NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 H 4.7899 8.3027 117.8274 55.2223 30.5365 173.7045 3 K 3.7209 8.6764 122.4862 59.5836 32.0175 177.4301 4 D 4.4054 8.9244 119.9902 57.4235 41.1065 178.1215 5 E 3.9615 8.1288 118.5807 59.3226 29.4915 178.9871 6 L 3.9656 8.1413 120.4753 58.1336 42.0718 178.9700 7 L 3.9371 8.3676 119.4216 57.8256 41.5068 179.3863 8 E 3.9507 8.1920 118.6041 59.1755 29.1401 179.1463 9 L 3.9516 7.8656 119.7540 58.3683 42.2541 178.1645 10 H 4.3428 8.3398 117.4760 59.2436 30.0937 176.4506 11 E 4.0632 8.5026 121.4583 59.1332 29.5475 178.8625 12 Q 4.0357 8.0426 118.3345 56.1308 29.1413 178.4034 *14 V 3.7497 7.8486 121.3321 62.9360 33.7695 176.8907 15 N 4.2608 8.0279 117.3038 56.1913 38.2185 177.2572 16 I 3.6187 7.7619 121.1439 64.2204 37.1704 178.0807 17 K 3.4181 7.7417 119.7574 59.7947 31.5923 178.2697 18 D 4.2434 7.8210 117.4709 57.0799 40.9514 178.3010 19 Q 3.8615 8.0514 120.1533 59.0159 29.0881 177.9381 20 F 3.2088 8.1526 121.8421 61.2295 39.2528 177.1070 21 L 4.2910 8.0954 116.6507 56.8714 41.4455 178.6897 22 G 3.8327 7.2714 103.8945 44.1060 0.0000 173.7881 23 F 4.9410 7.2209 120.2588 56.1705 40.0885 174.9195 24 D 4.2629 8.5798 122.1689 56.1310 41.8904 176.2229 25 H 3.9699 8.2484 121.3276 57.1005 25.8978 173.5499 26 V 4.2535 7.0441 112.3067 59.0277 35.0342 175.9785 27 D 4.6082 8.4776 121.0991 53.3837 40.1247 176.6467 28 E 4.2894 8.8219 125.5201 58.2566 30.0195 177.6470 29 T 4.4721 8.5537 109.8245 61.2741 69.2332 176.1169 30 A 3.8419 7.9191 126.5578 55.0483 18.6014 179.2165 31 F 4.8193 7.9205 113.4003 57.6090 40.3865 177.8388 32 A 4.1678 8.0622 123.5567 54.9177 17.8861 180.1204 33 A 4.0733 7.9799 118.6066 55.1731 19.0129 178.6821 34 Y 4.2478 8.1233 117.8464 61.0347 38.8866 177.9285 35 E 3.8515 8.4048 119.3228 59.2781 29.2655 179.1720 36 E 3.9620 7.7875 117.6875 59.2023 29.5340 178.7757 37 L 3.9763 7.5685 119.3756 55.7342 42.5961 176.0892 38 D 4.1485 7.3468 116.9523 55.3204 40.1013 173.5518 39 V 4.3420 7.4545 116.3032 60.9706 33.5909 173.8942 40 E 4.8539 7.9583 125.4631 53.4587 32.8343 175.0577 41 P 4.1349 0.0000 0.0000 65.7993 31.3342 178.0800 42 S 4.3131 7.8228 110.1187 60.0334 64.1076 174.4863 43 H 4.7348 8.2035 122.0968 54.8994 26.8208 176.5667 44 V 3.6813 7.5309 113.2728 63.9695 32.0737 177.2810 45 H 4.7325 7.9446 114.6906 55.6258 29.0426 175.3627 46 K 4.3697 7.9390 119.9069 55.3072 32.9376 177.5330 47 S 4.3558 8.9874 116.2860 58.4685 64.6594 175.5834 48 K 3.9765 8.6654 122.7830 59.9530 31.9523 179.5113 49 S 4.0982 8.0654 112.7967 61.4238 62.3397 175.9395 50 E 4.0547 8.5097 121.7202 59.5272 29.1217 178.9124 51 H 4.3412 8.3361 116.4098 58.4879 28.7421 177.9512 52 K 4.0316 8.4777 120.8692 59.6879 31.8079 178.8955 53 H 4.2339 8.3102 118.1814 59.1883 29.8892 177.2542 54 A 4.1267 8.1041 122.7797 55.1130 18.1231 179.8147 55 V 3.5223 8.1130 117.0800 65.7878 31.5433 177.9662 56 F 4.1158 8.5725 120.8427 61.5270 39.2816 177.2708 57 L 3.9155 8.3329 118.3690 57.4127 41.3915 179.6192 58 L 4.1599 7.9047 119.2363 57.5135 41.6478 179.5223 59 G 3.5016 8.1314 105.8550 47.7951 0.0000 175.3030 60 N 4.0875 7.9408 119.5036 56.1978 38.8853 176.8934 61 A 3.7074 7.8601 122.2182 54.7109 18.1026 179.4274 62 L 3.5236 7.4285 118.0282 58.0333 42.2576 178.6730 63 A 4.0546 7.7637 119.6245 54.9047 18.5037 179.1137 64 A 4.0854 8.1189 119.3356 54.9994 18.5366 180.4046 65 A 4.2861 7.6584 118.8992 52.4273 18.4561 179.8757 *67 S 4.3491 8.0797 118.7442 60.3920 65.3212 176.4079 68 E 4.1728 8.5185 119.7523 59.5812 29.2014 178.8355 69 D 4.3687 8.0399 