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 2kzf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMNPAYRKAM LESEIQKLLM EALQQLRDPR LKKDFVTFSR VELSKDKRYA DATA SEQUENCE DVYVSFLGTP EERKETVEIL NRAKGFFRTF IAKNLRLYVA PEIRFYEDKG DATA SEQUENCE IEASVK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 M N -1.034 118.573 119.600 0.012 0.000 2.347 2 M HA 0.528 5.016 4.480 0.012 0.000 0.324 2 M C -1.019 175.294 176.300 0.020 0.000 1.028 2 M CA 0.174 55.482 55.300 0.014 0.000 0.988 2 M CB 1.322 33.929 32.600 0.012 0.000 1.528 2 M HN 0.159 8.456 8.290 0.013 0.000 0.550 3 N N 1.438 120.153 118.700 0.026 0.000 2.455 3 N HA 0.660 5.424 4.740 0.040 0.000 0.278 3 N C -2.494 173.050 175.510 0.057 0.000 1.291 3 N CA -0.799 52.274 53.050 0.038 0.000 0.780 3 N CB 1.795 40.301 38.487 0.031 0.000 1.520 3 N HN -0.036 8.357 8.380 0.022 0.000 0.486 4 P HA 0.406 4.906 4.420 0.133 0.000 0.274 4 P C -1.850 175.541 177.300 0.152 0.000 1.260 4 P CA -0.322 62.880 63.100 0.170 0.000 0.793 4 P CB 2.031 33.914 31.700 0.304 0.000 1.048 5 A N -1.991 120.945 122.820 0.193 0.000 1.803 5 A HA -0.007 4.376 4.320 0.105 0.000 0.202 5 A C -0.696 177.019 177.584 0.218 0.000 1.802 5 A CA 0.153 52.265 52.037 0.125 0.000 1.096 5 A CB 0.048 19.061 19.000 0.021 0.000 1.046 5 A HN 0.139 8.413 8.150 0.207 0.000 0.568 6 Y N -2.899 117.400 120.300 -0.002 0.000 4.236 6 Y HA -0.390 4.159 4.550 -0.001 0.000 0.220 6 Y C -1.164 174.735 175.900 -0.002 0.000 1.115 6 Y CA 0.476 58.575 58.100 -0.002 0.000 1.811 6 Y CB -1.795 36.664 38.460 -0.001 0.000 1.581 6 Y HN 0.049 8.239 8.280 -0.150 0.000 0.643 7 R N -7.118 113.428 120.500 0.078 0.000 3.641 7 R HA -0.405 3.952 4.340 0.029 0.000 0.286 7 R C -0.920 175.415 176.300 0.057 0.000 1.153 7 R CA 0.706 56.835 56.100 0.048 0.000 0.775 7 R CB -2.895 27.422 30.300 0.028 0.000 1.215 7 R HN 0.449 8.697 8.270 0.050 0.053 0.474 8 K N -1.262 119.180 120.400 0.070 0.000 2.323 8 K HA 0.129 4.473 4.320 0.039 0.000 0.232 8 K C 0.420 177.038 176.600 0.030 0.000 1.068 8 K CA 0.890 57.207 56.287 0.049 0.000 0.892 8 K CB 0.965 33.496 32.500 0.053 0.000 1.207 8 K HN -0.662 7.632 8.250 0.085 0.007 0.456 9 A N 0.376 123.214 122.820 0.030 0.000 1.940 9 A HA -0.184 4.306 4.320 0.004 -0.168 0.219 9 A C 2.412 180.005 177.584 0.016 0.000 1.176 9 A CA 2.977 55.023 52.037 0.015 0.000 0.631 9 A CB -0.753 18.256 19.000 0.014 0.000 0.814 9 A HN 0.279 8.454 8.150 0.042 0.000 0.446 10 M N -2.810 116.802 119.600 0.021 0.000 2.108 10 M HA -0.306 4.184 4.480 0.017 0.000 0.261 10 M C 2.327 178.636 176.300 0.016 0.000 1.066 10 M CA 2.708 58.018 55.300 0.017 0.000 1.107 10 M CB -1.031 31.578 32.600 0.016 0.000 1.356 10 M HN -0.285 8.007 8.290 0.028 0.015 0.406 11 L N 0.175 121.407 121.223 0.014 0.000 2.056 11 L HA -0.231 4.113 4.340 0.007 0.000 0.207 11 L C 2.178 179.055 176.870 0.010 0.000 1.078 11 L CA 3.199 58.044 54.840 0.009 0.000 0.749 11 L CB -0.023 42.040 42.059 0.007 0.000 0.901 11 L HN -0.338 7.782 8.230 0.018 0.121 0.433 12 E N -0.716 119.491 120.200 0.011 0.000 2.110 12 E HA -0.411 3.945 4.350 0.010 0.000 0.193 12 E C 2.719 179.333 176.600 0.023 0.000 0.988 12 E CA 3.437 59.844 56.400 0.011 0.000 0.804 12 E CB -0.332 29.368 29.700 0.000 0.000 0.745 12 E HN -0.230 8.136 8.360 0.011 0.000 0.458 13 S N -0.930 114.785 115.700 0.024 0.000 2.402 13 S HA -0.303 4.192 4.470 0.042 0.000 0.229 13 S C 1.690 176.317 174.600 0.045 0.000 1.021 13 S CA 3.894 62.115 58.200 0.035 0.000 0.974 13 S CB -0.308 62.908 63.200 0.028 0.000 0.800 13 S HN 0.124 8.444 8.310 0.018 0.000 0.484 14 E N 1.782 122.003 120.200 0.035 0.000 2.072 14 E HA -0.304 4.071 4.350 0.043 0.000 0.191 14 E C 2.506 179.136 176.600 0.051 0.000 0.985 14 E CA 3.016 59.438 56.400 