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 2kwv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.438 4.480 -0.071 0.000 0.000 1 M C 0.000 176.232 176.300 -0.114 0.000 0.000 1 M CA 0.000 55.255 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.562 32.600 -0.064 0.000 0.000 2 Q N 3.655 123.353 119.800 -0.169 0.000 2.685 2 Q HA 0.968 5.314 4.340 -0.212 -0.133 0.301 2 Q C -2.450 173.320 176.000 -0.383 0.000 0.924 2 Q CA -1.212 54.432 55.803 -0.264 0.000 0.755 2 Q CB 4.058 32.617 28.738 -0.300 0.000 1.470 2 Q HN 0.053 8.229 8.270 -0.157 0.000 0.434 3 I N -6.023 114.254 120.570 -0.489 0.000 3.466 3 I HA 0.477 4.343 4.170 -0.507 0.000 0.311 3 I C -2.647 173.040 176.117 -0.716 0.000 1.155 3 I CA -1.766 59.230 61.300 -0.506 0.000 0.959 3 I CB 3.542 41.397 38.000 -0.242 0.000 1.332 3 I HN 0.594 8.448 8.210 -0.423 0.102 0.483 4 F N -0.847 119.082 119.950 -0.035 0.000 2.610 4 F HA 0.465 5.149 4.527 -0.023 -0.170 0.355 4 F C -0.808 174.962 175.800 -0.049 0.000 1.140 4 F CA -1.519 56.462 58.000 -0.030 0.000 1.037 4 F CB 0.922 39.910 39.000 -0.019 0.000 1.287 4 F HN 0.150 8.458 8.300 0.013 0.000 0.457 5 V N 5.170 125.142 119.914 0.096 0.000 2.320 5 V HA 0.107 4.264 4.120 0.003 -0.035 0.265 5 V C -0.993 175.142 176.094 0.068 0.000 1.048 5 V CA -0.666 61.659 62.300 0.042 0.000 0.865 5 V CB -0.510 31.323 31.823 0.016 0.000 1.043 5 V HN 0.187 8.426 8.190 0.082 0.000 0.474 6 K N 9.509 129.948 120.400 0.065 0.000 2.205 6 K HA 0.372 4.943 4.320 0.092 -0.196 0.279 6 K C 0.017 176.691 176.600 0.122 0.000 1.027 6 K CA -0.783 55.567 56.287 0.106 0.000 0.932 6 K CB 2.020 34.608 32.500 0.147 0.000 1.032 6 K HN 0.614 8.759 8.250 -0.001 0.104 0.466 7 T N 3.333 117.941 114.554 0.090 0.000 2.770 7 T HA 0.115 4.625 4.350 0.076 -0.114 0.281 7 T C 1.624 176.365 174.700 0.070 0.000 0.981 7 T CA -1.648 60.496 62.100 0.074 0.000 0.955 7 T CB 1.038 69.937 68.868 0.052 0.000 1.060 7 T HN 0.869 9.044 8.240 0.077 0.112 0.531 8 L N 0.277 121.530 121.223 0.050 0.000 2.633 8 L HA 0.031 4.390 4.340 0.032 0.000 0.235 8 L C -0.160 176.725 176.870 0.026 0.000 1.163 8 L CA 1.745 56.605 54.840 0.033 0.000 0.859 8 L CB -0.529 41.545 42.059 0.025 0.000 0.973 8 L HN 0.482 8.740 8.230 0.046 0.000 0.451 9 T N -5.528 109.045 114.554 0.031 0.000 3.132 9 T HA 0.083 4.444 4.350 0.018 0.000 0.274 9 T C 0.466 175.182 174.700 0.026 0.000 1.011 9 T CA -1.175 60.939 62.100 0.024 0.000 0.899 9 T CB 0.567 69.448 68.868 0.021 0.000 1.089 9 T HN -0.666 7.476 8.240 0.039 0.121 0.543 10 G N 2.369 111.191 108.800 0.037 0.000 2.176 10 G HA2 -0.479 3.513 3.960 0.053 0.000 0.252 10 G HA3 -0.479 3.497 3.960 