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 2jwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHSV 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 4.489 4.480 0.015 0.000 0.000 1 M C 0.000 176.326 176.300 0.043 0.000 0.000 1 M CA 0.000 55.312 55.300 0.020 0.000 0.000 1 M CB 0.000 32.604 32.600 0.007 0.000 0.000 2 Q N -3.293 116.535 119.800 0.046 0.000 2.795 2 Q HA 0.449 5.169 4.340 0.162 -0.283 0.225 2 Q C -1.925 174.116 176.000 0.069 0.000 0.967 2 Q CA 0.517 56.385 55.803 0.109 0.000 1.105 2 Q CB 3.162 31.966 28.738 0.110 0.000 1.759 2 Q HN 0.112 8.399 8.270 0.029 0.000 0.514 3 I N 0.814 121.496 120.570 0.186 0.000 2.752 3 I HA 0.558 4.825 4.170 -0.039 -0.120 0.295 3 I C -2.231 174.152 176.117 0.444 0.000 1.219 3 I CA -1.457 59.923 61.300 0.134 0.000 1.030 3 I CB 4.439 42.486 38.000 0.080 0.000 1.259 3 I HN 0.228 8.606 8.210 0.280 0.000 0.423 4 F N 3.515 123.463 119.950 -0.002 0.000 2.507 4 F HA 0.583 5.222 4.527 -0.014 -0.120 0.325 4 F C -0.764 175.020 175.800 -0.027 0.000 1.116 4 F CA -3.845 54.148 58.000 -0.013 0.000 0.930 4 F CB 2.013 41.005 39.000 -0.012 0.000 1.146 4 F HN 0.104 8.445 8.300 0.068 0.000 0.447 5 V N 3.442 123.434 119.914 0.130 0.000 2.448 5 V HA 0.369 4.677 4.120 0.000 -0.188 0.295 5 V C -0.549 175.526 176.094 -0.031 0.000 1.025 5 V CA -1.478 60.835 62.300 0.021 0.000 0.859 5 V CB 2.313 34.142 31.823 0.009 0.000 0.988 5 V HN -0.012 8.249 8.190 0.119 0.000 0.431 6 K N 7.028 127.360 120.400 -0.114 0.000 2.185 6 K HA 0.193 4.475 4.320 -0.063 0.000 0.271 6 K C -0.233 176.298 176.600 -0.115 0.000 1.013 6 K CA -1.639 54.578 56.287 -0.118 0.000 0.943 6 K CB 0.053 32.454 32.500 -0.166 0.000 0.998 6 K HN 0.372 8.512 8.250 -0.184 0.000 0.468 7 T N -1.310 113.205 114.554 -0.065 0.000 2.936 7 T HA 0.271 4.596 4.350 -0.041 0.000 0.282 7 T C 1.773 176.459 174.700 -0.023 0.000 1.003 7 T CA -2.335 59.741 62.100 -0.039 0.000 1.005 7 T CB 1.690 70.543 68.868 -0.025 0.000 1.097 7 T HN 0.185 8.278 8.240 -0.052 0.116 0.532 8 L N 0.221 121.442 121.223 -0.005 0.000 2.456 8 L HA -0.024 4.327 4.340 0.019 0.000 0.224 8 L C 0.867 177.741 176.870 0.006 0.000 1.148 8 L CA 2.021 56.867 54.840 0.010 0.000 0.825 8 L CB -0.118 41.950 42.059 0.015 0.000 0.937 8 L HN 0.523 8.751 8.230 -0.004 0.000 0.450 9 T N -1.567 112.987 114.554 -0.001 0.000 3.122 9 T HA 0.002 4.353 4.350 0.002 0.000 0.250 9 T C 0.195 174.894 174.700 -0.003 0.000 1.067 9 T CA -0.108 61.991 62.100 -0.001 0.000 0.966 9 T CB 0.318 69.184 68.868 -0.004 0.000 1.002 9 T HN -0.460 7.740 8.240 -0.006 0.037 0.542 10 G N 2.158 110.955 108.800 -0.005 0.000 2.142 10 G HA2 -0.415 3.543 3.960 -0.004 0.000 0.225 10 