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 1nmi_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPKKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 4.375 4.350 0.041 0.000 0.228 -5 T C 0.000 174.743 174.700 0.071 0.000 1.109 -5 T CA 0.000 62.132 62.100 0.052 0.000 1.349 -5 T CB 0.000 68.900 68.868 0.053 0.000 0.612 -4 E N 0.768 121.006 120.200 0.063 0.000 2.436 -4 E HA 0.202 4.604 4.350 0.087 0.000 0.262 -4 E C -1.720 174.964 176.600 0.139 0.000 1.063 -4 E CA -0.490 55.956 56.400 0.077 0.000 0.944 -4 E CB 0.774 30.491 29.700 0.029 0.000 0.950 -4 E HN 0.301 8.688 8.360 0.045 0.000 0.444 -3 F N 3.431 123.385 119.950 0.006 0.000 2.415 -3 F HA 0.176 4.712 4.527 0.014 0.000 0.348 -3 F C -1.023 174.776 175.800 -0.001 0.000 1.119 -3 F CA -0.692 57.312 58.000 0.006 0.000 1.069 -3 F CB 1.313 40.315 39.000 0.003 0.000 1.124 -3 F HN 0.155 8.584 8.300 0.216 0.000 0.472 -2 K N 6.677 126.732 120.400 -0.574 0.000 2.132 -2 K HA 0.335 4.392 4.320 -0.439 0.000 0.241 -2 K C -2.026 174.004 176.600 -0.950 0.000 1.000 -2 K CA -1.651 54.296 56.287 -0.567 0.000 0.911 -2 K CB 2.759 35.101 32.500 -0.264 0.000 1.093 -2 K HN 0.595 8.934 8.250 -0.429 -0.347 0.460 2 S N 0.518 116.185 115.700 -0.055 0.000 2.541 2 S HA 0.157 4.596 4.470 -0.052 0.000 0.219 2 S C 0.552 175.148 174.600 -0.006 0.000 1.025 2 S CA 0.979 59.155 58.200 -0.041 0.000 0.917 2 S CB 1.571 64.743 63.200 -0.047 0.000 0.859 2 S HN 0.363 9.036 8.310 -0.032 -0.382 0.584 3 A N 1.066 123.899 122.820 0.022 0.000 2.016 3 A HA 0.046 4.385 4.320 0.033 0.000 0.217 3 A C -0.654 176.976 177.584 0.077 0.000 1.162 3 A CA 0.905 52.970 52.037 0.046 0.000 0.662 3 A CB 0.187 19.221 19.000 0.057 0.000 0.812 3 A HN 0.148 8.692 8.150 0.027 -0.378 0.450 4 K N -4.917 115.545 120.400 0.103 0.000 3.156 4 K HA -0.439 4.103 4.320 0.262 -0.065 0.266 4 K C -0.598 176.186 176.600 0.308 0.000 0.966 4 K CA 1.296 57.710 56.287 0.213 0.000 0.719 4 K CB -3.474 29.087 32.500 0.102 0.000 1.333 4 K HN -0.070 8.704 8.250 0.084 -0.474 0.468 5 K N -2.047 118.488 120.400 0.225 0.000 2.360 5 K HA 0.135 4.510 4.320 0.092 0.000 0.196 5 K C 1.422 178.081 176.600 0.098 0.000 1.049 5 K CA 0.485 56.849 56.287 0.130 0.000 1.049 5 K CB 0.334 32.887 32.500 0.089 0.000 0.881 5 K HN 0.384 9.157 8.250 0.213 -0.395 0.542 6 G N 0.656 109.598 108.800 0.236 0.000 2.606 6 G HA2 -0.442 3.637 3.960 0.197 0.000 0.221 6 G HA3 -0.442 3.899 3.960 0.406 -0.138 0.221 6 G C 0.350 175.236 174.900 -0.024 0.000 1.152 6 G CA 2.894 48.122 45.100 0.214 0.000 0.765 6 G HN 0.591 9.565 8.290 0.347 -0.475 0.595 7 A N -1.455 121.013 122.820 -0.587 0.000 2.119 7 A HA -0.252 3.852 4.320 -0.360 0.000 0.217 7 A C 1.561 179.013 177.584 -0.221 0.000 1.153 7 A CA 1.931 53.600 52.037 -0.613 0.000 0.692 7 A CB -0.757 17.494 19.000 -1.248 0.000 0.799 7 A HN 0.401 7.895 8.150 -1.068 0.014 0.458 8 T N 1.324 115.796 114.554 -0.135 0.000 3.034 8 T HA -0.013 4.328 4.350 -0.014 0.000 0.248 8 T C 1.822 176.538 174.700 0.027 0.000 1.040 8 T CA 3.205 65.286 62.100 -0.032 0.000 1.107 8 T CB 0.209 69.054 68.868 -0.038 0.000 0.932 8 T HN 0.128 8.103 8.240 -0.156 0.171 0.474 9 L N 3.195 124.446 121.223 0.045 0.000 1.990 9 L HA -0.368 4.001 4.340 0.048 0.000 0.213 9 L C 2.331 179.244 176.870 0.071 0.000 1.072 9 L CA 3.804 58.685 54.840 0.068 0.000 0.755 9 L CB -0.132 41.989 42.059 0.103 0.000 0.889 9 L HN 0.415 8.474 8.230 0.032 0.190 0.432 10 F N -0.943 118.994 119.950 -0.022 0.000 2.063 10 F HA -0.394 4.130 4.527 -0.005 0.000 0.298 10 F C 1.322 177.094 175.800 -0.048 0.000 1.109 10 F CA 3.223 61.206 58.000 -0.027 0.000 1.212 10 F CB -0.152 38.826 39.000 -0.037 0.000 0.973 10 F HN 0.501 8.825 8.300 0.221 0.109 0.480 11 K N -6.641 113.906 