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 2k22_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTVRYYATL RPITKKKEET FNGISKISEL LERLKVEYGS EFTKQMYDGN DATA SEQUENCE NLFKNVIILV NGNNITSMKG LDTEIKDDDK IDLFPPVAGG 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 M HA 0.000 4.502 4.480 0.036 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 V N -0.644 119.315 119.914 0.075 0.000 2.588 2 V HA 0.634 4.781 4.120 0.046 0.000 0.304 2 V C -1.800 174.333 176.094 0.066 0.000 1.042 2 V CA -2.234 60.106 62.300 0.068 0.000 0.877 2 V CB 2.959 34.828 31.823 0.078 0.000 0.996 2 V HN 1.003 9.148 8.190 0.102 0.106 0.425 3 T N 7.247 121.823 114.554 0.036 0.000 2.807 3 T HA 0.247 4.618 4.350 0.034 0.000 0.279 3 T C -1.391 173.300 174.700 -0.015 0.000 0.993 3 T CA -0.496 61.615 62.100 0.019 0.000 0.970 3 T CB 1.741 70.616 68.868 0.011 0.000 0.950 3 T HN 0.442 8.699 8.240 0.029 0.000 0.441 4 V N 0.786 120.662 119.914 -0.062 0.000 2.680 4 V HA 0.901 5.164 4.120 -0.115 -0.212 0.309 4 V C -1.632 174.214 176.094 -0.414 0.000 1.052 4 V CA -3.310 58.879 62.300 -0.185 0.000 0.908 4 V CB 2.302 34.033 31.823 -0.152 0.000 1.001 4 V HN -0.063 8.103 8.190 -0.039 0.000 0.431 5 R N 4.483 124.729 120.500 -0.423 0.000 2.787 5 R HA 0.327 4.439 4.340 -0.379 0.000 0.271 5 R C -1.476 174.507 176.300 -0.528 0.000 0.993 5 R CA -1.570 54.300 56.100 -0.383 0.000 0.993 5 R CB 2.567 32.836 30.300 -0.053 0.000 1.155 5 R HN -0.350 7.763 8.270 -0.261 0.000 0.486 6 Y N -1.806 118.583 120.300 0.148 0.000 2.504 6 Y HA 0.213 4.894 4.550 0.220 0.000 0.344 6 Y C -1.405 174.568 175.900 0.121 0.000 1.023 6 Y CA -0.507 57.688 58.100 0.159 0.000 1.020 6 Y CB 2.288 40.803 38.460 0.092 0.000 1.282 6 Y HN -0.064 8.198 8.280 -0.030 0.000 0.454 7 Y N 0.283 120.662 120.300 0.131 0.000 2.654 7 Y HA 0.122 4.670 4.550 -0.005 0.000 0.328 7 Y C 1.400 177.305 175.900 0.009 0.000 1.174 7 Y CA -0.617 57.488 58.100 0.009 0.000 1.293 7 Y CB 2.685 41.086 38.460 -0.098 0.000 1.464 7 Y HN 0.139 8.687 8.280 0.448 0.000 0.559 8 A N -0.599 122.292 122.820 0.119 0.000 2.032 8 A HA -0.249 4.078 4.320 0.012 0.000 0.221 8 A C 0.104 177.723 177.584 0.058 0.000 1.165 8 A CA 2.623 54.692 52.037 0.053 0.000 0.645 8 A CB -1.081 17.944 19.000 0.041 0.000 0.807 8 A HN 0.419 8.656 8.150 0.145 0.000 0.453 9 T N -4.797 109.810 114.554 0.090 0.000 2.857 9 T HA -0.189 4.179 4.350 0.030 0.000 0.266 9 T C 0.223 174.942 174.700 0.031 0.000 1.048 9 T CA 1.840 63.969 62.100 0.049 0.000 1.139 9 T CB 0.288 69.179 68.868 0.039 0.000 0.874 9 T HN -0.129 8.162 8.240 0.149 0.039 0.455 10 L N -0.984 120.280 121.223 0.069 0.000 2.667 10 L HA 0.271 4.606 4.340 -0.008 0.000 0.232 10 L C 1.235 178.069 176.870 -0.061 0.000 1.138 10 L CA -1.066 53.791 54.840 0.029 0.000 0.921 10 L CB -0.723 41.434 42.059 0.164 0.000 1.180 10 L HN -0.376 7.829 8.230 0.130 0.103 0.487 11 R N 1.600 122.089 120.500 -0.018 0.000 2.088 11 R HA -0.220 4.092 4.340 -0.046 0.000 0.232 11 R C -0.766 175.475 176.300 -0.098 0.000 1.136 11 R CA 5.865 61.936 56.100 -0.049 0.000 0.926 11 R CB -2.159 28.128 30.300 -0.023 0.000 0.837 11 R HN -0.227 7.854 8.270 0.020 0.201 0.429 12 P