NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -3 H 4.7752 8.4444 120.3887 56.3812 30.0532 171.7054 -2 S 4.3260 7.6191 119.0480 56.6516 65.2347 171.4693 -1 H 4.6896 8.5091 121.7265 53.7018 32.4074 172.5495 *4 L 4.1001 8.4706 124.9037 54.7922 42.8939 175.3085 5 A 5.6337 8.9022 127.3367 49.3808 22.5264 174.9583 6 V 4.7441 8.2680 118.5697 61.0006 35.3204 174.4659 7 V 4.9025 8.8275 126.2699 61.0243 34.0734 174.9444 8 G 4.1157 8.3222 114.3603 45.9794 0.0000 171.6648 9 D 5.7296 8.3931 118.6894 51.8081 40.1637 175.3868 10 P 4.5361 0.0000 0.0000 65.9358 30.5481 178.3214 11 D 4.4438 7.9934 117.6435 56.9483 40.7755 178.0047 12 F 4.4395 8.6257 123.1084 61.6936 39.7435 177.9400 13 T 4.5652 8.2345 114.2519 65.5253 68.2812 179.6956 14 I 4.0077 7.5239 114.9993 64.4254 37.4052 177.9364 15 G 3.6118 8.0216 107.0035 47.0512 0.0000 174.2751 16 F 4.4186 7.8168 118.5450 57.9118 39.1915 177.4156 *18 L 4.3263 8.0041 122.9178 54.8064 43.2642 178.2055 19 A 4.2467 7.5481 117.6869 52.1893 18.2855 177.8504 20 G 3.8272 7.8244 103.4188 46.3060 0.0000 174.7970 21 I 4.1839 8.0053 122.1954 59.9175 35.8622 175.6099 22 S 4.4658 8.3655 117.8815 58.5520 64.1200 174.5013 23 D 4.7273 7.6902 122.6732 54.0461 39.8109 175.0878 24 I 4.8753 7.4458 118.0938 59.7539 41.0334 175.0424 25 Y 4.5813 9.1589 126.2006 56.0775 39.7937 174.9362 26 E 4.6904 8.7345 125.1948 56.4228 30.9510 176.4869 27 V 4.5162 8.8945 123.5569 62.1699 35.1490 173.9727 28 T 4.5616 8.6953 114.9983 62.8682 72.9304 174.0859 29 S 4.1487 9.0526 118.8582 57.7743 63.7965 175.2781 30 D 4.2392 8.9555 124.6566 57.9023 40.5050 179.1246 31 E 3.9406 8.0427 118.8947 59.1947 29.6911 178.5443 32 E 4.0217 8.3711 119.0930 58.9735 29.4490 179.3660 33 I 3.4570 7.3445 119.5829 64.3770 37.2897 178.4081 34 V 3.5246 7.4078 118.6671 65.7209 31.1764 178.0272 35 K 4.0380 8.0362 119.1830 59.3794 32.1233 178.4316 36 A 3.9188 7.8035 121.1381 55.4514 18.2219 179.8840 37 V 3.6319 7.6889 116.4144 65.9103 31.6590 178.1993 38 E 3.9460 8.0832 118.5288 59.4258 28.8034 178.9550 39 D 4.4009 8.9176 120.3738 57.4138 40.7128 179.3460 40 V 3.7478 7.8925 118.5592 64.5475 31.3712 178.0016 41 L 4.2495 7.5040 118.4317 57.1028 41.6274 178.9172 42 K 4.1817 7.7115 117.2256 57.8477 32.2752 177.8681 43 R 4.2341 6.9891 116.9512 56.1331 30.4870 176.0584 44 D 4.8824 8.5788 117.6164 53.2067 40.5623 176.1879 45 D 4.8971 8.0100 117.4458 52.2570 40.0009 175.7637 46 V 4.1919 7.6829 119.9585 61.8728 32.9204 175.2522 47 G 4.1705 8.5784 112.7869 46.9988 0.0000 173.0474 48 V 5.3681 7.6862 118.3136 60.8939 35.6807 174.2039 49 V 4.7249 7.7151 124.5761 60.2995 34.4311 174.7912 50 I 4.8496 8.5686 126.5724 59.8397 39.0046 175.0435 *52 K 4.0856 8.3219 121.8790 56.0931 33.1071 177.2105 53 Q 3.9989 8.8286 125.2409 58.3665 29.1893 176.5995 54 E 4.6111 7.7937 114.7693 56.9897 30.4097 176.4142 55 Y 4.8719 7.6323 119.3423 59.7047 40.4863 178.3240 56 L 3.9329 8.3141 122.1043 58.3500 41.8988 179.8483 57 K 3.8865 8.2228 118.2336 57.6492 31.4691 179.4739 58 K 4.2200 7.7493 115.4589 57.4942 32.3374 176.8084 59 L 4.4266 8.0732 120.7354 52.3947 42.8145 175.4699 60 P 4.3449 0.0000 0.0000 62.5219 33.0008 175.2629 61 P 4.1713 0.0000 0.0000 66.0456 31.2108 178.8040 62 V 3.5423 7.7506 116.0853 66.1225 31.4356 177.8629 63 L 3.9800 7.9410 120.3891 58.4248 41.3147 180.1378 64 R 3.8455 7.7186 119.4464 61.5086 29.6171 180.5583 65 R 4.2974 8.1728 119.6683 59.4869 29.3026 179.2159 66 E 3.9619 8.2889 119.0326 60.7326 29.7950 181.2087 67 I 4.1772 8.0207 112.8890 61.6847 37.7945 177.5039 68 D 4.2093 7.7251 122.6675 58.1047 41.1735 177.2595 69 E 3.9533 8.2338 113.5718 58.9961 29.9780 179.7322 70 K 3.9272 7.5720 119.6489 57.9159 31.1953 176.7692 71 V 3.8004 8.0562 119.6455 63.7105 32.2614 179.0680 72 E 4.8419 7.5605 112.0801 53.9023 33.1955 175.3519 73 P 4.7852 0.0000 0.0000 61.9691 33.2384 175.8279 74 T 4.3615 8.7895 118.6850 63.2027 69.3860 174.3204 75 F 4.4991 9.0834 125.8771 57.0260 40.3034 175.2531 76 V 4.5051 8.8288 122.8490 61.1045 34.1413 174.1288 77 S 4.7902 8.6669 122.9863 56.3330 64.9270 174.1353 78 V 3.7369 8.7129 125.5045 62.3412 31.9687 176.2056 79 G 4.7243 8.6727 116.0921 46.0551 0.0000 171.7276 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 -3 H 8.44 4.78 0.00 3.07 3.32 0.00 5.74 0.00 0.00 0.00 0.00 6.