NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *1 M 4.4032 8.4045 118.7938 53.1486 33.1073 175.6081 *2 P 4.1492 0.0000 0.0000 62.8487 31.1467 177.5622 *3 K 4.3755 8.9368 129.5611 58.1003 33.0231 175.3654 *4 Q 4.4560 7.7922 118.7961 59.7282 27.9942 183.5541 5 I 3.9370 7.3873 118.7423 65.3132 37.3982 177.3969 6 H 4.5442 7.4667 116.1736 58.4965 29.0594 177.2709 7 E 4.0114 8.1850 120.8652 59.4192 29.3679 178.7903 8 I 4.1943 7.5733 112.3036 63.7826 37.5712 178.3953 9 K 4.1005 8.4312 120.9285 59.9086 32.5903 179.0253 10 D 4.3737 8.1597 119.7113 56.8464 40.7528 178.3089 11 F 4.3806 8.3265 120.8141 61.2963 39.5869 177.0711 12 L 3.3515 8.1452 118.9071 57.6633 41.1913 179.5546 13 L 3.9389 7.7386 117.4398 58.2574 41.6660 179.5817 14 T 3.9614 7.2937 113.6165 65.8573 68.4487 175.6996 15 A 4.1957 7.2916 120.0326 52.3070 19.3553 177.8151 16 R 4.2738 7.2982 116.5856 55.0160 33.2797 176.3925 17 R 4.6635 7.9124 116.0004 55.0259 31.7917 175.4199 18 K 4.3296 8.2417 115.5137 56.4827 34.0250 173.4314 19 D 4.3238 8.0395 120.3848 51.7037 41.0170 175.9695 20 A 4.9279 8.1811 122.4794 49.5446 21.9664 175.1259 21 R 4.8056 7.6032 117.3286 53.8865 34.7361 175.1171 22 S 4.4672 8.6990 116.1891 59.3006 64.1207 174.1432 23 V 5.0063 8.2951 119.5626 60.0772 34.3455 175.1041 24 R 4.6743 8.7821 121.6287 54.8267 32.5786 174.5887 25 I 4.8678 8.1661 122.2480 61.1144 41.2543 173.1442 26 K 4.7898 8.2418 125.7535 55.0800 35.6562 174.6898 27 R 4.7779 8.2800 121.6587 55.1156 32.6318 173.9240 28 T 4.4819 7.8446 110.2573 60.4668 71.9115 173.3383 29 K 4.1585 8.4187 120.7317 57.6833 32.3906 176.5347 30 D 4.8921 8.6833 115.8181 53.2635 42.2067 175.4242 31 A 5.1732 6.8133 133.1799 51.5264 20.8298 175.9790 32 V 4.2994 6.2186 123.3933 59.5486 34.4902 176.7362 33 K 4.2035 8.5665 126.6691 56.2975 30.4172 176.9111 34 F 4.8815 7.8616 125.0675 58.7688 36.7454 175.3768 35 K 4.6030 8.7440 122.0326 55.2456 31.4833 175.1849 36 V 4.5573 8.0600 124.0782 61.9441 31.4886 174.8126 37 R 4.7109 8.8867 124.2650 54.7005 31.6758 175.2488 38 C 4.4675 7.5454 120.5808 59.6820 36.0352 172.4179 39 S 4.1369 8.4466 113.5424 61.5066 62.4048 174.7684 40 K 4.5319 7.7598 121.8867 55.6153 32.5170 173.8900 41 Y 4.7586 8.2002 122.9672 57.6265 43.2249 176.3186 42 L 4.6804 8.3007 119.0969 56.8309 43.1584 175.2488 43 Y 4.7964 7.5385 119.7452 57.3426 38.1502 176.6091 44 T 3.5440 6.7969 107.3389 59.1604 70.3849 170.9303 45 L 4.8183 7.5965 119.3181 56.5366 44.8988 178.6013 46 C 4.2601 8.0349 114.5626 62.2994 28.9568 176.5324 47 V 4.2831 7.3758 118.7634 62.3049 30.9291 175.1082 48 F 4.2703 8.1110 124.4686 58.0625 39.1862 176.8451 49 D 3.3700 6.6872 117.6738 52.5671 40.2944 176.8912 50 A 3.7393 7.5655 119.1036 55.5625 18.0669 179.3615 51 D 4.2107 7.7835 115.8919 57.4780 41.4805 178.5169 52 K 3.9268 8.6942 119.1893 59.2194 31.7737 179.1818 53 A 3.9647 8.0080 120.4985 55.3038 18.5868 179.1570 54 N 4.4408 7.9319 114.9164 56.2732 38.6922 177.7565 55 K 4.0227 8.7531 120.3908 59.1391 31.8464 178.2462 56 L 4.4870 7.6311 116.7323 54.5650 41.8104 177.3919 57 K 4.5267 7.7595 117.2128 56.1472 33.2311 177.2427 58 Q 4.0704 7.9430 117.4334 57.5086 29.0206 176.0427 59 S 4.6628 7.7935 113.2668 56.1440 63.9025 173.6103 60 L 4.0926 8.7278 126.6300 56.7560 41.6326 176.2531 61 P 4.6027 0.0000 0.0000 60.7109 32.3320 174.0448 62 P 4.6287 0.0000 0.0000 63.0873 32.6569 175.8874 63 G 4.3596 8.3566 117.1528 44.5762 0.0000 174.7815 64 L 2.4758 7.1090 126.9408 53.4100 44.4695 172.8226 65 T 3.9222 6.2080 115.8017 61.8196 69.4769 171.6751 66 V 4.4730 7.8513 123.3350 59.9321 33.8353 174.5132 67 Q 4.5543 8.1450 122.3130 55.6486 31.6704 172.1221 