HA -0.060 4.318 4.420 -0.070 0.000 0.234 12 P C -0.271 176.965 177.300 -0.106 0.000 1.167 12 P CA 2.120 65.176 63.100 -0.074 0.000 0.763 12 P CB -0.586 31.087 31.700 -0.044 0.000 0.835 13 I N -6.390 114.090 120.570 -0.151 0.000 3.462 13 I HA 0.096 4.199 4.170 -0.111 0.000 0.290 13 I C 0.182 175.986 176.117 -0.523 0.000 1.236 13 I CA 1.115 62.304 61.300 -0.185 0.000 1.418 13 I CB 0.706 38.682 38.000 -0.039 0.000 1.102 13 I HN -1.015 6.900 8.210 -0.144 0.208 0.441 14 T N -2.464 111.697 114.554 -0.655 0.000 3.091 14 T HA 0.093 3.474 4.350 -1.616 0.000 0.277 14 T C -0.256 174.186 174.700 -0.429 0.000 0.996 14 T CA -0.947 60.523 62.100 -1.049 0.000 0.897 14 T CB 0.611 68.592 68.868 -1.478 0.000 1.109 14 T HN -0.121 7.749 8.240 -0.425 0.115 0.534 15 K N 0.024 120.275 120.400 -0.248 0.000 3.096 15 K HA -0.381 3.884 4.320 -0.091 0.000 0.266 15 K C -1.078 175.478 176.600 -0.074 0.000 1.043 15 K CA 0.908 57.126 56.287 -0.114 0.000 0.758 15 K CB -2.275 30.186 32.500 -0.066 0.000 1.260 15 K HN -0.062 7.977 8.250 -0.255 0.058 0.481 16 K N -7.552 112.801 120.400 -0.079 0.000 3.100 16 K HA -0.515 3.801 4.320 -0.006 0.000 0.261 16 K C -1.522 175.087 176.600 0.015 0.000 0.920 16 K CA 1.551 57.825 56.287 -0.022 0.000 0.683 16 K CB -2.017 30.470 32.500 -0.021 0.000 1.349 16 K HN 0.217 8.279 8.250 -0.118 0.116 0.473 17 K N -0.610 119.811 120.400 0.034 0.000 2.545 17 K HA 0.107 4.470 4.320 0.072 0.000 0.252 17 K C -1.872 174.842 176.600 0.189 0.000 0.948 17 K CA -0.479 55.859 56.287 0.084 0.000 0.827 17 K CB 2.044 34.581 32.500 0.062 0.000 1.128 17 K HN -0.518 7.713 8.250 -0.015 0.010 0.429 18 E N 5.429 125.739 120.200 0.182 0.000 2.195 18 E HA 0.252 4.825 4.350 0.372 0.000 0.271 18 E C -1.159 175.528 176.600 0.144 0.000 0.923 18 E CA -0.705 55.824 56.400 0.215 0.000 0.790 18 E CB 1.630 31.399 29.700 0.116 0.000 1.155 18 E HN 0.218 8.651 8.360 0.121 0.000 0.402 19 E N 3.203 123.497 120.200 0.156 0.000 2.423 19 E HA 0.208 4.610 4.350 0.086 0.000 0.280 19 E C -1.779 174.894 176.600 0.121 0.000 1.030 19 E CA -0.766 55.707 56.400 0.120 0.000 0.812 19 E CB 2.646 32.425 29.700 0.132 0.000 1.313 19 E HN 0.077 8.556 8.360 0.198 0.000 0.456 20 T N -1.756 112.858 114.554 0.101 0.000 2.943 20 T HA 0.581 5.144 4.350 0.116 -0.143 0.284 20 T C -1.266 173.533 174.700 0.164 0.000 1.015 20 T CA -1.438 60.727 62.100 0.108 0.000 1.042 20 T CB 1.249 70.150 68.868 0.054 0.000 1.055 20 T HN 0.061 8.347 8.240 0.077 0.000 0.500 21 F N 1.881 121.831 119.950 -0.001 0.000 2.551 21 F HA 0.262 4.785 4.527 -0.007 0.000 0.316 21 F C -2.432 173.363 175.800 -0.008 0.000 1.089 21 F CA -0.740 57.255 58.000 -0.008 0.000 0.915 21 F CB 3.863 42.854 39.000 -0.016 0.000 1.186 21 F HN 0.438 8.868 8.300 0.216 0.000 0.456 22 N N 4.135 122.666 118.700 -0.281 0.000 2.312 22 N HA 0.076 4.819 4.740 0.004 0.000 0.296 22 N C -0.758 174.689 175.510 -0.106 0.000 1.193 22 N CA -0.393 52.583 53.050 -0.123 0.000 0.773 22 N CB 2.275 40.676 38.487 -0.144 0.000 1.435 22 N HN 0.138 8.014 8.380 -0.840 0.000 0.484 23 G N 1.037 109.835 108.800 -0.003 0.000 3.426 23 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.196 23 G HA3 -0.272 