NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.3688 0.0000 0.0000 62.0710 32.6502 175.3989 3 K 3.8897 8.2367 116.4650 55.1497 32.0445 174.9208 4 M 4.2201 9.3480 125.2104 55.2970 33.8851 174.9606 5 K 4.5047 8.3080 124.7217 54.8173 33.7405 176.7386 6 T 3.9206 8.3063 113.8428 61.6207 69.5388 173.4854 7 H 4.2540 8.9204 125.5830 55.8733 30.1544 175.9961 8 K 4.0578 8.8150 127.4877 59.6957 31.9140 179.4432 9 G 4.1189 8.1992 103.6386 47.5209 0.0000 174.9694 10 A 4.1781 8.1632 122.3253 54.9591 18.8188 179.1588 11 K 3.9921 7.7707 116.5226 59.6402 32.2403 178.1524 12 K 4.4119 8.4123 116.5138 57.0684 32.1485 177.8606 13 R 4.6837 8.1908 114.5234 55.7258 30.6611 174.6607 14 V 4.6976 7.5673 116.1873 61.9731 34.7521 173.3633 15 K 4.6512 8.8340 127.2856 54.5633 35.4887 174.3120 16 I 4.7032 8.2515 127.1153 59.7708 39.0379 176.3060 17 T 4.1969 8.8159 121.6767 61.5120 70.0536 173.1907 18 A 4.3619 8.5268 122.1308 54.1432 19.6523 178.4603 19 S 4.3968 8.0664 107.8463 58.3126 63.9154 173.8942 20 G 3.6582 8.0340 108.1800 46.3504 0.0000 173.2662 21 K 4.5310 8.8775 118.9054 54.9170 35.0502 176.7123 22 V 4.7855 8.1680 120.8027 61.2972 34.2322 174.4292 23 V 5.3531 9.0624 126.1492 60.1889 35.0434 173.9995 24 A 4.9723 8.2800 126.9555 50.2345 23.2094 174.9326 25 M 4.4282 8.5621 118.5801 55.5499 33.0200 176.2541 26 K 4.4596 7.6824 117.9502 55.5251 33.1952 177.6569 27 T 4.0608 8.2774 114.6238 61.8372 69.7143 174.0794 28 G 3.9025 8.6067 110.0080 45.5408 0.0000 174.6003 29 K 4.1568 7.8378 118.6567 55.5074 32.8511 173.7493 30 R 3.7352 8.3461 118.5557 58.5970 29.5029 176.1068 31 H 4.0150 9.3307 117.0696 58.4821 24.4499 178.4893 32 L 3.1380 7.0299 119.3550 52.7018 43.9812 176.7812 33 N 4.6934 7.9885 123.2633 54.1898 40.4476 175.8306 34 W 4.3254 7.9839 126.4738 58.3092 31.7918 176.3969 35 Q 3.8408 8.3569 114.4028 53.9990 25.0919 172.8915 36 K 3.5808 8.5352 123.4417 58.6424 32.2831 175.8253 37 S 4.2099 7.6976 117.6682 57.1374 64.8432 174.3362 38 G 4.3904 9.1578 104.4908 45.9338 0.0000 175.0645 39 K 4.1025 8.4578 119.9564 56.9073 32.1234 176.5612 40 E 4.2839 8.1545 117.8311 58.0870 30.0955 178.3639 41 I 3.4952 7.9436 119.0070 64.7449 37.4545 176.4497 42 R 4.0289 7.5268 118.2143 59.8100 29.9524 177.9464 43 Q 4.4300 7.8272 117.5668 55.8156 25.9910 176.7968 44 K 4.5625 7.5116 118.9821 54.6515 33.1331 176.7077 45 G 4.1405 7.6617 113.1357 44.4553 0.0000 170.5342 46 R 4.8240 8.2847 120.6244 55.8261 31.8728 175.7226 47 K 4.5101 8.4442 117.8959 55.4907 36.0237 175.6410 48 F 4.9358 7.4789 116.6497 56.8930 38.9528 174.5922 49 V 4.5727 8.0809 119.7496 61.1054 34.1723 174.5497 50 L 4.6971 7.9891 124.8978 54.0879 45.0190 178.0429 51 A 4.6529 8.7260 126.9507 53.2007 17.7750 179.0871 52 K 4.1506 9.0546 116.5518 58.2250 32.1168 176.9540 53 P 4.5304 0.0000 0.0000 65.0162 31.5788 177.7866 54 E 3.6957 8.2937 117.2077 59.3801 29.0981 178.9470 55 A 3.9094 7.9169 120.8854 54.9727 18.5539 178.8498 56 E 3.8440 7.7066 116.6127 60.0970 29.5152 180.0908 57 R 3.9341 8.8112 118.6209 59.3174 29.8559 178.8458 58 I 3.9459 7.7409 118.2708 62.8880 37.5375 177.2567 59 K 4.4642 8.1300 119.2255 55.8175 32.5800 176.7895 60 L 5.0822 7.3309 118.4441 53.9587 41.4206 176.8604 61 L 4.0305 7.2463 119.4333 56.8837 42.7384 179.2126 62 L 4.2170 8.1403 118.7390 57.8534 42.1813 178.1178 63 P 4.2122 0.0000 0.0000 64.3083 31.6110 177.0295 64 Y 3.0380 8.1003 118.0531 59.7073 38.0186 171.9751 *65 E 4.1515 8.6202 