NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 C 3.9639 8.3449 120.8167 60.1344 32.0532 169.4798 5 Y 4.0139 8.5628 132.4948 56.2791 35.7206 168.5725 6 T 4.2199 9.7772 118.2107 61.4631 72.0038 174.9709 7 E 4.0434 8.7194 121.4434 59.2258 29.4871 179.4537 8 L 3.9720 7.9135 120.2892 58.0639 42.2556 178.3985 9 E 3.9209 8.3578 118.6568 59.6699 29.4705 179.5388 10 K 3.8243 8.2139 117.9443 59.5584 31.7003 179.2253 11 A 4.2229 7.9620 120.7659 54.8329 18.2898 179.8538 12 V 3.8939 7.8680 117.1685 66.1551 31.6021 178.3750 13 I 3.8080 7.8144 119.8163 64.1439 36.8719 178.5102 14 V 3.8246 8.4556 119.6631 65.8600 31.1646 178.0480 15 L 4.3336 7.7953 117.6587 57.4475 41.7005 179.4688 16 V 4.1015 8.2256 118.4228 66.2829 31.5569 178.0406 17 E 4.1923 8.9396 118.8482 59.2930 29.0620 178.6482 18 N 4.4414 8.1800 116.3702 56.8545 39.3189 176.2747 19 F 3.8901 8.1881 121.8105 61.5176 39.5571 176.6850 20 Y 3.8364 8.1405 115.3900 60.1429 37.5182 177.4927 21 K 4.0793 8.1382 119.3707 58.0967 32.0955 176.4964 22 Y 3.7882 7.7359 115.3652 57.8170 38.8173 175.4142 23 V 3.8542 7.0527 120.7686 61.7794 32.4289 175.6904 24 S 4.1860 8.4202 121.8287 57.3924 63.7026 173.4779 25 K 3.6672 8.3125 125.4526 58.3680 32.0557 176.2357 26 Y 3.9710 8.2309 121.8297 57.9924 35.7117 169.3949 27 S 4.3311 7.9495 115.4447 57.8574 62.9495 173.9926 28 L 4.0148 8.5276 128.1555 56.7157 42.2089 176.5567 29 V 4.1732 7.5985 117.7548 61.4916 31.1758 175.2215 30 K 4.3340 8.6084 126.6748 57.4830 32.5103 177.5721 31 N 5.2626 8.1908 114.8311 52.6579 39.2030 174.0096 32 K 5.2460 7.8186 116.7053 54.7116 36.2135 175.6706 33 I 4.4761 8.5686 117.1720 59.2212 40.4776 175.2805 34 S 4.6685 8.4189 117.9717 57.6516 64.6225 174.9967 35 K 3.9412 9.0098 120.2336 60.1333 31.7232 179.5327 36 S 4.0447 8.0839 113.5881 61.5419 63.0562 176.4408 37 S 4.3036 8.5852 119.2427 61.1520 62.4888 176.3521 38 F 3.9719 8.4674 123.6116 61.3755 39.1711 176.9678 39 R 3.7503 8.7507 118.2055 59.4623 29.9387 178.1863 40 E 3.8438 8.5500 118.9857 59.9016 29.4736 178.8542 41 M 3.4124 8.0102 119.4351 57.5715 32.1223 178.1063 42 L 3.6213 7.6177 119.1334 58.4306 41.5770 179.1387 43 Q 3.6807 7.4242 117.1381 59.1337 29.2672 178.7784 44 K 4.3271 8.4086 118.0366 56.9393 32.6538 177.2516 45 E 4.6399 7.8896 116.8661 56.0236 31.9454 175.7211 46 L 4.7401 7.4755 119.9598 54.4691 42.7880 177.3020 47 N 4.3985 8.2998 117.4059 56.9126 39.3442 175.8375 48 H 4.1004 8.1606 113.4134 59.2872 28.8916 176.4463 49 M 4.0643 8.0469 118.2525 57.8234 32.8714 177.0851 50 L 4.5781 7.6751 120.3158 54.0892 42.1539 175.4747 *72 G 3.8088 8.3779 110.8853 46.5384 0.0000 173.9106 73 R 4.4535 8.2460 118.3431 55.4021 32.6285 176.2831 74 I 4.4695 8.7805 121.8697 59.9143 38.9499 176.5598 75 S 4.8140 8.8067 121.9111 57.5398 64.4536 175.0086 76 F 2.6249 8.6943 121.4270 61.2736 38.6498 176.7504 77 D 4.2750 7.9975 117.6985 57.4742 40.7415 178.5105 78 E 3.9127 7.7749 119.0772 59.2459 29.4002 178.6128 79 Y 3.9191 8.2868 120.1033 60.2333 38.7738 177.6902 80 W 3.9409 7.9724 129.5751 61.0773 30.7094 178.1354 81 T 3.8888 8.1899 115.5144 66.3431 67.5662 176.6156 82 L 4.0210 7.2301 119.6466 57.3712 42.2097 178.6752 83 I 3.7506 8.2209 120.4568 64.5123 36.9443 178.6589 84 G 3.5197 7.9726 106.5289 47.4255 0.0000 176.0401 85 G 3.6705 7.8751 106.9225 46.9121 0.0000 175.0632 86 I 4.1429 7.3129 121.0627 63.4528 38.2848 177.5946 87 T 4.2604 7.6280 109.0508 62.9514 69.1188 177.2100 88 G 3.4161 8.0505 111.7261 48.4495 0.0000 174.0792 89 P 4.4906 0.0000 0.0000 62.8838 30.9390 176.5366 90 I 4.5252 7.7848 116.1746 59.5652 39.6704 176.7707 91 A 4.0130 8.5153 122.7673 55.4212 17.9943 180.2656 92 K 3.9340 7.9680 116.9554 59.5793 32.0341 179.1952 93 L 3.9754 7.8439 117.4619 57.8627 41.3521 178.9665 94 I 3.8420 7.8652 119.7308 64.9398 