3.721 3.960 0.054 0.000 0.196 23 G C -1.546 173.389 174.900 0.058 0.000 1.763 23 G CA -0.095 45.021 45.100 0.027 0.000 1.210 23 G HN 0.397 8.691 8.290 0.006 0.000 0.472 24 I N 2.455 123.084 120.570 0.100 0.000 2.525 24 I HA 0.214 4.413 4.170 0.049 0.000 0.301 24 I C -1.351 174.801 176.117 0.058 0.000 0.992 24 I CA -1.233 60.109 61.300 0.070 0.000 1.162 24 I CB 2.125 40.166 38.000 0.069 0.000 1.332 24 I HN -0.270 8.038 8.210 0.163 0.000 0.458 25 S N 5.454 121.176 115.700 0.037 0.000 2.438 25 S HA 0.206 4.729 4.470 0.035 -0.033 0.227 25 S C -1.198 173.416 174.600 0.022 0.000 1.265 25 S CA -0.297 57.920 58.200 0.029 0.000 1.265 25 S CB 0.016 63.228 63.200 0.021 0.000 0.987 25 S HN 0.192 8.520 8.310 0.031 0.000 0.502 26 K N -0.030 120.384 120.400 0.023 0.000 2.551 26 K HA 0.318 4.795 4.320 0.012 -0.150 0.269 26 K C -0.435 176.170 176.600 0.009 0.000 0.949 26 K CA -0.903 55.392 56.287 0.014 0.000 0.849 26 K CB 4.217 36.724 32.500 0.011 0.000 1.411 26 K HN -0.498 7.707 8.250 0.030 0.063 0.432 27 I N 1.805 122.376 120.570 0.003 0.000 2.761 27 I HA -0.205 3.963 4.170 -0.002 0.000 0.261 27 I C 1.347 177.457 176.117 -0.011 0.000 1.198 27 I CA 1.078 62.375 61.300 -0.004 0.000 1.482 27 I CB -0.956 37.041 38.000 -0.006 0.000 1.100 27 I HN 0.343 8.555 8.210 0.003 0.000 0.445 28 S N 0.856 116.551 115.700 -0.008 0.000 2.359 28 S HA -0.471 3.993 4.470 -0.009 0.000 0.223 28 S C 1.872 176.458 174.600 -0.022 0.000 1.039 28 S CA 4.654 62.848 58.200 -0.010 0.000 1.042 28 S CB -0.593 62.605 63.200 -0.004 0.000 0.915 28 S HN -0.108 8.166 8.310 -0.003 0.034 0.439 29 E N 0.686 120.872 120.200 -0.024 0.000 2.208 29 E HA -0.196 4.125 4.350 -0.049 0.000 0.193 29 E C 1.848 178.395 176.600 -0.089 0.000 0.988 29 E CA 2.371 58.744 56.400 -0.045 0.000 0.828 29 E CB -0.250 29.436 29.700 -0.022 0.000 0.763 29 E HN 0.067 8.420 8.360 -0.012 0.000 0.478 30 L N 0.620 121.803 121.223 -0.067 0.000 1.994 30 L HA -0.333 3.917 4.340 -0.150 0.000 0.208 30 L C 1.781 178.592 176.870 -0.098 0.000 1.071 30 L CA 3.146 57.931 54.840 -0.091 0.000 0.745 30 L CB -0.007 42.031 42.059 -0.034 0.000 0.892 30 L HN -0.760 7.340 8.230 -0.036 0.109 0.431 31 L N -2.522 118.671 121.223 -0.049 0.000 2.056 31 L HA -0.451 3.891 4.340 0.003 0.000 0.207 31 L C 2.033 178.875 176.870 -0.046 0.000 1.078 31 L CA 3.342 58.169 54.840 -0.022 0.000 0.749 31 L CB -0.251 41.807 42.059 -0.002 0.000 0.901 31 L HN 0.515 8.615 8.230 -0.036 0.108 0.433 32 E N -0.685 119.480 120.200 -0.059 0.000 2.110 32 E HA -0.392 3.934 4.350 -0.038 0.000 0.193 32 E C 2.461 178.990 176.600 -0.118 0.000 0.988 32 E CA 3.346 59.707 56.400 -0.064 0.000 0.804 32 E CB -0.107 29.562 29.700 -0.051 0.000 0.745 32 E HN -0.408 7.920 8.360 -0.053 0.000 0.458 33 R N -0.252 120.140 120.500 -0.180 0.000 2.062 33 R HA -0.145 4.054 4.340 -0.234 0.000 0.226 33 R C 2.466 178.557 176.300 -0.349 0.000 1.125 33 R CA 2.393 58.326 56.100 -0.279 0.000 0.966 33 R CB -0.364 29.688 30.300 -0.413 0.000 0.861 33 R HN -0.086 7.965 8.270 -0.167 0.119 0.433 34 L N -0.821 120.188 121.223 -0.356 0.000 2.083 34 L HA -0.274 3.628 4.340 -0.731 0.000 0.209 34 L C 1.662 178.243 176.870 -0.481 0.000 1.083 34 L CA 3.045 57.573 54.840 -0.520 0.000 0.752 34 L CB -1.005 40.835 42.059 -0.365 0.000 0.899 34 L HN 0.370 8.325 8.230 -0.278 0.108 0.433 35 K N -0.052 120.228 120.400 -0.199 0.000 2.032 35 K HA -0.312 4.056 4.320 0.080 0.000 0.209 35 K C 2.557 179.105 176.600 -0.086 0.000 1.048 35 K CA 3.475 59.736 56.287 -0.043 0.000 0.927 35 K CB -0.312 32.202 32.500 0.023 0.000 0.712 35 K HN 0.135 8.171 8.250 -0.153 0.122 0.441 36 V N -1.305 118.529 119.914 -0.133 0.000 2.488 36 V HA -0.315 3.769 4.120 -0.059 0.000 0.246 36 V C 1.696 177.689 176.094 -0.169 0.000 1.046 36 V CA 2.574 64.807 62.300 -0.112 0.000 1.053 36 V CB 0.011 31.775 31.823 -0.099 0.000 0.679 36 V HN -0.749 7.351 8.190 -0.150 0.000 0.458 37 E N 0.076 120.084 120.200 -0.319 0.000 2.065 37 E HA -0.318 3.872 4.350 -0.268 0.000 0.201 37 E C 1.695 178.112 176.600 -0.304 0.000 1.016 37 E CA 2.684 58.834 56.400 -0.417 0.000 0.818 37 E CB -0.110 29.138 29.700 -0.753 0.000 0.749 37 E HN -0.150 7.926 8.360 -0.359 0.069 0.453 38 Y N -4.799 115.382 120.300 -0.198 0.000 2.389 38 Y HA 0.037 4.499 4.550 -0.145 0.000 0.292 38 Y C 0.687 176.549 175.900 -0.064 0.000 1.117 38 Y CA 0.041 58.040 58.100 -0.168 0.000 1.195 38 Y CB 1.539 39.822 38.460 -0.295 0.000 1.076 38 Y HN -0.527 7.410 8.280 -0.572 0.000 0.548 39 G N -2.594 106.262 108.800 0.093 0.000 2.343 39 G HA2 -0.120 3.862 3.960 0.037 0.000 0.465 39 G HA3 -0.120 3.890 3.960 0.083 0.000 0.465 39 G C 0.009 174.983 174.900 0.123 0.000 1.282 39 G CA -0.466 44.683 45.100 0.082 0.000 0.996 39 G HN -0.373 7.834 8.290 0.024 0.097 0.521 40 S N 1.904 117.655 115.700 0.085 0.000 2.406 40 S HA -0.275 4.257 4.470 0.103 0.000 0.228 40 S C 1.575 176.231 174.600 0.093 0.000 1.020 40 S CA 2.850 61.101 58.200 0.085 0.000 0.965 40 S CB -0.085 63.141 63.200 0.044 0.000 0.798 40 S HN 0.361 8.705 8.310 0.058 0.000 0.488 41 E N 2.419 122.667 120.200 0.081 0.000 2.097 41 E HA -0.357 3.992 4.350 -0.003 0.000 0.196 41 E C 2.203 178.852 176.600 0.083 0.000 1.000 41 E CA 2.743 59.172 56.400 0.049 0.000 0.804 41 E CB -0.703 29.020 29.700 0.038 0.000 0.740 41 E HN 0.196 8.582 8.360 0.075 0.019 0.454 42 F N 0.208 120.175 119.950 0.027 0.000 2.084 42 F HA -0.229 4.308 4.527 0.017 0.000 0.296 42 F C 1.052 176.898 175.800 0.077 0.000 1.111 42 F CA 3.468 61.500 58.000 0.054 0.000 1.224 42 F CB 0.194 39.277 39.000 0.138 0.000 0.991 42 F HN -0.840 7.637 8.300 0.313 0.011 0.471 43 T N 0.338 115.079 114.554 0.311 0.000 2.759 43 T HA -0.460 4.020 4.350 0.217 0.000 0.269 43 T C 1.611 176.365 174.700 0.089 0.000 1.042 43 T CA 3.439 65.660 62.100 0.202 0.000 1.140 43 T CB -0.669 68.326 68.868 0.211 0.000 0.864 43 T HN -0.552 7.935 8.240 0.412 0.000 0.455 44 K N -1.675 118.751 120.400 0.042 0.000 2.062 44 K HA -0.029 4.455 4.320 0.027 -0.148 0.205 44 K C 2.813 179.371 176.600 -0.070 0.000 1.051 44 K CA 1.715 57.994 56.287 -0.012 0.000 0.941 44 K CB 0.323 32.789 32.500 -0.057 0.000 0.719 44 K HN 0.054 8.330 8.250 0.059 0.010 0.440 45 Q N 0.044 119.774 119.800 -0.117 0.000 2.124 45 Q HA -0.262 3.978 4.340 -0.166 0.000 0.202 45 Q C 1.397 177.339 176.000 -0.096 0.000 0.977 45 Q CA 2.825 