NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.5508 8.1776 117.1016 57.2370 63.8632 174.6028 2 P 4.3048 0.0000 0.0000 63.4591 31.5661 174.7674 3 Y 4.6498 7.2708 114.1176 55.9420 42.1406 176.1577 4 S 4.8174 8.4054 117.5686 56.3566 65.2815 174.1915 5 S 4.3132 8.4719 117.9733 59.2538 63.0186 174.0427 6 D 4.8445 8.4431 121.2525 52.9972 40.2831 175.6438 7 T 4.2309 7.8532 109.5055 62.0168 69.6900 173.6100 8 T 4.5613 8.0668 118.1519 60.9681 70.9854 172.4286 9 P 4.4888 0.0000 0.0000 62.6367 31.8360 176.3312 10 C 5.1451 8.7270 119.4228 55.1554 43.9822 173.7088 11 C 5.0808 8.0996 117.1651 55.5171 42.5849 174.3015 12 F 4.5427 8.6633 119.9798 56.7283 40.1614 174.6076 13 A 4.4339 7.5065 121.4492 51.2620 21.7074 175.3900 14 Y 5.2003 8.1147 118.7949 55.7699 40.3422 175.8616 15 I 3.8413 8.6815 125.0846 61.0549 38.7012 175.6413 16 A 4.1426 8.9773 133.8191 55.8817 18.5844 178.3309 17 R 4.1355 7.5724 112.8618 54.2487 30.4802 176.5239 18 P 2.0000 0.0000 0.0000 61.1214 31.6897 175.9783 19 L 3.9128 6.4555 123.4575 53.6591 43.0461 174.3268 20 P 4.1659 0.0000 0.0000 63.0573 31.1186 176.8793 21 R 3.3236 8.7551 123.7617 59.3326 30.3329 177.0970 22 A 4.0716 8.3502 122.4102 56.3948 18.4576 180.9941 *23 H 4.6789 8.0616 111.2539 54.5809 27.2265 176.4135 24 I 5.0698 8.2245 121.3800 60.4316 39.8824 175.5698 25 K 4.4814 9.2480 124.0054 58.2115 33.9702 175.7563 26 E 4.9307 7.9054 116.9609 56.3114 34.0865 173.4095 27 Y 5.2962 8.0825 117.1378 56.7383 40.9695 174.0408 28 F 4.4833 8.2410 113.5936 55.9697 41.6731 172.5402 29 Y 5.1079 8.5088 119.1488 57.3825 38.4898 175.7141 30 T 4.3172 8.3977 114.7300 61.6089 69.7655 174.1987 31 S 4.2239 8.8945 117.3515 58.4456 62.8990 175.5572 32 G 3.7278 8.6254 115.2061 47.7676 0.0000 174.7583 33 K 4.1310 8.0206 119.1380 58.9693 32.3666 177.1611 34 C 4.5553 7.9285 115.9255 56.7054 40.5942 174.0325 35 S 4.0626 8.4147 115.9929 60.0954 63.1654 174.1568 36 N 4.9508 7.6528 118.1942 50.4684 40.5933 173.6955 37 P 4.4502 0.0000 0.0000 62.3714 29.5971 175.1001 38 A 4.7189 8.6411 130.2432 51.2851 22.5777 175.3655 39 V 4.4793 8.4391 118.4249 61.1451 34.6812 174.6383 40 V 4.5510 7.7498 125.7853 61.0356 34.4440 173.8857 41 F 5.2113 9.0890 127.1286 55.9400 41.3929 174.9903 42 V 4.7346 8.7937 124.7638 61.8001 32.6564 175.7936 43 T 5.4284 9.1339 118.9730 60.5407 70.0089 175.6116 44 A 3.9376 8.7121 123.7441 54.7567 18.4907 178.1180 45 A 4.3970 8.0196 117.0734 51.7680 18.7072 176.9062 46 N 4.3002 8.3043 112.4679 54.8000 37.0085 174.4053 47 A 4.2745 8.0202 120.3902 52.1211 19.9201 177.7904 48 Q 4.8570 8.7140 119.9756 54.4468 30.0469 174.9603 49 V 4.2618 8.6394 125.5364 61.7007 33.2430 174.4841 50 C 5.1282 8.9591 125.4167 56.9778 41.5134 172.4643 51 A 5.0784 9.3756 123.9495 50.0895 23.1035 174.7378 52 N 3.3849 8.0653 119.0266 51.5465 39.3748 174.4669 53 P 4.1927 0.0000 0.0000 65.0348 31.5094 177.0759 54 E 4.1145 8.7568 118.2058 57.8487 30.0624 177.8508 55 K 4.0298 7.5286 119.6682 55.7763 33.6715 177.6149 56 K 3.8520 8.6238 124.7804 59.3910 32.2160 179.1676 57 W 4.0054 8.1115 116.5487 59.3711 28.0601 178.1501 58 V 2.9048 6.0267 118.4892 65.4659 30.6726 177.8000 59 R 3.8174 7.5204 117.6255 59.4566 29.9398 178.9645 60 E 4.0329 8.1137 118.0194 59.7036 29.5220 178.8736 61 Y 4.2998 8.9373 117.8828 61.2997 37.8985 178.9711 62 I 3.2207 8.3288 120.9932 64.2974 36.9348 178.0778 63 N 4.4671 7.6802 116.6422 56.5524 39.0326 176.9589 64 S 4.2811 8.2556 