NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.3716 8.3344 115.2893 58.3828 63.4532 173.6919 3 I 4.2695 7.3476 119.6977 57.1903 40.7316 173.7853 4 T 4.4144 8.5770 118.8370 61.0241 72.2037 173.7703 5 S 4.0061 8.8283 113.2482 61.8449 62.0519 175.4002 6 D 4.5174 8.1005 120.0252 57.8412 40.8602 179.3577 7 E 4.0555 7.9279 118.3832 59.5029 29.6429 179.6553 8 V 3.6624 7.6835 119.1733 65.1193 30.3906 177.8481 9 N 4.5086 8.0819 116.7032 56.0597 38.3857 176.5976 10 F 4.1772 8.4266 121.3315 61.6191 39.4680 176.8729 11 L 4.1090 8.3737 120.0016 58.5061 41.8305 179.3315 12 V 3.5322 7.8226 117.5885 66.0591 31.3434 176.9975 13 Y 4.0997 8.8109 118.2579 61.5418 38.8075 177.9327 14 R 3.5709 9.0110 118.8629 59.5028 30.1065 178.4607 15 Y 4.0335 8.0986 118.2333 60.6995 39.1173 178.6702 16 L 4.3227 8.2365 119.9139 58.9158 41.7627 178.8932 17 Q 3.9331 8.2290 117.3291 58.6745 27.9758 178.7474 18 E 3.8293 7.9126 118.3642 60.0586 29.7092 179.7004 19 S 3.9399 7.7666 112.2750 58.9218 62.7839 174.8275 20 G 3.6702 8.4553 110.7046 46.7458 0.0000 174.7766 21 F 5.2162 8.0537 117.0283 56.1110 38.0888 176.9551 22 S 4.1610 8.1008 115.9309 62.2740 62.4450 174.5069 23 H 4.3579 8.2538 117.8721 59.4034 28.5055 177.8586 24 S 4.2719 8.2960 115.9919 61.1779 62.6544 176.0560 25 A 4.2822 8.3983 123.8331 55.4231 17.6747 179.2975 26 F 4.3594 8.6622 118.4329 61.8840 39.5317 177.4176 27 T 3.4702 8.1013 115.1037 66.4555 68.2702 176.1419 28 F 3.9450 8.6030 122.4539 61.7718 39.3476 177.5827 29 G 3.4804 8.7804 105.6945 47.6100 0.0000 175.7648 30 I 3.4843 7.0353 122.0968 63.8247 37.0515 177.9283 31 E 3.6173 7.6290 118.9207 59.0243 29.3186 178.1424 32 S 3.9885 7.5518 111.5833 57.3726 64.7117 173.6475 33 H 3.8827 7.6955 119.8879 57.1961 26.3382 175.3882 34 I 3.8132 7.4380 118.1919 62.8193 38.6252 175.9905 35 S 4.7357 7.8794 113.6178 58.1569 62.9338 174.3419 36 Q 4.4094 7.7273 118.7118 56.0799 31.2713 174.4660 37 S 4.2379 7.7886 113.1306 58.6239 62.4938 174.3430 38 N 4.7640 8.5818 128.4576 52.5768 36.8979 172.8522 39 I 4.4458 7.5570 120.2765 58.8044 41.0149 175.4171 40 N 4.5951 8.5157 123.5887 52.2665 38.0181 175.5367 41 G 3.2687 8.4828 116.2844 48.3965 0.0000 173.7861 42 T 4.1946 7.4218 106.9044 62.8177 68.4761 174.0332 43 L 4.8870 7.5966 122.4638 54.0444 42.7917 176.7539 44 V 4.4057 7.9007 116.8894 59.4682 34.4291 172.8914 45 P 4.5891 0.0000 0.0000 61.0423 32.3060 173.8210 46 P 4.5428 0.0000 0.0000 62.3295 32.0482 175.9824 47 A 4.4702 9.1863 119.8143 52.8198 17.1084 179.7785 48 A 4.0220 7.5878 122.6597 56.6741 18.4463 180.0629 49 L 3.8889 7.9052 118.3097 58.5722 42.2324 178.8473 50 I 3.8484 8.0319 118.0434 65.1497 37.1745 177.5888 51 S 4.3583 8.1459 115.7482 60.5115 62.8222 176.1754 52 I 3.6463 7.9215 122.0082 64.9536 37.1229 178.0035 53 L 3.9044 7.8374 119.0328 58.1006 41.0745 179.1191 54 Q 3.9876 8.2910 119.3108 59.2066 28.8466 178.9077 55 K 4.3930 7.9038 118.1882 58.0725 32.8521 178.8798 56 G 3.7139 8.0938 106.2952 47.6593 0.0000 175.7542 57 L 4.0551 7.9197 121.0631 57.8190 41.5952 179.6729 58 Q 4.0169 7.7508 116.8156 59.0131 28.4217 177.8587 59 Y 4.0463 8.3363 120.0545 60.8404 38.9413 178.4660 60 V 4.0369 7.7740 120.0241 65.6087 31.6707 177.5863 61 E 3.9367 8.7644 118.4720 59.5438 29.2160 178.7560 62 A 4.5199 7.8186 118.3606 52.3950 18.4745 178.7365 63 E 3.9418 8.2112 118.6905 58.7926 29.1807 178.9183 64 I 3.9475 7.5093 119.1871 63.7012 37.7401 177.9888 65 S 4.3383 8.7468 115.1188 60.0728 62.5943 176.4716 66 I 3.6117 7.5707 119.1037 64.5485 37.9084 175.9630 *67 N 4.5108 7.5165 120.2813 51.8136 38.2227 175.6680 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 4.37 0.00 3.84 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 3 I 7.35 4.27 1.86 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 1.47 0.99 0.89 0.00 0.00 4 T 8.58 4.41 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 1.26 0.00 0.00 5 S 8.83 4.01 0.00 3.92 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 6 D 8.10 4.52 0.00 2.81 2.84 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 7 E 7.93 4.06 0.00 2.37 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 2.36 2.35 0.00 8 V 7.68 3.66 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 0.96 0.00 0.00 0.96 0.00 0.00 9 N 8.08 4.51 0.00 3.20 3.21 0.00 0.00 6.46 8.01 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 10 F 8.43 4.18 0.00 3.36 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 11 L 8.37 4.11 0.00 2.13 1.88 0.97 1.24 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 12 V 7.82 3.53 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 0.61 0.00 0.00 0.90 0.00 0.00 13 Y 8.81 4.10 0.00 2.91 3.10 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 0.00 0.00 0.00 0.00 14 R 9.01 3.57 0.00 2.21 1.94 0.00 3.65 0.00 0.00 3.09 7.