0.036 0.000 0.801 14 E CB 0.002 29.712 29.700 0.016 0.000 0.750 14 E HN -0.696 7.557 8.360 0.026 0.123 0.452 15 I N -0.315 120.282 120.570 0.044 0.000 2.394 15 I HA -0.474 3.730 4.170 0.055 0.000 0.251 15 I C 1.361 177.545 176.117 0.112 0.000 1.136 15 I CA 3.767 65.102 61.300 0.058 0.000 1.425 15 I CB -0.136 37.879 38.000 0.023 0.000 1.079 15 I HN -0.357 7.788 8.210 0.032 0.084 0.425 16 Q N 0.316 120.182 119.800 0.109 0.000 2.030 16 Q HA -0.403 4.039 4.340 0.171 0.000 0.204 16 Q C 2.386 178.507 176.000 0.202 0.000 0.986 16 Q CA 3.526 59.420 55.803 0.152 0.000 0.843 16 Q CB -0.503 28.302 28.738 0.112 0.000 0.904 16 Q HN 0.172 8.412 8.270 0.078 0.076 0.420 17 K N -1.169 119.330 120.400 0.164 0.000 2.057 17 K HA -0.265 4.154 4.320 0.166 0.000 0.206 17 K C 2.213 178.958 176.600 0.241 0.000 1.050 17 K CA 2.517 58.909 56.287 0.174 0.000 0.935 17 K CB -0.383 32.194 32.500 0.129 0.000 0.715 17 K HN -0.850 7.476 8.250 0.127 0.000 0.439 18 L N -0.123 121.260 121.223 0.268 0.000 1.990 18 L HA -0.352 4.323 4.340 0.557 0.000 0.213 18 L C 2.326 179.496 176.870 0.500 0.000 1.072 18 L CA 3.227 58.320 54.840 0.422 0.000 0.755 18 L CB -0.473 41.749 42.059 0.271 0.000 0.889 18 L HN -0.735 7.615 8.230 0.201 0.000 0.432 19 L N -2.892 118.603 121.223 0.452 0.000 2.131 19 L HA -0.402 4.391 4.340 0.755 0.000 0.210 19 L C 2.395 179.697 176.870 0.719 0.000 1.092 19 L CA 3.422 58.630 54.840 0.612 0.000 0.759 19 L CB -0.529 41.783 42.059 0.423 0.000 0.903 19 L HN -0.329 8.109 8.230 0.347 0.000 0.435 20 M N -1.335 118.552 119.600 0.478 0.000 2.123 20 M HA -0.330 4.284 4.480 0.222 0.000 0.263 20 M C 2.360 178.779 176.300 0.199 0.000 1.069 20 M CA 3.213 58.678 55.300 0.276 0.000 1.133 20 M CB -1.109 31.585 32.600 0.156 0.000 1.356 20 M HN -0.899 7.499 8.290 0.400 0.133 0.415 21 E N -0.397 119.902 120.200 0.166 0.000 2.058 21 E HA -0.394 3.970 4.350 0.024 0.000 0.194 21 E C 2.233 178.811 176.600 -0.036 0.000 0.997 21 E CA 3.511 59.934 56.400 0.038 0.000 0.801 21 E CB -0.030 29.675 29.700 0.010 0.000 0.746 21 E HN 0.044 8.531 8.360 0.211 0.000 0.450 22 A N -1.058 121.760 122.820 -0.004 0.000 1.883 22 A HA -0.297 3.845 4.320 -0.296 0.000 0.217 22 A C 2.440 180.185 177.584 0.269 0.000 1.186 22 A CA 3.066 55.097 52.037 -0.010 0.000 0.624 22 A CB -0.458 18.592 19.000 0.084 0.000 0.822 22 A HN -0.041 8.187 8.150 0.131 0.000 0.444 23 L N -1.312 120.190 121.223 0.466 0.000 2.012 23 L HA -0.340 4.245 4.340 0.409 0.000 0.210 23 L C 2.584 179.519 176.870 0.109 0.000 1.073 23 L CA 2.980 58.042 54.840 0.370 0.000 0.748 23 L CB -0.300 41.951 42.059 0.320 0.000 0.891 23 L HN -0.090 8.333 8.230 0.616 0.176 0.431 24 Q N -4.555 115.284 119.800 0.064 0.000 2.297 24 Q HA -0.303 4.025 4.340 -0.020 0.000 0.208 24 Q C 1.260 177.251 176.000 -0.015 0.000 0.981 24 Q CA 2.369 58.172 55.803 0.001 0.000 0.876 24 Q CB -0.287 28.448 28.738 -0.005 0.000 0.921 24 Q HN 0.020 8.345 8.270 0.091 0.000 0.446 25 Q N -4.486 115.322 119.800 0.014 0.000 2.247 25 Q HA 0.076 4.405 4.340 -0.018 0.000 0.211 25 Q C 0.704 176.684 176.000 -0.034 0.000 0.861 25 Q CA -0.411 55.407 55.803 0.026 0.000 0.949 25 Q CB 0.838 29.601 28.738 0.040 0.000 1.115 25 Q HN -0.543 7.602 8.270 0.057 0.160 0.507 26 L N -0.608 120.483 121.223 -0.220 0.000 2.109 26 L HA -0.078 3.200 4.340 -1.769 0.000 0.207 26 L C 0.994 177.564 176.870 -0.500 0.000 1.086 26 L CA 1.422 55.799 54.840 -0.773 0.000 0.760 26 L CB 0.554 42.267 42.059 -0.577 0.000 0.910 26 L HN -0.302 7.687 8.230 -0.081 0.192 0.437 27 R N -3.763 116.584 120.500 -0.256 0.000 1.706 27 R HA -0.472 3.789 4.340 -0.131 0.000 0.091 27 R C -0.804 175.397 176.300 -0.164 0.000 0.932 27 R CA 2.156 58.149 56.100 -0.177 0.000 1.944 27 R CB -1.076 29.131 