NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.4490 0.0000 0.0000 62.9721 32.0958 176.1215 3 S 4.3749 9.3733 123.0555 57.6372 65.9768 172.0427 4 E 3.9617 9.3665 122.9314 59.6667 29.6230 181.0769 5 K 4.0964 7.9750 117.9444 59.4142 32.0663 179.1651 6 E 4.0274 8.1160 118.5705 59.4214 29.3913 179.4786 7 I 3.7110 7.6914 119.6015 64.0892 37.1494 178.2305 8 L 3.9029 7.8768 121.2287 58.2022 41.9032 178.7556 9 D 4.2857 8.5788 118.9368 57.3169 40.8124 178.3559 10 A 3.9911 8.2054 121.5219 55.4878 18.3313 179.4981 11 L 3.9433 8.3882 117.4983 58.3247 41.5865 180.1374 12 S 4.2588 7.9991 114.9338 61.1306 62.5377 176.5112 13 K 3.8946 8.2440 122.0437 59.4882 32.1865 178.6006 14 V 3.6228 7.8098 118.3191 66.1994 31.2300 176.9250 15 Y 4.1597 8.2032 118.4016 60.9880 38.7029 178.2585 16 S 4.2190 8.2449 112.2145 58.9930 63.5618 174.1597 17 E 4.0848 7.8560 124.6770 56.1141 30.1158 177.4816 18 Q 3.9543 8.9556 123.0134 59.5802 28.5568 180.0193 19 V 3.7010 7.6405 111.3673 64.1687 31.8807 178.2697 20 I 3.9548 7.4615 119.3555 64.3313 36.9360 178.0997 21 Q 3.8733 8.3703 117.9299 58.7119 28.5980 178.1664 22 A 4.4752 7.9582 119.2662 52.1337 18.7419 176.5632 23 D 4.7995 7.8560 117.4723 51.6460 42.8574 175.8290 24 D 4.3926 8.8067 128.0611 57.4107 40.8079 178.2546 25 Y 3.9773 8.0521 119.5691 60.7968 38.9341 177.6580 26 F 3.9753 8.4263 118.7496 60.2939 39.0227 177.5368 27 R 3.9425 8.4144 118.7709 59.5686 29.8054 178.4188 28 Q 4.0554 7.9171 118.9674 59.1391 29.1215 177.4172 29 A 3.8755 7.6833 121.8072 55.6270 18.2914 179.6225 30 I 3.6631 8.1393 118.0454 64.5400 37.2346 178.4528 31 F 4.0510 8.3672 121.4175 61.3106 39.2006 177.1086 32 E 3.6107 8.4923 118.5802 58.9936 29.2417 179.1521 33 L 3.8695 7.9315 118.7945 57.8389 41.6900 179.4236 34 A 3.8731 8.2058 120.9664 55.3170 18.2107 179.9011 35 S 3.8647 7.6902 113.6027 61.4768 62.7926 176.7095 36 Q 3.8434 7.9529 122.3846 58.9002 28.7939 177.7823 37 L 3.9887 7.9778 121.4874 58.2084 41.9376 178.2253 38 E 3.8505 8.1412 118.4140 59.7680 29.5515 178.5372 39 K 4.0251 7.9561 118.2579 58.9267 32.4670 177.9799 40 E 4.2745 8.8931 119.2065 55.5168 30.3897 177.6831 41 G 4.1455 8.8305 107.5864 47.1797 0.0000 176.9108 *43 S 4.2238 8.3946 118.9472 57.3448 65.0755 173.4986 44 S 4.0376 8.4933 116.9068 61.8291 61.9250 176.1778 45 L 3.9163 7.9607 121.9621 58.3946 41.7635 178.6777 46 L 3.9152 7.8623 119.4432 57.8512 41.9380 178.5755 47 A 3.9827 8.2163 120.9904 55.5888 18.2816 179.6895 48 T 3.8312 7.9241 114.0217 66.7289 68.5524 177.0435 49 K 3.9821 8.2160 120.3214 59.5444 32.0823 179.5533 50 I 3.7104 8.1642 120.4509 64.2733 37.0074 177.6246 51 D 4.3850 8.4281 119.3942 57.8189 40.9883 178.7881 52 S 4.1449 8.2601 115.2839 61.5600 62.7701 176.5675 53 L 4.1487 8.0895 122.8976 58.3409 41.8835 179.1516 54 I 3.7720 8.3004 120.2263 64.2669 37.0391 177.8771 55 N 4.2866 8.8170 117.8123 56.5906 38.4403 177.0543 56 Q 4.0146 8.2506 120.5473 59.3338 29.1626 177.7245 57 Y 3.3654 8.4621 120.7482 60.5322 38.8545 177.9948 58 I 3.4603 8.1204 120.9860 64.5030 37.2852 178.5505 59 L 3.5348 8.1066 119.9849 57.8871 41.1380 179.7876 60 T 3.8715 7.5912 115.0403 65.9132 68.4590 175.5154 61 H 4.5252 7.6347 116.4928 54.3222 29.1122 174.9772 62 Q 3.4286 8.2841 117.4277 57.2482 26.6402 174.6450 63 F 3.9398 7.6226 112.2941 58.2299 37.1972 176.0511 64 D 4.8179 8.0447 122.2923 52.5492 39.5574 174.8929 65 A 4.8017 8.0265 124.8079 48.9282 22.7592 174.5840 66 P 4.4906 0.0000 0.0000 62.1578 32.4273 177.4185 67 K 4.0396 8.9627 121.3141 60.1863 31.7948 179.0476 68 S 4.3005 8.1245 113.6661 61.4814 62.6965 176.5947 69 I 3.5109 7.6569 123.3959 64.2535 36.8191 178.3985 70 F 4.3761 7.9514 118.1425 60.5711 38.7701 177.0317 71 D 4.3957 8.8795 118.9499 57.2848 40.6670 178.2133 72 L 3.8711 8.1426 120.7098 58.6179 42.0172 178.9136 73 S 4.0844 8.4512 113.0258 61.6002 62.2067 176.1895 74 R 3.9213 8.1927 