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 2kf4_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDA DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 4.021 4.120 -0.165 0.000 0.244 3 V C 0.000 176.011 176.094 -0.138 0.000 1.182 3 V CA 0.000 62.217 62.300 -0.139 0.000 1.235 3 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 4 I N 5.860 126.348 120.570 -0.137 0.000 2.739 4 I HA 0.095 4.219 4.170 -0.076 0.000 0.295 4 I C -2.267 173.837 176.117 -0.021 0.000 1.677 4 I CA -0.690 60.556 61.300 -0.089 0.000 0.976 4 I CB 3.451 41.385 38.000 -0.110 0.000 1.430 4 I HN 0.855 9.365 8.210 -0.147 -0.389 0.525 5 N N -0.236 118.466 118.700 0.003 0.000 2.390 5 N HA 0.197 5.072 4.740 0.224 0.000 0.259 5 N C -1.850 173.708 175.510 0.081 0.000 1.395 5 N CA -0.418 52.685 53.050 0.089 0.000 0.852 5 N CB 0.656 39.161 38.487 0.031 0.000 1.371 5 N HN -0.030 8.329 8.380 -0.034 0.000 0.491 6 T N -4.455 110.081 114.554 -0.029 0.000 2.929 6 T HA 0.447 4.739 4.350 -0.096 0.000 0.284 6 T C 1.021 175.599 174.700 -0.204 0.000 1.014 6 T CA -2.699 59.278 62.100 -0.205 0.000 1.051 6 T CB 3.234 71.846 68.868 -0.426 0.000 1.028 6 T HN -0.531 7.681 8.240 -0.046 0.000 0.485 7 F N 1.716 121.671 119.950 0.008 0.000 2.026 7 F HA -0.418 4.096 4.527 -0.021 0.000 0.296 7 F C 1.394 177.173 175.800 -0.035 0.000 1.133 7 F CA 3.247 61.239 58.000 -0.014 0.000 1.188 7 F CB -2.085 36.911 39.000 -0.006 0.000 0.968 7 F HN 0.460 8.502 8.300 -0.430 0.000 0.476 8 D N 0.188 120.458 120.400 -0.217 0.000 2.123 8 D HA -0.309 4.334 4.640 0.005 0.000 0.196 8 D C 2.665 178.887 176.300 -0.130 0.000 0.992 8 D CA 4.349 58.284 54.000 -0.108 0.000 0.833 8 D CB -0.969 39.749 40.800 -0.136 0.000 0.954 8 D HN 0.102 7.960 8.370 -0.854 0.000 0.455 9 G N -0.296 108.385 108.800 -0.198 0.000 2.440 9 G HA2 -0.280 3.649 3.960 -0.052 0.000 0.218 9 G HA3 -0.280 3.611 3.960 -0.116 0.000 0.218 9 G C 1.410 176.291 174.900 -0.032 0.000 1.154 9 G CA 2.169 47.212 45.100 -0.095 0.000 0.767 9 G HN -0.328 7.745 8.290 -0.351 0.006 0.552 10 V N 3.193 123.062 119.914 -0.074 0.000 2.358 10 V HA -0.575 3.499 4.120 -0.077 0.000 0.246 10 V C 1.734 177.765 176.094 -0.105 0.000 1.047 10 V CA 4.516 66.751 62.300 -0.109 0.000 1.035 10 V CB -0.110 31.572 31.823 -0.236 0.000 0.658 10 V HN 0.215 8.240 8.190 -0.098 0.105 0.452 11 A N 0.120 122.867 122.820 -0.121 0.000 1.845 11 A HA -0.445 3.722 4.320 -0.256 0.000 0.215 11 A C 1.747 179.247 177.584 -0.141 0.000 1.195 11 A CA 3.730 55.662 52.037 -0.176 0.000 0.616 11 A CB -1.166 17.746 19.000 -0.147 0.000 0.832 11 A HN 0.374 8.402 8.150 -0.093 0.067 0.443 12 D N -0.001 120.359 120.400 -0.068 0.000 2.103 12 D HA -0.340 4.262 4.640 -0.064 0.000 0.190 12 D C 2.326 178.644 176.300 0.029 0.000 0.997 12 D CA 4.553 58.537 54.000 -0.027 0.000 0.833 12 D CB -0.148 40.659 40.800 0.013 0.000 0.961 12 D HN 0.445 8.667 8.370 -0.059 0.113 0.447 13 Y N 0.462 120.757 120.300 -0.008 0.000 2.081 13 Y HA -0.407 4.310 4.550 0.279 0.000 0.280 13 Y C 1.772 177.733 175.900 0.101 0.000 1.163 13 Y CA 3.768 61.944 58.100 0.126 0.000 1.135 13 Y CB 0.262 38.771 38.460 0.083 0.000 0.970 13 Y HN -0.313 8.092 8.280 0.207 0.000 0.498 14 L N -0.608 120.683 121.223 0.114 0.000 2.023 14 L HA -0.345 4.264 4.340 0.035 -0.248 0.205 14 L C 2.208 178.966 176.870 -0.187 0.000 1.073 14 L CA 2.807 57.618 54.840 -0.048 0.000 0.745 14 L CB 0.311 42.260 42.059 -0.184 0.000 0.900 14 L HN 0.659 8.840 8.230 0.116 0.119 0.435 15 Q N -2.832 116.814 119.800 -0.258 0.000 2.248 15 Q HA -0.383 3.786 4.340 -0.285 0.000 0.208 15 Q C 2.083 178.097 176.000 0.023 0.000 0.984 15 Q CA 2.924 58.596 55.803 -0.220 0.000 0.875 15 Q CB 0.081 28.580 28.738 -0.399 0.000 0.910 15 Q HN 0.916 8.897 8.270 -0.255 0.137 0.433 16 T N -0.386 114.101 114.554 -0.113 0.000 2.925 16 T HA -0.017 4.270 4.350 -0.105 0.000 0.245 16 T C 1.546 176.043 174.700 -0.338 0.000 1.025 16 T CA 3.734 65.669 62.100 -0.274 0.000 1.149 16 T CB 0.762 69.276 68.868 -0.590 0.000 0.866 16 T HN -0.211 7.915 8.240 -0.147 0.026 0.437 17 Y N -0.823 119.432 120.300 -0.074 0.000 2.493 17 Y HA 0.003 4.543 4.550 -0.017 0.000 0.275 17 Y C -0.208 175.741 175.900 0.081 0.000 1.183 17 Y CA -0.377 57.672 58.100 -0.084 0.000 1.258 17 Y CB -0.434 37.789 38.460 -0.395 0.000 1.108 17 Y HN 0.370 8.364 8.280 -0.286 0.114 0.521 18 H N -4.038 115.068 119.070 0.060 0.000 2.740 18 H HA -0.406 4.287 4.556 0.117 -0.067 0.306 18 H C -1.228 174.154 175.328 0.090 0.000 1.096 18 H CA 1.412 57.518 56.048 0.096 0.000 1.155 18 H CB -2.201 27.620 29.762 0.098 0.000 1.367 18 H HN 0.437 8.660 8.280 0.138 0.139 0.387 19 K N -5.685 114.808 120.400 0.155 0.000 2.480 19 K HA 0.157 4.558 4.320 0.135 0.000 0.258 19 K C -2.158 174.565 176.600 0.205 0.000 0.990 19 K CA -2.208 54.176 56.287 0.162 0.000 0.857 19 K CB 3.502 36.107 32.500 0.174 0.000 1.384 19 K HN -0.881 7.395 8.250 0.134 0.055 0.446 20 L N 0.678 121.991 121.223 0.150 0.000 2.395 20 L HA 0.170 4.471 4.340 -0.064 0.000 0.269 20 L C -1.188 175.803 176.870 0.202 0.000 1.133 20 L CA -1.335 53.544 54.840 0.065 0.000 0.812 20 L CB -0.129 41.912 42.059 -0.030 0.000 1.125 20 L HN 0.228 8.536 8.230 0.129 0.000 0.452 21 P HA -0.125 3.048 4.420 -2.079 0.000 0.269 21 P C -0.660 176.530 177.300 -0.184 0.000 1.200 21 P CA -0.110 62.624 63.100 -0.609 0.000 0.779 21 P CB 0.602 32.121 31.700 -0.303 0.000 0.841 22 D N -0.369 119.870 120.400 -0.268 0.000 2.924 22 D HA -0.267 4.379 4.640 0.010 0.000 0.239 22 D C -0.763 175.490 176.300 -0.078 0.000 1.198 22 D CA 1.312 55.271 54.000 -0.068 0.000 0.958 22 D CB -2.640 38.132 40.800 -0.046 0.000 1.169 22 D HN 0.377 8.420 8.370 -0.545 0.000 0.438 23 N N -5.040 113.619 118.700 -0.068 0.000 2.300 23 N HA -0.014 4.661 4.740 -0.108 0.000 0.231 23 N C -2.330 173.016 175.510 -0.273 0.000 1.406 23 N CA 0.376 53.335 53.050 -0.151 0.000 1.064 23 N CB 1.143 39.509 38.487 -0.202 0.000 1.280 23 N HN 0.625 8.888 8.380 0.003 0.119 0.547 24 Y N 1.943 122.205 120.300 -0.064 0.000 2.376 24 Y HA 0.528 5.197 4.550 -0.063 -0.156 0.326 24 Y C -0.581 175.293 175.900 -0.044 0.000 0.970 24 Y CA -0.334 57.733 58.100 -0.055 0.000 1.248 24 Y CB 0.993 39.421 38.460 -0.053 0.000 1.117 24 Y HN -0.781 7.563 8.280 0.107 0.000 0.476 25 I N -0.274 120.315 120.570 0.032 0.000 2.433 25 I HA 0.603 4.795 4.170 0.037 0.000 0.292 25 I C -0.494 175.603 176.117 -0.034 0.000 1.001 25 I CA -1.935 59.363 61.300 -0.004 0.000 1.119 25 I CB 3.435 41.400 38.000 -0.059 0.000 1.289 25 I HN 0.867 9.037 8.210 -0.066 0.000 0.438 26 T N 2.793 117.339 114.554 -0.013 0.000 2.726 26 T HA 0.082 4.550 4.350 -0.005 -0.121 0.294 26 T C 0.897 175.508 174.700 -0.150 0.000 1.013 26 T CA -0.682 61.396 62.100 -0.036 0.000 0.996 26 T CB 1.869 70.743 68.868 0.009 0.000 1.016 26 T HN 0.070 8.544 8.240 0.013 -0.226 0.529 27 K N 1.146 121.447 120.400 -0.165 0.000 2.097 27 K HA -0.425 3.612 4.320 -0.472 0.000 0.206 27 K C 2.385 178.897 176.600 -0.146 0.000 1.049 27 K CA 4.022 60.157 56.287 -0.254 0.000 0.933 27 K CB -0.275 32.128 32.500 -0.162 0.000 0.717 27 K HN 0.229 8.923 8.250 -0.096 -0.502 0.442 28 S N -0.171 115.487 115.700 -0.071 0.000 2.435 28 S HA -0.465 4.094 4.470 -0.016 -0.099 0.250 28 S C 2.153 176.730 174.600 -0.039 0.000 1.065 28 S CA 3.818 61.998 58.200 -0.033 0.000 1.243 28 S CB -0.490 62.702 63.200 -0.013 0.000 1.158 28 S HN -0.398 8.108 8.310 -0.056 -0.230 0.430 29 E N 0.744 120.914 120.200 -0.050 0.000 2.015 29 E HA -0.305 4.035 4.350 -0.018 0.000 0.191 29 E C 2.298 178.852 176.600 -0.076 0.000 0.991 29 E CA 2.691 59.065 56.400 -0.043 0.000 0.802 29 E CB -0.534 29.144 29.700 -0.037 0.000 0.759 29 E HN -0.784 7.548 8.360 -0.047 