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 2ejy_1_A DATA FIRST_RESID 69 DATA SEQUENCE VRLIQFEKVT EEPMGICLKL NEKQSCTVAR ILHGGMIHRQ GSLHVGDEIL DATA SEQUENCE EINGTNVTNH SVDQLQKAMK ETKGMISLKV IPNQQ 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 69 V HA 0.000 4.128 4.120 0.014 0.000 0.244 69 V C 0.000 176.101 176.094 0.012 0.000 1.182 69 V CA 0.000 62.307 62.300 0.012 0.000 1.235 69 V CB 0.000 31.827 31.823 0.007 0.000 1.184 70 R N 7.547 128.056 120.500 0.014 0.000 2.513 70 R HA 0.509 4.856 4.340 0.013 0.000 0.301 70 R C -2.311 173.995 176.300 0.010 0.000 0.968 70 R CA -1.736 54.373 56.100 0.015 0.000 0.872 70 R CB 2.955 33.269 30.300 0.024 0.000 1.177 70 R HN 0.213 8.493 8.270 0.016 0.000 0.444 71 L N 5.635 126.860 121.223 0.003 0.000 2.287 71 L HA 0.341 4.826 4.340 -0.010 -0.151 0.280 71 L C -0.456 176.410 176.870 -0.007 0.000 1.055 71 L CA -0.673 54.162 54.840 -0.008 0.000 0.863 71 L CB 0.624 42.673 42.059 -0.016 0.000 1.245 71 L HN 0.430 8.662 8.230 0.004 0.000 0.432 72 I N 5.436 126.006 120.570 -0.001 0.000 2.532 72 I HA 0.074 4.259 4.170 0.025 0.000 0.292 72 I C -1.518 174.571 176.117 -0.046 0.000 1.014 72 I CA -0.028 61.283 61.300 0.019 0.000 1.340 72 I CB 1.415 39.465 38.000 0.083 0.000 1.422 72 I HN 0.038 8.248 8.210 0.001 0.000 0.528 73 Q N 3.224 123.006 119.800 -0.030 0.000 2.274 73 Q HA 0.993 5.411 4.340 -0.320 -0.270 0.268 73 Q C -0.930 175.052 176.000 -0.030 0.000 1.015 73 Q CA -1.171 54.549 55.803 -0.138 0.000 0.775 73 Q CB 3.474 32.157 28.738 -0.092 0.000 1.256 73 Q HN 0.190 8.480 8.270 0.032 0.000 0.442 74 F N 0.209 120.154 119.950 -0.008 0.000 2.561 74 F HA 0.452 4.975 4.527 -0.006 0.000 0.313 74 F C -1.507 174.290 175.800 -0.005 0.000 1.126 74 F CA -1.766 56.230 58.000 -0.007 0.000 0.918 74 F CB 2.820 41.815 39.000 -0.009 0.000 1.199 74 F HN 0.275 8.076 8.300 -0.832 0.000 0.444 75 E N 4.329 124.644 120.200 0.192 0.000 2.313 75 E HA 0.060 4.641 4.350 0.053 -0.200 0.276 75 E C -0.558 176.153 176.600 0.186 0.000 1.031 75 E CA -0.128 56.344 56.400 0.121 0.000 0.857 75 E CB 1.030 30.770 29.700 0.067 0.000 1.040 75 E HN 0.369 8.836 8.360 0.178 0.000 0.408 76 K N 6.768 127.254 120.400 0.143 0.000 2.535 76 K HA 0.338 4.733 4.320 0.126 0.000 0.253 76 K C -1.302 175.341 176.600 0.072 0.000 0.953 76 K CA -1.021 55.346 56.287 0.133 0.000 0.863 76 K CB 1.497 34.106 32.500 0.182 0.000 1.111 76 K HN 0.772 8.964 8.250 0.092 0.114 0.431 77 V N 3.499 123.446 119.914 0.054 0.000 3.263 77 V HA -0.005 4.134 4.120 0.032 0.000 0.248 77 V C -0.884 175.228 176.094 0.030 0.000 1.145 77 V CA 0.445 62.767 62.300 0.035 0.000 1.107 77 V CB 0.811 32.651 31.823 0.028 0.000 0.797 77 V HN 0.585 8.809 8.190 0.056 0.000 0.467 78 T N -0.084 114.489 114.554 0.031 0.000 2.909 78 T HA 0.114 4.475 4.350 0.019 0.000 0.286 78 T C -0.770 173.945 174.700 0.025 0.000 1.002 78 T CA -0.415 61.699 62.100 0.023 0.000 1.074 78 T CB 0.979 69.858 68.868 0.018 0.000 0.984 78 T HN -0.638 7.623 8.240 0.036 0.000 0.495 79 E N 3.359 123.570 120.200 0.019 0.000 1.893 79 