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.225 10 G C -1.265 173.627 174.900 -0.012 0.000 1.015 10 G CA 0.055 45.152 45.100 -0.005 0.000 0.716 10 G HN -0.358 7.752 8.290 -0.006 0.176 0.508 11 K N 0.370 120.759 120.400 -0.019 0.000 2.376 11 K HA 0.342 4.648 4.320 -0.023 0.000 0.257 11 K C -1.517 175.063 176.600 -0.035 0.000 0.939 11 K CA -1.716 54.556 56.287 -0.026 0.000 0.809 11 K CB 2.301 34.786 32.500 -0.025 0.000 1.121 11 K HN -0.657 7.581 8.250 -0.020 0.000 0.425 12 T N 5.544 120.074 114.554 -0.039 0.000 2.895 12 T HA 0.478 4.979 4.350 -0.041 -0.176 0.283 12 T C -0.514 174.137 174.700 -0.083 0.000 1.014 12 T CA -1.271 60.803 62.100 -0.044 0.000 1.037 12 T CB 1.270 70.129 68.868 -0.014 0.000 1.006 12 T HN 0.239 8.458 8.240 -0.036 0.000 0.468 13 I N 5.354 125.867 120.570 -0.094 0.000 2.797 13 I HA 0.286 4.351 4.170 -0.174 0.000 0.307 13 I C -1.469 174.474 176.117 -0.290 0.000 1.033 13 I CA -1.636 59.570 61.300 -0.156 0.000 1.071 13 I CB 3.293 41.236 38.000 -0.095 0.000 1.255 13 I HN 0.073 8.251 8.210 -0.054 0.000 0.445 14 T N 4.448 118.754 114.554 -0.414 0.000 2.733 14 T HA 0.103 3.784 4.350 -1.115 0.000 0.294 14 T C -1.252 173.320 174.700 -0.213 0.000 0.956 14 T CA -0.035 61.671 62.100 -0.656 0.000 0.987 14 T CB 0.575 68.989 68.868 -0.757 0.000 0.920 14 T HN 0.015 8.076 8.240 -0.299 0.000 0.470 15 L N 7.216 128.429 121.223 -0.016 0.000 2.341 15 L HA 0.362 4.699 4.340 -0.004 0.000 0.267 15 L C -2.230 174.697 176.870 0.094 0.000 1.009 15 L CA -1.685 53.179 54.840 0.040 0.000 0.819 15 L CB 4.154 46.244 42.059 0.052 0.000 1.323 15 L HN 0.038 8.339 8.230 0.118 0.000 0.425 16 E N 3.514 123.747 120.200 0.054 0.000 2.109 16 E HA 0.227 4.781 4.350 0.076 -0.159 0.278 16 E C -1.593 175.033 176.600 0.043 0.000 0.954 16 E CA -1.767 54.665 56.400 0.053 0.000 0.779 16 E CB 1.091 30.810 29.700 0.032 0.000 1.093 16 E HN 0.244 8.624 8.360 0.032 0.000 0.401 17 V N 0.164 120.104 119.914 0.043 0.000 3.126 17 V HA 0.315 4.451 4.120 0.026 0.000 0.314 17 V C -1.598 174.507 176.094 0.018 0.000 1.138 17 V CA -3.158 59.159 62.300 0.029 0.000 1.034 17 V CB 3.160 35.002 31.823 0.030 0.000 1.075 17 V HN -0.136 8.056 8.190 0.049 0.028 0.442 18 E N -0.695 119.513 120.200 0.012 0.000 2.290 18 E HA 0.193 4.546 4.350 0.005 0.000 0.274 18 E C -0.134 176.467 176.600 0.002 0.000 0.889 18 E CA -1.021 55.383 56.400 0.006 0.000 0.760 18 E CB 2.244 31.947 29.700 0.006 0.000 1.206 18 E HN -0.025 8.343 8.360 0.013 0.000 0.419 19 S N 3.415 119.112 115.700 -0.004 0.000 2.444 19 S HA -0.400 4.064 4.470 -0.010 0.000 0.244 19 S C 0.938 175.534 174.600 -0.006 0.000 1.025 19 S CA 2.969 61.164 58.200 -0.009 0.000 