NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4651 8.2893 120.3352 55.1255 33.7060 175.9403 2 S 4.3858 8.2896 118.0558 56.9845 65.8015 173.1755 3 Y 4.2753 9.3204 122.2216 61.0996 38.9185 178.6453 4 E 3.6799 8.1876 119.0255 59.3878 29.6261 179.4258 5 K 4.0727 7.8877 118.6114 59.4697 32.0759 179.1262 6 E 4.0245 8.2299 119.2931 58.9572 29.4564 178.6354 7 F 3.8903 8.3157 121.0151 61.2776 39.4921 177.2214 8 L 4.1875 8.2696 118.6433 57.3913 41.2999 179.5545 9 K 3.8962 7.9684 119.8636 59.5984 32.2065 178.6742 10 D 4.3240 8.1886 119.3137 57.1086 40.6347 178.5062 11 F 4.1112 8.1920 121.3539 61.4275 39.4353 176.8548 12 E 2.9229 7.6861 118.7343 59.0278 29.2786 178.5012 13 D 4.2896 8.1181 118.9799 56.8516 40.7462 178.5555 14 W 3.9815 8.3968 129.1451 60.3459 30.7470 178.2156 15 V 3.0450 8.0256 118.2104 65.8741 31.0678 178.0945 16 K 3.8634 8.0049 118.1552 59.6405 31.7870 179.4811 17 T 3.6617 7.6250 115.9158 66.7472 68.3521 176.7667 18 Q 3.5848 7.2869 119.8747 58.5748 28.2942 179.0527 19 I 3.6615 7.4102 120.8561 64.4049 37.2724 178.4769 20 Q 3.8845 7.7776 118.6992 58.8064 28.5989 178.8139 21 V 3.4520 7.9043 119.5911 66.3745 31.5123 177.9484 22 N 4.2729 8.4758 116.2144 55.9542 38.3355 177.6035 23 Q 3.9708 8.2844 120.1271 58.7977 28.8084 178.5554 24 L 3.9045 7.7825 120.8224 58.0166 42.0780 178.7998 25 A 3.7952 7.5646 120.2787 55.0903 18.0565 179.2367 26 M 4.1106 8.2743 116.8334 58.9671 32.3047 178.3767 27 A 4.1107 8.5053 121.2835 55.4533 18.2974 179.7587 28 T 3.8668 8.2457 114.1299 66.6169 68.7446 176.8835 29 S 4.3346 8.5004 116.3694 61.7317 63.7423 176.0123 30 Q 3.7164 8.6115 124.1956 58.6723 28.2760 178.1769 31 E 3.9183 7.7686 119.2701 59.5316 29.6662 178.2823 32 V 3.5874 7.7725 116.9948 65.7621 31.9380 176.2489 33 A 4.1661 7.0533 121.7177 51.6756 18.9711 176.7529 *38 D 4.6273 8.4238 118.3312 54.1789 43.3019 177.5135 39 E 3.9723 8.1085 119.0492 58.9964 29.4468 178.5301 40 R 3.8663 8.0765 117.5967 59.4948 30.1278 178.5800 41 A 4.0540 7.9717 119.6696 55.1129 18.3360 179.4553 42 K 3.9744 7.8612 117.6884 59.6500 32.2583 178.8348 43 D 4.3264 8.7067 119.4512 57.2436 40.6432 178.6713 44 A 3.6227 8.3440 121.6019 54.9437 18.4411 179.2956 45 F 4.1520 8.5061 119.4217 61.6906 39.4419 177.3727 46 I 3.6432 8.1687 119.5571 64.2030 36.9672 178.2977 47 R 3.7247 7.8531 119.4779 59.7116 29.8083 178.2586 48 Y 4.3340 7.5093 116.5486 61.1725 37.8514 178.1169 49 E 3.7571 8.3815 120.5827 59.0188 29.6047 178.8093 50 S 4.0202 8.1051 113.5386 61.1266 62.3703 176.3359 51 K 3.7999 7.9225 120.8167 59.1378 31.7876 178.9177 52 L 4.0681 8.1414 120.8619 58.3315 42.0509 178.3644 53 D 4.3249 8.2475 117.6378 57.5285 41.1979 178.2879 54 A 3.9674 7.6909 120.5371 55.4301 18.3315 179.2912 55 Y 4.4468 7.9830 115.3933 61.2115 37.7075 178.2749 56 E 4.0676 8.8590 119.2565 59.3706 29.8728 178.8367 57 F 4.2427 8.3029 120.4920 61.3890 39.5461 177.2152 58 L 4.0278 8.2049 118.3732 57.6583 41.1562 179.2433 59 L 4.3713 8.1637 120.6041 57.9970 41.9058 179.3311 60 G 3.3958 7.9103 106.0120 47.5285 0.0000 175.9635 61 K 3.5915 7.3920 120.3262 59.0452 31.9445 179.3166 62 F 4.2907 7.9241 117.8458 60.3118 38.6187 177.5030 63 D 4.3949 7.8241 118.9060 57.2117 40.5632 178.3242 64 N 4.2692 7.8244 116.7295 56.3774 38.4804 176.6809 65 Y 4.1792 7.8510 120.5305 60.8443 38.8090 178.3662 66 K 3.7772 8.2517 117.3011 58.2985 32.1898 177.8563 67 N 4.7554 7.6621 115.0249 52.3204 39.3978 175.8046 68 G 3.8804 7.9786 108.8644 45.1796 0.0000 174.1250 69 K 4.1978 7.7588 118.4963 55.3633 32.4927 176.7710 70 A 4.2804 8.3706 123.4097 51.8892 19.1965 178.7288 71 F 4.0401 8.9210 122.1225 61.6289 39.4309 176.6937 72 H 4.3511 8.3251 113.7005 57.8965 