NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4029 8.1585 118.7933 54.6337 32.8963 177.0378 2 A 4.5728 8.9654 121.8422 52.7081 21.1099 176.3136 3 G 3.5119 8.8783 106.5096 45.3834 0.0000 173.4355 4 V 3.2552 9.6685 135.0000 61.3242 30.3254 176.4611 5 K 3.9533 9.0755 132.1770 54.4568 29.0323 175.6282 6 A 4.1558 9.3279 126.9247 55.6023 19.3052 179.2876 *7 Y 4.3743 7.4897 115.2062 58.7864 38.8276 183.9484 8 E 4.2505 8.3586 119.1096 59.1560 29.9697 181.1872 9 L 4.1287 8.2963 120.1166 57.5477 41.0441 182.1094 10 R 4.6710 8.2076 116.9119 56.3018 32.9248 180.1034 11 T 4.3998 8.2798 116.9411 60.2137 71.4549 171.1090 12 K 4.2139 8.2401 125.6837 55.7122 32.4362 181.6084 13 S 4.3748 8.6172 117.6967 59.2251 62.5193 177.4811 14 K 3.6429 8.7959 122.5706 58.9918 31.8552 178.5177 15 E 4.9792 7.9203 117.2849 55.4995 29.5701 179.0635 16 Q 4.8296 7.8453 124.7835 56.0910 36.9800 179.1781 17 L 4.0909 8.7994 123.3445 58.9226 40.7342 180.4998 18 A 4.2369 8.1242 119.5723 57.2672 18.0069 179.3426 19 S 4.2789 8.5036 122.3348 61.7625 63.0360 179.0182 20 Q 4.2379 7.9724 125.2978 61.7857 27.9241 184.4712 21 L 4.2493 8.2345 126.9540 60.0378 40.9641 182.2139 22 V 3.9036 8.2527 122.9223 67.4216 31.3682 180.3021 23 D 4.6736 8.2693 123.8250 58.4523 39.4817 181.0793 24 L 4.2146 8.7667 125.9634 60.1078 40.8705 182.9214 25 K 4.2452 8.2735 125.2702 60.7310 31.8684 183.8428 26 K 4.3049 8.4176 127.7663 59.9668 31.5093 180.5194 27 E 4.3862 9.2418 120.3851 60.2958 29.3261 184.8546 28 L 3.9957 7.5101 121.0658 59.3178 41.8675 181.2840 29 A 4.2168 8.5283 125.0957 55.7817 18.4224 180.2868 30 E 3.9884 8.4012 119.0828 61.8202 29.5909 181.7496 31 L 4.3100 8.4223 125.1466 59.8382 40.9025 182.2037 32 K 4.4266 8.0080 124.8850 60.6747 31.7456 183.9113 33 V 3.9493 7.8972 122.4278 67.0980 31.6203 179.6503 34 Q 4.1576 8.5411 121.4557 57.1292 27.5125 182.9011 35 K 3.8560 8.0574 123.6129 55.6631 30.8661 178.2855 36 L 4.3490 7.8558 120.7575 54.5706 40.4473 178.5965 37 S 3.5794 9.3185 129.8705 57.2808 61.4018 167.0862 38 R 4.4591 7.4745 131.1081 53.7609 27.0117 169.9702 39 P 5.0288 0.0000 0.0000 61.5192 33.5480 178.3656 40 S 4.9035 8.4349 120.1665 60.4161 59.5244 177.8220 41 L 4.6658 7.8655 122.1319 55.8801 41.4162 178.9739 42 P 4.6755 0.0000 0.0000 64.6131 32.1225 181.7236 43 K 4.3760 8.0265 119.3059 55.9308 31.7311 181.1302 44 I 3.8964 7.9154 124.9737 66.6297 35.4767 183.1724 45 K 4.2094 8.4258 128.7582 61.1191 31.4980 181.0715 46 T 4.1335 8.1384 117.9700 66.1951 68.0611 178.6080 47 V 3.8850 8.2849 126.1890 67.5171 31.9426 180.7895 48 R 4.3822 8.2415 122.7628 60.6413 29.1811 182.5758 49 K 4.1584 8.6745 125.3728 60.7605 31.8994 181.9637 50 S 4.7724 8.3647 123.3825 63.4404 62.2508 178.8956 51 I 3.8773 8.0148 124.4598 65.1040 35.0645 179.7406 52 A 4.2004 8.1360 124.2533 55.8602 18.3164 179.6502 53 C 3.8073 8.1779 120.4157 64.4021 28.0218 178.7331 54 V 3.8591 8.0860 124.1145 66.7601 30.8668 180.6437 55 L 4.2628 8.0442 124.7548 60.5288 41.1125 182.4468 56 T 4.3340 8.5336 118.1398 66.5225 67.0147 179.5180 57 V 4.0664 8.2591 124.9285 65.5484 31.2994 180.1796 58 I 4.6019 7.4962 119.0931 64.6957 35.8755 182.8269 59 N 5.0869 7.8540 119.2398 55.3420 37.7583 180.1451 60 E 4.8155 7.8953 122.7633 61.4626 31.2111 183.6644 61 Q 4.8278 7.4003 121.0593 57.7113 28.7063 179.0938 62 Q 4.6845 7.9834 119.2619 55.1314 31.1144 179.8443 63 R 4.3774 8.9758 122.3431 61.8621 29.7337 184.2622 64 E 4.2782 8.2124 118.7470 61.8759 29.6740 180.2744 65 A 4.0939 8.5357 120.4470 55.7515 18.4659 179.6665 66 V 3.7870 8.0612 119.8131 66.1346 31.8247 180.7726 67 R 4.7589 8.4207 