58.543 55.803 -0.141 0.000 0.850 45 Q CB 0.292 28.935 28.738 -0.159 0.000 0.901 45 Q HN 0.090 8.120 8.270 -0.096 0.182 0.429 46 M N -7.134 112.365 119.600 -0.168 0.000 2.383 46 M HA 0.126 4.585 4.480 -0.036 0.000 0.247 46 M C -1.445 174.961 176.300 0.177 0.000 1.117 46 M CA -0.163 55.079 55.300 -0.096 0.000 0.995 46 M CB 1.132 33.520 32.600 -0.352 0.000 1.480 46 M HN -0.435 7.693 8.290 -0.249 0.013 0.485 47 Y N -2.903 117.369 120.300 -0.047 0.000 2.378 47 Y HA 0.028 4.738 4.550 0.030 -0.142 0.309 47 Y C -2.083 173.830 175.900 0.022 0.000 1.161 47 Y CA -0.154 57.951 58.100 0.008 0.000 1.533 47 Y CB 1.782 40.249 38.460 0.011 0.000 1.208 47 Y HN -0.829 7.291 8.280 0.097 0.218 0.458 48 D N 6.546 126.943 120.400 -0.005 0.000 2.428 48 D HA 0.140 4.773 4.640 -0.012 0.000 0.221 48 D C -0.204 176.061 176.300 -0.060 0.000 1.123 48 D CA -0.494 53.503 54.000 -0.005 0.000 0.869 48 D CB 0.699 41.539 40.800 0.067 0.000 1.032 48 D HN -0.220 8.168 8.370 0.029 0.000 0.506 49 G N 6.888 115.640 108.800 -0.080 0.000 2.255 49 G HA2 -0.277 3.655 3.960 -0.047 0.000 0.239 49 G HA3 -0.277 3.643 3.960 -0.066 0.000 0.239 49 G C -0.220 174.563 174.900 -0.195 0.000 1.083 49 G CA -0.079 44.966 45.100 -0.091 0.000 0.826 49 G HN -0.016 8.248 8.290 -0.043 0.000 0.493 50 N N -4.232 114.298 118.700 -0.284 0.000 2.753 50 N HA -0.456 4.176 4.740 -0.180 0.000 0.251 50 N C -2.081 172.827 175.510 -1.003 0.000 1.097 50 N CA 1.273 54.081 53.050 -0.403 0.000 0.786 50 N CB -0.636 37.808 38.487 -0.072 0.000 1.137 50 N HN 0.275 8.550 8.380 -0.174 0.000 0.566 51 N N -4.729 113.274 118.700 -1.161 0.000 2.591 51 N HA 0.129 4.352 4.740 -0.862 0.000 0.263 51 N C -2.510 172.707 175.510 -0.488 0.000 1.308 51 N CA -1.147 51.428 53.050 -0.792 0.000 0.837 51 N CB 2.517 40.824 38.487 -0.301 0.000 1.548 51 N HN -0.567 7.236 8.380 -0.874 0.052 0.493 52 L N 0.705 121.845 121.223 -0.138 0.000 2.499 52 L HA 0.036 4.457 4.340 0.135 0.000 0.273 52 L C 0.153 177.047 176.870 0.040 0.000 1.195 52 L CA 1.262 56.131 54.840 0.049 0.000 0.882 52 L CB 0.086 42.198 42.059 0.088 0.000 1.133 52 L HN 0.176 8.360 8.230 -0.076 0.000 0.483 53 F N 6.809 126.732 119.950 -0.045 0.000 2.059 53 F HA -0.177 4.315 4.527 -0.059 0.000 0.289 53 F C 0.940 176.723 175.800 -0.029 0.000 1.128 53 F CA 2.431 60.404 58.000 -0.045 0.000 1.181 53 F CB 0.526 39.503 39.000 -0.038 0.000 1.012 53 F HN -0.155 8.290 8.300 0.241 0.000 0.473 54 K N -0.967 119.475 120.400 0.070 0.000 2.078 54 K HA -0.127 4.044 4.320 -0.247 0.000 0.203 54 K C -0.254 176.326 176.600 -0.034 0.000 1.043 54 K CA 0.875 57.134 56.287 -0.046 0.000 0.960 54 K CB 0.947 33.515 32.500 0.113 0.000 0.761 54 K HN 0.144 8.583 8.250 0.315 0.000 0.448 55 N N -3.873 114.843 118.700 0.027 0.000 3.759 55 N HA -0.062 4.688 4.740 0.017 0.000 0.118 55 N C -1.907 173.634 175.510 0.051 0.000 0.888 55 N CA 0.281 53.346 53.050 0.024 0.000 3.195 55 N CB 0.955 39.447 38.487 0.008 0.000 1.225 55 N HN 0.123 8.545 8.380 0.069 0.000 0.809 56 V N 1.014 120.970 119.914 0.070 0.000 2.450 56 V HA -0.111 4.171 4.120 0.057 -0.127 0.281 56 V C -0.663 175.483 176.094 0.085 0.000 1.019 56 V CA 1.220 63.562 62.300 0.070 