0.995 19 S CB -0.219 62.972 63.200 -0.014 0.000 0.781 19 S HN 0.602 8.908 8.310 -0.005 0.000 0.496 20 S N -3.659 112.039 115.700 -0.004 0.000 2.486 20 S HA 0.005 4.471 4.470 -0.006 0.000 0.220 20 S C 0.629 175.229 174.600 0.000 0.000 1.011 20 S CA 0.180 58.378 58.200 -0.003 0.000 0.921 20 S CB 0.304 63.502 63.200 -0.003 0.000 0.785 20 S HN -0.481 7.773 8.310 -0.002 0.055 0.517 21 D N 3.525 123.927 120.400 0.004 0.000 2.382 21 D HA 0.043 4.686 4.640 0.006 0.000 0.245 21 D C -0.915 175.391 176.300 0.010 0.000 1.120 21 D CA 1.255 55.260 54.000 0.007 0.000 0.890 21 D CB 1.743 42.549 40.800 0.009 0.000 1.201 21 D HN -0.433 7.831 8.370 0.004 0.108 0.433 22 T N -2.039 112.521 114.554 0.011 0.000 2.919 22 T HA -0.029 4.330 4.350 0.016 0.000 0.302 22 T C 1.161 175.874 174.700 0.022 0.000 1.031 22 T CA -0.429 61.680 62.100 0.015 0.000 1.127 22 T CB 1.073 69.949 68.868 0.013 0.000 0.952 22 T HN -0.151 8.094 8.240 0.009 0.000 0.540 23 I N 2.886 123.475 120.570 0.032 0.000 2.335 23 I HA -0.535 3.655 4.170 0.034 0.000 0.251 23 I C 0.975 177.110 176.117 0.030 0.000 1.129 23 I CA 4.306 65.628 61.300 0.037 0.000 1.402 23 I CB -0.561 37.472 38.000 0.055 0.000 1.069 23 I HN -0.380 7.851 8.210 0.035 0.000 0.424 24 D N -1.331 119.084 120.400 0.026 0.000 2.097 24 D HA -0.359 4.295 4.640 0.023 0.000 0.195 24 D C 1.645 177.955 176.300 0.017 0.000 0.989 24 D CA 2.980 56.993 54.000 0.021 0.000 0.827 24 D CB -0.964 39.847 40.800 0.019 0.000 0.966 24 D HN -0.108 8.266 8.370 0.026 0.012 0.456 25 N N -0.581 118.128 118.700 0.016 0.000 2.094 25 N HA -0.333 4.413 4.740 0.011 0.000 0.191 25 N C 2.010 177.528 175.510 0.014 0.000 1.023 25 N CA 2.957 56.015 53.050 0.013 0.000 0.857 25 N CB 0.349 38.843 38.487 0.011 0.000 1.013 25 N HN -0.795 7.595 8.380 0.016 0.000 0.426 26 V N -1.809 118.115 119.914 0.017 0.000 2.453 26 V HA -0.505 3.625 4.120 0.016 0.000 0.247 26 V C 1.569 177.673 176.094 0.017 0.000 1.048 26 V CA 4.396 66.707 62.300 0.018 0.000 1.049 26 V CB -0.353 31.484 31.823 0.024 0.000 0.672 26 V HN -0.731 7.471 8.190 0.019 0.000 0.457 27 K N -0.650 119.761 120.400 0.019 0.000 2.209 27 K HA -0.341 3.990 4.320 0.017 0.000 0.204 27 K C 2.309 178.916 176.600 0.012 0.000 1.048 27 K CA 3.360 59.657 56.287 0.017 0.000 0.940 27 K CB -0.760 31.752 32.500 0.020 0.000 0.729 27 K HN 0.016 8.278 8.250 0.021 0.000 0.451 28 S N -0.545 115.161 115.700 0.011 0.000 2.425 28 S HA -0.105 4.369 4.470 0.007 0.000 0.225 28 S C 1.284 175.887 174.600 0.005 0.000 1.024 28 S CA 2.913 61.118 58.200 0.008 0.000 0.951 28 S CB 0.138 63.343 63.200 0.007 0.000 0.796 28 S HN -0.155 8.031 8.310 0.013 0.131 0.498 29 K N 3.976 124.379 120.400 