NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 F 5.3826 8.5498 122.2288 58.5522 39.5723 173.4061 2 D 4.9773 7.9391 129.7265 50.9155 41.8703 175.0945 3 L 3.7677 8.4016 119.5591 56.8307 42.4458 180.0637 4 N 4.4356 8.2918 117.8838 56.2165 38.7732 176.7304 5 D 4.4988 8.1421 119.5200 57.7077 40.9935 178.8045 6 F 4.6268 7.7532 119.3981 61.0863 39.0634 176.9152 7 L 3.8203 8.1666 119.9521 57.9629 41.9338 178.3677 8 E 4.1300 7.9695 117.9025 57.8948 29.6785 177.5132 9 Q 4.0026 7.1622 120.5271 56.2403 29.0337 176.8656 *23 K 4.2389 8.6923 125.3696 54.8667 33.6602 175.5835 24 V 3.5709 7.7911 120.4881 64.3245 32.1365 182.7746 25 L 4.0391 8.2071 120.1467 58.7520 41.1293 184.6268 26 V 3.8211 7.5746 119.3725 64.5701 31.6540 181.3693 27 R 4.3700 7.6479 118.1229 56.3020 28.8759 180.1048 *29 E 4.1907 8.4182 121.3819 56.9932 31.3445 177.4434 30 A 3.9825 8.0609 119.1906 55.2177 18.5993 179.3703 31 I 3.7980 7.9016 118.1476 64.8112 37.0458 178.8633 32 I 3.7679 7.6570 118.4528 64.1832 37.0661 177.4448 33 N 4.5615 8.2115 115.2202 54.1717 39.2301 176.0391 34 S 4.6627 7.5959 118.2238 56.0248 62.3464 174.1095 *36 T 4.2895 7.9743 117.2212 61.5602 70.1296 176.6181 *38 K 4.2539 8.9405 120.3667 56.3134 34.0622 177.5033 39 E 3.9729 7.9823 117.9067 59.2889 29.3032 179.4337 40 R 3.9144 7.9423 117.4240 58.2986 29.8696 178.3763 41 A 4.4217 7.6822 119.1688 52.4708 21.0123 177.1488 42 K 4.6153 8.0787 117.5124 53.5970 32.3106 174.6200 43 P 4.2988 0.0000 0.0000 64.7422 32.0462 178.9068 44 E 4.0448 8.1564 115.2758 58.9984 29.6329 177.8178 45 I 3.8321 7.8703 110.6399 61.7670 37.4265 176.4316 46 I 4.1198 7.3305 122.8851 60.4856 36.1860 174.9849 47 K 4.7321 7.9450 128.3544 54.7400 34.4399 176.2102 48 G 3.8268 8.6014 104.2854 49.5309 0.0000 175.1470 49 S 4.1044 7.9941 114.6574 60.8511 62.4699 176.7082 50 R 3.9113 7.9309 119.9685 59.1507 29.7834 178.8252 51 K 3.8916 8.3316 118.5895 59.7172 32.0298 179.4689 52 R 3.8554 8.1080 118.0698 59.1492 29.9990 178.9962 53 R 3.8616 7.9770 118.3930 59.6230 30.0797 178.4021 54 I 3.6054 8.1521 119.5537 64.2404 36.9167 177.8375 55 A 3.9707 8.5827 121.1642 55.6815 18.5506 179.3229 56 A 4.1771 8.3448 118.9813 55.1978 18.2381 180.0411 57 G 3.7147 8.4005 104.0200 46.8345 0.0000 174.4182 58 S 4.6197 7.9760 114.3190 57.4729 63.8244 174.4603 59 G 3.7536 7.5399 106.0334 47.3310 0.0000 174.1330 *61 Q 4.0520 7.3454 117.9959 55.4229 30.8783 175.4377 62 V 3.5886 8.5138 123.4853 66.4325 31.3854 178.1957 63 Q 4.0120 8.1918 116.5917 59.6275 28.0119 178.6309 64 D 4.3191 8.3137 120.8045 57.0489 40.8664 178.6568 65 V 3.5899 7.8006 118.2420 66.2702 31.4325 177.5008 66 N 4.4210 8.4580 118.5267 57.0323 38.3531 178.1501 67 R 3.9663 7.9400 121.9088 61.3325 29.5183 180.4357 68 L 4.2563 8.1421 121.7017 58.1895 42.0873 179.2095 69 L 4.1009 8.4380 119.2599 57.4326 41.6414 179.3010 70 K 3.8885 8.7511 120.5397 59.6713 31.9358 178.7104 71 Q 3.9756 8.2954 117.0356 59.1712 28.8324 178.1415 72 F 3.2347 7.9220 120.1817 61.1437 39.4164 176.6040 73 D 4.1664 8.0368 117.4152 57.1625 40.8836 179.6763 74 D 4.5951 7.5295 118.5531 55.0932 40.8512 178.4725 *76 Q 4.2929 7.9912 118.2905 55.1201 30.0938 178.6600 77 R 3.9151 7.5432 123.6424 56.8419 28.9620 177.6022 *80 K 4.1709 7.8669 127.5106 53.0787 33.4005 175.8790 81 K 4.1483 7.5086 124.0075 57.2471 32.9296 176.4623 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 F 8.55 5.38 0.00 2.98 3.14 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 0.00 2 D 7.94 4.98 0.00 3.08 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 3 L 8.40 3.77 0.00 1.51 1.51 0.67 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 4 N 8.29 4.44 0.00 2.96 2.81 0.00 0.00 6.88 7.57 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 5 D 8.14 4.50 0.00 2.95 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 6 F 7.75 4.63 0.00 3.12 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 7 L 8.17 3.82 0.00 1.70 1.89 0.86 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 8 E 7.97 4.13 0.00 2.18 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 2.36 2.52 0.00 9 Q 7.16 4.00 0.00 2.29 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.98 6.99 0.00 0.00 0.00 0.00 0.00 2.49 2.74 0.00 *23 K 8.69 4.24 0.00 1.71 1.82 0.00 1.79 0.00 0.00 1.85 0.00 0.00 2.85 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.01 7.81 24 V 7.79 3.57 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 0.67 0.00 0.00 0.93 0.00 0.00 25 L 8.21 4.04 0.00 1.66 1.62 0.92 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 26 V 7.57 3.82 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 0.63 0.00 0.00 0.93 0.00 0.00 27 R 7.65 4.37 0.00 1.70 1.92 0.00 3.26 0.00 0.00 3.09 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.44 0.00 *29 E 