NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.1376 0.0000 0.0000 64.2183 32.4636 177.0698 3 K 3.6622 8.6521 114.0711 56.8688 28.4612 171.9957 4 M 4.0607 9.0523 123.6490 55.6183 33.5146 176.3584 5 K 4.4097 8.3661 122.1865 55.4568 33.5149 176.8967 6 T 4.2200 8.1906 112.8561 61.7412 69.8081 175.2711 7 H 4.4686 8.7694 124.2974 55.1888 28.7597 176.0321 8 K 3.9476 8.4352 125.0469 59.1448 31.9156 177.9568 9 G 3.9955 7.8129 105.3184 48.1665 0.0000 174.5876 10 A 4.1992 8.4592 123.1209 54.7366 17.9403 179.4231 11 K 3.9131 7.9804 117.8404 59.6227 32.0911 178.9907 12 K 3.9098 8.6976 117.9183 58.0390 31.9795 177.6419 13 R 4.6442 7.6682 113.1361 55.2383 30.4300 175.1669 14 V 4.6271 7.4911 117.5499 61.4969 35.0956 173.7729 15 K 4.5548 8.9777 128.6865 54.6406 34.5015 174.3177 16 I 4.7877 8.3030 128.2997 58.8126 38.5793 176.5523 17 T 4.3304 8.5712 119.8010 61.5064 67.8312 173.9267 18 A 4.5262 8.5212 117.2248 53.7179 20.8125 178.4687 19 S 4.2661 7.9206 106.3893 59.5805 62.7953 174.6955 20 G 3.8770 8.4209 109.0544 45.8418 0.0000 173.3061 21 K 4.5636 7.8759 118.3091 54.5119 34.7291 175.8270 22 V 4.4820 8.2669 124.0154 61.7640 33.2885 174.5950 23 V 5.5997 8.9589 127.0249 60.2299 34.8972 174.1389 24 A 5.0341 8.2814 127.3044 50.7056 23.4431 174.9902 25 M 4.6640 8.3835 117.2217 55.0738 32.2474 175.3032 26 K 4.5156 8.3619 118.7934 55.2031 34.1185 176.0836 27 T 4.1444 8.2126 114.4983 62.3756 69.7517 173.2878 28 G 3.9643 8.7853 115.2253 46.3161 0.0000 175.1767 29 K 4.3354 8.0599 118.4911 57.9522 32.6653 175.3960 30 R 3.7328 7.8036 118.9255 57.0371 28.6416 174.7258 31 H 3.9226 9.3911 122.7167 60.3695 26.2287 178.4710 32 L 3.1568 9.9001 119.0283 51.8823 44.0504 177.1308 33 N 4.3198 8.4921 127.3839 54.3092 39.4412 174.4660 34 W 4.5585 8.3443 126.2109 57.8551 31.9301 176.7149 35 Q 3.5478 7.7013 114.0549 55.7406 25.4520 173.1523 36 K 4.1570 8.3299 119.7667 57.4797 30.5843 176.0909 37 S 3.8247 6.3801 117.1265 56.4279 68.0563 173.9907 38 G 3.7967 10.0068 119.8606 45.5593 0.0000 173.6261 39 K 3.9582 7.9735 118.8895 56.6505 31.4001 175.9675 40 E 4.1882 8.3349 119.7872 59.5880 29.9497 178.4394 41 I 3.8385 8.3305 110.7145 64.2690 37.4622 176.4185 42 R 3.9833 8.2310 119.6693 59.5367 30.3270 177.6553 43 Q 4.4474 7.8681 116.1154 56.0645 26.8625 179.1158 44 K 4.6415 7.4837 116.2127 54.3966 34.3797 178.2823 45 G 4.1273 7.8156 115.3573 45.6469 0.0000 172.2909 46 R 4.9758 8.4352 125.4620 54.3343 33.2673 173.8242 47 K 4.8709 8.8505 118.2285 55.8940 36.4771 174.7773 48 F 5.0162 8.7257 116.7323 56.1064 39.0213 176.1336 49 V 3.9098 8.2458 125.1302 60.8697 30.3552 175.4023 50 L 4.0553 8.3320 128.4331 54.9154 42.8482 177.0374 51 A 4.1380 8.5110 119.6963 53.0617 17.9079 178.7399 52 K 4.2589 9.9744 112.6274 57.0782 32.1616 177.2406 53 P 4.2862 0.0000 0.0000 65.3327 31.7390 177.6684 54 E 3.5956 8.3427 116.7920 59.3556 28.7847 179.1244 55 A 3.9655 7.8453 120.5666 54.8643 18.9556 178.3683 56 E 3.8248 8.1408 117.6848 59.8825 29.5787 179.0460 57 R 3.8893 8.9309 118.6135 59.6979 30.1849 178.9087 58 I 3.8561 7.1666 116.6257 63.2853 37.4997 177.3777 59 K 4.3919 8.2975 119.0826 56.4069 32.4481 177.0193 60 L 4.6705 8.2210 120.8551 53.6755 42.5762 178.6588 61 L 3.9474 8.3411 120.5723 57.9453 41.9050 178.9745 62 L 4.4725 7.9501 116.7074 56.4852 42.2301 176.2620 63 P 4.1968 0.0000 0.0000 64.0859 30.9797 176.5322 64 Y 3.2047 7.7991 119.6207 58.1659 