0.000 1.062 56 V CB -0.026 31.830 31.823 0.055 0.000 0.979 56 V HN -0.025 8.214 8.190 0.083 0.000 0.477 57 I N 8.765 129.391 120.570 0.094 0.000 2.390 57 I HA 0.194 4.405 4.170 0.068 0.000 0.283 57 I C -1.751 174.420 176.117 0.090 0.000 1.016 57 I CA -0.838 60.509 61.300 0.080 0.000 1.151 57 I CB 1.351 39.381 38.000 0.050 0.000 1.293 57 I HN 0.162 8.439 8.210 0.112 0.000 0.458 58 I N 8.113 128.719 120.570 0.061 0.000 2.436 58 I HA 0.514 4.869 4.170 0.092 -0.130 0.289 58 I C -2.103 174.029 176.117 0.024 0.000 1.010 58 I CA -1.417 59.920 61.300 0.062 0.000 1.098 58 I CB 2.722 40.765 38.000 0.071 0.000 1.266 58 I HN 0.163 8.402 8.210 0.048 0.000 0.434 59 L N 7.557 128.791 121.223 0.019 0.000 2.332 59 L HA 0.483 4.819 4.340 -0.006 0.000 0.269 59 L C -1.514 175.360 176.870 0.008 0.000 1.016 59 L CA -2.120 52.719 54.840 -0.001 0.000 0.809 59 L CB 3.311 45.356 42.059 -0.023 0.000 1.280 59 L HN 0.095 8.345 8.230 0.034 0.000 0.447 60 V N -0.746 119.169 119.914 0.001 0.000 2.483 60 V HA 0.064 4.190 4.120 0.010 0.000 0.297 60 V C -0.409 175.686 176.094 0.002 0.000 1.027 60 V CA -0.717 61.585 62.300 0.004 0.000 0.855 60 V CB 2.329 34.153 31.823 0.002 0.000 0.995 60 V HN -0.293 7.894 8.190 -0.005 0.000 0.424 61 N N 8.540 127.243 118.700 0.005 0.000 2.714 61 N HA -0.381 4.414 4.740 0.006 -0.052 0.250 61 N C 0.003 175.512 175.510 -0.001 0.000 1.117 61 N CA 0.978 54.030 53.050 0.003 0.000 0.719 61 N CB -0.585 37.904 38.487 0.004 0.000 1.081 61 N HN 1.042 9.321 8.380 0.008 0.106 0.557 62 G N -5.867 102.930 108.800 -0.005 0.000 2.176 62 G HA2 -0.505 3.444 3.960 -0.019 0.000 0.252 62 G HA3 -0.505 3.448 3.960 -0.011 0.000 0.252 62 G C -1.235 173.656 174.900 -0.015 0.000 1.024 62 G CA 0.317 45.409 45.100 -0.013 0.000 0.755 62 G HN 0.368 8.622 8.290 -0.002 0.035 0.507 63 N N -1.443 117.249 118.700 -0.013 0.000 2.777 63 N HA 0.002 4.733 4.740 -0.016 0.000 0.260 63 N C -2.039 173.465 175.510 -0.010 0.000 1.113 63 N CA -0.522 52.521 53.050 -0.012 0.000 0.996 63 N CB 3.211 41.694 38.487 -0.008 0.000 1.584 63 N HN -0.216 8.013 8.380 -0.010 0.146 0.573 64 N N 2.789 121.482 118.700 -0.011 0.000 2.359 64 N HA -0.124 4.610 4.740 -0.010 0.000 0.261 64 N C 1.931 177.438 175.510 -0.006 0.000 1.267 64 N CA 0.472 53.517 53.050 -0.008 0.000 0.864 64 N CB 0.718 39.203 38.487 -0.005 0.000 1.063 64 N HN 0.186 8.558 8.380 -0.014 0.000 0.474 65 I N 0.892 121.456 120.570 -0.009 0.000 2.423 65 I HA -0.241 3.927 4.170 -0.004 0.000 0.254 65 I C 1.597 177.713 176.117 -0.002 0.000 1.151 65 I CA 2.310 63.606 61.300 -0.007 0.000 1.421 65 I CB -0.286 37.706 38.000 -0.013 0.000 1.079 65 I HN 0.574 8.776 8.210 -0.014 0.000 0.431 66 T N -2.783 111.772 114.554 0.001 0.000 2.849 66 T HA -0.355 4.004 4.350 0.015 0.000 0.270 66 T C 1.549 176.256 174.700 0.012 0.000 1.066 66 T CA 2.710 64.817 62.100 0.013 0.000 1.130 66 T CB -0.202 68.681 68.868 0.026 0.000 0.864 66 T HN -0.536 7.916 8.240 -0.003 -0.214 0.481 67 S N 1.971 117.675 115.700 0.007 0.000 2.380 67 S HA -0.283 4.190 4.470 0.006 0.000 0.229 67 S C 0.551 175.154 174.600 0.006 0.000 1.043 67 S CA 2.697 60.900 58.200 0.005 0.000 1.038 67 S CB 0.311 63.512 