NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 10 D 4.6426 8.3649 120.1950 53.6358 43.0516 175.6516 11 R 4.4548 7.5584 115.5192 52.2450 33.9536 172.8178 12 P 4.6968 0.0000 0.0000 61.0689 33.7502 173.6672 13 P 4.3008 0.0000 0.0000 62.6163 31.8380 177.8163 14 I 2.0000 8.0309 123.0709 63.7791 37.0060 178.4963 15 S 3.9753 7.7363 113.4735 60.5006 62.6875 174.9289 16 S 4.5559 7.7778 114.1822 58.1749 63.6952 174.5960 17 W 4.5649 8.1906 123.7384 56.8996 29.4630 176.3864 18 S 4.9759 9.1129 118.7129 57.2389 65.4585 175.6094 19 V 3.9760 8.1174 121.3058 65.8621 31.3204 177.4198 20 D 4.4164 8.1123 118.1452 57.3876 40.7077 178.3181 21 D 4.1975 8.0391 119.4596 57.3592 40.7948 179.0111 22 V 3.8282 8.0296 118.9686 66.0483 31.5669 178.2013 23 S 4.1535 8.2877 114.0818 61.5575 62.6244 176.3162 24 N 4.3513 8.1059 119.7299 55.7362 38.0197 177.2042 25 F 4.1175 7.7748 121.4243 61.3937 39.8606 176.9948 26 I 3.4364 7.8426 119.4733 64.1854 36.5997 178.2772 27 R 3.8588 7.7251 118.5199 59.1791 29.9384 177.5230 28 E 4.3225 7.5338 115.4709 55.4962 30.2313 176.1972 29 L 4.0836 7.0657 121.5742 52.7065 42.2914 174.4501 30 P 4.2582 0.0000 0.0000 64.7045 31.0667 176.4913 31 G 3.9391 9.0241 110.4119 45.9025 0.0000 173.1233 32 C 4.9787 7.9525 116.0026 59.0752 29.0575 175.7318 33 Q 4.0278 8.0660 119.0678 59.1642 28.0823 178.0277 34 D 4.3589 7.9367 116.2447 55.8917 41.2722 176.0643 35 Y 4.9108 7.9258 116.5891 57.7690 39.0922 177.5450 36 V 3.7172 7.8050 121.1014 66.4919 31.4679 177.7634 37 D 4.4850 8.1824 117.8566 57.3727 40.6680 178.4056 38 D 4.3954 8.2246 119.1622 57.4102 40.9230 178.5829 39 F 3.9483 8.4635 117.9906 60.4660 38.9020 177.8883 40 I 3.8020 7.9267 119.1507 64.5041 36.7437 178.2595 41 Q 4.0464 8.2608 119.4600 58.9343 28.9437 177.3840 42 Q 4.2593 8.0251 116.1087 54.6208 29.8560 175.3432 43 E 3.7212 7.8913 118.9446 57.3356 27.3566 176.3463 44 I 4.0829 7.9279 120.1472 60.7307 37.4178 176.0936 45 D 5.0357 8.3552 126.6359 51.4597 42.2329 177.1102 46 G 3.5978 8.8440 105.2318 48.4645 0.0000 175.7629 47 Q 3.9555 8.0342 118.6421 58.6178 29.0560 178.4213 48 A 4.1295 8.3237 121.8512 54.9304 18.2999 179.3154 49 L 4.0249 8.2242 119.1012 58.4530 41.9109 179.2889 50 L 3.9724 7.7138 117.6762 57.0694 41.5729 178.7331 51 R 4.4215 7.6278 116.1327 55.5395 30.6790 176.6985 52 L 4.1319 7.1832 120.0549 54.8136 42.2212 177.2880 53 K 4.6196 8.4555 122.4275 54.0989 36.1013 176.6360 54 E 3.9434 8.6421 120.8919 59.5559 29.2669 179.0364 55 K 3.8920 7.9286 118.1736 60.4585 32.4093 178.7351 56 H 4.2466 7.9218 116.8741 58.3402 28.4763 177.6637 57 L 3.9263 7.5406 119.3662 57.7716 41.6958 179.5530 58 V 3.6810 7.8842 118.0925 66.2239 31.3605 177.7302 59 N 4.4449 8.1547 114.7738 56.1747 38.6205 176.7918 60 A 4.0134 7.4279 118.5480 53.3238 17.9128 178.2656 *62 G 3.6883 7.7244 107.0716 46.0393 0.0000 173.2566 *64 K 4.1349 7.8030 124.2608 55.7523 34.8511 175.9124 65 L 4.0633 8.4069 123.1135 58.2386 42.0456 179.5513 66 G 3.6457 8.0796 105.1096 47.5609 0.0000 173.6206 67 P 4.2740 0.0000 0.0000 64.8372 31.5202 178.5442 68 A 3.9650 7.8093 119.0503 55.2454 18.3240 179.7213 69 L 3.9813 8.1361 117.5462 57.8929 41.6972 179.9426 70 K 4.0432 8.0796 118.4640 59.3230 31.9265 179.5873 71 I 3.7545 7.8168 120.1612 64.4327 37.1151 178.5472 72 V 3.6281 7.7512 118.5518 66.0413 31.3385 177.9118 73 A 4.2912 8.1008 121.7754 54.4982 18.2208 179.5475 74 K 3.9832 8.2589 118.2112 59.6825 32.2446 179.2173 75 V 3.5786 8.0019 118.5865 66.0389 31.0202 