120.400 0.244 0.000 2.360 11 K HA -0.288 4.159 4.320 0.212 0.000 0.201 11 K C 0.527 177.123 176.600 -0.007 0.000 1.046 11 K CA 1.965 58.334 56.287 0.136 0.000 0.940 11 K CB 0.082 32.640 32.500 0.096 0.000 0.748 11 K HN -0.234 8.103 8.250 0.257 0.067 0.465 12 T N -8.958 105.568 114.554 -0.048 0.000 3.091 12 T HA 0.178 4.483 4.350 -0.076 0.000 0.277 12 T C -0.033 174.580 174.700 -0.145 0.000 0.996 12 T CA -0.343 61.712 62.100 -0.075 0.000 0.897 12 T CB 1.316 70.165 68.868 -0.031 0.000 1.109 12 T HN -0.074 7.949 8.240 -0.029 0.200 0.534 13 R N -0.028 120.327 120.500 -0.243 0.000 3.275 13 R HA 0.393 4.616 4.340 -0.437 -0.146 0.154 13 R C 0.253 176.196 176.300 -0.595 0.000 0.843 13 R CA 1.852 57.713 56.100 -0.398 0.000 1.027 13 R CB 2.010 32.184 30.300 -0.210 0.000 1.423 13 R HN -0.126 7.864 8.270 -0.252 0.129 0.530 14 C N -0.108 118.773 119.300 -0.699 0.000 2.507 14 C HA 0.107 4.251 4.460 -0.526 0.000 0.280 14 C C 1.485 176.091 174.990 -0.640 0.000 1.345 14 C CA 1.491 60.002 59.018 -0.844 0.000 1.736 14 C CB 0.174 26.899 27.740 -1.693 0.000 2.060 14 C HN 0.106 7.781 8.230 -0.729 0.118 0.498 15 L N 0.795 121.670 121.223 -0.580 0.000 2.261 15 L HA -0.246 4.312 4.340 -0.010 -0.225 0.216 15 L C 1.774 178.565 176.870 -0.133 0.000 1.114 15 L CA 2.622 57.366 54.840 -0.161 0.000 0.777 15 L CB -0.012 42.043 42.059 -0.007 0.000 0.910 15 L HN 0.291 8.093 8.230 -0.713 0.000 0.440 16 Q N -2.571 117.106 119.800 -0.204 0.000 2.133 16 Q HA -0.488 3.770 4.340 -0.137 0.000 0.208 16 Q C 1.130 177.031 176.000 -0.165 0.000 0.991 16 Q CA 3.670 59.364 55.803 -0.182 0.000 0.867 16 Q CB 0.235 28.825 28.738 -0.246 0.000 0.911 16 Q HN 0.300 8.360 8.270 -0.285 0.039 0.417 17 C N -6.133 113.052 119.300 -0.192 0.000 3.685 17 C HA 0.420 4.739 4.460 -0.234 0.000 0.513 17 C C -0.564 174.265 174.990 -0.267 0.000 1.448 17 C CA 0.169 59.026 59.018 -0.268 0.000 2.275 17 C CB 2.355 29.873 27.740 -0.369 0.000 3.373 17 C HN 0.416 8.374 8.230 -0.205 0.149 0.627 18 H N -1.516 117.479 119.070 -0.126 0.000 2.908 18 H HA 0.568 5.091 4.556 -0.056 0.000 0.350 18 H C -1.442 173.961 175.328 0.125 0.000 1.217 18 H CA -0.836 55.192 56.048 -0.032 0.000 1.168 18 H CB 4.358 34.103 29.762 -0.028 0.000 1.891 18 H HN 0.480 8.666 8.280 0.032 0.114 0.566 19 T N -3.258 111.503 114.554 0.345 0.000 2.906 19 T HA 0.227 4.862 4.350 0.474 0.000 0.295 19 T C -0.142 174.688 174.700 0.216 0.000 1.075 19 T CA -2.314 59.978 62.100 0.320 0.000 1.005 19 T CB 2.721 71.688 68.868 0.164 0.000 1.136 19 T HN 0.024 8.440 8.240 0.294 0.000 0.498 20 V N -5.529 114.362 119.914 -0.038 0.000 3.477 20 V HA 0.261 4.379 4.120 -0.003 0.000 0.297 20 V C -1.147 174.927 176.094 -0.034 0.000 1.433 20 V CA -1.433 60.791 62.300 -0.126 0.000 1.052 20 V CB 0.704 32.259 31.823 -0.447 0.000 0.895 20 V HN 0.095 8.211 8.190 -0.123 0.000 0.438 21 E N 1.698 121.883 120.200 -0.024 0.000 2.422 21 E HA -0.161 4.176 4.350 -0.022 0.000 0.260 21 E C -0.212 176.374 176.600 -0.023 0.000 1.108 21 E CA -0.711 55.679 56.400 -0.016 0.000 0.943 21 E CB 0.599 30.287 29.700 -0.020 0.000 0.961 21 E HN -0.556 7.741 8.360 -0.011 0.056 0.443 22 K N 3.844 124.186 120.400 -0.097 0.000 2.245 22 K HA -0.329 3.628 4.320 -0.604 0.000 0.281 22 K C 0.096 176.547 176.600 -0.249 0.000 1.079 22 K CA 1.241 57.340 56.287 -0.313 0.000 1.000 22 K CB -0.847 31.485 32.500 -0.279 0.000 1.038 22 K HN 0.319 8.530 8.250 -0.066 0.000 0.430 23 G N 3.790 112.459 108.800 -0.218 0.000 2.273 23 G HA2 -0.374 3.580 3.960 -0.011 0.000 0.280 23 G HA3 -0.374 3.518 3.960 -0.114 0.000 0.280 23 G C 0.027 174.889 174.900 -0.064 0.000 1.047 23 G CA -0.037 45.008 45.100 -0.092 0.000 0.869 23 G HN -0.138 8.023 8.290 -0.214 0.000 0.502 24 G N -0.010 108.780 