NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *2 K 4.3353 8.3149 122.1394 54.5022 34.1236 176.3543 3 E 3.8980 7.8458 118.2723 55.5809 29.9734 175.1298 4 T 4.1422 8.8686 120.2724 62.8324 69.8723 174.1777 5 R 4.3737 7.9862 124.3216 54.4153 34.9042 173.6342 6 Y 5.3599 8.1157 118.0522 56.1253 40.4285 175.4147 7 C 4.2697 10.5105 123.7875 60.0742 32.0603 174.6863 8 A 4.1732 8.8132 128.9313 54.4258 18.5514 178.7859 9 V 3.9205 7.9105 114.9399 64.9035 32.2817 176.4139 10 C 4.4664 7.8892 111.5427 57.4188 30.4352 174.5681 11 N 4.4501 8.2250 117.1673 53.3752 36.5248 173.6203 12 D 4.5565 7.4562 118.1466 52.9259 43.5013 174.5338 13 Y 4.9025 8.3818 119.4434 58.6722 38.1627 176.7552 14 A 4.3830 9.0539 127.0399 52.4821 18.8175 177.0178 15 S 4.5849 9.4200 114.9615 59.4249 65.0362 174.0916 16 G 3.8958 7.3438 104.6156 46.4028 0.0000 171.0297 17 Y 4.1901 8.2114 122.8512 56.0164 39.7576 175.6888 18 H 4.5891 8.4914 124.5975 55.2980 31.8960 173.9519 19 Y 3.6044 8.8103 119.5851 58.9526 35.4451 172.6621 20 G 3.8735 9.5302 105.2722 45.1855 0.0000 173.5139 21 V 3.8914 6.7515 111.9818 59.3055 37.1512 173.4471 22 W 4.4858 8.6304 121.8783 56.9064 30.2405 175.8908 23 S 5.0103 8.9070 117.4581 58.0146 66.4869 174.8557 24 C 4.7529 8.3867 115.3609 57.3325 30.9561 174.5246 25 E 4.0223 8.9786 119.9758 59.9465 28.8880 179.2813 26 G 3.8050 8.2755 104.8759 48.6357 0.0000 175.1273 27 C 4.2693 8.0172 118.8674 61.3076 28.2587 176.3006 28 K 4.0874 8.0284 121.6515 59.4696 31.8659 178.6480 29 A 4.0533 8.7828 121.5080 55.1040 18.4151 178.8570 30 F 3.7921 8.5606 119.3644 61.8876 39.3702 177.2572 31 F 3.8994 8.6048 119.7477 60.8202 38.9345 176.7789 32 K 3.5668 7.7878 118.4799 59.6782 32.2562 178.3477 33 R 3.9383 7.7370 117.8095 59.5909 29.9117 178.9753 34 S 4.1037 7.4024 114.3329 61.7967 62.5965 177.0349 35 I 3.6827 7.0572 116.7396 64.0209 37.5318 178.0894 *36 Q 4.3700 7.5238 120.1997 56.3645 28.2585 177.8687 37 G 3.3485 6.8030 107.6938 45.7091 0.0000 175.2135 *40 D 4.4197 8.1808 125.5063 53.2388 40.7179 170.5575 41 Y 4.6895 7.5855 120.8439 56.6409 40.5000 175.6715 42 M 4.7310 8.3356 119.7906 53.5899 35.3385 175.1574 43 C 4.3104 8.6798 125.0143 58.6369 32.2771 172.0184 44 P 4.7689 0.0000 0.0000 63.9721 32.5047 175.2423 45 A 4.5999 7.1769 124.0727 52.5921 20.8219 176.9583 46 T 4.4427 8.8556 110.5613 63.5031 68.7007 174.2141 47 N 4.5090 8.3158 116.2895 55.2068 35.8168 174.1264 48 Q 4.6192 7.4444 114.8016 55.8389 30.2050 175.8180 49 C 4.4158 8.1054 114.5608 59.7349 29.0204 173.4263 50 T 4.1794 8.1183 118.0137 62.9557 68.9066 175.0145 51 I 4.3043 8.0501 126.5232 59.8659 38.1625 175.2794 52 D 4.4987 9.1693 129.5803 53.4590 42.8069 176.8503 53 K 4.0979 8.6415 129.9247 57.1028 31.9024 175.5456 54 N 4.4777 8.7497 113.8118 55.4608 38.8060 176.0852 55 R 4.3209 8.0630 115.5324 55.1150 30.5461 176.8799 56 R 3.8923 7.4752 115.2495 56.7423 28.6516 175.9245 57 K 4.2965 7.5160 118.2854 55.7759 32.9046 176.0805 58 S 4.6799 7.9956 115.1731 56.4706 65.1186 174.5714 59 C 4.5076 8.1123 125.4717 57.2735 33.9701 174.4912 60 Q 3.4813 8.7124 128.4570 59.0001 28.2334 179.6970 61 A 4.1160 7.8702 121.2449 55.2243 18.4083 179.2988 62 C 4.1161 7.8474 114.8215 63.1296 28.2394 175.4703 63 R 3.6830 8.0568 120.3229 59.5073 29.4337 177.9025 64 L 4.2652 8.1071 119.0664 58.4399 42.1995 179.2878 65 R 3.9840 7.9644 117.9870 59.6091 30.0317 178.3896 66 K 4.1069 9.2256 120.1596 59.8102 32.0874 178.4904 67 C 4.0993 8.8016 117.4349 62.7988 27.9033 175.7203 68 Y 3.9862 8.2017 118.4495 61.0017 37.3017 177.6396 69 E 3.9968 8.6109 118.5450 60.0154 29.6600 179.0453 70 V 