NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4533 8.4045 118.7933 53.6740 32.7926 176.2506 2 K 4.2587 7.8976 121.6144 55.1095 36.8819 176.2305 3 E 3.7720 7.9114 118.1648 55.0811 32.0602 175.4836 4 G 4.1222 8.7746 109.7961 45.4303 0.0000 172.4072 5 I 4.6191 7.9425 122.2592 60.3022 39.4767 177.0927 *6 H 5.1451 7.9291 116.5135 54.9730 28.6480 177.4264 7 P 5.1787 0.0000 0.0000 63.8646 31.5085 175.8535 8 K 4.5880 8.9809 118.7916 55.6915 37.0110 177.5141 9 L 4.2870 8.9373 120.9845 55.4399 41.9025 180.4398 10 V 3.4872 9.5385 118.5234 62.8983 30.1862 174.9350 11 P 4.5174 0.0000 0.0000 65.0179 31.4740 179.6615 12 A 4.1997 7.6966 122.1838 55.4822 19.4053 180.3377 13 R 4.6027 7.1157 118.8533 55.7643 28.7168 185.0000 14 I 3.9431 8.5452 116.0459 60.4515 34.0370 176.0379 15 I 3.7163 7.9930 123.2301 61.3644 35.8520 178.7309 16 C 4.4094 8.9921 125.9436 54.6895 39.6013 172.2870 17 G 4.0126 8.4462 109.3354 45.1808 0.0000 176.0972 18 C 4.4622 7.8643 121.5032 54.8424 35.0679 174.2350 19 G 3.7407 8.0740 119.7561 46.1146 0.0000 175.0006 20 N 4.8015 8.4578 131.8920 52.1279 36.6859 174.9332 21 V 4.5531 7.5232 117.0905 61.0467 35.3552 179.7069 22 I 3.7132 7.3522 118.4755 62.9105 35.2190 183.0890 23 E 5.9800 8.1549 129.2660 57.6270 33.1105 182.8543 24 T 3.8066 8.8927 109.3286 63.2396 67.6650 175.2088 *25 Y 4.7673 8.2838 117.9674 59.7501 41.8570 178.0331 26 S 4.6934 8.0220 113.4384 58.5976 64.9566 176.9110 27 T 4.4222 8.0568 114.4830 62.7995 69.0793 179.6134 28 K 4.6274 7.5056 121.3570 54.1939 36.5075 180.1038 29 P 4.1250 0.0000 0.0000 64.6019 27.3191 177.0378 30 E 4.0610 7.9892 114.3205 57.3771 30.0195 180.0547 31 I 3.4945 7.9278 117.5085 62.1487 34.7840 179.0649 *32 Y 4.6412 7.3536 120.5908 58.5179 35.9956 182.9303 33 V 4.4146 8.5343 120.2393 61.6530 33.6894 173.7504 34 E 4.6869 8.1507 122.9246 54.9467 30.1783 175.8355 35 V 3.6293 8.9083 120.3526 63.6870 30.7731 177.1923 36 C 4.2565 8.3932 125.6466 55.5940 40.5222 171.1319 37 S 4.5474 9.2146 114.9300 60.4854 63.4533 171.2665 38 K 4.6735 8.7623 124.2731 55.8093 34.7066 179.8149 39 C 4.6397 9.1881 114.2299 57.8148 40.5088 170.0277 *40 H 4.1170 8.3077 129.4674 53.5301 25.9423 174.4114 41 P 4.6361 0.0000 0.0000 62.2085 31.6642 173.3970 *42 F 4.1763 9.1357 128.7088 57.8245 36.7163 174.6309 *43 Y 4.1231 7.3802 121.9724 60.6181 37.0606 181.3058 44 T 4.3523 7.5772 110.8464 60.7861 68.0947 178.2249 45 G 3.9089 8.6203 117.3760 46.6622 0.0000 175.7200 46 Q 4.5492 8.3151 128.7128 55.4163 29.6481 177.9881 47 Q 4.1324 8.8284 117.9852 59.3334 28.0939 181.1658 48 R 4.7352 8.3292 117.2547 56.3230 31.7982 180.9610 *49 F 4.3251 8.5943 119.5852 58.6659 41.7514 174.7483 *50 V 3.9936 8.4560 114.1863 62.9189 32.1236 171.1678 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 4.45 0.00 2.05 1.97 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 7.90 4.26 0.00 1.79 1.56 0.00 1.78 0.00 0.00 1.73 0.00 0.00 2.91 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.26 1.07 7.81 3 E 7.91 3.77 0.00 2.06 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 2.18 1.88 0.00 4 G 8.77 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.94 4.62 1.87 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 1.27 0.87 0.91 0.00 0.00 *6 H 7.93 5.15 0.00 2.91 2.44 0.00 7.12 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 P 0.00 5.18 0.00 2.01 1.12 0.00 3.75 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.57 0.00 8 K 8.98 4.59 0.00 1.72 1.56 0.00 1.75 0.00 0.00 1.74 0.00 0.00 2.76 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.25 0.97 7.81 9 L 8.94 4.29 0.00 1.55 1.34 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 10 V 9.54 3.49 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 0.82 0.00 0.00 0.93 0.00 0.00 11 P 0.00 4.52 0.00 1.99 2.07 0.00 3.71 