37.1263 177.8889 95 H 4.2952 8.1624 118.6587 59.0603 29.3979 175.8956 96 E 4.1792 8.1858 118.9007 56.4391 29.4445 176.4120 97 Q 4.4504 7.6398 117.1699 56.9542 31.2277 175.5647 98 E 4.1361 7.7457 119.6962 56.6465 29.3706 176.6166 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 4 C 8.34 3.96 0.00 2.78 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 5 Y 8.56 4.01 0.00 3.26 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 6 T 9.78 4.22 4.29 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 1.27 0.00 0.00 7 E 8.72 4.04 0.00 2.03 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 0.00 2.44 2.34 0.00 8 L 7.91 3.97 0.00 1.79 1.70 0.98 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 9 E 8.36 3.92 0.00 2.21 1.82 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 2.35 2.41 0.00 10 K 8.21 3.82 0.00 1.98 1.89 0.00 1.91 0.00 0.00 1.72 0.00 0.00 3.06 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.53 1.76 7.81 11 A 7.96 4.22 1.41 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 0.00 0.00 0.00 12 V 7.87 3.89 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 1.11 0.00 0.00 1.10 0.00 0.00 13 I 7.81 3.81 1.88 0.00 0.00 0.67 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 0.19 0.88 0.00 0.00 14 V 8.46 3.82 2.33 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 1.11 0.00 0.00 0.99 0.00 0.00 15 L 7.80 4.33 0.00 2.14 2.14 0.99 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 16 V 8.23 4.10 2.39 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 1.20 0.00 0.00 0.92 0.00 0.00 17 E 8.94 4.19 0.00 2.20 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 0.00 2.55 2.50 0.00 18 N 8.18 4.44 0.00 2.90 3.14 0.00 0.00 7.19 6.49 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 19 F 8.19 3.89 0.00 2.65 3.11 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 0.00 0.00 0.00 0.00 20 Y 8.14 3.84 0.00 3.19 3.02 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 0.00 0.00 0.00 21 K 8.14 4.08 0.00 1.95 1.93 0.00 1.77 0.00 0.00 1.77 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.11 1.36 7.81 22 Y 7.74 3.79 0.00 3.10 2.96 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 23 V 7.05 3.85 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 0.76 0.00 0.00 0.61 0.00 0.00 24 S 8.42 4.19 0.00 4.03 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 K 8.31 3.67 0.00 1.48 1.26 0.00 1.61 0.00 0.00 0.96 0.00 0.00 2.75 0.00 0.00 2.95 0.00 0.00 0.00 0.00 0.84 1.20 7.81 26 Y 8.23 3.97 0.00 3.15 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 27 S 7.95 4.33 0.00 3.90 3.77 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.53 4.01 0.00 1.68 1.71 0.95 0.93 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 29 V 7.60 4.17 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 0.92 0.00 0.00 0.96 0.00 0.00 30 K 8.61 4.33 0.00 1.87 1.95 0.00 1.79 0.00 0.00 1.75 0.00 0.00 3.05 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.50 7.81 31 N 8.19 5.26 0.00 2.79 2.98 0.00 0.00 6.72 7.61 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 32 K 7.82 5.25 0.00 1.62 1.75 0.00 1.78 0.00 0.00 1.80 0.00 0.00 3.02 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.51 7.81 33 I 8.57 4.48 1.84 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.92 0.42 0.00 0.00 34 S 8.42 4.67 0.00 3.95 4.06 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 35 K 9.01 3.94 0.00 1.85 1.99 0.00 1.68 0.00 0.00 1.87 0.00 0.00 2.98 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.54 1.54 7.81 36 S 8.08 4.04 0.00 4.07 4.15 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 37 S 8.59 4.30 0.00 4.05 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 0.00 38 F 8.47 3.97 0.00 3.18 3.28 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 39 R 8.75 3.75 0.00 2.04 1.96 0.00 3.24 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 1.67 1.72 0.00 40 E 8.55 3.84 0.00 2.06 2.22 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 2.46 2.40 0.00 41 M 8.01 3.41 0.00 1.52 0.57 0.00 0.00 0.00 0.00 0.00 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.96 0.00 42 L 7.62 3.62 0.00 1.55 1.46 0.56 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 43 Q 7.42 3.68 0.00 2.