30.300 -0.157 0.000 0.506 27 R HN 0.049 8.204 8.270 -0.191 0.000 0.707 28 D N -2.650 117.623 120.400 -0.211 0.000 10.877 28 D HA -0.152 4.377 4.640 -0.185 0.000 0.363 28 D C -1.095 175.138 176.300 -0.111 0.000 3.090 28 D CA 1.142 55.045 54.000 -0.161 0.000 2.557 28 D CB -0.493 40.234 40.800 -0.122 0.000 1.149 28 D HN -0.261 7.845 8.370 -0.300 0.084 0.960 29 P HA -0.045 4.337 4.420 -0.064 0.000 0.213 29 P C -0.779 176.487 177.300 -0.056 0.000 1.170 29 P CA 1.559 64.620 63.100 -0.066 0.000 0.889 29 P CB 0.626 32.293 31.700 -0.056 0.000 0.782 30 R N -2.199 118.268 120.500 -0.055 0.000 3.179 30 R HA 0.151 4.467 4.340 -0.039 0.000 0.231 30 R C -1.949 174.323 176.300 -0.047 0.000 1.796 30 R CA -0.254 55.820 56.100 -0.043 0.000 1.233 30 R CB 1.042 31.323 30.300 -0.032 0.000 1.545 30 R HN -0.349 7.884 8.270 -0.061 0.000 0.552 31 L N 2.253 123.452 121.223 -0.040 0.000 2.342 31 L HA 0.255 4.575 4.340 -0.034 0.000 0.276 31 L C -1.037 175.844 176.870 0.019 0.000 0.997 31 L CA -0.434 54.397 54.840 -0.014 0.000 0.838 31 L CB 2.056 44.108 42.059 -0.010 0.000 1.224 31 L HN 0.200 8.402 8.230 -0.047 0.000 0.416 32 K N 7.016 127.475 120.400 0.098 0.000 2.095 32 K HA -0.095 4.143 4.320 -0.136 0.000 0.258 32 K C 0.616 177.205 176.600 -0.018 0.000 1.120 32 K CA 0.371 56.656 56.287 -0.004 0.000 1.026 32 K CB -0.967 31.595 32.500 0.105 0.000 1.256 32 K HN 0.472 8.823 8.250 0.168 0.000 0.360 33 K N 2.744 123.090 120.400 -0.091 0.000 2.362 33 K HA -0.270 4.044 4.320 -0.009 0.000 0.200 33 K C 0.904 177.412 176.600 -0.153 0.000 1.046 33 K CA 2.605 58.843 56.287 -0.082 0.000 0.952 33 K CB -0.099 32.347 32.500 -0.088 0.000 0.753 33 K HN -0.223 7.962 8.250 -0.108 0.000 0.466 34 D N -2.378 117.837 120.400 -0.310 0.000 2.348 34 D HA -0.077 4.456 4.640 -0.177 0.000 0.216 34 D C 0.267 176.481 176.300 -0.143 0.000 0.970 34 D CA 1.833 55.639 54.000 -0.322 0.000 0.889 34 D CB -0.691 39.794 40.800 -0.525 0.000 0.912 34 D HN 0.131 8.210 8.370 -0.401 0.050 0.524 35 F N -2.150 117.705 119.950 -0.159 0.000 2.881 35 F HA 0.240 4.578 4.527 -0.314 0.000 0.343 35 F C -2.072 173.413 175.800 -0.524 0.000 1.233 35 F CA -2.735 55.035 58.000 -0.384 0.000 1.262 35 F CB -0.449 38.231 39.000 -0.534 0.000 0.980 35 F HN -0.417 7.584 8.300 -0.209 0.174 0.506 36 V N -1.431 118.431 119.914 -0.086 0.000 3.232 36 V HA 0.368 4.664 4.120 -0.040 -0.200 0.303 36 V C -1.934 174.116 176.094 -0.073 0.000 1.311 36 V CA -1.962 60.323 62.300 -0.027 0.000 1.061 36 V CB 3.562 35.493 31.823 0.180 0.000 1.085 36 V HN -0.852 7.247 8.190 -0.059 0.056 0.447 37 T N -0.054 114.474 114.554 -0.044 0.000 2.787 37 T HA 0.242 4.403 4.350 -0.315 0.000 0.297 37 T C -1.908 172.810 174.700 0.030 0.000 1.221 37 T CA -1.884 60.143 62.100 -0.122 0.000 1.006 37 T CB 2.452 71.306 68.868 -0.024 0.000 1.328 37 T HN -0.538 7.737 8.240 0.058 0.000 0.509 38 F N 0.879 120.901 119.950 0.120 0.000 2.382 38 F HA 0.677 5.486 4.527 0.164 -0.184 0.361 38 F C -0.766 175.100 175.800 0.110 0.000 1.109 38 F CA -2.439 55.643 58.000 0.137 0.000 1.031 38 F CB -0.039 39.047 39.000 0.143 0.000 1.234 38 F HN 0.377 8.677 8.300 -0.000 0.000 0.445 39 S N 3.303 119.167 115.700 0.274 0.000 2.559 39 S HA 0.076 4.624 4.470 0.131 0.000 0.212 39 S C -0.071 174.581 174.600 0.086 0.000 0.994 39 S CA 0.997 59.286 58.200 0.149 0.000 0.903 39 S CB 1.829 65.097 63.200 0.112 0.000 0.861 39 S HN -0.223 8.278 8.310 0.318 0.000 0.601 40 R N 2.252 122.768 120.500 0.027 0.000 2.308 40 R HA 0.097 4.339 4.340 -0.164 0.000 0.305 40 R C -2.025 174.195 176.300 -0.133 0.000 1.053 40 R CA -0.087 55.886 56.100 -0.211 0.000 0.957 40 R CB 0.951 30.878 30.300 -0.622 0.000 1.022 40 R HN -0.213 8.125 8.270 0.113 0.000 0.461 41 V N 5.505 125.349 