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 1kn5_1_A DATA FIRST_RESID 3 DATA SEQUENCE NNKQYELFMK SLIENCKKRN MPLQSIPEIG NRKINLFYLY MLVQKFGGAD DATA SEQUENCE QVTRTQQWSM VAQRLQISDY QQLESIYFRI LLPYERHMIS QEGIKETQAK DATA SEQUENCE RI 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 N HA 0.000 4.634 4.740 -0.176 0.000 0.220 3 N C 0.000 175.294 175.510 -0.359 0.000 1.280 3 N CA 0.000 52.949 53.050 -0.169 0.000 0.885 3 N CB 0.000 38.434 38.487 -0.088 0.000 1.341 4 N N -0.098 118.421 118.700 -0.302 0.000 2.409 4 N HA -0.106 4.335 4.740 -0.499 0.000 0.179 4 N C 0.878 176.054 175.510 -0.556 0.000 1.032 4 N CA 1.033 53.853 53.050 -0.383 0.000 0.898 4 N CB 0.455 38.890 38.487 -0.087 0.000 0.971 4 N HN 0.047 8.317 8.380 -0.183 0.000 0.441 5 K N -1.018 119.139 120.400 -0.406 0.000 2.314 5 K HA -0.002 4.166 4.320 -0.253 0.000 0.198 5 K C 1.122 177.470 176.600 -0.421 0.000 1.045 5 K CA 1.619 57.714 56.287 -0.321 0.000 0.988 5 K CB -0.055 32.330 32.500 -0.193 0.000 0.783 5 K HN -0.014 8.009 8.250 -0.318 0.036 0.484 6 Q N -2.799 116.702 119.800 -0.499 0.000 2.242 6 Q HA -0.357 3.828 4.340 -0.258 0.000 0.211 6 Q C 1.991 177.676 176.000 -0.524 0.000 0.992 6 Q CA 3.664 59.239 55.803 -0.380 0.000 0.889 6 Q CB -0.412 28.179 28.738 -0.245 0.000 0.913 6 Q HN 0.530 8.398 8.270 -0.504 0.099 0.422 7 Y N -2.338 117.676 120.300 -0.477 0.000 2.070 7 Y HA -0.387 2.839 4.550 -2.206 0.000 0.279 7 Y C 2.551 177.842 175.900 -1.015 0.000 1.134 7 Y CA 2.285 59.769 58.100 -1.026 0.000 1.113 7 Y CB -1.521 36.716 38.460 -0.371 0.000 0.981 7 Y HN -0.581 6.999 8.280 -1.109 0.034 0.487 8 E N -0.451 119.544 120.200 -0.341 0.000 2.233 8 E HA -0.342 3.886 4.350 -0.204 0.000 0.199 8 E C 2.622 179.045 176.600 -0.294 0.000 1.004 8 E CA 3.555 59.804 56.400 -0.252 0.000 0.819 8 E CB -0.844 28.769 29.700 -0.145 0.000 0.738 8 E HN -0.238 7.996 8.360 -0.210 0.000 0.478 9 L N -1.442 119.560 121.223 -0.369 0.000 1.950 9 L HA -0.258 3.977 4.340 -0.175 0.000 0.210 9 L C 2.033 178.740 176.870 -0.272 0.000 1.079 9 L CA 2.844 57.526 54.840 -0.264 0.000 0.754 9 L CB -0.496 41.435 42.059 -0.213 0.000 0.889 9 L HN -0.612 7.221 8.230 -0.431 0.138 0.433 10 F N -3.546 116.228 119.950 -0.293 0.000 2.250 10 F HA -0.304 3.926 4.527 -0.495 0.000 0.301 10 F C 1.484 177.124 175.800 -0.266 0.000 1.077 10 F CA 1.232 58.901 58.000 -0.553 0.000 1.348 10 F CB -1.391 36.800 39.000 -1.348 0.000 1.040 10 F HN -0.736 7.267 8.300 -0.494 0.000 0.509 11 M N 1.745 121.158 119.600 -0.313 0.000 2.084 11 M HA -0.535 4.154 4.480 0.349 0.000 0.259 11 M C 1.587 177.891 176.300 0.007 0.000 1.072 11 M CA 4.482 59.775 55.300 -0.012 0.000 1.107 11 M CB 0.074 32.560 32.600 -0.190 0.000 1.299 11 M HN 0.743 8.317 8.290 -0.976 0.130 0.413 12 K N -2.879 117.480 120.400 -0.068 0.000 2.144 12 K HA -0.459 3.858 4.320 -0.005 0.000 0.209 12 K C 2.499 179.090 176.600 -0.016 0.000 1.047 12 K CA 3.254 59.524 56.287 -0.027 0.000 0.927 12 K CB -0.922 31.557 32.500 -0.035 0.000 0.716 12 K HN -0.357 7.705 8.250 -0.135 0.108 0.454 13 S N -0.857 114.782 115.700 -0.102 0.000 2.343 13 S HA -0.303 4.157 4.470 -0.016 0.000 0.219 13 S C 2.080 176.416 174.600 -0.440 0.000 1.033 13 S CA 3.868 61.851 58.200 -0.363 0.000 1.014 13 S CB 0.018 62.739 63.200 -0.799 0.000 0.915 13 S HN -0.750 7.388 8.310 -0.105 0.109 0.435 14 L N 1.322 122.394 121.223 -0.252 0.000 1.990 14 L HA -0.322 3.994 4.340 -0.040 0.000 0.213 14 L C 1.537 178.456 176.870 0.082 0.000 1.072 14 L CA 3.278 58.111 54.840 -0.012 0.000 0.755 14 L CB -0.738 41.426 42.059 0.176 0.000 0.889 14 L HN -0.275 7.908 8.230 -0.079 0.000 0.432 15 I