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.88 0.00 0.00 0.00 0.00 0.00 2.36 2.43 0.00 44 K 8.41 4.33 0.00 1.76 1.85 0.00 1.72 0.00 0.00 1.78 0.00 0.00 3.20 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.70 1.71 7.81 45 E 7.89 4.64 0.00 1.86 1.90 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 2.20 2.28 0.00 46 L 7.48 4.74 0.00 1.41 1.54 0.85 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 47 N 8.30 4.40 0.00 2.95 2.79 0.00 0.00 7.05 7.89 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 48 H 8.16 4.10 0.00 3.14 3.30 0.00 5.98 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 M 8.05 4.06 0.00 1.93 2.11 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.57 0.00 50 L 7.68 4.58 0.00 1.91 1.44 0.98 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 *72 G 8.38 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 0.00 0.00 0.00 73 R 8.25 4.45 0.00 1.74 2.06 0.00 3.22 0.00 0.00 3.24 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.68 0.00 74 I 8.78 4.47 1.91 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.68 0.80 0.00 0.00 75 S 8.81 4.81 0.00 3.95 4.04 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 76 F 8.69 2.62 0.00 2.51 2.98 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 77 D 8.00 4.27 0.00 2.70 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 78 E 7.77 3.91 0.00 2.03 1.90 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 2.28 2.27 0.00 79 Y 8.29 3.92 0.00 2.99 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 W 7.97 3.94 0.00 2.93 2.86 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 0.00 0.00 0.00 81 T 8.19 3.89 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 1.18 0.00 0.00 82 L 7.23 4.02 0.00 1.59 1.70 0.33 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 83 I 8.22 3.75 1.45 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.43 0.55 0.00 0.00 84 G 7.97 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 G 7.88 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 I 7.31 4.14 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.88 0.86 0.00 0.00 87 T 7.63 4.26 4.15 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 1.17 0.00 0.00 88 G 8.05 3.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 P 0.00 4.49 0.00 2.03 2.07 0.00 3.81 0.00 0.00 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.04 0.00 90 I 7.78 4.53 1.85 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 1.69 0.92 0.00 0.00 91 A 8.52 4.01 1.37 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 0.00 0.00 92 K 7.97 3.93 0.00 1.82 1.88 0.00 1.68 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.53 1.52 7.81 93 L 7.84 3.98 0.00 1.75 1.73 0.91 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 94 I 7.87 3.84 1.87 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.08 0.91 0.00 0.00 95 H 8.16 4.30 0.00 3.31 3.46 0.00 5.77 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 E 8.19 4.18 0.00 2.06 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 0.00 2.31 2.38 0.00 97 Q 7.64 4.45 0.00 2.18 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.28 6.74 0.00 0.00 0.00 0.00 0.00 2.26 2.27 0.00 98 E 7.75 4.14 0.00 1.99 1.87 0.00 0.00 0.00 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 2.42 0.00 * Residues marked with a * may have inaccurate shift predictions.