E HA 0.010 4.374 4.350 0.024 0.000 0.269 79 E C -1.056 175.553 176.600 0.015 0.000 1.129 79 E CA 0.371 56.782 56.400 0.019 0.000 0.904 79 E CB -0.429 29.279 29.700 0.015 0.000 1.077 79 E HN 0.235 8.604 8.360 0.016 0.000 0.407 80 E N 2.250 122.460 120.200 0.017 0.000 2.388 80 E HA 0.331 4.685 4.350 0.007 0.000 0.280 80 E C -2.679 173.926 176.600 0.008 0.000 1.019 80 E CA -2.446 53.960 56.400 0.009 0.000 0.806 80 E CB 2.681 32.383 29.700 0.004 0.000 1.246 80 E HN -0.492 7.882 8.360 0.024 0.000 0.443 81 P HA -0.012 4.412 4.420 0.006 0.000 0.264 81 P C 0.276 177.563 177.300 -0.022 0.000 1.179 81 P CA 0.699 63.796 63.100 -0.005 0.000 0.763 81 P CB 0.614 32.305 31.700 -0.014 0.000 0.806 82 M N 3.309 122.893 119.600 -0.026 0.000 2.065 82 M HA -0.348 4.067 4.480 -0.109 0.000 0.259 82 M C 0.949 177.169 176.300 -0.134 0.000 1.071 82 M CA 3.072 58.312 55.300 -0.101 0.000 1.109 82 M CB 0.663 33.200 32.600 -0.105 0.000 1.313 82 M HN 0.392 8.683 8.290 0.001 0.000 0.408 83 G N -5.176 103.568 108.800 -0.092 0.000 2.334 83 G HA2 -0.118 3.808 3.960 -0.058 0.000 0.222 83 G HA3 -0.118 3.794 3.960 -0.081 0.000 0.222 83 G C -1.559 173.305 174.900 -0.060 0.000 1.077 83 G CA -0.589 44.467 45.100 -0.074 0.000 0.861 83 G HN -0.165 8.084 8.290 -0.068 0.000 0.508 84 I N -7.513 113.026 120.570 -0.052 0.000 2.947 84 I HA 0.348 4.495 4.170 -0.039 0.000 0.301 84 I C -2.627 173.474 176.117 -0.028 0.000 1.453 84 I CA -1.376 59.902 61.300 -0.037 0.000 0.984 84 I CB 2.652 40.635 38.000 -0.028 0.000 1.333 84 I HN -0.739 7.442 8.210 -0.048 0.000 0.475 85 C N 3.344 122.630 119.300 -0.025 0.000 2.340 85 C HA 0.371 4.822 4.460 -0.015 0.000 0.323 85 C C -1.709 173.278 174.990 -0.006 0.000 1.260 85 C CA -0.610 58.397 59.018 -0.019 0.000 1.464 85 C CB 0.978 28.699 27.740 -0.032 0.000 2.156 85 C HN 0.163 8.378 8.230 -0.024 0.000 0.476 86 L N 4.490 125.714 121.223 0.002 0.000 2.333 86 L HA 0.769 5.339 4.340 0.008 -0.225 0.263 86 L C -1.223 175.652 176.870 0.008 0.000 1.014 86 L CA -1.286 53.559 54.840 0.008 0.000 0.820 86 L CB 3.267 45.336 42.059 0.016 0.000 1.352 86 L HN 0.189 8.420 8.230 0.002 0.000 0.421 87 K N -0.138 120.268 120.400 0.010 0.000 2.466 87 K HA 0.314 4.639 4.320 0.009 0.000 0.260 87 K C -2.446 174.161 176.600 0.012 0.000 1.011 87 K CA -2.054 54.238 56.287 0.009 0.000 0.871 87 K CB 2.940 35.443 32.500 0.005 0.000 1.404 87 K HN 0.316 8.573 8.250 0.011 0.000 0.450 88 L N 0.445 121.675 121.223 0.012 0.000 2.283 88 L HA 0.628 5.195 4.340 0.016 -0.217 0.281 88 L C 0.821 177.698 176.870 0.012 0.000 1.033 88 L CA -2.532 52.317 54.840 0.015 0.000 0.848 88 L CB -1.801 40.271 42.059 0.020 0.000 1.226 88 L HN 0.259 8.495 8.230 0.010 0.000 0.429 89 N N 4.911 123.618 118.700 0.012 0.000 2.235 89 N HA -0.102 4.643 4.740 0.008 0.000 0.231 89 N C 1.117 176.633 175.510 0.010 0.000 1.330 89 N CA 0.324 53.380 53.050 0.010 0.000 0.898 89 N CB 0.766 39.259 38.487 0.010 0.000 1.151 89 N HN -0.192 8.196 8.380 0.013 0.000 0.472 90 E N 0.445 120.650 120.200 0.009 0.000 2.171 90 E HA -0.317 4.038 