NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 81 I 4.3145 7.8785 120.4670 60.4278 37.6962 173.7964 82 A 5.0999 8.6975 128.6776 48.3634 21.6730 173.9053 83 L 4.8687 9.3440 123.6776 53.7817 46.4250 172.9099 84 Y 4.8606 9.6531 124.8597 57.0836 39.7459 174.5024 85 I 4.8442 8.9912 125.7561 59.8792 40.0734 174.9126 86 G 4.2176 9.1353 117.0538 45.1777 0.0000 172.7088 87 N 4.5313 8.8240 118.0766 54.4130 37.5471 174.6428 88 L 4.3682 7.9544 115.7112 53.3230 43.0617 176.8593 89 T 3.8055 7.4225 111.8955 60.4155 69.3330 175.8622 90 W 4.3656 8.0425 119.3326 58.1030 28.4115 176.7160 91 W 4.6439 6.5243 114.3953 56.3098 27.6275 175.7553 92 T 3.9798 7.1980 116.9896 63.4381 67.9052 175.5693 93 T 4.2611 8.3545 118.2036 60.3404 71.6462 175.3582 94 D 4.6948 8.5035 120.8611 56.7293 39.2663 178.3718 95 E 3.9720 8.2181 119.3969 59.4877 29.4541 178.7495 96 D 4.4338 8.1120 118.7579 57.4782 40.7766 178.8447 97 L 4.1371 7.9252 120.2750 58.0844 42.1451 178.9456 98 T 3.8172 8.1357 115.8727 66.7563 68.4218 176.4216 99 E 4.0191 8.3292 120.1615 59.3782 29.2609 179.1763 100 A 4.0060 7.4319 118.4138 55.2046 18.6822 179.6130 101 V 3.6815 7.6203 116.4036 66.3789 31.4867 177.8979 102 H 4.4982 8.0206 116.6304 58.7046 28.5314 177.8539 103 S 4.4519 7.8615 120.0732 62.4946 62.4549 181.5397 104 L 4.3667 7.6612 120.3510 55.8817 42.1509 177.4165 105 G 3.8499 9.0975 108.6696 46.7066 0.0000 176.1934 106 V 4.2839 7.4003 116.6219 59.7143 33.6558 177.8466 107 N 5.2427 8.5102 127.3951 51.4483 38.5294 172.9792 108 D 4.9288 7.8636 117.5581 53.8189 39.7611 176.2373 109 I 4.1186 7.8403 118.9293 61.2369 36.1483 177.8179 110 L 4.5031 8.5996 131.2733 55.9832 40.6902 174.9682 111 E 4.7869 7.7284 114.7318 55.0791 34.7019 175.3646 112 I 4.6888 8.3270 123.8443 58.9401 39.3213 174.9026 113 K 4.4081 8.7467 128.9280 54.4629 34.2555 175.1692 114 F 4.5769 8.8440 126.4407 57.2359 40.3401 175.2895 115 F 4.5867 8.9489 121.6884 56.1699 39.9942 174.7993 116 E 5.1275 8.5347 121.4416 53.9353 32.9465 175.1479 117 N 4.4098 9.2987 123.8717 54.5146 39.3403 176.9182 118 R 3.9649 8.8329 124.8565 59.0582 30.1480 174.5750 119 A 4.2199 8.6083 120.6892 54.7204 18.3475 177.9754 120 N 4.7566 8.4600 109.2639 52.1407 39.1104 175.4574 121 G 3.9008 8.2604 106.9872 44.7585 0.0000 173.2429 122 Q 4.1255 8.4135 122.2979 55.5167 30.2161 175.3239 123 S 4.4744 8.6576 121.0662 58.6529 62.5018 174.2478 124 K 4.0353 8.9124 126.9390 57.8538 32.4802 177.4780 125 G 4.0586 7.9528 107.3172 45.7968 0.0000 172.6684 126 F 5.5333 7.4322 114.0302 55.6438 41.6407 172.7690 127 A 5.1463 9.2735 120.9932 50.5551 23.4368 174.4530 128 L 4.8800 8.8040 120.9127 53.2454 45.0012 175.1975 129 V 4.6959 8.8375 126.6406 60.9763 34.2349 174.4846 130 G 4.0660 9.1297 115.9662 45.3947 0.0000 172.1714 131 V 4.4934 8.6286 131.4258 63.3995 32.8202 176.5668 *133 S 4.2966 8.6849 116.5589 58.1828 63.9019 172.8959 134 E 4.1779 8.5725 120.3215 61.1835 29.4270 180.2759 135 A 4.2698 8.0681 123.0004 56.0044 18.0318 180.3646 136 S 4.2812 8.1660 118.7888 63.3657 62.5356 179.4383 137 S 4.4572 7.7317 121.5863 64.4072 62.1820 182.1302 138 K 4.2137 7.9806 127.8645 59.1990 31.3193 180.7604 139 K 4.2122 7.9801 122.7894 60.4133 31.9256 179.6557 140 L 4.0291 7.6213 121.3221 59.4449 40.5942 180.6026 141 M 4.3112 7.8610 116.1171 57.6573 32.2310 177.0569 142 D 4.5505 7.3907 115.8479 55.9573 41.7420 176.9994 143 L 4.5328 7.9213 119.2609 55.4566 43.4538 178.1386 144 L 3.9576 7.5548 120.4357 57.7225 41.9569 176.9817 145 P 4.5075 0.0000 0.0000 64.3934 31.2724 176.8593 146 K 4.2958 7.4778 117.8342 56.6304 32.0738 177.2381 147 R 4.5201 7.9481 117.9694 53.9429 31.5176 179.4340 148 E 4.4366 8.5487 122.1564 54.9636 30.9901 175.9221 149 L 4.7583 8.6838 120.7040 54.2774 44.2937 176.6858 150 H 4.3136 9.6806 121.7180 57.0427 26.2055 175.5499 151 G 4.0028 8.6691 103.2238 45.8439 0.0000 173.9014 152 Q 4.5113 7.7305 117.1977 53.7175 32.4749 174.0933 153 N 4.9101 8.6283 119.6711 51.8006 