120.9769 59.4658 29.8224 178.3773 75 L 3.9763 7.9019 118.6507 58.1337 41.4708 180.0335 76 V 3.8515 7.6404 110.5936 63.8494 31.5672 178.4615 77 K 4.1352 8.0862 118.0546 59.6382 31.9026 178.9829 78 T 4.0108 7.7482 115.0931 64.7694 68.5658 174.4022 79 K 4.0361 7.5171 121.7816 57.3135 34.2292 174.8351 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 P 0.00 4.45 0.00 2.20 2.17 0.00 3.72 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.97 0.00 3 S 9.37 4.37 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 4 E 9.37 3.96 0.00 2.02 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 2.39 2.40 0.00 5 K 7.97 4.10 0.00 1.79 1.85 0.00 1.66 0.00 0.00 1.81 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.52 1.52 7.81 6 E 8.12 4.03 0.00 2.17 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 2.33 2.35 0.00 7 I 7.69 3.71 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 1.41 0.72 0.90 0.00 0.00 8 L 7.88 3.90 0.00 1.86 1.80 0.86 1.26 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 9 D 8.58 4.29 0.00 2.85 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 10 A 8.21 3.99 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 11 L 8.39 3.94 0.00 1.79 1.72 0.88 0.92 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 S 8.00 4.26 0.00 4.05 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 13 K 8.24 3.89 0.00 1.83 1.96 0.00 1.82 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.46 7.81 14 V 7.81 3.62 2.19 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 0.86 0.00 0.00 0.87 0.00 0.00 15 Y 8.20 4.16 0.00 2.98 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 16 S 8.24 4.22 0.00 4.06 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 17 E 7.86 4.08 0.00 2.01 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 2.52 2.30 0.00 18 Q 8.96 3.95 0.00 2.06 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.90 0.00 0.00 0.00 0.00 0.00 2.43 2.44 0.00 19 V 7.64 3.70 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 0.78 0.00 0.00 0.89 0.00 0.00 20 I 7.46 3.95 1.94 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.82 0.87 0.00 0.00 21 Q 8.37 3.87 0.00 2.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.95 0.00 0.00 0.00 0.00 0.00 2.35 2.34 0.00 22 A 7.96 4.48 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 23 D 7.86 4.80 0.00 2.93 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 D 8.81 4.39 0.00 2.78 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 25 Y 8.05 3.98 0.00 2.99 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 26 F 8.43 3.98 0.00 3.27 3.09 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.41 3.94 0.00 2.17 1.95 0.00 2.98 0.00 0.00 2.98 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.46 0.00 28 Q 7.92 4.06 0.00 2.22 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.49 0.00 0.00 0.00 0.00 0.00 2.55 2.48 0.00 29 A 7.68 3.88 1.02 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 0.00 0.00 0.00 0.00 0.00 30 I 8.14 3.66 2.06 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 1.68 0.84 1.03 0.00 0.00 31 F 8.37 4.05 0.00 3.31 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 E 8.49 3.61 0.00 2.11 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 0.00 2.33 2.69 0.00 33 L 7.93 3.87 0.00 1.76 1.67 0.92 0.58 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 34 A 8.21 3.87 1.17 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 0.00 0.00 35 S 7.69 3.86 0.00 3.62 3.62 0.00 0.00 0.00 0.00 0.00 0.00 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 7.95 3.84 0.00 2.05 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.80 0.00 0.00 0.00 0.00 0.00 2.31 2.31 0.00 37 L 7.98 3.99 0.00 1.87 1.69 0.88 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 38 E 8.14 3.85 0.00 2.00 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 2.28 2.30 0.00 39 K 7.96 4.03 0.00 