37.6775 170.7069 *65 E 4.1515 8.4976 114.3458 56.4931 30.5285 172.6966 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 4.14 0.00 2.20 2.13 0.00 3.80 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 2.00 0.00 3 K 8.65 3.66 0.00 1.93 2.05 0.00 1.77 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.39 1.53 7.81 4 M 9.05 4.06 0.00 2.02 2.04 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.60 0.00 5 K 8.37 4.41 0.00 1.75 1.74 0.00 1.75 0.00 0.00 1.76 0.00 0.00 3.05 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.42 1.43 7.81 6 T 8.19 4.22 4.28 0.00 0.00 0.00 0.00 0.00 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 7 H 8.77 4.47 0.00 3.25 3.25 0.00 5.63 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 K 8.44 3.95 0.00 1.73 1.80 0.00 1.77 0.00 0.00 1.82 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.52 1.48 7.81 9 G 7.81 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 10 A 8.46 4.20 1.43 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 0.00 0.00 0.00 0.00 0.00 0.00 11 K 7.98 3.91 0.00 1.90 2.02 0.00 1.66 0.00 0.00 1.66 0.00 0.00 2.97 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.45 1.51 7.81 12 K 8.70 3.91 0.00 1.86 1.86 0.00 1.69 0.00 0.00 1.75 0.00 0.00 3.07 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.48 1.59 7.81 13 R 7.67 4.64 0.00 1.89 1.96 0.00 3.04 0.00 0.00 3.15 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.52 0.00 14 V 7.49 4.63 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 0.80 0.00 0.00 0.93 0.00 0.00 15 K 8.98 4.55 0.00 1.87 1.64 0.00 1.68 0.00 0.00 1.59 0.00 0.00 2.80 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.35 1.36 7.81 16 I 8.30 4.79 1.86 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 1.39 1.12 0.93 0.00 0.00 17 T 8.57 4.33 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 1.22 0.00 0.00 18 A 8.52 4.53 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 19 S 7.92 4.27 0.00 3.97 3.99 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 0.00 0.00 0.00 20 G 8.42 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 21 K 7.88 4.56 0.00 1.77 1.76 0.00 1.62 0.00 0.00 1.55 0.00 0.00 2.77 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.39 1.36 7.81 22 V 8.27 4.48 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 0.95 0.00 0.00 0.93 0.00 0.00 23 V 8.96 5.60 2.24 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 1.15 0.00 0.00 1.02 0.00 0.00 24 A 8.28 5.03 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 25 M 8.38 4.66 0.00 2.02 2.06 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.51 0.00 26 K 8.36 4.52 0.00 1.74 1.66 0.00 1.62 0.00 0.00 1.81 0.00 0.00 2.87 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.40 1.30 7.81 27 T 8.21 4.14 4.21 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 0.00 0.00 0.00 1.18 0.00 0.00 28 G 8.79 3.96 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 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.06 4.34 0.00 1.86 1.87 0.00 1.77 0.00 0.00 1.85 0.00 0.00 3.05 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.53 1.61 7.81 30 R 7.80 3.73 0.00 1.81 1.85 0.00 3.37 0.00 0.00 3.10 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.78 0.00 31 H 9.39 3.92 0.00 3.28 3.30 0.00 5.77 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 9.90 3.16 0.00 1.72 1.98 1.12 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 