NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *55 H 4.6132 8.4449 117.3741 54.5002 29.4060 175.9813 *57 V 4.1807 8.4755 113.2885 62.0112 32.9860 174.7945 58 L 4.7275 7.6124 120.5007 52.5290 45.1558 175.9099 59 T 4.5570 8.1205 115.4134 60.2054 72.0814 176.0147 60 K 3.9122 8.4038 121.4991 59.4747 32.0205 179.2921 61 K 3.8537 7.9966 119.3321 59.5958 32.2197 178.4586 62 K 4.1047 8.2388 121.2069 58.7516 31.9981 178.4351 63 L 3.9316 8.1177 120.6913 58.4214 42.0685 179.1210 64 Q 4.0175 8.2575 118.0484 58.8747 28.0501 178.4817 65 D 4.3445 8.3886 120.4157 57.0602 40.9081 178.3721 66 L 3.9184 7.8435 120.8094 58.1627 42.0769 178.9610 67 V 3.5393 8.0023 118.4087 66.2014 31.2092 177.7131 68 R 3.9923 8.2030 117.0413 59.6391 29.9269 177.4871 69 E 4.0324 8.3183 118.2094 59.4392 29.6018 178.7359 70 V 4.0444 7.4016 116.8667 64.7558 31.7732 175.5117 71 D 4.4207 8.3776 119.6019 52.3863 42.1248 173.0304 72 P 4.4587 0.0000 0.0000 64.9008 31.0349 176.3223 73 N 4.6762 7.0926 117.1513 50.1449 36.3686 172.4203 74 E 5.0043 7.6571 120.7420 56.3658 31.1228 174.4155 75 Q 4.1892 8.4764 126.0530 54.8329 30.0218 175.2529 76 L 4.3189 8.2294 127.0862 53.9967 43.3538 176.1642 77 D 4.4273 8.4595 123.7372 53.9601 42.8543 176.4365 78 E 3.8880 8.9428 127.3066 60.0268 29.3284 178.9941 79 D 4.4535 8.1792 117.0872 57.4384 40.8910 178.7617 80 V 3.7598 7.6862 117.5482 65.6645 31.8299 177.5081 81 E 4.1705 8.2944 118.6059 59.3643 29.2333 180.2030 82 E 4.2135 8.3539 115.9859 57.0665 29.3893 178.9259 *84 L 4.2437 7.8855 121.1954 54.8853 43.9262 179.2922 85 L 3.9722 8.0372 118.6150 57.7429 41.4196 179.4345 86 Q 3.9836 8.4004 119.8602 59.2238 28.9348 178.2525 87 I 3.7596 7.6897 120.2013 64.3067 37.0894 178.0692 88 A 4.0045 8.2563 121.7742 55.1112 18.1556 179.4279 89 D 4.3078 7.9027 116.8981 57.7958 40.9185 178.7617 90 D 4.4147 8.2265 119.3027 57.1867 40.7187 178.6724 91 F 4.1573 8.5992 121.4488 61.4636 39.4649 177.1745 92 I 3.5229 8.0557 119.6024 64.3083 36.9014 177.8227 93 E 3.8834 8.3061 120.2708 59.3629 29.4272 179.0310 94 S 4.1096 8.4682 114.4571 61.4996 63.0496 176.3537 95 V 3.3875 7.8473 122.4946 65.5375 31.1617 177.9327 96 V 3.4961 7.6498 117.7301 66.3357 31.0655 178.1744 97 T 3.7803 7.9050 114.9685 66.7429 68.3713 176.5906 98 A 3.9165 8.2287 122.6120 54.6667 18.1684 179.6891 99 A 3.8372 8.1180 119.9301 55.7336 18.5401 179.4267 100 C 3.9116 8.2660 115.5097 63.2095 28.0517 176.7626 101 Q 3.9377 7.6887 119.2112 58.9254 28.1392 178.4721 102 L 3.9809 7.3955 117.8260 57.8251 41.9872 179.2269 103 A 4.2958 8.2218 122.0677 54.8199 17.9739 179.4294 104 R 4.1052 8.3374 118.7315 59.2895 30.0004 178.1214 105 H 4.3520 8.4217 117.9950 59.1445 29.6772 176.9895 106 R 3.9855 7.7497 115.9743 56.2734 29.7040 176.6066 107 K 3.9568 7.7610 116.4972 57.2346 29.7558 175.2738 108 S 4.8104 7.7751 113.6184 56.8541 64.7262 173.8825 109 S 4.6853 8.3185 111.1179 58.1128 64.9398 173.4809 110 T 4.4772 7.6465 118.7105 61.5153 69.8442 173.8935 111 L 4.1645 8.4389 128.9393 54.8392 42.9073 175.7141 112 E 4.7571 8.9888 124.5326 53.6073 33.6047 176.7164 113 V 3.5161 8.6517 121.3991 66.5284 31.3993 178.4361 114 K 3.9860 8.0850 117.5148 59.7593 31.7579 178.2995 115 D 4.3155 8.2544 118.9374 57.4581 40.7285 179.1119 116 V 3.5631 7.6721 118.0157 66.0133 31.5274 177.4861 117 Q 3.8454 8.7227 119.7818 59.1128 28.8449 178.0375 118 L 3.8206 8.0188 121.3298 58.4096 42.0679 178.5328 119 H 4.1309 8.0694 117.5461 59.1961 29.8850 176.9910 120 L 4.0951 8.1194 121.1261 58.0684 41.5161 179.4945 121 E 3.1681 7.9768 118.2824 59.1810 29.0137 179.7812 122 R 3.9168 7.6096 116.7085 58.9960 30.3667 178.3681 123 Q 4.2000 8.4172 115.4416 55.8637 29.4726 176.3675 