NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 G 3.7910 8.3393 109.7363 44.7284 0.0000 173.9147 *4 P 4.0800 0.0000 0.0000 62.5711 32.2256 176.1700 5 V 4.5416 7.8252 113.4950 59.4786 36.2458 174.0853 6 E 4.2912 8.6165 122.1038 54.3829 32.5833 174.3339 7 F 5.3110 8.3451 125.4575 56.5914 40.1764 174.7373 8 N 5.0649 8.6619 121.8130 51.6687 40.2379 175.0030 9 T 4.4936 8.6853 111.3402 61.5159 70.3521 173.9400 10 L 4.9669 7.5179 120.5347 53.2099 46.3296 175.9784 11 I 4.1947 8.6405 122.9766 60.2961 38.3922 175.3608 12 V 4.6767 8.4417 128.8922 61.4134 32.4745 175.2109 13 T 4.3676 8.5871 120.4977 59.4936 69.7537 176.5637 14 K 4.5445 7.9320 129.0580 56.0039 31.6409 178.9841 15 G 4.0874 8.8946 106.6276 45.9862 0.0000 174.8835 16 K 4.4758 7.4387 116.8995 56.2305 32.8127 176.3190 17 E 4.5784 7.8932 117.2245 56.5347 31.0449 175.9756 18 V 4.6355 8.8902 121.2247 61.1057 34.8822 174.3081 19 R 4.4992 8.8366 124.8211 55.3126 30.0377 176.2735 20 I 4.2369 7.9240 116.1612 60.9843 39.3832 175.3211 21 D 4.2593 7.0658 122.1098 53.6235 42.7483 174.8293 22 E 4.0655 8.5525 113.5368 58.8130 30.2984 177.3530 23 N 4.9971 7.8767 114.0327 51.9724 41.0766 173.5550 24 I 4.6986 7.1939 113.6784 59.1504 40.2079 174.7931 25 F 5.2384 8.8905 124.0019 55.5459 43.2075 173.8929 26 T 5.1272 9.1808 109.2875 60.0578 71.9921 172.8013 27 L 5.0732 9.2611 126.4977 53.2709 45.6262 174.2685 28 E 5.0749 8.9704 126.7732 54.5827 31.2947 174.8745 29 K 4.8044 10.0010 126.2317 54.5005 36.1831 174.5350 30 D 4.6941 8.6360 122.0582 54.7345 42.0155 177.3009 31 G 3.6163 8.9309 110.6123 45.3042 0.0000 172.8021 32 Y 3.8924 7.3774 116.7094 57.2556 38.1391 174.9425 33 R 5.0163 8.5756 123.3743 54.6263 32.7717 176.1501 34 V 4.7515 9.1887 122.6127 61.6471 33.6380 174.0263 35 Y 5.0722 8.7090 124.8794 55.6119 41.0059 175.6862 36 P 4.4033 0.0000 0.0000 62.5087 31.9069 175.6930 *38 E 4.2566 8.5495 118.3989 56.3240 31.1440 176.1259 39 I 4.5372 7.5121 118.8936 59.8058 38.4996 173.9860 40 P 5.2734 0.0000 0.0000 62.3906 32.4511 175.2782 *42 D 4.6436 8.4287 119.2478 54.4429 42.8371 174.9106 43 V 4.9541 8.4622 114.1854 59.6383 35.4854 174.9770 44 R 4.8120 9.0438 120.7189 54.4758 32.8693 176.3254 45 K 4.0849 8.8412 121.6473 59.1482 32.6118 176.5210 46 T 4.6659 7.3890 106.5025 59.3133 71.9110 173.8772 47 K 3.9113 8.2944 119.9243 57.2153 31.9823 175.9995 48 F 4.6918 7.6433 117.0587 56.4198 40.8607 175.1636 *50 E 4.3324 8.6764 126.0694 55.3062 31.1977 175.7009 51 K 4.4555 7.7657 118.3143 54.6440 34.9970 175.2851 52 S 4.4693 9.2639 120.6263 57.6930 63.5090 173.5456 53 G 4.2815 6.6621 104.2696 46.8377 0.0000 171.0010 54 T 5.1971 8.0312 115.2855 61.9558 72.4481 173.4744 55 A 5.1790 8.1932 124.4021 51.1687 23.6694 174.7328 56 E 4.8476 9.1084 117.7068 54.5627 33.6096 175.7783 57 V 4.0725 8.6574 125.4608 63.5295 31.5051 175.5026 58 Q 4.4582 9.2949 127.4179 57.3666 30.0297 176.0235 59 K 4.6852 7.7335 118.1525 54.9266 36.0631 174.6421 60 L 5.2896 8.3498 126.8607 53.5195 45.1762 175.1604 61 Q 4.6614 9.1520 123.2061 54.2637 32.3739 173.8502 62 W 5.6883 8.2807 120.1039 55.3122 32.1653 175.0709 63 E 4.6704 9.8489 119.3099 57.0840 33.3393 175.3286 64 E 3.9358 10.0561 125.6500 58.5771 26.7949 174.2148 65 G 3.3058 8.0072 102.7460 45.8117 0.0000 170.8113 66 R 5.0441 7.6089 117.0419 54.2830 34.2129 174.2712 67 T 5.4315 9.1558 115.0218 60.5020 71.0805 172.3241 68 I 5.0855 8.8604 128.2507 59.1867 41.1199 174.0085 69 I 5.0235 9.3545 122.8319 59.4207 41.1408 174.5483 70 T 5.1339 8.9380 120.6375 62.1013 71.0925 172.7483 71 Y 5.2441 8.5444 124.5559 54.9393 42.1118 174.4777 72 K 4.7984 8.9017 122.5282 54.6827 34.0400 175.0849 73 L 4.8620 9.3956 131.8453 55.4914 41.8791 176.5825 74 T 4.5322 8.7187 117.4112 