NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 M 4.4460 8.2893 120.3496 55.0982 33.0188 175.1981 4 S 4.1427 8.3399 121.3953 56.9049 64.0025 173.4448 5 L 4.0890 8.6816 122.3805 56.8744 42.7485 179.2842 6 E 4.2155 8.1522 118.5387 59.1840 29.7496 177.6493 7 V 3.6902 7.4959 117.7176 66.0378 31.5209 177.3089 8 F 4.1138 8.4261 119.7353 61.8586 39.2450 176.9587 9 E 3.9429 8.0248 116.7802 58.7835 28.3044 179.0390 10 K 4.0719 7.7557 118.4409 58.5184 32.1070 178.8114 11 L 3.8731 7.2925 118.4843 57.5759 41.8030 178.4143 12 E 3.6363 7.9337 119.0380 59.2958 28.7645 178.5880 13 A 4.1168 7.5249 119.3497 54.1741 18.8154 179.4966 14 K 4.0195 7.4026 117.5990 58.9798 32.0797 179.7207 15 V 3.4931 7.9488 119.0166 65.9959 31.4977 177.3369 16 Q 3.8912 7.6540 119.4069 59.8372 28.5682 178.9292 17 Q 4.0823 7.6215 117.8438 58.8089 29.4520 177.7518 18 A 4.1263 8.1703 122.0711 55.3512 18.5094 179.7110 19 I 3.7055 8.1090 118.6796 64.4680 37.0355 177.9230 20 D 4.6141 8.7261 118.5675 56.1723 40.4276 177.9174 21 T 4.3089 7.9305 114.9428 64.4410 71.5188 175.9405 22 I 3.6849 7.6948 121.1646 63.1005 37.6028 178.0076 23 T 3.8568 9.0402 110.4560 66.3621 68.0209 177.6362 24 L 3.5327 5.6200 131.4843 57.8480 43.8652 175.9211 25 L 3.9474 8.2426 118.6032 58.0323 41.6483 179.4327 26 Q 3.9685 8.7261 119.6480 59.3656 28.8875 178.2854 27 M 4.0226 7.8943 119.2545 58.5155 32.1267 178.0085 28 E 3.9580 8.3962 118.7022 59.8588 29.5648 179.7315 29 I 3.6353 8.1230 119.7687 64.4941 37.0138 177.7556 30 E 3.8866 8.3003 119.9372 59.8157 29.3150 178.9938 31 E 3.8987 8.3438 118.2926 59.2225 29.5370 179.2374 32 L 4.1208 7.8374 118.8327 57.3770 41.9308 179.1616 33 K 3.9486 8.4737 119.8219 58.6426 31.8893 177.7356 34 E 4.3214 7.4503 118.4780 57.9375 30.2998 177.6549 35 K 3.9045 8.4509 119.8532 59.1512 32.1095 178.0647 36 N 4.3835 8.2367 117.4329 56.1526 39.1135 176.4759 37 N 4.4368 7.7315 117.3700 56.3635 39.0338 176.9504 38 S 4.0809 8.2942 115.0440 61.3969 62.4779 176.1801 39 L 4.0471 7.6991 121.5850 57.4316 40.9464 179.2693 40 S 4.0542 8.4805 113.8027 61.6168 62.2225 176.0649 41 Q 4.0356 7.9732 121.8343 59.0903 28.7026 178.0378 42 E 3.9292 8.1503 120.2903 59.1956 29.6737 178.6956 43 V 3.7449 8.0579 117.4019 64.8204 31.4072 177.0732 44 Q 4.0778 7.5638 117.5059 58.9295 28.9406 176.9112 45 N 4.4415 7.9992 116.9864 55.5455 38.6317 177.3218 46 A 4.0497 8.1319 122.8184 54.7982 18.4723 179.4711 47 Q 3.8943 7.7004 117.7665 59.5697 29.0899 177.6798 48 H 4.2412 8.3071 117.6393 58.5274 30.1834 176.2828 49 Q 4.1728 7.6306 120.5565 58.4292 29.3419 177.7557 50 R 3.8926 8.0567 119.1219 59.2479 30.2075 177.9405 51 E 4.2146 8.2116 115.7302 57.2125 29.3060 176.7611 52 E 4.5390 7.9101 116.9406 56.8145 30.9638 177.3434 53 L 4.0377 7.6984 118.6829 58.2952 41.7472 178.6460 54 E 3.9357 7.9496 118.0422 59.4021 29.3683 179.8443 55 R 3.9920 7.8573 118.1054 59.0509 30.5121 177.7888 56 E 3.9471 7.7981 118.4131 59.1103 29.6009 178.0385 57 N 4.2608 8.7972 117.4323 57.1128 38.9099 176.5701 58 N 4.3600 7.8846 117.1589 56.5243 38.5905 176.8833 59 H 4.1572 8.3353 119.7316 59.1688 29.8954 177.3445 60 L 3.9380 8.1184 120.7652 57.7270 41.6477 179.0048 61 K 3.8518 8.1562 119.4957 59.8573 31.8892 178.1746 62 E 3.8620 8.0091 119.3273 59.4176 29.8606 178.5376 63 Q 4.0680 8.1126 119.4764 59.0845 28.9072 178.1450 64 Q 4.2099 8.8285 120.9558 58.9152 29.0122 177.5145 65 N 4.5579 8.2411 116.7026 56.3782 38.7835 176.3152 66 G 3.5497 8.7469 107.1858 47.5438 0.0000 174.9797 67 W 4.3170 8.2978 119.7530 59.3629 28.2053 178.2094 68 Q 4.1474 8.7698 119.4126 58.5109 27.9210 177.7959 69 E 4.4842 8.2859 118.6812 58.1249 30.8694 177.7968 70 R 3.7942 8.0489 118.1715 59.6095 29.7047 177.8633 71 L 4.1132 8.5053 120.3780 57.7436 42.1701 178.3816 72 Q 4.0694 7.6102 118.5818 58.4825 29.0775 177.4694 73 A 3.9427 9.1756 122.9483 55.1732 17.9640 179.2589 74 L 3.9190 8.0816 116.8958 58.2831 41.8617 180.0623 75 L 4.2334 7.8546 118.4030 57.2577 41.5285 179.5634 76 G 3.5881 7.9298 105.3297 47.9092 0.0000 175.5289 77 R 3.9881 7.5674 119.7819 59.4761 30.0422 177.8394 78 M 4.2118 7.5614 115.6799 