116.7018 61.6782 62.7786 176.4898 65 L 4.0995 7.7221 120.2309 57.4708 41.3537 177.9050 66 E 4.4827 7.5658 114.6856 56.2650 29.3636 176.1684 67 M 4.5201 7.7568 121.3530 54.9769 33.7476 176.4005 68 S 4.2740 7.7688 119.0504 56.9641 62.4028 171.3619 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 1 S 8.18 4.55 0.00 3.67 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 2 P 0.00 4.30 0.00 2.36 2.25 0.00 3.74 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 2.20 2.16 0.00 3 Y 7.27 4.65 0.00 2.87 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 4 S 8.41 4.82 0.00 3.98 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 5 S 8.47 4.31 0.00 3.89 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 6 D 8.44 4.84 0.00 2.72 2.71 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 7 T 7.85 4.23 4.27 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 1.23 0.00 0.00 8 T 8.07 4.56 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 1.24 0.00 0.00 9 P 0.00 4.49 0.00 2.30 2.31 0.00 3.65 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 2.04 2.16 0.00 10 C 8.73 5.15 0.00 3.02 2.66 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 0.00 0.00 0.00 0.00 11 C 8.10 5.08 0.00 2.83 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 12 F 8.66 4.54 0.00 2.96 3.01 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 0.00 0.00 0.00 13 A 7.51 4.43 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 14 Y 8.11 5.20 0.00 3.03 2.82 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 15 I 8.68 3.84 2.02 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.80 1.27 0.00 0.00 16 A 8.98 4.14 1.32 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 0.00 0.00 17 R 7.57 4.14 0.00 1.84 1.72 0.00 3.30 0.00 0.00 3.22 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.21 0.00 18 P 0.00 2.00 0.00 1.39 0.73 0.00 3.23 0.00 0.00 3.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.72 0.00 19 L 6.46 3.91 0.00 1.58 1.61 0.92 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 20 P 0.00 4.17 0.00 2.19 1.99 0.00 3.66 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.03 0.00 21 R 8.76 3.32 0.00 1.57 1.86 0.00 2.21 0.00 0.00 2.25 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.47 0.00 22 A 8.35 4.07 1.28 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 *23 H 8.06 4.68 0.00 2.89 3.05 0.00 7.15 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 I 8.22 5.07 1.91 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.28 1.15 0.00 0.00 25 K 9.25 4.48 0.00 1.64 1.88 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.88 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.42 1.44 7.81 26 E 7.91 4.93 0.00 1.92 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 2.34 2.26 0.00 27 Y 8.08 5.30 0.00 2.33 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 28 F 8.24 4.48 0.00 2.94 2.93 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 0.00 0.00 0.00 29 Y 8.51 5.11 0.00 3.00 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 30 T 8.40 4.32 4.31 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 1.29 0.00 0.00 31 S 8.89 4.22 0.00 3.91 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 32 G 8.63 3.73 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 0.00 0.00 0.00 0.00 0.00 0.00 33 K 8.02 4.13 0.00 1.79 1.90 0.00 1.73 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.48 1.42 7.81 34 C 7.93 4.56 0.00 