33 N 8.49 4.32 0.00 2.97 3.03 0.00 0.00 6.80 7.95 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 34 W 8.34 4.56 0.00 3.20 3.33 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 35 Q 7.70 3.55 0.00 1.93 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.71 0.00 0.00 0.00 0.00 0.00 2.12 2.27 0.00 36 K 8.33 4.16 0.00 1.59 1.63 0.00 1.70 0.00 0.00 1.69 0.00 0.00 2.78 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.33 1.34 7.81 37 S 6.38 3.82 0.00 4.01 3.84 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 38 G 10.01 3.80 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 0.00 0.00 0.00 39 K 7.97 3.96 0.00 1.94 1.96 0.00 1.80 0.00 0.00 1.66 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.35 1.44 7.81 40 E 8.33 4.19 0.00 2.10 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 2.24 2.17 0.00 41 I 8.33 3.84 2.00 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 1.44 0.79 1.20 0.00 0.00 42 R 8.23 3.98 0.00 1.83 2.25 0.00 3.27 0.00 0.00 3.24 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.71 0.00 43 Q 7.87 4.45 0.00 2.37 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.64 6.88 0.00 0.00 0.00 0.00 0.00 2.41 2.35 0.00 44 K 7.48 4.64 0.00 1.86 1.71 0.00 1.61 0.00 0.00 1.92 0.00 0.00 3.02 0.00 0.00 3.43 0.00 0.00 0.00 0.00 1.35 1.46 7.81 45 G 7.82 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 46 R 8.44 4.98 0.00 1.71 1.89 0.00 3.24 0.00 0.00 3.30 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.60 0.00 47 K 8.85 4.87 0.00 1.63 1.82 0.00 1.01 0.00 0.00 1.46 0.00 0.00 2.91 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.24 1.58 7.81 48 F 8.73 5.02 0.00 3.11 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 49 V 8.25 3.91 2.07 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 0.69 0.00 0.00 0.89 0.00 0.00 50 L 8.33 4.06 0.00 1.84 1.53 0.97 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 51 A 8.51 4.14 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 52 K 9.97 4.26 0.00 1.96 1.83 0.00 1.53 0.00 0.00 1.67 0.00 0.00 3.24 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.41 1.46 7.81 53 P 0.00 4.29 0.00 2.26 2.44 0.00 3.73 0.00 0.00 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.09 0.00 54 E 8.34 3.60 0.00 2.20 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.40 0.00 55 A 7.85 3.97 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 56 E 8.14 3.82 0.00 2.26 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 2.31 2.42 0.00 57 R 8.93 3.89 0.00 1.77 1.94 0.00 3.14 0.00 0.00 3.29 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.79 0.00 58 I 7.17 3.86 1.96 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 1.85 0.72 0.90 0.00 0.00 59 K 8.30 4.39 0.00 1.88 1.83 0.00 1.40 0.00 0.00 1.54 0.00 0.00 2.88 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.38 1.67 7.81 60 L 8.22 4.67 0.00 1.60 1.64 0.93 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 61 L 8.34 3.95 0.00 1.66 1.80 0.95 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 62 L 7.95 4.47 0.00 1.68 1.75 1.03 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 63 P 0.00 4.20 0.00 2.22 2.26 0.00 4.00 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.06 0.00 64 Y 7.80 3.20 0.00 3.04 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 *65 E 8.50 4.15 0.00 1.73 1.76 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.