NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 69 K 4.2743 8.4145 122.1404 53.1008 33.3201 178.9122 70 I 4.6551 7.8256 125.2934 61.1242 37.8954 171.3960 71 L 4.7108 8.1588 126.8813 53.5666 45.1667 171.3573 72 T 4.9957 7.3991 108.0125 61.8110 73.0113 168.7609 73 G 4.0828 8.1030 109.1066 49.0442 0.0000 172.1078 74 T 5.0030 8.0957 117.0636 59.9466 70.5851 173.5825 75 V 3.7810 8.7582 129.4503 62.4137 32.1442 174.3700 76 V 3.6330 8.9538 125.6983 62.1847 32.1424 173.8604 77 S 4.6601 7.7604 124.8426 56.6290 63.1453 177.3399 78 T 3.7975 8.5076 121.2306 63.4324 68.5438 172.6709 79 K 4.0861 8.1400 128.2358 55.7402 32.0327 180.3616 80 M 5.1353 9.0435 135.0000 58.7424 32.9344 173.1539 *81 H 3.9631 7.2047 119.1608 55.3303 27.1377 176.5690 82 R 3.7992 8.5643 128.2967 55.0865 25.6672 175.7538 83 T 4.8436 7.1653 118.8915 61.3006 72.2580 175.1386 84 I 3.9473 7.1936 127.6380 60.6725 36.5478 178.7805 85 V 4.0797 7.5849 120.0877 61.9997 32.9476 179.8934 86 I 3.2175 7.0257 114.4294 61.5295 33.2400 179.0412 87 R 4.6359 9.0644 131.1262 54.1217 30.6491 173.6138 88 R 4.6758 7.8110 122.3060 54.5276 31.0192 173.0279 89 A 4.6371 8.0612 121.5147 50.9964 18.6857 175.2302 *90 Y 4.0726 7.6283 123.4311 57.2784 37.6858 179.4106 91 L 4.3315 7.9516 117.2631 56.4313 42.3852 172.7813 *92 H 4.7065 8.5258 124.3153 53.8136 28.9042 172.3439 *93 Y 4.4263 7.8890 116.5668 55.2540 39.4202 180.8671 94 I 3.5517 7.8587 122.0062 58.7864 34.7222 172.4357 95 P 4.2920 0.0000 0.0000 64.6365 30.5796 172.3100 96 K 4.4596 7.9447 133.2229 55.6233 32.4462 180.7883 *97 Y 3.4125 9.6146 130.8144 57.0412 35.2514 168.3881 98 N 4.4336 9.8457 121.5045 54.0717 37.6399 178.5770 99 R 4.0076 8.0514 119.6939 61.0371 29.5073 182.6560 *100 Y 4.2336 7.8309 121.8863 57.3000 37.2085 178.6695 101 E 4.9112 8.1486 123.2418 55.0113 32.3485 174.5154 102 K 4.3656 7.9652 125.3734 54.9027 31.1633 178.8129 103 R 4.2911 7.7207 124.3612 58.2186 31.1745 179.8201 *104 H 4.4521 8.3290 112.0177 56.6753 30.7872 173.4940 105 K 4.6413 8.3832 130.8709 53.5791 34.0969 172.6800 106 N 5.2610 8.7862 123.9207 51.7475 40.0324 174.6872 107 V 4.6597 8.2081 123.0584 59.3488 36.2280 172.7037 108 P 4.9661 0.0000 0.0000 62.5933 32.2219 177.7965 109 V 4.4835 8.8290 124.8061 61.4959 32.7139 178.7213 *110 H 4.3508 8.8857 121.6714 56.8896 30.6456 172.1667 111 V 3.6175 7.2864 119.5834 59.8211 32.2196 171.4479 112 S 6.0487 7.0145 135.0000 59.4369 62.3778 176.0146 113 P 5.0620 0.0000 0.0000 61.9034 34.5679 176.4254 114 A 4.7109 8.0547 121.3868 55.6015 19.9430 174.9870 *115 F 3.5200 9.6847 118.8485 57.9737 34.5758 171.7405 116 R 4.4190 7.3994 125.5440 56.4064 33.6232 171.6254 117 V 4.5504 8.3412 113.4209 61.9037 35.3832 170.0480 118 Q 4.6928 8.3118 117.0883 55.0109 30.8174 171.3867 119 V 3.7394 8.0183 111.9701 63.1045 32.6533 174.9081 120 G 3.7626 8.6207 112.1561 46.9053 0.0000 170.8594 121 D 4.3447 8.7386 125.2284 53.0773 39.7638 169.1042 122 I 5.5881 8.0517 121.8510 58.3531 38.8987 175.7844 123 V 4.5493 8.4534 128.0935 59.8063 34.8135 173.0148 124 T 4.2647 9.1539 116.5682 62.8376 67.8795 173.5807 125 V 3.4877 8.0886 124.3921 60.1652 31.7648 174.6926 126 G 3.8571 9.7383 113.4152 46.8018 0.0000 176.0159 127 Q 3.3042 7.9185 124.2109 56.2767 24.1875 173.3272 128 C 4.5376 8.0873 124.5092 56.8988 29.0807 172.9115 129 R 4.2484 9.0311 117.6274 58.4222 29.2723 173.6905 130 P 4.3193 0.0000 0.0000 63.0400 28.0133 174.3381 131 I 3.9473 7.7193 121.7527 62.4385 36.4470 178.8677 132 S 4.4859 8.2067 110.9823 59.4156 66.6326 182.5468 133 K 4.9023 8.3873 128.0736 56.8497 27.8415 172.5125 134 T 3.4918 7.9300 116.9067 61.2811 65.0940 174.8334 135 V 4.4568 8.0942 129.0696 60.1421 33.9066 176.7515 136 R 4.2472 8.1909 121.3837 54.7974 27.4998 179.5061 *137 F 4.9308 7.2047 118.7227 57.4055 41.8169 176.5163 138 N 4.7162 8.4087 126.9472 52.4254 39.4525 172.1833 139 V 4.0542 8.2305 120.2639 62.9309 32.1435 177.0107 140 V 3.6023 9.1636 128.7353 61.1193 31.3090 173.5496 141 K 4.7953 8.4328 121.3182 54.1919 37.2431 179.9448 