NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *1 M 4.3797 8.4045 118.7955 54.4205 33.0982 174.7329 *2 K 4.5505 7.8527 121.3140 55.5083 34.4498 170.3065 3 V 4.2798 7.6244 108.2135 63.0191 35.6849 170.4825 4 E 4.7807 8.3939 122.7478 54.4292 33.7102 173.8045 5 I 4.7613 7.9438 120.9420 59.0215 40.8009 173.9840 6 D 4.7808 8.6155 128.9678 52.7063 42.2201 176.5520 7 S 4.5037 8.3696 120.9356 58.4720 61.6347 174.0455 8 F 5.0789 7.7110 119.2149 59.2522 44.2021 175.3046 9 S 4.2467 9.2592 115.1876 59.4602 62.7417 175.6549 10 G 3.9641 8.2305 107.3025 45.1168 0.0000 173.7837 11 A 4.3815 7.5071 120.8236 51.3504 19.7882 177.3592 12 K 4.2739 8.5857 119.2882 56.5459 33.2484 176.7511 13 I 3.8791 7.9990 125.1727 59.5309 38.5243 175.0908 14 Y 4.7286 6.9768 124.9702 56.7835 38.6103 173.9076 15 P 4.1307 0.0000 0.0000 63.9313 31.9660 175.9681 16 G 3.8859 9.5714 108.8128 46.2781 0.0000 173.0388 17 R 4.4230 7.9295 116.5548 55.3056 34.1589 174.9820 18 G 4.0485 9.1823 105.2520 45.3650 0.0000 172.4892 19 T 4.7580 8.5432 107.5517 59.6078 72.2717 172.6045 20 L 4.9711 8.6139 125.5352 53.3981 44.1536 174.8355 21 F 5.1010 9.0270 129.3313 56.4994 41.6446 174.3395 22 V 4.3485 7.7425 125.6220 60.0043 32.9438 175.2957 23 R 4.3450 8.2668 124.8627 53.6671 32.6036 176.7574 24 G 3.7063 8.7383 110.2499 48.6834 0.0000 174.5554 25 D 4.4464 8.0343 116.6594 53.8662 39.6954 176.6541 26 S 4.0504 7.9898 115.1198 59.3986 60.9352 170.2311 27 K 4.1988 7.7771 119.7215 55.9327 32.6936 175.7738 28 I 4.6982 7.5577 121.6583 59.4760 39.4698 174.9317 29 F 4.3151 9.1618 125.6403 55.3527 42.1403 174.5274 30 R 4.7000 8.1063 121.1784 54.3591 32.8319 174.6212 31 F 5.5283 8.5975 123.1803 54.8574 41.3746 176.6148 32 Q 3.9213 9.3199 125.2137 58.5558 29.4406 174.9591 33 N 5.1831 7.7652 113.4515 50.8763 43.7976 174.6022 34 S 4.1269 8.5663 116.3961 60.7806 61.6868 175.8476 35 K 3.8683 7.9637 122.8229 59.5160 31.6837 178.6606 36 S 4.0765 7.9593 112.5901 61.2966 62.4798 175.8126 37 A 2.5800 7.3395 123.2909 54.3879 18.0087 179.7619 38 S 3.8734 7.5375 112.4859 61.7135 63.0953 176.8658 39 L 3.9634 7.1182 123.4982 57.0734 40.9462 179.2363 40 F 4.1246 7.0030 120.5063 61.0565 38.9162 177.3215 41 K 3.6596 7.3201 116.7283 59.4308 31.9407 178.9223 42 Q 3.9285 7.5622 118.3252 56.9849 29.0191 176.1519 43 R 3.7009 7.2573 115.9391 56.8548 27.5582 176.1255 44 K 4.1111 7.9099 119.5907 56.0217 32.7911 176.4699 45 N 4.6508 8.6272 123.8292 52.6532 39.2780 173.7903 46 P 4.0558 0.0000 0.0000 64.2543 32.3213 178.4076 47 R 3.8686 7.7240 117.1240 58.8921 30.3172 178.0119 48 R 3.8430 7.3194 115.9861 59.4337 30.5791 174.8375 49 I 2.9646 7.3849 115.5660 60.6258 37.3223 172.2830 50 A 4.1766 7.4538 129.5156 54.9545 18.7430 179.1953 51 W 4.5316 7.5398 112.2690 58.6714 29.1267 175.8540 52 T 4.1542 7.7046 116.1677 60.2622 66.7493 174.2384 53 V 2.9667 7.3574 124.8367 62.9931 32.1335 176.8483 54 L 4.1397 7.1527 128.7020 57.2439 43.8208 179.0687 55 F 4.6949 7.6753 115.1434 56.6286 38.5905 176.0306 56 R 3.5091 7.2470 110.2377 56.8284 27.6190 176.2149 57 K 4.5591 7.0467 121.9865 55.9020 31.8788 177.7796 58 H 4.0558 8.9070 118.7127 56.5750 33.5535 172.3642 *59 H 4.3449 9.0554 114.9646 53.7781 28.1819 171.8354 *60 K 4.6431 7.9758 121.5573 55.7820 32.2804 176.4270 *61 K 4.4081 8.1719 124.1511 55.3027 32.8023 174.7934 62 G 3.8168 8.2119 104.2223 48.0242 0.0000 169.5027 63 I 3.0719 8.2302 124.8758 60.5253 38.7551 173.4877 64 T 4.4915 8.2801 119.8681 60.2903 69.2635 173.7845 65 E 4.3090 8.2983 129.5058 54.9907 31.9180 173.8843 66 E 4.2247 8.3743 116.8240 58.6662 27.3747 175.9654 67 V 3.7220 8.3039 121.9278 60.6893 28.3241 172.0423 68 A 4.2145 8.2081 122.8379 52.4931 18.5971 177.7614 69 K 3.9544 8.1900 115.9972 56.2762 33.2806 175.8695 70 K 4.3785 7.8969 115.3393 55.2487 34.4848 174.2020 