NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 16 S 4.4607 8.3349 115.2843 58.3118 63.5492 172.8792 17 H 4.7815 8.5141 123.8361 53.0248 32.0749 171.9001 18 M 4.3009 9.7727 124.9189 58.1351 34.2600 176.5377 19 S 4.6003 7.3708 112.1579 58.0117 63.2285 173.5485 *26 P 4.1607 0.0000 0.0000 63.0478 31.8164 175.2038 27 L 4.2315 8.2484 120.2335 54.5609 42.7166 175.8563 28 R 4.6798 8.2192 124.0908 53.7057 33.0808 175.3470 29 V 3.6676 8.2598 120.9684 64.9030 31.7645 176.4160 30 G 4.0151 8.9242 115.0890 45.2543 0.0000 173.8146 31 S 4.3377 7.3446 115.4564 58.1408 63.4743 174.1695 32 R 4.2207 8.3335 123.2327 56.0869 30.5783 176.3829 33 V 4.5326 8.0036 114.2202 59.7869 35.9366 173.7825 34 E 4.5688 8.5897 121.5368 54.3686 31.2523 175.0365 35 V 4.1418 8.2934 125.7477 61.3355 32.8176 174.7601 36 I 4.2738 8.2892 128.4263 59.9187 38.0457 175.6503 37 G 3.9980 8.2700 119.4984 44.6478 0.0000 172.1822 38 K 3.9651 8.5586 122.3759 56.2907 32.7883 178.1418 39 G 3.9227 8.3292 114.6348 45.4097 0.0000 172.3892 40 H 4.8923 8.2596 115.7003 53.7527 32.2880 174.0523 41 R 4.4174 8.6233 122.7285 56.6017 31.7340 175.8278 42 G 4.3698 7.9972 106.7085 46.2283 0.0000 172.1134 43 T 4.7612 8.4628 116.2266 61.2547 71.8486 174.2448 44 V 3.9635 8.5988 126.7377 63.2672 31.4467 175.2752 45 A 4.4718 8.4380 129.8358 52.7701 20.4983 176.2238 46 Y 4.7812 7.3127 115.6413 56.4768 42.5389 173.6304 47 V 4.6888 8.4991 125.3420 60.3417 34.7589 175.8371 48 G 3.7950 7.9113 114.3783 44.7255 0.0000 172.2295 49 M 4.8819 8.3837 119.4399 55.0490 32.6118 175.3238 50 T 4.6898 7.8358 109.3054 60.7614 71.7516 172.9917 51 L 4.4768 8.0374 119.4268 55.1568 42.8897 177.9753 52 F 4.4232 6.8617 111.4599 57.4769 38.2852 174.9414 53 A 4.4317 6.5955 121.7950 51.5913 21.4486 175.6452 54 T 4.1067 8.4507 110.3859 62.1030 69.5873 175.0310 55 G 3.7948 8.5380 109.0752 44.2778 0.0000 172.0930 56 K 4.3647 8.1070 119.9961 56.0695 32.6994 176.1324 57 W 4.9428 9.3054 126.5131 54.8399 33.4722 174.5496 58 V 4.8198 9.6401 122.4498 61.3336 33.7333 174.4000 59 G 3.7801 9.3851 116.5645 44.6095 0.0000 172.4113 60 V 4.6478 8.6150 125.2956 60.9768 35.4786 174.4150 61 I 4.5883 8.4016 128.2680 59.8990 38.1692 175.2509 62 L 4.6300 9.0862 128.3283 54.3851 42.2018 177.5542 63 D 4.5173 9.2807 123.0362 57.0788 41.0903 176.8342 64 E 4.6435 7.8213 116.0765 54.6412 31.6533 176.3880 65 A 4.1264 8.1202 124.4643 52.4615 17.1740 178.1244 66 K 4.4860 7.6905 115.9830 56.1092 33.5376 177.5386 67 G 4.3198 8.3196 109.3480 45.2703 0.0000 173.5672 68 K 4.7918 9.0347 117.7957 56.3848 34.9454 175.4880 69 N 5.0272 7.8855 115.9231 51.1702 41.3501 174.2937 70 D 5.0118 8.7617 116.7937 53.3707 40.2722 178.1686 71 G 2.8140 8.9928 109.2588 46.6855 0.0000 173.7523 72 T 4.9467 7.2397 116.1351 61.5673 70.6286 173.9283 73 V 4.1909 8.4517 125.4522 62.2725 34.6502 175.3240 74 Q 3.2724 9.6014 126.2572 57.1959 26.0792 175.0372 75 G 3.9744 8.1491 101.3241 45.7508 0.0000 172.8093 76 R 4.2802 7.7114 120.1664 53.8033 32.0140 174.4410 77 K 4.4845 8.2400 126.3545 55.5545 32.7054 175.2788 78 Y 4.3298 8.5259 124.8070 58.9739 39.4962 175.1505 79 F 4.9116 7.1670 112.5819 56.5036 40.3269 172.0425 80 T 5.1471 8.5067 116.5108 62.2593 71.5154 173.3962 81 C 4.7276 8.2712 119.3610 57.5222 33.2289 173.0575 82 D 4.6836 8.5216 118.1665 53.6605 41.8990 176.3748 83 E 4.0748 8.7021 120.3462 58.1957 29.9580 178.0785 84 G 3.9417 8.9150 110.2716 46.1814 0.0000 174.3264 85 H 4.1786 8.2562 117.0203 56.4441 29.9418 175.2145 86 G 4.4472 8.2879 107.8217 45.6829 0.0000 172.8975 87 I 4.9975 8.6629 122.3443 59.4565 42.1394 173.1912 88 F 5.5705 8.8957 126.5626 56.0604 41.1414 175.1142 89 V 5.0957 9.4826 116.2090 59.6037 36.5964 175.3805 90 R 4.0809 8.4295 120.2496 55.5857 30.8991 177.9432 91 Q 3.9525 8.4728 121.3021 59.0512 29.2476 178.8484 92 S 4.1107 7.9287 111.5151 