119.914 -0.116 0.000 2.638 41 V HA 0.744 5.109 4.120 0.069 -0.204 0.306 41 V C -1.140 174.924 176.094 -0.049 0.000 1.052 41 V CA -1.446 60.844 62.300 -0.015 0.000 0.885 41 V CB 3.359 35.196 31.823 0.023 0.000 0.999 41 V HN 0.342 8.451 8.190 -0.135 0.000 0.424 42 E N 6.386 126.599 120.200 0.022 0.000 2.281 42 E HA 0.297 4.784 4.350 -0.004 -0.139 0.266 42 E C -1.800 174.838 176.600 0.064 0.000 0.893 42 E CA -1.339 55.076 56.400 0.026 0.000 0.798 42 E CB 3.859 33.572 29.700 0.021 0.000 1.245 42 E HN 0.610 9.036 8.360 0.109 0.000 0.410 43 L N 4.814 126.059 121.223 0.038 0.000 2.421 43 L HA 0.365 4.870 4.340 0.054 -0.132 0.263 43 L C -0.635 176.269 176.870 0.056 0.000 1.122 43 L CA -0.296 54.569 54.840 0.041 0.000 0.804 43 L CB 1.462 43.528 42.059 0.011 0.000 1.150 43 L HN 0.522 9.152 8.230 0.021 -0.388 0.457 44 S N 0.058 115.806 115.700 0.080 0.000 2.626 44 S HA -0.128 4.400 4.470 0.096 0.000 0.257 44 S C 1.754 176.393 174.600 0.064 0.000 1.288 44 S CA 0.787 59.048 58.200 0.102 0.000 0.980 44 S CB 0.954 64.275 63.200 0.201 0.000 0.975 44 S HN 0.187 8.444 8.310 0.084 0.103 0.577 45 K N 1.229 121.667 120.400 0.064 0.000 1.987 45 K HA -0.316 4.021 4.320 0.029 0.000 0.216 45 K C 0.320 176.944 176.600 0.039 0.000 1.051 45 K CA 2.971 59.283 56.287 0.042 0.000 0.942 45 K CB 0.009 32.532 32.500 0.040 0.000 0.722 45 K HN 0.327 8.625 8.250 0.080 0.000 0.444 46 D N -3.213 117.215 120.400 0.048 0.000 2.370 46 D HA 0.102 4.756 4.640 0.023 0.000 0.230 46 D C -0.647 175.657 176.300 0.007 0.000 1.143 46 D CA -0.937 53.080 54.000 0.029 0.000 0.834 46 D CB -0.257 40.563 40.800 0.033 0.000 0.944 46 D HN 0.095 8.508 8.370 0.071 0.000 0.504 47 K N -4.990 115.417 120.400 0.011 0.000 3.104 47 K HA -0.417 3.971 4.320 -0.000 -0.069 0.285 47 K C -1.131 175.418 176.600 -0.086 0.000 1.136 47 K CA 1.325 57.600 56.287 -0.019 0.000 0.842 47 K CB -1.423 31.063 32.500 -0.024 0.000 1.217 47 K HN -0.367 7.682 8.250 0.029 0.219 0.467 48 R N -6.716 113.717 120.500 -0.112 0.000 2.276 48 R HA -0.124 4.019 4.340 -0.327 0.000 0.203 48 R C -0.062 175.729 176.300 -0.848 0.000 1.017 48 R CA 0.874 56.757 56.100 -0.361 0.000 1.010 48 R CB 0.184 30.332 30.300 -0.253 0.000 0.900 48 R HN 0.018 8.208 8.270 -0.017 0.070 0.469 49 Y N -4.329 115.955 120.300 -0.027 0.000 2.570 49 Y HA 0.113 4.733 4.550 -0.051 -0.101 0.345 49 Y C -1.974 173.909 175.900 -0.028 0.000 1.014 49 Y CA -1.220 56.862 58.100 -0.030 0.000 1.063 49 Y CB 3.862 42.318 38.460 -0.007 0.000 1.272 49 Y HN -0.610 7.590 8.280 -0.040 0.056 0.477 50 A N 0.033 122.877 122.820 0.040 0.000 2.411 50 A HA 0.364 4.816 4.320 0.033 -0.112 0.285 50 A C -2.487 175.110 177.584 0.021 0.000 1.129 50 A CA -0.995 51.041 52.037 -0.001 0.000 0.736 50 A CB 2.472 21.417 19.000 -0.092 0.000 1.186 50 A HN 0.873 9.049 8.150 0.043 0.000 0.445 51 D N 6.254 126.743 120.400 0.148 0.000 2.280 51 D HA 0.518 5.539 4.640 0.386 -0.149 0.243 51 D C -0.821 175.668 176.300 0.315 0.000 1.129 51 D CA -0.542 53.664 54.000 0.343 0.000 0.848 51 D CB 1.585 42.636 40.800 0.418 0.000 1.107 51 D HN 0.575 8.914 8.370 0.143 0.117 0.471 52 V N 4.200 124.244 119.914 0.217 0.000 2.378 52 V HA 0.209 4.584 4.120 0.225 -0.121 0.288 52 V C -1.779 174.542 176.094 0.378 0.000 1.016 52 V CA -1.029 61.370 62.300 0.164 0.000 0.840 52 V CB 2.090 33.774 31.823 -0.231 0.000 0.994 52 V HN 0.855 9.084 8.190 0.064 0.000 0.431 53 Y N 7.324 127.724 120.300 0.167 0.000 2.404 53 Y HA 0.217 5.056 4.550 0.255 -0.136 0.344 53 Y C -0.925 175.125 175.900 0.250 0.000 0.970 53 Y CA -2.062 56.163 58.100 0.208 0.000 1.180 53 Y CB 0.263 38.814 38.460 0.151 0.000 1.138 53 Y HN 0.798 9.420 8.280 0.570 0.000 0.510 54 V N 4.818 124.964 119.914 0.388 0.000 2.350 54 V HA 0.339 