0.006 0.000 2.147 29 K HA -0.213 4.107 4.320 0.001 0.000 0.205 29 K C 2.182 178.781 176.600 -0.001 0.000 1.049 29 K CA 3.176 59.464 56.287 0.002 0.000 0.936 29 K CB -0.146 32.356 32.500 0.004 0.000 0.722 29 K HN -0.547 7.610 8.250 0.008 0.098 0.446 30 I N -0.506 120.064 120.570 0.001 0.000 2.233 30 I HA -0.459 3.706 4.170 -0.009 0.000 0.243 30 I C 0.691 176.805 176.117 -0.004 0.000 1.093 30 I CA 3.073 64.371 61.300 -0.004 0.000 1.380 30 I CB 0.011 38.011 38.000 -0.000 0.000 1.067 30 I HN -0.307 7.906 8.210 0.005 -0.001 0.413 31 Q N 0.546 120.346 119.800 -0.000 0.000 2.133 31 Q HA -0.499 3.931 4.340 -0.001 -0.091 0.208 31 Q C 2.184 178.182 176.000 -0.003 0.000 0.991 31 Q CA 3.144 58.947 55.803 -0.000 0.000 0.867 31 Q CB -0.827 27.913 28.738 0.003 0.000 0.911 31 Q HN -0.197 8.075 8.270 0.003 0.000 0.417 32 D N -1.568 118.830 120.400 -0.003 0.000 2.117 32 D HA -0.256 4.382 4.640 -0.004 0.000 0.197 32 D C 1.869 178.164 176.300 -0.008 0.000 0.987 32 D CA 2.934 56.931 54.000 -0.005 0.000 0.829 32 D CB -0.056 40.742 40.800 -0.004 0.000 0.961 32 D HN -0.372 7.997 8.370 -0.002 0.000 0.460 33 K N -0.754 119.640 120.400 -0.011 0.000 1.984 33 K HA -0.183 4.127 4.320 -0.016 0.000 0.209 33 K C 1.626 178.216 176.600 -0.017 0.000 1.046 33 K CA 2.473 58.751 56.287 -0.016 0.000 0.934 33 K CB 0.699 33.186 32.500 -0.022 0.000 0.717 33 K HN -0.591 7.574 8.250 -0.009 0.079 0.438 34 E N -3.981 116.209 120.200 -0.016 0.000 2.447 34 E HA 0.075 4.415 4.350 -0.018 0.000 0.204 34 E C -0.262 176.332 176.600 -0.011 0.000 0.977 34 E CA -1.094 55.297 56.400 -0.016 0.000 0.950 34 E CB 1.094 30.782 29.700 -0.020 0.000 0.975 34 E HN 0.003 8.355 8.360 -0.015 0.000 0.496 35 G N -2.219 106.576 108.800 -0.008 0.000 2.131 35 G HA2 -0.217 4.173 3.960 -0.003 0.000 0.223 35 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.223 35 G C -0.509 174.390 174.900 -0.002 0.000 0.990 35 G CA -0.352 44.745 45.100 -0.005 0.000 0.671 35 G HN -0.398 7.792 8.290 -0.008 0.095 0.521 36 I N 1.247 121.816 120.570 -0.002 0.000 2.452 36 I HA 0.091 4.262 4.170 0.001 0.000 0.287 36 I C -2.127 173.993 176.117 0.004 0.000 1.079 36 I CA -3.176 58.125 61.300 0.001 0.000 1.387 36 I CB 0.887 38.888 38.000 0.002 0.000 1.404 36 I HN -0.549 7.659 8.210 -0.003 0.000 0.522 37 P HA 0.101 4.524 4.420 0.006 0.000 0.260 37 P C -1.347 175.958 177.300 0.009 0.000 1.185 37 P CA -1.103 62.001 63.100 0.007 0.000 0.763 37 P CB -0.220 31.484 31.700 0.007 0.000 0.776 38 P HA -0.259 4.169 4.420 0.014 0.000 0.216 38 P C 1.084 178.393 177.300 0.015 0.000 1.153 38 P CA 2.481 65.588 63.100 0.013 0.000 0.848 38 P CB 0.329 32.036 31.700 0.013 0.000 0.787 39 D N -3.368 117.040 120.400 0.013 0.000 2.312 39 D HA -0.241 4.408 4.640 0.016 0.000 0.211 39 D C 0.063 176.372 176.300 0.014 0.000 0.964 39 D CA 2.008 56.017 54.000 0.014 0.000 0.877 39 D CB -0.462 40.345 40.800 0.012 0.000 0.924 39 D HN 0.145 8.521 8.370 0.011 0.000 0.515 40 Q N -2.166 117.642 119.800 0.013 0.000 2.204 40 Q HA 0.094 4.442 4.340 0.014 0.000 0.209 40 Q C -1.807 174.203 176.000 0.016 0.000 0.861 40 Q CA -0.843 54.968 55.803 0.014 0.000 0.971 40 Q CB 0.657 29.402 28.738 0.011 0.000 1.095 40 Q HN -0.533 7.592 8.270 0.012 0.152 0.486 41 Q N -2.311 117.500 119.800 0.018 0.000 2.337 41 Q HA 0.511 4.995 4.340 0.022 -0.131 0.270 41 Q C -0.947 175.068 176.000 0.025 0.000 1.043 41 Q CA -1.290 54.526 55.803 0.021 0.000 0.794 41 Q CB 2.703 31.451 28.738 0.017 0.000 1.281 41 Q HN -0.663 7.434 8.270 0.018 0.183 0.446 42 R N 4.657 125.175 120.500 0.030 0.000 2.439 42 R HA 0.348 4.706 4.340 0.031 0.000 0.310 42 R C -1.525 174.799 176.300 0.039 0.000 0.955 42 R CA -1.397 54.723 56.100 0.033 0.000 0.853 42 R CB 2.072 32.391 30.300 0.031 0.000 1.171 42 R HN 0.732 9.009 8.270 0.033 0.013 0.449 43 L N 7.645 128.889 121.223 0.036 0.000 2.265 43 L HA 0.247 4.778 4.340 0.047 -0.163 0.288 43 L C -1.524 175.361 176.870 0.025 0.000 1.058 43 L CA -0.522 54.340 54.840 0.037 0.000 0.809 43 L CB 0.917 42.995 42.059 0.032 0.000 1.179 43 L HN 0.740 8.991 8.230 0.034 0.000 0.429 44 I N 2.961 123.555 120.570 0.040 0.000 2.689 44 I HA 0.672 4.960 4.170 -0.028 -0.135 0.299 44 I C -2.544 173.600 176.117 0.046 0.000 1.059 44 I CA -2.008 59.299 61.300 0.013 0.000 1.055 44 I CB 4.535 42.541 38.000 0.011 0.000 1.243 44 I HN -0.074 8.177 8.210 0.069 0.000 0.425 45 F N 9.098 128.946 119.950 -0.170 0.000 2.539 45 F HA 0.529 5.005 4.527 -0.086 0.000 0.328 45 F C -1.192 174.531 175.800 -0.128 0.000 1.148 45 F CA -1.127 56.780 58.000 -0.156 0.000 0.940 45 F CB 3.239 42.098 39.000 -0.234 0.000 1.194 45 F HN 0.350 8.619 8.300 -0.052 0.000 0.438 46 A N 8.345 130.697 122.820 -0.780 0.000 2.560 46 A HA -0.367 3.667 4.320 -0.477 0.000 0.299 46 A C 0.212 177.618 177.584 -0.297 0.000 1.484 46 A CA 0.500 52.156 52.037 -0.635 0.000 0.749 46 A CB -2.035 16.399 19.000 -0.942 0.000 1.072 46 A HN 0.862 8.601 8.150 -0.686 0.000 0.426 47 G N -4.915 103.768 108.800 -0.194 0.000 2.168 47 G HA2 -0.314 3.590 3.960 -0.092 0.000 0.257 47 G HA3 -0.314 3.587 3.960 -0.098 0.000 0.257 47 G C -0.806 174.057 174.900 -0.062 0.000 0.997 47 G CA 0.028 45.064 45.100 -0.107 0.000 0.708 47 G HN 0.351 8.522 8.290 -0.198 0.000 0.520 48 K N -0.269 120.091 120.400 -0.067 0.000 2.316 48 K HA 0.279 4.610 4.320 0.019 0.000 0.251 48 K C -1.738 174.827 176.600 -0.057 0.000 0.934 48 K CA -1.034 55.242 56.287 -0.018 0.000 0.802 48 K CB 2.656 35.184 32.500 0.046 0.000 1.171 48 K HN -0.353 7.659 8.250 -0.112 0.171 0.426 49 Q N 3.922 123.729 119.800 0.011 0.000 2.256 49 Q HA 0.166 4.499 4.340 -0.012 0.000 0.254 49 Q C -1.230 174.807 176.000 0.060 0.000 0.916 49 Q CA -0.503 55.312 55.803 0.019 0.000 0.932 49 Q CB 0.990 29.753 28.738 0.041 0.000 1.207 49 Q HN 0.344 8.650 8.270 0.060 0.000 0.426 50 L N 6.220 127.459 121.223 0.027 0.000 2.305 50 L HA 0.139 4.629 4.340 0.250 0.000 0.281 50 L C -0.515 176.432 176.870 0.127 0.000 1.085 50 L CA -0.121 54.779 54.840 0.101 0.000 0.813 50 L CB -0.422 41.654 42.059 0.028 0.000 1.157 50 L HN -0.044 8.191 8.230 0.010 0.000 0.436 51 E N 3.139 123.442 120.200 0.172 0.000 2.134 51 E HA 0.109 4.508 4.350 0.082 0.000 0.278 51 E C 0.446 177.096 176.600 0.083 0.000 0.959 51 E CA -1.775 54.688 56.400 0.105 0.000 0.783 51 E CB 1.415 31.168 29.700 0.089 0.000 1.095 51 E HN 0.119 8.638 8.360 0.265 0.000 0.399 52 D N 6.071 126.506 120.400 0.059 0.000 2.254 52 D HA -0.374 4.294 4.640 0.047 0.000 0.201 52 D C 1.185 177.508 176.300 0.038 0.000 0.998 52 D CA 3.515 57.542 54.000 0.044 0.000 0.885 52 D CB -0.128 40.692 40.800 0.033 0.000 0.915 52 D HN 0.552 8.954 8.370 0.054 0.000 0.460 53 G N -3.374 105.447 108.800 0.035 0.000 2.623 53 G HA2 -0.117 3.854 3.960 0.018 0.000 0.214 53 G HA3 -0.117 3.853 3.960 0.018 0.000 0.214 53 G C -0.310 174.600 174.900 0.017 0.000 1.138 53 G CA -0.164 44.949 45.100 0.022 0.000 0.794 53 G HN 0.042 8.313 8.290 0.040 0.043 0.535 54 R N 0.322 120.838 120.500 0.027 0.000 2.532 54 R HA 0.197 4.528 4.340 -0.015 0.000 0.272 54 R C -0.718 175.593 176.300 0.018 0.000 1.032 54 R CA -1.099 55.002 56.100 0.002 0.000 1.089 54 R CB 1.864 32.142 30.300 -0.036 0.000 1.098 54 R HN -0.151 8.039 8.270 0.051 0.110 0.526 55 T N -0.618 113.933 114.554 -0.004 0.000 2.922 55 T HA 0.219 4.581 4.350 0.020 0.000 0.285 55 T C 1.300 176.011 174.700 0.019 0.000 1.005 55 T CA -1.350 60.755 62.100 0.008 0.000 1.061 55 T CB 1.550 70.415 68.868 -0.005 0.000 1.007 55 T HN -0.027 8.197 8.240 -0.026 0.000 0.502 56 L N -0.606 120.633 121.223 0.026 0.000 2.447 56 L HA -0.240 4.150 4.340 0.083 0.000 0.225 56 L C 1.791 178.660 176.870 -0.002 0.000 1.148 56 L CA 3.115 57.973 54.840 0.029 0.000 0.808 56 L CB -1.284 40.778 42.059 0.005 0.000 0.928 56 L HN 0.446 8.689 8.230 0.022 0.000 0.448 57 S N -1.321 114.368 115.700 -0.017 0.000 2.368 57 S HA -0.327 4.120 4.470 -0.037 0.000 0.224 57 S C 2.097 176.668 174.600 -0.048 0.000 1.029 57 S CA 3.061 61.241 58.200 -0.033 0.000 0.988 57 S CB -0.370 62.812 63.200 -0.030 0.000 0.838 57 