71 R 4.4692 7.9407 119.5348 55.3969 31.1549 176.0545 72 S 5.0121 9.1393 123.2626 59.4805 64.3268 176.9421 73 R 3.9463 7.6653 120.9551 57.0772 30.8491 175.6526 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 8.40 4.38 0.00 2.05 1.94 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.11 0.00 *2 K 7.85 4.55 0.00 1.60 1.65 0.00 1.83 0.00 0.00 1.71 0.00 0.00 2.81 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.28 1.11 7.81 3 V 7.62 4.28 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 0.79 0.00 0.00 0.93 0.00 0.00 4 E 8.39 4.78 0.00 2.01 1.69 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 2.13 2.19 0.00 5 I 7.94 4.76 1.85 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 1.11 1.33 0.88 0.00 0.00 6 D 8.62 4.78 0.00 2.88 2.75 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 7 S 8.37 4.50 0.00 3.82 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 8 F 7.71 5.08 0.00 3.23 3.13 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 0.00 0.00 0.00 9 S 9.26 4.25 0.00 4.19 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 10 G 8.23 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 11 A 7.51 4.38 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 12 K 8.59 4.27 0.00 1.74 1.74 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.98 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.46 1.54 7.81 13 I 8.00 3.88 1.72 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 1.25 1.33 0.78 0.00 0.00 14 Y 6.98 4.73 0.00 2.98 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 P 0.00 4.13 0.00 2.10 1.99 0.00 4.06 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 2.07 2.06 0.00 16 G 9.57 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 17 R 7.93 4.42 0.00 1.84 1.85 0.00 3.27 0.00 0.00 3.34 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.99 0.00 18 G 9.18 4.05 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 0.00 0.00 0.00 19 T 8.54 4.76 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 1.27 0.00 0.00 20 L 8.61 4.97 0.00 1.62 1.58 0.85 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 21 F 9.03 5.10 0.00 3.30 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 22 V 7.74 4.35 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.00 0.00 0.80 0.00 0.00 23 R 8.27 4.34 0.00 2.25 2.12 0.00 3.67 0.00 0.00 3.83 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.93 0.00 24 G 8.74 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.03 4.45 0.00 2.83 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 26 S 7.99 4.05 0.00 4.06 4.03 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 27 K 7.78 4.20 0.00 2.12 1.23 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.18 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.41 1.34 7.81 28 I 7.56 4.70 1.64 0.00 0.00 0.76 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 0.44 0.75 0.00 0.00 29 F 9.16 4.32 0.00 2.53 1.77 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 30 R 8.11 4.70 0.00 1.82 1.71 0.00 2.98 0.00 0.00 3.13 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.55 0.00 31 F 8.60 5.53 0.00 2.96 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 32 Q 9.32 3.92 0.00 2.24 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.89 6.73 0.00 0.00 0.00 0.00 0.00 2.49 2.24 0.00 33 N 7.77 5.18 0.00 2.80 2.63 0.00 0.00 6.83 7.25 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 34 S 8.57 4.13 0.00 3.93 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 35 K 7.96 3.87 0.00 1.86 1.83 0.00 1.75 0.00 0.00 1.66 0.00 0.00 3.07 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.52 1.50 7.81 36 S 7.96 4.08 0.00 4.01 3.99 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.34 2.58 1.14 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 0.00 0.00 38 S 7.54 