57.6266 32.3629 176.9813 79 E 4.4539 7.6820 115.9295 55.1620 30.3949 175.9146 80 E 4.4981 8.1576 119.6130 57.1529 29.8830 177.0539 *81 V 3.9215 8.6705 126.6823 61.9486 32.3887 175.0450 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 3 M 8.29 4.45 0.00 2.03 2.12 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.68 0.00 4 S 8.34 4.14 0.00 4.13 3.98 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 5 L 8.68 4.09 0.00 1.71 1.72 0.90 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 6 E 8.15 4.22 0.00 2.07 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 2.26 2.45 0.00 7 V 7.50 3.69 2.16 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 0.98 0.00 0.00 0.96 0.00 0.00 8 F 8.43 4.11 0.00 3.25 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 9 E 8.02 3.94 0.00 2.34 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 2.48 2.69 0.00 10 K 7.76 4.07 0.00 2.10 1.79 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.48 7.81 11 L 7.29 3.87 0.00 1.85 1.50 0.90 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 12 E 7.93 3.64 0.00 1.53 1.79 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 2.22 2.23 0.00 13 A 7.52 4.12 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 14 K 7.40 4.02 0.00 2.11 1.83 0.00 1.65 0.00 0.00 1.55 0.00 0.00 2.86 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.52 7.81 15 V 7.95 3.49 2.15 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 1.02 0.00 0.00 0.87 0.00 0.00 16 Q 7.65 3.89 0.00 2.28 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.57 0.00 0.00 0.00 0.00 0.00 2.35 2.43 0.00 17 Q 7.62 4.08 0.00 2.28 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.72 0.00 0.00 0.00 0.00 0.00 2.36 2.36 0.00 18 A 8.17 4.13 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 19 I 8.11 3.71 2.06 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 1.51 0.86 0.93 0.00 0.00 20 D 8.73 4.61 0.00 2.80 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.93 4.31 4.36 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 1.20 0.00 0.00 22 I 7.69 3.68 1.95 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 1.73 0.72 0.91 0.00 0.00 23 T 9.04 3.86 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 1.21 0.00 0.00 24 L 5.62 3.53 0.00 1.82 1.67 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 25 L 8.24 3.95 0.00 1.73 1.71 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 26 Q 8.73 3.97 0.00 2.20 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.81 0.00 0.00 0.00 0.00 0.00 2.35 2.45 0.00 27 M 7.89 4.02 0.00 2.10 2.23 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.69 2.63 0.00 28 E 8.40 3.96 0.00 2.14 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 0.00 2.34 2.50 0.00 29 I 8.12 3.64 2.04 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 1.62 0.98 0.91 0.00 0.00 30 E 8.30 3.89 0.00 2.31 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 0.00 2.31 2.42 0.00 31 E 8.34 3.90 0.00 2.07 1.98 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 2.32 2.51 0.00 32 L 7.84 4.12 0.00 1.67 1.70 0.92 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 33 K 8.47 3.95 0.00 1.95 1.81 0.00 1.60 0.00 0.00 1.75 0.00 0.00 2.88 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.45 7.81 34 E 7.45 4.32 0.00 2.35 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 2.22 2.28 0.00 35 K 8.45 3.90 0.00 1.90 1.88 0.00 1.56 0.00 0.00 1.57 0.00 0.00 2.99 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.43 1.49 7.81 36 N 8.24 4.38 0.00 2.89 2.92 0.00 0.00 6.69 6.05 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 37 N 7.73 4.44 0.00 3.17 2.79 0.00 0.00 6.81 7.13 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 38 S 8.29 4.08 0.00 3.92 4.07 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 39 L 7.70 4.05 0.00 1.85 1.70 0.92 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 40 S 8.48 4.05 0.00 3.84 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 41 Q 7.97 4.04 0.00 2.24 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.60 0.00 0.00 0.00 0.00 0.00 2.36 2.42 0.00 42 E 8.15 3.93 0.00 