142 V 4.1782 8.4859 123.1204 61.7074 30.6674 177.6729 143 S 4.3814 8.7978 126.0765 60.1651 62.8619 172.2441 144 A 4.8506 8.1237 120.8544 50.0432 21.2662 177.0754 145 A 4.0365 8.2565 122.0988 53.0405 19.1056 176.4861 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 69 K 8.41 4.27 0.00 1.79 0.91 0.00 1.92 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 70 I 7.83 4.66 1.87 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 1.27 0.79 0.91 0.00 0.00 71 L 8.16 4.71 0.00 1.57 1.44 0.92 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 72 T 7.40 5.00 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 73 G 8.10 4.08 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 T 8.10 5.00 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 75 V 8.76 3.78 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 0.61 0.00 0.00 0.93 0.00 0.00 76 V 8.95 3.63 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 0.88 0.00 0.00 0.93 0.00 0.00 77 S 7.76 4.66 0.00 3.61 3.77 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 78 T 8.51 3.80 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 79 K 8.14 4.09 0.00 1.77 1.67 0.00 1.91 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.64 0.00 0.00 0.00 0.00 1.36 1.00 7.81 80 M 9.04 5.14 0.00 2.00 2.04 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 1.84 0.00 *81 H 7.20 3.96 0.00 2.95 2.90 0.00 7.28 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 R 8.56 3.80 0.00 2.00 1.91 0.00 3.33 0.00 0.00 3.26 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.18 0.00 83 T 7.17 4.84 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 84 I 7.19 3.95 1.87 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 1.27 0.54 0.91 0.00 0.00 85 V 7.58 4.08 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 0.85 0.00 0.00 0.93 0.00 0.00 86 I 7.03 3.22 1.87 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 1.27 0.47 0.91 0.00 0.00 87 R 9.06 4.64 0.00 1.67 1.83 0.00 3.22 0.00 0.00 3.20 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.41 0.00 88 R 7.81 4.68 0.00 1.82 1.73 0.00 3.18 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.44 0.00 89 A 8.06 4.64 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *90 Y 7.63 4.07 0.00 2.34 2.17 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 91 L 7.95 4.33 0.00 1.61 1.45 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 *92 H 8.53 4.71 0.00 2.92 2.88 0.00 7.14 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 *93 Y 7.89 4.43 0.00 2.21 2.13 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 0.00 0.00 0.00 0.00 94 I 7.86 3.55 1.87 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 1.27 0.95 0.91 0.00 0.00 95 P 0.00 4.29 0.00 2.08 1.77 0.00 3.75 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 1.89 1.57 0.00 96 K 7.94 4.46 0.00 1.78 1.66 0.00 1.93 0.00 0.00 1.74 0.00 0.00 2.98 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.36 1.07 7.81 *97 Y 9.61 3.41 0.00 2.47 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 0.00 0.00 0.00 98 N 9.85 4.43 0.00 2.82 2.96 0.00 0.00 6.91 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 R 8.05 4.01 0.00 1.82 1.88 0.00 3.23 0.00 0.00 3.26 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.21 0.00 *100 Y 7.83 4.23 0.00 2.33 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 E 8.15 4.91 0.00 1.91 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 0.00 2.04 1.77 0.00 102 K 7.97 4.37 0.00 1.77 1.68 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.78 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.36 1.00 7.81 103 R 7.72 4.29 0.00 1.59 1.77 0.00 3.28 0.00 0.00 3.26 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.21 0.00 *104 H 8.33 4.45 0.00 2.63 2.85 0.00 7.15 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 K 8.38 4.64 0.00 1.43 1.70 0.00 1.72 0.00 0.00 1.85 0.00 0.00 2.94 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.37 0.99 7.81 106 N 8.79 5.26 0.00 2.48 2.59 0.00 0.00 6.36 7.