39.5271 173.5520 154 P 4.7023 0.0000 0.0000 62.5669 32.8054 175.7823 155 V 4.3857 8.2950 121.0231 61.2291 34.1192 174.4569 156 V 4.9536 8.4164 127.2788 61.8741 33.8601 174.7477 157 T 4.8333 8.6474 121.7225 61.3551 73.2418 171.7943 158 P 4.7049 0.0000 0.0000 63.0087 32.5842 177.1521 159 S 4.2150 8.4667 115.5590 58.5028 62.2260 174.9631 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 81 I 7.88 4.31 1.87 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 1.28 0.64 0.91 0.00 0.00 82 A 8.70 5.10 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 83 L 9.34 4.87 0.00 1.75 1.49 0.94 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 84 Y 9.65 4.86 0.00 2.95 2.83 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 85 I 8.99 4.84 1.83 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.86 0.90 0.00 0.00 86 G 9.14 4.22 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 0.00 87 N 8.82 4.53 0.00 2.83 2.98 0.00 0.00 6.85 7.78 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 88 L 7.95 4.37 0.00 1.87 1.55 1.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 89 T 7.42 3.81 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 0.48 0.00 0.00 90 W 8.04 4.37 0.00 3.56 3.41 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 0.00 91 W 6.52 4.64 0.00 3.21 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 92 T 7.20 3.98 4.25 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 1.24 0.00 0.00 93 T 8.35 4.26 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 1.22 0.00 0.00 94 D 8.50 4.69 0.00 3.10 3.27 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 0.00 0.00 0.00 0.00 95 E 8.22 3.97 0.00 2.07 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 2.43 2.44 0.00 96 D 8.11 4.43 0.00 3.01 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 L 7.93 4.14 0.00 1.95 1.84 0.91 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 98 T 8.14 3.82 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 1.27 0.00 0.00 99 E 8.33 4.02 0.00 2.05 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 2.37 2.49 0.00 100 A 7.43 4.01 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 0.00 101 V 7.62 3.68 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 1.01 0.00 0.00 0.91 0.00 0.00 102 H 8.02 4.50 0.00 3.33 3.33 0.00 5.72 0.00 0.00 0.00 0.00 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 S 7.86 4.45 0.00 3.73 3.77 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 0.00 104 L 7.66 4.37 0.00 1.81 1.76 0.91 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 105 G 9.10 3.85 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 0.00 0.00 0.00 106 V 7.40 4.28 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 0.78 0.00 0.00 0.93 0.00 0.00 107 N 8.51 5.24 0.00 2.72 2.70 0.00 0.00 6.68 8.06 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 0.00 108 D 7.86 4.93 0.00 2.71 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 0.00 109 I 7.84 4.12 1.87 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 1.27 0.70 0.91 0.00 0.00 110 L 8.60 4.50 0.00 1.38 1.50 0.92 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 111 E 7.73 4.79 0.00 1.60 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 1.91 0.00 112 I 8.33 4.69 1.84 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 1.14 1.00 0.55 0.00 0.00 113 K 8.75 4.41 0.00 1.65 1.42 0.00 1.41 0.00 0.00 1.45 0.00 0.00 2.36 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.03 1.23 7.81 114 F 8.84 4.58 0.00 2.91 2.90 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 0.00 115 F 8.95 4.59 0.00 2.48 2.71 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 0.00 0.00 0.00 116 E 8.53 5.13 0.00 1.89 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.24 0.00 117 N 9.30 4.41 0.00 2.73 2.91 0.00 0.00 7.43 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 R 8.83 3.96 0.00 1.87 1.83 0.00 3.32 0.00 0.00 3.23 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.19 