176.600 0.001 0.000 1.015 79 E CA 0.777 57.205 56.400 0.048 0.000 0.916 79 E CB 0.465 30.279 29.700 0.189 0.000 0.947 79 E HN -0.018 8.432 8.360 0.150 0.000 0.440 80 Q N 1.333 121.024 119.800 -0.180 0.000 2.356 80 Q HA 0.739 5.275 4.340 0.079 -0.149 0.270 80 Q C -0.846 174.989 176.000 -0.275 0.000 1.058 80 Q CA -0.952 54.801 55.803 -0.082 0.000 0.802 80 Q CB 4.017 32.747 28.738 -0.014 0.000 1.303 80 Q HN 0.442 8.556 8.270 -0.261 0.000 0.444 81 Y N 0.820 121.247 120.300 0.212 0.000 2.462 81 Y HA 0.605 5.468 4.550 0.260 -0.157 0.346 81 Y C -1.393 174.738 175.900 0.385 0.000 0.976 81 Y CA -1.998 56.260 58.100 0.264 0.000 1.044 81 Y CB 4.048 42.610 38.460 0.170 0.000 1.230 81 Y HN 0.692 9.186 8.280 0.356 0.000 0.455 82 W N 3.559 125.049 121.300 0.318 0.000 2.478 82 W HA 0.426 5.179 4.660 0.155 0.000 0.318 82 W C -2.140 174.470 176.519 0.150 0.000 1.062 82 W CA -1.773 55.684 57.345 0.188 0.000 1.210 82 W CB 2.914 32.440 29.460 0.110 0.000 1.325 82 W HN 0.726 9.300 8.180 0.657 0.000 0.496 83 S N 6.160 121.491 115.700 -0.615 0.000 2.707 83 S HA 0.776 4.801 4.470 -0.957 -0.129 0.303 83 S C -1.516 172.275 174.600 -1.348 0.000 1.132 83 S CA -4.308 53.289 58.200 -1.005 0.000 1.046 83 S CB 1.970 64.589 63.200 -0.969 0.000 1.004 83 S HN 0.203 8.218 8.310 -0.492 0.000 0.483 84 P HA 0.165 3.942 4.420 -1.072 0.000 0.240 84 P C -1.388 175.607 177.300 -0.507 0.000 1.190 84 P CA 0.532 63.089 63.100 -0.904 0.000 0.781 84 P CB 0.510 31.908 31.700 -0.503 0.000 0.931 85 D N -5.509 114.590 120.400 -0.503 0.000 2.895 85 D HA 0.044 4.532 4.640 -0.254 0.000 0.350 85 D C -0.353 175.763 176.300 -0.307 0.000 1.389 85 D CA -1.327 52.480 54.000 -0.323 0.000 0.812 85 D CB -0.222 40.431 40.800 -0.245 0.000 1.164 85 D HN -0.872 7.071 8.370 -0.612 0.060 0.455 86 H N 0.828 119.532 119.070 -0.611 0.000 2.756 86 H HA -0.438 3.407 4.556 -1.185 0.000 0.315 86 H C -1.620 173.307 175.328 -0.669 0.000 1.210 86 H CA 1.879 57.453 56.048 -0.790 0.000 1.150 86 H CB -2.378 27.123 29.762 -0.434 0.000 1.463 86 H HN 0.196 8.125 8.280 -0.584 0.000 0.427 87 Y N -9.819 110.239 120.300 -0.402 0.000 4.912 87 Y HA -0.410 3.474 4.550 -1.111 0.000 0.252 87 Y C -1.078 174.610 175.900 -0.352 0.000 0.965 87 Y CA 0.897 58.689 58.100 -0.514 0.000 1.978 87 Y CB -3.130 35.320 38.460 -0.017 0.000 1.477 87 Y HN -0.123 7.651 8.280 -0.843 0.000 0.606 88 A N -1.561 121.132 122.820 -0.211 0.000 1.970 88 A HA 0.027 4.332 4.320 -0.025 0.000 0.216 88 A C 0.203 177.692 177.584 -0.159 0.000 1.170 88 A CA 1.061 53.027 52.037 -0.118 