NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.8763 8.4544 115.4836 53.6591 42.6133 173.5246 2 Y 4.4005 7.5800 121.9745 55.1470 40.1453 172.6610 3 H 4.9448 8.6345 124.9742 56.6120 32.4350 174.4478 4 G 4.1012 7.8385 109.6761 45.8367 0.0000 174.5287 5 D 4.8656 9.0685 124.0892 55.0028 41.0215 177.7247 6 G 3.4047 8.3612 105.5840 44.7545 0.0000 174.3097 7 Q 3.8990 8.0773 120.8516 59.3413 28.9012 178.5739 8 S 4.1153 8.2143 111.6377 61.3375 63.1595 173.3615 9 Y 3.9289 7.5335 121.6650 58.0655 37.9748 176.3872 10 R 4.4007 7.8610 124.8461 55.5204 31.0440 176.8133 11 G 3.4939 5.8658 106.8428 44.9063 0.0000 173.5812 12 T 4.3063 8.0020 104.6355 59.4168 68.3521 172.5282 13 S 5.0468 8.2776 121.7063 57.7563 64.9183 174.8093 14 S 5.0966 8.6854 116.9712 59.1075 64.3422 173.2619 15 T 5.2502 8.0150 110.0060 59.5388 71.4065 173.8430 16 T 4.7833 8.1919 114.3684 61.2044 70.4516 174.7495 17 T 4.8118 8.6384 115.4399 63.4144 67.9811 175.9680 18 T 4.3761 7.9709 113.0107 61.1532 70.5552 174.9950 19 G 4.0548 7.8075 108.6963 45.0200 0.0000 173.5686 20 K 4.3115 7.9701 120.0151 55.7483 33.0490 175.1976 21 K 5.0068 8.0984 118.4249 55.6012 34.8838 176.7477 22 C 4.4920 9.6917 121.1455 57.0309 40.7212 173.5633 23 Q 4.3868 9.5462 124.9997 55.3917 28.3995 175.6944 24 S 4.3230 8.3545 117.3507 57.4200 64.0164 175.3594 25 W 4.4896 8.0129 123.3542 60.0949 29.0278 178.0711 26 S 4.3655 7.6668 112.7851 60.8727 62.5312 174.6713 27 S 4.5382 8.2399 114.6134 57.8557 62.8480 173.4020 28 M 4.5983 8.2178 122.8384 54.7932 33.8869 176.1738 29 T 3.9088 7.7183 114.5514 64.6483 66.8978 173.0080 30 P 4.2753 0.0000 0.0000 63.6893 32.1805 175.3161 31 H 4.6773 7.9140 122.6558 52.6093 30.4219 174.3246 32 R 3.9063 8.5170 124.9678 56.1820 29.7505 175.9179 33 H 4.9644 7.9352 117.4512 53.7450 31.8720 173.4568 34 Q 4.3323 8.7283 118.4352 58.3322 29.3021 177.7385 35 K 4.3744 7.8982 119.6881 56.5237 29.5870 176.0007 *37 T 4.6569 7.6553 112.3560 60.4760 70.0751 173.9187 38 P 3.9382 0.0000 0.0000 65.6678 31.0127 176.9790 39 E 3.8153 7.3336 118.2495 60.1789 29.8175 177.4516 40 N 4.6165 7.8927 114.0880 53.7215 39.1334 176.1662 41 Y 4.8494 7.5868 115.6003 55.5878 39.7265 174.4563 42 P 4.3530 0.0000 0.0000 66.0211 32.1614 178.3509 43 N 4.3292 8.3168 113.9189 55.7124 38.5878 175.1123 44 A 4.4978 7.5339 119.3706 50.0955 20.7712 178.3016 45 G 3.8432 8.1112 109.1456 45.9475 0.0000 173.7146 46 L 4.0280 7.4099 127.0844 53.8850 42.9417 176.2043 47 T 4.9214 7.0432 126.1219 63.4225 69.1084 177.0454 48 M 4.6839 9.0080 131.6696 56.5151 31.2867 177.1954 49 N 4.8792 7.3087 124.5556 53.2232 37.6278 173.1855 50 Y 5.8180 7.4238 114.7864 57.1020 40.6016 176.9574 51 C 4.8185 9.0052 118.3063 57.7465 39.2496 173.6833 52 R 4.5075 8.4697 119.4288 55.7161 34.7483 173.7131 53 N 5.0822 8.0225 118.8901 49.8498 37.0712 173.0634 54 P 4.1765 0.0000 0.0000 65.0453 31.9913 176.8038 55 D 4.8851 7.3891 117.7597 52.0984 41.8085 175.3696 56 A 4.7353 8.1337 117.9739 52.2458 19.3723 175.7884 57 D 4.6856 8.0048 119.9784 54.0834 42.5551 175.6931 58 K 3.8671 8.7764 120.9838 59.8171 32.5630 177.2320 *60 G 4.8428 7.5665 108.4748 43.5661 0.0000 170.1947 61 P 4.7134 0.0000 0.0000 62.0819 32.7444 175.6481 62 W 5.5232 8.0717 117.6507 56.3026 31.8243 170.5896 63 C 4.3402 9.2483 112.9315 54.7491 43.8443 172.7915 64 F 5.7999 7.8429 117.5247 55.7108 39.7392 176.2721 65 T 4.0758 8.6843 121.0250 63.9836 68.9582 174.6458 66 T 4.2784 8.0681 111.7693 62.1894 69.9804 174.3108 67 D 4.5750 7.9811 123.9866 52.7812 41.3082 174.8443 68 P 4.2836 0.0000 0.0000 65.3456 31.2968 177.0971 69 S 4.3792 8.4812 112.2174 58.5421 62.7282 173.5984 70 V 4.2803 7.8437 119.8710 61.1821 33.2804 175.2451 71 R 3.4729 8.6069 128.1150 56.5664 30.4760 175.7345 72 W 5.3496 7.0974 119.7643 56.2459 29.3227 173.4702 73 E 4.1671 7.8982 118.8605 54.9289 33.5244 173.2116 74 Y 5.0303 8.2666 117.3994 58.0504 39.3754 175.3114 75 C 4.9252 8.3775 119.2615 54.8874 