S HN -0.353 7.878 8.310 -0.013 0.072 0.462 58 D N 1.057 121.415 120.400 -0.070 0.000 2.218 58 D HA -0.196 4.380 4.640 -0.107 0.000 0.204 58 D C 0.941 177.137 176.300 -0.173 0.000 0.976 58 D CA 2.928 56.846 54.000 -0.137 0.000 0.853 58 D CB 0.310 40.990 40.800 -0.200 0.000 0.939 58 D HN -0.654 7.682 8.370 -0.057 0.000 0.481 59 Y N -1.192 119.052 120.300 -0.093 0.000 2.928 59 Y HA 0.156 4.653 4.550 -0.089 0.000 0.390 59 Y C -0.203 175.528 175.900 -0.281 0.000 1.101 59 Y CA -1.426 56.583 58.100 -0.151 0.000 1.777 59 Y CB -1.643 36.724 38.460 -0.154 0.000 1.720 59 Y HN -0.628 7.547 8.280 0.018 0.116 0.484 60 N N -3.911 114.758 118.700 -0.053 0.000 2.139 60 N HA -0.561 4.139 4.740 -0.067 0.000 0.233 60 N C -0.573 174.812 175.510 -0.208 0.000 1.321 60 N CA 1.649 54.640 53.050 -0.098 0.000 0.801 60 N CB -1.510 36.954 38.487 -0.037 0.000 1.254 60 N HN -0.059 8.195 8.380 -0.038 0.102 0.625 61 I N 0.718 121.085 120.570 -0.338 0.000 2.668 61 I HA -0.298 3.556 4.170 -0.526 0.000 0.285 61 I C -0.312 175.700 176.117 -0.174 0.000 1.168 61 I CA 1.093 62.155 61.300 -0.396 0.000 1.424 61 I CB 0.019 37.775 38.000 -0.406 0.000 1.377 61 I HN -0.183 7.768 8.210 -0.259 0.104 0.560 62 Q N 5.968 125.698 119.800 -0.117 0.000 2.169 62 Q HA 0.177 4.479 4.340 -0.063 0.000 0.234 62 Q C -0.932 175.030 176.000 -0.063 0.000 0.980 62 Q CA -1.511 54.252 55.803 -0.067 0.000 0.941 62 Q CB 1.360 30.075 28.738 -0.039 0.000 1.199 62 Q HN 0.019 8.222 8.270 -0.111 0.000 0.496 63 K N 0.234 120.604 120.400 -0.050 0.000 2.550 63 K HA -0.407 3.882 4.320 -0.051 0.000 0.280 63 K C 0.479 177.025 176.600 -0.090 0.000 0.987 63 K CA 1.574 57.828 56.287 -0.056 0.000 1.048 63 K CB 0.251 32.728 32.500 -0.038 0.000 0.879 63 K HN 0.313 8.539 8.250 -0.041 0.000 0.491 64 E N 2.716 122.830 120.200 -0.143 0.000 2.759 64 E HA -0.378 3.706 4.350 -0.442 0.000 0.280 64 E C -1.861 174.595 176.600 -0.239 0.000 1.009 64 E CA 0.978 57.211 56.400 -0.278 0.000 0.849 64 E CB -0.398 29.160 29.700 -0.236 0.000 1.415 64 E HN 0.309 8.599 8.360 -0.117 0.000 0.412 65 S N -1.830 113.782 115.700 -0.146 0.000 2.610 65 S HA 0.120 4.564 4.470 -0.043 0.000 0.273 65 S C -0.602 173.967 174.600 -0.051 0.000 1.274 65 S CA 0.032 58.198 58.200 -0.058 0.000 1.023 65 S CB 1.697 64.899 63.200 0.003 0.000 0.962 65 S HN -0.590 7.645 8.310 -0.126 0.000 0.523 66 T N 6.398 120.960 114.554 0.012 0.000 2.758 66 T HA 0.375 4.900 4.350 0.025 -0.160 0.285 66 T C -0.702 174.051 174.700 0.089 0.000 0.981 66 T CA -0.301 61.820 62.100 0.035 0.000 0.965 66 T CB 1.188 70.072 68.868 0.026 0.000 0.927 66 T HN 0.080 8.345 8.240 0.040 0.000 0.448 67 L N 6.606 127.876 121.223 0.078 0.000 