NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 S 4.2210 8.3193 115.2839 59.2537 62.4929 173.3064 10 H 3.7323 9.0090 117.4474 55.3635 28.8651 173.6613 *122 M 4.6804 7.6096 121.0599 55.1945 35.2223 176.2585 123 L 3.9393 8.4103 126.5803 58.6463 42.1434 179.6336 124 S 4.1125 8.1207 113.3258 61.5285 62.7428 175.8818 125 E 3.9839 8.1104 122.3443 58.9614 29.5193 178.3166 126 E 4.0248 8.2179 118.8227 59.2273 29.5343 179.3450 127 L 3.9798 8.0911 119.4465 57.6203 41.6884 179.7067 128 R 3.6563 7.6938 116.2078 59.3541 29.3322 178.9114 129 Q 4.1537 7.9244 118.4041 58.7454 28.6963 178.8555 130 I 3.7129 7.8372 120.8465 64.1472 37.0729 178.7064 131 V 3.4544 7.4183 118.8860 65.9843 31.3311 178.0610 132 F 4.4788 7.5794 117.4649 60.7993 38.7965 177.6690 133 R 3.9395 8.5085 118.6366 59.7811 29.6041 178.7472 134 T 3.9596 7.8176 114.7764 66.4798 68.8202 176.5756 135 I 3.8521 7.9108 121.8123 64.4130 36.9305 177.9045 136 E 3.9922 8.2629 119.3405 59.0462 29.5007 178.1283 137 S 4.5713 7.5847 110.5844 57.5984 63.6777 174.2648 138 L 4.2861 7.0676 122.5474 53.7913 42.3049 175.6027 139 P 4.4088 0.0000 0.0000 62.2324 33.1541 177.3397 140 E 3.9247 8.8746 121.8700 59.9702 29.3699 179.7830 141 D 4.3262 8.0206 117.8004 57.4566 41.0273 178.5783 142 L 3.9466 7.8957 118.8802 57.7789 41.5865 179.4327 143 R 3.8614 8.3057 118.8623 59.6602 29.9994 178.2330 144 M 3.9831 8.1275 117.6523 58.5899 32.1255 177.9693 145 A 3.9286 8.1862 121.1320 55.2469 18.5271 179.4984 146 I 3.6798 7.9315 117.1552 64.3071 38.0007 178.2923 147 T 3.9017 8.3157 117.1664 66.6841 68.3376 176.7515 148 L 4.7204 8.2623 122.6318 57.0500 41.4138 179.6863 149 R 3.9023 7.7450 118.8932 59.5932 29.9685 178.4042 150 E 4.0511 8.4142 117.2936 58.9201 29.6699 178.5035 151 L 4.3762 7.9981 117.5311 56.4434 42.6948 177.9762 152 D 4.7176 8.1053 116.8460 53.3931 41.0816 177.2669 153 G 4.0030 7.9885 106.5976 45.9993 0.0000 173.9538 154 L 4.4213 7.7865 118.8529 53.9012 42.4989 177.7741 155 S 4.6841 8.7221 116.3529 57.8543 65.4559 175.0378 156 Y 4.0475 8.7981 120.0988 61.2266 37.4740 178.4048 157 E 3.9717 8.4043 119.6423 59.6214 29.6300 178.7163 158 E 4.0014 8.0001 118.3924 59.5564 29.4974 179.4771 159 I 3.6855 8.0883 119.7695 64.2828 37.1391 178.3995 160 A 4.0628 8.3673 121.6448 54.7065 18.1108 179.7132 161 A 3.9071 7.7102 119.5944 55.4680 18.3596 179.7192 162 I 3.6527 7.6757 117.0317 64.6898 37.3467 177.7710 163 M 4.2516 8.2853 116.1283 54.0647 33.3565 175.5532 164 D 4.3573 7.8311 118.5395 54.7183 40.0209 171.1807 165 C 4.8000 8.0748 112.7899 55.9820 33.7339 172.7312 166 P 4.4809 0.0000 0.0000 62.1482 31.6081 178.4236 167 V 3.8421 8.4388 121.2844 64.7843 31.2416 178.8737 168 G 3.6084 8.1108 106.0952 47.8774 0.0000 175.5554 169 T 4.0647 7.9023 117.8995 66.0834 68.4283 177.2626 170 V 3.5141 7.5457 120.1013 65.7023 31.6289 177.9919 171 R 4.0037 8.1925 118.2863 59.4263 29.9320 179.2478 172 S 4.2175 7.9010 113.5017 61.5109 63.1084 176.4843 173 R 3.9049 8.0868 121.8343 59.1172 29.7986 179.1461 174 I 3.7076 7.9100 119.5505 64.1424 37.0698 178.2385 175 F 4.0898 8.2872 121.4988 61.5824 39.4304 177.5231 176 R 3.9916 9.0072 117.9060 58.7357 29.7812 178.9562 177 A 4.0081 8.0002 121.1002 55.0765 18.3466 179.8279 178 R 3.7988 8.0707 116.7235 59.1327 29.9791 178.8694 179 E 3.6705 8.0139 118.8574 59.2527 29.4322 178.7162 180 A 3.9443 7.5143 118.9052 55.2217 18.7942 179.4449 181 I 3.7911 7.7103 118.2658 64.6930 37.1417 178.4574 182 D 4.3651 8.3226 120.0076 57.2893 40.4031 178.3039 183 N 4.4201 8.3416 115.7763 55.0065 38.6067 176.4397 184 K 4.3283 7.6053 118.0679 56.8926 33.1793 177.9624 185 V 3.9600 7.3303 117.9697 