43.9839 171.7668 76 N 5.0901 8.6279 118.3567 52.3685 39.9511 174.0934 77 L 4.5531 8.2630 125.0103 54.4274 43.2464 175.0197 78 K 4.2396 8.3023 121.8134 54.8174 33.7613 175.7742 79 K 4.5573 8.0068 122.5813 56.3322 33.3300 177.2542 80 C 4.4973 11.0600 119.4554 57.4400 42.5196 174.1015 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 C 8.45 4.88 0.00 3.23 3.27 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 2 Y 7.58 4.40 0.00 3.08 2.82 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 3 H 8.63 4.94 0.00 3.15 3.34 0.00 5.68 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 G 7.84 4.10 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 0.00 0.00 0.00 5 D 9.07 4.87 0.00 2.68 3.02 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 6 G 8.36 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 0.00 0.00 0.00 7 Q 8.08 3.90 0.00 1.99 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.71 7.03 0.00 0.00 0.00 0.00 0.00 2.32 2.53 0.00 8 S 8.21 4.12 0.00 3.93 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 9 Y 7.53 3.93 0.00 2.93 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 10 R 7.86 4.40 0.00 1.62 1.71 0.00 3.28 0.00 0.00 3.24 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.54 0.00 11 G 5.87 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.00 4.31 3.85 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 0.00 0.00 0.65 0.00 0.00 13 S 8.28 5.05 0.00 4.03 3.86 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 0.00 0.00 0.00 0.00 14 S 8.69 5.10 0.00 3.94 4.11 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 15 T 8.02 5.25 4.27 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 1.32 0.00 0.00 16 T 8.19 4.78 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 1.23 0.00 0.00 17 T 8.64 4.81 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 18 T 7.97 4.38 4.23 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 0.00 0.00 0.00 1.19 0.00 0.00 19 G 7.81 4.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 K 7.97 4.31 0.00 1.84 1.77 0.00 1.69 0.00 0.00 1.87 0.00 0.00 3.03 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.53 1.54 7.81 21 K 8.10 5.01 0.00 1.87 1.90 0.00 1.48 0.00 0.00 1.78 0.00 0.00 2.76 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.39 1.41 7.81 22 C 9.69 4.49 0.00 2.88 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 9.55 4.39 0.00 2.16 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.86 0.00 0.00 0.00 0.00 0.00 2.33 2.27 0.00 24 S 8.35 4.32 0.00 4.03 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 25 W 8.01 4.49 0.00 3.30 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 26 S 7.67 4.37 0.00 3.95 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 27 S 8.24 4.54 0.00 3.76 3.86 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 0.00 0.00 0.00 0.00 28 M 8.22 4.60 0.00 1.90 1.93 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.23 0.00 29 T 7.72 3.91 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 30 P 0.00 4.28 0.00 1.95 1.94 0.00 3.37 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.04 0.00 31 H 7.91 4.68 0.00 3.18 3.29 0.00 5.66 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 R 8.52 3.91 0.00 1.76 1.85 0.00 3.12 0.00 0.00 3.25 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.77 0.00 33 H 7.94 4.96 0.00 2.82 2.39 0.00 5.53 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 34 Q 8.73 4.33 0.00 2.15 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 7.41 0.00 0.00 0.00 0.00 0.00 2.40 2.52 0.00 35 K 7.90 4.37 0.00 1.99 1.34 0.00 2.15 0.00 0.00 2.20 0.00 0.00 3.18 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.51 7.81 *37 T 7.66 4.66 4.38 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 1.43 0.00 0.00 38 P 0.00 3.94 0.00 2.12 2.34 0.00 4.10 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 2.11 2.26 0.00 39 E 7.33 3.82 0.00 1.99 