NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.3874 8.3344 115.2900 58.1015 63.1078 172.7264 3 I 4.3584 7.3235 120.0675 57.4568 41.1436 172.7092 4 T 4.5019 9.1193 118.4198 60.5209 70.6564 175.3320 5 S 3.7630 7.6909 115.2582 60.7918 64.0322 175.7298 6 D 4.5313 8.3335 119.9903 57.6886 40.6157 179.2774 7 E 4.1337 8.6567 119.2351 59.3271 29.6977 179.3804 8 V 3.9100 7.9643 118.4463 65.1733 30.9802 177.3319 9 N 4.7152 8.1237 116.6446 56.0512 38.3030 176.4447 10 F 4.3390 8.5562 121.3461 61.8868 39.5805 177.1906 11 L 3.9070 8.7324 119.9167 58.4494 41.8461 179.4133 12 V 3.6524 7.6929 117.7542 66.1613 31.6762 177.0685 13 Y 4.3921 8.8362 120.3140 61.5625 38.3636 178.0564 14 R 3.6743 9.1888 119.1822 59.2817 30.1011 178.1790 15 Y 4.2029 8.1332 118.3445 61.0219 38.9280 179.0572 16 L 3.9777 8.0886 119.5847 57.9407 41.8116 178.9529 17 Q 3.8678 7.6570 117.8282 59.3702 28.4578 179.4068 18 E 3.8542 7.9742 117.9973 59.5501 29.7312 179.3483 19 S 3.9971 7.5893 112.5848 59.2766 62.7849 175.2498 20 G 3.7387 7.3576 109.9253 45.4615 0.0000 174.8950 21 F 4.8422 7.6372 119.5412 56.3742 36.7075 176.5137 22 S 4.1213 7.9688 116.9402 62.2874 62.4847 174.5071 23 H 4.3247 8.1249 117.7833 59.3896 28.5865 177.6820 24 S 4.2002 8.3954 115.9338 61.6150 62.5909 176.7712 25 A 4.2645 8.5685 123.7999 55.2470 18.1101 179.0509 26 F 4.1356 8.4829 119.0586 62.0016 39.3656 177.3698 27 T 3.7791 8.4001 115.0672 66.8054 68.3900 176.5320 28 F 4.0819 8.4699 122.4149 60.9717 39.4093 177.2402 29 G 3.0121 8.4196 106.0823 47.4537 0.0000 175.7223 30 I 3.4449 6.9500 122.0458 63.9600 37.1391 178.0546 31 E 3.8254 7.8526 119.0906 58.7262 29.4079 178.0961 32 S 3.9518 7.1321 111.6662 57.4767 64.9135 173.3300 33 H 3.8794 7.8914 120.4422 57.1597 26.8959 175.7234 34 I 3.5593 7.4820 121.7991 63.9492 38.3747 177.3946 35 S 4.4008 7.7814 111.7789 59.5368 63.2706 174.3736 36 Q 4.2051 7.3245 118.7222 56.7813 29.3716 175.5355 37 S 4.1008 7.5456 112.1923 58.5079 62.2710 174.2041 38 N 4.7604 8.5015 129.1429 52.4383 37.0525 173.6314 39 I 4.5698 7.4880 120.4073 58.8829 41.5778 175.1846 40 N 4.6969 8.4684 121.9371 52.1697 38.3482 175.9479 41 G 3.6858 8.7017 116.2744 48.3216 0.0000 173.4510 42 T 4.2097 7.7205 108.3646 62.8163 69.2503 174.3495 43 L 4.8984 7.7146 122.5638 53.5923 42.5651 177.0945 44 V 4.3452 7.4405 116.1973 59.3362 34.3957 172.8867 45 P 4.3935 0.0000 0.0000 61.8576 31.8283 174.1528 46 P 4.4940 0.0000 0.0000 63.3718 31.7679 176.1403 47 A 3.9044 9.0003 121.5286 52.9706 17.0177 179.3566 48 A 4.0461 7.9148 123.8067 55.7520 18.7891 179.4425 49 L 3.8400 7.8758 118.5497 58.5494 42.5145 178.8134 50 I 3.6445 7.8891 119.5022 64.8219 37.0841 177.9975 51 S 4.1553 7.9272 114.6572 61.0700 62.8252 176.2285 52 I 3.6625 7.5908 124.3536 64.0071 37.2513 177.9053 53 L 4.0419 8.1042 119.4463 57.7317 41.3411 179.3756 54 Q 3.8250 8.0947 118.8755 59.3470 29.2411 179.9412 55 K 4.1187 8.0994 119.1244 59.3384 32.3335 179.5461 56 G 3.9302 8.1100 106.0001 47.6992 0.0000 175.6655 57 L 4.0242 7.9024 120.5666 58.0352 41.7758 179.4601 58 Q 4.1368 7.8091 118.0040 59.0962 28.4915 178.2214 59 Y 4.3913 8.6838 121.0583 60.6205 38.7519 178.4483 60 V 3.4110 7.7059 118.6694 66.0357 31.2180 177.5352 61 E 3.9179 8.6414 118.4909 59.8209 28.8648 179.5942 62 A 4.0872 8.6902 120.6053 55.0336 18.2096 179.5320 63 E 3.9264 7.6608 116.2191 59.0868 28.7655 179.3843 64 I 3.8379 7.7223 120.5452 64.4283 37.0296 178.4736 65 S 4.3911 7.5288 112.6749 60.7649 63.1581 176.1880 66 I 3.7747 7.3200 118.0121 64.3383 37.5311 176.3217 *67 N 4.5111 7.3742 118.0783 52.0671 38.2213 175.6187 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 S 8.33 4.39 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 3 I 7.32 4.36 1.88 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 1.47 0.98 0.92 0.00 0.00 4 T 9.12 4.50 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 1.22 0.00 0.00 5 S 7.69 3.76 0.00 3.92 3.81 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 0.00 0.00 0.00 6 D 8.33 4.53 0.00 2.81 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 7 E 8.66 4.13 0.00 2.20 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 2.35 2.37 0.00 8 V 7.96 3.91 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 1.02 0.00 0.00 0.97 0.00 0.00 9 N 8.12 4.72 0.00 3.29 3.12 0.00 0.00 6.43 8.01 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 10 F 8.56 4.34 0.00 3.24 3.19 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 11 L 8.73 3.91 0.00 2.07 1.78 0.93 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 12 V 7.69 3.65 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 0.71 0.00 0.00 0.99 0.00 0.00 13 Y 8.84 4.39 0.00 3.33 3.15 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 0.00 0.00 0.00 0.00 14 R 9.19 3.67 0.00 2.22 2.00 0.00 3.42 0.00 0.00 3.43 7.