============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 18 0.840 124.060 85.647 125.410 -99.200 -91.000 HIS 23 0.900 131.381 81.598 130.280 -99.200 -91.000 TYR 30 0.840 149.125 74.859 139.077 -99.200 -91.000 PHE 45 1.000 145.609 65.422 148.176 -99.200 -91.000 PHE 71 1.000 145.063 65.799 158.874 -99.200 -91.000 PHE 80 1.000 139.175 59.868 157.619 -99.200 -91.000 HIS 89 0.900 134.647 69.026 153.818 -99.200 -91.000 PHE 90 1.000 141.104 64.764 156.047 -99.200 -91.000 TYR 91 0.840 141.776 74.283 161.687 -99.200 -91.000 PHE 93 1.000 146.746 76.742 162.890 -99.200 -91.000 TYR 104 0.840 138.472 60.692 151.513 -99.200 -91.000 HIS 130 0.900 126.013 74.230 144.865 -99.200 -91.000 PHE 141 1.000 141.394 64.836 137.816 -99.200 -91.000 PHE 150 1.000 141.414 67.581 132.854 -99.200 -91.000 PHE 152 1.000 130.832 63.176 131.827 -99.200 -91.000 PHE 153 1.000 136.656 66.752 137.729 -99.200 -91.000 PHE 158 1.000 134.355 74.437 133.978 -99.200 -91.000 TYR 159 0.840 124.086 71.598 133.065 -99.200 -91.000 TYR 161 0.840 130.795 76.272 141.795 -99.200 -91.000 PHE 167 1.000 112.882 82.492 134.145 -99.200 -91.000 TYR 170 0.840 128.485 80.689 141.199 -99.200 -91.000 HIS 173 0.900 142.129 82.734 141.604 -99.200 -91.000 TYR 177 0.840 148.876 70.863 142.236 -99.200 -91.000 TYR 184 0.840 145.219 64.645 131.185 -99.200 -91.000 TYR 194 0.840 132.392 69.961 123.353 -99.200 -91.000 TYR 195 0.840 129.260 76.291 131.892 -99.200 -91.000 PHE 196 1.000 126.879 80.234 127.227 -99.200 -91.000 TYR 199 0.840 123.533 77.831 132.777 -99.200 -91.000 TYR 200 0.840 121.941 79.795 123.910 -99.200 -91.000 TYR 211 0.840 109.724 85.209 131.780 -99.200 -91.000 TYR 232 0.840 120.574 86.993 111.322 -99.200 -91.000 TYR 248 0.840 106.656 75.716 111.136 -99.200 -91.000 TYR 257 0.840 103.200 83.810 122.095 -99.200 -91.000 PHE 261 1.000 112.486 76.126 108.947 -99.200 -91.000 HIS 263 0.900 118.762 77.996 106.470 -99.200 -91.000 TYR 266 0.840 131.478 77.114 111.028 -99.200 -91.000 PHE 285 1.000 102.113 74.305 127.577 -99.200 -91.000 TYR 290 0.840 89.932 71.955 119.686 -99.200 -91.000 PHE 305 1.000 110.249 67.473 127.751 -99.200 -91.000 TYR 318 0.840 129.048 79.108 122.934 -99.200 -91.000 HIS 331 0.900 122.720 75.069 105.322 -99.200 -91.000 PHE 332 1.000 124.455 75.163 113.472 -99.200 -91.000 TYR 346 0.840 96.973 70.149 114.391 -99.200 -91.000 TYR 379 0.840 114.276 75.709 104.711 -99.200 -91.000 TYR 387 0.840 126.799 62.369 106.676 -99.200 -91.000 TYR 400 0.840 106.039 53.539 129.977 -99.200 -91.000 TYR 406 0.840 122.477 53.866 127.830 -99.200 -91.000 PHE 410 