0.027 0.000 0.252 10 G C -1.127 173.795 174.900 0.036 0.000 1.024 10 G CA 0.412 45.535 45.100 0.039 0.000 0.755 10 G HN -0.325 7.835 8.290 0.046 0.156 0.507 11 K N -1.175 119.251 120.400 0.042 0.000 2.318 11 K HA 0.458 4.796 4.320 0.030 0.000 0.249 11 K C -2.138 174.495 176.600 0.054 0.000 0.942 11 K CA -1.713 54.597 56.287 0.038 0.000 0.808 11 K CB 3.203 35.722 32.500 0.032 0.000 1.189 11 K HN -0.697 7.556 8.250 0.048 0.025 0.428 12 T N 4.841 119.430 114.554 0.058 0.000 2.908 12 T HA 0.503 5.090 4.350 0.091 -0.182 0.290 12 T C -0.810 173.956 174.700 0.110 0.000 1.034 12 T CA -0.996 61.159 62.100 0.091 0.000 1.010 12 T CB 1.941 70.869 68.868 0.100 0.000 1.068 12 T HN 0.059 8.326 8.240 0.044 0.000 0.481 13 I N 3.627 124.273 120.570 0.127 0.000 2.533 13 I HA 0.242 4.474 4.170 0.104 0.000 0.290 13 I C -1.051 175.129 176.117 0.105 0.000 1.056 13 I CA -1.149 60.212 61.300 0.102 0.000 1.057 13 I CB 3.700 41.731 38.000 0.053 0.000 1.240 13 I HN -0.133 8.154 8.210 0.128 0.000 0.423 14 T N 8.495 123.103 114.554 0.091 0.000 2.832 14 T HA 0.569 5.026 4.350 -0.200 -0.227 0.296 14 T C -0.738 173.899 174.700 -0.104 0.000 0.968 14 T CA 0.121 62.191 62.100 -0.052 0.000 1.107 14 T CB 0.739 69.615 68.868 0.014 0.000 0.916 14 T HN 0.162 8.464 8.240 0.103 0.000 0.517 15 L N 4.729 125.838 121.223 -0.191 0.000 2.464 15 L HA 0.376 4.661 4.340 -0.092 0.000 0.266 15 L C -2.010 174.765 176.870 -0.157 0.000 0.965 15 L CA -0.982 53.778 54.840 -0.133 0.000 0.833 15 L CB 4.586 46.583 42.059 -0.104 0.000 1.296 15 L HN 0.205 8.240 8.230 -0.325 0.000 0.405 16 E N 4.238 124.371 120.200 -0.112 0.000 2.200 16 E HA 0.328 4.778 4.350 -0.126 -0.176 0.283 16 E C -1.328 175.219 176.600 -0.088 0.000 1.015 16 E CA -0.905 55.433 56.400 -0.103 0.000 0.819 16 E CB 1.317 30.972 29.700 -0.076 0.000 1.081 16 E HN 0.323 8.631 8.360 -0.086 0.000 0.397 17 V N 0.171 120.028 119.914 -0.094 0.000 3.202 17 V HA 0.551 4.774 4.120 -0.067 -0.143 0.306 17 V C -1.629 174.420 176.094 -0.075 0.000 1.283 17 V CA -2.668 59.583 62.300 -0.081 0.000 1.065 17 V CB 3.560 35.327 31.823 -0.094 0.000 1.079 17 V HN 0.138 8.264 8.190 -0.106 0.000 0.448 18 E N -2.127 118.034 120.200 -0.065 0.000 2.416 18 E HA 0.497 4.812 4.350 -0.058 0.000 0.273 18 E C -1.401 175.164 176.600 -0.059 0.000 0.935 18 E CA -3.377 52.989 56.400 -0.057 0.000 0.784 18 E CB 1.557 31.230 29.700 -0.045 0.000 1.301 18 E HN 0.111 8.523 8.360 -0.062 -0.089 0.454 19 P HA -0.065 4.318 4.420 -0.062 0.000 0.234 19 P C -0.865 176.405 177.300 -0.049 0.000 1.162 19 P CA 1.608 64.676 63.100 -0.052 0.000 0.759 19 P CB 0.170 31.845 31.700 -0.042 0.000 0.813 20 S N -7.910 