NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 L 4.2798 8.0433 122.7458 54.9825 43.9945 174.9775 2 Q 4.8919 8.3969 124.6133 52.3608 31.1980 173.0958 3 I 4.5737 9.0215 117.5782 58.9610 42.0886 173.6885 4 F 5.4726 8.8193 120.8801 55.7173 42.2243 174.8643 5 V 4.8455 8.9065 122.0576 61.1052 34.5461 174.3034 6 K 4.9043 9.1289 128.3906 55.7420 33.7500 177.4564 7 T 4.7123 8.6961 116.2422 60.2976 70.6323 175.3870 8 L 4.0486 8.3857 120.4319 57.4634 41.6023 178.2254 9 T 4.1934 7.6092 107.2304 61.4074 69.1813 175.7908 10 G 3.9239 8.1592 111.1408 45.0770 0.0000 173.8779 11 K 4.0236 7.6182 121.1812 56.6316 32.7462 175.3316 12 T 5.0169 8.3713 122.8454 62.3030 69.7079 174.0731 13 I 4.6953 8.8847 120.0001 59.4179 40.9730 174.3919 14 T 5.1606 8.5260 119.5686 61.9180 70.9558 173.6358 15 L 4.8049 8.7571 125.2877 52.8270 45.5667 174.9383 16 E 4.8965 8.6749 123.5136 55.1946 30.6056 175.3432 17 V 4.6928 8.6140 119.3129 60.0761 36.4473 174.2795 18 E 4.7152 9.2708 121.6530 54.0792 31.6129 176.0845 19 P 4.1330 0.0000 0.0000 65.5295 31.4630 177.8447 20 S 4.6205 7.8064 112.6197 57.9985 63.2341 173.7404 21 D 4.4434 8.0158 122.1896 54.7884 41.2507 176.6245 22 T 4.6781 8.2023 113.1333 61.3378 71.2074 175.9495 23 I 3.7470 8.5383 123.0945 64.3270 37.1443 178.3582 24 E 3.9228 8.2584 120.3887 59.5008 29.5614 178.7408 25 N 4.3494 8.2605 116.3654 56.2841 38.5147 177.5925 26 V 3.6003 7.8070 119.6802 65.9704 31.5782 178.2357 27 K 4.3121 8.6862 119.6611 58.8927 31.8381 179.2013 28 A 4.0079 7.9801 120.8397 54.9929 18.2548 179.8877 29 K 3.9806 8.0175 116.7734 59.5391 32.0956 179.6937 30 I 3.7324 8.0396 120.4437 64.2162 36.7673 178.1893 31 Q 4.0522 8.0231 119.5122 59.5048 29.0183 177.8971 32 D 4.4943 7.8319 118.3853 57.2589 40.8521 178.6370 33 K 4.2291 7.7933 117.9417 59.1880 32.2014 176.4734 34 E 4.3307 8.2116 115.0102 57.1900 32.6630 175.3794 *36 I 3.9044 7.4342 120.1581 60.4532 38.7477 174.3153 37 P 4.4109 0.0000 0.0000 61.8042 32.2058 175.4849 38 P 4.2438 0.0000 0.0000 65.9218 31.3153 178.1335 39 D 4.5277 8.0610 114.8730 55.1066 39.4888 176.5294 40 Q 4.4132 7.9447 117.9188 55.9087 29.5672 175.3347 41 Q 4.4759 7.8927 118.9108 54.6475 30.1825 174.5315 42 R 4.7729 8.3340 121.4317 54.5384 33.7574 173.4900 43 L 5.3386 8.5694 124.8144 53.0092 45.5246 175.2668 44 I 4.9921 8.6952 122.7399 59.4401 41.2177 174.2755 45 F 5.0184 8.7837 127.5937 56.4334 42.0772 174.8357 46 A 3.5936 9.3249 130.7615 53.2214 15.7849 177.3157 47 G 3.8780 8.2682 105.3797 46.1102 0.0000 173.4277 48 K 4.5312 7.7070 119.5985 53.9406 34.3164 175.1963 49 Q 4.5549 8.6202 125.6425 56.0935 29.6162 175.1279 50 L 4.0868 8.4968 126.9778 53.8930 43.1140 175.8816 51 E 4.6711 9.2310 122.7748 54.6435 31.6904 176.8099 52 D 4.3651 9.1185 123.9277 57.6694 41.0214 178.7723 53 G 3.8182 8.0407 104.3512 46.4229 0.0000 173.5042 54 R 4.4240 7.9495 120.1097 55.1237 31.7548 175.3682 55 T 5.0442 8.3392 109.7553 59.7893 71.2498 175.2793 56 L 4.1609 8.5662 122.7172 58.3960 41.5729 180.0812 57 S 4.1141 8.0055 112.3748 61.3541 62.0615 175.8902 58 D 4.3001 7.6441 120.4247 56.5804 39.1266 177.2358 59 Y 4.6085 7.6996 115.3749 56.4764 38.0990 175.1748 60 N 4.3286 8.0398 117.1992 54.3547 38.1424 174.0682 61 I 3.3709 7.0100 116.1883 60.6708 37.7399 175.6269 62 Q 4.5983 8.4645 123.5048 53.1549 32.4950 174.2385 63 K 4.0101 8.4962 119.0970 58.7130 32.1442 176.1687 64 E 3.6192 8.9852 124.1424 56.9030 27.7725 174.7569 65 S 4.5214 7.8675 115.6446 59.3657 64.2050 173.3297 66 T 5.1417 8.7370 118.9400 62.0373 70.4903 173.7257 67 L 4.9500 8.9625 126.6295 53.5612 44.8238 175.0900 68 H 5.3409 8.8942 118.7062 53.8357 31.5994 173.5776 69 L 4.7091 8.6954 124.1289 55.0214 42.0750 176.8610 70 V 4.6416 8.4759 115.4743 59.3344 35.9844 175.4554 71 L 4.1940 8.4398 121.6337 54.7008 42.3318 177.5168 72 R 4.1326 8.3806 120.1208 56.6377 30.0484 176.1644 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 1 L 8.04 4.28 0.00 1.74 1.77 0.88 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 2 Q 8.40 4.89 0.00 1.94 1.