1.000 113.930 55.131 116.799 -99.200 -91.000 TRP 432 1.040 120.626 50.058 122.524 -99.200 -91.000 TRP6 432 1.020 122.657 49.283 123.524 -99.200 -91.000 TRP 433 1.040 120.458 51.502 114.909 -99.200 -91.000 TRP6 433 1.020 121.657 49.869 113.657 -99.200 -91.000 TYR 440 0.840 105.951 47.543 114.105 -99.200 -91.000 TYR 448 0.840 87.981 59.039 103.028 -99.200 -91.000 PHE 468 1.000 104.250 61.777 109.343 -99.200 -91.000 PHE 472 1.000 106.383 63.830 105.355 -99.200 -91.000 TRP 478 1.040 116.116 61.424 109.007 -99.200 -91.000 TRP6 478 1.020 114.824 59.473 109.420 -99.200 -91.000 HIS 480 0.900 113.531 60.884 115.403 -99.200 -91.000 TRP 488 1.040 112.591 68.116 134.024 -99.200 -91.000 TRP6 488 1.020 112.785 70.433 133.550 -99.200 -91.000 PHE 490 1.000 111.214 63.422 134.243 -99.200 -91.000 PHE 498 1.000 121.135 63.020 125.600 -99.200 -91.000 PHE 506 1.000 127.020 63.928 112.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kqxH1 SER 86 HA 0.04 -0.02 0.15 -0.75 4.49 3.91 3kqxH1 SER 86 HB2 0.04 -0.06 0.03 -0.04 3.95 3.92 3kqxH1 SER 86 HB3 0.04 0.01 -0.08 -0.04 3.93 3.86 3kqxH1 GLU 87 H 0.04 0.07 0.06 -0.55 8.60 8.22 3kqxH1 GLU 87 HA 0.03 0.06 0.54 -0.75 4.29 4.17 3kqxH1 VAL 88 H 0.04 0.15 0.17 -0.55 8.24 8.05 3kqxH1 VAL 88 HA 0.10 0.16 0.89 -0.75 4.13 4.52 3kqxH1 VAL 88 HB 0.07 -0.15 0.04 -0.04 2.12 2.03 3kqxH1 VAL 88 HG13 0.03 -0.01 0.06 -0.04 0.97 1.01 3kqxH1 VAL 88 HG23 0.09 0.02 -0.06 -0.04 0.95 0.96 3kqxH1 PRO 89 HA 0.02 0.02 0.44 -0.51 4.44 4.41 3kqxH1 PRO 89 HB2 -0.09 -0.01 -0.11 -0.04 2.28 2.03 3kqxH1 PRO 89 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 3kqxH1 PRO 89 HG2 -0.07 -0.04 0.02 -0.04 2.03 1.89 3kqxH1 PRO 89 HG3 0.01 0.08 0.15 -0.04 2.03 2.23 3kqxH1 PRO 89 HD2 0.29 -0.04 0.24 -0.04 3.68 4.13 3kqxH1 PRO 89 HD3 0.11 0.30 0.28 -0.04 3.65 4.30 3kqxH1 GLN 90 H -0.00 0.18 0.17 -0.55 8.47 8.27 3kqxH1 GLN 90 HA 0.02 0.15 0.76 -0.75 4.36 4.54 3kqxH1 GLN 90 HB2 -0.00 -0.08 -0.06 -0.04 2.15 1.97 3kqxH1 GLN 90 HB3 -0.01 0.10 -0.09 -0.04 2.02 1.97 3kqxH1 GLN 90 HG2 0.00 0.13 -0.18 -0.04 2.40 2.31 3kqxH1 GLN 90 HG3 0.02 0.12 -0.32 -0.04 2.39 2.17 3kqxH1 GLN 90 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 3kqxH1 GLN 90 HE22 -0.02 0.54 0.01 -0.04 7.69 8.18 3kqxH1 VAL 91 H -0.02 0.11 0.16 -0.55 8.24 7.93 3kqxH1 VAL 91 HA -0.04 0.19 0.87 -0.75 4.13 4.40 3kqxH1 VAL 91 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 3kqxH1 VAL 91 HG13 -0.03 -0.00 0.00 -0.04 0.97 0.89 3kqxH1 VAL 91 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.86 3kqxH1 VAL 92 H -0.02 0.11 0.17 -0.55 8.24 7.95 3kqxH1 VAL 