8.42 4.19 0.00 2.08 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 0.00 2.24 2.27 0.00 30 A 8.06 3.98 1.38 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 0.00 0.00 0.00 0.00 0.00 0.00 31 I 7.90 3.80 1.89 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 1.53 0.79 0.92 0.00 0.00 32 I 7.66 3.77 1.96 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.48 0.86 0.00 0.00 33 N 8.21 4.56 0.00 2.91 2.85 0.00 0.00 6.91 8.35 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 34 S 7.60 4.66 0.00 3.97 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *36 T 7.97 4.29 4.22 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 1.19 0.00 0.00 *38 K 8.94 4.25 0.00 1.85 1.92 0.00 1.65 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.41 1.46 7.81 39 E 7.98 3.97 0.00 2.18 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 2.30 2.32 0.00 40 R 7.94 3.91 0.00 1.76 1.86 0.00 3.06 0.00 0.00 3.12 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.84 0.00 41 A 7.68 4.42 1.26 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 0.00 0.00 42 K 8.08 4.62 0.00 1.71 1.71 0.00 1.67 0.00 0.00 1.64 0.00 0.00 2.88 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.46 1.36 7.81 43 P 0.00 4.30 0.00 2.28 1.96 0.00 3.94 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.77 0.00 44 E 8.16 4.04 0.00 2.08 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 0.00 2.28 2.25 0.00 45 I 7.87 3.83 1.86 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.58 0.97 0.00 0.00 46 I 7.33 4.12 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 1.27 0.65 0.90 0.00 0.00 47 K 7.94 4.73 0.00 1.76 1.74 0.00 1.72 0.00 0.00 1.82 0.00 0.00 3.05 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.43 1.34 7.81 48 G 8.60 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 49 S 7.99 4.10 0.00 3.89 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 50 R 7.93 3.91 0.00 2.01 1.95 0.00 3.29 0.00 0.00 3.30 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.71 0.00 51 K 8.33 3.89 0.00 1.98 1.87 0.00 1.67 0.00 0.00 1.75 0.00 0.00 2.94 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.46 1.66 7.81 52 R 8.11 3.86 0.00 1.96 1.98 0.00 3.13 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.81 0.00 53 R 7.98 3.86 0.00 1.88 2.05 0.00 3.09 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.67 0.00 54 I 8.15 3.61 2.02 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.65 0.90 0.00 0.00 55 A 8.58 3.97 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 56 A 8.34 4.18 1.34 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 0.00 0.00 0.00 57 G 8.40 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 58 S 7.98 4.62 0.00 3.96 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.54 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.35 4.05 0.00 2.19 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.78 0.00 0.00 0.00 0.00 0.00 2.33 2.42 0.00 62 V 8.51 3.59 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 1.04 0.00 0.00 0.93 0.00 0.00 63 Q 8.19 4.01 0.00 2.32 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.69 0.00 0.00 0.00 0.00 0.00 2.42 2.48 0.00 64 D 8.31 4.32 0.00 2.90 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 65 V 7.80 3.59 2.27 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 1.09 0.00 0.00 0.93 0.00 0.00 66 N 8.46 4.42 0.00 2.98 2.88 0.00 0.00 7.20 7.21 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 67 R 7.94 3.97 0.00 1.83 1.94 0.00 3.28 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.51 0.00 68 L 8.14 4.26 0.00 1.83 2.02 1.05 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.44 4.10 0.00 1.88 1.75 0.93 0.51 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 70 K 8.75 3.89 0.00 1.94 1.99 0.00 1.53 0.00 0.00 1.66 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.55 7.81 71 Q 8.30 3.98 0.00 2.33 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.67 0.00 0.00 0.00 0.00 0.00 2.47 2.65 0.00 72 F 7.92 3.23 0.00 2.46 3.15 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 0.00 0.00 0.00 0.00 73 D 8.04 4.17 0.00 2.93 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 D 7.53 4.60 0.00 2.76 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *76 Q 7.99 4.29 0.00 2.10 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.83 7.31 0.00 0.00 0.00 0.00 0.00 2.18 1.96 0.00 77 R 7.54 3.92 0.00 1.87 1.90 0.00 3.10 0.00 0.00 3.22 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.69 0.00 *80 K 7.87 4.17 0.00 1.80 1.70 0.00 1.84 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.04 7.81 81 K 7.51 4.15 0.00 1.65 1.64 0.00 1.70 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.33 1.38 7.81 * Residues marked with a * may have inaccurate shift predictions.