NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 V 4.0200 8.0501 120.3943 63.0577 33.6752 176.7438 2 A 3.9763 7.9706 122.3694 54.4586 18.8191 177.1127 3 P 4.2555 0.0000 0.0000 66.0886 32.2866 177.4639 4 T 3.9324 7.9465 113.6757 66.2791 68.2085 175.7435 5 L 4.3076 7.6887 123.0407 58.2946 42.1327 178.7490 6 T 3.9856 7.9535 114.6825 66.9094 68.5302 175.9094 7 A 4.0901 8.3375 122.6236 55.3976 18.4076 179.6018 8 R 3.9653 9.1913 116.6788 59.3994 29.8542 179.0606 9 L 3.9338 8.4749 120.3377 58.2493 42.0210 178.5472 10 Y 4.5658 8.4316 119.3873 61.5149 38.6568 177.2232 11 S 4.0121 8.4997 114.3343 62.6889 63.0743 176.6207 12 L 4.1882 8.2744 122.4085 56.6850 42.1003 177.9728 13 L 4.6117 7.6580 115.4033 53.7936 43.9781 178.0892 14 F 5.1045 8.0362 116.2833 59.0715 39.4359 176.9769 15 R 3.6305 7.0690 118.2590 59.3848 30.3649 176.5845 16 R 3.9620 7.6689 116.5806 56.6788 30.5877 178.0660 17 T 4.0127 8.7164 120.6774 67.0914 68.2631 175.3750 18 S 4.2735 8.2908 118.0180 60.8149 62.6056 175.8883 19 T 3.8733 7.8613 111.7224 65.3673 68.6021 175.7501 20 F 4.2304 8.8369 124.9835 60.2139 39.2523 177.1265 21 A 3.8976 8.3018 120.0140 54.9650 18.3903 179.0005 22 L 3.8403 8.6986 120.1528 58.8546 41.7338 179.3145 23 T 3.7826 8.7268 114.0911 65.0662 67.3247 176.3633 24 I 3.4396 7.3562 114.7077 63.7807 37.3031 178.5298 25 V 3.5434 7.8971 120.1187 65.8832 31.1258 178.2521 26 V 3.7909 7.9107 118.2233 65.9714 31.2478 178.1909 27 G 3.7451 9.3209 106.0110 47.2153 0.0000 175.4197 28 A 4.2092 8.0494 123.0923 54.6555 18.3385 179.1396 29 L 3.9223 7.8195 119.4981 58.3065 42.1777 178.9680 30 F 3.9926 8.2619 116.1261 60.5581 38.9170 177.4968 31 F 4.1164 8.2288 120.2089 61.3981 39.3474 176.5618 32 E 3.9294 8.5253 118.9076 59.4400 29.3355 178.7680 33 R 3.7965 7.8151 118.4555 59.4434 29.9144 178.2705 34 A 4.0076 8.2074 120.6152 55.0430 18.1870 179.4510 35 F 3.9417 8.1333 119.6300 61.4352 39.5677 177.3459 36 D 4.2167 7.9914 117.9311 57.4857 40.4293 177.9755 37 Q 4.1215 8.1804 119.8604 57.8001 28.5796 178.1974 38 G 3.7331 7.9853 105.6177 48.1040 0.0000 175.0051 39 A 3.7201 7.7057 123.5732 54.8215 18.2564 179.4967 40 D 4.2618 7.7934 116.6836 57.5677 40.9389 178.7447 41 A 4.0173 8.6199 121.5915 55.3647 18.3360 179.8965 42 I 3.6906 7.9733 118.5338 64.7196 37.0385 177.8977 43 Y 4.2014 7.8757 119.1644 60.7204 38.7433 177.9099 44 E 3.9708 8.6700 120.0111 59.6515 29.4715 178.4052 45 H 3.8721 7.8999 117.6524 59.3872 29.8983 175.9258 46 I 4.0802 7.5149 116.1411 61.7909 39.7014 175.2639 47 N 4.4650 8.9101 114.3751 53.0921 38.9745 174.9324 48 E 3.7431 9.5231 120.0790 58.3655 26.4269 175.2161 49 G 3.9559 7.9954 106.3446 45.6264 0.0000 173.6482 50 K 4.5682 7.5905 118.8563 55.7499 35.9619 174.2576 51 L 4.4879 8.9664 124.5666 54.9900 39.0033 176.2888 52 W 4.4964 8.0298 125.8523 58.7062 31.2227 178.0644 53 K 4.2592 8.2827 125.4898 61.2429 31.0317 184.3503 *54 H 4.3335 8.0354 121.7062 60.6565 27.6898 180.8145 55 I 3.5775 7.3340 121.1009 64.9195 34.8641 178.9895 56 K 4.2277 7.3312 117.3603 59.4414 32.1912 178.5810 57 H 4.3818 8.0253 120.1113 57.3590 29.2586 176.9332 58 K 4.4478 7.9371 118.2543 53.5054 32.5675 180.7204 59 Y 3.5027 9.3482 113.2002 59.1644 35.4256 168.2941 60 E 3.9635 7.4589 122.9194 56.7547 30.7002 175.9083 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 V 8.05 4.02 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 0.98 0.00 0.00 0.94 0.00 0.00 2 A 7.97 3.98 1.34 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 0.00 0.00 0.00 3 P 0.00 4.26 0.00 2.18 2.11 0.00 3.62 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.17 0.00 4 T 7.95 3.93 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 1.23 0.00 0.00 5 L 7.69 4.31 0.00 1.97 1.78 0.94 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 6 T 7.95 3.99 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 1.25 0.00 0.00 7 A 8.34 4.09 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 8 R 9.19 3.97 0.00 1.98 2.03 0.00 3.15 0.00 0.00 3.10 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.76 0.00 9 L 8.47 3.93 0.00 2.07 2.12 0.85 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 10 Y 8.43 4.57 0.00 3.27 3.24 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 0.00 11 S 8.50 4.01 0.00 4.03 3.90 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 12 L 8.27 4.19 0.00 1.55 1.67 0.90 0.81 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 13 L 7.66 4.61 0.00 1.39 1.13 0.74 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 