NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4454 8.3049 120.3281 54.4880 33.4268 175.1011 2 K 3.6091 8.6942 122.0519 56.9287 32.4405 175.2670 3 R 4.5740 8.1189 122.8420 54.3542 33.2938 176.2064 4 T 3.9263 8.6628 108.9781 64.7891 68.3077 174.6017 5 W 4.5177 8.1916 135.0000 56.6345 30.0756 175.3883 6 Q 4.1741 7.6246 125.7142 51.8833 28.7203 173.1384 7 P 3.0515 0.0000 0.0000 62.9339 31.8302 177.0348 8 N 4.1850 7.9648 112.9187 51.8782 41.5887 175.2177 9 R 3.9281 8.4142 128.3579 59.3841 30.2934 178.7736 10 R 3.8704 7.9435 117.7879 59.3406 30.1090 178.0654 11 K 3.8212 8.0233 118.7911 59.9113 32.1193 177.8672 12 R 3.9243 8.3474 118.7385 59.4779 30.0094 177.9141 13 A 4.0414 8.3525 119.8922 55.4791 18.3941 179.8235 14 K 4.1031 8.5869 114.8131 58.6938 32.0669 178.6350 15 T 4.3744 7.3976 114.3680 64.7456 69.8096 175.0477 16 H 4.8680 8.3821 114.2440 55.1767 29.6750 174.7947 17 G 3.9124 7.8298 109.8872 45.2592 0.0000 174.9787 18 F 3.9821 8.9202 120.9753 61.4154 39.3447 177.5636 19 R 4.0825 8.3941 115.2997 58.4903 30.0089 178.1778 20 A 4.2782 7.7523 120.5345 54.6358 19.3348 179.1481 21 R 3.7679 8.3428 116.5125 60.1024 30.0269 179.1135 22 M 4.0030 8.1279 118.2033 58.0167 31.7594 178.5072 23 R 4.0730 8.0246 116.9314 57.0577 30.7359 176.4322 24 T 4.6478 7.1688 114.2619 58.6844 70.0643 172.8824 25 P 4.4156 0.0000 0.0000 65.4657 31.1101 178.9464 26 G 3.7674 8.1685 106.2991 47.8798 0.0000 176.1446 27 G 3.9023 7.8593 109.7509 46.7184 0.0000 175.5722 28 R 3.8124 8.3032 120.7838 59.3182 29.9651 179.0326 29 K 4.0850 7.7761 116.5007 58.7942 32.0524 179.1481 30 V 3.5498 7.8771 119.1064 66.0077 31.4139 177.6284 31 L 3.9366 7.8831 117.8381 58.0654 41.5631 179.3401 32 K 3.9208 7.8501 118.8573 59.7484 31.7647 178.9976 33 R 3.9352 7.9853 117.5056 59.3679 30.5148 178.9207 34 R 4.1021 8.3897 118.3045 59.2505 29.9040 179.2867 35 R 3.9906 8.5679 118.3478 59.2971 29.9027 178.5272 36 Q 4.1537 7.8586 116.7727 57.4811 29.0992 176.6312 37 K 4.3842 7.9273 119.1185 55.9080 32.2866 177.2630 38 G 4.1656 7.6152 105.8699 46.3915 0.0000 174.1897 39 R 4.0428 7.2995 118.0016 56.3695 30.7048 176.9207 40 W 4.4664 9.1545 122.3312 59.4268 29.3517 176.6811 41 R 4.7243 7.9951 115.6247 54.5489 31.3311 176.0527 42 L 4.5230 8.5584 121.2024 55.3794 42.6302 176.5042 43 T 4.7070 7.5268 112.1982 59.3164 70.4259 171.2814 44 P 4.2349 0.0000 0.0000 63.0322 31.9057 176.0077 45 A 4.2874 8.4430 125.1388 52.2194 19.2003 176.8472 46 V 4.3542 7.9401 118.4462 62.6553 34.1818 171.8430 47 R 4.5799 8.1580 119.8308 55.4664 31.8526 173.2841 48 K 4.6258 8.2023 119.6139 55.6039 35.3274 177.0123 *49 R 4.1254 8.4631 116.3742 56.9651 30.0213 170.9365 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 8.30 4.45 0.00 2.03 2.08 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.58 0.00 2 K 8.69 3.61 0.00 1.80 1.78 0.00 1.61 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.44 1.57 7.81 3 R 8.12 4.57 0.00 1.85 1.92 0.00 3.42 0.00 0.00 3.38 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.58 0.00 4 T 8.66 3.93 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 1.26 0.00 0.00 5 W 8.19 4.52 0.00 3.31 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 6 Q 7.62 4.17 0.00 1.83 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.62 0.00 0.00 0.00 0.00 0.00 2.17 2.17 0.00 7 P 0.00 3.05 0.00 2.03 1.83 0.00 3.44 0.00 0.00 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.87 0.00 8 N 7.96 4.19 0.00 2.60 2.52 0.00 0.00 7.08 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 9 R 8.41 3.93 0.00 1.90 1.99 0.00 3.20 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.73 0.00 10 R 7.94 3.87 0.00 1.86 1.91 0.00 3.18 0.00 0.00 3.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.69 0.00 11 K 8.02 3.82 0.00 1.86 1.97 0.00 1.65 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.46 1.56 7.81 12 R 8.35 3.92 0.00 2.15 2.08 0.00 3.47 0.00 0.00 3.34 7.