92 HA -0.01 0.26 0.79 -0.75 4.13 4.41 3kqxH1 VAL 92 HB -0.01 -0.06 0.12 -0.04 2.12 2.12 3kqxH1 VAL 92 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 3kqxH1 VAL 92 HG23 -0.02 -0.03 -0.03 -0.04 0.95 0.82 3kqxH1 SER 93 H -0.01 0.17 0.13 -0.55 8.46 8.20 3kqxH1 SER 93 HA -0.01 0.17 0.21 -0.75 4.49 4.11 3kqxH1 SER 93 HB2 -0.00 0.07 0.09 -0.04 3.95 4.07 3kqxH1 SER 93 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 3kqxH1 LEU 94 H -0.01 -0.08 -0.41 -0.55 8.37 7.31 3kqxH1 LEU 94 HA -0.01 0.17 0.53 -0.75 4.35 4.28 3kqxH1 LEU 94 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 3kqxH1 LEU 94 HB3 -0.01 0.05 0.08 -0.04 1.64 1.71 3kqxH1 LEU 94 HG -0.01 -0.12 -0.01 -0.04 1.64 1.46 3kqxH1 LEU 94 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 3kqxH1 LEU 94 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.76 3kqxH1 ASP 95 H -0.03 0.37 -0.24 -0.55 8.40 7.94 3kqxH1 ASP 95 HA -0.10 0.05 0.61 -0.75 4.63 4.45 3kqxH1 ASP 95 HB2 -0.02 0.05 0.19 -0.04 2.71 2.88 3kqxH1 ASP 95 HB3 -0.03 0.20 0.08 -0.04 2.70 2.91 3kqxH1 PRO 96 HA -0.09 0.04 0.50 -0.51 4.44 4.38 3kqxH1 PRO 96 HB2 -0.36 0.09 0.03 -0.04 2.28 2.00 3kqxH1 PRO 96 HB3 -0.36 0.02 0.13 -0.04 2.02 1.77 3kqxH1 PRO 96 HG2 -0.82 0.09 -0.22 -0.04 2.03 1.04 3kqxH1 PRO 96 HG3 -1.48 -0.00 0.02 -0.04 2.03 0.52 3kqxH1 PRO 96 HD2 -0.24 -0.00 0.20 -0.04 3.68 3.60 3kqxH1 PRO 96 HD3 -0.25 0.24 0.27 -0.04 3.65 3.86 3kqxH1 THR 97 H -0.01 0.06 0.17 -0.55 8.28 7.96 3kqxH1 THR 97 HA 0.00 0.26 0.93 -0.75 4.39 4.83 3kqxH1 THR 97 HB 0.02 -0.07 0.20 -0.04 4.32 4.42 3kqxH1 THR 97 HG23 0.01 0.06 -0.12 -0.04 1.22 1.13 3kqxH1 SER 98 H 0.05 0.16 0.11 -0.55 8.46 8.23 3kqxH1 SER 98 HA 0.04 0.07 0.22 -0.75 4.49 4.07 3kqxH1 SER 98 HB2 0.06 0.02 0.07 -0.04 3.95 4.06 3kqxH1 SER 98 HB3 0.04 0.11 0.04 -0.04 3.93 4.08 3kqxH1 ILE 99 H 0.06 0.14 0.06 -0.55 8.25 7.96 3kqxH1 ILE 99 HA 0.20 0.14 0.54 -0.75 4.18 4.31 3kqxH1 ILE 99 HB 0.02 -0.05 0.00 -0.04 1.89 1.82 3kqxH1 ILE 99 HG12 0.08 0.04 -0.43 -0.04 1.49 1.14 3kqxH1 ILE 99 HG13 0.05 -0.07 -0.16 -0.04 1.21 0.99 3kqxH1 ILE 99 HG23 -0.00 0.03 -0.24 -0.04 0.93 0.68 3kqxH1 ILE 99 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.65 3kqxH1 PRO 100 HA -0.02 0.06 0.64 -0.51 4.44 4.60 3kqxH1 PRO 100 HB2 -0.22 -0.01 -0.01 -0.04 2.28 2.00 3kqxH1 PRO 100 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 3kqxH1 PRO 100 HG2 -0.61 -0.02 0.09 -0.04 2.03 1.45 3kqxH1 PRO 100 HG3 -0.44 0.08 0.06 -0.04 2.03 1.69 3kqxH1 PRO 100 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 3kqxH1 PRO 100 HD3 0.23 0.23 0.21 -0.04 3.65 4.29 3kqxH1 ILE 101 