N -1.944 118.674 120.570 0.079 0.000 2.145 15 I HA -0.583 3.637 4.170 0.083 0.000 0.244 15 I C 2.348 178.524 176.117 0.098 0.000 1.075 15 I CA 3.821 65.170 61.300 0.081 0.000 1.332 15 I CB -1.047 36.989 38.000 0.060 0.000 1.033 15 I HN 0.379 8.634 8.210 0.074 0.000 0.410 16 E N -2.215 118.056 120.200 0.119 0.000 2.273 16 E HA -0.444 3.972 4.350 0.109 0.000 0.198 16 E C 2.073 178.774 176.600 0.169 0.000 1.002 16 E CA 3.013 59.502 56.400 0.148 0.000 0.828 16 E CB -0.329 29.490 29.700 0.199 0.000 0.747 16 E HN -0.301 8.121 8.360 0.104 0.000 0.491 17 N N -0.554 118.270 118.700 0.207 0.000 2.197 17 N HA -0.108 4.736 4.740 0.173 0.000 0.184 17 N C 2.108 177.690 175.510 0.119 0.000 1.030 17 N CA 3.117 56.281 53.050 0.190 0.000 0.851 17 N CB 0.675 39.323 38.487 0.267 0.000 1.003 17 N HN 0.058 8.367 8.380 0.206 0.195 0.430 18 C N -0.733 118.631 119.300 0.107 0.000 2.413 18 C HA -0.490 4.020 4.460 0.083 0.000 0.276 18 C C 1.763 176.797 174.990 0.073 0.000 1.248 18 C CA 4.060 63.129 59.018 0.084 0.000 1.742 18 C CB 0.297 28.083 27.740 0.077 0.000 2.017 18 C HN 0.231 8.530 8.230 0.115 0.000 0.481 19 K N -0.406 120.038 120.400 0.074 0.000 2.228 19 K HA -0.239 4.114 4.320 0.054 0.000 0.202 19 K C 1.618 178.254 176.600 0.060 0.000 1.051 19 K CA 2.738 59.062 56.287 0.061 0.000 0.960 19 K CB 0.197 32.732 32.500 0.058 0.000 0.743 19 K HN 0.328 8.620 8.250 0.083 0.007 0.458 20 K N -3.995 116.447 120.400 0.070 0.000 2.356 20 K HA -0.089 4.263 4.320 0.053 0.000 0.195 20 K C 1.540 178.173 176.600 0.055 0.000 1.037 20 K CA 1.770 58.093 56.287 0.062 0.000 1.014 20 K CB -0.014 32.528 32.500 0.070 0.000 0.815 20 K HN -0.794 7.358 8.250 0.084 0.149 0.507 21 R N -0.477 120.060 120.500 0.061 0.000 2.426 21 R HA 0.069 4.440 4.340 0.051 0.000 0.263 21 R C -1.091 175.246 176.300 0.061 0.000 0.961 21 R CA -0.488 55.648 56.100 0.059 0.000 1.086 21 R CB -0.718 29.622 30.300 0.066 0.000 1.186 21 R HN 0.015 8.091 8.270 0.070 0.235 0.537 22 N N -2.193 116.539 118.700 0.053 0.000 2.780 22 N HA -0.387 4.378 4.740 0.042 0.000 0.247 22 N C -0.617 174.922 175.510 0.049 0.000 1.076 22 N CA 0.806 53.885 53.050 0.047 0.000 0.688 22 N CB -0.767 37.746 38.487 0.043 0.000 0.957 22 N HN -0.553 7.757 8.380 0.052 0.101 0.551 23 M N -4.381 115.251 119.600 0.052 0.000 2.787 23 M HA -0.309 4.233 4.480 0.056 -0.028 0.176 23 M C -2.144 174.190 176.300 0.056 0.000 1.139 23 M CA 0.045 55.376 55.300 0.052 0.000 0.681 23 M CB -0.492 32.133 32.600 0.042 0.000 1.180 23 M HN 0.417 8.669 8.290 0.054 0.071 0.788 24 P HA 0.021 4.484 4.420 0.072 0.000 0.238 24 P C -1.873 175.470 177.300 0.071 0.000 1.714 24 P CA 0.428 63.576 63.100 0.079 0.000 0.908 24 P CB -1.629 30.139 31.700 0.113 0.000 1.893 25 L N -6.721 114.534 121.223 0.054 0.000 1.573 25 L HA 0.165 4.530 4.340 0.042 0.000 0.168 25 L C -0.235 176.655 176.870 0.034 0.000 1.289 25 L CA 0.608 55.475 54.840 0.045 0.000 1.288 25 L CB 0.388 42.476 42.059 0.049 0.000 2.596 25 L HN -0.043 8.123 8.230 0.049 0.094 0.490 26 Q N -2.198 117.623 119.800 0.035 0.000 2.416 26 Q HA -0.287 4.070 4.340 0.029 0.000 0.235 26 Q C -1.543 174.472 176.000 0.024 0.000 0.773 26 Q CA 1.567 57.387 55.803 0.028 0.000 1.286 26 Q CB -0.380 28.372 28.738 0.023 0.000 1.556 26 Q HN 0.129 8.423 8.270 0.040 0.000 0.650 27 S N -4.400 111.316 115.700 0.027 0.000 2.804 27 S HA -0.036 4.448 4.470 0.024 0.000 0.296 27 S C -2.008 172.608 174.600 0.026 0.000 0.865 27 S CA 0.224 58.438 58.200 0.023 0.000 0.809 27 S CB 1.545 64.754 63.200 0.016 0.000 1.011 27 S HN -0.485 7.770 8.310 0.032 0.075 0.495 28 I N 3.391 123.977 120.570 0.027 0.000 2.662 