107.763 115.700 -0.045 0.000 2.604 20 S HA 0.002 4.447 4.470 -0.042 0.000 0.235 20 S C -0.496 174.081 174.600 -0.038 0.000 1.043 20 S CA 0.267 58.443 58.200 -0.040 0.000 0.997 20 S CB 0.789 63.969 63.200 -0.034 0.000 0.956 20 S HN -0.345 7.827 8.310 -0.045 0.112 0.535 21 D N 5.116 125.490 120.400 -0.042 0.000 2.619 21 D HA 0.118 4.738 4.640 -0.033 0.000 0.224 21 D C -0.344 175.932 176.300 -0.039 0.000 1.133 21 D CA -0.536 53.440 54.000 -0.039 0.000 1.017 21 D CB -1.556 39.217 40.800 -0.044 0.000 1.077 21 D HN -0.262 7.946 8.370 -0.047 0.133 0.503 22 T N 0.398 114.932 114.554 -0.033 0.000 2.640 22 T HA -0.131 4.201 4.350 -0.030 0.000 0.316 22 T C 1.445 176.138 174.700 -0.013 0.000 1.036 22 T CA -0.192 61.893 62.100 -0.026 0.000 1.009 22 T CB 1.618 70.470 68.868 -0.027 0.000 1.017 22 T HN -0.518 7.654 8.240 -0.032 0.048 0.530 23 I N 0.179 120.753 120.570 0.007 0.000 2.248 23 I HA -0.425 3.749 4.170 0.008 0.000 0.248 23 I C 1.706 177.828 176.117 0.007 0.000 1.107 23 I CA 2.808 64.118 61.300 0.016 0.000 1.373 23 I CB -1.514 36.514 38.000 0.047 0.000 1.055 23 I HN 0.667 8.887 8.210 0.016 0.000 0.418 24 E N -2.881 117.322 120.200 0.005 0.000 2.268 24 E HA -0.264 4.089 4.350 0.006 0.000 0.195 24 E C 0.999 177.596 176.600 -0.005 0.000 0.995 24 E CA 2.275 58.677 56.400 0.002 0.000 0.836 24 E CB -0.622 29.079 29.700 0.001 0.000 0.763 24 E HN 0.336 8.686 8.360 0.005 0.013 0.491 25 N N -1.375 117.318 118.700 -0.011 0.000 2.251 25 N HA -0.071 4.660 4.740 -0.014 0.000 0.181 25 N C 2.280 177.778 175.510 -0.019 0.000 1.019 25 N CA 2.570 55.610 53.050 -0.016 0.000 0.862 25 N CB 0.718 39.192 38.487 -0.023 0.000 0.992 25 N HN 0.060 8.283 8.380 -0.011 0.150 0.429 26 V N 2.455 122.357 119.914 -0.021 0.000 2.407 26 V HA -0.471 3.628 4.120 -0.035 0.000 0.248 26 V C 1.046 177.130 176.094 -0.016 0.000 1.055 26 V CA 4.196 66.481 62.300 -0.026 0.000 1.049 26 V CB -0.335 31.471 31.823 -0.028 0.000 0.662 26 V HN -0.121 7.971 8.190 -0.018 0.087 0.455 27 K N -1.415 118.981 120.400 -0.007 0.000 2.281 27 K HA -0.268 4.286 4.320 0.001 -0.233 0.203 27 K C 2.135 178.733 176.600 -0.004 0.000 1.046 27 K CA 2.897 59.184 56.287 -0.001 0.000 0.938 27 K CB -0.365 32.137 32.500 0.004 0.000 0.737 27 K HN -0.100 8.147 8.250 -0.005 0.000 0.458 28 A N -2.348 120.467 122.820 -0.008 0.000 2.021 28 A HA 0.010 4.326 4.320 -0.006 0.000 0.216 28 A C 1.499 179.075 177.584 -0.012 0.000 1.163 28 A CA 2.132 54.163 52.037 -0.009 0.000 0.676 28 A CB -0.402 18.592 19.000 -0.010 0.000 0.818 28 A HN -0.143 7.839 8.150 -0.010 0.162 0.453 29 K N -0.381 120.009 120.400 -0.018 0.000 2.148 29 K HA -0.218 4.088 4.320 -0.022 0.000 0.204 29 K C 2.190 178.780 176.600 -0.016 0.000 1.050 29 K CA 2.597 58.871 56.287 -0.022 0.000 0.942 29 K CB -0.237 32.242 32.500 -0.035 0.000 0.724 29 K HN -0.438 7.678 8.250 -0.019 0.122 0.446 30 I N -2.033 118.531 120.570 -0.010 0.000 2.852 30 I HA -0.349 3.820 4.170 -0.002 0.000 0.264 30 I C 0.911 177.028 176.117 0.001 0.000 1.179 30 I CA 2.773 64.072 61.300 -0.002 0.000 1.480 30 I CB 0.073 38.074 38.000 0.002 0.000 1.111 30 I HN -0.388 7.800 8.210 -0.011 0.015 0.441 31 Q N 1.208 121.008 119.800 -0.000 0.000 2.119 31 Q HA -0.373 4.173 4.340 0.003 -0.204 0.201 31 Q C 1.694 177.694 176.000 -0.000 0.000 0.972 31 Q CA 3.070 58.874 55.803 0.001 0.000 0.847 31 Q CB 0.010 28.748 28.738 0.000 0.000 0.903 31 Q HN -0.429 7.759 8.270 -0.003 0.080 0.433 32 D N -1.765 118.633 120.400 -0.003 0.000 2.178 32 D HA -0.212 4.426 4.640 -0.003 0.000 0.202 32 D C 1.805 178.104 176.300 -0.002 0.000 0.974 32 D CA 2.561 56.559 54.000 -0.004 0.000 0.841 32 D CB 0.027 40.822 40.800 -0.008 0.000 0.953 32 D HN -0.295 8.071 8.370 -0.006 0.000 0.478 33 K N -2.579 117.821 120.400 -0.001 0.000 2.305 33 K HA 0.007 4.328 4.320 0.002 0.000 0.199 33 K C 0.800 177.404 176.600 0.007 0.000 1.047 33 K CA 1.435 57.724 56.287 0.003 0.000 0.976 33 K CB 0.684 33.186 32.500 0.003 0.000 0.765 33 K HN -0.523 7.603 8.250 -0.002 0.123 0.474 34 E N -5.096 115.108 120.200 0.007 0.000 2.550 34 E HA 0.133 4.488 4.350 0.009 0.000 0.206 34 E C 0.067 176.671 176.600 0.007 0.000 0.845 34 E CA 0.089 56.495 56.400 0.008 0.000 1.461 34 E CB 2.754 32.461 29.700 0.011 0.000 1.452 34 E HN -0.570 7.793 8.360 0.005 0.000 0.780 35 G N -0.943 107.861 108.800 0.006 0.000 2.175 35 G HA2 -0.331 3.709 3.960 0.003 0.000 0.182 35 G HA3 -0.331 3.632 3.960 0.005 0.000 0.182 35 G C -0.558 174.345 174.900 0.005 0.000 1.003 35 G CA -0.104 44.999 45.100 0.005 0.000 0.666 35 G HN -0.226 7.969 8.290 0.005 0.098 0.506 36 I N 2.770 123.344 120.570 0.007 0.000 2.416 36 I HA 0.227 4.402 4.170 0.008 0.000 0.288 36 I C -1.771 174.351 176.117 0.007 0.000 1.051 36 I CA -2.725 58.580 61.300 0.008 0.000 1.375 36 I CB 0.397 38.403 38.000 0.011 0.000 1.407 36 I HN -0.551 7.663 8.210 0.007 0.000 0.516 37 P HA 0.356 4.778 4.420 0.005 0.000 0.274 37 P C -0.932 176.373 177.300 0.007 0.000 1.237 37 P CA -1.669 61.434 63.100 0.006 0.000 0.793 37 P CB -0.403 31.300 31.700 0.006 0.000 0.977 38 P HA -0.173 4.252 4.420 0.009 0.000 0.226 38 P C 0.509 177.816 177.300 0.010 0.000 1.153 38 P CA 2.228 65.333 63.100 0.008 0.000 0.777 38 P CB 0.175 31.879 31.700 0.006 0.000 0.794 39 D N -4.753 115.653 120.400 0.009 0.000 2.347 39 D HA -0.120 