NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4302 8.1927 115.4107 57.6666 64.1018 173.9706 2 E 3.7768 8.5375 119.9582 58.2390 29.0715 176.9000 3 L 3.9851 8.6380 121.7229 58.1045 42.6423 177.8291 4 D 4.3335 8.2661 118.7343 57.3360 40.5146 178.5857 5 A 4.0638 7.9203 119.8176 55.1676 18.3649 179.3911 6 K 4.0956 7.7448 116.4026 59.3320 32.0064 179.7056 7 L 4.0533 7.9477 119.4913 57.8999 41.6114 179.2091 8 N 4.8274 8.4995 118.0934 55.6028 38.2342 177.1062 9 K 4.2208 7.6273 116.7825 57.8338 32.2508 177.9770 10 L 4.5739 8.0351 118.5136 54.0746 42.4619 177.0079 11 G 3.9995 8.0741 107.4543 44.9285 0.0000 173.5122 12 V 4.3344 7.5475 119.6667 60.8903 33.2616 174.1390 13 D 5.2145 8.3178 124.2807 51.8382 42.6021 174.9475 14 R 4.5532 8.2306 116.3783 55.7597 31.1034 175.9023 15 I 4.3995 8.1810 118.6051 60.1192 39.3852 176.1528 16 A 4.8232 8.5325 127.9395 50.6940 20.9348 174.8397 17 I 4.6047 9.0951 122.0044 60.3163 41.2625 174.7541 18 S 5.0818 8.5942 121.0261 56.2263 63.0887 172.3993 19 P 4.4048 0.0000 0.0000 64.5129 31.4083 175.7146 20 Y 4.8661 7.3209 116.7670 56.4959 39.5568 174.5961 21 K 4.0766 8.3277 122.2987 56.8661 33.1111 175.4458 22 Q 3.8714 8.8365 132.5077 56.8718 28.4578 173.7758 23 W 4.6796 7.5030 116.0410 56.7010 29.7393 176.2937 24 T 4.4575 8.4809 112.6402 61.1793 69.6434 173.0673 25 R 4.6098 7.9578 117.2702 54.9822 32.5497 174.3969 26 G 3.9640 9.0628 107.1496 44.3980 0.0000 172.9922 27 Y 4.3097 8.2932 122.0625 58.9622 39.2842 176.6520 28 M 2.9081 7.9116 123.6671 55.2974 30.2466 177.1142 29 E 4.1370 7.7144 119.4292 55.0170 30.2777 174.6807 30 P 4.2866 0.0000 0.0000 64.2493 31.8603 176.8714 31 G 3.9520 8.8551 109.3648 45.2699 0.0000 173.3319 32 N 4.5859 7.3080 115.5960 52.9122 39.4546 174.4329 33 I 4.2464 8.4425 122.9571 60.3885 38.6669 175.4556 34 G 4.3226 8.6296 111.6478 44.8760 0.0000 172.8336 35 N 5.0308 8.9938 115.1188 52.6267 39.3521 174.5656 36 G 4.3055 8.4064 109.2303 44.1240 0.0000 172.0213 37 Y 4.9522 7.4910 114.9662 55.4672 40.7905 174.0966 38 V 4.4844 8.3541 120.0156 61.4193 34.0822 174.3165 39 T 4.6973 8.1826 118.9616 60.7509 70.6712 171.8300 40 G 4.0754 8.0866 111.0573 44.9563 0.0000 172.1088 41 L 4.6190 8.3584 118.9703 52.5682 43.3191 176.2487 42 K 4.5155 8.6003 124.5238 54.3943 34.4519 175.4224 43 V 4.4165 8.2956 118.5723 59.7674 34.4065 174.5398 44 D 4.7540 8.4084 122.8532 53.0848 44.8934 174.6576 45 A 4.6215 8.3327 123.1512 50.7348 22.1354 175.9475 46 G 4.0827 8.6972 113.8389 44.1186 0.0000 173.6273 47 V 3.9882 8.4457 123.9235 60.3660 32.4166 174.0880 48 R 4.6788 8.2956 122.9099 53.2910 32.9788 173.1844 49 D 4.6369 8.6087 127.2249 53.3525 39.7723 177.0284 *55 V 4.1101 7.6993 121.5147 63.0571 33.8797 176.6762 56 L 3.9279 8.0869 119.1277 58.1948 41.4543 178.8876 57 D 4.5361 8.3188 118.1586 57.7918 40.7605 179.5656 58 G 3.6123 8.0736 105.6654 47.6926 0.0000 175.8564 59 I 3.7376 7.4486 121.5429 64.3321 37.4459 178.5566 60 V 3.6565 8.1777 119.7201 65.9890 31.4026 178.2188 61 S 4.1902 8.0938 113.6871 61.5975 62.6638 175.2798 62 Y 4.1536 7.9885 122.6973 60.8681 38.3598 177.6531 63 D 4.4858 8.3758 119.2373 57.8878 40.9086 179.5151 64 R 3.8724 7.7227 116.4787 59.3150 30.3585 178.6553 65 A 4.1084 7.9542 120.3660 54.9065 18.4912 179.3699 66 E 3.7254 8.1794 117.7339 59.1708 29.2391 178.7311 67 T 4.3123 7.6616 106.3041 61.0965 69.2012 173.9679 68 K 4.4197 7.7024 123.8428 56.4602 34.2123 175.8541 69 N 3.8713 8.4961 122.6791 53.7420 36.9941 176.5320 70 A 3.8863 8.9118 134.6634 53.4374 17.8451 176.9046 71 Y 4.1919 8.6798 124.2798 58.4340 38.9978 175.9610 72 I 4.4788 7.6831 124.4329 60.0898 37.9852 176.1779 73 G 3.1799 5.7563 108.3952 47.3340 0.0000 173.3447 74 Q 3.5215 8.3785 117.8362 57.1530 25.7852 173.6644 75 I 4.4450 7.5993 116.2787 59.8097 39.7516 176.2841 76 N 