NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3143 8.3044 120.3549 55.4251 33.4034 173.8821 2 Q 4.4850 8.1343 122.9161 53.8497 30.8538 173.0273 3 Y 4.8069 9.3567 123.0154 56.0650 41.9854 174.6745 4 K 4.8356 8.6157 121.8927 54.6337 35.6788 175.9555 5 V 4.3199 8.2565 120.4197 61.2673 34.2473 174.3834 6 I 4.2195 8.3439 127.8363 59.5105 38.2906 174.9598 7 L 4.4555 7.7556 125.7949 53.6242 42.9136 176.1025 8 N 4.2175 8.1206 117.0203 52.7985 39.8397 171.2094 *19 E 3.9518 7.9511 121.2038 55.0673 30.3071 176.3137 20 A 3.6499 8.5787 129.6834 54.1396 18.7007 176.8728 21 V 3.4204 6.9859 115.3487 62.8636 31.4451 175.3112 22 D 4.3344 8.6604 127.8853 53.9404 41.1579 176.1786 23 A 3.9831 8.8399 129.8291 55.4596 18.2690 178.7283 24 A 3.9428 7.5143 118.7233 55.5585 18.2956 180.1065 25 T 3.8402 7.8108 113.8649 66.6175 68.5796 176.5731 26 F 4.1872 8.2450 122.0783 61.4804 39.3020 176.6463 27 E 3.6142 8.0681 117.9402 59.4372 29.2468 179.6587 28 K 4.0285 7.8900 117.8296 59.2985 32.0433 179.4119 29 V 3.5826 8.0470 118.8644 66.1639 31.4565 178.2927 30 V 3.6679 7.7022 117.7050 65.9059 31.3993 177.7375 31 K 3.9607 8.5410 119.6999 59.6463 32.0075 178.6798 32 Q 3.9893 8.8281 118.4783 59.0199 28.5863 178.1481 33 F 3.9920 8.6289 122.0406 61.6693 39.1978 177.4507 34 F 3.7833 8.5307 116.8443 60.6417 38.6928 177.3921 35 N 4.5108 8.3051 117.4380 55.9638 38.0940 177.1870 36 D 4.3134 8.3574 119.6509 56.8523 40.8493 177.5163 37 N 4.6467 7.1903 114.9269 52.3997 38.6088 175.4131 38 G 3.8307 8.0405 108.0865 46.1863 0.0000 173.7877 39 V 4.3413 8.0400 119.5630 60.4930 33.6237 173.7638 40 D 5.1297 8.3829 126.3583 52.5692 42.8833 175.0504 41 G 3.8885 7.7932 113.0083 45.2877 0.0000 171.6027 42 E 4.6527 8.0270 117.5146 53.8788 33.3608 175.6210 43 W 4.3050 8.6129 120.9638 56.3684 29.8527 176.1009 44 T 4.7600 8.2632 111.9769 59.8841 71.5284 172.4330 45 Y 4.4290 8.4335 119.4387 56.6389 38.8074 175.9694 46 D 4.6891 8.5986 124.7110 53.7568 41.8237 176.0199 47 D 4.4928 8.4364 120.7052 53.9071 41.4663 176.5175 48 A 4.2316 8.4354 124.8052 53.1544 18.9192 177.2762 49 T 4.7267 8.1120 114.6732 61.8023 72.4943 173.8656 50 K 4.7071 8.6012 124.2487 54.8399 34.6466 175.7600 51 T 4.5836 8.1374 118.2107 61.4651 71.5252 173.7902 52 F 4.2150 8.8554 127.8271 58.0730 38.9926 174.5484 53 T 4.2731 7.7102 125.6847 61.6882 69.2881 175.3970 54 V 3.6635 8.2106 126.6670 63.5664 32.0893 175.4960 55 T 4.4778 8.1987 122.8124 64.2409 69.0950 174.7393 56 E 4.2722 8.0852 126.1334 56.5640 30.0582 176.2307 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 8.30 4.31 0.00 1.89 1.96 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 1.79 0.00 2 Q 8.13 4.49 0.00 2.09 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.55 0.00 0.00 0.00 0.00 0.00 2.26 2.48 0.00 3 Y 9.36 4.81 0.00 3.02 2.89 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 0.00 0.00 0.00 4 K 8.62 4.84 0.00 1.74 1.72 0.00 1.71 0.00 0.00 1.65 0.00 0.00 2.92 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.43 7.81 5 V 8.26 4.32 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 0.42 0.00 0.00 1.07 0.00 0.00 6 I 8.34 4.22 1.83 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 1.40 0.61 0.87 0.00 0.00 7 L 7.76 4.46 0.00 1.39 1.41 0.21 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.12 4.22 0.00 2.57 2.63 0.00 0.00 7.14 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 *19 E 7.95 3.95 0.00 2.27 1.83 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 2.20 2.42 0.00 20 A 8.58 