H -0.04 0.22 0.13 -0.55 8.25 8.01 3kqxH1 ILE 101 HA -0.17 0.15 0.77 -0.75 4.18 4.18 3kqxH1 ILE 101 HB -0.11 -0.02 0.04 -0.04 1.89 1.76 3kqxH1 ILE 101 HG12 -0.18 0.04 -0.23 -0.04 1.49 1.08 3kqxH1 ILE 101 HG13 -0.06 0.09 -0.62 -0.04 1.21 0.59 3kqxH1 ILE 101 HG23 -0.56 -0.01 -0.26 -0.04 0.93 0.06 3kqxH1 ILE 101 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.79 3kqxH1 GLU 102 H -0.08 0.18 0.03 -0.55 8.60 8.19 3kqxH1 GLU 102 HA 0.00 0.15 0.93 -0.75 4.29 4.62 3kqxH1 GLU 102 HB2 0.00 -0.00 -0.00 -0.04 2.09 2.05 3kqxH1 GLU 102 HB3 0.12 0.00 0.07 -0.04 1.99 2.14 3kqxH1 GLU 102 HG2 0.06 -0.05 -0.58 -0.04 2.34 1.73 3kqxH1 GLU 102 HG3 0.02 0.01 -0.06 -0.04 2.34 2.27 3kqxH1 TYR 103 H 0.19 0.14 0.03 -0.55 8.29 8.10 3kqxH1 TYR 103 HA -0.03 0.25 1.01 -0.75 4.56 5.05 3kqxH1 TYR 103 HB2 -0.13 -0.04 0.08 -0.04 3.06 2.93 3kqxH1 TYR 103 HB3 -0.31 0.03 -0.02 -0.04 2.98 2.64 3kqxH1 TYR 103 HD2 -0.03 0.01 -0.03 -0.04 7.15 7.06 3kqxH1 TYR 103 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 3kqxH1 ASN 104 H -0.01 0.08 0.04 -0.55 8.53 8.10 3kqxH1 ASN 104 HA -0.38 0.17 0.89 -0.75 4.76 4.68 3kqxH1 ASN 104 HB2 -0.17 0.02 0.05 -0.04 2.88 2.73 3kqxH1 ASN 104 HB3 -0.08 -0.04 0.14 -0.04 2.79 2.77 3kqxH1 ASN 104 HD21 -0.05 0.03 -0.21 -0.04 7.03 6.76 3kqxH1 ASN 104 HD22 -0.18 -0.01 -0.05 -0.04 7.74 7.46 3kqxH1 THR 105 H 0.28 0.18 0.03 -0.55 8.28 8.23 3kqxH1 THR 105 HA -0.04 0.19 0.48 -0.75 4.39 4.26 3kqxH1 THR 105 HB -0.12 0.05 0.05 -0.04 4.32 4.26 3kqxH1 THR 105 HG23 0.22 0.06 -0.21 -0.04 1.22 1.25 3kqxH1 PRO 106 HA -0.24 0.10 0.41 -0.51 4.44 4.19 3kqxH1 PRO 106 HB2 -1.39 0.04 -0.01 -0.04 2.28 0.89 3kqxH1 PRO 106 HB3 -0.64 0.12 0.07 -0.04 2.02 1.53 3kqxH1 PRO 106 HG2 -0.89 0.08 0.10 -0.04 2.03 1.28 3kqxH1 PRO 106 HG3 -0.33 0.07 0.09 -0.04 2.03 1.82 3kqxH1 PRO 106 HD2 -0.31 0.09 0.21 -0.04 3.68 3.63 3kqxH1 PRO 106 HD3 -0.18 0.17 0.17 -0.04 3.65 3.77 3kqxH1 ILE 107 H -0.42 0.11 -0.23 -0.55 8.25 7.16 3kqxH1 ILE 107 HA -0.40 0.10 0.37 -0.75 4.18 3.50 3kqxH1 ILE 107 HB -0.55 -0.04 -0.03 -0.04 1.89 1.23 3kqxH1 ILE 107 HG12 -0.43 -0.06 0.02 -0.04 1.49 0.98 3kqxH1 ILE 107 HG13 -0.75 0.11 0.01 -0.04 1.21 0.53 3kqxH1 ILE 107 HG23 -1.37 0.00 -0.12 -0.04 0.93 -0.60 3kqxH1 ILE 107 HD13 -0.25 0.00 -0.06 -0.04 0.88 0.53 3kqxH1 HIS 108 H -0.12 0.17 -0.32 -0.55 8.41 7.59 3kqxH1 HIS 108 HA -0.18 0.05 0.40 -0.75 4.63 4.15 3kqxH1 HIS 108 HB2 -0.12 0.14 0.04 -0.04 3.26 3.28 3kqxH1 HIS 108 HB3 -0.10 -0.01 0.03 -0.04 3.20 3.07 3kqxH1 HIS 108 HD2 -0.04 -0.00 0.01 -0.04 6.97 6.88 3kqxH1 HIS 108 HE1 -0.21 0.04 0.06 -0.04 7.75 7.60 3kqxH1 ASP 109 H -0.13 0.38 -0.48 -0.55 8.40 7.62 3kqxH1 ASP 109 HA -0.06 0.03 0.59 -0.75 4.63 4.44 3kqxH1 ASP 109 HB2 -0.12 0.22 0.10 -0.04 2.71 2.87 3kqxH1 ASP 109 HB3 -0.08 -0.07 0.06 -0.04 2.70 2.56 3kqxH1 ILE 110 H -0.17 0.30 -0.24 -0.55 8.25 7.59 3kqxH1 ILE 110 HA -0.11 0.10 0.27 -0.75 4.18 3.68 3kqxH1 ILE 110 HB -0.15 0.04 0.02 -0.04 1.89 1.76 3kqxH1 ILE 110 HG12 -0.00 0.22 -0.21 -0.04 1.49 1.45 3kqxH1 ILE 110 HG13 -0.14 0.09 0.03 -0.04 1.21 1.15 3kqxH1 ILE 110 HG23 0.03 -0.07 -0.48 -0.04 0.93 0.37 3kqxH1 ILE 110 HD13 0.05 -0.05 -0.10 -0.04 0.88 0.74 3kqxH1 LYS 111 H -0.15 0.77 0.40 -0.55 8.42 8.88 3kqxH1 LYS 111 HA -0.01 0.09 0.79 -0.75 4.32 4.44 3kqxH1 LYS 111 HB2 0.09 -0.04 0.27 -0.04 1.87 2.14 3kqxH1 LYS 111 HB3 0.08 -0.08 0.05 -0.04 1.79 1.80 3kqxH1 LYS 111 HG2 -0.02 0.04 0.02 -0.04 1.46 1.45 3kqxH1 LYS 111 HG3 -0.11 0.21 0.15 -0.04 1.46 1.67 3kqxH1 VAL 112 H 0.02 0.20 0.14 -0.55 8.24 8.05 3kqxH1 VAL 112 HA 0.05 0.41 1.07 -0.75 4.13 4.90 3kqxH1 VAL 112 HB 0.06 -0.05 0.10 -0.04 2.12 2.20 3kqxH1 VAL 112 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.79 3kqxH1 VAL 112 HG23 0.13 0.05 -0.18 -0.04 0.95 0.90 3kqxH1 GLN 113 H -0.05 0.58 0.36 -0.55 8.47 8.81 3kqxH1 GLN 113 HA -0.18 0.14 0.93 -0.75 4.36 4.49 3kqxH1 GLN 113 HB2 -0.29 -0.04 0.12 -0.04 2.15 1.90 3kqxH1 GLN 113 HB3 -0.76 -0.02 -0.04 -0.04 2.02 1.16 3kqxH1 GLN 113 HG2 -0.01 0.02 -0.37 -0.04 2.40 2.00 3kqxH1 GLN 113 HG3 0.07 -0.01 -0.10 -0.04 2.39 2.32 3kqxH1 GLN 113 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 3kqxH1 GLN 113 HE22 -0.07 0.11 0.09 -0.04 7.69 7.77 3kqxH1 VAL 114 H -0.28 0.20 0.15 -0.55 8.24 7.77 3kqxH1 VAL 114 HA -0.30 0.28 1.11 -0.75 4.13 4.47 3kqxH1 VAL 114 HB -0.11 -0.05 0.10 -0.04 2.12 2.02 3kqxH1 VAL 114 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.70 3kqxH1 VAL 114 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 3kqxH1 TYR 115 H -0.31 0.84 0.39 -0.55 8.29 8.66 3kqxH1 TYR 115 HA -0.11 0.13 0.94 -0.75 4.56 4.76 3kqxH1 TYR 115 HB2 -0.85 -0.03 -0.03 -0.04 3.06 2.11 3kqxH1 TYR 115 HB3 -0.21 0.08 0.01 -0.04 2.98 2.82 3kqxH1 TYR 115 HD2 -0.62 0.00 -0.13 -0.04 7.15 6.36 3kqxH1 TYR 115 HE2 -0.11 0.01 -0.08 -0.04 6.85 6.63 3kqxH1 ASP 116 H 0.11 0.17 0.20 -0.55 8.40 8.32 3kqxH1 ASP 116 HA 0.07 0.19 0.91 -0.75 4.63 5.04 3kqxH1 ASP 116 HB2 0.05 -0.04 0.22 -0.04 2.71 2.90 3kqxH1 ASP 116 HB3 0.07 0.26 0.21 -0.04 2.70 3.20 3kqxH1 ILE 117 H 0.12 0.39 0.10 -0.55 8.25 8.31 3kqxH1 ILE 117 HA 0.27 0.13 0.28 -0.75 4.18 4.11 3kqxH1 ILE 117 HB 0.15 -0.01 -0.24 -0.04 1.89 1.74 3kqxH1 ILE 117 HG12 0.08 -0.06 -0.09 -0.04 1.49 1.38 3kqxH1 