28.4868 175.3271 73 D 4.4067 7.4912 119.0570 54.3602 41.1715 175.4034 74 I 4.0712 7.8967 121.3011 58.9054 38.7687 174.0374 75 P 4.3261 0.0000 0.0000 62.8875 31.8274 175.3989 76 D 4.7774 8.2596 119.8771 53.3755 42.1393 176.7464 77 E 4.2483 8.4379 118.9639 56.5509 29.7647 175.5839 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 M 8.29 4.47 0.00 2.09 2.12 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.59 0.00 2 S 8.29 4.39 0.00 4.22 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 3 Y 9.32 4.28 0.00 3.04 3.04 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 4 E 8.19 3.68 0.00 2.10 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 2.37 2.33 0.00 5 K 7.89 4.07 0.00 1.84 1.98 0.00 1.75 0.00 0.00 1.68 0.00 0.00 3.02 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.66 1.55 7.81 6 E 8.23 4.02 0.00 2.15 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 0.00 2.35 2.35 0.00 7 F 8.32 3.89 0.00 2.84 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 8 L 8.27 4.19 0.00 1.83 1.51 0.07 0.40 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 9 K 7.97 3.90 0.00 1.89 1.95 0.00 1.66 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.55 1.47 7.81 10 D 8.19 4.32 0.00 2.47 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 11 F 8.19 4.11 0.00 3.13 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 12 E 7.69 2.92 0.00 1.16 1.62 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 2.06 1.92 0.00 13 D 8.12 4.29 0.00 2.86 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 14 W 8.40 3.98 0.00 3.43 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 V 8.03 3.05 2.29 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 1.13 0.00 0.00 1.58 0.00 0.00 16 K 8.00 3.86 0.00 1.90 1.76 0.00 1.64 0.00 0.00 1.59 0.00 0.00 2.91 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.40 1.56 7.81 17 T 7.63 3.66 4.07 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 0.99 0.00 0.00 18 Q 7.29 3.58 0.00 0.93 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.81 0.00 0.00 0.00 0.00 0.00 1.16 1.16 0.00 19 I 7.41 3.66 1.95 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 1.59 0.81 0.97 0.00 0.00 20 Q 7.78 3.88 0.00 2.18 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.77 0.00 0.00 0.00 0.00 0.00 2.32 2.43 0.00 21 V 7.90 3.45 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 0.91 0.00 0.00 0.80 0.00 0.00 22 N 8.48 4.27 0.00 2.90 3.03 0.00 0.00 7.12 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 23 Q 8.28 3.97 0.00 2.22 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.82 0.00 0.00 0.00 0.00 0.00 2.38 2.53 0.00 24 L 7.78 3.90 0.00 1.74 1.56 0.90 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 25 A 7.56 3.80 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 M 8.27 4.11 0.00 2.16 2.27 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.44 0.00 27 A 8.51 4.11 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 28 T 8.25 3.87 4.42 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 1.23 0.00 0.00 29 S 8.50 4.33 0.00 4.22 4.33 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 30 Q 8.61 3.72 0.00 2.04 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.76 0.00 0.00 0.00 0.00 0.00 2.28 2.06 0.00 31 E 7.77 3.92 0.00 2.16 2.16 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 2.34 2.39 0.00 32 V 7.77 3.59 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 0.80 0.00 0.00 0.95 0.00 0.00 33 A 7.05 4.17 1.22 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 0.00 0.00 *38 D 8.42 4.63 0.00 2.79 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 39 E 8.11 3.97 0.00 2.07 1.93 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 