NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 S 4.3767 8.3344 115.4097 58.8282 63.6264 174.0635 5 S 4.4018 8.6967 115.2176 57.3898 62.2958 172.1618 6 D 4.7485 7.3350 119.3159 53.2962 42.5962 176.0443 7 T 4.0050 8.2803 111.2725 62.3620 69.1635 173.5026 8 T 4.5448 8.1559 119.6770 60.8435 70.7480 172.3421 9 P 4.4604 0.0000 0.0000 62.8307 31.9650 176.3109 10 C 5.0425 8.5789 119.1931 55.0806 43.9596 173.6720 11 C 4.9255 8.0640 117.9133 55.4869 42.1510 174.0616 12 F 4.8124 8.3415 118.5601 55.3510 40.2529 174.3496 13 A 4.2142 7.0789 120.5597 51.6388 21.4389 175.7911 14 Y 4.9664 8.0473 117.1805 55.6220 40.9460 176.0471 15 I 3.8215 8.5387 123.8862 61.5178 38.5303 175.8894 16 A 4.4285 8.5149 127.6401 53.5383 19.0925 177.4404 17 R 4.5546 7.4526 112.7144 53.3260 34.3359 173.0375 18 P 2.0000 0.0000 0.0000 62.0720 31.6233 176.6447 19 L 4.0871 7.0786 121.5180 53.0534 42.7052 175.0746 20 P 4.1834 0.0000 0.0000 62.9067 31.6495 176.6889 21 R 3.4398 8.9804 124.2687 59.2284 29.8058 178.1687 22 A 4.0313 7.9247 118.0120 54.9873 18.4238 177.9441 23 H 4.4368 8.0302 112.0074 57.5461 29.2312 176.0919 24 I 3.9508 7.5760 121.3110 61.3163 37.4195 174.7140 25 K 4.4856 9.5574 129.1163 58.5010 33.6875 176.0428 26 E 5.1281 7.9765 115.1092 56.0300 34.6157 174.2295 27 Y 5.3418 8.1065 113.9621 57.9951 41.2765 173.9481 28 F 4.5609 7.9142 112.0110 56.1860 41.5117 172.5555 29 Y 4.7693 8.8847 119.2158 57.1319 38.6437 175.7126 30 T 4.3032 8.6785 115.3492 61.4236 69.8443 174.1572 31 S 4.1495 9.0458 117.4441 58.8007 62.8143 175.8314 32 G 3.7456 8.6051 114.4232 48.0802 0.0000 175.1237 33 K 4.0843 7.7961 118.8727 59.2305 32.2331 177.1470 34 C 4.5725 7.6810 115.8344 56.7082 40.5927 174.0352 35 S 4.1274 8.5820 116.5216 60.1489 63.4169 174.1377 36 N 5.0101 7.7776 118.4763 50.4474 40.5230 171.9759 37 P 4.6507 0.0000 0.0000 62.5599 32.7799 174.9467 38 A 4.4880 7.9047 120.2450 51.3876 23.4978 174.9534 39 V 4.0267 7.8702 118.9976 60.7689 34.2431 174.6453 40 V 4.4082 7.8740 127.9167 60.9054 33.2359 174.5129 41 F 4.6138 8.8958 128.2338 57.2272 40.3918 174.9406 42 V 5.0185 9.3571 123.4612 61.6047 33.6238 175.8772 43 T 4.3398 8.9472 118.5371 63.8181 70.6057 175.6684 *46 N 4.7521 8.3792 116.9975 51.5466 40.0718 176.5462 47 A 4.7585 8.1039 121.1107 50.5529 21.4437 175.7898 48 Q 5.0125 8.6836 119.3056 54.4807 30.5088 175.1621 49 V 4.4171 8.6455 125.5491 61.0972 33.7805 174.4193 50 C 4.9818 8.8450 125.2015 57.1393 36.2589 172.4216 51 A 5.1406 8.8103 123.2355 50.3245 23.1248 174.8198 52 N 3.4627 8.2398 118.1733 51.8659 39.2844 174.5062 53 P 4.1354 0.0000 0.0000 64.6024 31.6267 177.0880 54 E 4.1326 8.2104 117.4871 57.8308 30.1635 177.9032 55 K 4.0406 7.1928 118.3447 55.7576 33.9267 178.2034 56 K 3.8943 8.3713 121.9367 59.4452 32.1701 179.8878 57 W 4.3547 8.0494 116.4137 59.2266 27.9080 178.4884 58 V 2.9299 6.3414 118.6682 65.7254 31.0464 178.0437 59 R 3.8836 7.6991 120.2401 59.9558 29.8696 179.6617 60 E 4.1080 8.8335 118.4080 61.1598 29.6409 180.6099 61 Y 4.3621 8.4718 117.4532 61.2484 37.9880 178.6333 62 I 3.4325 7.8836 120.6953 64.3225 37.1232 178.2650 63 N 4.3262 8.2245 117.1618 56.3739 38.2067 177.2371 64 S 4.1039 7.9826 113.1192 61.4378 62.4975 175.8643 65 L 4.1954 8.0720 120.6047 58.0275 41.5198 179.0215 66 E 4.2238 8.1255 116.9489 59.6944 29.5224 177.6362 67 M 4.3909 8.0025 121.8614 55.5911 32.2665 176.0883 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 4 S 8.33 4.38 0.00 3.98 3.64 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 0.00 5 S 8.70 4.40 0.00 3.92 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 6 D 7.34 4.75 0.00 2.65 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 7 T 8.28 4.00 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 8 T 8.16 4.54 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 1.22 0.00 0.00 9 P 0.00 4.46 0.00 2.34 2.15 0.00 3.69 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.99 0.00 10 C 8.58 5.04 0.00 2.78 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.06 4.93 0.00 2.75 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 12 F 8.34 4.81 0.00 2.98 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 A 7.08 4.21 1.16 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 0.00 0.00 0.00 0.00 0.00 0.00 14 Y 8.05 4.97 0.00 2.99 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 15 I 8.54 3.82 2.17 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 1.28 0.66 1.26 0.00 0.00 16 A 8.51 4.43 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.45 4.55 0.00 1.61 1.56 0.00 3.34 0.00 0.00 3.18 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.51 0.00 18 P 0.00 2.00 0.00 1.47 0.92 0.00 3.24 0.00 0.00 3.