ILE 117 HG13 0.11 0.03 -0.06 -0.04 1.21 1.25 3kqxH1 ILE 117 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 3kqxH1 ILE 117 HD13 0.13 0.02 -0.15 -0.04 0.88 0.84 3kqxH1 LYS 118 H 0.07 -0.02 -0.13 -0.55 8.42 7.79 3kqxH1 LYS 118 HA 0.05 0.05 0.60 -0.75 4.32 4.26 3kqxH1 LYS 118 HB2 0.04 0.00 0.08 -0.04 1.87 1.96 3kqxH1 LYS 118 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 3kqxH1 LYS 118 HG2 0.03 0.06 0.05 -0.04 1.46 1.56 3kqxH1 LYS 118 HG3 0.04 -0.14 0.11 -0.04 1.46 1.43 3kqxH1 LYS 118 HD2 0.02 0.06 0.03 -0.04 1.69 1.76 3kqxH1 LYS 118 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 3kqxH1 LYS 118 HE2 0.03 0.01 0.07 -0.04 2.99 3.06 3kqxH1 LYS 118 HE3 0.02 0.06 0.05 -0.04 2.99 3.08 3kqxH1 GLY 119 H 0.04 0.11 0.04 -0.55 8.43 8.07 3kqxH1 GLY 119 HA2 0.04 -0.05 0.34 -0.51 4.01 3.83 3kqxH1 GLY 119 HA3 0.07 0.27 0.67 -0.51 4.01 4.51 3kqxH1 GLY 120 H 0.06 0.41 -0.10 -0.55 8.43 8.26 3kqxH1 GLY 120 HA2 -0.01 0.12 0.34 -0.51 4.01 3.95 3kqxH1 GLY 120 HA3 -0.00 0.02 0.42 -0.51 4.01 3.94 3kqxH1 CYS 121 H -0.10 0.31 0.19 -0.55 8.50 8.36 3kqxH1 CYS 121 HA -0.71 0.18 0.77 -0.75 4.58 4.07 3kqxH1 CYS 121 HB2 -0.15 -0.08 0.04 -0.04 2.97 2.73 3kqxH1 CYS 121 HB3 -0.53 0.13 -0.12 -0.04 2.97 2.42 3kqxH1 ASN 122 H -0.01 0.21 0.06 -0.55 8.53 8.24 3kqxH1 ASN 122 HA -0.03 0.04 0.71 -0.75 4.76 4.73 3kqxH1 ASN 122 HB2 0.01 0.05 0.02 -0.04 2.88 2.91 3kqxH1 ASN 122 HB3 -0.01 -0.03 -0.05 -0.04 2.79 2.66 3kqxH1 ASN 122 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.93 3kqxH1 ASN 122 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.61 3kqxH1 VAL 123 H -0.01 0.01 -0.05 -0.55 8.24 7.65 3kqxH1 VAL 123 HA -0.01 0.29 0.77 -0.75 4.13 4.42 3kqxH1 VAL 123 HB -0.01 -0.18 0.07 -0.04 2.12 1.95 3kqxH1 VAL 123 HG13 -0.01 0.06 -0.17 -0.04 0.97 0.80 3kqxH1 VAL 123 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 3kqxH1 GLU 124 H -0.01 -0.04 0.04 -0.55 8.60 8.04 3kqxH1 GLU 124 HA -0.00 -0.02 0.30 -0.75 4.29 3.81 3kqxH1 GLU 125 H 0.00 0.03 0.16 -0.55 8.60 8.25 3kqxH1 GLU 125 HA 0.01 -0.03 0.28 -0.75 4.29 3.80 3kqxH1 GLU 125 HB2 0.01 0.06 0.03 -0.04 2.09 2.14 3kqxH1 GLU 125 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 3kqxH1 GLU 125 HG2 -0.01 -0.07 0.08 -0.04 2.34 2.30 3kqxH1 GLU 125 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 3kqxH1 GLY 126 H 0.02 0.01 0.18 -0.55 8.43 8.09 3kqxH1 GLY 126 HA2 0.02 -0.07 0.44 -0.51 4.01 3.89 3kqxH1 GLY 126 HA3 0.03 0.11 0.33 -0.51 4.01 3.97 3kqxH1 LEU 127 H 0.02 0.48 0.30 -0.55 8.37 8.62 3kqxH1 LEU 127 HA 0.01 0.28 0.94 -0.75 4.35 4.83 3kqxH1 LEU 127 HB2 0.01 0.02 -0.06 -0.04 1.64 1.57 3kqxH1 LEU 127 HB3 -0.00 -0.03 0.13 -0.04 1.64 1.70 3kqxH1 LEU 127 HG -0.02 -0.05 -0.35 -0.04 1.64 1.17 3kqxH1 LEU 127 HD13 0.05 0.00 -0.22 -0.04 0.93 0.73 3kqxH1 LEU 127 HD23 0.02 0.01 -0.15 -0.04 0.89 0.74 3kqxH1 THR 128 H -0.00 0.55 0.30 -0.55 8.28 8.58 3kqxH1 THR 128 HA -0.06 0.23 1.13 -0.75 4.39 4.94 3kqxH1 THR 128 HB -0.03 -0.08 0.16 -0.04 4.32 4.33 3kqxH1 THR 128 HG23 -0.29 -0.03 -0.19 -0.04 1.22 0.67 3kqxH1 ILE 129 H -0.11 0.94 0.39 -0.55 8.25 8.92 3kqxH1 ILE 129 HA -0.03 0.32 1.04 -0.75 4.18 4.76 3kqxH1 ILE 129 HB -0.08 0.01 0.06 -0.04 1.89 1.83 3kqxH1 ILE 129 HG12 -0.07 -0.01 -0.32 -0.04 1.49 1.05 3kqxH1 ILE 129 HG13 -0.11 0.04 -0.18 -0.04 1.21 0.92 3kqxH1 ILE 129 HG23 -0.07 -0.03 -0.33 -0.04 0.93 0.45 3kqxH1 ILE 129 HD13 -0.13 0.03 -0.29 -0.04 0.88 0.45 3kqxH1 PHE 130 H 0.25 0.67 0.45 -0.55 8.34 9.15 3kqxH1 PHE 130 HA -0.01 0.12 0.94 -0.75 4.62 4.91 3kqxH1 PHE 130 HB2 0.10 0.05 0.18 -0.04 3.15 3.44 3kqxH1 PHE 130 HB3 0.03 -0.02 -0.04 -0.04 3.06 2.99 3kqxH1 PHE 130 HD2 0.04 0.10 -0.01 -0.04 7.28 7.37 3kqxH1 PHE 130 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 3kqxH1 PHE 130 HZ -0.05 -0.03 -0.16 -0.04 7.32 7.03 3kqxH1 LEU 131 H -0.04 0.58 0.30 -0.55 8.37 8.66 3kqxH1 LEU 131 HA 0.01 0.26 0.87 -0.75 4.35 4.73 3kqxH1 LEU 131 HB2 -0.28 -0.18 0.28 -0.04 1.64 1.43 3kqxH1 LEU 131 HB3 -0.18 0.03 0.02 -0.04 1.64 1.46 3kqxH1 LEU 131 HG -0.37 0.02 -0.11 -0.04 1.64 1.14 3kqxH1 LEU 131 HD13 -1.13 -0.01 -0.08 -0.04 0.93 -0.34 3kqxH1 LEU 131 HD23 -0.11 0.02 -0.13 -0.04 0.89 0.63 3kqxH1 VAL 132 H 0.11 0.54 0.19 -0.55 8.24 8.53 3kqxH1 VAL 132 HA 0.03 0.15 0.94 -0.75 4.13 4.50 3kqxH1 VAL 132 HB -0.04 0.15 0.00 -0.04 2.12 2.18 3kqxH1 VAL 132 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.68 3kqxH1 VAL 132 HG23 -0.09 0.00 -0.11 -0.04 0.95 0.71 3kqxH1 ASN 133 H 0.02 0.20 0.15 -0.55 8.53 8.36 3kqxH1 ASN 133 HA 0.03 0.14 0.77 -0.75 4.76 4.94 3kqxH1 ASN 133 HB2 0.03 0.13 -0.07 -0.04 2.88 2.93 3kqxH1 ASN 133 HB3 0.03 -0.06 -0.10 -0.04 2.79 2.62 3kqxH1 ASN 133 HD21 0.04 -0.07 0.11 -0.04 7.03 7.06 3kqxH1 ASN 133 HD22 0.04 0.13 0.03 -0.04 7.74 7.90 3kqxH1 ASN 134 H 0.02 0.53 0.06 -0.55 8.53 8.59 3kqxH1 ASN 134 HA 0.00 0.10 0.32 -0.75 4.76 4.42 3kqxH1 ASN 134 HB2 -0.01 0.24 -0.04 -0.04 2.88 3.02 3kqxH1 ASN 134 HB3 0.00 -0.10 0.09 -0.04 2.79 2.74 3kqxH1 ASN 134 HD21 -0.01 -0.10 0.01 -0.04 7.03 6.89 3kqxH1 ASN 134 HD22 -0.02 0.51 -0.01 -0.04 7.74 8.18 3kqxH1 PRO 135 HA 0.02 0.07 -0.01 -0.51 4.44 4.01 3kqxH1 PRO 135 HB2 0.02 0.00 -0.07 -0.04 2.28 2.19 3kqxH1 PRO 135 HB3 0.02 -0.04 -0.30 -0.04 