0.00 119 A 8.61 4.22 1.27 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 0.00 0.00 0.00 0.00 0.00 0.00 120 N 8.46 4.76 0.00 2.71 2.85 0.00 0.00 6.25 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 G 8.26 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 0.00 122 Q 8.41 4.13 0.00 2.02 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.94 0.00 0.00 0.00 0.00 0.00 2.29 2.01 0.00 123 S 8.66 4.47 0.00 3.86 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 K 8.91 4.04 0.00 1.39 1.57 0.00 1.70 0.00 0.00 1.73 0.00 0.00 2.95 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.46 1.35 7.81 125 G 7.95 4.06 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 0.00 0.00 0.00 126 F 7.43 5.53 0.00 3.07 3.07 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 0.00 127 A 9.27 5.15 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.80 4.88 0.00 1.33 1.41 1.09 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 129 V 8.84 4.70 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 0.86 0.00 0.00 0.81 0.00 0.00 130 G 9.13 4.07 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 0.00 131 V 8.63 4.49 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 0.79 0.00 0.00 0.96 0.00 0.00 *133 S 8.68 4.30 0.00 3.72 3.77 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 0.00 134 E 8.57 4.18 0.00 1.97 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 2.31 1.94 0.00 135 A 8.07 4.27 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 0.00 136 S 8.17 4.28 0.00 3.75 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 0.00 137 S 7.73 4.46 0.00 3.77 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 0.00 138 K 7.98 4.21 0.00 1.77 1.85 0.00 1.79 0.00 0.00 1.57 0.00 0.00 2.81 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.37 1.32 7.81 139 K 7.98 4.21 0.00 1.96 1.98 0.00 1.60 0.00 0.00 1.68 0.00 0.00 2.98 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.46 7.81 140 L 7.62 4.03 0.00 1.73 1.66 0.92 0.82 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 0.00 141 M 7.86 4.31 0.00 2.04 2.12 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.53 0.00 142 D 7.39 4.55 0.00 2.93 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 0.00 143 L 7.92 4.53 0.00 1.98 1.60 0.92 0.39 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 0.00 144 L 7.55 3.96 0.00 1.82 1.76 0.91 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 145 P 0.00 4.51 0.00 2.05 2.23 0.00 3.71 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 2.02 2.17 0.00 146 K 7.48 4.30 0.00 1.93 1.82 0.00 1.64 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.42 1.37 7.81 147 R 7.95 4.52 0.00 1.78 1.68 0.00 3.26 0.00 0.00 3.27 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.40 0.00 148 E 8.55 4.44 0.00 2.25 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 0.00 2.35 2.32 0.00 149 L 8.68 4.76 0.00 1.59 1.55 0.92 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 150 H 9.68 4.31 0.00 3.06 3.46 0.00 5.77 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 G 8.67 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 0.00 152 Q 7.73 4.51 0.00 2.15 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.81 6.89 0.00 0.00 0.00 0.00 0.00 2.25 2.26 0.00 153 N 8.63 4.91 0.00 2.70 2.75 0.00 0.00 7.05 8.02 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 0.00 154 P 0.00 4.70 0.00 1.93 1.98 0.00 3.60 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.07 0.00 155 V 8.30 4.39 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 0.92 0.00 0.00 0.92 0.00 0.00 156 V 8.42 4.95 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 0.88 0.00 0.00 0.93 0.00 0.00 157 T 8.65 4.83 4.22 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 1.09 0.00 0.00 158 P 0.00 4.70 0.00 2.03 2.04 0.00 3.73 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.94 0.00 159 S 8.47 4.22 0.00 3.65 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.