NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4387 8.2893 120.3260 54.1318 33.6667 174.9112 2 P 4.1534 0.0000 0.0000 62.9123 32.1401 174.5592 3 R 4.3808 8.8992 123.2434 55.9535 32.3793 176.4570 4 L 4.8278 8.9437 123.5839 53.2460 44.7962 175.1422 5 K 4.6857 9.0693 129.5753 55.4533 33.4180 175.3495 6 V 4.6213 9.0221 128.0246 61.0432 34.9125 174.5737 7 K 5.3414 8.3618 127.0617 53.6352 35.4324 174.9554 8 L 4.2740 8.6607 130.8650 55.7767 42.5113 177.2359 9 V 4.4451 9.1834 119.2155 60.8220 33.7438 175.9049 10 K 4.4896 7.7626 121.0351 53.8255 34.7682 175.4524 11 S 4.1776 8.8537 120.7738 58.3290 62.8200 172.3891 12 P 4.3405 0.0000 0.0000 64.7251 31.7028 173.4753 13 I 3.9492 7.7033 121.2895 61.5428 36.3851 173.7184 14 G 3.2839 8.1309 113.6845 44.9484 0.0000 170.9343 15 Y 4.5961 8.3601 119.0629 55.2968 40.2285 174.2026 16 P 4.2555 0.0000 0.0000 62.9950 33.0766 177.2030 17 K 3.8855 8.8344 122.1488 59.8588 31.9968 178.6050 18 D 4.4971 8.2091 118.3736 57.1289 39.1851 178.5277 19 Q 3.9054 8.2873 119.4355 58.2953 28.6322 179.3859 20 K 4.0435 8.0717 119.2429 59.4131 32.3556 179.0303 21 A 4.0178 8.7843 121.5701 55.6310 17.8729 178.8112 22 A 3.9031 8.4371 119.0682 55.4194 18.6324 179.0869 23 L 4.0091 7.7834 114.5072 57.7454 41.8276 179.7451 24 K 3.8053 8.0060 118.9415 59.7811 31.8466 178.5900 25 A 4.0140 7.8532 119.3803 54.3969 18.2328 178.5330 26 L 4.5324 7.9940 115.8824 53.2460 42.3980 176.6670 27 G 3.9996 7.9689 106.6983 46.6132 0.0000 173.9430 28 L 4.9210 7.8958 117.5481 52.8530 43.3554 175.1370 29 R 4.2449 8.8259 122.9459 57.1920 32.2224 177.9938 30 R 4.1725 7.9528 120.6256 56.0759 31.7053 176.2390 31 L 4.2651 8.1716 119.2334 54.6651 42.5411 177.0744 32 Q 3.4784 8.3967 115.1234 56.8836 27.1878 173.7451 33 Q 4.4084 7.5935 119.3004 55.5640 30.3745 174.5415 34 E 5.1978 8.3414 124.1719 55.0057 33.0245 175.3272 35 R 4.4791 8.7011 119.4709 55.6792 34.3121 173.6716 36 V 4.9765 8.5187 119.3426 59.7209 33.8460 175.0276 37 L 4.8679 8.8119 124.0216 52.4576 46.5335 175.6472 38 E 4.1652 8.8173 120.3393 56.7662 29.7965 176.0464 39 D 4.6663 8.5611 126.7388 54.7994 40.5369 175.5913 40 T 4.7138 7.9751 113.3690 58.0472 71.9747 172.8674 41 P 3.9412 0.0000 0.0000 65.7076 30.9099 178.0881 42 A 3.9891 8.0163 118.6735 55.7356 18.4247 179.7486 43 I 3.5643 7.2717 117.7164 64.6151 37.2849 178.3713 44 R 3.9519 8.6947 119.2175 60.4896 29.9571 178.7345 45 G 3.8652 8.6205 103.3703 48.6326 0.0000 175.1255 46 N 4.2855 8.1460 118.1053 55.5597 38.7300 177.5337 47 V 3.5669 7.8669 118.5135 66.5351 31.7824 177.6602 48 E 4.0816 9.0047 118.4313 59.2818 29.0596 178.4318 49 K 3.7251 7.8009 118.2370 59.7647 33.0125 178.5393 50 V 3.7882 7.7475 111.8358 60.6241 31.5296 178.2122 51 A 3.9114 7.7889 123.6406 55.6272 18.4944 179.1262 52 H 4.1218 8.0603 110.5229 57.9395 28.6179 175.4562 53 L 4.5367 7.6089 118.9563 54.6429 43.8562 176.2405 54 V 4.8806 7.7223 117.0665 60.9717 34.9806 174.7937 55 R 4.5729 8.3131 123.1343 54.5289 31.7453 176.2253 56 V 3.8817 8.3381 124.1342 62.7938 33.1719 175.7099 57 E 4.4839 8.3480 124.8601 55.4039 32.0262 174.1278 58 V 4.0973 8.4000 127.5884 62.9189 32.1929 175.3542 59 V 4.2382 8.4782 130.1205 61.7907 33.9718 176.1335 *60 E 4.1603 8.5016 118.6244 56.1660 30.3181 176.4875 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 8.29 4.44 0.00 2.02 2.07 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 2 P 0.00 4.15 0.00 2.19 2.20 0.00 3.69 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 3 R 8.90 4.38 0.00 1.79 1.88 0.00 3.06 0.00 0.00 3.26 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.62 0.00 4 L 8.94 4.83 0.00 1.71 1.51 1.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 5 K 9.07 4.69 0.00 1.85 1.84 0.00 1.63 0.00 0.00 1.75 0.00 0.00 2.93 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.38 1.37 7.81 6 V 9.02 4.62 2.18 0.00 0.00 0.00 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 0.91 0.00 0.00 7 K 8.36 5.34 0.00 1.80 1.59 0.00 1.94 0.00 0.00 1.66 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.31 1.28 7.81 8 L 8.66 4.27 0.00 1.70 1.52 0.95 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 9 V 9.18 4.45 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 0.76 0.00 0.00 0.98 0.00 0.00 10 K 7.76 4.49 0.00 1.65 1.59 0.00 1.86 0.00 0.00 1.71 0.00 0.00 3.16 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.36 1.43 7.81 11 S 8.85 4.18 0.00 3.90 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 12 P 0.00 4.34 0.00 2.29 2.24 0.00 3.81 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 1.98 0.00 13 I 7.70 3.95 1.93 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 