2.334 67 L HA 0.308 4.836 4.340 0.133 -0.108 0.272 67 L C -1.458 175.446 176.870 0.056 0.000 1.020 67 L CA -1.242 53.654 54.840 0.093 0.000 0.812 67 L CB 3.045 45.150 42.059 0.075 0.000 1.264 67 L HN -0.172 8.097 8.230 0.065 0.000 0.439 68 H N 1.561 120.646 119.070 0.024 0.000 2.556 68 H HA 0.313 4.881 4.556 0.022 0.000 0.310 68 H C -1.366 173.969 175.328 0.013 0.000 1.057 68 H CA -0.496 55.560 56.048 0.014 0.000 1.264 68 H CB 2.040 31.801 29.762 -0.002 0.000 1.404 68 H HN -0.225 8.159 8.280 0.174 0.000 0.462 69 S N 5.939 121.654 115.700 0.026 0.000 2.475 69 S HA 0.460 5.119 4.470 0.052 -0.158 0.281 69 S C -0.489 174.156 174.600 0.075 0.000 1.198 69 S CA -0.770 57.455 58.200 0.042 0.000 1.063 69 S CB 0.439 63.644 63.200 0.008 0.000 0.972 69 S HN 0.208 8.458 8.310 -0.099 0.000 0.486 70 V N 3.279 123.235 119.914 0.070 0.000 3.001 70 V HA 0.398 4.563 4.120 0.075 0.000 0.314 70 V C -1.877 174.241 176.094 0.039 0.000 1.099 70 V CA -2.661 59.678 62.300 0.065 0.000 0.989 70 V CB 3.279 35.139 31.823 0.062 0.000 1.040 70 V HN 0.849 8.991 8.190 0.057 0.082 0.434 71 L N 2.132 123.374 121.223 0.033 0.000 2.357 71 L HA 0.356 4.933 4.340 0.022 -0.224 0.273 71 L C 0.141 177.023 176.870 0.019 0.000 1.080 71 L CA -0.846 54.007 54.840 0.023 0.000 0.803 71 L CB 1.313 43.384 42.059 0.020 0.000 1.174 71 L HN 0.162 8.414 8.230 0.037 0.000 0.443 72 R N 2.248 122.757 120.500 0.016 0.000 2.740 72 R HA 0.533 4.881 4.340 0.013 0.000 0.282 72 R C -1.983 174.324 176.300 0.011 0.000 0.969 72 R CA -0.803 55.305 56.100 0.014 0.000 0.918 72 R CB 2.450 32.759 30.300 0.015 0.000 1.175 72 R HN 0.414 8.694 8.270 0.016 0.000 0.464 73 L N -2.165 119.064 121.223 0.010 0.000 2.921 73 L HA 0.470 4.814 4.340 0.008 0.000 0.261 73 L C -1.838 175.036 176.870 0.007 0.000 0.984 73 L CA -0.002 54.843 54.840 0.008 0.000 0.951 73 L CB 0.935 42.999 42.059 0.008 0.000 1.495 73 L HN 0.032 8.268 8.230 0.009 0.000 0.414 74 R N 1.517 122.021 120.500 0.006 0.000 5.072 74 R HA 0.494 4.837 4.340 0.005 0.000 0.116 74 R C 0.051 176.353 176.300 0.004 0.000 1.152 74 R CA 1.065 57.168 56.100 0.005 0.000 0.887 74 R CB 0.931 31.234 30.300 0.005 0.000 1.367 74 R HN 1.047 9.320 8.270 0.006 0.000 0.403 75 G N 0.276 109.079 108.800 0.004 0.000 2.452 75 G HA2 0.059 4.021 3.960 0.004 0.000 0.275 75 G HA3 0.059 4.021 3.960 0.004 0.000 0.275 75 G C -0.220 174.682 174.900 0.003 0.000 1.131 75 G CA 0.406 45.509 45.100 0.004 0.000 1.031 75 G HN 0.776 9.069 8.290 0.005 0.000 0.511 76 G N 0.000 108.802 108.800 0.003 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 0.003 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 8.292 8.290 0.004 0.000 0.925