68 E 4.7017 8.0698 117.4329 54.9203 33.0416 175.9500 69 V 3.6393 8.3734 111.6543 62.1344 31.8817 173.0357 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 8.40 4.40 0.00 2.05 1.92 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.11 0.00 *2 P 0.00 4.15 0.00 2.16 1.90 0.00 3.71 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 1.94 1.65 0.00 *3 K 8.94 4.38 0.00 1.76 1.83 0.00 1.75 0.00 0.00 1.85 0.00 0.00 2.92 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.44 1.07 7.81 *4 Q 7.79 4.46 0.00 2.05 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.05 6.88 0.00 0.00 0.00 0.00 0.00 2.36 2.01 0.00 5 I 7.39 3.94 1.58 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 1.59 0.96 0.92 0.00 0.00 6 H 7.47 4.54 0.00 3.29 3.38 0.00 5.82 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 E 8.18 4.01 0.00 2.20 1.97 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 2.43 2.43 0.00 8 I 7.57 4.19 2.11 0.00 0.00 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 1.62 1.19 0.83 0.00 0.00 9 K 8.43 4.10 0.00 2.05 2.17 0.00 1.36 0.00 0.00 1.71 0.00 0.00 2.97 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.68 1.68 7.81 10 D 8.16 4.37 0.00 2.81 2.83 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 11 F 8.33 4.38 0.00 3.38 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 12 L 8.15 3.35 0.00 1.75 1.47 0.89 -0.64 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 13 L 7.74 3.94 0.00 1.56 1.71 1.01 1.07 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 14 T 7.29 3.96 4.34 0.00 0.00 0.00 0.00 0.00 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 15 A 7.29 4.20 0.38 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 16 R 7.30 4.27 0.00 1.87 2.01 0.00 2.99 0.00 0.00 2.64 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.90 0.00 17 R 7.91 4.66 0.00 1.74 1.86 0.00 3.43 0.00 0.00 3.25 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.51 0.00 18 K 8.24 4.33 0.00 1.82 1.77 0.00 1.45 0.00 0.00 1.74 0.00 0.00 2.97 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.17 1.35 7.81 19 D 8.04 4.32 0.00 2.79 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 20 A 8.18 4.93 1.29 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 0.00 0.00 21 R 7.60 4.81 0.00 1.62 1.78 0.00 3.35 0.00 0.00 3.20 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.67 0.00 22 S 8.70 4.47 0.00 3.80 3.85 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.30 5.01 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 0.84 0.00 0.00 1.12 0.00 0.00 24 R 8.78 4.67 0.00 1.76 1.89 0.00 3.36 0.00 0.00 3.12 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.71 0.00 25 I 8.17 4.87 1.96 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 1.69 0.94 0.00 0.00 26 K 8.24 4.79 0.00 1.78 1.50 0.00 1.70 0.00 0.00 1.82 0.00 0.00 2.87 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.33 1.39 7.81 27 R 8.28 4.78 0.00 1.73 1.64 0.00 3.04 0.00 0.00 3.25 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.54 0.00 28 T 7.84 4.48 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 1.10 0.00 0.00 29 K 8.42 4.16 0.00 1.94 1.86 0.00 1.80 0.00 0.00 1.71 0.00 0.00 2.78 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.42 1.53 7.81 30 D 8.68 4.89 0.00 2.64 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 A 6.81 5.17 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 6.22 4.30 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 -1.11 0.00 0.00 0.12 0.00 0.00 33 K 8.57 4.20 0.00 1.84 2.11 0.00 1.32 0.00 0.00 1.63 0.00 0.00 2.81 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.43 7.81 34 F 7.86 4.88 0.00 3.36 