4.350 0.008 0.000 0.197 90 E C 0.783 177.390 176.600 0.011 0.000 0.997 90 E CA 2.749 59.155 56.400 0.009 0.000 0.810 90 E CB -0.142 29.562 29.700 0.007 0.000 0.738 90 E HN 0.460 8.825 8.360 0.007 0.000 0.467 91 K N -3.517 116.890 120.400 0.012 0.000 2.366 91 K HA -0.150 4.177 4.320 0.012 0.000 0.198 91 K C -0.559 176.050 176.600 0.015 0.000 1.044 91 K CA 0.478 56.772 56.287 0.013 0.000 0.973 91 K CB 0.155 32.661 32.500 0.011 0.000 0.767 91 K HN -0.393 7.832 8.250 0.011 0.032 0.475 92 Q N -3.321 116.489 119.800 0.017 0.000 2.306 92 Q HA -0.249 4.148 4.340 0.023 -0.043 0.322 92 Q C -1.746 174.266 176.000 0.019 0.000 1.249 92 Q CA 0.636 56.452 55.803 0.021 0.000 0.769 92 Q CB -1.735 27.019 28.738 0.027 0.000 0.970 92 Q HN 0.228 8.310 8.270 0.015 0.198 0.324 93 S N -0.529 115.182 115.700 0.019 0.000 2.556 93 S HA 0.249 4.836 4.470 0.018 -0.106 0.280 93 S C -0.970 173.641 174.600 0.018 0.000 1.141 93 S CA -0.101 58.110 58.200 0.018 0.000 0.883 93 S CB 3.614 66.823 63.200 0.016 0.000 1.103 93 S HN -0.352 7.969 8.310 0.018 0.000 0.453 94 C N 6.210 125.522 119.300 0.020 0.000 2.349 94 C HA 0.148 4.795 4.460 0.020 -0.175 0.348 94 C C -1.404 173.599 174.990 0.022 0.000 1.223 94 C CA 0.014 59.045 59.018 0.021 0.000 1.746 94 C CB 0.499 28.253 27.740 0.023 0.000 2.360 94 C HN 1.047 9.289 8.230 0.019 0.000 0.533 95 T N 9.931 124.497 114.554 0.020 0.000 2.881 95 T HA 0.409 4.899 4.350 0.025 -0.125 0.290 95 T C -1.066 173.646 174.700 0.020 0.000 1.000 95 T CA -0.594 61.520 62.100 0.022 0.000 0.978 95 T CB 2.935 71.815 68.868 0.021 0.000 0.997 95 T HN 0.121 8.372 8.240 0.018 0.000 0.443 96 V N 7.133 127.060 119.914 0.023 0.000 2.441 96 V HA -0.294 3.917 4.120 0.013 -0.083 0.279 96 V C -0.708 175.397 176.094 0.018 0.000 0.990 96 V CA -0.470 61.841 62.300 0.019 0.000 1.116 96 V CB 0.084 31.920 31.823 0.022 0.000 0.977 96 V HN -0.067 8.139 8.190 0.027 0.000 0.470 97 A N 9.578 132.404 122.820 0.009 0.000 2.066 97 A HA 0.012 4.339 4.320 0.011 0.000 0.218 97 A C -0.561 177.024 177.584 0.002 0.000 1.157 97 A CA 1.797 53.838 52.037 0.006 0.000 0.670 97 A CB 0.333 19.333 19.000 -0.000 0.000 0.804 97 A HN 0.974 9.021 8.150 0.005 0.106 0.453 98 R N -3.861 116.637 120.500 -0.004 0.000 2.736 98 R HA 0.185 4.527 4.340 0.004 0.000 0.250 98 R C -2.560 173.723 176.300 -0.029 0.000 1.098 98 R CA -0.589 55.502 56.100 -0.015 0.000 0.978 98 R CB 3.698 33.974 30.300 -0.039 0.000 1.263 98 R HN -0.566 7.666 8.270 -0.004 0.036 0.460 99 I N 4.436 124.999 120.570 -0.011 0.000 2.395 99 I HA -0.037 4.128 4.170 -0.008 0.000 0.289 99 I C -0.865 175.159 176.117 -0.155 0.000 1.023 99 I CA -1.216 60.080 61.300 -0.006 0.000 1.350 99 I CB -0.011 38.075 38.000 0.142 0.000 1.409 99 I HN 0.266 8.486 8.210 0.016 0.000 0.507 100 L N 5.347 126.465 121.223 -0.175 0.000 2.375 100 L HA 0.212 4.265 4.340 -0.479 0.000 0.271 100 L C -0.038 176.614 176.870 -0.363 0.000 1.107 100 L CA -1.648 53.004 54.840 -0.314 0.000 0.806 100 L CB 0.358 42.311 42.059 -0.178 0.000 1.146 100 L HN -0.074 8.100 8.230 -0.093 0.000 