NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 V 4.1038 7.9133 120.6505 62.9315 33.1295 174.0156 3 E 5.1058 8.4216 126.4049 54.6386 34.1246 172.6765 4 A 5.1721 8.8475 122.1193 51.4499 24.0389 174.7860 5 I 5.6083 8.6583 112.2641 57.7484 40.7942 175.4648 6 V 3.7794 8.4573 125.7281 63.6239 31.8127 175.5747 7 E 4.1509 9.1652 128.6625 56.8999 30.9953 175.8409 8 F 4.9103 7.9100 115.3221 55.3336 42.8059 174.8044 9 D 4.9537 8.8785 121.2149 54.6282 42.0627 175.4449 10 Y 4.9687 8.9419 123.0131 56.2959 42.4020 173.5225 11 Q 4.4389 8.3676 128.4456 54.3787 29.7705 174.8845 12 A 3.8536 8.1897 129.5874 52.5097 18.7393 176.8068 13 Q 4.3954 9.3398 121.7795 55.9513 29.1821 175.4043 14 H 4.9193 7.7020 114.4571 54.0794 32.8553 173.9064 15 D 4.4098 8.9798 122.4939 56.5110 39.0995 177.3062 16 D 4.7820 8.0876 116.8068 52.8668 39.7713 174.9290 17 E 5.1863 8.2362 119.4351 55.3214 31.5701 175.0520 18 L 4.6943 9.0396 125.4848 54.0691 43.4092 175.9436 19 T 4.6276 8.6438 123.7690 63.0401 69.4326 174.1154 20 I 4.9001 8.7798 119.3968 59.1680 41.4885 174.3387 21 S 4.9810 9.0444 117.0960 56.0597 65.9443 173.3042 22 V 3.8284 8.6907 125.0338 64.7910 31.6670 175.3737 23 G 4.1273 8.9613 115.1964 45.4439 0.0000 174.0054 24 E 4.1006 7.9045 118.8324 56.7777 30.7728 176.3416 25 I 4.7171 8.2338 123.7219 60.3313 38.7084 175.0102 26 I 4.5898 9.3853 129.4765 60.0473 39.1763 174.8899 27 T 4.9043 8.6203 120.7691 60.1433 71.6702 172.9571 28 N 4.4428 8.8608 116.9924 54.0871 36.0875 174.6253 29 I 4.4248 7.7556 119.4464 61.4779 37.9008 175.7990 30 R 4.4749 9.2235 123.8131 54.1302 31.5894 175.8795 31 K 4.0684 8.3641 123.2162 55.7973 33.4801 176.1913 32 E 4.7039 8.8473 116.8288 55.6303 32.2409 175.6020 33 D 4.5365 9.0471 126.6344 55.7444 41.4679 176.4812 34 G 3.9978 9.4450 108.3842 45.3377 0.0000 175.0892 35 G 4.0529 9.1018 107.8980 44.5541 0.0000 172.5450 36 W 5.1194 7.6715 117.6682 54.3820 32.8331 174.5181 37 W 5.0894 8.7149 123.1826 54.7478 33.0999 173.7880 38 E 5.3068 8.0958 122.3397 54.0596 31.3831 175.2496 39 G 4.5495 8.7910 112.9852 45.5682 0.0000 170.2332 40 Q 5.1088 9.2259 119.6490 54.4822 32.9089 174.5191 41 I 4.8390 8.5790 125.6538 59.5275 41.2150 174.7710 42 N 3.9668 9.1050 123.3917 54.9830 37.4171 175.6355 43 G 3.9846 8.8761 115.4940 46.0894 0.0000 172.3803 44 R 4.5115 8.1150 121.5052 54.7374 31.3985 174.8878 45 R 5.1446 8.6157 123.7415 54.4798 34.0583 174.4124 46 G 4.1032 7.8470 108.4432 46.8042 0.0000 170.9302 47 L 5.4520 7.9897 119.7981 53.4432 43.7264 176.3710 48 F 5.5154 8.7161 117.7203 54.3088 42.2216 172.1320 49 P 4.1406 0.0000 0.0000 61.5463 31.4333 177.1964 50 D 3.9666 7.7755 123.3036 55.6869 39.1903 177.3675 51 N 4.5443 7.6537 114.5872 53.6959 37.6400 175.1759 52 F 4.6817 8.1801 117.8932 57.9621 39.6048 175.2120 53 V 5.1095 7.6620 112.6444 59.9049 36.1947 174.5711 54 R 4.7273 8.8087 121.1060 54.3735 32.6874 175.1763 55 E 4.5688 8.9777 125.3143 55.6231 30.2629 176.4008 56 I 3.8971 8.1941 128.6860 61.4830 37.9570 175.7424 57 K 4.0414 8.8021 128.3507 58.7977 32.9577 177.0166 *58 K 4.1330 7.8607 122.7058 54.7448 32.3269 177.0843 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 V 7.91 4.10 2.14 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 0.80 0.00 0.00 0.83 0.00 0.00 3 E 8.42 5.11 0.00 2.05 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 2.28 2.45 0.00 4 A 8.85 5.17 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 5 I 8.66 5.61 1.86 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 1.09 1.54 0.91 0.00 0.00 6 V 8.46 3.78 2.23 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 1.11 0.00 0.00 0.98 0.00 0.00 7 E 9.17 4.15 0.00 1.91 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 1.47 1.88 0.00 8 F 7.91 4.91 0.00 2.36 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 D 8.88 4.95 0.00 2.67 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 Y 8.94 4.97 0.00 3.13 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 11 Q 8.37 4.44 0.00 1.98 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.68 0.00 0.00 0.00 0.00 0.00 2.22 2.27 0.00 12 A 8.19 3.85 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 13 Q 9.34 4.40 0.00 2.03 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.57 0.00 0.00 0.00 0.00 0.00 2.31 2.47 0.00 14 H 7.70 4.92 0.00 3.21 3.19 0.00 5.65 0.00 0.00 0.00 0.00 6.