3.7550 7.9747 108.1055 62.2371 31.2292 177.1683 71 G 3.9031 8.3044 108.4463 45.6627 0.0000 174.0634 72 M 3.9949 7.6459 118.8248 55.9937 32.3143 175.1711 73 M 4.7180 8.5532 121.9174 57.4318 37.4095 175.7643 *74 K 4.2036 8.3296 122.9067 55.1171 31.8319 176.8117 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 K 8.31 4.34 0.00 1.79 1.79 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.88 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.04 7.81 3 E 7.85 3.90 0.00 1.79 1.71 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 2.16 2.36 0.00 4 T 8.87 4.14 4.04 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 0.99 0.00 0.00 5 R 7.99 4.37 0.00 1.49 1.42 0.00 2.21 0.00 0.00 2.25 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 1.18 0.00 6 Y 8.12 5.36 0.00 2.91 2.77 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 7 C 10.51 4.27 0.00 3.11 3.06 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 8 A 8.81 4.17 1.40 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 9 V 7.91 3.92 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 0.79 0.00 0.00 0.89 0.00 0.00 10 C 7.89 4.47 0.00 3.06 3.06 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 11 N 8.23 4.45 0.00 2.89 2.87 0.00 0.00 6.85 8.16 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 12 D 7.46 4.56 0.00 2.76 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 13 Y 8.38 4.90 0.00 3.05 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 14 A 9.05 4.38 1.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 9.42 4.58 0.00 3.88 4.09 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 0.00 0.00 0.00 16 G 7.34 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 17 Y 8.21 4.19 0.00 1.54 2.29 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 18 H 8.49 4.59 0.00 3.03 2.90 0.00 5.82 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 Y 8.81 3.60 0.00 2.88 2.66 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 0.00 0.00 0.00 0.00 20 G 9.53 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 6.75 3.89 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 0.47 0.00 0.00 0.79 0.00 0.00 22 W 8.63 4.49 0.00 3.42 3.30 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 23 S 8.91 5.01 0.00 3.86 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 24 C 8.39 4.75 0.00 3.20 3.18 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.98 4.02 0.00 2.04 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 2.45 2.36 0.00 26 G 8.28 3.80 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 0.00 0.00 0.00 27 C 8.02 4.27 0.00 3.01 3.03 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 28 K 8.03 4.09 0.00 1.88 1.97 0.00 1.01 0.00 0.00 1.63 0.00 0.00 2.86 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.53 1.38 7.81 29 A 8.78 4.05 1.46 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 0.00 0.00 0.00 0.00 0.00 0.00 30 F 8.56 3.79 0.00 3.29 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 31 F 8.60 3.90 0.00 3.16 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.79 3.57 0.00 2.06 2.10 0.00 1.90 0.00 0.00 1.77 0.00 0.00 3.09 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.46 1.62 7.81 33 R 7.74 3.94 0.00 1.82 1.82 0.00 3.15 0.00 0.00 3.15 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.92 0.00 34 S 7.40 4.10 0.00 3.52 3.78 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.06 3.68 1.56 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.36 -0.43 0.00 0.00 *36 Q 7.52 4.37 0.00 2.20 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.83 0.00 0.00 0.00 0.00 0.00 2.31 