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.59 0.00 0.00 0.00 0.00 0.00 2.25 2.42 0.00 3 I 9.02 4.57 1.83 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.99 0.76 0.00 0.00 4 F 8.82 5.47 0.00 3.08 2.90 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 5 V 8.91 4.85 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 1.09 0.00 0.00 0.94 0.00 0.00 6 K 9.13 4.90 0.00 1.74 1.75 0.00 1.73 0.00 0.00 1.69 0.00 0.00 2.85 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.57 7.81 7 T 8.70 4.71 4.25 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 0.00 0.00 0.00 1.25 0.00 0.00 8 L 8.39 4.05 0.00 1.66 1.78 0.93 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.61 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 1.21 0.00 0.00 10 G 8.16 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 0.00 0.00 0.00 11 K 7.62 4.02 0.00 1.84 1.70 0.00 1.63 0.00 0.00 1.74 0.00 0.00 3.09 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.44 1.42 7.81 12 T 8.37 5.02 4.19 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 1.13 0.00 0.00 13 I 8.88 4.70 1.91 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.30 0.97 0.00 0.00 14 T 8.53 5.16 4.30 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 1.11 0.00 0.00 15 L 8.76 4.80 0.00 1.47 1.47 0.90 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.67 4.90 0.00 1.92 1.82 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 2.20 2.35 0.00 17 V 8.61 4.69 2.04 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 0.69 0.00 0.00 0.94 0.00 0.00 18 E 9.27 4.72 0.00 1.87 1.82 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 2.23 2.21 0.00 19 P 0.00 4.13 0.00 2.19 2.28 0.00 3.65 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.97 0.00 20 S 7.81 4.62 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 21 D 8.02 4.44 0.00 2.84 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 22 T 8.20 4.68 4.45 0.00 0.00 0.00 0.00 0.00 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 23 I 8.54 3.75 2.19 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.17 0.91 0.00 0.00 24 E 8.26 3.92 0.00 2.26 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 2.31 2.41 0.00 25 N 8.26 4.35 0.00 2.97 2.84 0.00 0.00 6.69 6.96 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 26 V 7.81 3.60 2.21 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 1.09 0.00 0.00 0.96 0.00 0.00 27 K 8.69 4.31 0.00 2.00 1.85 0.00 1.81 0.00 0.00 1.89 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.60 1.50 7.81 28 A 7.98 4.01 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 29 K 8.02 3.98 0.00 1.99 1.86 0.00 1.65 0.00 0.00 1.63 0.00 0.00 2.92 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.61 7.81 30 I 8.04 3.73 2.15 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 0.72 0.92 0.00 0.00 31 Q 8.02 4.05 0.00 2.18 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.98 0.00 0.00 0.00 0.00 0.00 2.37 2.53 0.00 32 D 7.83 4.49 0.00 2.88 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 33 K 7.79 4.23 0.00 1.88 1.87 0.00 1.67 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.54 1.63 7.81 34 E 8.21 4.33 0.00 2.04 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 2.24 2.39 0.00 *36 I 7.43 3.90 