64.7637 31.5954 177.2868 186 Q 3.9031 8.2816 120.0695 58.7863 28.9760 176.0851 187 P 4.5590 0.0000 0.0000 63.5458 31.1770 176.3975 188 L 4.5124 7.8780 119.2921 54.9091 43.3443 176.8214 189 I 4.1073 7.1424 110.9290 61.0225 38.9638 175.9595 190 R 3.9460 8.4988 121.5456 56.7870 30.0372 175.8561 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 9 S 8.32 4.22 0.00 3.78 3.72 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 10 H 9.01 3.73 0.00 3.56 3.61 0.00 5.54 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *122 M 7.61 4.68 0.00 2.15 2.05 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.48 0.00 123 L 8.41 3.94 0.00 1.79 1.66 0.91 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 124 S 8.12 4.11 0.00 4.07 4.11 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.11 3.98 0.00 2.03 2.18 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 2.39 2.35 0.00 126 E 8.22 4.02 0.00 2.25 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 2.34 2.53 0.00 127 L 8.09 3.98 0.00 1.81 1.65 0.89 0.68 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 0.00 128 R 7.69 3.66 0.00 1.71 2.07 0.00 2.92 0.00 0.00 3.19 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.70 0.00 129 Q 7.92 4.15 0.00 2.26 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.83 0.00 0.00 0.00 0.00 0.00 2.61 2.60 0.00 130 I 7.84 3.71 2.06 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 1.47 1.00 0.87 0.00 0.00 131 V 7.42 3.45 1.78 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 0.85 0.00 0.00 0.86 0.00 0.00 132 F 7.58 4.48 0.00 3.28 2.94 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 0.00 0.00 0.00 133 R 8.51 3.94 0.00 2.22 1.95 0.00 3.17 0.00 0.00 3.32 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.74 0.00 134 T 7.82 3.96 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 1.25 0.00 0.00 135 I 7.91 3.85 2.11 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.06 0.95 0.00 0.00 136 E 8.26 3.99 0.00 2.06 2.28 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 2.34 2.34 0.00 137 S 7.58 4.57 0.00 4.06 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 0.00 138 L 7.07 4.29 0.00 1.79 1.64 0.92 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 139 P 0.00 4.41 0.00 2.15 1.96 0.00 3.64 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.17 0.00 140 E 8.87 3.92 0.00 1.96 2.04 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 2.41 2.39 0.00 141 D 8.02 4.33 0.00 2.68 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 0.00 142 L 7.90 3.95 0.00 1.81 1.72 0.92 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 143 R 8.31 3.86 0.00 1.85 1.92 0.00 3.10 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.74 0.00 144 M 8.13 3.98 0.00 2.37 2.03 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.59 0.00 145 A 8.19 3.93 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 0.00 146 I 7.93 3.68 1.86 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 1.52 1.30 1.02 0.00 0.00 147 T 8.32 3.90 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 1.22 0.00 0.00 148 L 8.26 4.72 0.00 1.64 1.71 0.93 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 149 R 7.74 3.90 0.00 1.84 2.04 0.00 3.37 0.00 0.00 3.37 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.77 0.00 150 E 8.41 4.05 0.00 2.04 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.50 0.00 151 L 8.00 4.38 0.00 1.79 1.73 0.97 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 152 D 8.11 4.72 0.00 2.95 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 0.00 153 G 7.99 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 L 7.79 4.42 0.00 1.76 1.64 