28 I HA 0.035 4.228 4.170 0.037 0.000 0.285 28 I C -0.226 175.902 176.117 0.018 0.000 1.161 28 I CA -3.116 58.201 61.300 0.029 0.000 1.415 28 I CB -0.690 37.329 38.000 0.031 0.000 1.385 28 I HN 0.063 8.288 8.210 0.025 0.000 0.552 29 P HA 0.028 4.449 4.420 0.002 0.000 0.235 29 P C -1.111 176.187 177.300 -0.004 0.000 1.720 29 P CA -0.947 62.156 63.100 0.005 0.000 1.003 29 P CB -1.663 30.042 31.700 0.008 0.000 1.968 30 E N 1.223 121.420 120.200 -0.005 0.000 2.244 30 E HA -0.336 4.007 4.350 -0.012 0.000 0.243 30 E C -1.109 175.475 176.600 -0.026 0.000 1.250 30 E CA 0.721 57.113 56.400 -0.015 0.000 0.988 30 E CB -1.077 28.614 29.700 -0.015 0.000 1.095 30 E HN 0.424 8.713 8.360 -0.001 0.070 0.454 31 I N 2.683 123.234 120.570 -0.033 0.000 2.342 31 I HA 0.034 4.177 4.170 -0.044 0.000 0.291 31 I C 0.320 176.405 176.117 -0.055 0.000 1.010 31 I CA -1.630 59.643 61.300 -0.046 0.000 1.308 31 I CB -0.666 37.300 38.000 -0.056 0.000 1.400 31 I HN 0.069 8.252 8.210 -0.028 0.010 0.488 32 G N 8.358 117.125 108.800 -0.055 0.000 2.475 32 G HA2 -0.254 3.669 3.960 -0.060 0.000 0.198 32 G HA3 -0.254 3.666 3.960 -0.066 0.000 0.198 32 G C -1.071 173.798 174.900 -0.051 0.000 2.226 32 G CA 0.110 45.175 45.100 -0.059 0.000 1.626 32 G HN 0.488 8.747 8.290 -0.051 0.000 0.534 33 N N -0.354 118.316 118.700 -0.050 0.000 3.608 33 N HA -0.043 4.674 4.740 -0.037 0.000 0.134 33 N C -1.898 173.586 175.510 -0.044 0.000 0.977 33 N CA 0.655 53.679 53.050 -0.043 0.000 3.004 33 N CB 0.471 38.933 38.487 -0.041 0.000 1.225 33 N HN 0.033 8.380 8.380 -0.055 0.000 0.796 34 R N -3.520 116.951 120.500 -0.048 0.000 3.247 34 R HA -0.011 4.305 4.340 -0.041 0.000 0.272 34 R C -2.396 173.872 176.300 -0.054 0.000 0.916 34 R CA -0.989 55.080 56.100 -0.051 0.000 0.799 34 R CB 0.530 30.793 30.300 -0.061 0.000 1.579 34 R HN -0.594 7.648 8.270 -0.048 0.000 0.469 35 K N -0.220 120.141 120.400 -0.065 0.000 2.550 35 K HA -0.139 4.158 4.320 -0.039 0.000 0.280 35 K C 0.041 176.605 176.600 -0.060 0.000 0.987 35 K CA 0.358 56.606 56.287 -0.065 0.000 1.048 35 K CB 0.304 32.740 32.500 -0.106 0.000 0.879 35 K HN 0.016 8.225 8.250 -0.068 0.000 0.491 36 I N -0.320 120.240 120.570 -0.016 0.000 2.948 36 I HA -0.089 4.072 4.170 -0.015 0.000 0.290 36 I C 0.363 176.499 176.117 0.032 0.000 1.226 36 I CA 0.502 61.807 61.300 0.008 0.000 1.413 36 I CB -0.207 37.819 38.000 0.045 0.000 1.352 36 I HN -0.051 8.158 8.210 -0.002 0.000 0.597 37 N N 4.935 123.652 118.700 0.028 0.000 2.541 37 N HA 0.188 5.016 4.740 0.146 0.000 0.297 37 N C 0.268 175.850 175.510 0.120 0.000 1.503 37 N CA -1.555 51.544 53.050 0.081 0.000 0.919 37 N CB -0.459 38.000 38.487 -0.047 0.000 1.305 37 N HN 0.318 8.700 8.380 0.004 0.000 0.501 38 L N -0.714 120.560 121.223 0.085 0.000 1.978 38 L HA -0.468 3.863 4.340 -0.016 0.000 0.235 38 L C 1.208 178.060 176.870 -0.029 0.000 1.094 38 L CA 3.812 58.646 54.840 -0.010 0.000 0.814 38 L CB -0.490 41.527 42.059 -0.071 0.000 0.911 38 L HN -0.097 8.137 8.230 0.117 0.066 0.442 39 F N -4.044 115.785 119.950 -0.201 0.000 2.271 39 F HA -0.402 4.192 4.527 0.112 0.000 0.302 39 F C 1.966 177.603 175.800 -0.271 0.000 1.063 39 F CA 3.009 60.845 58.000 -0.272 0.000 1.362 39 F CB -0.798 37.751 39.000 -0.751 0.000 1.060 39 F HN -0.319 7.951 8.300 -0.050 0.000 0.521 40 Y N 0.205 120.473 120.300 -0.053 0.000 2.159 40 Y HA -0.457 4.063 4.550 -0.050 0.000 0.263 40 Y C 1.744 177.624 175.900 -0.034 0.000 1.082 40 Y CA 4.400 62.476 58.100 -0.040 0.000 1.072 40 Y CB 0.123 38.578 38.460 -0.009 0.000 1.003 40 Y HN -0.486 7.748 8.280 0.196 0.164 0.474 41 L N -3.196 118.152 121.223 