3.87 0.00 3.94 4.03 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 39 L 7.12 3.96 0.00 2.00 1.99 0.97 1.15 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 40 F 7.00 4.12 0.00 1.79 2.42 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 41 K 7.32 3.66 0.00 1.74 1.68 0.00 1.53 0.00 0.00 1.44 0.00 0.00 2.59 0.00 0.00 2.21 0.00 0.00 0.00 0.00 1.41 1.41 7.81 42 Q 7.56 3.93 0.00 2.08 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.46 0.00 0.00 0.00 0.00 0.00 2.35 2.41 0.00 43 R 7.26 3.70 0.00 1.98 2.00 0.00 3.12 0.00 0.00 3.01 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.38 0.00 44 K 7.91 4.11 0.00 1.78 1.99 0.00 1.91 0.00 0.00 1.75 0.00 0.00 2.87 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.49 1.43 7.81 45 N 8.63 4.65 0.00 2.74 2.66 0.00 0.00 6.81 8.03 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 46 P 0.00 4.06 0.00 1.85 0.96 0.00 3.54 0.00 0.00 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.60 0.00 47 R 7.72 3.87 0.00 1.72 1.89 0.00 3.31 0.00 0.00 3.19 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.52 0.00 48 R 7.32 3.84 0.00 2.01 1.95 0.00 3.21 0.00 0.00 3.13 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.52 0.00 49 I 7.38 2.96 1.86 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.48 0.91 0.00 0.00 50 A 7.45 4.18 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 51 W 7.54 4.53 0.00 3.35 3.10 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 0.00 0.00 0.00 0.00 52 T 7.70 4.15 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 1.16 0.00 0.00 53 V 7.36 2.97 1.95 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 0.90 0.00 0.00 0.82 0.00 0.00 54 L 7.15 4.14 0.00 1.57 1.56 0.97 0.73 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 55 F 7.68 4.69 0.00 2.77 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 0.00 0.00 0.00 0.00 56 R 7.25 3.51 0.00 1.81 1.85 0.00 2.81 0.00 0.00 2.58 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.46 0.00 57 K 7.05 4.56 0.00 1.89 1.22 0.00 1.75 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.60 1.53 7.81 58 H 8.91 4.06 0.00 3.08 3.27 0.00 5.90 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 *59 H 9.06 4.34 0.00 3.03 3.21 0.00 7.33 0.00 0.00 0.00 0.00 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *60 K 7.98 4.64 0.00 1.87 1.37 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.93 0.00 0.00 2.59 0.00 0.00 0.00 0.00 1.14 0.73 7.81 *61 K 8.17 4.41 0.00 1.77 1.67 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.36 1.01 7.81 62 G 8.21 3.82 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 0.00 0.00 0.00 63 I 8.23 3.07 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 1.30 0.75 0.92 0.00 0.00 64 T 8.28 4.49 4.24 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 1.21 0.00 0.00 65 E 8.30 4.31 0.00 2.08 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 2.32 2.34 0.00 66 E 8.37 4.22 0.00 2.02 2.32 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 2.13 2.26 0.00 67 V 8.30 3.72 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 0.69 0.00 0.00 0.93 0.00 0.00 68 A 8.21 4.21 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 69 K 8.19 3.95 0.00 2.04 1.94 0.00 1.57 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.57 1.44 7.81 70 K 7.90 4.38 0.00 1.85 2.04 0.00 1.75 0.00 0.00 1.70 0.00 0.00 2.94 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.24 1.16 7.81 71 R 7.94 4.47 0.00 1.79 1.85 0.00 3.30 0.00 0.00 3.15 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.60 0.00 72 S 9.14 5.01 0.00 3.82 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 73 R 7.67 3.95 0.00 2.04 2.27 0.00 3.12 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.63 0.00 * Residues marked with a * may have inaccurate shift predictions.