2.68 2.40 0.00 40 R 8.08 3.87 0.00 1.87 1.99 0.00 3.36 0.00 0.00 3.35 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.67 0.00 41 A 7.97 4.05 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 42 K 7.86 3.97 0.00 1.85 1.95 0.00 1.62 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.48 1.54 7.81 43 D 8.71 4.33 0.00 2.82 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 44 A 8.34 3.62 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 45 F 8.51 4.15 0.00 3.28 3.29 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 46 I 8.17 3.64 2.02 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.84 0.89 0.00 0.00 47 R 7.85 3.72 0.00 1.73 1.47 0.00 2.78 0.00 0.00 3.06 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.54 0.00 48 Y 7.51 4.33 0.00 2.93 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 49 E 8.38 3.76 0.00 1.18 1.57 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 0.00 2.14 2.23 0.00 50 S 8.11 4.02 0.00 3.95 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 51 K 7.92 3.80 0.00 2.14 1.99 0.00 1.92 0.00 0.00 1.81 0.00 0.00 3.04 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.45 1.63 7.81 52 L 8.14 4.07 0.00 1.89 1.85 0.99 1.27 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 53 D 8.25 4.32 0.00 2.90 2.82 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 54 A 7.69 3.97 1.07 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 0.00 0.00 55 Y 7.98 4.45 0.00 3.18 2.94 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 56 E 8.86 4.07 0.00 2.14 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 0.00 2.61 2.51 0.00 57 F 8.30 4.24 0.00 3.26 3.26 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 58 L 8.20 4.03 0.00 2.23 1.92 1.35 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 59 L 8.16 4.37 0.00 2.11 1.75 0.99 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 60 G 7.91 3.40 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 0.00 0.00 0.00 0.00 61 K 7.39 3.59 0.00 1.44 1.32 0.00 0.61 0.00 0.00 1.07 0.00 0.00 2.16 0.00 0.00 2.38 0.00 0.00 0.00 0.00 0.90 0.86 7.81 62 F 7.92 4.29 0.00 3.29 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 63 D 7.82 4.39 0.00 2.90 2.69 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 64 N 7.82 4.27 0.00 2.92 2.82 0.00 0.00 6.62 8.56 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 65 Y 7.85 4.18 0.00 3.14 3.31 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.25 3.78 0.00 1.88 1.83 0.00 1.76 0.00 0.00 1.78 0.00 0.00 3.21 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.53 1.85 7.81 67 N 7.66 4.76 0.00 2.78 2.80 0.00 0.00 7.06 8.21 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 68 G 7.98 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 69 K 7.76 4.20 0.00 1.86 1.89 0.00 1.80 0.00 0.00 1.68 0.00 0.00 2.78 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.46 1.36 7.81 70 A 8.37 4.28 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.92 4.04 0.00 2.96 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 H 8.33 4.35 0.00 3.33 3.56 0.00 5.61 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 73 D 7.49 4.41 0.00 2.84 2.62 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 74 I 7.90 4.07 1.84 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.62 0.88 0.00 0.00 75 P 0.00 4.33 0.00 1.96 1.87 0.00 3.57 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.96 0.00 76 D 8.26 4.78 0.00 2.63 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 77 E 8.44 4.25 0.00 2.01 1.84 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 2.14 2.25 0.00 * Residues marked with a * may have inaccurate shift predictions.