NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 V 3.9689 8.0549 114.0565 62.1987 32.8978 174.6482 10 P 3.9793 0.0000 0.0000 58.0751 34.4951 172.2849 11 P 4.5985 0.0000 0.0000 62.7149 33.6672 175.0807 12 A 4.5221 8.1553 123.0321 50.8504 20.9694 176.2480 13 L 4.5904 7.9805 119.2057 54.2291 43.6062 175.7579 14 H 5.3006 8.5202 120.4004 53.8345 31.9776 172.5888 15 L 4.5815 9.3134 127.6353 54.1551 43.1158 175.7494 16 V 4.3268 9.3654 128.7104 62.3578 32.3015 175.1943 17 D 4.6211 8.6668 128.2292 52.3761 42.2589 176.4888 18 P 4.3633 0.0000 0.0000 65.8398 31.5865 178.3317 19 Q 4.0374 7.8890 115.3117 58.5190 28.4724 177.6295 20 I 4.5420 7.2893 118.7696 59.0399 39.3895 174.7571 21 Q 4.7129 8.2151 122.3086 54.5730 33.0965 173.9339 22 L 4.5201 8.9587 124.4784 55.4130 43.9739 175.3130 23 T 5.3117 8.1520 116.0477 62.4270 72.4776 173.5868 24 I 4.8707 8.4747 124.1314 59.1752 41.4698 175.3803 25 T 3.6999 8.7702 114.4068 62.6270 68.4880 173.3902 *38 A 4.4209 8.5408 129.0673 52.0361 20.4983 175.7272 39 D 4.7073 8.1297 110.0453 54.8959 47.3148 173.1305 40 P 4.1690 0.0000 0.0000 60.5552 32.8864 174.2027 41 K 4.7416 8.2395 118.3413 55.2211 35.8524 174.6455 42 V 5.0036 8.0155 118.2168 61.6766 34.4847 174.9559 43 Y 4.9450 8.6800 122.3573 55.3090 41.8494 173.6649 44 P 4.9288 0.0000 0.0000 63.0897 33.3017 174.6577 45 I 5.0020 8.0824 119.4815 59.5718 40.5859 174.9911 46 I 5.0128 8.8022 126.1932 59.4954 40.3237 174.3362 47 L 5.2338 8.8358 126.3550 52.5189 44.3571 177.4747 48 R 4.6623 8.4160 124.6782 54.8128 30.5551 176.3442 49 L 3.7863 8.1571 118.4805 57.2740 40.1789 177.0044 50 G 4.0491 9.0613 110.9889 47.3100 0.0000 173.9278 51 S 4.8228 7.8733 114.1033 55.8360 65.0929 173.5293 52 N 4.5879 8.4898 120.4755 52.3201 38.1271 175.2557 53 L 4.1922 8.3126 123.7947 54.5114 42.5293 176.6172 54 S 4.8100 8.3540 115.8146 56.3471 64.7677 172.8904 55 L 5.0531 8.1239 127.0143 53.4556 45.4117 175.0292 56 S 5.0239 8.4968 117.9381 57.2558 66.3244 172.5566 57 M 4.6149 8.8223 121.6909 54.2436 33.7078 174.6429 58 A 5.9001 8.5045 126.3508 49.6949 22.0257 175.3760 59 R 4.7459 8.4354 116.8047 54.4920 34.8589 175.1608 60 R 2.5658 8.3618 121.4771 56.2277 30.9156 176.7002 61 N 4.5603 8.5065 122.5666 52.1486 37.3429 174.0637 62 L 4.4647 7.9056 119.3617 54.0565 42.0948 176.9160 63 D 4.8450 7.8695 115.7701 52.7672 40.6621 174.8190 64 S 4.5880 7.4738 113.2361 58.2519 65.1488 173.1214 65 L 4.4751 8.2803 116.6600 56.5836 43.8377 174.9577 66 E 4.5094 8.1209 116.3819 55.8568 30.8154 175.5767 67 A 4.5847 7.1258 122.4244 51.4209 21.1723 176.3798 68 R 3.4108 7.7345 118.9695 51.5254 29.3774 176.7624 69 A 4.1841 8.8522 123.8022 54.7726 19.3519 176.9212 70 F 5.1429 8.0150 111.5943 56.1538 43.2996 176.1064 71 Q 4.2987 10.1578 122.5806 55.3692 27.9120 173.2504 72 S 4.8330 8.3753 116.3718 57.8858 63.3817 173.3596 73 T 4.4952 9.2545 126.4356 60.8524 69.8675 171.9644 74 P 4.5240 0.0000 0.0000 63.3432 32.0426 175.7592 75 I 4.5312 8.5132 125.0698 59.4058 39.0304 175.9994 76 V 3.7270 8.4122 126.6887 61.1069 31.4870 175.7059 77 V 4.1376 8.2242 125.6239 61.3458 31.8477 174.7763 78 Q 4.4901 8.4214 130.1972 56.0567 29.3294 175.5102 79 M 4.5845 7.9335 112.7348 55.1706 31.9078 175.3250 80 T 4.6927 9.3832 117.8435 61.6941 71.8647 173.2116 81 K 4.7083 8.6072 126.4419 55.8062 33.1944 175.7776 82 L 4.5324 8.8250 127.6693 53.9470 42.7390 176.0853 83 A 4.3580 8.8880 125.2634 53.8220 20.3399 177.0511 84 T 4.5544 7.5675 109.8780 60.4666 69.0501 175.1783 85 T 4.0783 8.2367 120.4709 63.5775 67.7642 175.7312 86 E 4.0691 8.3637 121.5090 59.0546 29.7924 177.3356 87 E 4.1394 7.6795 117.1949 58.0955 29.7765 177.2771 88 L 4.0864 7.1529 118.5886 53.5093 42.2588 175.0331 89 P 4.6568 0.0000 0.0000 62.1414 32.2466 176.7103 90 D 4.5996 8.8057 119.4377 56.8240 40.9168 176.9770 91 E 4.7131 8.0728 115.9903 53.9777 32.6951 174.8522 92 F 4.9619 7.3243 116.6080 57.2188 39.8107 172.9857 93 V 4.3563 