14 F 8.04 5.10 0.00 3.15 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 15 R 7.07 3.63 0.00 1.64 1.81 0.00 3.09 0.00 0.00 3.16 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 1.03 0.00 16 R 7.67 3.96 0.00 1.87 1.88 0.00 3.11 0.00 0.00 3.31 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.61 0.00 17 T 8.72 4.01 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 1.29 0.00 0.00 18 S 8.29 4.27 0.00 3.87 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 19 T 7.86 3.87 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 1.18 0.00 0.00 20 F 8.84 4.23 0.00 3.44 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 21 A 8.30 3.90 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 22 L 8.70 3.84 0.00 1.66 1.81 0.92 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 23 T 8.73 3.78 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 1.02 0.00 0.00 24 I 7.36 3.44 1.70 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 1.24 0.48 0.50 0.00 0.00 25 V 7.90 3.54 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 0.99 0.00 0.00 1.00 0.00 0.00 26 V 7.91 3.79 2.27 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 1.01 0.00 0.00 0.98 0.00 0.00 27 G 9.32 3.75 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 0.00 0.00 0.00 28 A 8.05 4.21 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 29 L 7.82 3.92 0.00 1.78 1.89 0.87 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 30 F 8.26 3.99 0.00 3.25 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.23 4.12 0.00 3.24 3.20 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.53 3.93 0.00 2.22 2.20 0.00 0.00 0.00 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 2.38 0.00 33 R 7.82 3.80 0.00 1.81 1.96 0.00 3.11 0.00 0.00 3.10 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.60 0.00 34 A 8.21 4.01 1.34 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 0.00 0.00 0.00 35 F 8.13 3.94 0.00 2.09 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 36 D 7.99 4.22 0.00 3.00 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 37 Q 8.18 4.12 0.00 2.15 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.71 0.00 0.00 0.00 0.00 0.00 2.57 2.49 0.00 38 G 7.99 3.73 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 0.00 0.00 0.00 39 A 7.71 3.72 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.79 4.26 0.00 2.76 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 41 A 8.62 4.02 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 I 7.97 3.69 2.07 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 1.56 1.28 0.94 0.00 0.00 43 Y 7.88 4.20 0.00 2.98 3.16 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 44 E 8.67 3.97 0.00 2.14 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 2.36 2.60 0.00 45 H 7.90 3.87 0.00 3.30 3.31 0.00 5.77 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 I 7.51 4.08 1.84 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.90 0.87 0.00 0.00 47 N 8.91 4.46 0.00 2.51 2.26 0.00 0.00 7.08 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 48 E 9.52 3.74 0.00 2.10 2.12 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 2.09 2.37 0.00 49 G 8.00 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 50 K 7.59 4.57 0.00 1.67 1.67 0.00 1.69 0.00 0.00 1.73 0.00 0.00 3.14 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.35 1.56 7.81 51 L 8.97 4.49 0.00 1.93 2.16 0.98 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 52 W 8.03 4.50 0.00 3.28 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 53 K 8.28 4.26 0.00 1.80 1.80 0.00 1.86 0.00 0.00 1.85 0.00 0.00 2.89 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.44 1.07 7.81 *54 H 8.04 4.33 0.00 2.94 3.11 0.00 7.20 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 I 7.33 3.58 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 1.64 1.10 0.91 0.00 0.00 56 K 7.33 4.23 0.00 1.75 1.56 0.00 1.72 0.00 0.00 1.65 0.00 0.00 3.08 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.33 1.25 7.81 57 H 8.03 4.38 0.00 3.09 3.38 0.00 5.83 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 K 7.94 4.45 0.00 1.67 0.74 0.00 1.89 0.00 0.00 1.63 0.00 0.00 2.86 0.00 0.00 2.66 0.00 0.00 0.00 0.00 1.26 1.20 7.81 59 Y 9.35 3.50 0.00 2.98 3.03 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 0.00 0.00 0.00 60 E 7.46 3.96 0.00 1.86 1.66 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 0.00 2.10 2.22 0.00 * Residues marked with a * may have inaccurate shift predictions.