NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.4503 8.3344 115.4181 57.6199 64.3773 173.0114 3 S 4.0763 8.5580 117.1774 58.3388 62.9749 172.4428 4 N 5.0966 9.6477 124.6801 53.7607 40.3641 172.9502 5 Y 4.9620 9.1128 118.1470 56.1877 42.2136 174.7710 6 V 4.7697 8.5903 121.3754 61.2248 33.9016 174.7564 7 L 4.9287 9.1488 127.8562 53.2994 44.7356 175.0223 8 H 5.3677 9.1789 119.7139 54.3212 31.8516 173.8453 9 T 4.9540 8.6528 113.7898 60.2408 71.0347 175.5518 10 N 4.5187 8.9529 119.0826 55.3078 38.6310 175.9986 11 D 4.4229 8.0027 116.2879 54.6840 41.5543 176.6875 12 G 3.9785 8.0658 106.6089 45.8740 0.0000 173.7962 13 R 4.4160 7.7647 118.7041 55.8223 31.9407 175.4922 14 T 4.9175 8.4040 117.9314 61.9111 70.9327 173.6383 15 I 4.6107 8.9949 127.2000 59.4826 40.9090 174.7928 16 V 4.7168 8.4240 119.1562 59.8609 33.5672 174.6656 17 A 5.1997 8.8913 127.4826 50.2360 21.2809 177.3500 18 E 4.5806 8.8837 120.8556 58.5415 30.2932 176.7281 19 G 4.2728 7.7138 103.9991 44.1799 0.0000 171.7504 20 K 2.5724 8.3889 121.1090 54.9890 32.3388 175.0883 21 P 4.6418 0.0000 0.0000 62.6968 32.0628 175.9668 22 K 4.6841 8.7901 121.8899 54.2472 36.9079 175.9621 23 V 3.9195 8.4251 123.1501 63.1775 32.4457 174.8058 24 D 4.6943 8.6237 127.1812 52.8346 41.6422 176.6138 25 D 4.4135 8.8274 127.5795 57.0975 40.9443 177.2126 26 E 4.3928 8.5992 115.1857 56.7002 30.1353 176.8150 27 T 4.3778 7.6796 108.1555 60.6532 71.0217 173.6579 28 G 3.5041 8.1945 109.4044 46.1849 0.0000 173.8452 *30 I 3.9478 7.4511 118.5607 61.0137 39.1877 175.6469 31 S 5.3513 8.9677 122.9350 57.1654 64.7427 172.4023 32 Y 4.9499 8.3160 123.0921 56.8986 42.0443 172.7669 33 T 4.9447 8.3662 115.4114 61.5967 71.8903 174.6603 34 D 5.4144 9.0988 125.5487 51.7255 40.7387 177.0186 35 A 3.8498 8.4586 121.4208 55.2825 18.1885 178.0516 36 Y 4.3176 7.9391 110.8721 58.4754 38.2866 176.4266 37 G 3.9486 8.4822 109.1277 45.0542 0.0000 173.3696 38 Q 4.1894 8.7224 122.4664 55.1340 29.7682 174.8208 39 Q 4.4092 8.4899 124.6579 55.8221 29.5337 175.1281 40 Q 4.6448 8.4811 121.1981 54.1335 33.3955 174.2176 41 Q 5.1197 8.3242 117.7104 54.5600 32.8631 174.5483 42 I 4.7415 8.9971 122.4488 58.8837 41.6928 174.5106 43 N 4.4224 8.7973 127.0159 53.4251 39.5976 175.7658 44 R 4.1670 8.7308 125.4567 59.4416 30.3347 177.6723 45 D 4.5151 8.7510 116.6715 55.9667 40.9670 176.2062 46 N 4.6713 8.6754 117.5483 53.0506 39.4196 173.6668 47 V 4.4225 7.4166 117.7703 61.9803 32.7428 175.0004 48 K 4.2965 8.9123 129.8401 58.9220 33.0403 175.7200 49 E 4.6975 7.6315 114.6919 55.9502 32.7664 174.1620 *51 A 4.3415 8.2231 119.5749 51.9691 20.5011 176.4097 52 K 2.6417 8.4019 121.6258 55.9380 32.3713 178.2834 53 G 3.7513 8.2910 117.4759 45.0262 0.0000 173.0718 54 K 3.8968 8.2010 118.5959 57.3233 32.4753 174.2085 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 S 8.33 4.45 0.00 4.07 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 3 S 8.56 4.08 0.00 3.97 3.82 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 4 N 9.65 5.10 0.00 2.76 2.76 0.00 0.00 6.89 7.48 0.00 0.00 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 Y 9.11 4.96 0.00 2.75 2.80 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.59 4.77 2.05 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 0.66 0.00 0.00 0.90 0.00 0.00 7 L 9.15 4.93 0.00 1.44 1.41 0.53 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 8 H 9.18 5.37 0.00 3.07 3.18 0.00 5.79 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.65 4.95 4.35 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 1.21 0.00 0.00 10 N 8.95 4.52 0.00 2.73 2.92 0.00 0.00 6.94 8.92 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 11 D 8.00 4.42 0.00 2.63 2.69 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 0.00 0.00 0.00 0.00 12 G 8.07 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 0.00 0.00 0.00 13 R 7.76 4.42 0.00 1.84 1.87 0.00 3.11 0.00 0.00 3.19 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.73 