7.9116 113.2640 59.7246 33.9086 175.0589 94 V 4.6930 8.3733 124.5941 61.3871 33.5204 175.6181 95 V 4.0446 9.3529 130.2192 61.7258 31.4605 173.9655 96 T 4.2614 8.3210 122.3423 63.4455 68.5454 174.2057 97 A 4.3282 8.4008 130.5627 50.1531 18.0420 177.6613 98 K 4.0681 8.2786 119.0922 56.9417 32.1187 177.3340 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 9 V 8.05 3.97 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 0.90 0.00 0.00 0.93 0.00 0.00 10 P 0.00 3.98 0.00 2.18 2.16 0.00 3.67 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.13 0.00 11 P 0.00 4.60 0.00 2.16 2.24 0.00 3.49 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 2.07 0.00 12 A 8.16 4.52 1.16 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 0.00 0.00 0.00 0.00 0.00 0.00 13 L 7.98 4.59 0.00 1.53 1.51 0.89 0.94 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 14 H 8.52 5.30 0.00 3.02 3.15 0.00 5.61 0.00 0.00 0.00 0.00 6.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 L 9.31 4.58 0.00 1.56 1.51 0.92 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 16 V 9.37 4.33 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 0.94 0.00 0.00 17 D 8.67 4.62 0.00 2.91 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.36 0.00 2.04 2.11 0.00 3.72 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.07 0.00 19 Q 7.89 4.04 0.00 2.16 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.68 0.00 0.00 0.00 0.00 0.00 2.38 2.45 0.00 20 I 7.29 4.54 1.89 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.69 0.93 0.00 0.00 21 Q 8.22 4.71 0.00 1.92 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 7.03 0.00 0.00 0.00 0.00 0.00 2.31 2.58 0.00 22 L 8.96 4.52 0.00 1.85 1.66 0.95 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 23 T 8.15 5.31 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 1.27 0.00 0.00 24 I 8.47 4.87 1.99 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.13 0.96 0.00 0.00 25 T 8.77 3.70 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 1.23 0.00 0.00 *38 A 8.54 4.42 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 D 8.13 4.71 0.00 2.60 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 40 P 0.00 4.17 0.00 2.17 1.99 0.00 3.60 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.14 0.00 41 K 8.24 4.74 0.00 1.52 1.80 0.00 1.41 0.00 0.00 1.68 0.00 0.00 2.86 0.00 0.00 3.22 0.00 0.00 0.00 0.00 0.56 0.97 7.81 42 V 8.02 5.00 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 1.02 0.00 0.00 0.91 0.00 0.00 43 Y 8.68 4.95 0.00 2.98 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 44 P 0.00 4.93 0.00 2.15 2.25 0.00 3.86 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.11 0.00 45 I 8.08 5.00 1.91 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 1.30 1.08 0.95 0.00 0.00 46 I 8.80 5.01 1.96 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.77 0.87 0.00 0.00 47 L 8.84 5.23 0.00 1.62 1.57 0.93 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 48 R 8.42 4.66 0.00 1.78 1.91 0.00 3.18 0.00 0.00 3.23 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 49 L 8.16 3.79 0.00 1.83 1.75 1.03 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 50 G 9.06 4.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 S 7.87 4.82 0.00 3.97 3.85 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 52 N 8.49 4.59 0.00 2.73 2.82 0.00 0.00 7.01 7.85 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 53 L 8.31 4.19 0.00 1.61 1.59 0.92 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 54 S 8.35 4.81 0.00 3.79 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 L 8.12 5.05 0.00 1.76 1.43 0.93 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 56 S 8.50 5.02 0.00 3.87 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 57 M 8.82 4.61 0.00 2.20 1.97 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.54 0.00 58 A 8.50 5.90 1.31 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 