0.447 101 H N 1.167 120.037 119.070 -0.334 0.000 2.610 101 H HA -0.016 4.030 4.556 -0.850 0.000 0.336 101 H C 1.145 176.382 175.328 -0.151 0.000 1.087 101 H CA 0.257 56.054 56.048 -0.419 0.000 1.405 101 H CB 0.569 30.146 29.762 -0.310 0.000 1.460 101 H HN 0.183 8.074 8.280 -0.648 0.000 0.538 102 G N 4.626 113.476 108.800 0.084 0.000 2.284 102 G HA2 -0.269 3.740 3.960 0.082 0.000 0.230 102 G HA3 -0.269 3.715 3.960 0.040 0.000 0.230 102 G C -0.337 174.592 174.900 0.048 0.000 1.021 102 G CA -0.400 44.740 45.100 0.067 0.000 0.619 102 G HN 0.597 8.985 8.290 0.163 0.000 0.510 103 G N 0.123 108.942 108.800 0.032 0.000 2.732 103 G HA2 -0.081 3.867 3.960 -0.021 0.000 0.244 103 G HA3 -0.081 3.870 3.960 -0.016 0.000 0.244 103 G C 0.568 175.466 174.900 -0.003 0.000 1.226 103 G CA -0.642 44.457 45.100 -0.001 0.000 0.860 103 G HN -0.786 7.423 8.290 0.019 0.093 0.583 104 M N 0.321 119.876 119.600 -0.074 0.000 2.319 104 M HA -0.138 4.305 4.480 -0.062 0.000 0.265 104 M C 1.647 177.861 176.300 -0.143 0.000 1.068 104 M CA 3.570 58.803 55.300 -0.111 0.000 1.118 104 M CB 0.252 32.746 32.600 -0.178 0.000 1.395 104 M HN 0.272 8.504 8.290 -0.097 0.000 0.435 105 I N -0.778 119.696 120.570 -0.159 0.000 2.406 105 I HA -0.364 3.679 4.170 -0.212 0.000 0.249 105 I C 1.557 177.648 176.117 -0.044 0.000 1.122 105 I CA 1.666 62.874 61.300 -0.154 0.000 1.431 105 I CB -1.851 36.051 38.000 -0.163 0.000 1.087 105 I HN -0.576 7.515 8.210 -0.150 0.029 0.424 106 H N -1.515 117.519 119.070 -0.059 0.000 2.448 106 H HA -0.147 4.419 4.556 0.016 0.000 0.292 106 H C 1.562 176.894 175.328 0.006 0.000 1.035 106 H CA 3.011 59.060 56.048 0.003 0.000 1.349 106 H CB 0.426 30.217 29.762 0.049 0.000 1.425 106 H HN -0.218 8.127 8.280 0.109 0.000 0.539 107 R N -2.241 118.284 120.500 0.041 0.000 2.057 107 R HA -0.092 4.239 4.340 -0.015 0.000 0.224 107 R C 1.757 178.030 176.300 -0.044 0.000 1.136 107 R CA 2.206 58.305 56.100 -0.002 0.000 0.968 107 R CB 0.529 30.847 30.300 0.030 0.000 0.863 107 R HN -0.307 8.007 8.270 0.073 0.000 0.433 108 Q N -2.212 117.559 119.800 -0.048 0.000 2.083 108 Q HA -0.168 4.153 4.340 -0.031 0.000 0.198 108 Q C 0.369 176.339 176.000 -0.050 0.000 0.969 108 Q CA 1.195 56.970 55.803 -0.046 0.000 0.838 108 Q CB 1.348 30.054 28.738 -0.054 0.000 0.900 108 Q HN -0.181 7.939 8.270 -0.050 0.120 0.436 109 G N -1.552 107.203 108.800 -0.075 0.000 2.756 109 G HA2 -0.214 3.795 3.960 -0.093 0.000 0.272 109 G HA3 -0.214 3.728 3.960 -0.030 0.000 0.272 109 G C -0.707 174.135 174.900 -0.095 0.000 1.128 109 G CA -0.138 44.919 45.100 -0.072 0.000 1.145 109 G HN -0.452 7.677 8.290 -0.088 0.108 0.545 110 S N 0.101 115.711 115.700 -0.150 0.000 2.514 110 S HA 0.105 4.537 4.470 -0.063 0.000 0.223 110 S C -0.860 173.609 174.600 -0.219 0.000 1.046 110 S CA 0.881 59.012 58.200 -0.115 0.000 0.914 110 S CB 1.669 64.844 63.200 -0.041 0.000 0.807 110 S HN -0.110 8.101 8.310 -0.165 0.000 0.497 111 L N -1.943 119.067 121.223 -0.355 0.000 2.397 111 L HA 0.205 4.273 4.340 -0.454 0.000 0.251 111 L C -2.738 173.744 