0.208 0.000 2.197 41 L HA -0.468 3.945 4.340 0.123 0.000 0.215 41 L C 1.733 178.690 176.870 0.145 0.000 1.095 41 L CA 2.988 57.896 54.840 0.114 0.000 0.764 41 L CB -0.670 41.399 42.059 0.016 0.000 0.897 41 L HN -0.628 7.740 8.230 0.229 0.000 0.436 42 Y N 0.407 120.690 120.300 -0.028 0.000 2.163 42 Y HA -0.339 4.216 4.550 0.008 0.000 0.288 42 Y C 1.250 177.136 175.900 -0.024 0.000 1.136 42 Y CA 1.246 59.295 58.100 -0.085 0.000 1.147 42 Y CB -0.349 37.910 38.460 -0.335 0.000 0.987 42 Y HN 0.327 8.657 8.280 0.144 0.035 0.509 43 M N -1.656 117.693 119.600 -0.418 0.000 2.255 43 M HA -0.329 3.720 4.480 -0.717 0.000 0.259 43 M C 1.515 177.745 176.300 -0.116 0.000 1.071 43 M CA 2.041 57.080 55.300 -0.436 0.000 1.074 43 M CB -1.297 31.085 32.600 -0.363 0.000 1.384 43 M HN 0.379 8.252 8.290 -0.332 0.218 0.415 44 L N -6.303 114.940 121.223 0.033 0.000 2.162 44 L HA -0.068 4.315 4.340 0.072 0.000 0.205 44 L C 1.954 178.967 176.870 0.238 0.000 1.086 44 L CA 1.913 56.825 54.840 0.121 0.000 0.778 44 L CB -0.896 41.247 42.059 0.141 0.000 0.928 44 L HN -0.942 7.154 8.230 0.050 0.164 0.446 45 V N 1.630 121.779 119.914 0.393 0.000 2.568 45 V HA -0.475 4.000 4.120 0.590 0.000 0.253 45 V C 1.018 177.344 176.094 0.388 0.000 1.072 45 V CA 2.683 65.311 62.300 0.546 0.000 1.084 45 V CB -0.620 31.677 31.823 0.790 0.000 0.676 45 V HN 0.078 8.385 8.190 0.383 0.113 0.469 46 Q N -0.648 119.332 119.800 0.300 0.000 2.268 46 Q HA -0.458 4.056 4.340 0.289 0.000 0.213 46 Q C 1.389 177.495 176.000 0.176 0.000 0.995 46 Q CA 3.182 59.119 55.803 0.223 0.000 0.901 46 Q CB -0.284 28.514 28.738 0.100 0.000 0.921 46 Q HN -0.451 7.935 8.270 0.262 0.041 0.421 47 K N -2.413 118.074 120.400 0.144 0.000 2.173 47 K HA -0.272 4.059 4.320 0.018 0.000 0.207 47 K C 1.270 177.874 176.600 0.006 0.000 1.046 47 K CA 2.103 58.419 56.287 0.049 0.000 0.929 47 K CB -0.376 32.144 32.500 0.033 0.000 0.720 47 K HN -0.490 7.716 8.250 0.168 0.144 0.453 48 F N -3.779 116.214 119.950 0.071 0.000 2.514 48 F HA 0.134 4.667 4.527 0.009 0.000 0.281 48 F C 1.303 177.130 175.800 0.046 0.000 1.060 48 F CA 0.569 58.583 58.000 0.023 0.000 1.397 48 F CB 1.671 40.640 39.000 -0.052 0.000 1.129 48 F HN 0.293 8.610 8.300 0.301 0.164 0.620 49 G N -2.266 106.737 108.800 0.339 0.000 2.363 49 G HA2 -0.345 3.799 3.960 0.307 0.000 0.238 49 G HA3 -0.345 3.746 3.960 0.218 0.000 0.238 49 G C -1.576 173.463 174.900 0.231 0.000 1.062 49 G CA 0.679 45.943 45.100 0.274 0.000 0.629 49 G HN -0.269 8.199 8.290 0.368 0.043 0.514 50 G N -0.012 108.835 108.800 0.077 0.000 2.588 50 G HA2 0.353 4.249 3.960 -0.107 0.000 0.312 50 G HA3 0.353 4.198 3.960 -0.192 0.000 0.312 50 G C -0.444 174.182 174.900 -0.455 0.000 1.257 50 G CA -2.130 42.875 45.100 -0.159 0.000 0.994 50 G HN -0.534 7.708 8.290 0.119 0.119 0.498 51 A N 6.642 128.919 122.820 -0.906 0.000 1.870 51 A HA -0.466 3.242 4.320 -1.020 0.000 0.219 51 A C 1.036 178.167 177.584 -0.755 0.000 1.224 51 A CA 3.585 54.896 52.037 -1.212 0.000 0.650 51 A CB -0.408 17.395 19.000 -1.995 0.000 0.836 51 A HN 0.362 7.839 8.150 -1.122 0.000 0.454 52 D N -1.980 118.101 120.400 -0.531 0.000 2.292 52 D HA -0.361 4.092 4.640 -0.313 0.000 0.205 52 D C 1.919 177.928 176.300 -0.485 0.000 0.994 52 D CA 3.963 57.735 54.000 -0.380 0.000 0.897 52 D CB -0.363 40.291 40.800 -0.242 0.000 0.907 52 D HN 0.237 8.303 8.370 -0.507 0.000 0.467 53 Q N -2.602 116.789 119.800 -0.682 0.000 2.297 53 Q HA 0.002 3.910 4.340 -0.721 0.000 0.203 53 Q C 1.848 177.114 176.000 -1.222 0.000 0.931 53 Q CA 2.271 57.470 55.803 -1.006 0.000 0.885 53 Q CB 0.411 28.333 28.738 -1.360 0.000 0.991 