117.7663 57.3594 41.3885 178.0231 70 E 3.8020 7.9920 119.0539 59.4969 29.6125 178.4227 71 F 4.1447 8.6206 117.4580 60.6311 39.3144 177.4313 72 S 4.4208 8.7449 114.0590 61.1241 62.9604 176.6062 73 S 4.1944 8.4440 118.2305 61.2583 62.5279 176.1663 74 A 4.4501 7.6560 119.2022 52.4037 17.8309 177.5973 75 G 3.6910 7.9555 114.7300 47.0228 0.0000 173.1575 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 H 8.30 4.79 0.00 3.22 3.28 0.00 5.60 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 K 8.68 3.72 0.00 1.92 1.82 0.00 1.75 0.00 0.00 1.83 0.00 0.00 3.07 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.50 1.59 7.81 4 D 8.92 4.41 0.00 2.81 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 5 E 8.13 3.96 0.00 2.19 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 2.43 2.41 0.00 6 L 8.14 3.97 0.00 1.77 1.86 0.96 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 7 L 8.37 3.94 0.00 1.65 1.64 0.86 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 8 E 8.19 3.95 0.00 2.21 1.99 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 2.32 2.52 0.00 9 L 7.87 3.95 0.00 1.72 1.90 0.92 1.02 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 10 H 8.34 4.34 0.00 3.28 3.49 0.00 5.83 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 E 8.50 4.06 0.00 2.15 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 2.28 2.37 0.00 12 Q 8.04 4.04 0.00 2.23 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.15 0.00 0.00 0.00 0.00 0.00 2.53 2.50 0.00 *14 V 7.85 3.75 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.90 0.00 0.00 15 N 8.03 4.26 0.00 3.01 2.81 0.00 0.00 6.94 7.58 0.00 0.00 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 I 7.76 3.62 1.77 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 1.59 0.89 0.89 0.00 0.00 17 K 7.74 3.42 0.00 0.94 1.58 0.00 0.83 0.00 0.00 0.61 0.00 0.00 2.64 0.00 0.00 2.63 0.00 0.00 0.00 0.00 1.13 0.65 7.81 18 D 7.82 4.24 0.00 2.60 2.65 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 19 Q 8.05 3.86 0.00 2.14 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.77 0.00 0.00 0.00 0.00 0.00 2.04 2.36 0.00 20 F 8.15 3.21 0.00 3.07 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 21 L 8.10 4.29 0.00 1.78 1.74 0.98 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 22 G 7.27 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 0.00 0.00 0.00 23 F 7.22 4.94 0.00 2.81 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 24 D 8.58 4.26 0.00 2.61 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.25 3.97 0.00 3.22 3.26 0.00 5.90 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 V 7.04 4.25 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 0.51 0.00 0.00 0.79 0.00 0.00 27 D 8.48 4.61 0.00 2.83 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 28 E 8.82 4.29 0.00 2.17 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 0.00 2.32 2.28 0.00 29 T 8.55 4.47 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 1.25 0.00 0.00 30 A 7.92 3.84 0.94 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 31 F 7.92 4.82 0.00 3.23 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 32 A 8.06 4.17 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.98 4.07 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 Y 8.12 4.25 0.00 3.13 3.28 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 0.00 35 E 8.40 3.85 0.00 2.10 1.99 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 2.71 2.61 0.00 36 E 7.79 3.96 0.00 2.17 2.02 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 2.35 