117.4643 57.2251 30.5285 171.9205 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 2 P 0.00 4.37 0.00 2.20 2.14 0.00 3.77 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 2.00 0.00 3 K 8.24 3.89 0.00 1.86 1.81 0.00 1.75 0.00 0.00 1.67 0.00 0.00 2.90 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.49 7.81 4 M 9.35 4.22 0.00 2.00 1.98 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 2.59 2.58 0.00 5 K 8.31 4.50 0.00 1.78 1.71 0.00 1.81 0.00 0.00 1.75 0.00 0.00 3.02 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.39 1.42 7.81 6 T 8.31 3.92 4.28 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 1.27 0.00 0.00 7 H 8.92 4.25 0.00 3.22 3.31 0.00 5.59 0.00 0.00 0.00 0.00 6.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 K 8.82 4.06 0.00 1.78 1.84 0.00 1.77 0.00 0.00 1.83 0.00 0.00 2.95 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.52 1.44 7.81 9 G 8.20 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 10 A 8.16 4.18 1.25 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 0.00 0.00 0.00 0.00 0.00 0.00 11 K 7.77 3.99 0.00 1.82 2.03 0.00 1.83 0.00 0.00 1.72 0.00 0.00 3.06 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.48 1.52 7.81 12 K 8.41 4.41 0.00 1.73 1.84 0.00 1.74 0.00 0.00 1.76 0.00 0.00 3.10 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.48 1.69 7.81 13 R 8.19 4.68 0.00 1.79 1.92 0.00 3.05 0.00 0.00 3.14 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.54 0.00 14 V 7.57 4.70 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 0.72 0.00 0.00 0.91 0.00 0.00 15 K 8.83 4.65 0.00 1.86 1.59 0.00 1.68 0.00 0.00 1.58 0.00 0.00 2.79 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.32 1.35 7.81 16 I 8.25 4.70 1.85 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.08 0.89 0.00 0.00 17 T 8.82 4.20 4.25 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 0.00 0.00 0.00 1.23 0.00 0.00 18 A 8.53 4.36 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.07 4.40 0.00 3.97 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 20 G 8.03 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.88 4.53 0.00 1.70 1.78 0.00 1.50 0.00 0.00 1.57 0.00 0.00 2.82 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.37 1.40 7.81 22 V 8.17 4.79 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 0.96 0.00 0.00 0.96 0.00 0.00 23 V 9.06 5.35 2.23 0.00 0.00 0.00 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 0.98 0.00 0.00 24 A 8.28 4.97 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 25 M 8.56 4.43 0.00 1.87 1.99 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.50 0.00 26 K 7.68 4.46 0.00 1.52 1.63 0.00 1.60 0.00 0.00 1.64 0.00 0.00 2.79 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.33 1.42 7.81 27 T 8.28 4.06 4.19 0.00 0.00 0.00 0.00 0.00 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 28 G 8.61 3.90 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 0.00 0.00 0.00 0.00 0.00 0.00 29 K 7.84 4.16 0.00 1.63 1.67 0.00 1.86 0.00 0.00 1.70 0.00 0.00 2.98 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.42 1.43 7.81 30 R 8.35 3.74 0.00 1.76 1.93 0.00 3.26 0.00 0.00 3.12 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.76 0.00 31 H 9.33 4.01 0.00 3.34 3.65 0.00 5.68 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 7.03 3.14 0.00 1.87 2.19 1.31 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 0.00 0.00 0.00 0.00 0.00 0.00 33 N 7.99 