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -2 S 7.62 4.33 0.00 3.88 3.57 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 -1 H 8.51 4.69 0.00 3.12 3.14 0.00 5.78 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *4 L 8.47 4.10 0.00 1.59 1.62 0.90 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 5 A 8.90 5.63 1.33 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 6 V 8.27 4.74 2.00 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 0.69 0.00 0.00 0.53 0.00 0.00 7 V 8.83 4.90 2.15 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 0.84 0.00 0.00 0.89 0.00 0.00 8 G 8.32 4.12 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 9 D 8.39 5.73 0.00 2.93 2.92 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 10 P 0.00 4.54 0.00 2.34 2.44 0.00 3.94 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 1.99 0.00 11 D 7.99 4.44 0.00 2.97 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 F 8.63 4.44 0.00 3.27 3.32 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 0.00 0.00 0.00 0.00 13 T 8.23 4.57 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 14 I 7.52 4.01 1.86 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.01 0.93 0.00 0.00 15 G 8.02 3.61 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 F 7.82 4.42 0.00 3.34 3.04 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 *18 L 8.00 4.33 0.00 1.68 1.73 0.89 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 19 A 7.55 4.25 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 G 7.82 3.83 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 0.00 0.00 0.00 21 I 8.01 4.18 2.03 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.80 0.93 0.00 0.00 22 S 8.37 4.47 0.00 3.96 3.96 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 0.00 0.00 0.00 23 D 7.69 4.73 0.00 2.76 2.85 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 0.00 0.00 0.00 24 I 7.45 4.88 1.92 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.40 1.00 0.00 0.00 25 Y 9.16 4.58 0.00 2.95 2.87 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 0.00 0.00 0.00 26 E 8.73 4.69 0.00 1.94 1.93 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 2.44 2.29 0.00 27 V 8.89 4.52 2.12 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 0.83 0.00 0.00 0.98 0.00 0.00 28 T 8.70 4.56 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 1.24 0.00 0.00 29 S 9.05 4.15 0.00 3.87 3.81 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 30 D 8.96 4.24 0.00 2.70 2.68 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 E 8.04 3.94 0.00 2.00 1.91 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 2.35 2.37 0.00 32 E 8.37 4.02 0.00 2.14 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 2.32 2.32 0.00 33 I 7.34 3.46 1.75 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.57 0.41 0.00 0.00 34 V 7.41 3.52 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 0.94 0.00 0.00 0.95 0.00 0.00 35 K 8.04 4.04 0.00 1.95 1.76 0.00 1.71 0.00 0.00 1.67 0.00 0.00 3.30 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.67 1.45 7.81 36 A 7.80 3.92 1.26 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 0.00 0.00 0.00 37 V 7.69 3.63 2.16 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 1.06 0.00 0.00 0.96 0.00 0.00 38 E 8.08 3.95 0.00 2.25 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 2.30 2.46 0.00 39 D 8.92 4.40 0.00 2.68 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 40 V 7.89 3.75 1.73 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 