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.89 0.00 13 A 8.35 4.04 1.37 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 0.00 0.00 0.00 14 K 8.59 4.10 0.00 1.80 1.89 0.00 1.68 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.49 1.58 7.81 15 T 7.40 4.37 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 0.87 0.00 0.00 16 H 8.38 4.87 0.00 3.14 3.31 0.00 5.66 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 17 G 7.83 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 18 F 8.92 3.98 0.00 3.20 3.04 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 0.00 0.00 0.00 19 R 8.39 4.08 0.00 1.91 2.07 0.00 3.31 0.00 0.00 3.29 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.88 0.00 20 A 7.75 4.28 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.34 3.77 0.00 1.73 1.91 0.00 3.26 0.00 0.00 3.16 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.84 0.00 22 M 8.13 4.00 0.00 1.91 2.03 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.02 0.00 23 R 8.02 4.07 0.00 1.75 1.98 0.00 3.10 0.00 0.00 3.15 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.84 0.00 24 T 7.17 4.65 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 1.26 0.00 0.00 25 P 0.00 4.42 0.00 2.25 2.16 0.00 3.81 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.02 0.00 26 G 8.17 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.86 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 28 R 8.30 3.81 0.00 2.05 1.98 0.00 3.09 0.00 0.00 3.13 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.91 0.00 29 K 7.78 4.08 0.00 2.08 1.84 0.00 1.67 0.00 0.00 1.57 0.00 0.00 2.91 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.42 7.81 30 V 7.88 3.55 2.19 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 1.09 0.00 0.00 0.92 0.00 0.00 31 L 7.88 3.94 0.00 1.83 1.71 0.47 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 32 K 7.85 3.92 0.00 1.95 1.99 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.98 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.50 7.81 33 R 7.99 3.94 0.00 2.12 1.97 0.00 3.22 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.66 0.00 34 R 8.39 4.10 0.00 1.86 2.01 0.00 3.14 0.00 0.00 3.36 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.73 0.00 35 R 8.57 3.99 0.00 2.12 2.01 0.00 3.15 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.70 0.00 36 Q 7.86 4.15 0.00 2.06 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.79 0.00 0.00 0.00 0.00 0.00 2.38 2.37 0.00 37 K 7.93 4.38 0.00 2.03 1.91 0.00 1.77 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.38 1.44 7.81 38 G 7.62 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.30 4.04 0.00 1.71 2.07 0.00 3.33 0.00 0.00 3.21 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.80 0.00 40 W 9.15 4.47 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 41 R 8.00 4.72 0.00 1.85 1.91 0.00 3.24 0.00 0.00 3.29 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.79 0.00 42 L 8.56 4.52 0.00 1.75 1.78 1.08 0.88 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 43 T 7.53 4.71 4.42 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 1.35 0.00 0.00 44 P 0.00 4.23 0.00 2.16 2.03 0.00 3.97 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.10 0.00 45 A 8.44 4.29 1.28 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 46 V 7.94 4.35 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 0.81 0.00 0.00 1.02 0.00 0.00 47 R 8.16 4.58 0.00 1.91 1.87 0.00 3.09 0.00 0.00 3.29 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.68 0.00 48 K 8.20 4.63 0.00 1.84 1.85 0.00 1.63 0.00 0.00 1.76 0.00 0.00 2.83 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.29 1.33 7.81 *49 R 8.46 4.13 0.00 1.60 1.79 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.