62.2365 69.8234 174.8318 75 S 4.7050 7.5088 115.0683 58.0501 65.5147 175.2303 76 L 5.0113 8.6270 120.8726 54.4364 43.9620 174.0862 77 H 4.3257 8.8597 124.5567 57.0766 29.3076 178.4112 78 S 4.3641 9.0464 109.2280 57.3944 61.5050 175.0580 79 V 3.7862 7.3001 118.9205 60.7589 30.6873 176.5636 80 N 4.3249 8.4076 124.3410 54.4386 39.5964 174.7599 81 L 4.0051 8.3952 120.6633 55.3951 41.7667 174.7007 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 2 G 8.34 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *4 P 0.00 4.08 0.00 2.12 2.05 0.00 3.72 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.95 0.00 5 V 7.83 4.54 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.52 0.00 0.00 0.57 0.00 0.00 6 E 8.62 4.29 0.00 1.82 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.11 0.00 7 F 8.35 5.31 0.00 2.97 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.66 5.06 0.00 1.44 2.38 0.00 0.00 6.94 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.69 4.49 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 10 L 7.52 4.97 0.00 1.46 1.53 0.91 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 11 I 8.64 4.19 1.55 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.44 0.40 0.00 0.00 12 V 8.44 4.68 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 0.89 0.00 0.00 13 T 8.59 4.37 4.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 14 K 7.93 4.54 0.00 1.82 1.87 0.00 2.05 0.00 0.00 1.92 0.00 0.00 2.87 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.54 1.35 7.81 15 G 8.89 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 K 7.44 4.48 0.00 1.73 1.92 0.00 1.63 0.00 0.00 1.78 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.39 7.81 17 E 7.89 4.58 0.00 2.11 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.03 0.00 18 V 8.89 4.64 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.97 0.00 0.00 19 R 8.84 4.50 0.00 1.49 1.53 0.00 3.05 0.00 0.00 3.27 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.58 0.00 20 I 7.92 4.24 1.80 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.53 0.85 0.00 0.00 21 D 7.07 4.26 0.00 2.46 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 E 8.55 4.07 0.00 2.09 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.20 0.00 23 N 7.88 5.00 0.00 2.62 2.85 0.00 0.00 6.70 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 I 7.19 4.70 1.72 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.54 0.83 0.00 0.00 25 F 8.89 5.24 0.00 1.69 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 T 9.18 5.13 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 27 L 9.26 5.07 0.00 1.90 1.57 0.97 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 28 E 8.97 5.07 0.00 2.05 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.37 0.00 29 K 10.00 4.80 0.00 1.84 1.73 0.00 1.80 0.00 0.00 1.64 0.00 0.00 2.86 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.74 7.81 30 D 8.64 4.69 0.00 2.65 2.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 G 8.93 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 Y 7.38 3.89 0.00 2.36 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 R 8.58 5.02 0.00 1.93 1.79 0.00 3.17 0.00 0.00 3.22 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.56 0.00 34 V 9.19 4.75 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 1.48 0.00 0.00 35 Y 8.71 5.07 0.00 2.93 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 P 0.00 4.40 0.00 2.09 2.06 0.00 3.88 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.09 0.00 *38 E 8.55 4.26 0.00 1.94 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.41 0.00 39 I 7.51 4.54 1.89 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.72 0.92 0.00 0.00 40 P 0.00 5.27 0.00 2.08 2.22 