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 35 K 8.74 4.60 0.00 1.94 1.84 0.00 1.71 0.00 0.00 1.64 0.00 0.00 2.82 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.53 1.47 7.81 36 V 8.06 4.56 1.94 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 0.85 0.00 0.00 0.74 0.00 0.00 37 R 8.89 4.71 0.00 1.89 2.07 0.00 2.89 0.00 0.00 3.10 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.48 0.00 38 C 7.55 4.47 0.00 2.07 1.18 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 39 S 8.45 4.14 0.00 3.86 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 40 K 7.76 4.53 0.00 1.68 1.74 0.00 1.71 0.00 0.00 1.66 0.00 0.00 3.04 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.36 1.56 7.81 41 Y 8.20 4.76 0.00 3.09 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 42 L 8.30 4.68 0.00 1.91 1.82 0.99 0.83 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 43 Y 7.54 4.80 0.00 3.09 2.49 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 44 T 6.80 3.54 4.26 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 1.35 0.00 0.00 45 L 7.60 4.82 0.00 1.73 1.66 1.01 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 46 C 8.03 4.26 0.00 3.02 3.01 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 0.00 0.00 0.00 47 V 7.38 4.28 2.11 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 1.04 0.00 0.00 0.98 0.00 0.00 48 F 8.11 4.27 0.00 3.37 3.22 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 49 D 6.69 3.37 0.00 2.43 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 0.00 0.00 0.00 50 A 7.57 3.74 1.01 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 0.00 0.00 0.00 0.00 0.00 51 D 7.78 4.21 0.00 2.71 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 52 K 8.69 3.93 0.00 1.89 1.78 0.00 1.59 0.00 0.00 1.61 0.00 0.00 2.98 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.43 1.47 7.81 53 A 8.01 3.96 1.45 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 0.00 0.00 54 N 7.93 4.44 0.00 2.87 2.87 0.00 0.00 7.01 7.34 0.00 0.00 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 K 8.75 4.02 0.00 1.87 1.86 0.00 1.66 0.00 0.00 1.78 0.00 0.00 2.93 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.72 1.61 7.81 56 L 7.63 4.49 0.00 1.53 1.65 0.49 0.75 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 57 K 7.76 4.53 0.00 1.87 1.79 0.00 1.80 0.00 0.00 1.73 0.00 0.00 3.09 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.33 1.45 7.81 58 Q 7.94 4.07 0.00 2.20 2.23 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 2.57 2.30 0.00 59 S 7.79 4.66 0.00 4.00 3.94 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 60 L 8.73 4.09 0.00 1.66 1.79 0.92 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 61 P 0.00 4.60 0.00 2.21 2.07 0.00 3.79 0.00 0.00 3.72 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 62 P 0.00 4.63 0.00 2.43 2.12 0.00 3.81 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 2.13 2.03 0.00 63 G 8.36 4.36 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 0.00 64 L 7.11 2.48 0.00 1.31 1.19 0.56 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 65 T 6.21 3.92 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 1.37 0.00 0.00 66 V 7.85 4.47 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 0.79 0.00 0.00 0.95 0.00 0.00 67 Q 8.15 4.55 0.00 2.03 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.84 0.00 0.00 0.00 0.00 0.00 2.23 2.32 0.00 68 E 8.07 4.70 0.00 2.06 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.31 0.00 69 V 8.37 3.64 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 0.82 0.00 0.00 0.93 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.