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 2.00 1.58 0.00 12 A 7.70 4.20 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 13 R 7.12 4.60 0.00 1.81 1.10 0.00 3.28 0.00 0.00 3.26 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.45 0.00 14 I 8.55 3.94 1.87 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 1.27 1.10 0.91 0.00 0.00 15 I 7.99 3.72 1.87 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 1.27 1.09 0.91 0.00 0.00 16 C 8.99 4.41 0.00 2.72 2.79 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 17 G 8.45 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 C 7.86 4.46 0.00 2.75 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 19 G 8.07 3.74 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 0.00 0.00 0.00 0.00 0.00 0.00 20 N 8.46 4.80 0.00 2.76 2.69 0.00 0.00 6.55 7.67 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 21 V 7.52 4.55 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 0.70 0.00 0.00 0.93 0.00 0.00 22 I 7.35 3.71 1.87 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 1.16 1.09 0.91 0.00 0.00 23 E 8.15 5.98 0.00 2.01 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 0.00 2.02 1.86 0.00 24 T 8.89 3.81 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 *25 Y 8.28 4.77 0.00 2.26 2.14 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 26 S 8.02 4.69 0.00 3.55 3.68 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 27 T 8.06 4.42 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 28 K 7.51 4.63 0.00 1.70 1.53 0.00 1.92 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.25 0.99 7.81 29 P 0.00 4.13 0.00 2.09 2.02 0.00 3.70 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.56 0.00 30 E 7.99 4.06 0.00 1.98 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 0.00 2.23 1.88 0.00 31 I 7.93 3.49 1.87 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 1.16 0.97 0.91 0.00 0.00 *32 Y 7.35 4.64 0.00 2.31 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 V 8.53 4.41 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 0.88 0.00 0.00 0.93 0.00 0.00 34 E 8.15 4.69 0.00 1.93 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 1.82 0.00 35 V 8.91 3.63 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 0.86 0.00 0.00 0.93 0.00 0.00 36 C 8.39 4.26 0.00 2.84 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 37 S 9.21 4.55 0.00 3.59 3.40 0.00 0.00 0.00 0.00 0.00 0.00 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 8.76 4.67 0.00 1.70 0.80 0.00 1.72 0.00 0.00 1.74 0.00 0.00 2.97 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.25 0.99 7.81 39 C 9.19 4.64 0.00 2.68 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 *40 H 8.31 4.12 0.00 3.01 3.14 0.00 7.15 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 P 0.00 4.64 0.00 2.08 1.86 0.00 3.81 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.58 0.00 *42 F 9.14 4.18 0.00 2.47 2.35 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 *43 Y 7.38 4.12 0.00 2.23 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 0.00 0.00 0.00 0.00 44 T 7.58 4.35 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 45 G 8.62 3.91 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 0.00 0.00 0.00 46 Q 8.32 4.55 0.00 2.09 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.96 0.00 0.00 0.00 0.00 0.00 2.28 1.92 0.00 47 Q 8.83 4.13 0.00 2.01 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.68 0.00 0.00 0.00 0.00 0.00 2.32 2.21 0.00 48 R 8.33 4.74 0.00 1.76 0.77 0.00 3.28 0.00 0.00 3.26 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.18 0.00 *49 F 8.59 4.33 0.00 2.23 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 0.00 0.00 0.00 *50 V 8.46 3.99 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 0.82 0.00 0.00 0.93 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.