177.8419 76 E 3.9561 8.2961 118.6251 59.4086 29.0825 179.5141 77 S 4.1673 8.0102 113.2897 61.3852 63.1152 176.4865 78 I 3.8636 7.5981 122.5475 63.9128 37.0799 176.4938 79 K 4.0873 7.9876 123.6017 56.8503 32.1543 175.9948 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 10 D 8.36 4.64 0.00 2.66 2.79 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 11 R 7.56 4.45 0.00 2.04 2.06 0.00 3.41 0.00 0.00 3.56 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.76 0.00 12 P 0.00 4.70 0.00 2.32 2.16 0.00 3.82 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.05 0.00 13 P 0.00 4.30 0.00 2.16 1.96 0.00 3.67 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 2.12 2.12 0.00 14 I 8.03 2.00 1.30 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.05 0.06 0.00 0.00 15 S 7.74 3.98 0.00 3.90 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 16 S 7.78 4.56 0.00 4.06 4.05 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 17 W 8.19 4.56 0.00 3.40 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 18 S 9.11 4.98 0.00 4.08 4.06 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.12 3.98 2.13 0.00 0.00 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 0.00 0.00 0.96 0.00 0.00 20 D 8.11 4.42 0.00 2.73 2.70 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 21 D 8.04 4.20 0.00 2.94 2.26 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 22 V 8.03 3.83 2.50 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 1.26 0.00 0.00 1.24 0.00 0.00 23 S 8.29 4.15 0.00 4.15 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 N 8.11 4.35 0.00 2.85 2.82 0.00 0.00 6.59 7.41 0.00 0.00 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 F 7.77 4.12 0.00 2.68 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 26 I 7.84 3.44 1.62 0.00 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 -0.36 0.74 0.00 0.00 27 R 7.73 3.86 0.00 1.84 2.10 0.00 3.26 0.00 0.00 3.20 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.68 0.00 28 E 7.53 4.32 0.00 1.81 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 0.00 2.25 2.43 0.00 29 L 7.07 4.08 0.00 1.64 1.42 0.52 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 30 P 0.00 4.26 0.00 2.15 2.08 0.00 3.74 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 1.96 1.97 0.00 31 G 9.02 3.94 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 0.00 0.00 0.00 32 C 7.95 4.98 0.00 3.20 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 33 Q 8.07 4.03 0.00 2.20 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.96 0.00 0.00 0.00 0.00 0.00 2.38 2.35 0.00 34 D 7.94 4.36 0.00 2.08 2.37 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.93 4.91 0.00 3.33 3.22 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 36 V 7.80 3.72 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 1.07 0.00 0.00 0.97 0.00 0.00 37 D 8.18 4.49 0.00 2.77 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 38 D 8.22 4.40 0.00 3.01 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 39 F 8.46 3.95 0.00 3.41 3.23 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 40 I 7.93 3.80 2.08 0.00 0.00 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 1.49 0.95 0.96 0.00 0.00 41 Q 8.26 4.05 0.00 2.12 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 7.00 0.00 0.00 0.00 0.00 0.00 2.38 2.42 0.00 42 Q 8.03 4.26 0.00 2.03 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.45 0.00 0.00 0.00 0.00 0.00 2.45 2.42 0.00 43 E 7.89 3.72 0.00 