0.000 0.447 30 A N -0.446 122.268 122.820 -0.176 0.000 1.906 30 A HA -0.544 3.632 4.320 -0.241 0.000 0.222 30 A C 2.384 179.919 177.584 -0.082 0.000 1.282 30 A CA 3.015 54.866 52.037 -0.310 0.000 0.675 30 A CB -0.996 17.517 19.000 -0.812 0.000 0.838 30 A HN -0.098 7.936 8.150 -0.193 0.000 0.469 31 Q N -1.037 118.750 119.800 -0.022 0.000 1.948 31 Q HA -0.443 4.059 4.340 0.270 0.000 0.205 31 Q C 3.145 179.208 176.000 0.104 0.000 0.992 31 Q CA 3.189 59.070 55.803 0.129 0.000 0.849 31 Q CB -0.070 28.724 28.738 0.094 0.000 0.918 31 Q HN 0.484 8.574 8.270 -0.102 0.119 0.421 32 A N -0.339 122.514 122.820 0.056 0.000 1.986 32 A HA -0.234 4.118 4.320 0.054 0.000 0.220 32 A C 1.664 179.281 177.584 0.054 0.000 1.171 32 A CA 2.501 54.567 52.037 0.049 0.000 0.640 32 A CB -0.477 18.541 19.000 0.029 0.000 0.811 32 A HN -0.627 7.544 8.150 0.034 0.000 0.451 33 L N -3.694 117.560 121.223 0.051 0.000 2.265 33 L HA -0.223 4.143 4.340 0.044 0.000 0.215 33 L C 0.394 177.320 176.870 0.094 0.000 1.117 33 L CA 1.079 55.953 54.840 0.057 0.000 0.782 33 L CB 0.514 42.594 42.059 0.036 0.000 0.914 33 L HN -0.010 8.112 8.230 0.035 0.129 0.441 34 G N -3.739 105.140 108.800 0.132 0.000 2.610 34 G HA2 -0.272 3.761 3.960 0.122 0.000 0.136 34 G HA3 -0.272 3.757 3.960 0.115 0.000 0.136 34 G C -2.115 172.927 174.900 0.236 0.000 1.070 34 G CA -0.851 44.336 45.100 0.145 0.000 0.812 34 G HN -0.353 7.844 8.290 0.136 0.175 0.495 35 W N 0.397 121.718 121.300 0.035 0.000 2.272 35 W HA 0.051 4.746 4.660 0.058 0.000 0.318 35 W C -1.484 175.065 176.519 0.049 0.000 1.255 35 W CA 0.399 57.775 57.345 0.051 0.000 1.200 35 W CB 0.882 30.376 29.460 0.057 0.000 1.170 35 W HN -0.551 7.828 8.180 0.332 0.000 0.549 36 V N 7.400 127.211 119.914 -0.173 0.000 2.638 36 V HA 0.155 4.229 4.120 -0.077 0.000 0.306 36 V C -0.001 175.881 176.094 -0.354 0.000 1.052 36 V CA -1.844 60.351 62.300 -0.175 0.000 0.885 36 V CB 3.059 34.819 31.823 -0.105 0.000 0.999 36 V HN -0.369 7.721 8.190 -0.395 -0.136 0.424 37 A N 8.823 131.485 122.820 -0.263 0.000 1.865 37 A HA -0.236 3.832 4.320 -0.420 0.000 0.217 37 A C 1.236 178.641 177.584 -0.297 0.000 1.191 37 A CA 3.560 55.418 52.037 -0.299 0.000 0.623 37 A CB -0.480 18.424 19.000 -0.161 0.000 0.826 37 A HN 0.604 8.661 8.150 -0.155 0.000 0.444 38 S N -1.866 113.713 115.700 -0.203 0.000 3.305 38 S HA -0.080 4.282 4.470 -0.181 0.000 0.248 38 S C -0.340 174.150 174.600 -0.184 0.000 1.288 38 S CA 1.155 59.252 58.200 -0.172 0.000 1.249 38 S CB -1.340 61.793 63.200 -0.112 0.000 1.116 38 S HN 0.033 8.247 8.310 -0.160 0.000 0.465 39 K N 0.746 120.990 120.400 -0.259 0.000 2.623 39 K HA -0.040 4.177 4.320 -0.171 0.000 0.162 39 K C -0.275 176.150 176.600 -0.292 0.000 2.231 39 K CA 0.604 56.761 56.287 -0.217 0.000 1.364 39 K CB 0.856 33.267 32.500 -0.148 0.000 2.500 39 K HN 0.133 8.047 8.250 -0.344 0.130 0.525 40 G N 3.078 111.607 108.800 -0.451 0.000 2.351 40 G HA2 -0.410 3.055 3.960 -0.826 0.000 0.297 40 G HA3 -0.410 3.202 3.960 -0.581 0.000 0.297 40 G C -0.853 174.069 174.900 0.037 0.000 1.054 40 G CA 0.742 45.591 45.100 -0.419 0.000 1.123 40 G HN 0.501 8.376 8.290 -0.500 0.114 0.512 41 N N -2.067 116.600 118.700 -0.056 0.000 2.424 41 N HA -0.161 4.689 4.740 0.183 0.000 0.257 41 N C -1.955 173.852 175.510 0.495 0.000 1.250 41 N CA -0.220 52.957 53.050 0.212 0.000 0.946 41 N CB 1.746 40.329 38.487 0.160 0.000 1.175 41 N HN -0.597 7.576 8.380 -0.345 0.000 0.477 42 L N 0.192 121.624 121.223 0.348 0.000 1.316 42 L HA 0.096 4.590 4.340 0.257 0.000 0.075 42 L C -0.499 176.498 176.870 0.212 0.000 1.511 42 L CA 2.743 57.750 54.840 0.279 0.000 1.115 42 L CB 0.324 42.504 42.059 0.201 0.000 2.255 42 L HN 1.092 10.053 8.230 0.263 -0.573 0.443 43 A N 0.341 123.323 122.820 0.269 0.000 2.070 43 A HA -0.282 4.276 4.320 0.188 -0.125 0.220 43 A C 1.342 