53 Q HN 0.109 7.780 8.270 -0.675 0.193 0.498 54 V N -1.002 118.298 119.914 -1.024 0.000 3.354 54 V HA 0.019 4.051 4.120 -0.147 0.000 0.258 54 V C 1.071 176.361 176.094 -1.340 0.000 1.159 54 V CA 0.746 62.609 62.300 -0.729 0.000 1.125 54 V CB 0.602 32.114 31.823 -0.518 0.000 0.774 54 V HN -0.142 7.384 8.190 -0.926 0.108 0.464 55 T N -3.560 110.231 114.554 -1.271 0.000 3.072 55 T HA -0.174 2.893 4.350 -2.138 0.000 0.266 55 T C -0.266 174.255 174.700 -0.298 0.000 1.127 55 T CA 2.212 63.722 62.100 -0.982 0.000 1.107 55 T CB 0.149 68.831 68.868 -0.310 0.000 0.910 55 T HN 0.282 7.800 8.240 -0.963 0.144 0.513 56 R N -1.764 118.547 120.500 -0.315 0.000 2.661 56 R HA 0.267 4.554 4.340 -0.088 0.000 0.429 56 R C -1.221 175.018 176.300 -0.100 0.000 1.044 56 R CA -0.907 55.105 56.100 -0.147 0.000 1.065 56 R CB -0.012 30.200 30.300 -0.146 0.000 1.377 56 R HN -0.765 7.160 8.270 -0.457 0.070 0.600 57 T N 0.454 114.989 114.554 -0.031 0.000 2.604 57 T HA 0.213 4.599 4.350 0.060 0.000 0.267 57 T C -0.479 174.306 174.700 0.141 0.000 0.923 57 T CA -1.746 60.411 62.100 0.094 0.000 1.077 57 T CB 2.165 71.213 68.868 0.302 0.000 1.392 57 T HN -0.678 7.527 8.240 -0.058 0.000 0.531 58 Q N -1.367 118.521 119.800 0.148 0.000 2.165 58 Q HA 0.040 4.457 4.340 0.129 0.000 0.197 58 Q C 1.958 178.075 176.000 0.195 0.000 0.952 58 Q CA 2.278 58.162 55.803 0.135 0.000 0.848 58 Q CB 0.417 29.200 28.738 0.075 0.000 0.931 58 Q HN 0.345 8.703 8.270 0.147 0.000 0.470 59 Q N 0.076 119.991 119.800 0.190 0.000 2.217 59 Q HA -0.336 4.098 4.340 0.157 0.000 0.209 59 Q C 2.028 178.289 176.000 0.434 0.000 0.988 59 Q CA 2.396 58.336 55.803 0.228 0.000 0.878 59 Q CB -1.000 27.838 28.738 0.167 0.000 0.909 59 Q HN -0.038 8.321 8.270 0.148 0.000 0.424 60 W N 0.072 121.468 121.300 0.161 0.000 2.342 60 W HA -0.455 4.316 4.660 0.184 0.000 0.297 60 W C 1.724 178.334 176.519 0.151 0.000 1.213 60 W CA 1.730 59.176 57.345 0.168 0.000 1.251 60 W CB -0.205 29.355 29.460 0.166 0.000 1.136 60 W HN 0.008 8.454 8.180 0.496 0.032 0.526 61 S N -1.372 114.529 115.700 0.336 0.000 2.387 61 S HA -0.477 4.100 4.470 0.178 0.000 0.230 61 S C 2.000 176.678 174.600 0.129 0.000 1.035 61 S CA 3.774 62.089 58.200 0.191 0.000 1.014 61 S CB -0.287 63.007 63.200 0.157 0.000 0.836 61 S HN 0.195 8.593 8.310 0.351 0.122 0.466 62 M N 0.717 120.416 119.600 0.165 0.000 2.059 62 M HA -0.470 4.066 4.480 0.093 0.000 0.259 62 M C 1.846 178.200 176.300 0.091 0.000 1.072 62 M CA 3.547 58.924 55.300 0.127 0.000 1.117 62 M CB 0.024 32.715 32.600 0.153 0.000 1.320 62 M HN -0.537 7.753 8.290 0.221 0.133 0.408 63 V N -0.582 119.400 119.914 0.114 0.000 2.216 63 V HA -0.528 3.607 4.120 0.026 0.000 0.242 63 V C 2.320 178.313 176.094 -0.169 0.000 1.042 63 V CA 5.054 67.332 62.300 -0.038 0.000 0.991 63 V CB -0.552 31.149 31.823 -0.203 0.000 0.633 63 V HN -0.749 7.591 8.190 0.249 0.000 0.449 64 A N -1.354 121.270 122.820 -0.327 0.000 1.954 64 A HA -0.455 3.657 4.320 -0.347 0.000 0.222 64 A C 1.815 179.325 177.584 -0.123 0.000 1.199 64 A CA 3.220 55.090 52.037 -0.277 0.000 0.657 64 A CB -0.985 17.876 19.000 -0.232 0.000 0.823 64 A HN 0.268 8.135 8.150 -0.472 0.000 0.463 65 Q N -5.537 114.235 119.800 -0.047 0.000 2.360 65 Q HA -0.066 4.254 4.340 -0.034 0.000 0.202 65 Q C 1.970 177.960 176.000 -0.016 0.000 0.915 65 Q CA 1.233 57.025 55.803 -0.019 0.000 0.943 65 Q CB -0.027 28.722 28.738 0.019 0.000 1.064 65 Q HN 0.059 8.182 8.270 -0.020 0.136 0.511 66 R N -0.333 120.155 120.500 -0.020 0.000 2.090 66 R HA -0.050 4.294 4.340 0.007 0.000 0.219 66 R C 1.253 177.534 176.300 -0.031 0.000 1.100 66 R CA 