NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *9 E 4.4336 8.4449 116.7535 55.7650 31.9121 174.0537 10 E 4.4698 8.4043 117.4952 57.4970 33.3488 172.5070 11 E 4.0323 8.4152 117.3838 55.9367 31.0040 175.9366 12 E 4.9228 8.0587 121.6501 55.7230 32.3470 175.4422 13 L 4.2761 8.6547 129.0747 54.2231 42.6987 175.7850 14 V 4.3390 8.0622 125.1015 60.7138 34.3630 174.0961 15 D 4.4950 8.6775 127.1333 53.1441 41.5971 174.8695 16 P 4.2567 0.0000 0.0000 65.8823 30.8923 178.0192 17 L 4.0008 7.9171 120.4745 58.3822 41.8776 179.1710 18 T 3.8785 8.1662 115.7290 67.1404 68.4484 176.3627 19 T 3.8387 8.0087 116.9718 67.0774 68.4201 176.2069 20 I 3.7528 8.3546 121.4367 64.7088 37.3034 178.7180 21 R 3.9638 8.2409 118.8343 59.4761 29.6643 179.0242 22 E 4.2774 7.9887 118.7056 58.9462 29.7374 178.6130 23 H 4.3490 8.3214 118.3367 59.6560 29.8894 176.7829 24 C 4.2547 8.5933 118.6393 59.8957 39.3445 175.5171 25 E 4.0856 8.3294 118.9979 57.7156 29.0013 177.4953 26 Q 4.4419 7.8053 118.6036 56.2353 29.6502 176.0179 27 T 4.6264 7.3289 113.9903 61.2114 72.3887 173.8226 28 E 3.9429 8.7582 125.3990 59.8636 29.5573 179.4706 29 K 3.9095 8.1001 117.4174 59.8506 31.8781 178.9989 30 C 4.2517 7.9876 116.1516 62.8259 28.1504 175.9161 31 V 3.8457 8.5100 120.2794 66.0940 31.0691 178.2258 32 K 3.9525 8.5692 118.1489 59.3714 31.9561 179.2044 33 A 4.0348 8.2010 120.9890 55.1836 18.2944 179.3579 34 R 3.4317 9.1584 118.2839 59.5444 30.1715 177.9504 35 E 3.8729 8.3235 118.9803 59.7275 29.6615 179.2462 36 R 3.9805 8.0552 117.6171 58.7604 30.0197 179.0051 37 L 3.8874 7.8486 120.4838 58.2312 42.1637 178.6863 38 E 3.9972 8.3261 118.8104 59.3820 29.3169 179.5104 39 L 3.9536 7.7988 118.6247 57.7896 41.6524 178.6528 40 C 4.1752 8.0467 118.2776 59.6683 41.6339 174.7532 41 D 4.2684 8.5465 119.7072 57.4999 40.7163 177.9631 42 A 3.9681 8.0345 121.0917 55.4634 18.1713 179.8471 43 R 3.9590 7.7215 114.3796 58.8440 29.8412 178.8573 44 V 3.7067 8.2006 119.3925 65.9124 31.3231 178.2838 45 S 4.2008 8.3132 114.6085 61.2718 62.7103 176.1448 46 S 4.3102 8.1831 115.6146 58.8244 63.1511 173.8488 47 R 4.6731 7.0349 121.2940 54.9895 31.6912 176.2526 48 S 4.6632 8.4681 115.4060 58.9713 64.3511 174.4626 49 H 4.9364 7.6799 119.1356 55.2985 29.9630 172.4980 50 T 4.6308 7.3059 113.7385 60.3228 70.7152 173.3074 51 E 4.1119 8.7240 126.8557 58.1586 30.1146 176.8883 52 E 4.0209 7.2853 118.5180 56.8630 30.1141 175.9177 53 Q 4.5843 8.1023 120.5537 54.1831 32.9983 175.7549 54 C 5.5375 8.3544 117.1519 56.7112 36.0385 176.1523 55 T 3.4739 7.7023 119.6494 66.7410 67.9558 175.3195 56 E 3.7945 7.9392 120.2319 59.6747 29.5915 178.7373 57 E 4.1213 8.0551 117.7835 59.1644 29.5572 178.9212 58 L 4.1206 8.2391 120.8450 58.1789 42.1362 179.1322 59 F 4.5138 8.9066 118.0394 60.9472 39.0566 177.2338 60 D 4.4476 8.8039 118.9209 57.4448 40.5185 178.9252 61 F 4.1709 8.5372 120.9132 61.4015 39.4838 177.1976 62 L 3.7052 8.7026 118.9142 58.0140 41.3795 179.1258 63 H 3.9635 8.9304 118.1748 59.1618 29.6731 177.2866 64 A 3.9603 7.8413 122.1884 54.9944 18.1396 179.4962 65 R 3.6286 7.8409 117.5481 59.7926 30.1636 178.5344 66 D 4.2569 8.1503 118.7872 57.5085 40.5077 178.4074 67 H 4.0206 7.7202 117.8599 59.2226 29.7022 176.2477 68 C 4.3633 7.8918 120.4803 59.5282 41.1733 175.5838 69 V 3.5204 7.9729 119.9555 66.0708 30.8765 177.5226 70 A 3.8656 7.8169 119.1829 55.9043 18.1278 179.0986 71 H 4.1906 7.8947 113.0223 58.1763 29.0095 177.3428 72 K 4.3175 7.8806 119.1193 58.1393 33.0206 178.1977 73 L 3.9712 8.1950 121.2262 58.6693 41.9197 179.3181 74 F 4.4724 8.3671 