4.526 4.640 0.010 0.000 0.213 39 D C 0.612 176.919 176.300 0.011 0.000 0.985 39 D CA 1.483 55.489 54.000 0.010 0.000 0.879 39 D CB -0.016 40.789 40.800 0.008 0.000 0.919 39 D HN 0.197 8.513 8.370 0.008 0.059 0.526 40 Q N -3.497 116.310 119.800 0.011 0.000 2.211 40 Q HA 0.179 4.527 4.340 0.012 0.000 0.242 40 Q C 0.011 176.020 176.000 0.015 0.000 0.825 40 Q CA -0.328 55.482 55.803 0.012 0.000 0.951 40 Q CB 2.324 31.068 28.738 0.011 0.000 1.130 40 Q HN -0.549 7.565 8.270 0.011 0.163 0.496 41 Q N 0.155 119.964 119.800 0.016 0.000 2.471 41 Q HA -0.055 4.407 4.340 0.021 -0.109 0.223 41 Q C 0.224 176.238 176.000 0.023 0.000 1.045 41 Q CA 0.997 56.812 55.803 0.020 0.000 0.956 41 Q CB 0.962 29.711 28.738 0.019 0.000 1.249 41 Q HN -0.904 7.375 8.270 0.014 0.000 0.549 42 R N 0.111 120.629 120.500 0.029 0.000 3.039 42 R HA 0.207 4.566 4.340 0.031 0.000 0.264 42 R C -2.349 173.977 176.300 0.044 0.000 1.708 42 R CA -0.689 55.431 56.100 0.033 0.000 1.134 42 R CB 1.212 31.529 30.300 0.028 0.000 1.386 42 R HN 0.060 8.349 8.270 0.032 0.000 0.477 43 L N 5.368 126.619 121.223 0.046 0.000 2.312 43 L HA 0.592 5.104 4.340 0.068 -0.132 0.281 43 L C -1.798 175.116 176.870 0.074 0.000 1.070 43 L CA -0.121 54.754 54.840 0.059 0.000 0.805 43 L CB 2.338 44.424 42.059 0.044 0.000 1.174 43 L HN 0.083 8.337 8.230 0.041 0.000 0.434 44 I N 3.607 124.246 120.570 0.114 0.000 2.828 44 I HA 0.718 5.113 4.170 0.091 -0.170 0.302 44 I C -2.138 174.130 176.117 0.251 0.000 1.101 44 I CA -1.208 60.178 61.300 0.143 0.000 1.031 44 I CB 4.564 42.648 38.000 0.141 0.000 1.231 44 I HN 0.962 9.153 8.210 0.129 0.096 0.427 45 F N 3.580 123.540 119.950 0.017 0.000 2.628 45 F HA 0.440 4.989 4.527 0.036 0.000 0.309 45 F C -1.308 174.498 175.800 0.010 0.000 1.108 45 F CA -1.331 56.676 58.000 0.011 0.000 0.971 45 F CB 4.119 43.093 39.000 -0.043 0.000 1.279 45 F HN 0.901 9.182 8.300 0.156 0.112 0.441 46 A N 7.498 129.892 122.820 -0.710 0.000 2.822 46 A HA -0.339 3.709 4.320 -0.454 0.000 0.279 46 A C -0.688 176.773 177.584 -0.205 0.000 1.356 46 A CA 1.424 53.141 52.037 -0.534 0.000 0.961 46 A CB -0.882 17.706 19.000 -0.687 0.000 0.977 46 A HN 1.160 8.794 8.150 -0.860 0.000 0.650 47 G N -6.566 102.188 108.800 -0.075 0.000 2.144 47 G HA2 -0.253 3.673 3.960 -0.058 0.000 0.218 47 G HA3 -0.253 3.653 3.960 -0.091 0.000 0.218 47 G C -0.643 174.220 174.900 -0.061 0.000 0.988 47 G CA -0.114 44.946 45.100 -0.066 0.000 0.659 47 G HN 0.523 8.740 8.290 0.025 0.087 0.522 48 K N -1.897 118.465 120.400 -0.064 0.000 2.444 48 K HA 0.383 4.671 4.320 -0.054 0.000 0.252 48 K C -2.558 174.006 176.600 -0.060 0.000 0.993 48 K CA -2.445 