NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 13 R 4.1969 8.2544 117.2869 55.8090 30.7971 172.1886 14 F 3.8668 7.8417 116.4920 55.6641 40.2727 171.1900 15 K 4.3932 8.5754 129.4666 53.8625 36.3020 175.1392 16 W 4.1593 8.4166 123.4489 56.4297 29.8895 176.8574 17 G 4.1995 8.9467 110.9044 41.9780 0.0000 173.1291 18 P 4.3155 0.0000 0.0000 65.9104 30.9937 178.7399 19 A 3.9713 7.9670 120.0216 55.1881 18.5092 179.6622 20 S 4.2427 8.1996 112.2279 61.5079 63.2009 176.5119 21 Q 3.6834 8.5516 122.6119 58.6323 28.5257 178.4122 22 Q 4.3340 8.1878 118.4238 58.8453 28.1023 178.6775 23 I 3.6195 7.2750 120.9904 64.1778 37.2085 178.0280 24 L 3.4625 7.5006 120.8961 57.9449 41.8708 178.8794 25 F 4.3984 8.1958 118.1082 60.8098 38.6509 177.1272 26 Q 4.0893 7.9703 117.6083 59.4750 28.8925 178.8217 27 A 4.2127 7.8456 120.3439 55.3341 18.7781 178.7615 28 Y 4.9694 8.5203 117.7383 60.2110 38.9749 177.3595 29 E 4.4699 8.1086 114.3166 56.3758 29.8313 176.8550 30 R 4.4147 8.1393 119.5765 57.5108 32.6220 176.3508 31 Q 4.2234 7.7351 118.8153 55.1434 31.3127 174.1950 32 K 4.1959 8.3614 124.1389 57.0046 33.5555 176.6412 33 N 4.9245 7.6870 115.7003 51.1604 38.7828 172.7169 34 P 4.2351 0.0000 0.0000 62.4872 32.6652 178.3101 35 S 4.4725 8.1947 115.9269 57.5205 65.9558 174.8176 36 K 3.9472 8.4987 119.8511 60.1524 31.6363 179.2084 37 E 4.0086 8.0911 118.0880 59.3938 29.4538 179.1686 38 E 3.9294 7.9660 118.6496 59.2512 29.6255 179.1147 39 R 3.8987 8.0361 118.7168 59.8442 29.9433 178.4335 40 E 4.0730 8.0917 117.4110 59.4603 29.3281 179.6450 41 T 3.9243 7.6418 116.0378 66.7603 68.5337 176.7508 42 L 4.0888 7.9749 120.5562 57.3825 41.4956 180.0512 43 V 3.6107 7.7744 118.4098 66.1433 31.5921 177.0009 44 E 3.8887 7.8345 118.7344 59.9895 29.5054 178.7022 45 E 4.0393 8.4410 118.1489 59.1559 29.4596 179.2631 46 C 4.2854 7.7513 116.5389 62.2220 28.7172 175.5470 47 N 4.3227 8.2318 117.9990 56.5562 38.1099 177.0447 48 R 3.8145 8.1028 119.6190 59.5573 29.9486 177.9944 49 A 3.9615 7.5032 119.2159 55.6377 18.3582 179.2499 50 E 4.0800 8.4282 116.9530 59.5560 29.4842 179.0169 51 C 4.1227 8.5358 117.3124 63.0226 28.2746 175.8644 52 I 3.9476 7.8931 109.5787 62.2513 37.4810 176.4753 53 Q 4.2838 7.9322 120.8255 58.1133 29.4075 177.2926 54 R 4.2643 8.3213 114.7955 55.5394 29.8890 176.3830 55 G 3.9986 7.4750 104.4733 46.7812 0.0000 173.9749 56 V 4.4054 7.6021 116.5776 60.3282 34.4940 174.5590 57 S 4.4130 8.4077 119.7559 57.0143 63.1950 173.0907 58 P 4.2395 0.0000 0.0000 65.9161 31.2803 177.8040 59 S 4.2290 7.7909 111.7912 60.7962 63.7149 175.1572 60 Q 4.3427 7.8797 122.5157 54.4563 26.8419 176.1692 61 A 4.1410 7.6343 120.9609 54.1498 19.0330 178.6249 62 Q 4.2174 8.0617 116.0096 56.8814 29.6755 177.6545 63 G 3.6899 7.9319 106.5440 49.2074 0.0000 174.7287 64 L 3.9412 8.0883 119.0425 56.1183 42.7760 179.0300 65 G 3.8334 7.6465 106.3928 45.5959 0.0000 175.2694 66 S 4.2664 8.8027 114.4056 62.0951 63.0056 175.0535 67 N 4.5120 7.5234 115.1367 53.3177 38.2790 174.6163 68 L 4.3090 7.9123 121.3302 53.5883 42.5746 176.4227 69 V 3.8868 8.6233 127.2637 62.5288 30.7348 175.6727 70 T 4.1521 8.0006 118.0437 60.9810 69.6217 175.7066 71 E 4.2001 8.6989 121.5388 59.0892 29.5610 179.4069 72 V 3.6918 7.7747 119.5610 66.1002 31.5926 177.8703 73 R 4.2212 7.9865 117.3935 58.8512 29.9141 179.1947 74 V 3.8198 8.0313 118.1043 66.1349 31.6102 176.9172 75 Y 4.1884 8.4200 119.3122 61.0239 38.6700 177.7248 76 N 4.3936 9.0958 117.5140 56.2788 38.7305 176.9256 77 W 4.0185 8.5639 129.6167 60.6361 30.5096 178.0749 78 F 4.0967 8.2920 116.6020 60.4750 38.4490 177.1701 79 A 3.8884 8.0022 120.7469 55.6491 17.9675 179.3406 80 N 4.2494 8.5759 115.3564 56.5081 38.7577 177.0990 81 R 3.6819 7.6182 119.7238 58.9427 30.2456 178.3578 82 R 4.1470 8.3141 118.4592 58.8446 29.9406 178.7024 83 K 3.8143 8.0447 118.4743 59.8823 31.9659 178.9341 84 E 4.0118 7.6083 116.1691 58.5136 29.3753 178.5090 85 E 3.8866 7.7957 117.8088 57.2242 30.8447 177.4037 86 A 4.3513 7.7859 123.0821 51.1172 16.6588 176.8943 87 F 5.4251 7.9800 118.0860 55.2814 41.2162 