178.999 177.584 0.123 0.000 1.159 43 A CA 2.903 55.058 52.037 0.196 0.000 0.656 43 A CB -0.597 18.506 19.000 0.172 0.000 0.800 43 A HN -0.150 8.210 8.150 0.349 0.000 0.453 44 D N -1.972 118.505 120.400 0.129 0.000 2.107 44 D HA -0.278 4.405 4.640 0.073 0.000 0.204 44 D C 1.153 177.503 176.300 0.083 0.000 0.978 44 D CA 1.540 55.595 54.000 0.093 0.000 0.852 44 D CB -0.776 40.081 40.800 0.094 0.000 1.008 44 D HN -0.061 8.356 8.370 0.163 0.050 0.458 45 V N -5.521 114.454 119.914 0.102 0.000 3.306 45 V HA 0.088 4.248 4.120 0.067 0.000 0.264 45 V C -0.700 175.432 176.094 0.063 0.000 1.149 45 V CA 0.756 63.106 62.300 0.083 0.000 1.143 45 V CB 0.523 32.411 31.823 0.109 0.000 0.767 45 V HN -0.506 7.763 8.190 0.132 0.000 0.476 46 A N -0.708 122.154 122.820 0.069 0.000 3.300 46 A HA 0.436 4.771 4.320 0.024 0.000 0.300 46 A C -3.135 174.483 177.584 0.056 0.000 1.099 46 A CA -2.071 49.990 52.037 0.039 0.000 0.846 46 A CB 0.057 19.061 19.000 0.007 0.000 1.255 46 A HN 0.106 8.171 8.150 0.096 0.142 0.519 47 P HA -0.190 4.329 4.420 0.061 -0.062 0.261 47 P C 0.075 177.390 177.300 0.025 0.000 1.203 47 P CA 0.444 63.569 63.100 0.042 0.000 0.767 47 P CB -0.556 31.159 31.700 0.024 0.000 0.785 48 G N 3.783 112.605 108.800 0.035 0.000 2.225 48 G HA2 -0.445 3.505 3.960 -0.017 0.000 0.264 48 G HA3 -0.445 3.501 3.960 -0.024 0.000 0.264 48 G C -1.186 173.711 174.900 -0.005 0.000 1.060 48 G CA 0.515 45.615 45.100 -0.000 0.000 0.833 48 G HN 0.399 8.727 8.290 0.063 0.000 0.498 49 K N -2.546 117.881 120.400 0.044 0.000 2.444 49 K HA 0.536 4.864 4.320 -0.156 -0.102 0.252 49 K C -2.176 174.354 176.600 -0.116 0.000 0.993 49 K CA -2.266 53.976 56.287 -0.074 0.000 0.847 49 K CB 3.907 36.362 32.500 -0.075 0.000 1.340 49 K HN -0.660 7.672 8.250 0.136 0.000 0.446 50 S N -1.933 113.553 115.700 -0.356 0.000 2.627 50 S HA 0.344 4.476 4.470 -0.564 0.000 0.283 50 S C -2.158 172.219 174.600 -0.372 0.000 1.127 50 S CA -1.354 56.559 58.200 -0.479 0.000 0.863 50 S CB 3.503 66.364 63.200 -0.564 0.000 1.121 50 S HN 0.540 8.588 8.310 -0.437 0.000 0.479 51 I N 2.079 122.460 120.570 -0.316 0.000 2.396 51 I HA 0.539 4.804 4.170 -0.239 -0.238 0.289 51 I C 0.053 176.221 176.117 0.085 0.000 1.056 51 I CA -1.147 60.033 61.300 -0.201 0.000 1.365 51 I CB -1.045 36.761 38.000 -0.324 0.000 1.407 51 I HN 0.298 8.263 8.210 -0.408 0.000 0.509 52 G N 5.005 113.905 108.800 0.167 0.000 2.411 52 G HA2 0.226 4.432 3.960 0.247 0.000 0.295 52 G HA3 0.226 4.456 3.960 0.449 0.000 0.295 52 G C -2.309 172.726 174.900 0.224 0.000 1.542 52 G CA 0.403 45.678 45.100 0.292 0.000 0.814 52 G HN 0.550 8.740 8.290 0.063 0.138 0.557 53 G N 0.203 109.155 108.800 0.253 0.000 2.255 53 G HA2 -0.396 3.727 3.960 0.271 0.000 0.196 53 G HA3 -0.396 3.657 3.960 0.156 0.000 0.196 53 G C -0.732 174.260 174.900 0.154 0.000 0.998 53 G CA -0.085 45.141 45.100 0.210 0.000 0.656 53 G HN 0.345 8.840 8.290 0.341 0.000 0.490 54 D N -0.435 120.040 120.400 0.125 0.000 2.206 54 D HA 0.019 4.692 4.640 0.056 0.000 0.272 54 D C -1.373 174.967 176.300 0.068 0.000 1.196 54 D CA 1.534 55.579 54.000 0.074 0.000 1.012 54 D CB 1.031 41.862 40.800 0.052 0.000 1.139 54 D HN -0.601 7.798 8.370 0.143 0.056 0.522 55 I N -3.878 116.723 120.570 0.052 0.000 2.647 55 I HA 0.204 4.503 4.170 0.048 -0.100 0.295 55 I C -0.992 175.182 176.117 0.094 0.000 1.078 55 I CA -0.516 60.819 61.300 0.058 0.000 1.048 55 I CB 3.752 41.772 38.000 0.034 0.000 1.239 55 I HN -0.200 8.031 8.210 0.036 0.000 0.421 56 F N 7.614 127.564 119.950 0.001 0.000 2.307 56 F HA 0.351 4.863 4.527 -0.026 0.000 0.369 56 F C 0.285 176.085 175.800 -0.000 0.000 1.076 56 F CA -2.022 55.974 58.000 -0.006 0.000 1.149 56 F CB 1.245 40.242 39.000 -0.006 0.000 1.410 56 F HN 1.300 9.594 8.300 0.253 0.158 0.481 57 S N 9.311 124.961 115.700 -0.084 0.000 3.170 57 S HA -0.352 4.153 4.470 0.058 0.000 0.252 57 S C 0.154 174.755 174.600 0.001 0.000 1.047 57 S CA -0.594 57.590 58.200 -0.026 0.000 1.194 57 S CB -2.132 61.010 63.200 -0.096 0.000 0.916 57 S HN 0.560 8.738 8.310 -0.220 0.000 0.506 58 N N 0.178 119.002 118.700 0.207 0.000 2.685 58 N HA -0.442 4.538 4.740 0.400 0.000 0.251 58 N C 0.177 175.727 175.510 0.066 0.000 1.020 58 N CA 0.875 54.036 53.050 0.185 0.000 0.762 58 N CB -0.540 37.937 38.487 -0.016 0.000 0.958 58 N HN 0.752 9.235 8.380 0.442 0.162 0.539 59 R N -2.988 117.465 120.500 -0.078 0.000 3.441 59 R HA -0.148 4.153 4.340 -0.065 0.000 0.225 59 R C -0.637 175.659 176.300 -0.007 0.000 1.756 59 R CA 1.133 57.173 56.100 -0.100 0.000 1.504 59 R CB -1.658 28.509 30.300 -0.222 0.000 1.183 59 R HN 0.203 8.269 8.270 -0.300 0.023 0.567 60 E N -3.133 117.115 120.200 0.081 0.000 2.673 60 E HA 0.085 4.475 4.350 0.066 0.000 0.215 60 E C 0.115 176.737 176.600 0.036 0.000 0.935 60 E CA -0.316 56.142 56.400 0.096 0.000 1.341 60 E CB 2.372 32.207 29.700 0.224 0.000 1.277 60 E HN 0.046 8.306 8.360 0.087 0.152 0.667 61 G N 0.770 109.567 108.800 -0.006 0.000 2.305 61 G HA2 -0.387 3.537 3.960 -0.060 0.000 0.287 61 G HA3 -0.387 3.560 3.960 -0.021 0.000 0.287 61 G C 0.007 174.861 174.900 -0.076 0.000 1.036 61 G CA 1.280 46.354 45.100 -0.043 0.000 0.887 61 G HN -0.226 8.119 8.290 0.002 -0.054 0.505 62 K N -2.491 117.820 120.400 -0.149 0.000 2.469 62 K HA 0.141 4.392 4.320 -0.115 0.000 0.204 62 K C -1.082 175.214 176.600 -0.507 0.000 1.047 62 K CA -0.248 55.914 56.287 -0.208 0.000 1.072 62 K CB 1.413 33.859 32.500 -0.088 0.000 0.863 62 K HN -0.363 7.954 8.250 -0.160 -0.164 0.530 63 L N -0.273 120.593 121.223 -0.594 0.000 2.422 63 L HA 0.391 4.054 4.340 -1.129 0.000 0.264 63 L C -2.652 173.925 176.870 -0.487 0.000 0.984 63 L CA -3.018 51.227 54.840 -0.991 0.000 0.819 63 L CB 1.800 42.760 42.059 -1.831 0.000 1.330 63 L HN -0.696 7.373 8.230 -0.412 -0.087 0.410 64 P HA 0.012 4.428 4.420 -0.006 0.000 0.266 64 P C -0.654 176.754 177.300 0.181 0.000 1.215 64 P CA -0.115 63.003 63.100 0.030 0.000 0.763 64 P CB 0.372 32.142 31.700 0.117 0.000 0.806 65 G N 0.786 109.644 108.800 0.097 0.000 2.613 65 G HA2 0.156 4.235 3.960 0.198 0.000 0.303 65 G HA3 0.156 4.162 3.960 0.075 0.000 0.303 65 G C -2.164 172.784 174.900 0.081 0.000 1.312 65 G CA -1.709 43.461 45.100 0.116 0.000 1.036 65 G HN 0.153 8.470 8.290 0.045 0.000 0.513 66 K N -2.846 117.591 120.400 0.062 0.000 2.675 66 K HA 0.032 4.372 4.320 0.033 0.000 0.280 66 K C -1.136 175.480 176.600 0.027 0.000 0.993 66 K CA -0.273 56.037 56.287 0.038 0.000 0.863 66 K CB 2.321 34.840 32.500 0.032 0.000 1.438 66 K HN -0.441 7.849 8.250 0.066 0.000 0.389 67 S N 2.679 118.390 115.700 0.019 0.000 3.870 67 S HA 0.028 4.507 4.470 0.015 0.000 0.198 67 S C -0.622 173.983 174.600 0.009 0.000 1.336 67 S CA -0.135 58.073 58.200 0.014 0.000 1.049 67 S CB -1.802 61.404 63.200 0.010 0.000 1.412 67 S HN 0.359 8.680 8.310 0.018 0.000 0.448 68 G N 1.322 110.128 108.800 0.009 0.000 2.496 68 G HA2 -0.141 3.820 3.960 0.002 0.000 0.220 68 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.220 68 G C -2.595 172.300 174.900 -0.008 0.000 3.253 68 G CA 0.261 45.362 45.100 0.001 0.000 0.843 68 G HN 0.469 8.680 8.290 0.015 0.089 0.512 69 R N 2.619 123.112 120.500 -0.011 0.000 2.832 69 R HA 0.226 4.531 4.340 -0.059 0.000 0.283 69 R C -3.148 173.125 176.300 -0.044 0.000 0.998 69 R CA -0.673 55.399 56.100 -0.046 0.000 0.843 69 R CB 2.451 32.715 30.300 -0.059 0.000 1.332 69 R HN -0.087 8.184 8.270 0.001 0.000 0.490 70 T N 0.645 115.127 114.554 -0.121 0.000 2.840 70 T HA 0.415 4.784 4.350 0.031 0.000 0.317 70 T C -2.770 171.799 174.700 -0.219 0.000 1.401 70 T CA -0.048 62.011 62.100 -0.070 0.000 1.028 70 T CB 3.358 72.204 68.868 -0.038 0.000 1.317 70 T HN 0.915 9.025 