53.796 56.287 -0.076 0.000 0.847 48 K CB 2.219 34.645 32.500 -0.124 0.000 1.340 48 K HN 0.155 8.239 8.250 -0.065 0.127 0.446 49 Q N 1.406 121.173 119.800 -0.054 0.000 2.278 49 Q HA 0.281 4.796 4.340 0.009 -0.170 0.257 49 Q C -0.866 175.110 176.000 -0.040 0.000 0.928 49 Q CA -0.766 55.025 55.803 -0.019 0.000 0.932 49 Q CB 1.148 29.889 28.738 0.005 0.000 1.221 49 Q HN 0.182 8.419 8.270 -0.055 0.000 0.434 50 L N 5.511 126.731 121.223 -0.004 0.000 2.482 50 L HA 0.146 4.510 4.340 0.041 0.000 0.242 50 L C -0.268 176.692 176.870 0.150 0.000 1.210 50 L CA -0.913 53.982 54.840 0.092 0.000 0.819 50 L CB 0.289 42.444 42.059 0.160 0.000 1.203 50 L HN -0.274 7.969 8.230 0.022 0.000 0.495 51 E N -1.839 118.498 120.200 0.230 0.000 2.367 51 E HA 0.156 4.564 4.350 0.096 0.000 0.273 51 E C -0.404 176.253 176.600 0.095 0.000 0.903 51 E CA -1.191 55.290 56.400 0.135 0.000 0.764 51 E CB 3.546 33.325 29.700 0.132 0.000 1.252 51 E HN 0.067 8.656 8.360 0.382 0.000 0.446 52 D N 0.755 121.189 120.400 0.057 0.000 2.378 52 D HA -0.097 4.562 4.640 0.031 0.000 0.227 52 D C 0.615 176.926 176.300 0.019 0.000 1.012 52 D CA 1.686 55.705 54.000 0.033 0.000 0.905 52 D CB 0.096 40.911 40.800 0.024 0.000 0.895 52 D HN 0.429 8.831 8.370 0.053 0.000 0.532 53 G N -3.210 105.603 108.800 0.021 0.000 3.453 53 G HA2 0.103 4.061 3.960 -0.004 0.000 0.263 53 G HA3 0.103 4.067 3.960 0.007 0.000 0.263 53 G C -0.887 173.998 174.900 -0.024 0.000 1.060 53 G CA -0.128 44.973 45.100 0.002 0.000 0.793 53 G HN -0.060 8.152 8.290 0.041 0.103 0.532 54 R N -0.462 120.018 120.500 -0.033 0.000 3.139 54 R HA 0.599 4.852 4.340 -0.144 0.000 0.218 54 R C -1.219 175.017 176.300 -0.106 0.000 1.637 54 R CA -2.183 53.846 56.100 -0.119 0.000 0.971 54 R CB 0.836 31.014 30.300 -0.203 0.000 2.211 54 R HN -0.369 7.836 8.270 0.002 0.066 0.535 55 T N -3.584 110.874 114.554 -0.160 0.000 2.868 55 T HA 0.259 4.570 4.350 -0.065 0.000 0.306 55 T C 0.661 175.301 174.700 -0.099 0.000 1.224 55 T CA -1.618 60.419 62.100 -0.104 0.000 1.012 55 T CB 2.642 71.451 68.868 -0.098 0.000 1.221 55 T HN -0.300 7.767 8.240 -0.288 0.000 0.499 56 L N 0.635 121.821 121.223 -0.061 0.000 2.191 56 L HA -0.211 4.117 4.340 -0.020 0.000 0.212 56 L C 0.955 177.792 176.870 -0.056 0.000 1.103 56 L CA 3.099 57.904 54.840 -0.058 0.000 0.769 56 L CB -0.490 41.514 42.059 -0.091 0.000 0.908 56 L HN 0.711 8.905 8.230 -0.059 0.000 0.438 57 S N -3.031 112.629 115.700 -0.067 0.000 2.428 57 S HA -0.237 4.214 4.470 -0.032 0.000 0.230 57 S C 1.840 176.398 174.600 -0.071 0.000 1.014 57 S CA 2.165 60.333 58.200 -0.053 0.000 0.957 57 S CB -0.309 62.859 63.200 -0.054 0.000 0.784 