NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 A 4.3388 8.2644 123.5896 51.7956 19.8462 176.3995 5 H 4.0992 8.8384 123.1687 56.0550 30.3457 173.1236 6 F 4.7382 8.1821 126.1518 57.0204 43.1007 172.5768 7 F 4.2186 7.1420 128.2255 56.0984 41.8584 173.9166 8 E 3.8847 7.5466 129.1743 54.7342 28.3698 175.9096 9 G 3.7885 8.2966 116.1592 48.2380 0.0000 172.9031 10 T 3.8200 7.8392 116.2784 64.1818 68.7724 173.3016 11 E 4.5771 8.5589 125.2837 54.8009 31.5285 175.2685 12 K 4.4943 8.3273 120.3376 54.6751 33.6655 175.8703 13 L 4.7040 8.4179 125.0216 52.8616 44.4515 174.9755 14 L 4.6935 8.4795 126.7820 53.0314 44.4468 174.8800 15 E 4.5595 8.7820 125.7469 54.2738 32.0265 174.5592 16 V 4.3540 8.2734 125.0779 60.6333 34.3125 174.1950 17 W 4.5512 8.6614 126.2354 54.9306 30.9961 175.4307 18 F 4.8650 8.6808 121.6269 56.6197 40.4178 176.6230 19 S 4.4323 8.3553 118.4818 58.2727 64.1740 174.4693 *27 Q 4.0661 8.4290 121.1675 54.7678 30.0384 176.7264 28 G 4.0069 8.0658 103.9016 45.5582 0.0000 173.9829 29 S 4.1316 8.3867 114.3203 59.4470 63.0215 176.0931 30 G 3.8751 8.8757 106.3332 45.5639 0.0000 172.4808 31 D 4.5907 7.6035 118.8492 52.2418 43.8340 176.0704 32 L 4.0921 8.6742 127.1873 57.6763 41.8499 179.1564 33 R 4.3746 8.4091 116.4501 58.1192 30.0731 177.8292 34 T 4.0428 7.8216 114.7041 65.7187 68.6979 175.1127 35 I 3.5629 7.4105 123.0154 60.2679 37.2026 174.9154 36 P 4.4882 0.0000 0.0000 62.3559 33.2647 177.0761 37 R 4.1605 8.6628 118.7145 59.8919 29.9267 178.7008 38 S 4.1323 8.1319 114.4020 61.8952 62.8677 176.5437 39 E 3.8463 7.8961 120.4052 59.1331 29.1481 179.2842 40 W 4.5781 7.5948 119.0867 59.8518 28.8258 178.3100 41 D 4.4109 8.3212 118.3295 57.4305 40.5609 178.6723 42 I 3.8642 7.7338 120.1904 64.2243 36.5080 178.0760 43 L 3.9898 8.4673 121.5016 58.3091 41.9676 178.7198 44 L 4.0514 8.3004 117.3907 56.3630 41.4534 178.8340 45 K 3.8768 8.1291 119.6715 59.9331 31.7842 178.4058 46 D 4.4073 7.6759 119.9448 57.7316 40.9996 179.2053 47 V 3.6550 7.6976 116.9687 63.5890 32.3089 175.0900 48 Q 3.6685 9.0547 115.9240 56.0330 25.6031 172.0030 49 C 5.0018 7.6953 109.8949 57.6935 33.5267 173.6121 50 S 4.7925 8.9548 113.8691 56.6760 66.9488 172.7857 51 I 4.7139 8.3680 121.3357 61.1703 37.0051 176.1483 52 I 4.5106 8.7075 119.6348 61.1369 39.4580 175.7682 53 S 4.7392 7.7334 117.4983 57.5048 67.3676 173.4321 54 V 4.5717 8.1425 121.8609 61.5495 34.7563 174.6138 55 T 4.6058 8.7967 123.5003 61.8312 72.5630 172.9046 56 K 5.0475 8.7244 125.2627 54.7529 35.2732 175.3820 57 T 4.6588 8.3962 113.5100 59.2585 71.8058 173.4197 58 D 4.4469 8.7519 120.0215 57.0903 41.1497 177.1506 59 K 4.3555 7.8916 116.3289 57.5375 33.1265 176.2912 60 Q 4.5971 7.8320 114.6767 54.9279 31.4210 172.5285 61 E 4.9598 8.6461 118.5034 54.5880 31.7294 175.1550 62 A 4.8635 8.9348 126.1282 50.2730 22.0248 174.6472 63 Y 5.1105 8.5969 118.2098 56.1505 41.7946 174.9481 64 V 4.3800 8.6804 123.1785 61.3828 33.6415 174.7390 65 L 5.4029 8.4679 126.3196 53.4654 44.9959 175.4611 66 S 4.7088 8.6810 114.7400 57.2519 67.9885 174.7906 67 E 4.2019 8.7002 120.2274 56.8402 29.4154 176.8182 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 8.26 4.34 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 5 H 8.84 4.10 0.00 3.24 3.30 0.00 5.76 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 F 8.18 4.74 0.00 2.96 2.85 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 7 F 7.14 4.22 0.00 2.76 2.63 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 0.00 0.00 0.00 0.00 8 E 7.55 3.88 0.00 1.91 1.53 0.00 0.00 0.00 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 2.26 0.00 9 G 8.30 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.84 3.82 4.33 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 1.21 0.00 0.00 11 E 8.56 4.58 0.00 1.93 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 2.54 0.00 12 K 8.33 4.49 0.00 1.73 1.73 0.00 1.67 0.00 0.00 1.62 0.00 0.00 2.96 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.35 1.38 7.81 13 L 8.42 4.70 0.00 1.53 1.51 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 14 L 8.48 4.69 0.00 1.57 1.49 0.92 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.78 4.56 0.00 1.94 1.83 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 2.33 2.23 0.00 16 V 8.27 4.35 1.89 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 0.09 