108.800 -0.016 0.000 2.699 24 G HA2 -0.019 3.923 3.960 -0.030 0.000 0.246 24 G HA3 -0.019 3.958 3.960 0.029 0.000 0.246 24 G C -2.301 172.601 174.900 0.004 0.000 1.219 24 G CA -1.477 43.622 45.100 -0.001 0.000 0.866 24 G HN -0.088 8.102 8.290 0.001 0.101 0.572 25 P HA -0.052 4.288 4.420 -0.133 0.000 0.271 25 P C -0.908 176.446 177.300 0.089 0.000 1.216 25 P CA 0.076 63.158 63.100 -0.029 0.000 0.771 25 P CB 0.842 32.529 31.700 -0.021 0.000 0.864 26 H N 4.775 123.807 119.070 -0.064 0.000 3.220 26 H HA -0.003 4.529 4.556 -0.147 -0.064 0.225 26 H C 0.171 175.374 175.328 -0.208 0.000 1.869 26 H CA -1.606 54.349 56.048 -0.156 0.000 1.428 26 H CB -2.555 27.107 29.762 -0.166 0.000 1.792 26 H HN 0.206 8.448 8.280 -0.064 0.000 0.595 27 K N 0.672 121.050 120.400 -0.036 0.000 1.988 27 K HA -0.326 3.974 4.320 -0.033 0.000 0.221 27 K C 0.363 176.885 176.600 -0.130 0.000 1.053 27 K CA 2.620 58.867 56.287 -0.066 0.000 0.959 27 K CB 0.406 32.877 32.500 -0.048 0.000 0.728 27 K HN 0.036 8.228 8.250 0.026 0.073 0.447 28 V N -6.067 113.704 119.914 -0.239 0.000 3.029 28 V HA 0.130 4.158 4.120 -0.153 0.000 0.230 28 V C -0.241 175.545 176.094 -0.514 0.000 1.254 28 V CA 0.922 63.065 62.300 -0.262 0.000 1.276 28 V CB 2.826 34.523 31.823 -0.209 0.000 1.080 28 V HN 0.104 8.036 8.190 -0.268 0.097 0.495 29 G N -2.501 105.884 108.800 -0.691 0.000 2.557 29 G HA2 0.537 3.857 3.960 -1.066 0.000 0.302 29 G HA3 0.537 4.001 3.960 -0.826 0.000 0.302 29 G C -3.075 171.369 174.900 -0.760 0.000 1.311 29 G CA -2.249 42.337 45.100 -0.858 0.000 1.030 29 G HN -0.004 7.784 8.290 -0.644 0.115 0.509 30 P HA -0.022 3.766 4.420 -1.054 0.000 0.279 30 P C -1.108 176.157 177.300 -0.059 0.000 1.282 30 P CA -1.321 61.431 63.100 -0.580 0.000 0.788 30 P CB 1.596 32.981 31.700 -0.525 0.000 1.139 31 N N -1.736 116.976 118.700 0.020 0.000 2.503 31 N HA -0.125 4.886 4.740 0.185 -0.160 0.267 31 N C 0.016 175.574 175.510 0.079 0.000 1.214 31 N CA 1.186 54.337 53.050 0.167 0.000 0.959 31 N CB 1.257 39.911 38.487 0.278 0.000 1.142 31 N HN -0.480 7.775 8.380 -0.209 0.000 0.455 32 L N -0.178 121.076 121.223 0.052 0.000 2.808 32 L HA 0.213 4.494 4.340 -0.098 0.000 0.246 32 L C -1.120 175.745 176.870 -0.008 0.000 1.153 32 L CA -1.954 52.855 54.840 -0.052 0.000 0.956 32 L CB 0.247 42.233 42.059 -0.122 0.000 1.270 32 L HN 0.533 8.814 8.230 0.086 0.000 0.528 33 H N 2.823 121.887 119.070 -0.009 0.000 3.217 33 H HA -0.351 4.203 4.556 -0.004 0.000 0.272 33 H C 0.741 176.084 175.328 0.025 0.000 0.929 33 H CA 2.107 58.160 56.048 0.007 0.000 1.425 33 H CB -0.192 29.583 29.762 0.021 0.000 1.505 33 H HN 0.231 8.954 8.280 0.201 -0.322 0.542 34 G N 7.076 115.669 108.800 -0.346 0.000 2.198 34 G HA2 -0.447 3.546 3.960 -0.135 0.000 0.260 34 G HA3 -0.447 3.357 3.960 -0.260 0.000 0.260 34 G C -0.011 174.861 174.900 -0.047 0.000 1.025 34 G CA 0.901 45.878 45.100 -0.205 0.000 0.769 34 G HN 0.600 8.719 8.290 -0.284 0.000 0.507 35 I N -2.022 118.484 120.570 -0.107 0.000 2.264 35 I HA -0.424 3.743 4.170 -0.005 0.000 0.248 35 I C 0.720 176.786 176.117 -0.085 0.000 1.111 35 I CA 2.565 63.780 61.300 -0.142 0.000 1.382 35 I CB 0.353 38.139 38.000 -0.358 0.000 1.060 35 I HN -0.309 7.705 8.210 -0.144 0.109 0.418 36 F N -1.150 118.832 119.950 0.054 0.000 2.046 36 F HA -0.247 4.545 4.527 0.181 -0.156 0.297 36 F C 2.402 178.206 175.800 0.006 0.000 1.123 36 F CA 2.617 60.659 58.000 0.070 0.000 1.199 36 F CB -0.759 38.246 39.000 0.009 0.000 0.972 36 F HN -0.186 7.997 8.300 -0.180 0.009 0.474 37 G N -5.030 103.868 108.800 0.163 0.000 3.471 37 G HA2 -0.090 3.875 3.960 0.009 0.000 0.254 37 G HA3 -0.090 3.890 3.960 0.034 0.000 0.254 37 G C -1.212 173.685 174.900 -0.005 0.000 1.199 37 G CA -0.462 44.663 