57 S HN -0.340 7.900 8.310 -0.073 0.025 0.499 58 D N 2.133 122.433 120.400 -0.166 0.000 2.312 58 D HA -0.131 4.395 4.640 -0.189 0.000 0.211 58 D C -0.025 176.096 176.300 -0.299 0.000 0.964 58 D CA 1.890 55.709 54.000 -0.301 0.000 0.877 58 D CB 0.325 40.808 40.800 -0.527 0.000 0.924 58 D HN -0.302 7.794 8.370 -0.179 0.166 0.515 59 Y N -3.668 116.657 120.300 0.043 0.000 2.715 59 Y HA 0.104 4.730 4.550 0.127 0.000 0.255 59 Y C -1.598 174.391 175.900 0.149 0.000 1.139 59 Y CA -1.832 56.337 58.100 0.114 0.000 1.151 59 Y CB -0.391 38.155 38.460 0.144 0.000 1.201 59 Y HN -0.871 7.235 8.280 -0.009 0.169 0.556 60 N N -4.615 114.199 118.700 0.191 0.000 2.650 60 N HA -0.498 4.289 4.740 0.078 0.000 0.249 60 N C -0.086 175.493 175.510 0.115 0.000 1.155 60 N CA 1.142 54.279 53.050 0.145 0.000 0.747 60 N CB -1.681 36.911 38.487 0.174 0.000 1.132 60 N HN -0.571 7.709 8.380 0.111 0.166 0.564 61 I N -0.944 119.608 120.570 -0.030 0.000 2.710 61 I HA -0.361 3.638 4.170 -0.285 0.000 0.286 61 I C -1.018 175.029 176.117 -0.118 0.000 1.181 61 I CA 1.912 63.050 61.300 -0.270 0.000 1.430 61 I CB -0.223 37.433 38.000 -0.573 0.000 1.367 61 I HN -0.410 7.728 8.210 -0.017 0.061 0.577 62 Q N 5.428 125.184 119.800 -0.073 0.000 2.892 62 Q HA 0.392 4.703 4.340 -0.048 0.000 0.307 62 Q C -0.257 175.713 176.000 -0.051 0.000 1.039 62 Q CA -2.767 53.015 55.803 -0.036 0.000 0.792 62 Q CB 3.133 31.882 28.738 0.019 0.000 1.504 62 Q HN -0.111 8.128 8.270 -0.052 0.000 0.487 63 K N -0.569 119.809 120.400 -0.036 0.000 2.485 63 K HA -0.099 4.359 4.320 -0.101 -0.199 0.277 63 K C 0.801 177.404 176.600 0.006 0.000 0.990 63 K CA 0.991 57.249 56.287 -0.048 0.000 0.994 63 K CB -0.224 32.256 32.500 -0.034 0.000 0.906 63 K HN 0.291 8.526 8.250 -0.024 0.000 0.488 64 E N -0.049 120.142 120.200 -0.016 0.000 2.883 64 E HA -0.435 4.039 4.350 0.206 0.000 0.271 64 E C 0.426 177.165 176.600 0.231 0.000 1.049 64 E CA 1.385 57.899 56.400 0.190 0.000 0.817 64 E CB -1.564 28.306 29.700 0.284 0.000 1.407 64 E HN 1.003 9.155 8.360 -0.157 0.114 0.434 65 S N -2.024 113.762 115.700 0.144 0.000 2.515 65 S HA -0.082 4.517 4.470 0.214 0.000 0.231 65 S C -0.300 174.478 174.600 0.297 0.000 0.987 65 S CA 1.965 60.300 58.200 0.224 0.000 0.936 65 S CB 0.591 63.917 63.200 0.209 0.000 0.766 65 S HN -0.645 7.658 8.310 0.045 0.034 0.528 66 T N -1.458 113.241 114.554 0.241 0.000 0.547 66 T HA -0.396 4.274 4.350 0.209 -0.195 0.773 66 T C -1.497 173.258 174.700 0.092 0.000 0.992 66 T CA 1.792 63.993 62.100 0.168 0.000 4.073 66 T CB 0.177 69.113 68.868 0.113 0.000 2.301 66 T HN -0.482 7.838 8.240 0.232 0.060 0.397 67 L N 2.481 123.657 