1.916 58.014 56.100 -0.003 0.000 0.991 66 R CB 0.920 31.240 30.300 0.033 0.000 0.893 66 R HN 0.180 8.218 8.270 -0.036 0.210 0.443 67 L N -5.337 115.853 121.223 -0.055 0.000 2.672 67 L HA 0.256 4.546 4.340 -0.084 0.000 0.236 67 L C -1.323 175.503 176.870 -0.074 0.000 1.186 67 L CA -0.994 53.801 54.840 -0.075 0.000 0.977 67 L CB -0.892 41.119 42.059 -0.080 0.000 1.203 67 L HN -0.747 7.443 8.230 -0.066 0.000 0.448 68 Q N -5.470 114.293 119.800 -0.062 0.000 2.451 68 Q HA -0.385 3.926 4.340 -0.047 0.000 0.305 68 Q C -0.632 175.327 176.000 -0.068 0.000 1.345 68 Q CA 0.970 56.739 55.803 -0.057 0.000 0.854 68 Q CB -1.672 27.035 28.738 -0.052 0.000 1.162 68 Q HN -0.097 8.028 8.270 -0.053 0.113 0.440 69 I N -1.910 118.609 120.570 -0.085 0.000 3.971 69 I HA 0.146 4.261 4.170 -0.090 0.000 0.303 69 I C -0.251 175.794 176.117 -0.120 0.000 1.233 69 I CA -0.802 60.436 61.300 -0.104 0.000 1.346 69 I CB 2.186 40.110 38.000 -0.125 0.000 1.273 69 I HN -0.488 7.670 8.210 -0.087 0.000 0.448 70 S N 1.165 116.797 115.700 -0.114 0.000 3.521 70 S HA -0.410 4.018 4.470 -0.071 0.000 0.362 70 S C -1.659 172.805 174.600 -0.225 0.000 1.044 70 S CA 1.562 59.696 58.200 -0.110 0.000 1.091 70 S CB -0.771 62.389 63.200 -0.067 0.000 0.908 70 S HN -0.224 7.944 8.310 -0.101 0.081 0.473 71 D N -1.607 118.618 120.400 -0.290 0.000 2.513 71 D HA 0.246 4.471 4.640 -0.692 0.000 0.295 71 D C 0.765 176.801 176.300 -0.441 0.000 1.202 71 D CA -1.498 52.230 54.000 -0.454 0.000 0.849 71 D CB 0.539 41.170 40.800 -0.281 0.000 1.116 71 D HN -0.175 8.033 8.370 -0.233 0.022 0.502 72 Y N 1.130 121.374 120.300 -0.094 0.000 2.264 72 Y HA -0.573 3.687 4.550 -0.483 0.000 0.282 72 Y C 0.894 176.806 175.900 0.019 0.000 1.204 72 Y CA 2.438 60.466 58.100 -0.120 0.000 1.228 72 Y CB -1.224 37.337 38.460 0.168 0.000 0.971 72 Y HN 0.056 7.876 8.280 -0.767 0.000 0.538 73 Q N -0.649 119.200 119.800 0.081 0.000 2.079 73 Q HA -0.391 4.116 4.340 0.278 0.000 0.200 73 Q C 2.329 178.364 176.000 0.059 0.000 0.974 73 Q CA 2.749 58.635 55.803 0.139 0.000 0.840 73 Q CB -1.058 27.715 28.738 0.058 0.000 0.898 73 Q HN 0.126 8.172 8.270 -0.293 0.048 0.430 74 Q N -0.677 119.093 119.800 -0.050 0.000 2.224 74 Q HA -0.262 4.071 4.340 -0.011 0.000 0.203 74 Q C 2.375 178.354 176.000 -0.035 0.000 0.970 74 Q CA 2.359 58.134 55.803 -0.047 0.000 0.865 74 Q CB -0.321 28.360 28.738 -0.093 0.000 0.922 74 Q HN 0.314 8.403 8.270 -0.128 0.105 0.445 75 L N -0.331 120.819 121.223 -0.121 0.000 1.943 75 L HA -0.362 3.818 4.340 -0.267 0.000 0.215 75 L C 2.116 179.120 176.870 0.222 0.000 1.074 75 L CA 3.299 57.997 54.840 -0.237 0.000 0.759 75 L CB -1.298 40.107 42.059 -1.089 0.000 0.888 75 L HN -0.422 7.579 8.230 -0.163 0.132 0.433 76 E N -1.785 118.734 120.200 0.532 0.000 2.396 76 E HA -0.453 4.333 4.350 0.727 0.000 0.200 76 E C 2.284 179.085 176.600 0.336 0.000 1.023 76 E CA 2.700 59.423 56.400 0.539 0.000 0.857 76 E CB -0.661 29.266 29.700 0.378 0.000 0.775 76 E HN -0.466 8.241 8.360 0.577 0.000 0.525 77 S N -1.684 114.142 115.700 0.210 0.000 2.406 77 S HA -0.204 4.359 4.470 0.155 0.000 0.228 77 S C 1.417 176.109 174.600 0.153 0.000 1.020 77 S CA 2.826 61.114 58.200 0.147 0.000 0.965 77 S CB -0.017 63.227 63.200 0.073 0.000 0.798 77 S HN -0.565 7.732 8.310 0.176 0.119 0.488 78 I N -1.837 118.819 120.570 0.143 0.000 2.162 78 I HA -0.242 3.964 4.170 0.060 0.000 0.238 78 I C 0.796 176.997 176.117 0.140 0.000 1.076 78 I CA 2.940 64.298 61.300 0.097 0.000 1.353 78 I CB 0.056 38.078 38.000 0.037 0.000 1.063 78 I HN -0.132 7.999 8.210 0.143 0.164 0.408 79 Y N 0.039 120.406 120.300 0.111 0.000 2.070 