60.8209 63.0846 174.4850 93 Q 4.3255 8.1402 120.6910 55.8415 28.7673 174.7079 94 I 4.4246 7.4792 117.5371 59.6736 39.1798 174.7343 95 Q 4.3845 8.2414 124.9675 53.9675 31.2482 174.8127 96 V 3.7760 8.0631 125.0287 61.9859 32.5948 175.5991 97 F 4.4644 8.4867 123.7297 57.9499 38.7940 175.2662 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 16 S 8.33 4.46 0.00 3.83 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 17 H 8.51 4.78 0.00 3.17 3.15 0.00 5.96 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 M 9.77 4.30 0.00 1.99 2.10 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.58 0.00 19 S 7.37 4.60 0.00 3.87 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 *26 P 0.00 4.16 0.00 2.20 2.12 0.00 3.76 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.96 0.00 27 L 8.25 4.23 0.00 1.61 1.61 0.92 0.84 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 28 R 8.22 4.68 0.00 1.87 1.77 0.00 3.20 0.00 0.00 3.26 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.77 0.00 29 V 8.26 3.67 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 0.78 0.00 0.00 0.93 0.00 0.00 30 G 8.92 4.02 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 0.00 0.00 0.00 31 S 7.34 4.34 0.00 3.97 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 32 R 8.33 4.22 0.00 1.80 1.86 0.00 3.33 0.00 0.00 3.23 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.59 0.00 33 V 8.00 4.53 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 0.73 0.00 0.00 0.93 0.00 0.00 34 E 8.59 4.57 0.00 1.88 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 2.19 2.32 0.00 35 V 8.29 4.14 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 0.88 0.00 0.00 0.94 0.00 0.00 36 I 8.29 4.27 1.87 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 1.35 0.98 0.91 0.00 0.00 37 G 8.27 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.56 3.97 0.00 1.69 1.67 0.00 1.63 0.00 0.00 1.69 0.00 0.00 3.08 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.38 1.36 7.81 39 G 8.33 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 0.00 0.00 0.00 40 H 8.26 4.89 0.00 3.10 3.22 0.00 5.90 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 R 8.62 4.42 0.00 2.00 2.02 0.00 3.17 0.00 0.00 3.25 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 1.79 0.00 42 G 8.00 4.37 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 0.00 43 T 8.46 4.76 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 1.19 0.00 0.00 44 V 8.60 3.96 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 0.71 0.00 0.00 0.89 0.00 0.00 45 A 8.44 4.47 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.31 4.78 0.00 3.32 2.91 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 0.00 0.00 0.00 0.00 47 V 8.50 4.69 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 0.81 0.00 0.00 0.88 0.00 0.00 48 G 7.91 3.79 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 0.00 0.00 0.00 0.00 0.00 0.00 49 M 8.38 4.88 0.00 2.07 2.08 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.47 0.00 50 T 7.84 4.69 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.59 0.00 0.00 51 L 8.04 4.48 0.00 1.71 1.74 0.91 0.68 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 52 F 6.86 4.42 0.00 2.72 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 53 A 6.60 4.43 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 T 8.45 4.11 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 1.24 0.00 0.00 55 G 8.54 3.79 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 0.00 0.00 0.00 0.00 0.00 0.00 56 K 8.11 4.36 0.00 1.73 1.62 0.00 1.67 0.00 0.00 1.81 0.00 0.00 2.69 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.42 1.46 7.81 57 W 9.31 4.94 0.00 3.44 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 V 9.64 4.82 2.28 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 1.03 0.00 0.00 