1.39 0.83 0.94 0.00 0.00 14 G 8.13 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 0.00 0.00 0.00 15 Y 8.36 4.60 0.00 2.97 2.95 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 16 P 0.00 4.26 0.00 2.25 2.07 0.00 3.85 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.24 0.00 17 K 8.83 3.89 0.00 1.77 1.91 0.00 1.72 0.00 0.00 1.89 0.00 0.00 3.05 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.56 1.50 7.81 18 D 8.21 4.50 0.00 2.88 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 19 Q 8.29 3.91 0.00 2.40 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.97 0.00 0.00 0.00 0.00 0.00 2.52 2.56 0.00 20 K 8.07 4.04 0.00 2.06 1.86 0.00 1.73 0.00 0.00 1.68 0.00 0.00 3.30 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.51 1.73 7.81 21 A 8.78 4.02 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 22 A 8.44 3.90 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 23 L 7.78 4.01 0.00 1.90 1.73 0.89 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 24 K 8.01 3.81 0.00 1.85 2.02 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.44 1.47 7.81 25 A 7.85 4.01 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 26 L 7.99 4.53 0.00 1.66 1.67 0.92 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 27 G 7.97 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 28 L 7.90 4.92 0.00 1.60 1.58 0.89 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.83 4.24 0.00 1.71 1.74 0.00 3.16 0.00 0.00 3.22 7.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.55 0.00 30 R 7.95 4.17 0.00 1.79 1.88 0.00 3.20 0.00 0.00 3.22 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.65 0.00 31 L 8.17 4.27 0.00 1.71 1.59 0.93 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 8.40 3.48 0.00 2.18 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 6.79 0.00 0.00 0.00 0.00 0.00 2.30 2.41 0.00 33 Q 7.59 4.41 0.00 2.17 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.23 6.71 0.00 0.00 0.00 0.00 0.00 2.32 2.33 0.00 34 E 8.34 5.20 0.00 1.85 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 2.19 2.25 0.00 35 R 8.70 4.48 0.00 1.81 1.69 0.00 3.20 0.00 0.00 3.30 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.56 0.00 36 V 8.52 4.98 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 0.77 0.00 0.00 0.92 0.00 0.00 37 L 8.81 4.87 0.00 1.52 1.48 0.91 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 38 E 8.82 4.17 0.00 1.83 1.93 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 2.31 2.37 0.00 39 D 8.56 4.67 0.00 2.65 2.93 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 40 T 7.98 4.71 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 1.24 0.00 0.00 41 P 0.00 3.94 0.00 2.18 2.06 0.00 3.63 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 2.12 2.20 0.00 42 A 8.02 3.99 1.32 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 43 I 7.27 3.56 1.99 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 1.52 0.99 0.90 0.00 0.00 44 R 8.69 3.95 0.00 1.95 2.01 0.00 3.16 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.81 0.00 45 G 8.62 3.87 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 0.00 0.00 0.00 46 N 8.15 4.29 0.00 2.90 2.86 0.00 0.00 6.78 7.56 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 47 V 7.87 3.57 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 0.81 0.00 0.00 0.91 0.00 0.00 48 E 9.00 4.08 0.00 2.11 1.97 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 2.51 2.45 0.00 49 K 7.80 3.73 0.00 1.94 1.87 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.48 1.53 7.81 50 V 7.75 3.79 1.86 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 0.74 0.00 0.00 0.89 0.00 0.00 51 A 7.79 3.91 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 52 H 8.06 4.12 0.00 3.24 3.50 0.00 5.69 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 L 7.61 4.54 0.00 1.52 1.68 0.52 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 54 V 7.72 4.88 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 0.78 0.00 0.00 0.86 0.00 0.00 55 R 8.31 4.57 0.00 1.81 1.81 0.00 3.16 0.00 0.00 3.08 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.53 0.00 56 V 8.34 3.88 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 0.73 0.00 0.00 0.91 0.00 0.00 57 E 8.35 4.48 0.00 2.03 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 2.18 2.22 0.00 58 V 8.40 4.10 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 0.79 0.00 0.00 0.92 0.00 0.00 59 V 8.48 4.24 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 0.77 0.00 0.00 0.93 0.00 0.00 *60 E 8.50 4.16 0.00 1.77 1.75 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.