3.65 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 21 V 6.99 3.42 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 0.69 0.00 0.00 0.96 0.00 0.00 22 D 8.66 4.33 0.00 2.79 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.84 3.98 1.26 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 0.00 0.00 24 A 7.51 3.94 1.38 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 25 T 7.81 3.84 4.38 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 1.25 0.00 0.00 26 F 8.24 4.19 0.00 3.05 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 27 E 8.07 3.61 0.00 2.09 1.74 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 1.47 2.27 0.00 28 K 7.89 4.03 0.00 2.00 1.89 0.00 1.70 0.00 0.00 1.60 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.50 1.62 7.81 29 V 8.05 3.58 2.21 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 1.08 0.00 0.00 1.01 0.00 0.00 30 V 7.70 3.67 2.44 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 1.16 0.00 0.00 0.50 0.00 0.00 31 K 8.54 3.96 0.00 2.15 2.04 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.47 1.46 7.81 32 Q 8.83 3.99 0.00 2.37 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.45 0.00 0.00 0.00 0.00 0.00 2.67 2.55 0.00 33 F 8.63 3.99 0.00 3.06 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 34 F 8.53 3.78 0.00 3.27 3.25 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 0.00 35 N 8.31 4.51 0.00 2.87 2.87 0.00 0.00 6.56 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 36 D 8.36 4.31 0.00 2.53 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.19 4.65 0.00 2.36 2.58 0.00 0.00 7.04 7.54 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 38 G 8.04 3.83 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 0.00 0.00 0.00 39 V 8.04 4.34 2.34 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 1.05 0.00 0.00 1.03 0.00 0.00 40 D 8.38 5.13 0.00 2.64 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 41 G 7.79 3.89 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 0.00 0.00 0.00 0.00 0.00 0.00 42 E 8.03 4.65 0.00 1.86 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 2.15 2.23 0.00 43 W 8.61 4.30 0.00 3.23 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 44 T 8.26 4.76 4.30 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 0.00 0.00 0.00 1.22 0.00 0.00 45 Y 8.43 4.43 0.00 3.02 2.97 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 0.00 0.00 0.00 46 D 8.60 4.69 0.00 2.74 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 47 D 8.44 4.49 0.00 2.70 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 48 A 8.44 4.23 1.26 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 0.00 0.00 49 T 8.11 4.73 4.27 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 1.24 0.00 0.00 50 K 8.60 4.71 0.00 1.75 1.73 0.00 1.72 0.00 0.00 1.73 0.00 0.00 2.81 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.36 1.44 7.81 51 T 8.14 4.58 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 52 F 8.86 4.21 0.00 2.99 3.05 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 0.00 0.00 0.00 53 T 7.71 4.27 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 1.14 0.00 0.00 54 V 8.21 3.66 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 0.86 0.00 0.00 0.98 0.00 0.00 55 T 8.20 4.48 4.22 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 1.18 0.00 0.00 56 E 8.09 4.27 0.00 1.91 1.80 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 2.20 2.25 0.00 * Residues marked with a * may have inaccurate shift predictions.