45.100 0.040 0.000 1.683 37 G HN 0.094 8.425 8.290 0.194 0.075 0.625 38 R N -0.394 120.088 120.500 -0.029 0.000 2.890 38 R HA 0.150 4.490 4.340 0.001 0.000 0.101 38 R C -1.314 174.896 176.300 -0.150 0.000 1.054 38 R CA -0.397 55.696 56.100 -0.010 0.000 0.858 38 R CB 1.831 32.180 30.300 0.082 0.000 0.757 38 R HN -0.126 8.030 8.270 -0.019 0.102 0.370 39 H N -4.739 114.354 119.070 0.039 0.000 2.838 39 H HA 0.105 4.618 4.556 -0.141 -0.041 0.269 39 H C -1.400 173.855 175.328 -0.121 0.000 1.463 39 H CA -0.153 55.847 56.048 -0.080 0.000 1.141 39 H CB 4.287 34.004 29.762 -0.074 0.000 1.821 39 H HN -0.156 8.211 8.280 0.146 0.000 0.544 40 S N 1.556 117.135 115.700 -0.201 0.000 3.355 40 S HA -0.208 4.142 4.470 -0.200 0.000 0.293 40 S C 0.735 175.367 174.600 0.053 0.000 1.197 40 S CA 0.856 58.906 58.200 -0.250 0.000 1.117 40 S CB -1.285 61.614 63.200 -0.501 0.000 1.587 40 S HN 0.583 8.688 8.310 -0.185 0.094 0.536 41 G N 4.566 113.516 108.800 0.251 0.000 2.470 41 G HA2 -0.416 3.803 3.960 0.431 0.000 0.286 41 G HA3 -0.416 3.727 3.960 0.305 0.000 0.286 41 G C -0.862 174.203 174.900 0.275 0.000 1.115 41 G CA -0.036 45.267 45.100 0.339 0.000 1.122 41 G HN 0.529 8.989 8.290 0.351 0.040 0.522 42 Q N 0.157 120.089 119.800 0.219 0.000 2.620 42 Q HA 0.011 4.450 4.340 0.165 0.000 0.333 42 Q C -0.519 175.584 176.000 0.172 0.000 1.017 42 Q CA -2.013 53.897 55.803 0.178 0.000 0.962 42 Q CB -0.951 27.881 28.738 0.157 0.000 1.297 42 Q HN 0.122 8.528 8.270 0.226 0.000 0.419 43 A N 1.907 124.842 122.820 0.191 0.000 2.477 43 A HA -0.069 4.329 4.320 0.129 0.000 0.246 43 A C -0.272 177.380 177.584 0.113 0.000 1.078 43 A CA 0.299 52.403 52.037 0.112 0.000 0.770 43 A CB 0.477 19.458 19.000 -0.031 0.000 1.011 43 A HN -0.372 7.851 8.150 0.274 0.092 0.494 44 E N 2.093 122.394 120.200 0.168 0.000 2.442 44 E HA -0.183 4.244 4.350 0.129 0.000 0.260 44 E C 1.198 177.958 176.600 0.267 0.000 1.148 44 E CA 0.268 56.781 56.400 0.189 0.000 0.976 44 E CB 0.063 29.867 29.700 0.172 0.000 0.967 44 E HN 0.116 8.593 8.360 0.194 0.000 0.454 45 G N 0.570 109.481 108.800 0.185 0.000 5.260 45 G HA2 -0.438 3.591 3.960 0.114 0.000 0.276 45 G HA3 -0.438 3.697 3.960 0.292 0.000 0.276 45 G C -0.680 174.308 174.900 0.146 0.000 1.357 45 G CA 1.329 46.547 45.100 0.195 0.000 1.008 45 G HN 0.446 8.810 8.290 0.124 0.000 0.777 46 Y N 6.289 126.557 120.300 -0.054 0.000 2.517 46 Y HA -0.135 4.350 4.550 -0.109 0.000 0.341 46 Y C -0.620 175.039 175.900 -0.402 0.000 1.247 46 Y CA -1.106 56.837 58.100 -0.261 0.000 1.774 46 Y CB -0.875 37.284 38.460 -0.502 0.000 1.641 46 Y HN 0.069 8.407 8.280 0.195 0.059 0.457 47 S N 9.182 124.685 115.700 -0.330 0.000 4.117 47 S HA -0.039 4.382 4.470 -0.082 0.000 0.191 47 S C -0.119 174.341 174.600 -0.233 0.000 1.308 47 S CA -0.523 57.558 58.200 -0.198 0.000 0.906 47 S CB -1.318 61.830 63.200 -0.086 0.000 1.565 47 S HN -0.232 7.926 8.310 -0.193 0.036 0.439 48 Y N 1.873 121.959 120.300 -0.357 0.000 2.279 48 Y HA 0.005 4.336 4.550 -0.365 0.000 0.350 48 Y C -0.038 175.804 175.900 -0.096 0.000 1.288 48 Y CA -2.446 55.491 58.100 -0.272 0.000 1.547 48 Y CB -0.813 37.572 38.460 -0.125 0.000 1.381 48 Y HN -0.296 7.546 8.280 -0.625 0.063 0.630 49 T N -0.234 114.400 114.554 0.134 0.000 2.814 49 T HA -0.066 4.311 4.350 0.045 0.000 0.254 49 T C -0.011 174.677 174.700 -0.020 0.000 1.037 49 T CA 1.413 63.539 62.100 0.044 0.000 1.143 49 T CB 1.200 70.088 68.868 0.033 0.000 0.866 49 T HN 0.263 8.593 8.240 0.150 0.000 0.431 50 D N 0.619 120.963 120.400 -0.093 0.000 2.692 50 D HA -0.408 4.147 4.640 -0.142 0.000 0.233 50 D C 0.276 176.506 176.300 -0.117 0.000 1.172 50 D CA 1.372 55.246 54.000 -0.210 0.000 0.636 50 D CB -1.153 39.245 40.800 -0.669 0.000 1.028 