176.870 -0.647 0.000 1.064 111 L CA -0.619 53.965 54.840 -0.427 0.000 0.859 111 L CB 3.510 45.482 42.059 -0.145 0.000 1.468 111 L HN -0.849 7.199 8.230 -0.303 0.000 0.411 112 H N -1.417 117.670 119.070 0.028 0.000 2.806 112 H HA 0.349 4.930 4.556 0.040 0.000 0.367 112 H C -1.143 174.205 175.328 0.033 0.000 1.136 112 H CA -1.490 54.577 56.048 0.032 0.000 1.178 112 H CB 3.815 33.592 29.762 0.023 0.000 1.718 112 H HN -0.074 8.135 8.280 -0.119 0.000 0.540 113 V N 3.002 123.010 119.914 0.156 0.000 2.644 113 V HA -0.623 3.623 4.120 0.066 -0.087 0.303 113 V C 0.024 176.166 176.094 0.081 0.000 1.058 113 V CA 2.381 64.736 62.300 0.092 0.000 1.228 113 V CB 0.008 31.877 31.823 0.078 0.000 0.861 113 V HN 0.594 8.894 8.190 0.183 0.000 0.484 114 G N 7.474 116.309 108.800 0.058 0.000 2.307 114 G HA2 -0.354 3.628 3.960 0.037 0.000 0.210 114 G HA3 -0.354 3.637 3.960 0.051 0.000 0.210 114 G C -1.104 173.827 174.900 0.051 0.000 1.005 114 G CA -0.614 44.515 45.100 0.049 0.000 0.634 114 G HN 0.725 8.931 8.290 0.048 0.112 0.496 115 D N 3.691 124.131 120.400 0.066 0.000 2.571 115 D HA -0.289 4.390 4.640 0.064 0.000 0.231 115 D C -1.466 174.858 176.300 0.041 0.000 1.133 115 D CA 3.017 57.052 54.000 0.060 0.000 0.862 115 D CB 0.778 41.613 40.800 0.059 0.000 1.179 115 D HN -0.168 8.176 8.370 0.083 0.076 0.474 116 E N 4.277 124.499 120.200 0.036 0.000 2.167 116 E HA 0.190 4.556 4.350 0.027 0.000 0.284 116 E C -0.720 175.896 176.600 0.027 0.000 1.016 116 E CA -0.690 55.728 56.400 0.029 0.000 0.817 116 E CB 1.401 31.116 29.700 0.025 0.000 1.080 116 E HN -0.392 7.992 8.360 0.039 0.000 0.397 117 I N 8.227 128.812 120.570 0.026 0.000 2.282 117 I HA 0.123 4.484 4.170 0.025 -0.176 0.290 117 I C -0.496 175.632 176.117 0.019 0.000 1.090 117 I CA -0.946 60.369 61.300 0.024 0.000 1.231 117 I CB -0.854 37.164 38.000 0.030 0.000 1.434 117 I HN 0.618 8.844 8.210 0.025 0.000 0.487 118 L N 5.644 126.876 121.223 0.015 0.000 2.191 118 L HA -0.185 4.162 4.340 0.012 0.000 0.212 118 L C 0.356 177.230 176.870 0.008 0.000 1.103 118 L CA 1.862 56.709 54.840 0.011 0.000 0.769 118 L CB -0.198 41.866 42.059 0.009 0.000 0.908 118 L HN 0.119 8.358 8.230 0.016 0.000 0.438 119 E N -3.694 116.510 120.200 0.006 0.000 2.321 119 E HA 0.113 4.464 4.350 0.002 0.000 0.278 119 E C -2.253 174.348 176.600 0.001 0.000 0.902 119 E CA -0.819 55.581 56.400 0.001 0.000 0.758 119 E CB 4.167 33.863 29.700 -0.006 0.000 1.213 119 E HN -0.640 7.698 8.360 0.008 0.027 0.426 120 I N 4.289 124.860 120.570 0.001 0.000 2.428 120 I HA 0.179 4.352 4.170 0.005 0.000 0.279 120 I C -1.432 174.678 176.117 -0.011 0.000 1.040 120 I CA -1.358 59.944 61.300 0.004 0.000 1.171 120 I CB -0.026 37.985 38.000 0.018 0.000 1.312 120 I HN 0.761 8.838 8.210 0.001 0.134 0.470 121 N N 6.324 125.004 118.700 -0.033 0.000 2.741 121 N HA -0.424 4.419 4.740 -0.074 -0.147 0.250 121 N C -0.225 175.264 175.510 -0.035 0.000 1.115 121 N CA 1.216 54.237 53.050 -0.048 0.000 0.724 121 N CB -0.444 38.021 38.487 -0.038 0.000 1.090 121 N HN 0.380 8.735 8.380 -0.041 0.000 0.558 122 G N -4.883 103.900 108.800 -0.029 0.000 2.157 122 G HA2 -0.324 3.622 3.960 -0.022 0.000 0.239 122 G HA3 -0.324 3.621 3.960 -0.025 0.000 0.239 122 G C -1.082 173.809 174.900 -0.016 0.000 0.982 122 G CA 0.041 45.127 45.100 -0.023 0.000 0.650 122 G HN 0.410 8.655 8.290 -0.028 0.028 0.527 123 T N 1.999 116.546 114.554 -0.012 0.000 2.879 123 T HA 0.209 4.552 4.350 -0.010 0.000 0.290 123 T C -1.427 173.272 174.700 -0.002 0.000 0.993 123 T CA -1.312 60.784 62.100 -0.008 0.000 0.975 123 T CB 1.876 70.739 68.868 -0.007 0.000 0.981 123 T HN -0.565 7.479 8.240 -0.012 0.189 0.439 124 N N 5.759 124.458 118.700 -0.002 0.000 2.420 124 N HA -0.024 4.720 4.740 0.006 0.000 0.249 124 N C -1.053 174.462 175.510 0.009 0.000 1.033 124 N CA -1.024 52.028 53.050 0.004 0.000 0.944 124 N CB -0.284 38.205 38.487 0.003 0.000 1.113 124 N HN 0.204 8.581 8.380 -0.005 0.000 0.502 125 V N 4.194 124.117 119.914 0.015 0.000 2.599 125 V HA -0.134 4.000 4.120 0.024 0.000 0.300 125 V C -0.133 175.978 176.094 0.028 0.000 1.034 125 V CA 1.354 63.668 62.300 0.023 0.000 1.115 125 V CB -0.101 31.738 31.823 0.025 0.000 0.934 125 V HN 0.182 8.381 8.190 0.015 0.000 0.485 126 T N 2.654 117.233 114.554 0.041 0.000 2.841 126 T HA 0.098 4.470 4.350 0.038 0.000 0.276 126 T C -0.441 174.299 174.700 0.067 0.000 1.003 126 T CA -2.605 59.526 62.100 0.051 0.000 0.995 126 T CB 2.938 71.839 68.868 0.055 0.000 1.260 126 T HN -0.039 8.230 8.240 0.048 0.000 0.581 127 N N -0.398 118.341 118.700 0.066 0.000 2.348 127 N HA -0.272 4.486 4.740 0.031 0.000 0.185 127 N C 0.444 175.987 175.510 0.055 0.000 1.019 127 N CA 1.729 54.808 53.050 0.048 0.000 0.880 127 N CB -0.147 38.360 38.487 0.033 0.000 0.965 127 N HN 0.229 8.646 8.380 0.062 0.000 0.437 128 H N 0.398 119.470 119.070 0.002 0.000 2.214 128 H HA -0.142 4.415 4.556 0.001 0.000 0.368 128 H C -0.187 175.142 175.328 0.002 0.000 2.080 128 H CA 1.333 57.382 56.048 0.002 0.000 1.389 128 H CB 0.756 30.518 29.762 0.001 0.000 1.590 128 H HN -0.618 7.741 8.280 0.214 0.049 0.516 129 S N -1.747 114.034 115.700 0.134 0.000 2.531 129 S HA -0.024 4.457 4.470 0.018 0.000 0.279 129 S C 1.000 175.649 174.600 0.082 0.000 1.305 129 S CA 0.901 59.146 58.200 0.075 0.000 1.058 129 S CB 0.477 63.727 63.200 0.083 0.000 0.899 129 S HN 0.094 8.579 8.310 0.291 0.000 0.493 130 V N 5.619 125.560 119.914 0.045 0.000 3.235 130 V HA -0.181 3.965 4.120 0.044 0.000 0.259 130 V C 0.514 176.627 176.094 0.031 0.000 1.133 130 V CA 1.897 64.220 62.300 0.037 0.000 1.128 130 V CB 0.310 32.149 31.823 0.026 0.000 0.757 130 V HN 0.316 8.524 8.190 0.030 0.000 0.469 131 D N -0.794 119.623 120.400 0.029 0.000 2.254 131 D HA -0.393 4.258 4.640 0.018 0.000 0.201 131 D C 1.851 178.166 176.300 0.024 0.000 0.998 131 D CA 3.041 57.055 54.000 0.023 0.000 0.885 131 D CB -1.067 39.746 40.800 0.022 0.000 0.915 131 D HN 0.418 8.769 8.370 0.030 0.037 0.460 132 Q N -0.449 119.368 119.800 0.030 0.000 2.079 132 Q HA -0.224 4.128 4.340 0.020 0.000 0.200 132 Q C 2.122 178.133 176.000 0.018 0.000 