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.05 0.00 15 Y 8.13 4.20 0.00 3.07 3.21 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 0.00 16 L 8.09 3.98 0.00 1.95 1.82 0.84 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 17 Q 7.66 3.87 0.00 2.01 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.81 0.00 0.00 0.00 0.00 0.00 2.26 2.06 0.00 18 E 7.97 3.85 0.00 1.82 1.92 0.00 0.00 0.00 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 19 S 7.59 4.00 0.00 2.93 3.14 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 20 G 7.36 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.64 4.84 0.00 3.19 2.90 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 22 S 7.97 4.12 0.00 3.83 3.78 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 23 H 8.12 4.32 0.00 3.29 3.39 0.00 5.69 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 S 8.40 4.20 0.00 4.04 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 25 A 8.57 4.26 1.55 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 0.00 0.00 26 F 8.48 4.14 0.00 3.22 3.37 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.40 3.78 4.35 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 1.24 0.00 0.00 28 F 8.47 4.08 0.00 3.24 3.23 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 29 G 8.42 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 0.00 0.00 0.00 30 I 6.95 3.44 1.66 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 1.41 0.57 0.71 0.00 0.00 31 E 7.85 3.83 0.00 1.89 1.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.21 0.00 32 S 7.13 3.95 0.00 3.48 2.63 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 33 H 7.89 3.88 0.00 3.19 3.23 0.00 5.62 0.00 0.00 0.00 0.00 7.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 I 7.48 3.56 1.42 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 1.35 1.36 0.50 0.00 0.00 35 S 7.78 4.40 0.00 3.99 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 36 Q 7.32 4.21 0.00 2.13 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.97 0.00 0.00 0.00 0.00 0.00 2.29 2.29 0.00 37 S 7.55 4.10 0.00 4.04 3.92 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.50 4.76 0.00 2.73 2.76 0.00 0.00 7.02 7.94 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 39 I 7.49 4.57 2.03 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 1.30 0.80 0.71 0.00 0.00 40 N 8.47 4.70 0.00 2.72 2.69 0.00 0.00 6.92 7.90 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 41 G 8.70 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.72 4.21 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 1.25 0.00 0.00 43 L 7.71 4.90 0.00 1.66 1.60 0.91 0.66 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 44 V 7.44 4.35 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 0.44 0.00 0.00 0.81 0.00 0.00 45 P 0.00 4.39 0.00 2.05 2.05 0.00 3.63 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.10 0.00 46 P 0.00 4.49 0.00 2.04 1.97 0.00 3.82 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.07 0.00 47 A 9.00 3.90 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 48 A 7.91 4.05 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 49 L 7.88 3.84 0.00 2.01 1.68 0.89 0.69 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 50 I 7.89 3.64 1.90 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 1.69 0.97 0.93 0.00 0.00 51 S 7.93 4.16 0.00 4.05 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 0.00 52 I 7.59 3.66 1.86 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 1.52 0.54 0.89 0.00 0.00 53 L 8.10 4.04 0.00 2.01 1.65 0.89 0.59 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 54 Q 8.09 3.82 0.00 2.33 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.83 0.00 0.00 0.00 0.00 0.00 2.37 2.51 0.00 55 K 8.10 4.12 0.00 2.01 1.80 0.00 1.71 0.00 0.00 1.62 0.00 0.00 2.97 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.45 1.44 7.81 56 G 8.11 3.93 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 0.00 0.00 0.00 57 L 7.90 4.02 0.00 2.02 1.75 1.00 1.01 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 58 Q 7.81 4.14 0.00 2.25 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.80 0.00 0.00 0.00 0.00 0.00 2.40 2.60 0.00 59 Y 8.68 4.39 0.00 3.02 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 60 V 7.71 3.41 2.30 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 0.95 0.00 0.00 1.00 0.00 0.00 61 E 8.64 3.92 0.00 2.21 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.55 0.00 62 A 8.69 4.09 1.39 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 0.00 0.00 63 E 7.66 3.93 0.00 1.96 1.88 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 2.09 2.03 0.00 64 I 7.72 3.84 2.01 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 1.58 0.86 0.89 0.00 0.00 65 S 7.53 4.39 0.00 4.05 3.98 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.32 3.77 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 1.38 0.61 0.91 0.00 0.00 *67 N 7.37 4.51 0.00 2.69 2.65 0.00 0.00 6.95 7.44 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 * Residues marked with a * may have inaccurate shift predictions.