121.223 -0.079 0.000 2.230 67 L HA 0.218 4.563 4.340 0.009 0.000 0.255 67 L C -1.752 174.827 176.870 -0.484 0.000 1.039 67 L CA -0.640 54.117 54.840 -0.140 0.000 0.846 67 L CB 4.304 46.364 42.059 0.002 0.000 1.419 67 L HN 0.751 8.837 8.230 -0.045 0.117 0.435 68 H N -3.419 115.728 119.070 0.127 0.000 2.821 68 H HA 0.900 5.683 4.556 0.074 -0.183 0.373 68 H C -1.566 173.798 175.328 0.060 0.000 1.165 68 H CA -1.035 55.060 56.048 0.078 0.000 1.154 68 H CB 3.882 33.677 29.762 0.055 0.000 1.765 68 H HN 0.715 8.939 8.280 0.074 0.101 0.549 69 L N -0.141 121.183 121.223 0.169 0.000 2.465 69 L HA 0.793 5.363 4.340 0.090 -0.176 0.257 69 L C -2.447 174.469 176.870 0.077 0.000 0.988 69 L CA -1.082 53.817 54.840 0.098 0.000 0.827 69 L CB 4.486 46.587 42.059 0.070 0.000 1.397 69 L HN 0.591 8.934 8.230 0.189 0.000 0.410 70 V N 1.668 121.615 119.914 0.054 0.000 3.130 70 V HA 0.481 4.623 4.120 0.037 0.000 0.310 70 V C -2.540 173.572 176.094 0.030 0.000 1.158 70 V CA -1.417 60.906 62.300 0.038 0.000 1.029 70 V CB 4.591 36.433 31.823 0.030 0.000 1.057 70 V HN 0.203 8.424 8.190 0.052 0.000 0.436 71 L N -3.172 118.065 121.223 0.023 0.000 2.397 71 L HA 1.039 5.594 4.340 0.020 -0.204 0.251 71 L C -1.411 175.468 176.870 0.015 0.000 1.064 71 L CA -2.471 52.380 54.840 0.020 0.000 0.859 71 L CB 3.932 46.002 42.059 0.019 0.000 1.468 71 L HN -0.098 8.145 8.230 0.022 0.000 0.411 72 R N -1.075 119.433 120.500 0.013 0.000 2.885 72 R HA 0.374 4.721 4.340 0.010 0.000 0.260 72 R C -1.401 174.905 176.300 0.010 0.000 1.107 72 R CA -0.985 55.122 56.100 0.011 0.000 0.978 72 R CB 2.546 32.852 30.300 0.010 0.000 1.227 72 R HN -0.136 8.142 8.270 0.014 0.000 0.473 73 L N -3.556 117.672 121.223 0.008 0.000 3.168 73 L HA 0.555 4.900 4.340 0.008 0.000 0.277 73 L C -0.261 176.613 176.870 0.006 0.000 1.245 73 L CA -0.453 54.391 54.840 0.007 0.000 1.035 73 L CB 0.611 42.674 42.059 0.007 0.000 1.399 73 L HN 0.147 8.382 8.230 0.008 0.000 0.580 74 R N 0.622 121.126 120.500 0.007 0.000 4.074 74 R HA -0.400 3.944 4.340 0.007 0.000 0.379 74 R C -0.096 176.208 176.300 0.005 0.000 0.711 74 R CA 1.868 57.972 56.100 0.006 0.000 1.712 74 R CB -1.391 28.912 30.300 0.006 0.000 2.173 74 R HN 0.331 8.533 8.270 0.008 0.073 0.449 75 G N -5.548 103.255 108.800 0.005 0.000 3.254 75 G HA2 -0.132 3.830 3.960 0.004 0.000 0.219 75 G HA3 -0.132 3.830 3.960 0.004 0.000 0.219 75 G C -1.311 173.591 174.900 0.004 0.000 0.964 75 G CA -0.572 44.531 45.100 0.004 0.000 0.823 75 G HN -0.044 8.091 8.290 0.005 0.158 0.579 76 G N 0.000 108.803 108.800 0.004 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 8.293 8.290 0.005 0.000 0.925