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 2.30 2.30 0.00 40 N 7.89 4.62 0.00 2.24 2.39 0.00 0.00 6.69 7.46 0.00 0.00 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 Y 7.59 4.85 0.00 2.94 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 P 0.00 4.35 0.00 2.03 2.12 0.00 3.87 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.05 0.00 43 N 8.32 4.33 0.00 2.72 2.88 0.00 0.00 6.78 7.35 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 44 A 7.53 4.50 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 G 8.11 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 L 7.41 4.03 0.00 1.51 1.59 -0.17 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 47 T 7.04 4.92 4.59 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 1.34 0.00 0.00 48 M 9.01 4.68 0.00 2.15 1.63 0.00 0.00 0.00 0.00 0.00 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.11 2.72 0.00 49 N 7.31 4.88 0.00 2.46 2.76 0.00 0.00 5.88 7.57 0.00 0.00 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 Y 7.42 5.82 0.00 3.08 3.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 C 9.01 4.82 0.00 2.74 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 52 R 8.47 4.51 0.00 1.47 1.20 0.00 3.31 0.00 0.00 3.37 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 1.52 0.00 53 N 8.02 5.08 0.00 3.17 3.61 0.00 0.00 5.79 7.76 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 54 P 0.00 4.18 0.00 1.67 1.71 0.00 3.60 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.95 0.00 55 D 7.39 4.89 0.00 2.85 2.74 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 56 A 8.13 4.74 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 0.00 0.00 0.00 0.00 0.00 57 D 8.00 4.69 0.00 2.71 2.75 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 0.00 0.00 0.00 58 K 8.78 3.87 0.00 1.97 2.06 0.00 1.42 0.00 0.00 1.25 0.00 0.00 2.69 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.55 1.21 7.81 *60 G 7.57 4.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 P 0.00 4.71 0.00 2.07 2.06 0.00 3.94 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.45 0.00 62 W 8.07 5.52 0.00 3.59 3.42 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 0.00 0.00 0.00 0.00 63 C 9.25 4.34 0.00 2.66 2.68 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 64 F 7.84 5.80 0.00 2.91 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 65 T 8.68 4.08 4.71 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 66 T 8.07 4.28 4.23 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 0.00 0.00 0.00 1.18 0.00 0.00 67 D 7.98 4.57 0.00 2.79 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.28 0.00 2.21 2.15 0.00 3.81 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 1.98 1.95 0.00 69 S 8.48 4.38 0.00 3.84 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 70 V 7.84 4.28 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.92 0.00 0.00 71 R 8.61 3.47 0.00 1.94 1.88 0.00 3.57 0.00 0.00 3.56 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.27 0.00 72 W 7.10 5.35 0.00 3.68 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 E 7.90 4.17 0.00 1.99 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 2.14 2.32 0.00 74 Y 8.27 5.03 0.00 3.09 3.07 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 75 C 8.38 4.93 0.00 3.32 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 76 N 8.63 5.09 0.00 2.91 2.76 0.00 0.00 7.17 6.69 0.00 0.00 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 L 8.26 4.55 0.00 1.87 1.66 0.28 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 78 K 8.30 4.24 0.00 1.71 1.76 0.00 1.75 0.00 0.00 1.61 0.00 0.00 2.74 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.36 1.36 7.81 79 K 8.01 4.56 0.00 1.58 1.65 0.00 1.34 0.00 0.00 1.55 0.00 0.00 3.24 0.00 0.00 3.37 0.00 0.00 0.00 0.00 1.42 1.82 7.81 80 C 11.06 4.50 0.00 3.09 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 * Residues marked with a * may have inaccurate shift predictions.