3.05 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 35 S 8.41 4.06 0.00 3.99 4.03 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 0.00 0.00 0.00 0.00 36 N 7.65 4.95 0.00 2.63 2.70 0.00 0.00 6.94 8.02 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 37 P 0.00 4.45 0.00 2.15 2.07 0.00 3.77 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 2.01 1.96 0.00 38 A 8.64 4.72 1.50 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 0.00 0.00 39 V 8.44 4.48 1.90 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 0.10 0.00 0.00 0.85 0.00 0.00 40 V 7.75 4.55 0.67 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 0.60 0.00 0.00 nan 0.00 0.00 41 F 9.09 5.21 0.00 3.10 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 42 V 8.79 4.73 2.20 0.00 0.00 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 1.13 0.00 0.00 43 T 9.13 5.43 4.29 0.00 0.00 0.00 0.00 0.00 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 44 A 8.71 3.94 1.32 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 0.00 0.00 45 A 8.02 4.40 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 46 N 8.30 4.30 0.00 2.92 2.96 0.00 0.00 6.85 7.08 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 47 A 8.02 4.27 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 48 Q 8.71 4.86 0.00 2.04 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.75 0.00 0.00 0.00 0.00 0.00 2.44 2.44 0.00 49 V 8.64 4.26 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 1.21 0.00 0.00 1.03 0.00 0.00 50 C 8.96 5.13 0.00 3.19 3.24 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 0.00 51 A 9.38 5.08 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 52 N 8.07 3.38 0.00 1.86 2.36 0.00 0.00 6.79 7.71 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 53 P 0.00 4.19 0.00 2.11 2.10 0.00 3.37 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 1.86 2.13 0.00 54 E 8.76 4.11 0.00 1.96 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 2.27 2.26 0.00 55 K 7.53 4.03 0.00 1.48 1.44 0.00 1.80 0.00 0.00 1.58 0.00 0.00 2.98 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.39 1.64 7.81 56 K 8.62 3.85 0.00 1.87 1.85 0.00 1.59 0.00 0.00 1.86 0.00 0.00 3.09 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.53 1.58 7.81 57 W 8.11 4.01 0.00 3.04 3.05 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 58 V 6.03 2.90 1.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 -0.56 0.00 0.00 59 R 7.52 3.82 0.00 2.02 1.92 0.00 3.09 0.00 0.00 3.23 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.66 0.00 60 E 8.11 4.03 0.00 2.28 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 0.00 2.63 2.55 0.00 61 Y 8.94 4.30 0.00 3.13 3.05 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 62 I 8.33 3.22 1.81 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.40 1.11 0.43 0.00 0.00 63 N 7.68 4.47 0.00 2.68 2.97 0.00 0.00 7.31 7.48 0.00 0.00 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 8.26 4.28 0.00 4.04 3.87 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 65 L 7.72 4.10 0.00 1.95 1.92 1.28 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 66 E 7.57 4.48 0.00 2.09 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 0.00 2.48 2.72 0.00 67 M 7.76 4.52 0.00 1.97 1.99 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.84 2.47 0.00 68 S 7.77 4.27 0.00 3.66 3.64 0.00 0.00 0.00 0.00 0.00 0.00 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.