4.977 4.120 0.598 -0.160 0.276 54 V C -0.847 175.448 176.094 0.334 0.000 1.028 54 V CA -0.969 61.590 62.300 0.432 0.000 0.860 54 V CB 0.608 32.657 31.823 0.377 0.000 0.990 54 V HN 0.849 9.228 8.190 0.316 0.000 0.453 55 S N 8.222 124.105 115.700 0.305 0.000 2.665 55 S HA 0.194 4.792 4.470 0.213 0.000 0.230 55 S C -1.021 173.695 174.600 0.194 0.000 1.326 55 S CA -2.278 56.052 58.200 0.217 0.000 1.055 55 S CB -0.765 62.533 63.200 0.164 0.000 1.178 55 S HN 0.099 8.606 8.310 0.327 0.000 0.489 56 F N 6.376 126.392 119.950 0.110 0.000 2.506 56 F HA -0.078 4.649 4.527 0.105 -0.137 0.351 56 F C -1.038 174.807 175.800 0.075 0.000 1.136 56 F CA 1.222 59.280 58.000 0.097 0.000 1.298 56 F CB 1.122 40.175 39.000 0.089 0.000 1.145 56 F HN -0.348 8.172 8.300 0.367 0.000 0.593 57 L N 4.130 124.864 121.223 -0.815 0.000 2.872 57 L HA 0.223 4.405 4.340 -0.264 0.000 0.245 57 L C -0.792 175.762 176.870 -0.527 0.000 1.211 57 L CA -0.908 53.627 54.840 -0.508 0.000 1.013 57 L CB 0.585 42.409 42.059 -0.392 0.000 1.326 57 L HN 0.583 7.720 8.230 -1.677 0.088 0.525 58 G N -2.188 106.398 108.800 -0.357 0.000 2.795 58 G HA2 0.266 4.177 3.960 -0.082 0.000 0.267 58 G HA3 0.266 4.515 3.960 0.481 0.000 0.267 58 G C -0.951 174.023 174.900 0.123 0.000 1.362 58 G CA -0.932 44.211 45.100 0.073 0.000 1.048 58 G HN -0.599 7.427 8.290 -0.269 0.103 0.547 59 T N -2.856 111.778 114.554 0.133 0.000 2.802 59 T HA 0.190 4.574 4.350 0.056 0.000 0.305 59 T C 0.128 174.902 174.700 0.123 0.000 1.053 59 T CA -2.469 59.685 62.100 0.091 0.000 1.058 59 T CB -0.132 68.773 68.868 0.062 0.000 0.988 59 T HN -0.313 8.028 8.240 0.168 0.000 0.539 60 P HA -0.140 4.340 4.420 0.101 0.000 0.221 60 P C 1.608 178.943 177.300 0.058 0.000 1.150 60 P CA 2.389 65.535 63.100 0.076 0.000 0.800 60 P CB 0.080 31.811 31.700 0.052 0.000 0.787 61 E N -1.542 118.685 120.200 0.045 0.000 2.051 61 E HA -0.278 4.083 4.350 0.018 0.000 0.192 61 E C 2.298 178.906 176.600 0.013 0.000 0.991 61 E CA 3.562 59.977 56.400 0.025 0.000 0.799 61 E CB -0.475 29.238 29.700 0.022 0.000 0.748 61 E HN 0.507 8.878 8.360 0.046 0.017 0.449 62 E N -1.501 118.718 120.200 0.032 0.000 2.051 62 E HA -0.353 3.967 4.350 -0.050 0.000 0.192 62 E C 2.165 178.702 176.600 -0.105 0.000 0.991 62 E CA 2.893 59.286 56.400 -0.013 0.000 0.799 62 E CB -0.179 29.580 29.700 0.098 0.000 0.748 62 E HN -0.368 8.029 8.360 0.062 0.000 0.449 63 R N -0.657 119.862 120.500 0.031 0.000 2.103 63 R HA -0.367 3.928 4.340 -0.076 0.000 0.242 63 R C 2.394 178.670 176.300 -0.040 0.000 1.142 63 R CA 3.387 59.509 56.100 0.038 0.000 0.960 63 R CB -0.164 30.253 30.300 0.194 0.000 0.858 63 R HN 0.218 8.394 8.270 0.129 0.171 0.439 64 K N -2.197 118.193 120.400 -0.017 0.000 2.032 64 K HA -0.345 4.245 4.320 -0.000 -0.270 0.209 64 K C 2.409 178.974 176.600 -0.059 0.000 1.048 64 K CA 3.643 59.918 56.287 -0.020 0.000 0.927 64 K CB -0.534 31.962 32.500 -0.006 0.000 0.712 64 K HN -0.350 7.897 8.250 0.004 0.006 0.441 65 E N -0.208 119.937 120.200 -0.091 0.000 2.130 65 E HA -0.348 3.958 4.350 -0.073 0.000 0.196 65 E C 1.786 178.299 176.600 -0.145 0.000 0.998 65 E CA 3.072 59.407 56.400 -0.107 0.000 0.806 65 E CB -0.334 29.297 29.700 -0.115 0.000 0.738 65 E HN -0.433 7.791 8.360 -0.088 0.083 0.459 66 T N -2.969 111.449 114.554 -0.227 0.000 2.881 66 T HA -0.274 3.935 4.350 -0.234 0.000 0.270 66 T C 1.684 176.300 174.700 -0.140 0.000 1.068 66 T CA 3.627 65.581 62.100 -0.244 0.000 1.131 66 T CB -0.131 68.491 68.868 -0.410 0.000 0.871 66 T HN -0.525 7.538 8.240 -0.281 0.008 0.479 67 V N 1.182 121.040 119.914 -0.093 0.000 2.548 67 V HA -0.328 3.743 4.120 -0.083 0.000 0.249 67 V C 1.788 177.845 176.094 -0.061 0.000 1.055 67 V CA 3.404 65.667 62.300 -0.062 