2.24 0.00 37 G 6.80 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 0.00 0.00 0.00 *40 D 8.18 4.42 0.00 2.74 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 4.69 0.00 3.03 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 42 M 8.34 4.73 0.00 1.98 1.97 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.46 0.00 43 C 8.68 4.31 0.00 2.98 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 44 P 0.00 4.77 0.00 2.23 2.16 0.00 3.82 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 1.97 0.00 45 A 7.18 4.60 0.95 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 46 T 8.86 4.44 4.64 0.00 0.00 0.00 0.00 0.00 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 N 8.32 4.51 0.00 2.90 2.96 0.00 0.00 6.85 7.69 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 48 Q 7.44 4.62 0.00 2.17 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.71 6.95 0.00 0.00 0.00 0.00 0.00 2.28 2.30 0.00 49 C 8.11 4.42 0.00 2.93 2.84 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 50 T 8.12 4.18 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 1.17 0.00 0.00 51 I 8.05 4.30 1.80 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.77 0.78 0.00 0.00 52 D 9.17 4.50 0.00 2.52 2.43 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.64 4.10 0.00 1.75 1.81 0.00 1.85 0.00 0.00 1.65 0.00 0.00 2.83 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.37 1.29 7.81 54 N 8.75 4.48 0.00 2.54 2.83 0.00 0.00 6.89 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 R 8.06 4.32 0.00 1.84 1.89 0.00 3.24 0.00 0.00 3.12 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.66 0.00 56 R 7.48 3.89 0.00 2.14 1.97 0.00 3.27 0.00 0.00 3.22 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.45 0.00 57 K 7.52 4.30 0.00 1.82 1.69 0.00 1.67 0.00 0.00 1.55 0.00 0.00 2.91 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.53 1.33 7.81 58 S 8.00 4.68 0.00 3.69 3.60 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.11 4.51 0.00 2.94 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 60 Q 8.71 3.48 0.00 1.95 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.71 0.00 0.00 0.00 0.00 0.00 2.49 2.53 0.00 61 A 7.87 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 62 C 7.85 4.12 0.00 2.94 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 63 R 8.06 3.68 0.00 1.65 1.22 0.00 2.21 0.00 0.00 2.25 7.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.11 0.00 64 L 8.11 4.27 0.00 2.14 1.88 1.10 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 65 R 7.96 3.98 0.00 2.12 2.19 0.00 3.18 0.00 0.00 3.12 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.68 0.00 66 K 9.23 4.11 0.00 1.71 1.99 0.00 1.67 0.00 0.00 1.60 0.00 0.00 2.93 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.41 1.49 7.81 67 C 8.80 4.10 0.00 3.27 2.87 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.20 3.99 0.00 3.41 3.06 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 69 E 8.61 4.00 0.00 2.17 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 0.00 2.39 2.36 0.00 70 V 7.97 3.75 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 0.78 0.00 0.00 0.88 0.00 0.00 71 G 8.30 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 72 M 7.65 3.99 0.00 0.54 0.64 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.11 0.00 73 M 8.55 4.72 0.00 1.95 2.11 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.55 0.00 *74 K 8.33 4.20 0.00 1.95 1.60 0.00 1.89 0.00 0.00 1.74 0.00 0.00 2.75 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.27 0.98 7.81 * Residues marked with a * may have inaccurate shift predictions.