59 R 8.44 4.75 0.00 1.71 1.73 0.00 3.15 0.00 0.00 3.34 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.70 0.00 60 R 8.36 2.57 0.00 1.41 1.48 0.00 3.16 0.00 0.00 2.66 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.35 0.00 61 N 8.51 4.56 0.00 2.66 2.68 0.00 0.00 7.15 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 62 L 7.91 4.46 0.00 1.61 1.61 0.87 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 63 D 7.87 4.84 0.00 2.69 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 64 S 7.47 4.59 0.00 3.79 4.04 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 65 L 8.28 4.48 0.00 1.77 1.68 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 66 E 8.12 4.51 0.00 2.01 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 2.20 2.36 0.00 67 A 7.13 4.58 1.23 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 0.00 0.00 0.00 68 R 7.73 3.41 0.00 2.04 2.13 0.00 3.19 0.00 0.00 3.38 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.70 0.00 69 A 8.85 4.18 1.61 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 70 F 8.01 5.14 0.00 2.79 2.94 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 71 Q 10.16 4.30 0.00 2.14 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.95 0.00 0.00 0.00 0.00 0.00 2.37 2.44 0.00 72 S 8.38 4.83 0.00 3.92 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 73 T 9.25 4.50 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 74 P 0.00 4.52 0.00 1.93 2.03 0.00 3.66 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.16 0.00 75 I 8.51 4.53 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.75 0.92 0.00 0.00 76 V 8.41 3.73 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 77 V 8.22 4.14 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 0.83 0.00 0.00 0.98 0.00 0.00 78 Q 8.42 4.49 0.00 2.07 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.62 0.00 0.00 0.00 0.00 0.00 2.32 2.33 0.00 79 M 7.93 4.58 0.00 2.05 2.08 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.41 0.00 80 T 9.38 4.69 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 1.21 0.00 0.00 81 K 8.61 4.71 0.00 1.86 1.72 0.00 1.76 0.00 0.00 1.65 0.00 0.00 2.86 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.25 1.45 7.81 82 L 8.83 4.53 0.00 1.56 1.51 0.86 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 83 A 8.89 4.36 1.25 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 0.00 0.00 0.00 84 T 7.57 4.55 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 1.24 0.00 0.00 85 T 8.24 4.08 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 1.23 0.00 0.00 86 E 8.36 4.07 0.00 1.94 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 2.28 0.00 87 E 7.68 4.14 0.00 2.00 1.95 0.00 0.00 0.00 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 2.26 0.00 88 L 7.15 4.09 0.00 1.73 1.30 0.75 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 89 P 0.00 4.66 0.00 2.52 2.08 0.00 3.46 0.00 0.00 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.10 0.00 90 D 8.81 4.60 0.00 2.70 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 91 E 8.07 4.71 0.00 2.01 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 0.00 2.23 2.29 0.00 92 F 7.32 4.96 0.00 3.14 3.17 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 93 V 7.91 4.36 2.04 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 0.42 0.00 0.00 1.07 0.00 0.00 94 V 8.37 4.69 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 0.90 0.00 0.00 1.20 0.00 0.00 95 V 9.35 4.04 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 0.91 0.00 0.00 0.96 0.00 0.00 96 T 8.32 4.26 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 1.22 0.00 0.00 97 A 8.40 4.33 1.31 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 98 K 8.28 4.07 0.00 1.74 1.75 0.00 1.89 0.00 0.00 1.74 0.00 0.00 3.11 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.45 1.50 7.81 * Residues marked with a * may have inaccurate shift predictions.