0.974 132 Q CA 2.920 58.737 55.803 0.023 0.000 0.840 132 Q CB 0.176 28.928 28.738 0.024 0.000 0.898 132 Q HN -0.308 7.939 8.270 0.039 0.047 0.430 133 L N -1.291 119.944 121.223 0.021 0.000 2.162 133 L HA -0.121 4.228 4.340 0.016 0.000 0.205 133 L C 2.253 179.136 176.870 0.022 0.000 1.086 133 L CA 1.919 56.772 54.840 0.020 0.000 0.778 133 L CB -1.383 40.690 42.059 0.022 0.000 0.928 133 L HN 0.257 8.401 8.230 0.025 0.101 0.446 134 Q N 0.157 119.970 119.800 0.022 0.000 2.096 134 Q HA -0.511 3.842 4.340 0.023 0.000 0.204 134 Q C 2.529 178.541 176.000 0.019 0.000 0.982 134 Q CA 3.902 59.717 55.803 0.020 0.000 0.850 134 Q CB -0.137 28.611 28.738 0.016 0.000 0.901 134 Q HN 0.471 8.754 8.270 0.022 0.000 0.422 135 K N -1.149 119.261 120.400 0.017 0.000 2.031 135 K HA -0.231 4.098 4.320 0.014 0.000 0.205 135 K C 1.850 178.459 176.600 0.015 0.000 1.049 135 K CA 2.310 58.606 56.287 0.015 0.000 0.939 135 K CB -0.396 32.112 32.500 0.013 0.000 0.717 135 K HN -0.237 7.917 8.250 0.017 0.106 0.438 136 A N -0.436 122.393 122.820 0.015 0.000 1.908 136 A HA -0.256 4.070 4.320 0.010 0.000 0.218 136 A C 2.675 180.270 177.584 0.018 0.000 1.181 136 A CA 3.122 55.166 52.037 0.013 0.000 0.627 136 A CB -0.712 18.293 19.000 0.009 0.000 0.818 136 A HN -0.492 7.667 8.150 0.015 0.000 0.445 137 M N -3.796 115.819 119.600 0.025 0.000 2.229 137 M HA -0.275 4.229 4.480 0.041 0.000 0.264 137 M C 1.615 177.940 176.300 0.041 0.000 1.063 137 M CA 2.161 57.485 55.300 0.040 0.000 1.114 137 M CB -0.290 32.340 32.600 0.051 0.000 1.387 137 M HN 0.230 8.416 8.290 0.024 0.118 0.420 138 K N -3.777 116.641 120.400 0.030 0.000 2.243 138 K HA -0.146 4.192 4.320 0.031 0.000 0.201 138 K C 1.540 178.153 176.600 0.023 0.000 1.051 138 K CA 1.740 58.042 56.287 0.026 0.000 0.970 138 K CB 0.268 32.780 32.500 0.019 0.000 0.755 138 K HN -0.551 7.596 8.250 0.026 0.118 0.465 139 E N -2.913 117.299 120.200 0.019 0.000 2.452 139 E HA 0.030 4.389 4.350 0.014 0.000 0.197 139 E C 0.452 177.061 176.600 0.015 0.000 1.022 139 E CA 0.403 56.812 56.400 0.015 0.000 0.890 139 E CB 0.967 30.673 29.700 0.011 0.000 0.918 139 E HN -0.251 7.993 8.360 0.019 0.127 0.496 140 T N 0.187 114.751 114.554 0.018 0.000 2.855 140 T HA -0.186 4.168 4.350 0.007 0.000 0.322 140 T C -0.824 173.886 174.700 0.018 0.000 1.088 140 T CA 1.752 63.860 62.100 0.014 0.000 1.104 140 T CB 0.409 69.286 68.868 0.015 0.000 0.996 140 T HN -0.358 7.751 8.240 0.022 0.145 0.549 141 K N 6.234 126.640 120.400 0.010 0.000 2.731 141 K HA 0.183 4.662 4.320 0.022 -0.145 0.257 141 K C -1.412 175.190 176.600 0.004 0.000 1.032 141 K CA -0.833 55.462 56.287 0.013 0.000 0.983 141 K CB 1.256 33.762 32.500 0.010 0.000 1.248 141 K HN 0.133 8.384 8.250 0.002 0.000 0.484 142 G N 4.710 113.515 108.800 0.008 0.000 2.288 142 G HA2 -0.026 3.936 3.960 0.003 0.000 0.227 142 G HA3 -0.026 3.925 3.960 -0.015 0.000 0.227 142 G C -2.320 172.567 174.900 -0.020 0.000 1.339 142 G CA -0.107 44.990 45.100 -0.005 0.000 1.057 142 G HN 0.027 8.330 8.290 0.022 0.000 0.470 143 M N 2.160 121.730 