4.7237 8.1631 121.1161 51.2814 37.5361 173.3757 77 M 4.1277 8.2501 121.1119 55.7270 33.0981 175.6845 78 T 4.7382 8.3181 121.5706 61.9833 72.0822 173.2172 79 T 4.6074 8.3554 119.9255 61.6840 70.9955 173.7780 80 A 4.8383 7.9944 127.1070 50.6575 22.1481 176.2579 81 S 4.2201 8.3641 113.7309 59.0367 62.4300 175.2091 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 S 8.19 4.43 0.00 4.01 4.08 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 2 E 8.54 3.78 0.00 2.09 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 2.37 2.36 0.00 3 L 8.64 3.99 0.00 1.78 1.62 0.91 1.26 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 4 D 8.27 4.33 0.00 2.86 2.68 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.92 4.06 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 6 K 7.74 4.10 0.00 1.95 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 1.45 1.64 7.81 7 L 7.95 4.05 0.00 1.95 1.84 0.90 0.48 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 8 N 8.50 4.83 0.00 2.72 2.86 0.00 0.00 6.59 7.01 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 9 K 7.63 4.22 0.00 1.91 1.86 0.00 1.67 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.47 1.65 7.81 10 L 8.04 4.57 0.00 1.70 1.68 0.91 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 11 G 8.07 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 12 V 7.55 4.33 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 0.99 0.00 0.00 0.92 0.00 0.00 13 D 8.32 5.21 0.00 2.72 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 14 R 8.23 4.55 0.00 1.71 1.81 0.00 3.07 0.00 0.00 3.13 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.52 0.00 15 I 8.18 4.40 1.99 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 1.16 0.70 0.92 0.00 0.00 16 A 8.53 4.82 1.28 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 0.00 0.00 0.00 17 I 9.10 4.60 1.97 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 1.12 1.00 0.92 0.00 0.00 18 S 8.59 5.08 0.00 3.84 3.76 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 19 P 0.00 4.40 0.00 2.33 2.16 0.00 3.62 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 1.49 1.96 0.00 20 Y 7.32 4.87 0.00 3.09 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 21 K 8.33 4.08 0.00 1.60 1.43 0.00 1.77 0.00 0.00 1.44 0.00 0.00 2.87 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.09 1.27 7.81 22 Q 8.84 3.87 0.00 1.85 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.74 0.00 0.00 0.00 0.00 0.00 2.17 2.26 0.00 23 W 7.50 4.68 0.00 3.77 3.06 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 24 T 8.48 4.46 4.31 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 1.28 0.00 0.00 25 R 7.96 4.61 0.00 2.08 1.92 0.00 2.21 0.00 0.00 2.74 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.62 0.00 26 G 9.06 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 27 Y 8.29 4.31 0.00 2.95 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 28 M 7.91 2.91 0.00 2.03 2.04 0.00 0.00 0.00 0.00 0.00 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.95 0.00 29 E 7.71 4.14 0.00 2.05 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 2.30 2.34 0.00 30 P 0.00 4.29 0.00 2.17 2.04 0.00 3.74 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 1.99 1.96 0.00 31 G 8.86 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 0.00 0.00 0.00 32 N 7.31 4.59 0.00 2.82 2.74 0.00 0.00 6.84 7.33 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 33 I 8.44 4.25 1.87 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 1.23 0.65 0.91 0.00 0.00 34 G 8.63 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.99 5.03 0.00 3.07 2.84 0.00 0.00 6.66 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 36 G 8.41 4.31 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 0.00 37 Y 7.49 4.95 0.00 2.78 