NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 A 4.2317 8.2493 123.4981 52.3576 19.4716 176.3232 5 S 4.6195 8.9072 106.2844 58.8756 64.9699 172.0547 6 A 4.7283 7.6909 120.6786 53.3244 22.4236 178.8136 7 S 4.1668 8.0743 108.8419 61.0871 62.8796 176.0424 8 Y 3.9375 8.3661 121.1075 60.8997 38.3432 176.9680 9 Y 4.3734 8.0345 113.6810 58.7661 38.0917 175.5547 10 E 4.5202 7.9954 118.8959 55.8224 29.8913 175.5391 11 Q 4.3688 7.0625 116.8117 53.8611 31.8942 175.1065 12 Y 4.2738 7.8096 118.2673 57.9841 38.8196 174.9097 13 H 4.8878 8.2659 119.6223 53.3122 32.3416 174.4685 14 S 4.3785 8.4713 117.5684 57.6161 65.1180 174.9876 15 L 3.7593 8.4239 123.8927 58.5795 41.6360 178.9596 16 N 4.5878 8.1273 116.1961 55.9554 37.2946 176.8080 17 E 4.0461 8.0384 121.0792 59.4597 29.5235 179.4161 18 I 3.8553 7.9862 119.7978 64.5479 36.9745 178.1181 19 Y 4.4028 8.1861 118.0111 61.2356 37.7813 178.7951 20 S 4.3156 8.4684 115.0530 60.8583 63.2077 176.3125 21 W 4.1811 8.7054 132.8128 60.3051 30.5437 177.9322 22 I 3.4363 8.3672 120.0795 64.3111 36.5758 178.2599 23 E 3.8400 7.9546 119.4146 59.2630 29.2543 178.8975 24 F 4.0091 8.1234 120.5763 61.5649 39.3184 177.0565 25 I 3.0685 7.6237 118.3215 64.0817 37.3610 178.0579 26 T 3.7557 7.1510 115.5841 66.3539 68.3162 176.2802 27 E 4.0278 7.8109 119.5562 58.7215 29.6556 178.7241 28 R 3.7921 7.5388 118.1037 57.9623 31.5151 176.0159 29 H 5.4211 7.8313 114.3372 52.6434 29.1901 172.7091 30 P 4.2689 0.0000 0.0000 65.3317 32.3064 177.9411 31 D 4.5255 8.3176 118.8222 56.1803 39.1854 177.7554 32 M 4.8033 7.8979 116.8203 53.7356 35.3233 175.6773 33 L 5.8250 7.8639 117.2822 52.4022 44.6640 176.4924 34 T 4.5619 8.1324 117.9445 61.5077 72.3322 172.8899 35 K 4.5654 8.7558 128.4934 56.2175 33.1905 175.8029 36 I 4.5835 9.0251 128.6412 59.7047 40.1711 174.1696 37 H 5.2174 9.2245 128.0795 55.8681 29.7637 174.5289 38 I 4.2931 9.3087 119.7844 60.1503 38.7926 176.5842 39 G 3.9159 6.5277 108.9946 46.4019 0.0000 171.1862 40 S 5.0188 7.9741 114.7443 56.5884 67.0058 174.0010 41 S 4.5270 9.1270 118.9277 57.4481 63.9123 174.9263 42 F 4.0467 8.9896 122.4360 61.5803 38.8363 175.6602 43 E 4.0230 8.2518 115.9835 56.6724 29.5526 177.0987 44 K 4.0803 8.1104 117.9898 56.2424 30.4735 176.1471 45 Y 4.4905 7.6304 117.3067 57.3524 38.9755 173.6193 46 P 4.7238 0.0000 0.0000 62.5799 32.8945 175.3956 47 L 4.6113 8.2673 122.4294 53.5067 43.4861 174.8924 48 Y 5.5023 8.6579 121.6055 56.2047 40.7267 175.3466 49 V 4.5144 9.0552 123.4438 61.1418 34.5004 174.1962 50 L 5.1682 8.4924 127.2794 52.8669 43.2565 176.0077 51 K 4.1637 8.9019 127.1031 56.1959 33.3631 175.5729 52 V 4.8689 8.4334 127.4309 61.3915 32.7510 174.7640 53 S 4.7609 9.1751 123.4879 56.4215 66.0501 174.3691 54 G 3.7063 8.5736 111.1139 45.3349 0.0000 174.7087 55 K 3.7867 8.3629 118.3650 57.6594 32.7773 177.6660 56 E 3.9240 7.5410 119.4840 56.2687 29.8254 177.1039 *567 Q 4.7670 8.5359 121.2116 56.3992 29.1797 175.0376 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 4 A 8.25 4.23 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 5 S 8.91 4.62 0.00 4.16 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 6 A 7.69 4.73 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 7 S 8.07 4.17 0.00 3.90 3.93 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 8 Y 8.37 3.94 0.00 2.98 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 9 Y 8.03 4.37 0.00 3.22 2.98 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.00 4.52 0.00 1.90 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 2.25 2.28 0.00 11 Q 7.06 4.37 0.00 1.42 1.