2.46 0.00 37 L 7.57 3.98 0.00 1.66 1.77 0.97 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 38 D 7.35 4.15 0.00 2.69 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 39 V 7.45 4.34 2.02 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 0.83 0.00 0.00 0.96 0.00 0.00 40 E 7.96 4.85 0.00 1.63 1.69 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 2.18 2.12 0.00 41 P 0.00 4.13 0.00 2.02 2.03 0.00 3.59 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 1.91 1.67 0.00 42 S 7.82 4.31 0.00 3.99 3.97 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 43 H 8.20 4.73 0.00 3.33 3.30 0.00 5.64 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 V 7.53 3.68 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 0.66 0.00 0.00 0.70 0.00 0.00 45 H 7.94 4.73 0.00 3.17 3.35 0.00 5.70 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 K 7.94 4.37 0.00 2.01 1.86 0.00 1.80 0.00 0.00 1.78 0.00 0.00 3.05 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.49 1.40 7.81 47 S 8.99 4.36 0.00 4.05 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 48 K 8.67 3.98 0.00 1.85 1.94 0.00 1.69 0.00 0.00 1.76 0.00 0.00 2.92 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.56 1.53 7.81 49 S 8.07 4.10 0.00 3.89 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 50 E 8.51 4.05 0.00 2.19 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 2.32 2.35 0.00 51 H 8.34 4.34 0.00 3.37 3.39 0.00 5.62 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 52 K 8.48 4.03 0.00 1.82 1.90 0.00 1.68 0.00 0.00 1.59 0.00 0.00 2.90 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.49 1.68 7.81 53 H 8.31 4.23 0.00 3.40 3.49 0.00 5.78 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 A 8.10 4.13 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 55 V 8.11 3.52 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 1.07 0.00 0.00 0.97 0.00 0.00 56 F 8.57 4.12 0.00 3.06 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 57 L 8.33 3.92 0.00 1.91 1.85 1.05 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 58 L 7.90 4.16 0.00 1.71 1.49 0.52 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 59 G 8.13 3.50 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 N 7.94 4.09 0.00 2.07 2.39 0.00 0.00 7.14 7.42 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 61 A 7.86 3.71 1.03 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 0.00 0.00 62 L 7.43 3.52 0.00 1.76 1.79 0.78 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 63 A 7.76 4.05 1.24 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 0.00 0.00 0.00 64 A 8.12 4.09 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 65 A 7.66 4.29 1.19 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 0.00 0.00 *67 S 8.08 4.35 0.00 4.22 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 0.00 68 E 8.52 4.17 0.00 2.17 2.06 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 2.50 2.48 0.00 69 D 8.04 4.37 0.00 2.93 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 70 E 7.99 3.80 0.00 2.01 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.20 0.00 71 F 8.62 4.14 0.00 3.12 3.08 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 72 S 8.74 4.42 0.00 4.04 4.37 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 73 S 8.44 4.19 0.00 3.79 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 74 A 7.66 4.45 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 75 G 7.96 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 * Residues marked with a * may have inaccurate shift predictions.