121.1079 59.3195 29.9508 181.1013 68 Q 4.3216 8.0553 124.6027 56.1175 29.3176 177.2133 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 8.16 4.40 0.00 1.96 1.13 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 2.50 2.12 0.00 2 A 8.97 4.57 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 3 G 8.88 3.51 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 0.00 0.00 0.00 4 V 9.67 3.26 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 0.69 0.00 0.00 0.93 0.00 0.00 5 K 9.08 3.95 0.00 1.86 1.72 0.00 1.78 0.00 0.00 1.82 0.00 0.00 2.88 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.31 0.99 7.81 6 A 9.33 4.16 1.29 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 0.00 0.00 0.00 *7 Y 7.49 4.37 0.00 2.23 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 0.00 0.00 0.00 0.00 8 E 8.36 4.25 0.00 1.98 1.92 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 2.24 1.89 0.00 9 L 8.30 4.13 0.00 1.60 1.65 0.92 0.82 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 10 R 8.21 4.67 0.00 1.70 1.66 0.00 3.29 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.43 0.00 11 T 8.28 4.40 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 12 K 8.24 4.21 0.00 1.77 1.63 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.81 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.36 1.01 7.81 13 S 8.62 4.37 0.00 3.64 3.81 0.00 0.00 0.00 0.00 0.00 0.00 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 8.80 3.64 0.00 1.67 1.86 0.00 1.74 0.00 0.00 1.85 0.00 0.00 2.88 0.00 0.00 2.62 0.00 0.00 0.00 0.00 1.45 1.01 7.81 15 E 7.92 4.98 0.00 1.97 1.82 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 2.17 1.86 0.00 16 Q 7.85 4.83 0.00 1.92 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.86 6.79 0.00 0.00 0.00 0.00 0.00 2.26 1.90 0.00 17 L 8.80 4.09 0.00 1.59 1.74 0.92 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 18 A 8.12 4.24 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.50 4.28 0.00 3.75 3.88 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 0.00 0.00 0.00 20 Q 7.97 4.24 0.00 2.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.83 6.77 0.00 0.00 0.00 0.00 0.00 2.29 2.24 0.00 21 L 8.23 4.25 0.00 1.64 1.70 0.92 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 22 V 8.25 3.90 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 0.71 0.00 0.00 0.93 0.00 0.00 23 D 8.27 4.67 0.00 2.70 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 24 L 8.77 4.21 0.00 1.63 1.75 0.92 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 25 K 8.27 4.25 0.00 1.76 1.84 0.00 1.78 0.00 0.00 1.68 0.00 0.00 2.95 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.37 1.32 7.81 26 K 8.42 4.30 0.00 1.75 1.85 0.00 1.78 0.00 0.00 1.68 0.00 0.00 2.90 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.37 1.33 7.81 27 E 9.24 4.39 0.00 1.95 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 2.25 2.20 0.00 28 L 7.51 4.00 0.00 1.64 1.68 0.92 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 29 A 8.53 4.22 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 30 E 8.40 3.99 0.00 2.00 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 2.24 2.20 0.00 31 L 8.42 4.31 0.00 1.69 1.64 0.92 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.01 4.43 0.00 1.80 1.83 0.00 1.81 0.00 0.00 1.68 0.00 0.00 2.93 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.36 1.32 7.81 33 V 7.90 3.95 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 0.89 0.00 0.00 0.93 0.00 0.00 34 Q 8.54 4.16 0.00 2.07 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.81 5.99 0.00 0.00 0.00 0.00 0.00 2.30 2.25 0.00 35 K 8.06 3.86 0.00 1.85 1.78 0.00 1.76 0.00 0.00 1.74 0.00 0.00 2.95 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.30 1.23 7.81 36 L 7.86 4.35 0.00 1.67 1.53 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 37 S 9.32 3.58 0.00 3.78 3.76 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 0.00 0.00 0.00 38 R 7.47 4.46 0.00 1.91 1.92 0.00 3.17 0.00 0.00 3.26 7.