50 D HN -0.175 8.160 8.370 -0.059 0.000 0.419 51 A N -1.103 121.689 122.820 -0.047 0.000 1.855 51 A HA -0.466 3.830 4.320 -0.040 0.000 0.215 51 A C 1.034 178.600 177.584 -0.031 0.000 1.191 51 A CA 3.227 55.245 52.037 -0.031 0.000 0.613 51 A CB 0.128 19.123 19.000 -0.009 0.000 0.829 51 A HN 0.314 8.429 8.150 -0.025 0.020 0.442 52 N N -2.014 116.688 118.700 0.003 0.000 2.069 52 N HA -0.330 4.420 4.740 0.017 0.000 0.191 52 N C 1.510 177.011 175.510 -0.016 0.000 1.031 52 N CA 2.611 55.678 53.050 0.028 0.000 0.852 52 N CB -1.545 37.006 38.487 0.107 0.000 1.018 52 N HN 0.304 8.696 8.380 0.020 0.000 0.423 53 I N 0.596 121.145 120.570 -0.037 0.000 2.091 53 I HA -0.294 3.776 4.170 -0.167 0.000 0.239 53 I C 1.938 177.937 176.117 -0.196 0.000 1.061 53 I CA 2.520 63.740 61.300 -0.133 0.000 1.317 53 I CB -0.306 37.603 38.000 -0.152 0.000 1.031 53 I HN -0.268 7.941 8.210 -0.002 0.000 0.401 54 K N 0.030 120.337 120.400 -0.154 0.000 1.969 54 K HA -0.348 4.030 4.320 -0.157 -0.152 0.223 54 K C 0.649 177.155 176.600 -0.156 0.000 1.048 54 K CA 2.561 58.761 56.287 -0.145 0.000 0.983 54 K CB 0.178 32.618 32.500 -0.100 0.000 0.738 54 K HN 0.229 8.285 8.250 -0.137 0.112 0.446 55 K N -2.697 117.634 120.400 -0.116 0.000 3.333 55 K HA -0.326 3.945 4.320 -0.082 0.000 0.267 55 K C -1.647 174.877 176.600 -0.126 0.000 0.863 55 K CA 0.452 56.677 56.287 -0.104 0.000 0.646 55 K CB -2.045 30.402 32.500 -0.089 0.000 1.499 55 K HN -0.494 7.700 8.250 -0.092 0.000 0.461 56 N N -4.335 114.280 118.700 -0.143 0.000 2.823 56 N HA -0.437 4.162 4.740 -0.235 0.000 0.287 56 N C -0.711 174.699 175.510 -0.166 0.000 1.007 56 N CA 1.130 54.068 53.050 -0.188 0.000 0.840 56 N CB -1.533 36.846 38.487 -0.180 0.000 0.944 56 N HN 0.044 8.337 8.380 -0.134 0.006 0.590 57 V N -0.162 119.635 119.914 -0.196 0.000 2.732 57 V HA 0.150 4.172 4.120 -0.164 0.000 0.310 57 V C -1.214 174.770 176.094 -0.184 0.000 1.053 57 V CA -1.374 60.783 62.300 -0.239 0.000 0.957 57 V CB 3.284 34.859 31.823 -0.412 0.000 1.018 57 V HN 0.335 8.388 8.190 -0.229 0.000 0.452 58 L N 2.174 123.273 121.223 -0.207 0.000 2.358 58 L HA 0.205 4.421 4.340 -0.207 0.000 0.268 58 L C -0.957 175.666 176.870 -0.412 0.000 1.032 58 L CA -0.924 53.777 54.840 -0.233 0.000 0.805 58 L CB 2.594 44.572 42.059 -0.134 0.000 1.253 58 L HN 0.067 8.164 8.230 -0.223 0.000 0.452 59 W N 1.630 122.898 121.300 -0.054 0.000 2.349 59 W HA 0.093 4.707 4.660 -0.076 0.000 0.309 59 W C -1.423 175.185 176.519 0.149 0.000 1.083 59 W CA -1.058 56.258 57.345 -0.050 0.000 1.224 59 W CB 1.355 30.671 29.460 -0.239 0.000 1.256 59 W HN 0.311 8.477 8.180 -0.024 0.000 0.461 60 D N 3.495 124.144 120.400 0.416 0.000 2.374 60 D HA 0.293 5.090 4.640 0.262 0.000 0.239 60 D C 0.566 177.057 176.300 0.319 0.000 0.991 60 D CA -1.464 52.704 54.000 0.280 0.000 0.960 60 D CB 3.131 43.975 40.800 0.073 0.000 1.284 60 D HN -0.008 8.602 8.370 0.401 0.000 0.512 61 E N 1.274 121.446 120.200 -0.046 0.000 2.085 61 E HA -0.494 3.866 4.350 0.016 0.000 0.194 61 E C 1.623 178.084 176.600 -0.232 0.000 0.994 61 E CA 3.928 60.171 56.400 -0.262 0.000 0.801 61 E CB -0.270 28.971 29.700 -0.765 0.000 0.743 61 E HN 0.536 8.781 8.360 -0.192 0.000 0.453 62 N N 0.212 118.777 118.700 -0.225 0.000 2.013 62 N HA -0.310 4.355 4.740 -0.126 0.000 0.195 62 N C 1.802 177.344 175.510 0.054 0.000 1.051 62 N CA 3.180 56.173 53.050 -0.094 0.000 0.851 62 N CB -0.405 38.045 38.487 -0.061 0.000 1.044 62 N HN 0.173 8.407 8.380 -0.236 0.004 0.422 63 N N 0.021 118.794 118.700 0.122 0.000 2.061 63 N HA -0.320 4.507 4.740 0.146 0.000 0.193 63 N C 2.306 178.026 175.510 0.349 0.000 1.030 63 N CA 2.761 55.938 53.050 0.211 0.000 0.856 63 N CB -0.557 38.027 38.487 0.161 0.000 1.023 63 N HN -0.047 8.389 8.380 0.095 0.000 0.424 64 M N 0.090 119.907 119.600 0.361 0.000 2.065 64 M HA -0.396 4.037 4.480 -0.078 0.000 0.259 64 M C 1.864 178.215 176.300 0.085 0.000 1.069 64 M CA 4.201 59.566 55.300 0.108 0.000 1.110 64 M CB 0.113 32.738 32.600 0.042 0.000 1.328 64 M HN 0.357 8.883 8.290 0.394 0.000 0.405 65 S N -0.595 115.166 115.700 0.101 0.000 2.374 65 S HA -0.434 4.097 4.470 0.100 0.000 0.227 65 S C 2.449 177.103 174.600 0.091 0.000 1.037 65 S CA 3.922 62.180 58.200 0.096 0.000 1.024 65 S CB -0.314 62.944 63.200 0.096 0.000 0.861 65 S HN 0.078 8.278 8.310 0.098 0.169 0.456 66 E N 2.000 122.262 120.200 0.104 0.000 2.038 66 E HA -0.343 4.100 4.350 0.154 0.000 0.195 66 E C 3.016 179.618 176.600 0.003 0.000 1.000 66 E CA 3.213 59.685 56.400 0.120 0.000 0.803 66 E CB -0.215 29.574 29.700 0.148 0.000 0.750 66 E HN 0.096 8.523 8.360 0.112 0.000 0.448 67 Y N -0.386 119.713 120.300 -0.334 0.000 2.315 67 Y HA -0.330 3.374 4.550 -1.409 0.000 0.288 67 Y C 1.848 177.622 175.900 -0.210 0.000 1.154 67 Y CA 3.520 61.276 58.100 -0.573 0.000 1.229 67 Y CB 0.135 38.348 38.460 -0.411 0.000 0.980 67 Y HN 0.026 8.370 8.280 0.106 0.000 0.540 68 L N -5.296 115.912 121.223 -0.024 0.000 2.592 68 L HA 0.001 4.239 4.340 -0.170 0.000 0.227 68 L C 0.170 176.966 176.870 -0.122 0.000 1.127 68 L CA 0.715 55.508 54.840 -0.079 0.000 0.884 68 L CB -0.839 41.233 42.059 0.020 0.000 1.065 68 L HN 0.252 8.274 8.230 0.021 0.220 0.457 69 T N 1.337 115.881 114.554 -0.017 0.000 3.082 69 T HA -0.032 4.290 4.350 -0.046 0.000 0.235 69 T C -0.432 174.256 174.700 -0.020 0.000 0.991 69 T CA 3.438 65.538 62.100 -0.001 0.000 1.220 69 T CB 1.098 70.009 68.868 0.072 0.000 0.909 69 T HN 0.221 8.293 8.240 0.054 0.200 0.424 70 N N 2.967 121.726 118.700 0.100 0.000 2.497 70 N HA 0.086 4.777 4.740 -0.081 0.000 0.268 70 N C -2.034 173.386 175.510 -0.150 0.000 1.171 70 N CA -1.765 51.240 53.050 -0.076 0.000 0.948 70 N CB 1.561 39.866 38.487 -0.304 0.000 1.069 70 N HN -0.775 7.798 8.380 0.321 0.000 0.460 71 P HA -0.188 4.231 4.420 -0.167 -0.099 0.269 71 P C -0.445 176.764 177.300 -0.152 0.000 1.263 71 P CA 0.218 63.230 63.100 -0.146 0.000 0.813 71 P CB -0.002 31.639 31.700 -0.099 0.000 0.868 72 K N 6.600 126.926 120.400 -0.124 0.000 1.939 72 K HA -0.584 3.702 4.320 -0.055 0.000 0.165 72 K C 1.010 177.458 176.600 -0.252 0.000 1.508 72 K CA 2.373 58.595 56.287 -0.108 0.000 0.525 72 K CB -0.528 31.941 32.500 -0.051 0.000 0.615 72 K HN 0.104 8.288 8.250 -0.110 0.000 0.888 73 K N -3.560 116.717 120.400 -0.205 0.000 3.443 73 K HA -0.317 3.908 4.320 -0.158 0.000 0.323 73 K C 0.886 177.329 176.600 -0.262 0.000 0.757 73 K CA 2.222 58.351 56.287 -0.263 0.000 1.417 73 K CB -1.106 31.179 32.500 -0.359 0.000 1.338 73 K HN 0.497 8.674 8.250 -0.121 0.000 0.459 74 Y N 0.960 121.167 120.300 -0.156 0.000 2.604 74 Y HA -0.163 4.353 4.550 -0.057 0.000 0.341 74 Y C -0.276 175.613 175.900 -0.019 0.000 1.249 74 Y CA -0.227 57.781 58.100 -0.154 0.000 1.926 74 Y CB -2.231 35.878 38.460 -0.585 0.000 1.941 74 Y HN -0.486 7.413 8.280 -0.465 0.103 0.426 75 I N -2.800 117.844 120.570 0.124 0.000 2.850 75 I HA -0.424 3.782 4.170 0.059 0.000 0.126 75 I C -1.932 174.261 176.117 0.127 0.000 0.898 75 I CA 0.454 61.817 61.300 0.106 0.000 2.782 75 I CB -2.093 35.974 38.000 0.111 0.000 0.675 75 I HN 0.132 8.303 8.210 0.062 0.076 0.351 76 P HA -0.074 4.511 4.420 0.200 -0.045 0.214 76 P C 1.146 178.513 177.300 0.111 0.000 1.162 76 P CA 0.961 64.145 63.100 0.139 0.000 0.874 76 P CB 0.903 32.672 31.700 0.116 0.000 0.784 77 G N -3.270 105.578 108.800 0.080 0.000 5.260 77 G HA2 -0.546 3.445 3.960 0.050 0.000 0.276 77 G HA3 -0.546 3.450 3.960 0.060 0.000 0.276 77 G C 1.388 176.332 174.900 0.073 