0.00 0.00 0.88 0.00 0.00 17 W 8.66 4.55 0.00 3.18 3.12 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 0.00 0.00 0.00 18 F 8.68 4.87 0.00 3.07 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 19 S 8.36 4.43 0.00 3.90 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *27 Q 8.43 4.07 0.00 2.18 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.68 0.00 0.00 0.00 0.00 0.00 2.22 2.37 0.00 28 G 8.07 4.01 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 0.00 0.00 0.00 29 S 8.39 4.13 0.00 3.85 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 30 G 8.88 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 31 D 7.60 4.59 0.00 2.64 2.49 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 32 L 8.67 4.09 0.00 1.81 1.85 1.05 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 33 R 8.41 4.37 0.00 1.98 2.06 0.00 3.19 0.00 0.00 3.25 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.66 0.00 34 T 7.82 4.04 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 1.18 0.00 0.00 35 I 7.41 3.56 1.73 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.38 -0.36 0.00 0.00 36 P 0.00 4.49 0.00 2.21 2.13 0.00 3.46 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 1.90 1.91 0.00 37 R 8.66 4.16 0.00 2.11 2.07 0.00 3.46 0.00 0.00 3.60 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 2.05 0.00 38 S 8.13 4.13 0.00 3.85 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 39 E 7.90 3.85 0.00 1.56 1.59 0.00 0.00 0.00 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 2.07 0.00 40 W 7.59 4.58 0.00 3.37 2.92 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 41 D 8.32 4.41 0.00 2.86 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 42 I 7.73 3.86 1.98 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.76 0.90 0.00 0.00 43 L 8.47 3.99 0.00 1.84 2.04 1.14 0.79 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 44 L 8.30 4.05 0.00 1.75 1.94 0.87 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 45 K 8.13 3.88 0.00 1.80 1.83 0.00 1.69 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.48 1.80 7.81 46 D 7.68 4.41 0.00 2.83 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 47 V 7.70 3.65 2.23 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 0.88 0.00 0.00 0.95 0.00 0.00 48 Q 9.05 3.67 0.00 2.29 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.40 0.00 0.00 0.00 0.00 0.00 2.29 2.48 0.00 49 C 7.70 5.00 0.00 3.16 2.89 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 50 S 8.95 4.79 0.00 3.87 3.98 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 51 I 8.37 4.71 1.96 0.00 0.00 0.80 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 0.53 1.16 0.00 0.00 52 I 8.71 4.51 1.88 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 1.36 0.66 0.92 0.00 0.00 53 S 7.73 4.74 0.00 3.75 3.70 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.14 4.57 1.93 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 0.24 0.00 0.00 0.96 0.00 0.00 55 T 8.80 4.61 4.14 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 1.15 0.00 0.00 56 K 8.72 5.05 0.00 1.54 1.62 0.00 1.65 0.00 0.00 1.84 0.00 0.00 2.73 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.16 1.24 7.81 57 T 8.40 4.66 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 1.18 0.00 0.00 58 D 8.75 4.45 0.00 2.66 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 59 K 7.89 4.36 0.00 1.79 1.85 0.00 1.85 0.00 0.00 1.78 0.00 0.00 3.05 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.41 1.42 7.81 60 Q 7.83 4.60 0.00 2.16 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.03 6.78 0.00 0.00 0.00 0.00 0.00 2.23 2.29 0.00 61 E 8.65 4.96 0.00 1.94 1.72 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 2.19 2.30 0.00 62 A 8.93 4.86 1.12 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 0.00 0.00 0.00 0.00 0.00 63 Y 8.60 5.11 0.00 2.62 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 64 V 8.68 4.38 2.09 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 1.05 0.00 0.00 0.92 0.00 0.00 65 L 8.47 5.40 0.00 1.55 1.63 0.88 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 66 S 8.68 4.71 0.00 3.75 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 67 E 8.70 4.20 0.00 2.05 1.94 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 2.38 2.46 0.00 * Residues marked with a * may have inaccurate shift predictions.