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.48 0.91 0.00 0.00 37 P 0.00 4.41 0.00 2.31 1.97 0.00 3.68 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.11 0.00 38 P 0.00 4.24 0.00 2.17 2.12 0.00 3.60 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.10 0.00 39 D 8.06 4.53 0.00 2.79 2.80 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 0.00 0.00 0.00 40 Q 7.94 4.41 0.00 2.16 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.74 0.00 0.00 0.00 0.00 0.00 2.32 2.31 0.00 41 Q 7.89 4.48 0.00 2.31 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.92 6.77 0.00 0.00 0.00 0.00 0.00 2.33 2.48 0.00 42 R 8.33 4.77 0.00 1.83 1.90 0.00 3.11 0.00 0.00 3.50 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.63 0.00 43 L 8.57 5.34 0.00 1.56 1.48 0.91 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.70 4.99 1.91 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 1.14 0.97 0.00 0.00 45 F 8.78 5.02 0.00 3.00 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 46 A 9.32 3.59 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.27 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 48 K 7.71 4.53 0.00 1.83 1.77 0.00 1.86 0.00 0.00 1.66 0.00 0.00 3.18 0.00 0.00 3.26 0.00 0.00 0.00 0.00 1.41 1.68 7.81 49 Q 8.62 4.55 0.00 2.06 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.85 0.00 0.00 0.00 0.00 0.00 2.34 2.38 0.00 50 L 8.50 4.09 0.00 1.43 1.28 0.76 -0.09 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 E 9.23 4.67 0.00 2.04 1.91 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 2.30 2.37 0.00 52 D 9.12 4.37 0.00 2.76 2.93 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 53 G 8.04 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 0.00 0.00 0.00 54 R 7.95 4.42 0.00 2.16 1.79 0.00 3.07 0.00 0.00 3.24 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.73 0.00 55 T 8.34 5.04 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 1.26 0.00 0.00 56 L 8.57 4.16 0.00 1.88 1.71 0.86 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.01 4.11 0.00 4.00 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 58 D 7.64 4.30 0.00 2.40 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 0.00 0.00 0.00 0.00 59 Y 7.70 4.61 0.00 3.17 3.05 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 60 N 8.04 4.33 0.00 2.92 3.00 0.00 0.00 7.14 7.35 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 61 I 7.01 3.37 1.79 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.04 0.60 0.00 0.00 62 Q 8.46 4.60 0.00 2.07 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.89 6.92 0.00 0.00 0.00 0.00 0.00 2.25 2.47 0.00 63 K 8.50 4.01 0.00 1.65 1.73 0.00 1.90 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.41 1.53 7.81 64 E 8.99 3.62 0.00 2.23 2.33 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 2.16 2.27 0.00 65 S 7.87 4.52 0.00 3.70 3.73 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 66 T 8.74 5.14 4.34 0.00 0.00 0.00 0.00 0.00 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 67 L 8.96 4.95 0.00 1.58 1.57 0.86 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.89 5.34 0.00 3.05 3.19 0.00 5.62 0.00 0.00 0.00 0.00 6.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.70 4.71 0.00 1.68 1.61 0.93 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.48 4.64 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 0.69 0.00 0.00 0.99 0.00 0.00 71 L 8.44 4.19 0.00 1.63 1.60 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.38 4.13 0.00 1.77 1.80 0.00 3.27 0.00 0.00 3.27 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.62 0.00 * Residues marked with a * may have inaccurate shift predictions.