63.200 0.001 0.000 0.872 67 S HN -0.112 8.047 8.310 0.004 0.153 0.456 68 M N -3.700 115.903 119.600 0.005 0.000 3.150 68 M HA 0.043 4.527 4.480 0.006 0.000 0.198 68 M C -0.273 176.031 176.300 0.007 0.000 1.867 68 M CA 0.801 56.104 55.300 0.005 0.000 1.442 68 M CB 1.104 33.706 32.600 0.004 0.000 1.090 68 M HN -0.719 7.567 8.290 0.004 0.006 0.600 69 K N 0.309 120.713 120.400 0.006 0.000 2.397 69 K HA 0.261 4.587 4.320 0.009 0.000 0.253 69 K C -0.190 176.413 176.600 0.004 0.000 0.932 69 K CA -1.504 54.787 56.287 0.007 0.000 0.795 69 K CB 2.009 34.512 32.500 0.006 0.000 1.159 69 K HN -0.414 7.838 8.250 0.004 0.000 0.424 70 G N 3.395 112.199 108.800 0.007 0.000 2.879 70 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.200 70 G HA3 -0.237 3.727 3.960 0.006 0.000 0.200 70 G C 1.257 176.152 174.900 -0.007 0.000 1.437 70 G CA 1.714 46.814 45.100 -0.000 0.000 0.835 70 G HN 0.326 8.623 8.290 0.011 0.000 0.640 71 L N -1.073 120.147 121.223 -0.004 0.000 2.395 71 L HA -0.090 4.243 4.340 -0.012 0.000 0.218 71 L C 1.051 177.921 176.870 -0.001 0.000 1.130 71 L CA 1.633 56.470 54.840 -0.006 0.000 0.826 71 L CB -0.274 41.784 42.059 -0.003 0.000 0.941 71 L HN -0.019 8.212 8.230 0.002 0.000 0.451 72 D N -4.471 115.931 120.400 0.003 0.000 2.363 72 D HA -0.071 4.572 4.640 0.004 0.000 0.220 72 D C 0.059 176.362 176.300 0.004 0.000 0.994 72 D CA 1.192 55.194 54.000 0.004 0.000 0.890 72 D CB -0.125 40.679 40.800 0.006 0.000 0.906 72 D HN -0.040 8.285 8.370 0.004 0.047 0.530 73 T N 1.285 115.841 114.554 0.002 0.000 2.867 73 T HA -0.203 4.149 4.350 0.003 0.000 0.297 73 T C -0.799 173.904 174.700 0.004 0.000 0.989 73 T CA 1.529 63.630 62.100 0.002 0.000 1.159 73 T CB 0.217 69.085 68.868 -0.000 0.000 0.928 73 T HN -0.731 7.328 8.240 0.000 0.181 0.538 74 E N 5.802 126.005 120.200 0.006 0.000 2.373 74 E HA 0.186 4.675 4.350 0.009 -0.134 0.263 74 E C -1.017 175.588 176.600 0.009 0.000 1.073 74 E CA -1.058 55.346 56.400 0.008 0.000 0.894 74 E CB 1.030 30.734 29.700 0.007 0.000 1.008 74 E HN 0.042 8.405 8.360 0.005 0.000 0.420 75 I N -5.570 115.007 120.570 0.012 0.000 2.722 75 I HA 0.377 4.747 4.170 0.011 -0.193 0.295 75 I C -1.739 174.387 176.117 0.016 0.000 1.161 75 I CA -1.395 59.913 61.300 0.014 0.000 1.032 75 I CB 3.635 41.645 38.000 0.017 0.000 1.244 75 I HN 0.258 8.369 8.210 0.014 0.108 0.421 76 K N 1.607 122.016 120.400 0.014 0.000 2.280 76 K HA 0.148 4.476 4.320 0.014 0.000 0.234 76 K C -0.060 176.548 176.600 0.015 0.000 1.028 76 K CA -1.989 54.306 56.287 0.013 0.000 0.882 76 K CB 1.676 34.181 32.500 0.009 0.000 1.194 76 K HN 0.086 8.678 8.250 0.012 -0.334 0.458 77 D N -1.551 118.856 120.400 0.012 0.000 2.221 77 D HA -0.337 4.518 4.640 0.015 -0.206 0.204 77 D C 0.234 176.540 176.300 0.011 0.000 0.982 77 D CA 2.943 56.950 54.000 0.011 0.000 0.857 77 D CB -0.331 40.472 40.800 0.005 0.000 0.934 77 D HN 0.306 8.682 8.370 0.010 0.000 0.475 78 D N -1.761 118.644 120.400 0.009 0.000 2.162 78 D HA -0.192 4.452 4.640 0.007 0.000 0.203 78 D C 0.271 176.577 176.300 0.010 0.000 0.967 78 D CA 1.176 55.181 54.000 0.008 0.000 0.840 78 D CB 0.101 40.905 40.800 0.006 0.000 0.972 78 D HN -0.245 