176.0474 88 R 4.4571 8.2015 118.1239 57.1410 28.7566 174.8295 89 H 3.8755 8.5917 119.0907 57.1378 29.3224 175.4115 *90 K 4.1330 7.7814 123.8298 54.7502 32.2387 177.6731 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 13 R 8.25 4.20 0.00 1.94 2.04 0.00 2.99 0.00 0.00 3.23 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.65 0.00 14 F 7.84 3.87 0.00 3.04 3.12 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 15 K 8.58 4.39 0.00 1.56 1.45 0.00 1.75 0.00 0.00 1.76 0.00 0.00 3.34 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.34 1.45 7.81 16 W 8.42 4.16 0.00 3.35 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 17 G 8.95 4.20 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 0.00 0.00 0.00 18 P 0.00 4.32 0.00 2.30 2.39 0.00 3.73 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 2.10 2.08 0.00 19 A 7.97 3.97 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.20 4.24 0.00 4.27 4.29 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 21 Q 8.55 3.68 0.00 2.21 2.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.84 0.00 0.00 0.00 0.00 0.00 2.27 2.42 0.00 22 Q 8.19 4.33 0.00 2.36 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.81 0.00 0.00 0.00 0.00 0.00 2.50 2.41 0.00 23 I 7.28 3.62 1.96 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 1.40 0.94 0.84 0.00 0.00 24 L 7.50 3.46 0.00 1.13 0.13 0.53 -1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 25 F 8.20 4.40 0.00 3.07 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 26 Q 7.97 4.09 0.00 2.35 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.98 0.00 0.00 0.00 0.00 0.00 2.42 2.51 0.00 27 A 7.85 4.21 1.56 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 0.00 0.00 28 Y 8.52 4.97 0.00 3.50 3.39 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 29 E 8.11 4.47 0.00 2.34 2.24 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 2.65 2.38 0.00 30 R 8.14 4.41 0.00 1.91 1.97 0.00 3.26 0.00 0.00 3.18 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.57 0.00 31 Q 7.74 4.22 0.00 2.07 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.04 6.85 0.00 0.00 0.00 0.00 0.00 2.17 2.37 0.00 32 K 8.36 4.20 0.00 1.44 0.74 0.00 1.03 0.00 0.00 0.97 0.00 0.00 2.70 0.00 0.00 2.65 0.00 0.00 0.00 0.00 1.04 1.20 7.81 33 N 7.69 4.92 0.00 2.59 2.67 0.00 0.00 6.92 7.94 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 34 P 0.00 4.24 0.00 1.89 1.47 0.00 3.39 0.00 0.00 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.45 0.00 35 S 8.19 4.47 0.00 4.06 4.05 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 0.00 0.00 0.00 36 K 8.50 3.95 0.00 1.79 1.91 0.00 1.71 0.00 0.00 1.83 0.00 0.00 2.93 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.54 1.49 7.81 37 E 8.09 4.01 0.00 2.04 1.99 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 2.40 2.46 0.00 38 E 7.97 3.93 0.00 2.02 1.91 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 2.25 2.32 0.00 39 R 8.04 3.90 0.00 2.26 2.01 0.00 3.29 0.00 0.00 3.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.80 0.00 40 E 8.09 4.07 0.00 2.20 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.51 0.00 41 T 7.64 3.92 4.41 0.00 0.00 0.00 0.00 0.00 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 42 L 7.97 4.09 0.00 1.94 1.77 0.93 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 43 V 7.77 3.61 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 1.06 0.00 0.00 1.06 0.00 0.00 44 E 7.83 3.89 0.00 2.04 2.19 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 2.33 2.54 0.00 45 E 8.44 4.04 0.00 2.17 2.01 0.00 0.00 0.00 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 2.52 0.00 46 C 7.75 4.29 0.00 3.22 3.12 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 47 N 8.23 4.32 0.00 2.89 2.89 0.00 0.00 6.70 7.22 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 48 R 8.10 3.81 0.00 1.97 2.01 0.00 3.32 0.00 0.00 3.18 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.66 0.00 49 A 7.50 3.96 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 50 E 8.43 4.08 0.00 2.28 1.99 