1.74 1.84 0.00 1.81 0.00 0.00 1.66 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.42 1.44 7.81 40 E 8.89 4.27 0.00 2.03 1.95 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 2.28 2.28 0.00 41 G 8.83 4.15 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 0.00 0.00 0.00 *43 S 8.39 4.22 0.00 4.08 4.04 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 44 S 8.49 4.04 0.00 3.90 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 45 L 7.96 3.92 0.00 1.79 1.66 0.92 0.49 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 46 L 7.86 3.92 0.00 1.82 1.79 0.89 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 47 A 8.22 3.98 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 48 T 7.92 3.83 4.50 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 1.23 0.00 0.00 49 K 8.22 3.98 0.00 1.92 1.86 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.70 7.81 50 I 8.16 3.71 1.87 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 1.39 0.65 0.91 0.00 0.00 51 D 8.43 4.39 0.00 2.89 2.88 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 52 S 8.26 4.14 0.00 4.09 3.95 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 53 L 8.09 4.15 0.00 1.85 1.88 1.06 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 54 I 8.30 3.77 1.88 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.62 0.87 0.00 0.00 55 N 8.82 4.29 0.00 2.87 2.93 0.00 0.00 6.67 8.03 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 56 Q 8.25 4.01 0.00 2.26 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.81 0.00 0.00 0.00 0.00 0.00 2.93 2.58 0.00 57 Y 8.46 3.37 0.00 2.72 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 I 8.12 3.46 1.85 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.80 0.73 0.00 0.00 59 L 8.11 3.53 0.00 1.58 1.60 0.94 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 60 T 7.59 3.87 4.14 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 1.06 0.00 0.00 61 H 7.63 4.53 0.00 2.91 3.27 0.00 5.77 0.00 0.00 0.00 0.00 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 Q 8.28 3.43 0.00 2.23 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.26 6.18 0.00 0.00 0.00 0.00 0.00 2.26 2.47 0.00 63 F 7.62 3.94 0.00 3.39 3.47 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.04 4.82 0.00 2.69 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 65 A 8.03 4.80 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 66 P 0.00 4.49 0.00 2.13 1.97 0.00 3.47 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 2.01 2.05 0.00 67 K 8.96 4.04 0.00 1.88 1.88 0.00 1.75 0.00 0.00 1.90 0.00 0.00 3.03 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.74 1.60 7.81 68 S 8.12 4.30 0.00 4.06 4.11 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 69 I 7.66 3.51 1.66 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.19 0.48 0.00 0.00 70 F 7.95 4.38 0.00 3.27 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 71 D 8.88 4.40 0.00 2.76 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 72 L 8.14 3.87 0.00 1.76 1.87 0.91 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 73 S 8.45 4.08 0.00 3.95 4.15 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 74 R 8.19 3.92 0.00 2.07 2.19 0.00 3.18 0.00 0.00 3.19 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.71 0.00 75 L 7.90 3.98 0.00 1.90 1.71 0.93 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 76 V 7.64 3.85 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 1.04 0.00 0.00 77 K 8.09 4.14 0.00 1.96 1.91 0.00 1.78 0.00 0.00 1.76 0.00 0.00 3.09 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.51 1.65 7.81 78 T 7.75 4.01 4.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 79 K 7.52 4.04 0.00 1.74 1.64 0.00 1.74 0.00 0.00 1.75 0.00 0.00 3.02 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.25 1.23 7.81 * Residues marked with a * may have inaccurate shift predictions.