124 W 4.3412 7.8849 117.0592 54.8249 31.0771 173.0014 125 N 4.8148 7.9671 118.4980 52.3955 36.6700 173.3805 *127 W 4.5055 8.1964 124.5918 56.3387 29.3059 175.8656 128 I 4.2656 7.8747 115.0734 60.7980 37.2104 175.9021 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 *55 H 8.44 4.61 0.00 2.95 2.21 0.00 7.20 0.00 0.00 0.00 0.00 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *57 V 8.48 4.18 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 0.87 0.00 0.00 0.94 0.00 0.00 58 L 7.61 4.73 0.00 1.51 1.46 0.91 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 59 T 8.12 4.56 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 60 K 8.40 3.91 0.00 1.78 1.90 0.00 1.83 0.00 0.00 1.74 0.00 0.00 2.89 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.53 1.44 7.81 61 K 8.00 3.85 0.00 1.86 1.80 0.00 1.69 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.50 1.56 7.81 62 K 8.24 4.10 0.00 1.89 1.78 0.00 1.62 0.00 0.00 1.66 0.00 0.00 2.99 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.43 1.34 7.81 63 L 8.12 3.93 0.00 1.87 1.85 0.90 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 64 Q 8.26 4.02 0.00 2.35 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.58 0.00 0.00 0.00 0.00 0.00 2.37 2.49 0.00 65 D 8.39 4.34 0.00 2.84 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.84 3.92 0.00 1.77 1.92 0.89 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 67 V 8.00 3.54 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 1.01 0.00 0.00 68 R 8.20 3.99 0.00 2.00 1.95 0.00 3.37 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 1.64 1.79 0.00 69 E 8.32 4.03 0.00 2.07 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.32 0.00 70 V 7.40 4.04 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.92 0.00 0.00 71 D 8.38 4.42 0.00 2.70 2.48 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 0.00 0.00 0.00 0.00 72 P 0.00 4.46 0.00 2.21 2.20 0.00 3.77 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.98 0.00 73 N 7.09 4.68 0.00 2.99 2.87 0.00 0.00 6.82 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 E 7.66 5.00 0.00 1.90 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 2.03 2.10 0.00 75 Q 8.48 4.19 0.00 2.03 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.72 0.00 0.00 0.00 0.00 0.00 2.33 2.40 0.00 76 L 8.23 4.32 0.00 1.62 1.53 0.91 1.22 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 77 D 8.46 4.43 0.00 2.75 2.52 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 78 E 8.94 3.89 0.00 2.07 1.96 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 2.39 2.60 0.00 79 D 8.18 4.45 0.00 2.89 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 80 V 7.69 3.76 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 0.86 0.00 0.00 0.93 0.00 0.00 81 E 8.29 4.17 0.00 2.27 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 0.00 2.32 2.53 0.00 82 E 8.35 4.21 0.00 2.14 1.96 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 2.33 2.40 0.00 *84 L 7.89 4.24 0.00 1.88 1.72 0.90 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 85 L 8.04 3.97 0.00 1.87 1.72 0.92 0.89 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 86 Q 8.40 3.98 0.00 2.30 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.80 0.00 0.00 0.00 0.00 0.00 2.37 2.41 0.00 87 I 7.69 3.76 2.00 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 1.58 0.83 0.88 0.00 0.00 88 A 8.26 4.00 1.35 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 89 D 7.90 4.31 0.00 2.96 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 90 D 8.23 4.41 0.00 2.93 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 91 F 8.60 4.16 0.00 3.05 3.17 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 