8.240 -0.217 0.000 0.495 71 W N 0.902 122.158 121.300 -0.073 0.000 2.819 71 W HA 0.446 5.104 4.660 -0.195 -0.115 0.337 71 W C -1.216 175.198 176.519 -0.174 0.000 1.077 71 W CA -0.752 56.506 57.345 -0.144 0.000 1.226 71 W CB 3.857 33.247 29.460 -0.117 0.000 1.419 71 W HN 0.288 8.584 8.180 0.194 0.000 0.502 72 R N 0.900 121.302 120.500 -0.164 0.000 2.795 72 R HA 0.460 4.841 4.340 -0.062 -0.078 0.275 72 R C -2.306 173.577 176.300 -0.695 0.000 0.981 72 R CA -1.200 54.659 56.100 -0.400 0.000 0.917 72 R CB 4.147 34.131 30.300 -0.528 0.000 1.202 72 R HN 0.697 8.792 8.270 -0.292 0.000 0.469 73 E N 0.994 121.114 120.200 -0.133 0.000 2.299 73 E HA 0.989 5.570 4.350 0.129 -0.154 0.260 73 E C -1.252 175.605 176.600 0.429 0.000 0.944 73 E CA -2.274 54.237 56.400 0.185 0.000 0.815 73 E CB 3.557 33.523 29.700 0.442 0.000 1.252 73 E HN 0.247 8.631 8.360 0.041 0.000 0.418 74 A N -1.731 121.356 122.820 0.444 0.000 2.555 74 A HA 0.261 4.882 4.320 0.315 -0.112 0.297 74 A C -2.475 175.280 177.584 0.286 0.000 1.060 74 A CA -0.305 51.923 52.037 0.318 0.000 0.710 74 A CB 3.525 22.541 19.000 0.026 0.000 1.282 74 A HN 0.190 8.584 8.150 0.407 0.000 0.399 75 D N 2.105 122.705 120.400 0.333 0.000 2.400 75 D HA 0.073 4.790 4.640 0.129 0.000 0.238 75 D C -0.849 175.627 176.300 0.292 0.000 1.157 75 D CA 2.274 56.404 54.000 0.217 0.000 0.889 75 D CB 1.514 42.350 40.800 0.060 0.000 1.199 75 D HN 0.716 9.184 8.370 0.367 0.122 0.436 76 I N -0.373 120.310 120.570 0.188 0.000 2.769 76 I HA 0.396 4.738 4.170 0.287 0.000 0.298 76 I C -1.119 175.106 176.117 0.180 0.000 1.128 76 I CA -2.569 58.861 61.300 0.218 0.000 1.031 76 I CB 3.056 41.178 38.000 0.205 0.000 1.235 76 I HN -0.287 7.993 8.210 0.117 0.000 0.423 77 N N 2.041 120.846 118.700 0.174 0.000 2.610 77 N HA -0.472 4.323 4.740 0.092 0.000 0.271 77 N C -2.265 173.338 175.510 0.154 0.000 1.146 77 N CA 1.592 54.719 53.050 0.129 0.000 0.711 77 N CB -0.915 37.646 38.487 0.123 0.000 0.883 77 N HN 0.782 9.160 8.380 0.179 0.109 0.548 78 Y N -0.907 119.389 120.300 -0.008 0.000 2.576 78 Y HA 0.159 4.707 4.550 -0.003 0.000 0.346 78 Y C -1.875 174.003 175.900 -0.037 0.000 1.018 78 Y CA -0.374 57.712 58.100 -0.024 0.000 1.050 78 Y CB 3.391 41.817 38.460 -0.056 0.000 1.280 78 Y HN -0.494 7.873 8.280 0.146 0.000 0.474 79 T N 1.280 115.059 114.554 -1.293 0.000 3.464 79 T HA -0.004 4.040 4.350 -0.509 0.000 0.222 79 T C -1.619 172.430 174.700 -1.084 0.000 0.982 79 T CA 0.025 61.616 62.100 -0.849 0.000 1.132 79 T CB 0.970 69.585 68.868 -0.422 0.000 1.226 79 T HN -0.271 6.856 8.240 -1.856 0.000 0.346 80 S N 1.336 116.503 115.700 -0.888 0.000 2.609 80 S HA 0.081 4.480 4.470 -0.118 0.000 0.250 80 S C -1.182 173.408 174.600 -0.016 0.000 1.112 80 S CA -0.510 57.511 58.200 -0.298 0.000 1.102 80 S CB 0.135 63.263 63.200 -0.121 0.000 1.124 80 S HN -0.413 7.456 8.310 -0.735 0.000 0.460 81 G N 6.395 115.420 108.800 0.375 0.000 2.070 81 G HA2 -0.083 4.039 3.960 0.270 0.000 0.076 81 G HA3 -0.083 4.057 3.960 0.300 0.000 0.076 81 G C -2.484 172.764 174.900 0.580 0.000 0.735 81 G CA 1.073 46.405 45.100 0.386 0.000 1.158 81 G HN 0.922 9.693 8.290 0.802 0.000 0.393 82 F N 0.172 120.364 119.950 0.403 0.000 2.980 82 F HA 0.436 5.075 4.527 0.187 0.000 0.335 82 F C -1.522 174.398 175.800 0.200 0.000 1.210 82 F CA -1.988 56.150 58.000 0.229 0.000 0.986 82 F CB 3.102 42.181 39.000 0.131 0.000 1.469 82 F HN -0.147 8.522 8.300 0.615 0.000 0.519 83 R N -1.147 118.938 120.500 -0.691 0.000 3.066 83 R HA 0.072 4.403 4.340 -0.261 -0.148 0.220 83 R C -0.709 175.645 176.300 0.090 0.000 1.122 83 R CA 0.574 56.493 56.100 -0.302 0.000 1.083 83 R CB 0.853 30.915 30.300 -0.397 0.000 0.947 83 R HN 0.174 6.935 8.270 -2.515 0.000 0.495 84 N N -3.560 115.189 118.700 0.081 0.000 3.593 84 N HA 0.044 4.876 4.740 0.153 0.000 0.357 84 N C -1.235 