0.98 0.00 0.00 59 G 9.39 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 0.00 0.00 0.00 60 V 8.62 4.65 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 0.94 0.00 0.00 0.88 0.00 0.00 61 I 8.40 4.59 1.85 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 1.43 0.32 0.97 0.00 0.00 62 L 9.09 4.63 0.00 1.65 1.62 0.92 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 63 D 9.28 4.52 0.00 2.74 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 E 7.82 4.64 0.00 1.95 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.32 0.00 65 A 8.12 4.13 1.16 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 0.00 0.00 66 K 7.69 4.49 0.00 1.49 1.57 0.00 1.70 0.00 0.00 1.67 0.00 0.00 3.16 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.26 1.32 7.81 67 G 8.32 4.32 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 0.00 68 K 9.03 4.79 0.00 1.54 1.78 0.00 1.67 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.34 1.34 7.81 69 N 7.89 5.03 0.00 2.86 2.83 0.00 0.00 5.83 8.07 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 70 D 8.76 5.01 0.00 2.95 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 71 G 8.99 2.81 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 72 T 7.24 4.95 4.32 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 1.15 0.00 0.00 73 V 8.45 4.19 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 0.29 0.00 0.00 0.79 0.00 0.00 74 Q 9.60 3.27 0.00 2.31 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 5.82 0.00 0.00 0.00 0.00 0.00 2.33 2.26 0.00 75 G 8.15 3.97 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 0.00 0.00 0.00 76 R 7.71 4.28 0.00 1.77 1.72 0.00 2.98 0.00 0.00 2.86 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.92 0.00 77 K 8.24 4.48 0.00 1.63 1.58 0.00 1.77 0.00 0.00 1.68 0.00 0.00 2.94 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.40 1.36 7.81 78 Y 8.53 4.33 0.00 3.25 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 F 7.17 4.91 0.00 3.20 3.24 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 0.00 80 T 8.51 5.15 4.31 0.00 0.00 0.00 0.00 0.00 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 81 C 8.27 4.73 0.00 2.97 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 82 D 8.52 4.68 0.00 2.51 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 83 E 8.70 4.07 0.00 1.97 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 2.32 2.26 0.00 84 G 8.91 3.94 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 0.00 0.00 0.00 0.00 0.00 0.00 85 H 8.26 4.18 0.00 3.42 3.49 0.00 5.61 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 G 8.29 4.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 I 8.66 5.00 1.90 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 1.32 1.07 0.94 0.00 0.00 88 F 8.90 5.57 0.00 2.77 2.99 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 89 V 9.48 5.10 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 1.03 0.00 0.00 90 R 8.43 4.08 0.00 1.70 1.61 0.00 2.74 0.00 0.00 2.25 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 1.26 0.00 91 Q 8.47 3.95 0.00 2.02 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.90 0.00 0.00 0.00 0.00 0.00 2.38 2.32 0.00 92 S 7.93 4.11 0.00 3.98 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 93 Q 8.14 4.33 0.00 2.09 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.63 0.00 0.00 0.00 0.00 0.00 2.35 2.34 0.00 94 I 7.48 4.42 2.01 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.02 0.84 0.00 0.00 95 Q 8.24 4.38 0.00 1.84 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.92 0.00 0.00 0.00 0.00 0.00 2.05 2.19 0.00 96 V 8.06 3.78 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 0.85 0.00 0.00 0.87 0.00 0.00 97 F 8.49 4.46 0.00 3.14 2.91 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 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.