0.000 1.357 77 G CA 1.448 46.586 45.100 0.064 0.000 1.008 77 G HN -0.018 8.313 8.290 0.069 0.000 0.777 78 T N 3.356 117.966 114.554 0.094 0.000 2.515 78 T HA -0.362 4.050 4.350 0.103 0.000 0.246 78 T C 0.799 175.565 174.700 0.109 0.000 1.268 78 T CA 2.780 64.952 62.100 0.120 0.000 1.136 78 T CB -0.064 68.914 68.868 0.183 0.000 0.847 78 T HN -0.256 7.998 8.240 0.098 0.045 0.442 79 K N -5.841 114.624 120.400 0.107 0.000 3.114 79 K HA -0.010 4.350 4.320 0.066 0.000 0.265 79 K C -1.590 175.055 176.600 0.076 0.000 2.535 79 K CA 0.303 56.639 56.287 0.081 0.000 1.519 79 K CB 0.641 33.188 32.500 0.077 0.000 2.789 79 K HN -0.509 7.814 8.250 0.123 0.000 0.450 80 M N 0.539 120.191 119.600 0.087 0.000 2.322 80 M HA 0.179 4.705 4.480 0.076 0.000 0.286 80 M C -2.019 174.355 176.300 0.124 0.000 1.111 80 M CA 0.184 55.534 55.300 0.084 0.000 0.941 80 M CB 2.362 34.996 32.600 0.056 0.000 1.671 80 M HN -0.152 8.197 8.290 0.097 0.000 0.470 81 A N 3.176 126.079 122.820 0.138 0.000 2.515 81 A HA 0.385 4.876 4.320 0.285 0.000 0.296 81 A C -2.000 175.702 177.584 0.197 0.000 1.094 81 A CA -0.570 51.582 52.037 0.191 0.000 0.718 81 A CB 2.627 21.690 19.000 0.105 0.000 1.307 81 A HN 0.108 8.322 8.150 0.107 0.000 0.408 82 F N -2.154 117.803 119.950 0.012 0.000 2.729 82 F HA 0.254 4.779 4.527 -0.004 0.000 0.304 82 F C 0.503 176.309 175.800 0.009 0.000 1.008 82 F CA -0.564 57.438 58.000 0.003 0.000 1.188 82 F CB 2.163 41.160 39.000 -0.004 0.000 0.980 82 F HN 0.419 8.914 8.300 0.325 0.000 0.627 83 G N 0.828 108.952 108.800 -1.127 0.000 2.498 83 G HA2 -0.441 3.219 3.960 -0.519 0.000 0.245 83 G HA3 -0.441 3.329 3.960 -0.410 -0.057 0.245 83 G C -0.276 174.067 174.900 -0.927 0.000 1.204 83 G CA -0.514 44.132 45.100 -0.755 0.000 0.933 83 G HN -0.333 7.175 8.290 -1.302 0.000 0.574 84 G N 1.099 109.667 108.800 -0.387 0.000 2.138 84 G HA2 -0.242 3.745 3.960 -0.136 0.000 0.256 84 G HA3 -0.242 3.659 3.960 -0.098 0.000 0.256 84 G C 1.134 175.978 174.900 -0.093 0.000 1.141 84 G CA 0.221 45.209 45.100 -0.187 0.000 0.967 84 G HN -0.085 7.980 8.290 -0.260 0.069 0.435 85 L N 5.394 126.641 121.223 0.039 0.000 1.976 85 L HA -0.504 4.134 4.340 0.498 0.000 0.223 85 L C 1.582 178.552 176.870 0.167 0.000 1.081 85 L CA 3.980 58.960 54.840 0.234 0.000 0.784 85 L CB -0.117 42.050 42.059 0.181 0.000 0.896 85 L HN 0.334 8.565 8.230 0.001 0.000 0.438 86 K N -7.996 112.462 120.400 0.096 0.000 3.035 86 K HA 0.064 4.423 4.320 0.065 0.000 0.186 86 K C -0.491 176.137 176.600 0.046 0.000 1.903 86 K CA 0.358 56.686 56.287 0.068 0.000 1.445 86 K CB 1.297 33.836 32.500 0.065 0.000 2.187 86 K HN -0.163 8.137 8.250 0.083 0.000 0.619 87 K N -0.432 119.998 120.400 0.050 0.000 2.280 87 K HA 0.308 4.647 4.320 0.032 0.000 0.234 87 K C 0.342 176.969 176.600 0.045 0.000 1.028 87 K CA -2.005 54.307 56.287 0.041 0.000 0.882 87 K CB 1.066 33.589 32.500 0.039 0.000 1.194 87 K HN 0.140 8.850 8.250 0.060 -0.423 0.458 88 E N 2.678 122.902 120.200 0.040 0.000 2.028 88 E HA -0.269 4.113 4.350 0.053 0.000 0.190 88 E C 1.832 178.464 176.600 0.052 0.000 0.984 88 E CA 3.908 60.336 56.400 0.047 0.000 0.800 88 E CB -0.077 29.645 29.700 0.037 0.000 0.758 88 E HN 0.538 8.918 8.360 0.033 0.000 0.448 89 K N -1.115 119.308 120.400 0.037 0.000 2.209 89 K HA -0.190 4.140 4.320 0.017 0.000 0.204 89 K C 1.749 178.379 176.600 0.050 0.000 1.048 89 K CA 2.989 59.293 56.287 0.028 0.000 0.940 89 K CB -0.674 31.834 32.500 0.013 0.000 0.729 89 K HN 0.140 8.409 8.250 0.032 0.000 0.451 90 D N -1.662 118.776 120.400 0.065 0.000 2.084 90 D HA -0.249 4.445 4.640 0.090 0.000 0.194 90 D C 2.269 178.640 176.300 0.117 0.000 0.990 90 D CA 3.786 57.839 54.000 0.088 0.000 0.826 90 D CB -0.734 40.118 40.800 0.087 