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 2.05 0.00 15 Y 8.10 4.03 0.00 3.07 3.11 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 0.00 0.00 0.00 16 L 8.24 4.32 0.00 1.98 1.92 0.87 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 17 Q 8.23 3.93 0.00 2.08 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.65 0.00 0.00 0.00 0.00 0.00 2.34 2.26 0.00 18 E 7.91 3.83 0.00 1.80 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 2.32 2.35 0.00 19 S 7.77 3.94 0.00 3.08 3.04 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 20 G 8.46 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 0.00 0.00 0.00 21 F 8.05 5.22 0.00 3.29 2.95 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 0.00 0.00 0.00 22 S 8.10 4.16 0.00 3.87 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 23 H 8.25 4.36 0.00 3.31 3.42 0.00 5.67 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 S 8.30 4.27 0.00 4.08 3.96 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 25 A 8.40 4.28 1.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.66 4.36 0.00 3.16 3.35 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.10 3.47 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 1.15 0.00 0.00 28 F 8.60 3.94 0.00 3.21 3.16 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 29 G 8.78 3.48 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 I 7.04 3.48 1.52 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 1.41 0.71 0.71 0.00 0.00 31 E 7.63 3.62 0.00 1.81 1.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.15 0.00 32 S 7.55 3.99 0.00 3.63 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 33 H 7.70 3.88 0.00 3.21 3.23 0.00 5.61 0.00 0.00 0.00 0.00 7.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 I 7.44 3.81 1.68 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 1.35 0.77 0.61 0.00 0.00 35 S 7.88 4.74 0.00 4.03 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 36 Q 7.73 4.41 0.00 1.97 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 7.02 0.00 0.00 0.00 0.00 0.00 2.23 2.34 0.00 37 S 7.79 4.24 0.00 4.03 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 38 N 8.58 4.76 0.00 2.73 2.76 0.00 0.00 7.02 7.94 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 39 I 7.56 4.45 1.85 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 1.30 0.80 0.52 0.00 0.00 40 N 8.52 4.60 0.00 2.70 2.68 0.00 0.00 7.10 7.90 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 41 G 8.48 3.27 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 0.00 0.00 0.00 0.00 42 T 7.42 4.19 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 43 L 7.60 4.89 0.00 1.67 1.61 0.90 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 44 V 7.90 4.41 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 0.55 0.00 0.00 0.87 0.00 0.00 45 P 0.00 4.59 0.00 2.17 2.09 0.00 3.49 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 2.08 0.00 46 P 0.00 4.54 0.00 2.18 1.98 0.00 4.00 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.02 0.00 47 A 9.19 4.47 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 48 A 7.59 4.02 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.91 3.89 0.00 2.07 1.90 0.91 0.62 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 50 I 8.03 3.85 1.91 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 1.64 0.66 0.98 0.00 0.00 51 S 8.15 4.36 0.00 3.97 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 52 I 7.92 3.65 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 1.52 0.56 0.89 0.00 0.00 53 L 7.84 3.90 0.00 2.04 1.73 0.91 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 54 Q 8.29 3.99 0.00 2.17 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.66 0.00 0.00 0.00 0.00 0.00 2.38 2.50 0.00 55 K 7.90 4.39 0.00 2.01 1.86 0.00 1.74 0.00 0.00 1.83 0.00 0.00 3.02 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.49 1.50 7.81 56 G 8.09 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 57 L 7.92 4.06 0.00 1.99 1.76 1.00 0.91 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 58 Q 7.75 4.02 0.00 2.33 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.74 0.00 0.00 0.00 0.00 0.00 2.40 2.39 0.00 59 Y 8.34 4.05 0.00 2.98 3.19 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 0.00 0.00 0.00 0.00 60 V 7.77 4.04 2.38 0.00 0.00 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 0.00 0.00 1.09 0.00 0.00 61 E 8.76 3.94 0.00 2.15 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 2.34 2.36 0.00 62 A 7.82 4.52 1.27 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 0.00 0.00 0.00 63 E 8.21 3.94 0.00 2.14 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 2.11 2.22 0.00 64 I 7.51 3.95 1.86 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 1.69 1.18 0.91 0.00 0.00 65 S 8.75 4.34 0.00 3.99 4.17 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 66 I 7.57 3.61 1.83 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 1.50 0.61 0.88 0.00 0.00 *67 N 7.52 4.51 0.00 2.54 2.66 0.00 0.00 7.00 7.44 0.00 0.00 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.