0.000 1.065 67 V CB -0.888 30.928 31.823 -0.012 0.000 0.681 67 V HN -0.239 7.747 8.190 -0.087 0.152 0.462 68 E N 0.429 120.597 120.200 -0.054 0.000 2.072 68 E HA -0.264 4.075 4.350 -0.017 0.000 0.190 68 E C 2.683 179.258 176.600 -0.042 0.000 0.982 68 E CA 3.059 59.438 56.400 -0.035 0.000 0.803 68 E CB -0.233 29.449 29.700 -0.030 0.000 0.755 68 E HN -0.772 7.552 8.360 -0.061 0.000 0.453 69 I N 0.299 120.828 120.570 -0.067 0.000 2.208 69 I HA -0.488 3.654 4.170 -0.046 0.000 0.245 69 I C 1.778 177.854 176.117 -0.069 0.000 1.097 69 I CA 4.187 65.448 61.300 -0.065 0.000 1.363 69 I CB -0.412 37.538 38.000 -0.083 0.000 1.051 69 I HN -0.739 7.422 8.210 -0.082 0.000 0.413 70 L N -0.517 120.614 121.223 -0.153 0.000 2.017 70 L HA -0.375 3.802 4.340 -0.272 0.000 0.208 70 L C 2.222 178.999 176.870 -0.155 0.000 1.073 70 L CA 2.915 57.535 54.840 -0.367 0.000 0.745 70 L CB -1.322 40.241 42.059 -0.827 0.000 0.894 70 L HN 0.158 8.295 8.230 -0.156 0.000 0.432 71 N N -2.582 116.118 118.700 -0.001 0.000 2.309 71 N HA -0.276 4.642 4.740 0.297 0.000 0.182 71 N C 1.965 177.546 175.510 0.118 0.000 1.018 71 N CA 2.668 55.801 53.050 0.138 0.000 0.876 71 N CB 0.223 38.757 38.487 0.078 0.000 0.972 71 N HN -0.060 8.115 8.380 -0.050 0.175 0.434 72 R N -0.900 119.641 120.500 0.068 0.000 2.070 72 R HA -0.260 4.120 4.340 0.067 0.000 0.233 72 R C 1.995 178.366 176.300 0.118 0.000 1.137 72 R CA 2.868 59.008 56.100 0.067 0.000 0.945 72 R CB 0.114 30.427 30.300 0.023 0.000 0.845 72 R HN -0.006 8.269 8.270 0.030 0.013 0.430 73 A N -1.700 121.207 122.820 0.144 0.000 2.248 73 A HA -0.230 4.174 4.320 0.141 0.000 0.210 73 A C 1.201 179.087 177.584 0.503 0.000 1.174 73 A CA 1.723 53.908 52.037 0.246 0.000 0.750 73 A CB -0.953 18.198 19.000 0.251 0.000 0.780 73 A HN -0.023 8.126 8.150 0.089 0.054 0.478 74 K N -0.527 120.158 120.400 0.475 0.000 2.077 74 K HA -0.415 4.384 4.320 0.798 0.000 0.213 74 K C 2.187 179.022 176.600 0.391 0.000 1.051 74 K CA 3.878 60.474 56.287 0.516 0.000 0.929 74 K CB -0.413 32.264 32.500 0.294 0.000 0.715 74 K HN -0.449 7.840 8.250 0.356 0.174 0.451 75 G N -2.961 105.998 108.800 0.265 0.000 2.418 75 G HA2 -0.272 3.769 3.960 0.137 0.000 0.217 75 G HA3 -0.272 3.776 3.960 0.147 0.000 0.217 75 G C 0.791 175.807 174.900 0.193 0.000 1.158 75 G CA 1.835 47.044 45.100 0.183 0.000 0.771 75 G HN -0.046 8.383 8.290 0.231 0.000 0.545 76 F N 3.499 123.490 119.950 0.069 0.000 2.095 76 F HA -0.373 4.146 4.527 -0.014 0.000 0.298 76 F C 1.244 177.037 175.800 -0.012 0.000 1.104 76 F CA 2.820 60.800 58.000 -0.033 0.000 1.232 76 F CB 0.171 39.073 39.000 -0.164 0.000 0.987 76 F HN -0.754 7.766 8.300 0.367 0.000 0.475 77 F N -1.215 118.857 119.950 0.203 0.000 2.051 77 F HA -0.507 4.027 4.527 0.013 0.000 0.296 77 F C 2.074 177.910 175.800 0.060 0.000 1.122 77 F CA 4.740 62.828 58.000 0.146 0.000 1.201 77 F CB -0.341 38.888 39.000 0.381 0.000 0.978 77 F HN -0.561 8.063 8.300 0.540 0.000 0.472 78 R N -1.800 118.849 120.500 0.247 0.000 2.115 78 R HA -0.330 4.061 4.340 0.084 0.000 0.230 78 R C 2.391 178.708 176.300 0.029 0.000 1.111 78 R CA 3.235 59.393 56.100 0.098 0.000 0.976 78 R CB -0.052 30.279 30.300 0.052 0.000 0.870 78 R HN 0.190 8.649 8.270 0.315 0.000 0.445 79 T N 0.404 114.970 114.554 0.020 0.000 2.821 79 T HA -0.293 4.043 4.350 -0.022 0.000 0.267 79 T C 1.352 176.044 174.700 -0.012 0.000 1.046 79 T CA 4.445 66.538 62.100 -0.011 0.000 1.139 79 T CB -0.163 68.701 68.868 -0.007 0.000 0.871 79 T HN -0.069 8.194 8.240 0.038 0.000 0.454 80 F N 1.284 121.131 119.950 -0.170 0.000 2.126 80 F HA -0.268 4.168 4.527 -0.151 0.000 0.299 80 F C 1.803 177.561 175.800 -0.071 0.000 1.096 80 F CA 2.467 60.372 58.000 -0.158 0.000 1.255 80 F CB -0.107 