NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.5602 8.3349 116.7499 58.0349 64.5808 173.2909 3 S 4.1229 8.5632 118.3723 58.6350 63.8809 172.1469 4 N 5.3403 9.4192 121.4124 53.0056 41.0347 173.3264 5 Y 4.8252 9.1813 118.3760 56.2043 42.4659 174.6853 6 V 4.7004 9.1298 123.0499 61.3000 33.4799 174.7676 7 L 4.8679 9.0163 128.6254 53.7029 44.0354 175.3298 8 H 5.3802 9.0891 119.8230 54.2616 31.8742 173.9890 9 T 4.8953 8.7369 114.0186 60.7323 70.5716 175.6704 10 N 4.4101 8.8378 119.4034 55.6755 38.6603 175.9519 11 D 4.6599 8.1186 116.7275 53.2252 39.5611 177.2441 12 G 3.9001 7.8718 106.5095 46.2888 0.0000 174.2588 13 R 4.5513 8.1400 118.9380 55.3212 32.3980 175.3327 14 T 4.9518 8.3177 116.9404 61.9168 71.3036 173.8404 15 I 4.5955 8.8476 126.3340 59.4681 40.7715 174.4411 16 V 4.5404 8.4508 126.4115 61.7433 33.1206 174.2860 17 A 5.0146 9.2863 129.5238 50.1516 22.3460 174.7786 18 E 4.9337 8.6229 122.5616 57.2711 30.2945 176.3719 19 G 4.0782 9.2589 114.2103 44.6976 0.0000 171.9569 20 K 2.8397 8.0573 121.1112 54.8062 32.6364 175.0936 21 P 4.7993 0.0000 0.0000 62.6642 32.1783 175.5363 22 K 4.6126 8.6130 121.0620 55.3672 36.5895 175.1630 23 V 3.9536 8.2722 121.1881 62.9834 32.5598 174.6883 24 D 4.7189 8.5989 127.4117 52.9433 41.6487 176.6747 25 D 4.7144 8.9742 126.9111 57.0373 41.0557 177.7271 26 E 4.2551 8.9282 118.2205 57.7531 29.8365 177.3892 27 T 4.3514 7.9282 106.7547 60.4812 71.1886 173.7855 28 G 3.4861 8.3351 109.0807 45.8494 0.0000 173.9678 *30 I 4.0622 7.3569 118.0962 61.1169 39.3151 176.0630 31 S 5.3211 9.1604 122.9144 57.1256 64.7036 172.3220 32 Y 5.0354 8.5936 123.1488 56.8094 41.9279 172.8526 33 T 4.9317 8.3692 116.3086 61.5833 71.6386 174.4959 34 D 5.5076 9.1355 126.3614 52.1887 41.0214 177.0339 35 A 4.0025 8.6468 120.4534 54.5234 18.3333 177.7545 36 Y 4.6025 8.3915 112.9891 57.6091 37.9725 176.9160 37 G 3.9252 8.0977 107.2357 45.5037 0.0000 173.5054 38 Q 4.3996 7.9738 121.6329 54.9705 30.6861 174.5438 39 Q 4.5113 8.5624 125.7136 55.9369 29.5795 175.2762 40 Q 4.5447 9.0350 122.0188 54.3027 33.7600 173.9678 41 Q 5.0832 8.3292 117.9408 54.4417 32.8482 174.5264 42 I 4.7365 8.9863 122.3127 58.8217 41.6006 174.5827 43 N 4.4314 8.8008 126.8507 53.5612 39.6400 175.7147 44 R 3.9937 8.8934 124.5755 59.6836 30.3252 178.4126 45 D 4.4500 8.6461 116.4770 56.3351 41.0105 176.4124 46 N 4.6347 8.5163 117.3577 53.0337 39.1813 173.7152 47 V 4.3980 7.4332 117.6658 61.8550 32.3583 175.1501 48 K 4.2424 8.9608 130.0786 59.1320 32.4993 175.8663 49 E 4.5043 7.5717 116.1114 55.5216 32.6145 172.8092 *51 A 4.3416 8.5468 119.3314 52.2010 20.3883 176.5357 52 K 3.4008 8.3900 122.4742 56.1587 33.2206 177.0764 53 G 3.8803 8.3971 114.2998 45.8993 0.0000 173.5456 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 2 S 8.33 4.56 0.00 3.82 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 3 S 8.56 4.12 0.00 3.91 3.67 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 0.00 0.00 0.00 0.00 4 N 9.42 5.34 0.00 2.59 2.70 0.00 0.00 6.80 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 5 Y 9.18 4.83 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 6 V 9.13 4.70 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 0.66 0.00 0.00 0.90 0.00 0.00 7 L 9.02 4.87 0.00 1.54 1.43 0.74 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 8 H 9.09 5.38 0.00 3.07 3.18 0.00 5.80 0.00 0.00 0.00 0.00 6.