2.11 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 2.28 2.43 0.00 44 I 7.93 4.08 2.22 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.93 1.16 0.00 0.00 45 D 8.36 5.04 0.00 3.17 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 46 G 8.84 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 Q 8.03 3.96 0.00 2.16 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 7.03 0.00 0.00 0.00 0.00 0.00 2.48 2.36 0.00 48 A 8.32 4.13 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.22 4.02 0.00 1.97 1.83 1.16 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 50 L 7.71 3.97 0.00 1.77 1.65 0.77 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 51 R 7.63 4.42 0.00 1.93 1.98 0.00 3.32 0.00 0.00 3.21 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.78 0.00 52 L 7.18 4.13 0.00 1.84 1.71 1.07 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 53 K 8.46 4.62 0.00 1.57 1.62 0.00 1.60 0.00 0.00 1.69 0.00 0.00 2.89 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.41 1.64 7.81 54 E 8.64 3.94 0.00 1.98 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 2.37 2.32 0.00 55 K 7.93 3.89 0.00 1.96 1.99 0.00 1.41 0.00 0.00 1.76 0.00 0.00 2.90 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.24 1.27 7.81 56 H 7.92 4.25 0.00 3.33 3.32 0.00 5.64 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 L 7.54 3.93 0.00 1.78 1.66 0.99 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 58 V 7.88 3.68 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.98 0.00 0.00 59 N 8.15 4.44 0.00 2.91 2.85 0.00 0.00 7.12 8.05 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 60 A 7.43 4.01 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 *62 G 7.72 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 0.00 0.00 0.00 *64 K 7.80 4.13 0.00 1.95 1.84 0.00 1.78 0.00 0.00 1.81 0.00 0.00 2.99 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.50 1.66 7.81 65 L 8.41 4.06 0.00 1.75 1.67 0.91 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 66 G 8.08 3.65 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 P 0.00 4.27 0.00 2.09 2.22 0.00 3.74 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 2.32 2.26 0.00 68 A 7.81 3.96 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 69 L 8.14 3.98 0.00 1.86 1.74 0.92 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 70 K 8.08 4.04 0.00 1.97 1.85 0.00 1.67 0.00 0.00 1.77 0.00 0.00 3.00 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.54 7.81 71 I 7.82 3.75 2.08 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 1.36 0.71 1.10 0.00 0.00 72 V 7.75 3.63 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 1.03 0.00 0.00 1.01 0.00 0.00 73 A 8.10 4.29 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 K 8.26 3.98 0.00 2.09 2.18 0.00 1.65 0.00 0.00 1.65 0.00 0.00 3.12 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.64 1.89 7.81 75 V 8.00 3.58 2.25 0.00 0.00 0.00 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 1.05 0.00 0.00 76 E 8.30 3.96 0.00 2.25 1.98 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 2.33 2.66 0.00 77 S 8.01 4.17 0.00 4.06 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 78 I 7.60 3.86 1.81 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.83 0.88 0.00 0.00 79 K 7.99 4.09 0.00 1.71 1.67 0.00 1.76 0.00 0.00 1.65 0.00 0.00 3.01 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.40 1.37 7.81 * Residues marked with a * may have inaccurate shift predictions.