8.093 8.370 0.008 0.037 0.482 79 D N -0.345 120.061 120.400 0.011 0.000 2.478 79 D HA -0.190 4.657 4.640 0.009 -0.202 0.234 79 D C -1.038 175.270 176.300 0.014 0.000 1.154 79 D CA 2.072 56.078 54.000 0.011 0.000 0.874 79 D CB 0.558 41.365 40.800 0.012 0.000 1.198 79 D HN -0.661 7.617 8.370 0.011 0.099 0.455 80 K N -3.482 116.925 120.400 0.012 0.000 2.501 80 K HA 0.269 4.597 4.320 0.014 0.000 0.252 80 K C -1.428 175.180 176.600 0.013 0.000 0.934 80 K CA -1.314 54.981 56.287 0.013 0.000 0.797 80 K CB 3.297 35.805 32.500 0.013 0.000 1.270 80 K HN -0.248 8.008 8.250 0.011 0.000 0.431 81 I N 3.836 124.413 120.570 0.012 0.000 2.359 81 I HA 0.340 4.648 4.170 0.020 -0.126 0.294 81 I C -1.103 175.023 176.117 0.016 0.000 0.987 81 I CA -0.538 60.771 61.300 0.016 0.000 1.225 81 I CB 1.608 39.620 38.000 0.021 0.000 1.366 81 I HN 0.825 9.040 8.210 0.008 0.000 0.466 82 D N 7.082 127.507 120.400 0.042 0.000 2.505 82 D HA 0.397 5.072 4.640 0.057 0.000 0.249 82 D C -2.178 174.198 176.300 0.126 0.000 1.082 82 D CA -0.966 53.083 54.000 0.082 0.000 0.839 82 D CB 2.838 43.705 40.800 0.111 0.000 1.317 82 D HN -0.007 8.387 8.370 0.041 0.000 0.497 83 L N 1.080 122.398 121.223 0.159 0.000 2.295 83 L HA 0.032 4.473 4.340 0.168 0.000 0.285 83 L C -1.620 175.376 176.870 0.211 0.000 1.035 83 L CA -0.592 54.363 54.840 0.192 0.000 0.806 83 L CB 2.009 44.208 42.059 0.233 0.000 1.214 83 L HN 0.299 8.610 8.230 0.134 0.000 0.426 84 F N 5.857 125.764 119.950 -0.072 0.000 2.507 84 F HA 0.525 4.759 4.527 -0.487 0.000 0.325 84 F C -2.488 173.197 175.800 -0.192 0.000 1.116 84 F CA -3.328 54.525 58.000 -0.245 0.000 0.930 84 F CB 3.910 42.791 39.000 -0.200 0.000 1.146 84 F HN 0.052 8.390 8.300 0.216 0.091 0.447 85 P HA 0.232 4.604 4.420 -0.079 0.000 0.273 85 P C -2.214 175.048 177.300 -0.062 0.000 1.250 85 P CA -1.648 61.339 63.100 -0.188 0.000 0.793 85 P CB -0.624 30.924 31.700 -0.253 0.000 1.011 86 P HA -0.061 4.538 4.420 0.034 -0.160 0.271 86 P C 0.868 178.175 177.300 0.010 0.000 1.218 86 P CA -1.174 61.935 63.100 0.016 0.000 0.780 86 P CB 0.739 32.453 31.700 0.023 0.000 0.901 87 V N -1.670 118.258 119.914 0.024 0.000 2.453 87 V HA -0.399 3.742 4.120 0.036 0.000 0.252 87 V C 0.647 176.748 176.094 0.011 0.000 1.068 87 V CA 2.183 64.497 62.300 0.023 0.000 1.070 87 V CB -1.245 30.590 31.823 0.020 0.000 0.664 87 V HN 0.159 8.365 8.190 0.027 0.000 0.461 88 A N -0.248 122.575 122.820 0.005 0.000 1.878 88 A HA 0.415 4.738 4.320 0.004 0.000 0.215 88 A C 0.626 178.215 177.584 0.008 0.000 1.310 88 A CA 2.520 54.559 52.037 0.004 0.000 0.612 88 A CB 0.046 19.045 19.000 -0.002 0.000 0.989 88 A HN 0.277 8.401 8.150 0.004 0.029 0.472 89 G N -4.545 104.263 108.800 0.013 0.000 2.328 89 G HA2 0.382 4.350 3.960 0.013 0.000 0.244 89 G HA3 0.382 4.351 3.960 0.015 0.000 0.244 89 G C -0.332 174.587 174.900 0.031 0.000 1.317 89 G CA 0.142 45.253 45.100 0.017 0.000 1.261 89 G HN 0.782 9.081 8.290 0.015 0.000 0.648 90 G N 0.000 108.829 108.800 0.048 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.993 3.960 0.055 0.000 0.244 90 G CA 0.000 45.144 45.100 0.074 0.000 0.502 90 G HN 0.000 8.319 8.290 0.048 0.000 0.925