2.11 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 0.00 2.31 2.31 0.00 43 V 8.06 3.74 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 0.94 0.00 0.00 0.93 0.00 0.00 44 Q 7.56 4.08 0.00 2.20 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.04 6.60 0.00 0.00 0.00 0.00 0.00 2.29 2.38 0.00 45 N 8.00 4.44 0.00 2.81 2.86 0.00 0.00 6.91 7.42 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 46 A 8.13 4.05 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 47 Q 7.70 3.89 0.00 2.55 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.75 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 48 H 8.31 4.24 0.00 3.17 3.42 0.00 5.99 0.00 0.00 0.00 0.00 6.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 Q 7.63 4.17 0.00 2.48 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.58 0.00 0.00 0.00 0.00 0.00 2.30 2.38 0.00 50 R 8.06 3.89 0.00 2.12 1.96 0.00 3.18 0.00 0.00 3.28 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.56 0.00 51 E 8.21 4.21 0.00 2.13 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 0.00 2.32 2.24 0.00 52 E 7.91 4.54 0.00 2.17 1.99 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 2.15 2.23 0.00 53 L 7.70 4.04 0.00 1.89 1.68 0.92 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 54 E 7.95 3.94 0.00 2.04 2.04 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 2.34 2.37 0.00 55 R 7.86 3.99 0.00 1.87 1.90 0.00 3.18 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.68 0.00 56 E 7.80 3.95 0.00 2.14 2.04 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 2.31 2.38 0.00 57 N 8.80 4.26 0.00 2.84 2.97 0.00 0.00 7.23 7.09 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 58 N 7.88 4.36 0.00 2.96 2.87 0.00 0.00 6.75 7.82 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 59 H 8.34 4.16 0.00 3.28 3.49 0.00 5.78 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 L 8.12 3.94 0.00 1.90 1.70 0.94 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 61 K 8.16 3.85 0.00 1.99 1.85 0.00 1.53 0.00 0.00 1.58 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 62 E 8.01 3.86 0.00 2.27 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.31 0.00 63 Q 8.11 4.07 0.00 2.18 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.58 0.00 0.00 0.00 0.00 0.00 2.64 2.49 0.00 64 Q 8.83 4.21 0.00 2.13 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.57 0.00 0.00 0.00 0.00 0.00 2.38 2.40 0.00 65 N 8.24 4.56 0.00 2.99 2.89 0.00 0.00 6.99 7.65 0.00 0.00 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 G 8.75 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 W 8.30 4.32 0.00 3.55 3.35 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 68 Q 8.77 4.15 0.00 2.30 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.60 0.00 0.00 0.00 0.00 0.00 2.41 2.60 0.00 69 E 8.29 4.48 0.00 2.03 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 0.00 2.26 2.62 0.00 70 R 8.05 3.79 0.00 1.66 2.00 0.00 3.11 0.00 0.00 3.26 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.37 0.00 71 L 8.51 4.11 0.00 1.88 1.81 0.96 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 72 Q 7.61 4.07 0.00 2.23 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.58 0.00 0.00 0.00 0.00 0.00 2.35 2.38 0.00 73 A 9.18 3.94 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 74 L 8.08 3.92 0.00 1.96 1.80 0.99 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 75 L 7.85 4.23 0.00 1.68 1.89 0.94 1.33 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 76 G 7.93 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 R 7.57 3.99 0.00 1.83 2.16 0.00 3.26 0.00 0.00 3.15 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.65 0.00 78 M 7.56 4.21 0.00 2.22 2.08 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 2.61 2.58 0.00 79 E 7.68 4.45 0.00 2.01 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 2.30 2.40 0.00 80 E 8.16 4.50 0.00 1.95 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 2.22 2.34 0.00 *81 V 8.67 3.92 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 0.66 0.00 0.00 0.93 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.