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.74 4.90 4.47 0.00 0.00 0.00 0.00 0.00 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 10 N 8.84 4.41 0.00 2.74 2.93 0.00 0.00 6.98 7.68 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 11 D 8.12 4.66 0.00 2.77 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.87 3.90 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 0.00 0.00 0.00 13 R 8.14 4.55 0.00 1.78 1.85 0.00 3.09 0.00 0.00 3.18 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.94 0.00 14 T 8.32 4.95 4.21 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 1.11 0.00 0.00 15 I 8.85 4.60 1.72 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 1.15 0.76 0.96 0.00 0.00 16 V 8.45 4.54 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 0.92 0.00 0.00 0.90 0.00 0.00 17 A 9.29 5.01 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 18 E 8.62 4.93 0.00 1.97 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 2.19 0.00 19 G 9.26 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 20 K 8.06 2.84 0.00 1.23 1.49 0.00 1.69 0.00 0.00 1.58 0.00 0.00 2.76 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.03 0.67 7.81 21 P 0.00 4.80 0.00 1.84 1.91 0.00 3.21 0.00 0.00 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.95 0.00 22 K 8.61 4.61 0.00 1.78 1.80 0.00 1.29 0.00 0.00 1.54 0.00 0.00 2.75 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.29 1.37 7.81 23 V 8.27 3.95 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 24 D 8.60 4.72 0.00 2.76 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.97 4.71 0.00 2.70 2.73 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 26 E 8.93 4.26 0.00 2.04 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 0.00 2.33 2.24 0.00 27 T 7.93 4.35 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 28 G 8.34 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.36 4.06 2.06 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 1.25 0.78 0.95 0.00 0.00 31 S 9.16 5.32 0.00 3.85 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 Y 8.59 5.04 0.00 2.99 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 33 T 8.37 4.93 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 1.26 0.00 0.00 34 D 9.14 5.51 0.00 2.93 3.02 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 0.00 0.00 0.00 0.00 35 A 8.65 4.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 Y 8.39 4.60 0.00 3.13 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 37 G 8.10 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 0.00 0.00 0.00 38 Q 7.97 4.40 0.00 2.17 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.75 7.06 0.00 0.00 0.00 0.00 0.00 2.33 2.36 0.00 39 Q 8.56 4.51 0.00 1.92 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.74 6.59 0.00 0.00 0.00 0.00 0.00 2.31 2.35 0.00 40 Q 9.03 4.54 0.00 0.93 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.76 0.00 0.00 0.00 0.00 0.00 2.12 2.28 0.00 41 Q 8.33 5.08 0.00 1.84 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.72 0.00 0.00 0.00 0.00 0.00 2.20 2.27 0.00 42 I 8.99 4.74 2.07 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 0.94 1.08 0.00 0.00 43 N 8.80 4.43 0.00 2.78 2.70 0.00 0.00 7.14 7.65 0.00 0.00 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 R 8.89 3.99 0.00 1.92 1.99 0.00 3.19 0.00 0.00 3.39 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.69 0.00 45 D 8.65 4.45 0.00 2.76 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 46 N 8.52 4.63 0.00 2.73 2.87 0.00 0.00 6.54 7.26 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 47 V 7.43 4.40 2.19 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 0.79 0.00 0.00 0.97 0.00 0.00 48 K 8.96 4.24 0.00 1.96 2.00 0.00 1.87 0.00 0.00 1.76 0.00 0.00 2.99 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.43 1.38 7.81 49 E 7.57 4.50 0.00 2.01 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 2.23 2.22 0.00 *51 A 8.55 4.34 1.29 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 0.00 0.00 0.00 52 K 8.39 3.40 0.00 1.41 1.50 0.00 1.67 0.00 0.00 1.60 0.00 0.00 2.85 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.05 0.41 7.81 53 G 8.40 3.88 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 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.