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 V 8.21 4.66 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 0.84 0.00 0.00 0.93 0.00 0.00 108 P 0.00 4.97 0.00 1.84 1.85 0.00 3.70 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 1.88 1.58 0.00 109 V 8.83 4.48 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 0.82 0.00 0.00 0.93 0.00 0.00 *110 H 8.89 4.35 0.00 2.95 2.88 0.00 7.18 0.00 0.00 0.00 0.00 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 V 7.29 3.62 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 0.00 112 S 7.01 6.05 0.00 3.73 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 0.00 113 P 0.00 5.06 0.00 1.94 1.92 0.00 3.63 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.58 0.00 114 A 8.05 4.71 1.17 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 *115 F 9.68 3.52 0.00 2.50 2.30 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 0.00 116 R 7.40 4.42 0.00 1.76 1.71 0.00 3.17 0.00 0.00 3.26 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.04 0.00 117 V 8.34 4.55 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 0.91 0.00 0.00 0.93 0.00 0.00 118 Q 8.31 4.69 0.00 2.04 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.80 6.77 0.00 0.00 0.00 0.00 0.00 2.18 1.88 0.00 119 V 8.02 3.74 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 0.88 0.00 0.00 0.93 0.00 0.00 120 G 8.62 3.76 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 0.00 0.00 0.00 121 D 8.74 4.34 0.00 2.77 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 0.00 122 I 8.05 5.59 1.87 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 1.20 0.29 0.91 0.00 0.00 123 V 8.45 4.55 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 0.68 0.00 0.00 0.93 0.00 0.00 124 T 9.15 4.26 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 0.00 125 V 8.09 3.49 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 0.66 0.00 0.00 0.93 0.00 0.00 126 G 9.74 3.86 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 0.00 0.00 0.00 127 Q 7.92 3.30 0.00 2.14 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.95 0.00 0.00 0.00 0.00 0.00 2.25 1.96 0.00 128 C 8.09 4.54 0.00 2.73 2.78 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 0.00 0.00 0.00 0.00 129 R 9.03 4.25 0.00 1.73 1.84 0.00 3.24 0.00 0.00 3.37 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.19 0.00 130 P 0.00 4.32 0.00 2.02 2.01 0.00 3.70 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 2.01 1.64 0.00 131 I 7.72 3.95 1.87 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 1.27 1.66 0.91 0.00 0.00 132 S 8.21 4.49 0.00 3.59 3.68 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 0.00 133 K 8.39 4.90 0.00 1.81 1.79 0.00 1.93 0.00 0.00 1.74 0.00 0.00 2.79 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.34 1.05 7.81 134 T 7.93 3.49 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 0.00 135 V 8.09 4.46 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 0.75 0.00 0.00 0.93 0.00 0.00 136 R 8.19 4.25 0.00 1.83 1.79 0.00 3.31 0.00 0.00 3.26 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.19 0.00 *137 F 7.20 4.93 0.00 2.03 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 138 N 8.41 4.72 0.00 2.41 2.72 0.00 0.00 6.88 7.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 V 8.23 4.05 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 0.85 0.00 0.00 0.93 0.00 0.00 140 V 9.16 3.60 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 0.86 0.00 0.00 0.93 0.00 0.00 141 K 8.43 4.80 0.00 1.39 1.64 0.00 1.75 0.00 0.00 1.85 0.00 0.00 2.78 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.32 0.97 7.81 142 V 8.49 4.18 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 0.84 0.00 0.00 0.93 0.00 0.00 143 S 8.80 4.38 0.00 3.39 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 0.00 144 A 8.12 4.85 1.27 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 0.00 0.00 0.00 0.00 0.00 0.00 145 A 8.26 4.04 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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.