116.2207 60.0361 38.6725 177.1945 75 N 4.4387 8.3736 115.8990 55.4623 38.3782 176.4108 76 K 4.3798 7.8474 117.4024 55.7675 32.9987 176.5938 77 L 4.4017 6.9172 119.3221 53.4471 43.1386 176.6214 78 K 4.0899 8.2252 119.7180 56.6410 32.1735 175.8552 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 *9 E 8.44 4.43 0.00 1.73 1.79 0.00 0.00 0.00 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 2.40 0.00 10 E 8.40 4.47 0.00 1.94 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 2.20 2.45 0.00 11 E 8.42 4.03 0.00 1.93 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.36 0.00 12 E 8.06 4.92 0.00 1.90 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.09 0.00 13 L 8.65 4.28 0.00 1.62 1.56 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 14 V 8.06 4.34 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 0.87 0.00 0.00 0.94 0.00 0.00 15 D 8.68 4.50 0.00 2.76 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.26 0.00 2.32 2.32 0.00 3.76 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.04 0.00 17 L 7.92 4.00 0.00 1.77 1.73 0.95 0.78 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 18 T 8.17 3.88 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 1.23 0.00 0.00 19 T 8.01 3.84 4.44 0.00 0.00 0.00 0.00 0.00 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 20 I 8.35 3.75 1.97 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 1.55 0.81 0.95 0.00 0.00 21 R 8.24 3.96 0.00 2.17 2.03 0.00 3.24 0.00 0.00 3.20 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.69 0.00 22 E 7.99 4.28 0.00 2.14 2.05 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 2.38 2.54 0.00 23 H 8.32 4.35 0.00 3.27 3.50 0.00 5.79 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 C 8.59 4.25 0.00 3.09 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 25 E 8.33 4.09 0.00 2.27 2.13 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 2.68 2.59 0.00 26 Q 7.81 4.44 0.00 2.22 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.63 0.00 0.00 0.00 0.00 0.00 2.48 2.47 0.00 27 T 7.33 4.63 4.41 0.00 0.00 0.00 0.00 0.00 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 28 E 8.76 3.94 0.00 2.02 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 2.39 2.44 0.00 29 K 8.10 3.91 0.00 1.81 1.85 0.00 1.67 0.00 0.00 1.77 0.00 0.00 2.94 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.52 1.53 7.81 30 C 7.99 4.25 0.00 3.18 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 31 V 8.51 3.85 2.25 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 1.13 0.00 0.00 1.06 0.00 0.00 32 K 8.57 3.95 0.00 1.97 1.86 0.00 1.73 0.00 0.00 1.66 0.00 0.00 2.97 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.47 1.70 7.81 33 A 8.20 4.03 1.61 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 34 R 9.16 3.43 0.00 1.50 2.21 0.00 3.11 0.00 0.00 2.75 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.68 0.00 35 E 8.32 3.87 0.00 2.29 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 2.30 2.35 0.00 36 R 8.06 3.98 0.00 1.92 1.97 0.00 3.19 0.00 0.00 3.11 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.94 0.00 37 L 7.85 3.89 0.00 1.73 1.73 0.89 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 38 E 8.33 4.00 0.00 2.12 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 0.00 2.24 2.50 0.00 39 L 7.80 3.95 0.00 1.86 1.70 0.91 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 40 C 8.05 4.18 0.00 2.99 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 41 D 8.55 4.27 0.00 2.80 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 A 8.03 3.97 1.40 