79 Y HA -0.395 4.534 4.550 -0.097 -0.437 0.279 79 Y C 2.007 177.932 175.900 0.041 0.000 1.134 79 Y CA 2.345 60.481 58.100 0.061 0.000 1.113 79 Y CB -0.016 38.587 38.460 0.239 0.000 0.981 79 Y HN 0.079 8.502 8.280 0.420 0.109 0.487 80 F N -1.504 118.610 119.950 0.273 0.000 2.179 80 F HA -0.156 4.441 4.527 0.116 0.000 0.292 80 F C 2.198 178.047 175.800 0.083 0.000 1.089 80 F CA 3.041 61.108 58.000 0.112 0.000 1.295 80 F CB 0.417 39.423 39.000 0.011 0.000 1.041 80 F HN 0.178 8.687 8.300 0.546 0.119 0.487 81 R N -3.110 117.632 120.500 0.402 0.000 2.307 81 R HA -0.101 4.450 4.340 0.352 0.000 0.199 81 R C 0.961 177.359 176.300 0.164 0.000 1.000 81 R CA 0.800 57.063 56.100 0.272 0.000 1.023 81 R CB -0.903 29.502 30.300 0.175 0.000 0.908 81 R HN 0.052 8.449 8.270 0.361 0.089 0.473 82 I N -5.731 114.915 120.570 0.127 0.000 3.812 82 I HA -0.016 4.204 4.170 0.084 0.000 0.292 82 I C -1.210 174.939 176.117 0.054 0.000 1.206 82 I CA 0.961 62.306 61.300 0.076 0.000 1.370 82 I CB 2.800 40.830 38.000 0.050 0.000 1.328 82 I HN -0.734 7.515 8.210 0.147 0.048 0.453 83 L N -7.554 113.679 121.223 0.016 0.000 2.508 83 L HA 0.516 4.895 4.340 0.065 0.000 0.276 83 L C -0.990 175.855 176.870 -0.040 0.000 1.456 83 L CA -1.132 53.713 54.840 0.008 0.000 0.693 83 L CB 0.365 42.411 42.059 -0.021 0.000 0.965 83 L HN -0.804 7.440 8.230 0.023 0.000 0.517 84 L N 4.242 125.421 121.223 -0.072 0.000 1.951 84 L HA -0.016 4.567 4.340 0.296 -0.065 0.222 84 L C -0.743 176.086 176.870 -0.068 0.000 1.078 84 L CA 4.626 59.412 54.840 -0.090 0.000 0.778 84 L CB -3.177 38.453 42.059 -0.716 0.000 0.893 84 L HN -0.488 7.680 8.230 -0.104 0.000 0.436 85 P HA -0.359 3.888 4.420 -0.289 0.000 0.214 85 P C 1.601 178.880 177.300 -0.036 0.000 1.164 85 P CA 3.020 66.016 63.100 -0.172 0.000 0.942 85 P CB -0.817 30.803 31.700 -0.133 0.000 0.791 86 Y N -2.859 117.465 120.300 0.040 0.000 2.029 86 Y HA -0.501 4.209 4.550 0.267 0.000 0.269 86 Y C 2.710 178.638 175.900 0.045 0.000 1.201 86 Y CA 3.730 61.908 58.100 0.129 0.000 1.115 86 Y CB -0.430 38.107 38.460 0.128 0.000 0.945 86 Y HN -0.268 8.125 8.280 0.187 0.000 0.497 87 E N -3.443 116.687 120.200 -0.116 0.000 2.049 87 E HA -0.397 3.612 4.350 -0.568 0.000 0.198 87 E C 1.625 178.141 176.600 -0.140 0.000 1.007 87 E CA 2.605 58.594 56.400 -0.684 0.000 0.809 87 E CB -0.321 28.253 29.700 -1.878 0.000 0.749 87 E HN -0.759 7.500 8.360 -0.168 0.000 0.450 88 R N -3.584 116.924 120.500 0.014 0.000 2.323 88 R HA -0.167 4.283 4.340 0.183 0.000 0.198 88 R C 0.543 176.893 176.300 0.083 0.000 0.988 88 R CA 0.733 56.900 56.100 0.113 0.000 1.041 88 R CB -0.201 30.141 30.300 0.071 0.000 0.926 88 R HN -0.518 7.764 8.270 0.020 0.000 0.476 89 H N 0.003 119.108 119.070 0.059 0.000 2.361 89 H HA 0.048 4.610 4.556 0.011 0.000 0.308 89 H C 1.738 177.117 175.328 0.085 0.000 1.053 89 H CA 2.109 58.176 56.048 0.033 0.000 1.377 89 H CB 1.506 31.237 29.762 -0.051 0.000 1.434 89 H HN -0.245 7.914 8.280 0.193 0.237 0.548 90 M N -0.818 118.964 119.600 0.303 0.000 3.663 90 M HA -0.044 4.537 4.480 0.168 0.000 0.198 90 M C -0.740 175.687 176.300 0.212 0.000 1.365 90 M CA 1.148 56.589 55.300 0.235 0.000 1.595 90 M CB -2.198 30.569 32.600 0.279 0.000 1.120 90 M HN -0.314 8.192 8.290 0.360 0.000 0.522 91 I N -4.790 115.891 120.570 0.184 0.000 4.420 91 I HA 0.022 4.273 4.170 0.134 0.000 0.292 91 I C 0.778 176.964 176.117 0.114 0.000 1.153 91 I CA 0.405 61.797 61.300 0.153 0.000 1.315 91 I CB 0.577 38.689 38.000 0.185 0.000 1.616 91 I HN -0.387 7.848 8.210 0.184 0.086 0.450 92 S N -0.303 115.466 115.700 0.115 0.000 2.388 92 S HA -0.105 4.411 