0.00 14 T 8.40 4.92 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 1.15 0.00 0.00 15 I 8.99 4.61 1.75 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.93 1.00 0.00 0.00 16 V 8.42 4.72 2.07 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 0.97 0.00 0.00 0.89 0.00 0.00 17 A 8.89 5.20 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 18 E 8.88 4.58 0.00 1.88 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 0.00 2.36 2.40 0.00 19 G 7.71 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 0.00 0.00 0.00 0.00 20 K 8.39 2.57 0.00 1.21 1.48 0.00 1.75 0.00 0.00 1.61 0.00 0.00 2.74 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.07 0.75 7.81 21 P 0.00 4.64 0.00 1.84 1.87 0.00 3.19 0.00 0.00 3.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.94 0.00 22 K 8.79 4.68 0.00 1.64 1.60 0.00 1.63 0.00 0.00 1.54 0.00 0.00 2.72 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.28 1.49 7.81 23 V 8.43 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 0.74 0.00 0.00 0.93 0.00 0.00 24 D 8.62 4.69 0.00 2.71 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.83 4.41 0.00 2.68 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 26 E 8.60 4.39 0.00 2.06 2.05 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 2.54 2.23 0.00 27 T 7.68 4.38 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 1.25 0.00 0.00 28 G 8.19 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.45 3.95 2.04 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 1.23 0.53 0.92 0.00 0.00 31 S 8.97 5.35 0.00 3.87 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 0.00 32 Y 8.32 4.95 0.00 3.03 2.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 T 8.37 4.94 4.26 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 1.23 0.00 0.00 34 D 9.10 5.41 0.00 3.06 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 35 A 8.46 3.85 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 Y 7.94 4.32 0.00 3.18 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 37 G 8.48 3.95 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 0.00 0.00 0.00 38 Q 8.72 4.19 0.00 2.09 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.96 0.00 0.00 0.00 0.00 0.00 2.29 2.30 0.00 39 Q 8.49 4.41 0.00 2.01 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.58 0.00 0.00 0.00 0.00 0.00 2.31 2.34 0.00 40 Q 8.48 4.64 0.00 0.93 1.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.75 0.00 0.00 0.00 0.00 0.00 2.13 2.12 0.00 41 Q 8.32 5.12 0.00 1.87 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.81 6.72 0.00 0.00 0.00 0.00 0.00 2.20 2.30 0.00 42 I 9.00 4.74 2.05 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.93 1.03 0.00 0.00 43 N 8.80 4.42 0.00 2.78 2.69 0.00 0.00 6.79 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 44 R 8.73 4.17 0.00 1.89 1.92 0.00 3.23 0.00 0.00 3.34 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.66 0.00 45 D 8.75 4.52 0.00 2.78 2.71 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 0.00 46 N 8.68 4.67 0.00 2.70 2.91 0.00 0.00 6.57 7.59 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 47 V 7.42 4.42 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 0.78 0.00 0.00 0.97 0.00 0.00 48 K 8.91 4.30 0.00 1.94 1.95 0.00 1.89 0.00 0.00 1.75 0.00 0.00 3.11 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.42 1.38 7.81 49 E 7.63 4.70 0.00 2.04 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 2.19 2.26 0.00 *51 A 8.22 4.34 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 52 K 8.40 2.64 0.00 1.25 1.45 0.00 1.86 0.00 0.00 1.61 0.00 0.00 2.92 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.04 0.52 7.81 53 G 8.29 3.75 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 0.00 0.00 0.00 54 K 8.20 3.90 0.00 1.68 1.63 0.00 1.82 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.16 1.19 7.81 * Residues marked with a * may have inaccurate shift predictions.