174.303 175.510 0.047 0.000 1.518 84 N CA -0.325 52.789 53.050 0.107 0.000 0.823 84 N CB 0.739 39.286 38.487 0.100 0.000 2.346 84 N HN -0.008 8.388 8.380 0.026 0.000 0.521 85 S N -2.549 113.152 115.700 0.003 0.000 2.524 85 S HA -0.023 4.400 4.470 -0.079 0.000 0.215 85 S C 0.005 174.509 174.600 -0.161 0.000 0.986 85 S CA 0.336 58.491 58.200 -0.074 0.000 0.911 85 S CB 0.829 63.997 63.200 -0.054 0.000 0.805 85 S HN -0.016 8.305 8.310 0.018 0.000 0.501 86 D N 3.698 124.038 120.400 -0.099 0.000 2.339 86 D HA 0.166 4.876 4.640 -0.166 -0.169 0.241 86 D C -1.460 174.772 176.300 -0.113 0.000 1.183 86 D CA 0.756 54.693 54.000 -0.106 0.000 0.859 86 D CB 0.591 41.388 40.800 -0.005 0.000 1.067 86 D HN -0.588 7.894 8.370 -0.037 -0.134 0.484 87 R N 2.917 123.293 120.500 -0.208 0.000 2.725 87 R HA 0.511 4.946 4.340 -0.012 -0.102 0.277 87 R C -2.155 174.125 176.300 -0.034 0.000 0.987 87 R CA -2.216 53.800 56.100 -0.140 0.000 0.901 87 R CB 4.795 34.860 30.300 -0.392 0.000 1.207 87 R HN -0.201 7.895 8.270 -0.289 0.000 0.463 88 I N 1.570 122.221 120.570 0.135 0.000 2.474 88 I HA 0.547 4.966 4.170 0.227 -0.113 0.294 88 I C -2.994 173.369 176.117 0.410 0.000 1.005 88 I CA -2.173 59.277 61.300 0.250 0.000 1.113 88 I CB 3.637 41.766 38.000 0.214 0.000 1.289 88 I HN 0.628 8.938 8.210 0.166 0.000 0.436 89 L N 7.104 128.611 121.223 0.473 0.000 2.333 89 L HA 0.665 5.308 4.340 0.247 -0.155 0.280 89 L C -1.465 175.779 176.870 0.623 0.000 1.004 89 L CA -2.282 52.795 54.840 0.394 0.000 0.820 89 L CB 2.140 44.217 42.059 0.030 0.000 1.247 89 L HN 1.229 9.628 8.230 0.490 0.126 0.416 90 Y N 0.562 121.055 120.300 0.321 0.000 2.341 90 Y HA 0.942 5.724 4.550 0.085 -0.181 0.338 90 Y C -1.092 174.603 175.900 -0.341 0.000 0.965 90 Y CA -3.985 54.142 58.100 0.045 0.000 1.108 90 Y CB 1.066 39.482 38.460 -0.074 0.000 1.180 90 Y HN 0.827 8.817 8.280 -0.483 0.000 0.458 91 S N 2.541 117.681 115.700 -0.933 0.000 2.646 91 S HA 0.568 3.881 4.470 -2.100 -0.104 0.276 91 S C 1.949 176.142 174.600 -0.678 0.000 1.222 91 S CA -2.179 55.023 58.200 -1.664 0.000 1.014 91 S CB 2.561 64.463 63.200 -2.164 0.000 0.991 91 S HN 0.716 8.562 8.310 -0.588 0.111 0.533 92 S N 2.180 117.533 115.700 -0.579 0.000 2.474 92 S HA -0.157 4.246 4.470 -0.112 0.000 0.235 92 S C 0.439 174.969 174.600 -0.118 0.000 0.997 92 S CA 2.794 60.861 58.200 -0.222 0.000 0.949 92 S CB 0.035 63.132 63.200 -0.172 0.000 0.766 92 S HN 0.762 8.593 8.310 -0.800 0.000 0.517 93 D N 0.123 120.403 120.400 -0.199 0.000 2.328 93 D HA 0.007 4.646 4.640 -0.001 0.000 0.226 93 D C -0.464 175.921 176.300 0.142 0.000 1.066 93 D CA -0.226 53.751 54.000 -0.037 0.000 0.861 93 D CB -0.466 40.297 40.800 -0.063 0.000 0.912 93 D HN -0.625 7.444 8.370 -0.418 0.049 0.521 94 W N -4.595 116.606 121.300 -0.164 0.000 3.038 94 W HA -0.492 4.107 4.660 -0.101 0.000 0.317 94 W C -1.856 174.634 176.519 -0.048 0.000 1.226 94 W CA 1.887 59.176 57.345 -0.095 0.000 0.612 94 W CB -2.586 26.843 29.460 -0.053 0.000 2.296 94 W HN -0.342 7.643 8.180 0.010 0.201 1.251 95 L N -0.250 120.955 121.223 -0.030 0.000 2.307 95 L HA 0.238 4.682 4.340 0.175 0.000 0.282 95 L C -0.897 176.092 176.870 0.199 0.000 1.051 95 L CA -0.830 54.087 54.840 0.129 0.000 0.804 95 L CB 1.035 43.239 42.059 0.242 0.000 1.197 95 L HN 0.313 8.408 8.230 -0.185 0.024 0.431 96 I N 1.340 122.080 120.570 0.283 0.000 2.362 96 I HA 0.421 4.897 4.170 0.319 -0.114 0.289 96 I C -1.083 175.287 176.117 0.422 0.000 0.994 96 I CA -2.469 59.005 61.300 0.291 0.000 1.158 96 I CB 0.101 38.135 38.000 0.057 0.000 1.315 96 I HN 0.348 8.587 8.210 0.217 0.101 0.451 97 Y N 7.748 128.194 120.300 0.243 0.000 2.446 97 Y HA 0.284 4.926 4.550 0.153 0.000 0.345 97 Y C -1.903 174.187 175.900 0.316 0.000 0.984 97 Y CA -1.577 56.641 58.100 0.195 0.000 1.058 97 Y CB 4.188 42.595 38.460 -0.087 