119.600 -0.050 0.000 2.108 143 M HA 0.042 4.601 4.480 -0.090 -0.133 0.347 143 M C -0.430 175.755 176.300 -0.192 0.000 1.326 143 M CA 0.125 55.363 55.300 -0.102 0.000 1.126 143 M CB 0.475 33.027 32.600 -0.080 0.000 1.606 143 M HN 0.154 8.419 8.290 -0.043 0.000 0.462 144 I N 6.304 126.652 120.570 -0.370 0.000 2.395 144 I HA 0.083 4.085 4.170 -0.281 0.000 0.289 144 I C -1.245 174.538 176.117 -0.557 0.000 1.023 144 I CA 0.063 61.067 61.300 -0.493 0.000 1.350 144 I CB 0.800 38.385 38.000 -0.691 0.000 1.409 144 I HN 0.582 8.449 8.210 -0.412 0.096 0.507 145 S N 7.915 123.428 115.700 -0.312 0.000 2.498 145 S HA 0.735 5.266 4.470 -0.256 -0.215 0.324 145 S C -1.267 173.241 174.600 -0.155 0.000 1.071 145 S CA -0.784 57.284 58.200 -0.220 0.000 1.113 145 S CB 0.993 64.114 63.200 -0.132 0.000 0.976 145 S HN 0.379 8.551 8.310 -0.231 0.000 0.462 146 L N 4.393 125.541 121.223 -0.125 0.000 2.365 146 L HA 0.455 4.867 4.340 -0.040 -0.095 0.273 146 L C -1.053 175.808 176.870 -0.015 0.000 1.000 146 L CA -1.481 53.333 54.840 -0.043 0.000 0.819 146 L CB 1.874 43.943 42.059 0.016 0.000 1.284 146 L HN 0.173 8.314 8.230 -0.148 0.000 0.418 147 K N 3.208 123.604 120.400 -0.006 0.000 2.268 147 K HA 0.384 4.866 4.320 -0.001 -0.161 0.276 147 K C -0.793 175.815 176.600 0.013 0.000 1.080 147 K CA -0.745 55.542 56.287 0.001 0.000 0.910 147 K CB 0.144 32.643 32.500 -0.002 0.000 1.163 147 K HN 0.591 8.724 8.250 -0.006 0.114 0.465 148 V N 5.101 125.026 119.914 0.019 0.000 2.960 148 V HA 0.852 5.193 4.120 0.025 -0.205 0.315 148 V C -1.317 174.793 176.094 0.027 0.000 1.087 148 V CA -2.183 60.133 62.300 0.026 0.000 0.982 148 V CB 4.002 35.843 31.823 0.031 0.000 1.039 148 V HN 0.443 8.643 8.190 0.017 0.000 0.437 149 I N 0.446 121.035 120.570 0.031 0.000 2.533 149 I HA 0.467 4.656 4.170 0.032 0.000 0.290 149 I C -2.598 173.546 176.117 0.044 0.000 1.056 149 I CA -3.810 57.509 61.300 0.033 0.000 1.057 149 I CB 3.277 41.293 38.000 0.025 0.000 1.240 149 I HN 0.730 8.858 8.210 0.032 0.101 0.423 150 P HA 0.092 4.564 4.420 0.088 0.000 0.271 150 P C -1.301 176.026 177.300 0.045 0.000 1.233 150 P CA -0.390 62.748 63.100 0.064 0.000 0.764 150 P CB 0.112 31.850 31.700 0.063 0.000 0.825 151 N N 2.933 121.661 118.700 0.047 0.000 2.575 151 N HA -0.070 4.686 4.740 0.027 0.000 0.275 151 N C -1.229 174.296 175.510 0.024 0.000 1.202 151 N CA -0.443 52.626 53.050 0.033 0.000 0.945 151 N CB -0.257 38.250 38.487 0.033 0.000 1.247 151 N HN 0.114 8.531 8.380 0.061 0.000 0.510 152 Q N -2.095 117.718 119.800 0.021 0.000 2.729 152 Q HA -0.304 4.039 4.340 0.005 0.000 0.184 152 Q C -1.427 174.573 176.000 -0.001 0.000 1.453 152 Q CA 0.925 56.733 55.803 0.008 0.000 0.579 152 Q CB -0.125 28.616 28.738 0.006 0.000 0.717 152 Q HN -0.199 7.989 8.270 0.026 0.097 0.316 153 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 153 Q HA 0.000 4.322 4.340 -0.029 0.000 0.214 153 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 153 Q CB 0.000 28.667 28.738 -0.118 0.000 1.108 153 Q HN 0.000 8.257 8.270 -0.022 0.000 0.481