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.35 4.48 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 0.86 0.00 0.00 0.97 0.00 0.00 39 T 8.18 4.70 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 1.26 0.00 0.00 40 G 8.09 4.08 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 0.00 0.00 0.00 41 L 8.36 4.62 0.00 1.59 1.58 0.92 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 42 K 8.60 4.52 0.00 1.64 1.62 0.00 1.65 0.00 0.00 1.63 0.00 0.00 3.13 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.37 1.38 7.81 43 V 8.30 4.42 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 0.80 0.00 0.00 0.93 0.00 0.00 44 D 8.41 4.75 0.00 2.54 2.48 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.33 4.62 1.19 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 0.00 0.00 46 G 8.70 4.08 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 0.00 0.00 0.00 47 V 8.45 3.99 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 0.75 0.00 0.00 0.93 0.00 0.00 48 R 8.30 4.68 0.00 1.76 1.68 0.00 3.24 0.00 0.00 3.22 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.18 0.00 49 D 8.61 4.64 0.00 2.66 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 *55 V 7.70 4.11 2.06 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 0.97 0.00 0.00 0.91 0.00 0.00 56 L 8.09 3.93 0.00 1.72 1.74 0.92 1.06 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 57 D 8.32 4.54 0.00 2.75 2.75 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 58 G 8.07 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.45 3.74 1.98 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 0.47 0.93 0.00 0.00 60 V 8.18 3.66 2.10 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 1.07 0.00 0.00 0.97 0.00 0.00 61 S 8.09 4.19 0.00 4.17 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 0.00 62 Y 7.99 4.15 0.00 3.31 3.12 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 0.00 0.00 0.00 63 D 8.38 4.49 0.00 2.98 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.72 3.87 0.00 1.94 2.00 0.00 3.33 0.00 0.00 3.24 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.80 0.00 65 A 7.95 4.11 1.23 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 0.00 0.00 66 E 8.18 3.73 0.00 1.90 1.71 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 1.83 1.87 0.00 67 T 7.66 4.31 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 1.17 0.00 0.00 68 K 7.70 4.42 0.00 1.93 1.72 0.00 1.84 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.39 1.44 7.81 69 N 8.50 3.87 0.00 3.04 2.17 0.00 0.00 7.00 7.35 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 70 A 8.91 3.89 1.28 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 0.00 0.00 0.00 71 Y 8.68 4.19 0.00 2.95 2.95 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 72 I 7.68 4.48 1.74 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.68 0.85 0.00 0.00 73 G 5.76 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.38 3.52 0.00 2.19 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.74 0.00 0.00 0.00 0.00 0.00 2.25 2.39 0.00 75 I 7.60 4.45 1.94 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.40 0.87 0.00 0.00 76 N 8.16 4.72 0.00 2.66 2.76 0.00 0.00 6.90 7.66 0.00 0.00 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 M 8.25 4.13 0.00 2.05 2.02 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.65 0.00 78 T 8.32 4.74 4.24 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 0.00 0.00 0.00 1.21 0.00 0.00 79 T 8.36 4.61 4.24 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 0.00 0.00 0.00 1.21 0.00 0.00 80 A 7.99 4.84 1.16 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 0.00 0.00 0.00 0.00 0.00 81 S 8.36 4.22 0.00 3.93 3.77 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 * Residues marked with a * may have inaccurate shift predictions.