38.748 39.000 -0.241 0.000 0.997 80 F HN -0.856 7.457 8.300 0.022 0.000 0.479 81 I N -1.352 119.086 120.570 -0.220 0.000 2.286 81 I HA -0.492 3.590 4.170 -0.451 -0.183 0.248 81 I C 1.244 177.219 176.117 -0.238 0.000 1.115 81 I CA 3.366 64.503 61.300 -0.272 0.000 1.392 81 I CB -0.770 37.170 38.000 -0.099 0.000 1.065 81 I HN -0.564 7.648 8.210 0.004 0.000 0.418 82 A N -3.356 119.370 122.820 -0.157 0.000 2.216 82 A HA -0.146 4.106 4.320 -0.113 0.000 0.214 82 A C 0.289 177.797 177.584 -0.126 0.000 1.160 82 A CA 1.649 53.614 52.037 -0.120 0.000 0.725 82 A CB -0.528 18.425 19.000 -0.079 0.000 0.784 82 A HN -0.430 7.562 8.150 -0.116 0.088 0.472 83 K N -2.097 118.189 120.400 -0.190 0.000 2.062 83 K HA -0.207 4.057 4.320 -0.093 0.000 0.205 83 K C 0.710 177.196 176.600 -0.189 0.000 1.051 83 K CA 2.496 58.682 56.287 -0.168 0.000 0.941 83 K CB 0.505 32.903 32.500 -0.171 0.000 0.719 83 K HN -0.120 7.787 8.250 -0.265 0.184 0.440 84 N N -2.894 115.631 118.700 -0.292 0.000 2.240 84 N HA -0.059 4.578 4.740 -0.172 0.000 0.187 84 N C 0.779 176.201 175.510 -0.148 0.000 1.042 84 N CA 1.203 54.113 53.050 -0.233 0.000 0.861 84 N CB 0.106 38.396 38.487 -0.329 0.000 1.026 84 N HN -0.650 7.391 8.380 -0.413 0.091 0.441 85 L N 2.045 123.179 121.223 -0.148 0.000 2.530 85 L HA -0.113 4.179 4.340 -0.079 0.000 0.273 85 L C 0.008 176.835 176.870 -0.071 0.000 1.141 85 L CA 0.428 55.210 54.840 -0.096 0.000 0.905 85 L CB -0.780 41.221 42.059 -0.096 0.000 1.202 85 L HN 0.132 8.244 8.230 -0.196 0.000 0.473 86 R N 5.148 125.619 120.500 -0.049 0.000 2.853 86 R HA -0.143 4.183 4.340 -0.024 0.000 0.238 86 R C -0.892 175.399 176.300 -0.015 0.000 1.538 86 R CA 0.479 56.563 56.100 -0.027 0.000 1.166 86 R CB -1.209 29.079 30.300 -0.020 0.000 1.201 86 R HN 0.381 8.622 8.270 -0.049 0.000 0.606 87 L N 1.665 122.882 121.223 -0.010 0.000 2.409 87 L HA 0.263 4.624 4.340 0.035 0.000 0.255 87 L C -0.336 176.569 176.870 0.058 0.000 1.027 87 L CA -0.833 54.017 54.840 0.016 0.000 0.834 87 L CB 1.949 43.998 42.059 -0.016 0.000 1.426 87 L HN -0.405 7.787 8.230 -0.019 0.027 0.411 88 Y N 2.057 122.333 120.300 -0.040 0.000 2.034 88 Y HA -0.107 4.424 4.550 -0.033 0.000 0.269 88 Y C -0.176 175.699 175.900 -0.041 0.000 1.125 88 Y CA 1.935 60.014 58.100 -0.036 0.000 1.097 88 Y CB 0.090 38.532 38.460 -0.030 0.000 0.978 88 Y HN -0.352 8.041 8.280 0.188 0.000 0.480 89 V N -3.021 116.562 119.914 -0.552 0.000 2.966 89 V HA 0.232 4.095 4.120 -0.429 0.000 0.317 89 V C -1.813 174.121 176.094 -0.266 0.000 1.070 89 V CA -1.020 60.972 62.300 -0.514 0.000 1.008 89 V CB 2.097 33.506 31.823 -0.690 0.000 1.070 89 V HN -0.598 7.329 8.190 -0.438 0.000 0.457 90 A N 2.366 125.054 122.820 -0.220 0.000 2.311 90 A HA 0.456 4.683 4.320 -0.156 0.000 0.334 90 A C -1.821 175.639 177.584 -0.206 0.000 1.139 90 A CA -2.109 49.824 52.037 -0.173 0.000 0.830 90 A CB 0.233 19.154 19.000 -0.132 0.000 1.234 90 A HN 0.197 8.210 8.150 -0.228 0.000 0.483 91 P HA -0.099 4.239 4.420 -0.388 -0.150 0.270 91 P C -1.079 176.064 177.300 -0.261 0.000 1.223 91 P CA -0.893 62.037 63.100 -0.284 0.000 0.785 91 P CB 0.767 32.332 31.700 -0.225 0.000 0.923 92 E N 1.083 121.082 120.200 -0.334 0.000 2.081 92 E HA -0.061 4.204 4.350 -0.141 0.000 0.270 92 E C -0.685 175.824 176.600 -0.152 0.000 1.180 92 E CA -0.545 55.756 56.400 -0.164 0.000 0.926 92 E CB -0.092 29.613 29.700 0.008 0.000 1.035 92 E HN -0.231 7.768 8.360 -0.601 0.000 0.418 93 I N 7.394 127.819 120.570 -0.243 0.000 2.577 93 I HA -0.167 3.943 4.170 -0.393 -0.176 0.299 93 I C -0.224 175.517 176.117 -0.627 0.000 1.157 93 I CA -0.403 60.620 61.300 -0.461 0.000 1.418 93 I CB -2.332 35.346 38.000 -0.536 0.000 1.467 93 I HN -0.128 7.961 8.210 -0.201 0.000 0.624 94 