4.470 0.076 0.000 0.223 92 S C 0.738 175.384 174.600 0.076 0.000 1.034 92 S CA 2.253 60.505 58.200 0.086 0.000 0.963 92 S CB 0.905 64.152 63.200 0.078 0.000 0.827 92 S HN 0.036 8.427 8.310 0.135 0.000 0.481 93 Q N -3.862 115.992 119.800 0.089 0.000 1.885 93 Q HA 0.021 4.394 4.340 0.054 0.000 0.159 93 Q C -0.376 175.659 176.000 0.058 0.000 0.688 93 Q CA 0.958 56.800 55.803 0.065 0.000 0.776 93 Q CB 0.501 29.270 28.738 0.052 0.000 1.171 93 Q HN -0.614 7.726 8.270 0.117 0.000 0.355 94 E N 0.391 120.646 120.200 0.093 0.000 3.496 94 E HA -0.355 4.043 4.350 0.080 0.000 0.300 94 E C -0.362 176.187 176.600 -0.084 0.000 0.877 94 E CA 1.513 57.908 56.400 -0.009 0.000 1.050 94 E CB -0.658 29.002 29.700 -0.068 0.000 1.532 94 E HN 0.483 8.932 8.360 0.147 0.000 0.447 95 G N -4.151 104.644 108.800 -0.008 0.000 2.184 95 G HA2 -0.284 3.678 3.960 0.003 0.000 0.206 95 G HA3 -0.284 3.649 3.960 -0.045 0.000 0.206 95 G C 0.356 175.250 174.900 -0.010 0.000 0.995 95 G CA -0.478 44.612 45.100 -0.016 0.000 0.651 95 G HN 0.080 8.319 8.290 0.029 0.069 0.511 96 I N -2.697 117.871 120.570 -0.003 0.000 5.273 96 I HA -0.410 3.763 4.170 0.005 0.000 0.127 96 I C -0.431 175.684 176.117 -0.004 0.000 1.438 96 I CA 1.343 62.644 61.300 0.002 0.000 2.623 96 I CB -1.373 36.633 38.000 0.010 0.000 2.553 96 I HN -0.286 7.746 8.210 0.000 0.179 0.319 97 K N -3.388 117.004 120.400 -0.013 0.000 2.637 97 K HA 0.113 4.428 4.320 -0.008 0.000 0.184 97 K C -0.893 175.695 176.600 -0.020 0.000 1.200 97 K CA 0.414 56.693 56.287 -0.013 0.000 1.122 97 K CB 0.381 32.873 32.500 -0.012 0.000 0.926 97 K HN 0.077 8.275 8.250 -0.023 0.039 0.535 98 E N -2.065 118.119 120.200 -0.027 0.000 3.590 98 E HA 0.174 4.512 4.350 -0.021 0.000 0.223 98 E C 0.681 177.272 176.600 -0.015 0.000 1.195 98 E CA 1.173 57.555 56.400 -0.031 0.000 1.670 98 E CB 1.329 30.989 29.700 -0.068 0.000 1.578 98 E HN -0.063 8.281 8.360 -0.027 0.000 0.763 99 T N -0.228 114.315 114.554 -0.018 0.000 2.764 99 T HA -0.150 4.218 4.350 0.030 0.000 0.243 99 T C 1.686 176.397 174.700 0.018 0.000 1.065 99 T CA 2.059 64.167 62.100 0.015 0.000 1.219 99 T CB -0.198 68.686 68.868 0.028 0.000 0.918 99 T HN -0.162 8.053 8.240 -0.041 0.000 0.409 100 Q N 0.738 120.549 119.800 0.018 0.000 2.083 100 Q HA -0.143 4.209 4.340 0.019 0.000 0.198 100 Q C -0.106 175.899 176.000 0.009 0.000 0.969 100 Q CA 1.335 57.149 55.803 0.017 0.000 0.838 100 Q CB 0.546 29.297 28.738 0.022 0.000 0.900 100 Q HN 0.228 8.509 8.270 0.017 0.000 0.436 101 A N -2.748 120.074 122.820 0.004 0.000 2.640 101 A HA -0.316 4.163 4.320 -0.001 -0.160 0.300 101 A C -1.197 176.389 177.584 0.003 0.000 1.499 101 A CA 0.446 52.484 52.037 0.001 0.000 0.759 101 A CB -1.442 17.558 19.000 -0.000 0.000 1.048 101 A HN 0.095 8.246 8.150 0.003 0.000 0.450 102 K N -4.373 116.031 120.400 0.006 0.000 4.075 102 K HA -0.476 3.849 4.320 0.008 0.000 0.278 102 K C 0.709 177.312 176.600 0.005 0.000 0.862 102 K CA 0.857 57.148 56.287 0.006 0.000 0.762 102 K CB -1.812 30.691 32.500 0.005 0.000 1.660 102 K HN -0.182 8.073 8.250 0.007 0.000 0.437 103 R N -0.813 119.690 120.500 0.005 0.000 1.242 103 R HA -0.456 3.886 4.340 0.004 0.000 0.031 103 R C -0.418 175.883 176.300 0.002 0.000 0.958 103 R CA 2.008 58.110 56.100 0.003 0.000 1.982 103 R CB -0.670 29.632 30.300 0.002 0.000 0.179 103 R HN 0.227 8.501 8.270 0.007 0.000 0.729 104 I N 0.000 120.571 120.570 0.001 0.000 2.984 104 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 104 I CA 0.000 61.300 61.300 0.000 0.000 1.566 104 I CB 0.000 38.000 38.000 0.000 0.000 1.214 104 I HN 0.000 8.139 8.210 0.002 0.072 0.494