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.50 0.00 19 L 7.08 4.09 0.00 1.60 1.55 1.09 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 20 P 0.00 4.18 0.00 2.14 2.11 0.00 3.63 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.71 0.00 21 R 8.98 3.44 0.00 1.54 1.81 0.00 2.55 0.00 0.00 2.25 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.45 0.00 22 A 7.92 4.03 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.03 4.44 0.00 3.29 3.39 0.00 5.66 0.00 0.00 0.00 0.00 7.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 I 7.58 3.95 1.91 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 1.22 0.57 1.06 0.00 0.00 25 K 9.56 4.49 0.00 1.75 2.07 0.00 1.82 0.00 0.00 1.80 0.00 0.00 2.97 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.41 7.81 26 E 7.98 5.13 0.00 1.64 1.76 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 2.21 1.87 0.00 27 Y 8.11 5.34 0.00 2.52 3.02 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 0.00 0.00 0.00 28 F 7.91 4.56 0.00 2.90 2.97 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 0.00 0.00 0.00 29 Y 8.88 4.77 0.00 2.93 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 30 T 8.68 4.30 4.30 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 1.30 0.00 0.00 31 S 9.05 4.15 0.00 3.88 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 G 8.61 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 33 K 7.80 4.08 0.00 1.81 1.91 0.00 1.72 0.00 0.00 1.71 0.00 0.00 2.97 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.48 1.42 7.81 34 C 7.68 4.57 0.00 3.06 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 S 8.58 4.13 0.00 4.05 4.08 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 36 N 7.78 5.01 0.00 2.71 2.70 0.00 0.00 6.92 8.03 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 37 P 0.00 4.65 0.00 2.22 2.08 0.00 3.89 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.99 0.00 38 A 7.90 4.49 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 39 V 7.87 4.03 1.43 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 -0.08 0.00 0.00 0.02 0.00 0.00 40 V 7.87 4.41 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.00 0.00 0.66 0.00 0.00 41 F 8.90 4.61 0.00 3.13 3.02 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 0.00 0.00 0.00 42 V 9.36 5.02 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 1.20 0.00 0.00 43 T 8.95 4.34 4.46 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 1.36 0.00 0.00 *46 N 8.38 4.75 0.00 2.79 2.81 0.00 0.00 6.55 7.46 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 47 A 8.10 4.76 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 48 Q 8.68 5.01 0.00 2.01 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 6.66 0.00 0.00 0.00 0.00 0.00 2.40 2.42 0.00 49 V 8.65 4.42 2.26 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 1.19 0.00 0.00 1.01 0.00 0.00 50 C 8.85 4.98 0.00 2.99 3.14 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 0.00 0.00 0.00 51 A 8.81 5.14 1.21 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 0.00 0.00 0.00 52 N 8.24 3.46 0.00 1.98 2.26 0.00 0.00 6.94 7.71 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 53 P 0.00 4.14 0.00 2.01 2.15 0.00 3.35 0.00 0.00 3.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.91 0.00 54 E 8.21 4.13 0.00 1.84 1.90 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 2.30 2.33 0.00 55 K 7.19 4.04 0.00 0.95 1.33 0.00 1.71 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.22 1.56 7.81 56 K 8.37 3.89 0.00 1.84 1.87 0.00 1.70 0.00 0.00 1.89 0.00 0.00 2.99 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.52 1.47 7.81 57 W 8.05 4.35 0.00 3.18 3.20 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 0.00 0.00 0.00 58 V 6.34 2.93 1.60 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 0.62 0.00 0.00 -0.81 0.00 0.00 59 R 7.70 3.88 0.00 1.96 1.91 0.00 3.22 0.00 0.00 3.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.50 0.00 60 E 8.83 4.11 0.00 1.92 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 2.24 2.22 0.00 61 Y 8.47 4.36 0.00 3.28 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 62 I 7.88 3.43 1.85 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.70 0.44 0.00 0.00 63 N 8.22 4.33 0.00 2.97 2.88 0.00 0.00 6.66 6.88 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 64 S 7.98 4.10 0.00 3.92 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 0.00 65 L 8.07 4.20 0.00 1.93 1.91 1.25 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 66 E 8.13 4.22 0.00 2.17 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 0.00 2.70 2.63 0.00 67 M 8.00 4.39 0.00 2.02 1.99 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 2.80 2.57 0.00 * Residues marked with a * may have inaccurate shift predictions.