R N 7.378 127.583 120.500 -0.490 0.000 2.210 94 R HA 0.143 4.173 4.340 -0.516 0.000 0.338 94 R C -1.230 174.512 176.300 -0.930 0.000 1.062 94 R CA -1.392 54.337 56.100 -0.617 0.000 0.902 94 R CB 0.458 30.500 30.300 -0.429 0.000 1.050 94 R HN 0.511 8.589 8.270 -0.320 0.000 0.461 95 F N 4.425 124.013 119.950 -0.604 0.000 2.412 95 F HA 0.369 4.824 4.527 -0.398 -0.166 0.348 95 F C 0.678 176.068 175.800 -0.683 0.000 1.102 95 F CA -0.407 57.284 58.000 -0.515 0.000 1.196 95 F CB 0.936 39.723 39.000 -0.355 0.000 1.144 95 F HN 0.275 8.305 8.300 -0.450 0.000 0.541 96 Y N -0.364 119.976 120.300 0.067 0.000 2.553 96 Y HA 0.194 4.740 4.550 -0.007 0.000 0.347 96 Y C -1.199 174.702 175.900 0.000 0.000 1.019 96 Y CA -1.724 56.358 58.100 -0.030 0.000 1.032 96 Y CB 3.934 42.279 38.460 -0.191 0.000 1.284 96 Y HN 0.719 9.091 8.280 0.153 0.000 0.466 97 E N 0.100 120.395 120.200 0.160 0.000 2.346 97 E HA -0.118 4.485 4.350 0.170 -0.151 0.317 97 E C -0.582 176.079 176.600 0.102 0.000 1.404 97 E CA -0.823 55.657 56.400 0.134 0.000 1.534 97 E CB -2.102 27.662 29.700 0.107 0.000 1.309 97 E HN 0.418 8.872 8.360 0.156 0.000 0.499 98 D N 0.357 120.816 120.400 0.099 0.000 3.205 98 D HA -0.277 4.406 4.640 0.072 0.000 0.227 98 D C -1.292 174.991 176.300 -0.029 0.000 1.171 98 D CA 1.362 55.417 54.000 0.091 0.000 0.929 98 D CB -0.285 40.646 40.800 0.219 0.000 0.900 98 D HN -0.096 8.340 8.370 0.152 0.025 0.404 99 K N 2.182 122.405 120.400 -0.295 0.000 2.753 99 K HA 0.201 4.462 4.320 -0.098 0.000 0.185 99 K C -0.463 175.922 176.600 -0.358 0.000 1.071 99 K CA -0.960 55.182 56.287 -0.243 0.000 0.999 99 K CB 0.171 32.554 32.500 -0.194 0.000 1.244 99 K HN -0.083 7.774 8.250 -0.655 0.000 0.594 100 G N 0.992 109.749 108.800 -0.072 0.000 2.519 100 G HA2 0.064 4.052 3.960 0.047 0.000 0.306 100 G HA3 0.064 4.203 3.960 0.298 0.000 0.306 100 G C -0.634 174.273 174.900 0.012 0.000 0.965 100 G CA -0.053 45.105 45.100 0.096 0.000 1.291 100 G HN 0.131 8.463 8.290 0.069 0.000 0.450 101 I N 4.799 125.338 120.570 -0.052 0.000 2.560 101 I HA 0.215 4.375 4.170 -0.018 0.000 0.278 101 I C -1.320 174.766 176.117 -0.051 0.000 1.089 101 I CA -0.640 60.634 61.300 -0.043 0.000 1.086 101 I CB 2.060 40.029 38.000 -0.052 0.000 1.202 101 I HN -0.393 7.754 8.210 -0.105 0.000 0.471 102 E N 9.126 129.308 120.200 -0.030 0.000 2.341 102 E HA -0.150 4.177 4.350 -0.039 0.000 0.256 102 E C -1.122 175.458 176.600 -0.033 0.000 1.125 102 E CA 0.928 57.310 56.400 -0.031 0.000 0.939 102 E CB -0.464 29.225 29.700 -0.018 0.000 0.991 102 E HN 0.383 8.734 8.360 -0.016 0.000 0.458 103 A N 4.900 127.695 122.820 -0.042 0.000 1.586 103 A HA 0.074 4.376 4.320 -0.030 0.000 0.194 103 A C -0.381 177.178 177.584 -0.042 0.000 1.991 103 A CA -0.017 51.999 52.037 -0.036 0.000 1.590 103 A CB 0.761 19.741 19.000 -0.033 0.000 1.564 103 A HN 0.592 8.712 8.150 -0.049 0.000 0.295 104 S N -1.859 113.808 115.700 -0.056 0.000 2.715 104 S HA 0.409 4.851 4.470 -0.047 0.000 0.307 104 S C 0.161 174.718 174.600 -0.072 0.000 1.119 104 S CA -0.644 57.522 58.200 -0.057 0.000 0.937 104 S CB 1.451 64.617 63.200 -0.056 0.000 1.150 104 S HN -0.196 8.074 8.310 -0.067 0.000 0.521 105 V N 0.816 120.690 119.914 -0.067 0.000 4.178 105 V HA 0.168 4.232 4.120 -0.094 0.000 0.173 105 V C -0.347 175.711 176.094 -0.060 0.000 1.265 105 V CA -0.304 61.950 62.300 -0.076 0.000 1.269 105 V CB 0.662 32.438 31.823 -0.078 0.000 1.466 105 V HN -0.074 8.082 8.190 -0.056 0.000 0.573 106 K N 0.000 120.363 120.400 -0.062 0.000 2.780 106 K HA 0.000 4.285 4.320 -0.059 0.000 0.191 106 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 106 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 106 K HN 0.000 8.209 8.250 -0.069 0.000 0.543