0.00 3.41 0.00 0.00 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.85 0.00 *42 D 8.43 4.64 0.00 2.69 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 V 8.46 4.95 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.89 0.00 0.00 44 R 9.04 4.81 0.00 1.75 2.02 0.00 2.69 0.00 0.00 3.19 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.56 0.00 45 K 8.84 4.08 0.00 1.86 1.85 0.00 1.66 0.00 0.00 1.85 0.00 0.00 3.05 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.51 1.49 7.81 46 T 7.39 4.67 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 47 K 8.29 3.91 0.00 1.17 0.78 0.00 1.48 0.00 0.00 1.56 0.00 0.00 2.85 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.15 1.26 7.81 48 F 7.64 4.69 0.00 3.07 2.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *50 E 8.68 4.33 0.00 1.98 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.28 0.00 51 K 7.77 4.46 0.00 1.56 1.32 0.00 1.79 0.00 0.00 1.25 0.00 0.00 2.86 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.16 1.30 7.81 52 S 9.26 4.47 0.00 3.87 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 G 6.66 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 T 8.03 5.20 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 55 A 8.19 5.18 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 E 9.11 4.85 0.00 1.94 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.27 0.00 57 V 8.66 4.07 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 0.88 0.00 0.00 58 Q 9.29 4.46 0.00 1.93 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 6.39 0.00 0.00 0.00 0.00 0.00 2.37 2.44 0.00 59 K 7.73 4.69 0.00 1.78 1.58 0.00 1.65 0.00 0.00 1.73 0.00 0.00 2.76 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.40 1.42 7.81 60 L 8.35 5.29 0.00 1.67 1.44 1.29 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 61 Q 9.15 4.66 0.00 2.19 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.53 0.00 0.00 0.00 0.00 0.00 2.39 2.40 0.00 62 W 8.28 5.69 0.00 3.21 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 E 9.85 4.67 0.00 2.07 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.25 0.00 64 E 10.06 3.94 0.00 2.16 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.35 0.00 65 G 8.01 3.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 R 7.61 5.04 0.00 1.89 1.91 0.00 3.05 0.00 0.00 3.10 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.69 0.00 67 T 9.16 5.43 4.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 68 I 8.86 5.09 1.94 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.52 1.00 0.00 0.00 69 I 9.35 5.02 1.81 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.26 0.75 0.00 0.00 70 T 8.94 5.13 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 71 Y 8.54 5.24 0.00 3.06 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 K 8.90 4.80 0.00 1.87 1.79 0.00 1.64 0.00 0.00 1.61 0.00 0.00 2.83 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.41 1.38 7.81 73 L 9.40 4.86 0.00 2.08 1.87 1.08 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 74 T 8.72 4.53 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 75 S 7.51 4.70 0.00 3.89 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 L 8.63 5.01 0.00 1.54 1.63 0.98 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 77 H 8.86 4.33 0.00 3.14 2.92 0.00 5.94 0.00 0.00 0.00 0.00 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 S 9.05 4.36 0.00 3.93 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 V 7.30 3.79 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.94 0.00 0.00 80 N 8.41 4.32 0.00 2.69 2.77 0.00 0.00 7.26 7.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 L 8.40 4.01 0.00 1.84 1.64 0.93 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.