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 D 8.98 4.41 0.00 2.79 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 D 8.09 4.78 0.00 2.87 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 17 E 8.24 5.19 0.00 2.13 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 0.00 2.65 2.25 0.00 18 L 9.04 4.69 0.00 1.93 1.94 1.02 1.08 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 19 T 8.64 4.63 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 1.27 0.00 0.00 20 I 8.78 4.90 1.85 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.03 0.84 0.00 0.00 21 S 9.04 4.98 0.00 3.88 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 22 V 8.69 3.83 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 0.79 0.00 0.00 0.99 0.00 0.00 23 G 8.96 4.13 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 E 7.90 4.10 0.00 2.02 1.87 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 2.32 2.43 0.00 25 I 8.23 4.72 1.87 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 1.34 0.79 0.95 0.00 0.00 26 I 9.39 4.59 1.85 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.52 0.86 0.00 0.00 27 T 8.62 4.90 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 1.30 0.00 0.00 28 N 8.86 4.44 0.00 2.95 2.90 0.00 0.00 6.92 7.45 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 29 I 7.76 4.42 1.86 0.00 0.00 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 1.57 0.53 0.94 0.00 0.00 30 R 9.22 4.47 0.00 1.74 1.98 0.00 2.79 0.00 0.00 3.32 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.55 0.00 31 K 8.36 4.07 0.00 1.45 1.70 0.00 1.52 0.00 0.00 1.40 0.00 0.00 2.13 0.00 0.00 2.43 0.00 0.00 0.00 0.00 0.30 0.66 7.81 32 E 8.85 4.70 0.00 1.91 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 2.12 2.30 0.00 33 D 9.05 4.54 0.00 2.75 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.45 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 0.00 0.00 0.00 35 G 9.10 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 0.00 0.00 0.00 36 W 7.67 5.12 0.00 3.02 2.97 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 37 W 8.71 5.09 0.00 2.33 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 38 E 8.10 5.31 0.00 2.04 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 2.27 2.15 0.00 39 G 8.79 4.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 9.23 5.11 0.00 2.13 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.93 6.71 0.00 0.00 0.00 0.00 0.00 2.27 2.63 0.00 41 I 8.58 4.84 1.89 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.60 0.96 0.00 0.00 42 N 9.11 3.97 0.00 2.86 2.09 0.00 0.00 6.86 7.65 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 43 G 8.88 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 44 R 8.11 4.51 0.00 1.87 1.83 0.00 3.06 0.00 0.00 3.13 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.57 0.00 45 R 8.62 5.14 0.00 1.86 1.78 0.00 3.45 0.00 0.00 3.27 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.97 0.00 46 G 7.85 4.10 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 0.00 0.00 0.00 47 L 7.99 5.45 0.00 1.72 1.82 0.83 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 48 F 8.72 5.52 0.00 3.14 3.45 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 0.00 49 P 0.00 4.14 0.00 1.21 0.49 0.00 3.26 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.44 0.00 50 D 7.78 3.97 0.00 1.58 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 N 7.65 4.54 0.00 2.77 2.82 0.00 0.00 5.98 7.43 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 52 F 8.18 4.68 0.00 3.24 3.19 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 53 V 7.66 5.11 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 0.61 0.00 0.00 1.28 0.00 0.00 54 R 8.81 4.73 0.00 1.72 1.85 0.00 3.32 0.00 0.00 3.14 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.68 0.00 55 E 8.98 4.57 0.00 2.27 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 2.33 2.52 0.00 56 I 8.19 3.90 1.89 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 1.20 0.68 0.92 0.00 0.00 57 K 8.80 4.04 0.00 1.72 1.82 0.00 1.82 0.00 0.00 1.75 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.37 1.42 7.81 *58 K 7.86 4.13 0.00 1.56 1.61 0.00 1.66 0.00 0.00 1.74 0.00 0.00 3.14 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.50 7.81 * Residues marked with a * may have inaccurate shift predictions.