0.000 0.645 88 A CB 0.935 19.875 19.000 -0.101 0.000 0.816 88 A HN -0.524 7.534 8.150 -0.263 -0.066 0.447 89 T N -0.112 114.245 114.554 -0.328 0.000 2.861 89 T HA 0.263 4.554 4.350 -0.098 0.000 0.287 89 T C -2.014 172.418 174.700 -0.446 0.000 1.003 89 T CA -0.237 61.718 62.100 -0.241 0.000 0.977 89 T CB 2.091 70.854 68.868 -0.175 0.000 0.996 89 T HN -0.393 7.841 8.240 -0.446 -0.262 0.448 90 F N 3.305 123.238 119.950 -0.028 0.000 2.551 90 F HA 0.592 5.320 4.527 -0.027 -0.218 0.316 90 F C -1.421 174.446 175.800 0.112 0.000 1.089 90 F CA -1.362 56.644 58.000 0.009 0.000 0.915 90 F CB 4.288 43.274 39.000 -0.023 0.000 1.186 90 F HN 0.253 8.649 8.300 0.160 0.000 0.456 91 Q N -0.124 119.924 119.800 0.414 0.000 2.365 91 Q HA 0.536 5.186 4.340 0.318 -0.119 0.269 91 Q C -0.668 175.585 176.000 0.421 0.000 1.061 91 Q CA -1.715 54.314 55.803 0.377 0.000 0.816 91 Q CB 4.421 33.373 28.738 0.356 0.000 1.325 91 Q HN 0.516 9.046 8.270 0.434 0.000 0.446 92 E N 2.602 122.987 120.200 0.308 0.000 2.344 92 E HA 0.011 4.384 4.350 0.039 0.000 0.270 92 E C -0.516 176.125 176.600 0.069 0.000 1.021 92 E CA 0.464 56.943 56.400 0.132 0.000 0.887 92 E CB 1.074 30.824 29.700 0.083 0.000 0.997 92 E HN 0.262 8.786 8.360 0.273 0.000 0.429 93 I N 4.967 125.531 120.570 -0.010 0.000 2.331 93 I HA 0.182 4.547 4.170 0.020 -0.183 0.292 93 I C -0.898 175.198 176.117 -0.034 0.000 0.998 93 I CA -0.370 60.929 61.300 -0.001 0.000 1.267 93 I CB 1.195 39.200 38.000 0.009 0.000 1.386 93 I HN -0.079 8.072 8.210 -0.100 0.000 0.476 94 D N 8.300 128.688 120.400 -0.020 0.000 2.396 94 D HA 0.367 4.994 4.640 -0.022 0.000 0.225 94 D C -0.859 175.426 176.300 -0.025 0.000 1.121 94 D CA -3.438 50.551 54.000 -0.019 0.000 0.853 94 D CB 2.245 43.040 40.800 -0.008 0.000 1.043 94 D HN 0.021 8.382 8.370 -0.015 0.000 0.500 95 P HA 0.053 4.456 4.420 -0.029 0.000 0.229 95 P C 0.559 177.847 177.300 -0.021 0.000 1.160 95 P CA 0.915 64.000 63.100 -0.025 0.000 0.777 95 P CB 0.384 32.071 31.700 -0.022 0.000 0.814 96 R N -1.180 119.310 120.500 -0.016 0.000 2.404 96 R HA 0.044 4.376 4.340 -0.013 0.000 0.236 96 R C -0.813 175.479 176.300 -0.014 0.000 1.044 96 R CA -1.026 55.066 56.100 -0.013 0.000 1.133 96 R CB -2.184 28.111 30.300 -0.009 0.000 1.142 96 R HN -0.157 8.346 8.270 -0.015 -0.242 0.512 97 c N 0.000 118.589 118.600 -0.019 0.000 2.653 97 c HA 0.000 4.560 4.570 -0.016 0.000 0.325 97 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 97 c CB 0.000 42.498 42.510 -0.019 0.000 2.134 97 c HN 0.000 8.165 8.230 -0.022 0.052 0.568