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.95 0.00 39 P 0.00 5.03 0.00 1.93 1.99 0.00 3.67 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 1.90 1.54 0.00 40 S 8.43 4.90 0.00 3.68 4.15 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 0.00 0.00 0.00 0.00 41 L 7.87 4.67 0.00 1.66 1.61 0.92 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 42 P 0.00 4.68 0.00 1.98 2.05 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 43 K 8.03 4.38 0.00 1.67 1.82 0.00 1.76 0.00 0.00 1.85 0.00 0.00 2.86 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.44 1.00 7.81 44 I 7.92 3.90 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 1.50 0.54 0.91 0.00 0.00 45 K 8.43 4.21 0.00 1.73 1.85 0.00 1.79 0.00 0.00 1.68 0.00 0.00 2.90 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.38 1.33 7.81 46 T 8.14 4.13 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 47 V 8.28 3.88 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 0.89 0.00 0.00 0.93 0.00 0.00 48 R 8.24 4.38 0.00 1.84 1.86 0.00 3.28 0.00 0.00 3.20 7.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.51 0.00 49 K 8.67 4.16 0.00 1.76 1.89 0.00 1.78 0.00 0.00 1.68 0.00 0.00 2.90 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.39 1.37 7.81 50 S 8.36 4.77 0.00 3.73 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 51 I 8.01 3.88 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 1.45 0.53 0.91 0.00 0.00 52 A 8.14 4.20 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 53 C 8.18 3.81 0.00 2.84 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.09 3.86 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 0.71 0.00 0.00 0.93 0.00 0.00 55 L 8.04 4.26 0.00 1.74 1.65 0.92 0.84 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 56 T 8.53 4.33 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 57 V 8.26 4.07 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 0.71 0.00 0.00 0.93 0.00 0.00 58 I 7.50 4.60 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 1.38 1.14 0.91 0.00 0.00 59 N 7.85 5.09 0.00 2.84 2.72 0.00 0.00 6.78 7.66 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 60 E 7.90 4.82 0.00 1.95 1.95 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 2.22 1.91 0.00 61 Q 7.40 4.83 0.00 2.17 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.79 6.68 0.00 0.00 0.00 0.00 0.00 2.31 2.24 0.00 62 Q 7.98 4.68 0.00 1.90 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.74 6.75 0.00 0.00 0.00 0.00 0.00 2.25 1.90 0.00 63 R 8.98 4.38 0.00 1.66 1.90 0.00 3.27 0.00 0.00 3.20 7.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.50 0.00 64 E 8.21 4.28 0.00 2.05 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 2.24 1.99 0.00 65 A 8.54 4.09 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 66 V 8.06 3.79 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 0.76 0.00 0.00 0.93 0.00 0.00 67 R 8.42 4.76 0.00 1.85 1.83 0.00 3.20 0.00 0.00 3.26 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.51 0.00 68 Q 8.06 4.32 0.00 2.02 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.52 0.00 0.00 0.00 0.00 0.00 2.20 2.16 0.00 * Residues marked with a * may have inaccurate shift predictions.