4.69 0.00 3.00 3.08 0.00 0.00 7.33 9.28 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 34 W 7.98 4.33 0.00 3.26 3.26 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 0.00 35 Q 8.36 3.84 0.00 1.85 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.65 0.00 0.00 0.00 0.00 0.00 2.15 2.37 0.00 36 K 8.54 3.58 0.00 1.68 1.78 0.00 1.43 0.00 0.00 1.64 0.00 0.00 2.72 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.29 1.24 7.81 37 S 7.70 4.21 0.00 4.19 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 38 G 9.16 4.39 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 0.00 39 K 8.46 4.10 0.00 1.99 2.00 0.00 1.76 0.00 0.00 1.80 0.00 0.00 2.88 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.39 7.81 40 E 8.15 4.28 0.00 2.07 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 2.22 2.34 0.00 41 I 7.94 3.50 1.95 0.00 0.00 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 1.61 0.85 1.01 0.00 0.00 42 R 7.53 4.03 0.00 1.95 2.00 0.00 3.27 0.00 0.00 3.23 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.66 0.00 43 Q 7.83 4.43 0.00 2.30 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.62 6.91 0.00 0.00 0.00 0.00 0.00 2.37 2.31 0.00 44 K 7.51 4.56 0.00 1.77 1.64 0.00 1.60 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.26 1.40 7.81 45 G 7.66 4.14 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 0.00 46 R 8.28 4.82 0.00 1.71 1.88 0.00 3.22 0.00 0.00 3.28 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.61 0.00 47 K 8.44 4.51 0.00 1.27 1.58 0.00 1.10 0.00 0.00 1.45 0.00 0.00 2.76 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.17 1.35 7.81 48 F 7.48 4.94 0.00 3.09 3.09 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 0.00 0.00 0.00 0.00 49 V 8.08 4.57 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 0.74 0.00 0.00 0.98 0.00 0.00 50 L 7.99 4.70 0.00 1.80 1.48 0.93 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 51 A 8.73 4.65 1.36 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 0.00 0.00 0.00 52 K 9.05 4.15 0.00 1.82 1.80 0.00 1.51 0.00 0.00 1.69 0.00 0.00 3.14 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.47 7.81 53 P 0.00 4.53 0.00 2.30 2.29 0.00 3.73 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.20 0.00 54 E 8.29 3.70 0.00 2.19 2.25 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 0.00 2.45 2.38 0.00 55 A 7.92 3.91 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 56 E 7.71 3.84 0.00 2.17 2.01 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 2.31 2.38 0.00 57 R 8.81 3.93 0.00 1.96 1.92 0.00 3.05 0.00 0.00 3.26 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.83 0.00 58 I 7.74 3.95 1.86 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 1.84 0.73 0.90 0.00 0.00 59 K 8.13 4.46 0.00 1.85 1.83 0.00 1.52 0.00 0.00 1.63 0.00 0.00 2.85 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.46 7.81 60 L 7.33 5.08 0.00 1.51 1.60 0.91 0.96 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 61 L 7.25 4.03 0.00 1.67 1.63 0.94 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 62 L 8.14 4.22 0.00 1.75 1.77 0.95 0.94 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 63 P 0.00 4.21 0.00 2.23 2.25 0.00 4.08 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.05 0.00 64 Y 8.10 3.04 0.00 2.95 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 *65 E 8.62 4.15 0.00 1.73 1.76 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.