0.93 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 155 S 8.72 4.68 0.00 4.13 4.03 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 0.00 156 Y 8.80 4.05 0.00 3.01 3.08 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 0.00 0.00 0.00 157 E 8.40 3.97 0.00 2.13 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.50 0.00 158 E 8.00 4.00 0.00 2.20 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.38 0.00 159 I 8.09 3.69 1.94 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.90 0.84 0.00 0.00 160 A 8.37 4.06 1.48 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 0.00 0.00 161 A 7.71 3.91 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 0.00 162 I 7.68 3.65 2.00 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 1.52 0.77 0.91 0.00 0.00 163 M 8.29 4.25 0.00 1.93 2.16 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.52 0.00 164 D 7.83 4.36 0.00 2.75 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 0.00 165 C 8.07 4.80 0.00 3.07 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 0.00 166 P 0.00 4.48 0.00 2.20 2.01 0.00 3.60 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.07 0.00 167 V 8.44 3.84 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 0.83 0.00 0.00 1.08 0.00 0.00 168 G 8.11 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 T 7.90 4.06 4.39 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 1.20 0.00 0.00 170 V 7.55 3.51 2.17 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 0.69 0.00 0.00 0.91 0.00 0.00 171 R 8.19 4.00 0.00 2.16 2.07 0.00 3.25 0.00 0.00 3.29 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.07 0.00 172 S 7.90 4.22 0.00 4.07 4.12 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 0.00 0.00 0.00 173 R 8.09 3.90 0.00 1.94 2.00 0.00 3.18 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.77 0.00 174 I 7.91 3.71 1.99 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.51 0.95 0.00 0.00 175 F 8.29 4.09 0.00 3.28 3.26 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 0.00 176 R 9.01 3.99 0.00 2.03 2.00 0.00 3.25 0.00 0.00 3.23 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.90 0.00 177 A 8.00 4.01 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 0.00 178 R 8.07 3.80 0.00 1.93 1.83 0.00 3.25 0.00 0.00 3.08 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 179 E 8.01 3.67 0.00 1.88 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 2.22 2.14 0.00 180 A 7.51 3.94 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 0.00 181 I 7.71 3.79 1.95 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.16 0.85 0.00 0.00 182 D 8.32 4.37 0.00 2.72 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 0.00 183 N 8.34 4.42 0.00 2.65 2.86 0.00 0.00 6.97 8.42 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 0.00 184 K 7.61 4.33 0.00 1.88 1.83 0.00 1.69 0.00 0.00 1.62 0.00 0.00 2.96 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.38 1.55 7.81 185 V 7.33 3.96 2.04 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 1.09 0.00 0.00 0.93 0.00 0.00 186 Q 8.28 3.90 0.00 2.16 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.13 6.71 0.00 0.00 0.00 0.00 0.00 2.34 2.33 0.00 187 P 0.00 4.56 0.00 2.07 2.06 0.00 3.68 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.09 0.00 188 L 7.88 4.51 0.00 1.84 1.67 0.92 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 189 I 7.14 4.11 1.86 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.56 0.89 0.00 0.00 190 R 8.50 3.95 0.00 1.89 2.04 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 1.56 1.60 0.00 * Residues marked with a * may have inaccurate shift predictions.