0.000 0.971 90 D HN 0.193 8.487 8.370 0.057 0.111 0.453 91 R N -1.096 119.473 120.500 0.115 0.000 2.083 91 R HA -0.556 3.880 4.340 0.159 0.000 0.237 91 R C 1.940 178.361 176.300 0.201 0.000 1.137 91 R CA 3.674 59.863 56.100 0.148 0.000 0.951 91 R CB -0.789 29.585 30.300 0.123 0.000 0.851 91 R HN -0.549 7.777 8.270 0.094 0.000 0.434 92 N N 0.546 119.349 118.700 0.172 0.000 2.036 92 N HA -0.382 4.596 4.740 0.398 0.000 0.195 92 N C 2.017 177.606 175.510 0.132 0.000 1.037 92 N CA 4.059 57.204 53.050 0.158 0.000 0.855 92 N CB -0.266 38.196 38.487 -0.042 0.000 1.033 92 N HN -0.142 8.311 8.380 0.121 0.000 0.423 93 D N 0.743 121.202 120.400 0.098 0.000 2.106 93 D HA -0.280 4.405 4.640 0.074 0.000 0.191 93 D C 2.296 178.733 176.300 0.227 0.000 0.997 93 D CA 3.494 57.572 54.000 0.129 0.000 0.834 93 D CB 0.187 41.065 40.800 0.130 0.000 0.956 93 D HN -0.004 8.307 8.370 0.080 0.108 0.448 94 L N -0.265 121.099 121.223 0.234 0.000 1.956 94 L HA -0.445 4.066 4.340 0.284 0.000 0.216 94 L C 1.858 178.908 176.870 0.300 0.000 1.073 94 L CA 3.543 58.544 54.840 0.268 0.000 0.762 94 L CB -0.089 42.110 42.059 0.233 0.000 0.889 94 L HN 0.307 8.543 8.230 0.197 0.112 0.433 95 I N -1.532 119.217 120.570 0.298 0.000 2.145 95 I HA -0.566 3.800 4.170 0.327 0.000 0.244 95 I C 1.897 178.177 176.117 0.272 0.000 1.075 95 I CA 4.514 65.998 61.300 0.306 0.000 1.332 95 I CB -0.356 37.817 38.000 0.288 0.000 1.033 95 I HN 0.388 8.770 8.210 0.287 0.000 0.410 96 T N 2.326 117.071 114.554 0.318 0.000 2.708 96 T HA -0.408 4.062 4.350 0.201 0.000 0.266 96 T C 1.795 176.569 174.700 0.123 0.000 1.037 96 T CA 5.444 67.660 62.100 0.193 0.000 1.146 96 T CB -0.301 68.624 68.868 0.095 0.000 0.865 96 T HN -0.124 8.332 8.240 0.361 0.000 0.435 97 Y N 2.097 122.451 120.300 0.089 0.000 2.200 97 Y HA -0.263 4.307 4.550 0.033 0.000 0.290 97 Y C 1.903 177.834 175.900 0.051 0.000 1.137 97 Y CA 3.187 61.322 58.100 0.057 0.000 1.163 97 Y CB -0.069 38.429 38.460 0.064 0.000 0.988 97 Y HN 0.030 8.428 8.280 0.326 0.077 0.518 98 L N -1.719 119.684 121.223 0.300 0.000 2.240 98 L HA -0.198 4.222 4.340 0.134 0.000 0.211 98 L C 1.363 178.412 176.870 0.297 0.000 1.106 98 L CA 3.237 58.225 54.840 0.245 0.000 0.793 98 L CB -0.199 42.034 42.059 0.290 0.000 0.927 98 L HN 0.408 8.833 8.230 0.324 0.000 0.446 99 K N 0.669 121.161 120.400 0.154 0.000 1.977 99 K HA -0.405 3.688 4.320 -0.379 0.000 0.218 99 K C 2.476 179.062 176.600 -0.023 0.000 1.051 99 K CA 3.271 59.463 56.287 -0.158 0.000 0.953 99 K CB -0.797 31.481 32.500 -0.369 0.000 0.727 99 K HN 0.270 8.409 8.250 0.136 0.192 0.445 100 K N -1.776 118.621 120.400 -0.006 0.000 2.152 100 K HA -0.239 4.060 4.320 -0.036 0.000 0.206 100 K C 2.314 178.937 176.600 0.039 0.000 1.048 100 K CA 2.026 58.309 56.287 -0.007 0.000 0.933 100 K CB -0.316 32.156 32.500 -0.048 0.000 0.721 100 K HN -0.136 8.116 8.250 0.002 0.000 0.447 101 A N -3.094 119.781 122.820 0.092 0.000 1.903 101 A HA -0.215 4.155 4.320 0.084 0.000 0.219 101 A C 0.460 178.062 177.584 0.030 0.000 1.191 101 A CA 2.689 54.767 52.037 0.069 0.000 0.638 101 A CB 0.013 19.032 19.000 0.030 0.000 0.823 101 A HN 0.167 8.275 8.150 0.137 0.124 0.451 102 T N -9.080 105.483 114.554 0.014 0.000 3.087 102 T HA 0.076 4.375 4.350 -0.085 0.000 0.283 102 T C -0.310 174.337 174.700 -0.089 0.000 0.956 102 T CA -0.307 61.742 62.100 -0.085 0.000 0.894 102 T CB 1.738 70.498 68.868 -0.180 0.000 1.160 102 T HN -0.514 7.761 8.240 0.057 0.000 0.532 103 E N 0.000 120.197 120.200 -0.005 0.000 2.725 103 E HA 0.000 4.334 4.350 -0.026 0.000 0.291 103 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 103 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 103 E HN 0.000 8.271 8.360 0.014 0.097 0.440