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 43 R 7.72 3.96 0.00 1.98 2.07 0.00 3.06 0.00 0.00 2.99 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.52 0.00 44 V 8.20 3.71 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 1.05 0.00 0.00 1.02 0.00 0.00 45 S 8.31 4.20 0.00 3.97 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 46 S 8.18 4.31 0.00 4.06 4.17 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 47 R 7.03 4.67 0.00 1.81 1.88 0.00 3.18 0.00 0.00 3.22 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.77 0.00 48 S 8.47 4.66 0.00 3.84 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 49 H 7.68 4.94 0.00 2.99 3.18 0.00 5.87 0.00 0.00 0.00 0.00 7.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 T 7.31 4.63 4.23 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 1.20 0.00 0.00 51 E 8.72 4.11 0.00 1.97 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 2.25 2.20 0.00 52 E 7.29 4.02 0.00 1.92 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 2.30 2.28 0.00 53 Q 8.10 4.58 0.00 1.95 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 7.20 0.00 0.00 0.00 0.00 0.00 2.22 2.49 0.00 54 C 8.35 5.54 0.00 2.90 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 55 T 7.70 3.47 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 0.14 0.00 0.00 56 E 7.94 3.79 0.00 1.96 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.44 0.00 57 E 8.06 4.12 0.00 2.09 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.42 0.00 58 L 8.24 4.12 0.00 1.82 1.92 1.13 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 59 F 8.91 4.51 0.00 3.25 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 60 D 8.80 4.45 0.00 2.88 2.80 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 61 F 8.54 4.17 0.00 3.21 3.39 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.70 3.71 0.00 1.78 1.69 1.07 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 63 H 8.93 3.96 0.00 3.20 3.47 0.00 5.58 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 A 7.84 3.96 1.32 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 65 R 7.84 3.63 0.00 1.13 1.47 0.00 3.09 0.00 0.00 3.03 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.53 0.00 66 D 8.15 4.26 0.00 2.76 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 67 H 7.72 4.02 0.00 3.11 3.44 0.00 5.76 0.00 0.00 0.00 0.00 7.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 C 7.89 4.36 0.00 2.93 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 69 V 7.97 3.52 2.17 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 0.98 0.00 0.00 0.95 0.00 0.00 70 A 7.82 3.87 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 71 H 7.89 4.19 0.00 3.21 3.38 0.00 5.84 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 K 7.88 4.32 0.00 1.86 1.86 0.00 1.70 0.00 0.00 1.79 0.00 0.00 3.00 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.49 1.56 7.81 73 L 8.19 3.97 0.00 1.84 1.79 1.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 74 F 8.37 4.47 0.00 2.98 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 75 N 8.37 4.44 0.00 2.96 2.91 0.00 0.00 6.92 7.17 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 76 K 7.85 4.38 0.00 1.90 1.86 0.00 1.72 0.00 0.00 1.72 0.00 0.00 3.02 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.42 1.48 7.81 77 L 6.92 4.40 0.00 1.36 1.41 0.83 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 78 K 8.23 4.09 0.00 1.65 1.61 0.00 1.78 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.30 1.37 7.81 * Residues marked with a * may have inaccurate shift predictions.