92 I 8.06 3.52 2.01 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.90 0.88 0.00 0.00 93 E 8.31 3.88 0.00 2.19 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 0.00 2.31 2.37 0.00 94 S 8.47 4.11 0.00 4.16 4.19 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 0.00 0.00 0.00 0.00 95 V 7.85 3.39 1.65 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 0.86 0.00 0.00 -0.05 0.00 0.00 96 V 7.65 3.50 2.10 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 1.02 0.00 0.00 0.90 0.00 0.00 97 T 7.90 3.78 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 1.18 0.00 0.00 98 A 8.23 3.92 1.07 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 0.00 0.00 99 A 8.12 3.84 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 0.00 100 C 8.27 3.91 0.00 3.10 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 0.00 101 Q 7.69 3.94 0.00 2.19 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.77 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 102 L 7.40 3.98 0.00 1.82 1.75 0.99 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 103 A 8.22 4.30 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 R 8.34 4.11 0.00 2.07 2.05 0.00 3.14 0.00 0.00 3.18 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.52 0.00 105 H 8.42 4.35 0.00 3.33 3.52 0.00 5.66 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 R 7.75 3.99 0.00 1.98 1.94 0.00 3.33 0.00 0.00 3.21 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.84 0.00 107 K 7.76 3.96 0.00 1.93 1.92 0.00 1.65 0.00 0.00 1.50 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.51 1.46 7.81 108 S 7.78 4.81 0.00 3.82 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 S 8.32 4.69 0.00 3.95 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 0.00 110 T 7.65 4.48 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 1.20 0.00 0.00 111 L 8.44 4.16 0.00 1.59 1.56 0.89 0.89 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 0.00 112 E 8.99 4.76 0.00 2.10 1.75 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 2.20 2.40 0.00 113 V 8.65 3.52 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 1.06 0.00 0.00 0.93 0.00 0.00 114 K 8.08 3.99 0.00 1.87 1.87 0.00 1.53 0.00 0.00 1.81 0.00 0.00 3.09 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.54 1.64 7.81 115 D 8.25 4.32 0.00 2.77 2.85 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 0.00 116 V 7.67 3.56 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 1.06 0.00 0.00 0.89 0.00 0.00 117 Q 8.72 3.85 0.00 2.08 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.56 0.00 0.00 0.00 0.00 0.00 2.30 2.29 0.00 118 L 8.02 3.82 0.00 1.89 1.81 0.91 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 119 H 8.07 4.13 0.00 3.31 3.43 0.00 5.85 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 120 L 8.12 4.10 0.00 1.74 1.67 0.89 1.00 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 0.00 121 E 7.98 3.17 0.00 1.64 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 2.00 0.00 122 R 7.61 3.92 0.00 1.80 1.95 0.00 3.14 0.00 0.00 3.23 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.79 0.00 123 Q 8.42 4.20 0.00 1.55 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.70 0.00 0.00 0.00 0.00 0.00 2.33 2.52 0.00 124 W 7.88 4.34 0.00 3.46 3.29 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 0.00 125 N 7.97 4.81 0.00 2.95 2.97 0.00 0.00 7.34 7.95 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 *127 W 8.20 4.51 0.00 3.40 3.34 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 0.00 128 I 7.87 4.27 1.90 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.67 0.96 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.