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 2.43 2.51 0.00 51 C 8.54 4.12 0.00 3.12 3.16 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 52 I 7.89 3.95 1.87 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 1.30 0.53 0.97 0.00 0.00 53 Q 7.93 4.28 0.00 2.34 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 7.03 0.00 0.00 0.00 0.00 0.00 2.45 2.46 0.00 54 R 8.32 4.26 0.00 1.98 1.94 0.00 3.29 0.00 0.00 3.20 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.56 0.00 55 G 7.48 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 56 V 7.60 4.41 2.24 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 0.84 0.00 0.00 0.99 0.00 0.00 57 S 8.41 4.41 0.00 3.90 3.70 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 58 P 0.00 4.24 0.00 2.08 2.15 0.00 3.74 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.13 0.00 59 S 7.79 4.23 0.00 3.93 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 60 Q 7.88 4.34 0.00 2.12 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.87 0.00 0.00 0.00 0.00 0.00 2.32 2.43 0.00 61 A 7.63 4.14 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.06 4.22 0.00 2.07 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.83 0.00 0.00 0.00 0.00 0.00 2.42 2.30 0.00 63 G 7.93 3.69 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 0.00 0.00 0.00 64 L 8.09 3.94 0.00 1.64 1.77 0.99 0.87 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 65 G 7.65 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 0.00 0.00 0.00 66 S 8.80 4.27 0.00 3.90 4.02 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 67 N 7.52 4.51 0.00 2.65 2.52 0.00 0.00 6.92 7.73 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 68 L 7.91 4.31 0.00 1.72 1.73 0.95 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 69 V 8.62 3.89 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 1.12 0.00 0.00 1.08 0.00 0.00 70 T 8.00 4.15 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 1.19 0.00 0.00 71 E 8.70 4.20 0.00 2.34 2.31 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 2.38 2.45 0.00 72 V 7.77 3.69 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 1.12 0.00 0.00 0.90 0.00 0.00 73 R 7.99 4.22 0.00 1.94 1.83 0.00 2.21 0.00 0.00 2.61 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.32 0.00 74 V 8.03 3.82 2.41 0.00 0.00 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 1.12 0.00 0.00 75 Y 8.42 4.19 0.00 3.23 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 76 N 9.10 4.39 0.00 2.98 3.01 0.00 0.00 6.76 7.27 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 77 W 8.56 4.02 0.00 3.30 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 78 F 8.29 4.10 0.00 3.32 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 79 A 8.00 3.89 1.22 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 0.00 0.00 0.00 0.00 0.00 0.00 80 N 8.58 4.25 0.00 2.86 2.61 0.00 0.00 6.95 7.66 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 81 R 7.62 3.68 0.00 1.27 1.36 0.00 2.56 0.00 0.00 2.80 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.59 0.00 82 R 8.31 4.15 0.00 2.11 1.96 0.00 3.17 0.00 0.00 3.37 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 2.00 0.00 83 K 8.04 3.81 0.00 1.98 1.85 0.00 1.63 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.49 7.81 84 E 7.61 4.01 0.00 1.92 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 2.29 2.37 0.00 85 E 7.80 3.89 0.00 1.99 1.80 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 2.06 2.18 0.00 86 A 7.79 4.35 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 87 F 7.98 5.43 0.00 2.96 2.92 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 0.00 0.00 0.00 0.00 88 R 8.20 4.46 0.00 1.86 1.78 0.00 3.27 0.00 0.00 3.14 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.44 0.00 89 H 8.59 3.88 0.00 2.88 2.69 0.00 5.95 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *90 K 7.78 4.13 0.00 1.56 1.61 0.00 1.66 0.00 0.00 1.74 0.00 0.00 3.03 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.50 7.81 * Residues marked with a * may have inaccurate shift predictions.