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.24 6.88 0.00 0.00 0.00 0.00 0.00 2.10 2.27 0.00 12 Y 7.81 4.27 0.00 2.89 2.72 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 13 H 8.27 4.89 0.00 2.94 3.02 0.00 5.70 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 S 8.47 4.38 0.00 4.04 3.99 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 15 L 8.42 3.76 0.00 1.63 1.62 0.44 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 16 N 8.13 4.59 0.00 3.16 3.15 0.00 0.00 6.21 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 17 E 8.04 4.05 0.00 2.18 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 0.00 2.39 2.40 0.00 18 I 7.99 3.86 1.88 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.68 0.90 0.00 0.00 19 Y 8.19 4.40 0.00 3.29 3.07 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 0.00 0.00 0.00 20 S 8.47 4.32 0.00 4.15 4.22 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.71 4.18 0.00 3.50 3.51 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.37 3.44 2.20 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.45 0.72 0.00 0.00 23 E 7.95 3.84 0.00 2.07 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 0.00 2.56 2.47 0.00 24 F 8.12 4.01 0.00 2.93 3.07 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 0.00 0.00 0.00 25 I 7.62 3.07 0.56 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.83 -0.01 0.00 0.00 26 T 7.15 3.76 4.34 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 1.08 0.00 0.00 27 E 7.81 4.03 0.00 1.90 1.86 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 2.26 2.21 0.00 28 R 7.54 3.79 0.00 1.00 1.26 0.00 3.00 0.00 0.00 2.61 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 1.29 0.00 29 H 7.83 5.42 0.00 3.02 3.06 0.00 5.68 0.00 0.00 0.00 0.00 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 P 0.00 4.27 0.00 2.12 2.12 0.00 3.71 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.89 0.00 31 D 8.32 4.53 0.00 2.82 2.97 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 32 M 7.90 4.80 0.00 2.05 2.04 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.33 0.00 33 L 7.86 5.83 0.00 1.43 1.48 0.86 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 34 T 8.13 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 1.21 0.00 0.00 35 K 8.76 4.57 0.00 1.61 1.60 0.00 0.61 0.00 0.00 1.23 0.00 0.00 2.60 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.20 1.10 7.81 36 I 9.03 4.58 1.96 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 1.16 0.87 0.98 0.00 0.00 37 H 9.22 5.22 0.00 3.42 3.34 0.00 5.69 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 I 9.31 4.29 1.89 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 1.28 0.79 0.96 0.00 0.00 39 G 6.53 3.92 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 0.00 0.00 0.00 40 S 7.97 5.02 0.00 3.79 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 S 9.13 4.53 0.00 4.10 4.16 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 42 F 8.99 4.05 0.00 3.02 3.20 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 0.00 0.00 0.00 0.00 43 E 8.25 4.02 0.00 2.13 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 2.39 2.62 0.00 44 K 8.11 4.08 0.00 1.66 2.00 0.00 1.62 0.00 0.00 1.61 0.00 0.00 3.04 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.28 1.34 7.81 45 Y 7.63 4.49 0.00 3.06 2.96 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 46 P 0.00 4.72 0.00 1.16 1.90 0.00 3.73 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.83 0.00 47 L 8.27 4.61 0.00 1.60 1.60 0.96 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 48 Y 8.66 5.50 0.00 2.99 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 49 V 9.06 4.51 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 1.03 0.00 0.00 0.99 0.00 0.00 50 L 8.49 5.17 0.00 1.64 1.62 0.90 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 51 K 8.90 4.16 0.00 1.87 1.69 0.00 1.60 0.00 0.00 1.58 0.00 0.00 2.79 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.44 1.40 7.81 52 V 8.43 4.87 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 0.87 0.00 0.00 0.96 0.00 0.00 53 S 9.18 4.76 0.00 3.73 3.66 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 54 G 8.57 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 0.00 0.00 0.00 55 K 8.36 3.79 0.00 1.75 1.86 0.00 1.74 0.00 0.00 1.69 0.00 0.00 3.11 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.43 1.44 7.81 56 E 7.54 3.92 0.00 2.06 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 2.32 2.32 0.00 *567 Q 8.54 4.77 0.00 2.06 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.86 6.65 0.00 0.00 0.00 0.00 0.00 2.45 2.26 0.00 * Residues marked with a * may have inaccurate shift predictions.