0.000 1.220 97 Y HN 1.458 10.024 8.280 0.675 0.119 0.455 98 K N 2.635 123.248 120.400 0.354 0.000 2.426 98 K HA 0.844 5.400 4.320 0.174 -0.131 0.251 98 K C -1.739 174.746 176.600 -0.192 0.000 0.941 98 K CA -1.802 54.547 56.287 0.104 0.000 0.808 98 K CB 4.256 36.684 32.500 -0.121 0.000 1.265 98 K HN 1.076 9.365 8.250 0.244 0.107 0.432 99 T N 2.476 116.716 114.554 -0.524 0.000 2.907 99 T HA 0.450 4.404 4.350 -0.659 0.000 0.290 99 T C -0.565 173.860 174.700 -0.458 0.000 1.066 99 T CA -2.562 59.076 62.100 -0.771 0.000 1.012 99 T CB 2.116 70.170 68.868 -1.358 0.000 1.184 99 T HN 0.860 8.874 8.240 -0.376 0.000 0.522 100 T N -2.794 111.539 114.554 -0.369 0.000 3.131 100 T HA 0.547 4.959 4.350 -0.225 -0.197 0.283 100 T C -0.409 174.178 174.700 -0.190 0.000 0.906 100 T CA -0.280 61.676 62.100 -0.240 0.000 0.882 100 T CB 1.585 70.341 68.868 -0.186 0.000 1.208 100 T HN 0.666 8.677 8.240 -0.382 0.000 0.561 101 D N 1.643 121.918 120.400 -0.209 0.000 2.402 101 D HA 0.060 4.648 4.640 -0.087 0.000 0.216 101 D C -0.298 175.936 176.300 -0.111 0.000 1.128 101 D CA -1.725 52.201 54.000 -0.123 0.000 0.833 101 D CB -0.606 40.140 40.800 -0.090 0.000 0.971 101 D HN -0.587 7.617 8.370 -0.277 0.000 0.503 102 A N -1.979 120.707 122.820 -0.223 0.000 3.040 102 A HA -0.365 3.674 4.320 -0.469 0.000 0.279 102 A C -1.304 176.239 177.584 -0.070 0.000 1.380 102 A CA 0.626 52.537 52.037 -0.210 0.000 0.734 102 A CB -2.607 16.429 19.000 0.059 0.000 1.061 102 A HN -0.335 7.551 8.150 -0.315 0.075 0.446 103 Y N -6.341 113.860 120.300 -0.166 0.000 4.155 103 Y HA -0.705 3.663 4.550 -0.303 0.000 0.345 103 Y C 1.063 176.933 175.900 -0.049 0.000 1.140 103 Y CA 2.776 60.815 58.100 -0.102 0.000 2.047 103 Y CB -2.314 36.240 38.460 0.157 0.000 0.946 103 Y HN -0.348 7.446 8.280 -0.810 0.000 0.456 104 Q N -2.269 117.573 119.800 0.071 0.000 1.943 104 Q HA -0.317 4.088 4.340 0.108 0.000 0.213 104 Q C 0.501 176.524 176.000 0.038 0.000 1.017 104 Q CA 3.086 58.925 55.803 0.059 0.000 0.874 104 Q CB -0.014 28.734 28.738 0.016 0.000 0.960 104 Q HN 0.343 8.495 8.270 0.043 0.143 0.417 105 T N -5.044 109.480 114.554 -0.050 0.000 2.952 105 T HA 0.118 4.508 4.350 0.068 0.000 0.286 105 T C -1.773 172.870 174.700 -0.095 0.000 1.024 105 T CA -0.923 61.169 62.100 -0.014 0.000 1.029 105 T CB 2.402 71.249 68.868 -0.034 0.000 1.094 105 T HN -0.195 8.566 8.240 -0.107 -0.585 0.515 106 F N -0.218 119.709 119.950 -0.038 0.000 2.569 106 F HA 0.312 4.903 4.527 -0.070 -0.105 0.312 106 F C -0.523 175.240 175.800 -0.062 0.000 1.109 106 F CA -0.511 57.462 58.000 -0.045 0.000 0.919 106 F CB 4.544 43.536 39.000 -0.013 0.000 1.211 106 F HN 0.087 8.493 8.300 0.177 0.000 0.446 107 T N 6.190 120.836 114.554 0.153 0.000 2.861 107 T HA 0.408 4.746 4.350 -0.019 0.000 0.287 107 T C -1.953 172.670 174.700 -0.129 0.000 1.003 107 T CA -0.815 61.275 62.100 -0.016 0.000 0.977 107 T CB 2.622 71.437 68.868 -0.088 0.000 0.996 107 T HN 1.080 9.297 8.240 0.146 0.111 0.448 108 K N 7.556 127.766 120.400 -0.315 0.000 2.185 108 K HA 0.059 3.869 4.320 -0.851 0.000 0.271 108 K C -0.583 175.851 176.600 -0.277 0.000 1.013 108 K CA 0.132 56.070 56.287 -0.582 0.000 0.943 108 K CB 0.756 32.834 32.500 -0.704 0.000 0.998 108 K HN 0.441 8.547 8.250 -0.240 0.000 0.468 109 I N -0.726 119.720 120.570 -0.206 0.000 4.338 109 I HA 0.301 4.417 4.170 -0.089 0.000 0.315 109 I C 0.007 176.094 176.117 -0.050 0.000 1.262 109 I CA 0.239 61.486 61.300 -0.088 0.000 1.298 109 I CB 2.295 40.276 38.000 -0.030 0.000 1.257 109 I HN 0.290 8.358 8.210 -0.237 0.000 0.444 110 R N 0.000 120.470 120.500 -0.050 0.000 2.786 110 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 110 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 110 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 110 R HN 0.000 8.229 8.270 -0.069 0.000 0.535