0.81 0.00 0.00 0.89 0.00 0.00 41 L 7.50 4.25 0.00 1.85 1.80 0.97 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 42 K 7.71 4.18 0.00 1.95 1.89 0.00 1.71 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.48 1.66 7.81 43 R 6.99 4.23 0.00 2.06 2.12 0.00 3.27 0.00 0.00 3.45 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.86 0.00 44 D 8.58 4.88 0.00 2.75 2.74 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 45 D 8.01 4.90 0.00 2.74 2.77 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 46 V 7.68 4.19 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 0.77 0.00 0.00 0.96 0.00 0.00 47 G 8.58 4.17 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 48 V 7.69 5.37 2.03 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 1.23 0.00 0.00 0.90 0.00 0.00 49 V 7.72 4.72 1.77 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 -0.66 0.00 0.00 0.75 0.00 0.00 50 I 8.57 4.85 1.66 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 1.83 0.98 0.00 0.00 *52 K 8.32 4.09 0.00 0.79 1.13 0.00 1.49 0.00 0.00 1.68 0.00 0.00 2.70 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.30 0.34 7.81 53 Q 8.83 4.00 0.00 2.15 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.93 7.02 0.00 0.00 0.00 0.00 0.00 2.35 2.30 0.00 54 E 7.79 4.61 0.00 2.17 2.01 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 2.04 2.26 0.00 55 Y 7.63 4.87 0.00 3.00 2.87 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 0.00 0.00 0.00 56 L 8.31 3.93 0.00 1.74 1.69 0.98 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 57 K 8.22 3.89 0.00 1.77 1.76 0.00 1.80 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.37 1.06 7.81 58 K 7.75 4.22 0.00 1.85 1.81 0.00 1.49 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.42 7.81 59 L 8.07 4.43 0.00 1.62 1.53 0.84 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 60 P 0.00 4.34 0.00 2.23 2.17 0.00 3.68 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 2.04 2.04 0.00 61 P 0.00 4.17 0.00 2.15 2.15 0.00 3.58 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.16 0.00 62 V 7.75 3.54 2.05 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 1.06 0.00 0.00 0.91 0.00 0.00 63 L 7.94 3.98 0.00 1.84 1.62 0.87 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 64 R 7.72 3.85 0.00 1.92 1.86 0.00 3.27 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.52 0.00 65 R 8.17 4.30 0.00 2.02 2.18 0.00 2.73 0.00 0.00 3.19 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.61 0.00 66 E 8.29 3.96 0.00 2.05 1.92 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 2.26 2.20 0.00 67 I 8.02 4.18 0.89 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.31 0.67 0.00 0.00 68 D 7.73 4.21 0.00 2.77 2.91 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 69 E 8.23 3.95 0.00 2.02 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 0.00 2.24 1.90 0.00 70 K 7.57 3.93 0.00 2.25 1.88 0.00 1.85 0.00 0.00 1.89 0.00 0.00 3.17 0.00 0.00 3.36 0.00 0.00 0.00 0.00 1.50 1.78 7.81 71 V 8.06 3.80 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 0.76 0.00 0.00 0.93 0.00 0.00 72 E 7.56 4.84 0.00 1.92 1.68 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 2.07 1.80 0.00 73 P 0.00 4.79 0.00 1.83 2.07 0.00 3.86 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.86 0.00 74 T 8.79 4.36 4.23 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 1.25 0.00 0.00 75 F 9.08 4.50 0.00 2.92 3.04 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 V 8.83 4.51 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 1.04 0.00 0.00 0.93 0.00 0.00 77 S 8.67 4.79 0.00 3.90 3.89 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 78 V 8.71 3.74 2.27 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 1.10 0.00 0.00 1.21 0.00 0.00 79 G 8.67 4.72 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 * Residues marked with a * may have inaccurate shift predictions.