2.02 1.66 3kqxH1 PRO 135 HG2 0.01 0.03 0.03 -0.04 2.03 2.07 3kqxH1 PRO 135 HG3 0.02 0.02 0.00 -0.04 2.03 2.04 3kqxH1 PRO 135 HD2 0.01 0.13 0.03 -0.04 3.68 3.80 3kqxH1 PRO 135 HD3 0.02 0.12 -0.05 -0.04 3.65 3.70 3kqxH1 GLY 136 H 0.02 0.53 0.20 -0.55 8.43 8.63 3kqxH1 GLY 136 HA2 0.01 -0.03 0.44 -0.51 4.01 3.92 3kqxH1 GLY 136 HA3 0.01 0.10 0.68 -0.51 4.01 4.29 3kqxH1 LYS 137 H 0.01 0.39 -0.38 -0.55 8.42 7.89 3kqxH1 LYS 137 HA 0.01 -0.05 0.39 -0.75 4.32 3.91 3kqxH1 GLU 138 H 0.01 0.10 0.18 -0.55 8.60 8.35 3kqxH1 GLU 138 HA 0.01 0.04 0.31 -0.75 4.29 3.90 3kqxH1 ASN 139 H 0.01 0.11 -0.12 -0.55 8.53 7.99 3kqxH1 ASN 139 HA 0.03 0.11 0.68 -0.75 4.76 4.83 3kqxH1 ASN 139 HB2 0.02 -0.01 0.13 -0.04 2.88 2.98 3kqxH1 ASN 139 HB3 0.04 -0.01 0.15 -0.04 2.79 2.92 3kqxH1 ASN 139 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 3kqxH1 ASN 139 HD22 0.04 -0.03 0.04 -0.04 7.74 7.74 3kqxH1 GLY 140 H 0.02 0.45 -0.20 -0.55 8.43 8.16 3kqxH1 GLY 140 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 3kqxH1 GLY 140 HA3 0.00 0.09 0.26 -0.51 4.01 3.85 3kqxH1 PRO 141 HA -0.01 0.40 0.74 -0.51 4.44 5.07 3kqxH1 PRO 141 HB2 -0.04 0.07 -0.01 -0.04 2.28 2.27 3kqxH1 PRO 141 HB3 -0.03 0.14 0.19 -0.04 2.02 2.29 3kqxH1 PRO 141 HG2 -0.03 -0.02 -0.03 -0.04 2.03 1.91 3kqxH1 PRO 141 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.00 3kqxH1 PRO 141 HD2 -0.01 -0.00 0.18 -0.04 3.68 3.81 3kqxH1 PRO 141 HD3 -0.01 0.10 0.12 -0.04 3.65 3.82 3kqxH1 VAL 142 H -0.03 0.53 0.11 -0.55 8.24 8.30 3kqxH1 VAL 142 HA -0.12 0.10 0.66 -0.75 4.13 4.02 3kqxH1 VAL 142 HB -0.35 -0.06 -0.15 -0.04 2.12 1.52 3kqxH1 VAL 142 HG13 -0.52 0.02 -0.40 -0.04 0.97 0.03 3kqxH1 VAL 142 HG23 -0.12 0.06 -0.13 -0.04 0.95 0.72 3kqxH1 LYS 143 H -0.08 0.31 0.05 -0.55 8.42 8.15 3kqxH1 LYS 143 HA -0.08 0.11 0.58 -0.75 4.32 4.18 3kqxH1 ILE 144 H -0.12 0.25 -0.02 -0.55 8.25 7.81 3kqxH1 ILE 144 HA -0.15 0.06 0.77 -0.75 4.18 4.10 3kqxH1 ILE 144 HB -0.24 0.15 0.11 -0.04 1.89 1.86 3kqxH1 ILE 144 HG12 -0.57 -0.03 -0.09 -0.04 1.49 0.76 3kqxH1 ILE 144 HG13 -0.23 -0.06 -0.32 -0.04 1.21 0.57 3kqxH1 ILE 144 HG23 -0.57 -0.00 -0.15 -0.04 0.93 0.16 3kqxH1 ILE 144 HD13 -0.24 0.04 -0.09 -0.04 0.88 0.54 3kqxH1 SER 145 H -0.04 0.16 0.13 -0.55 8.46 8.17 3kqxH1 SER 145 HA -0.03 0.15 0.52 -0.75 4.49 4.37 3kqxH1 SER 145 HB2 0.01 -0.03 0.03 -0.04 3.95 3.91 3kqxH1 SER 145 HB3 -0.00 0.06 0.03 -0.04 3.93 3.97 3kqxH1 SER 146 H 0.02 0.01 -0.10 -0.55 8.46 7.83 3kqxH1 SER 146 HA 0.04 -0.02 0.20 -0.75 4.49 3.97 3kqxH1 SER 146 HB2 0.24 -0.03 -0.03 -0.04 3.95 4.09 3kqxH1 SER 146 HB3 0.12 0.15 -0.16 -0.04 3.93 3.99 3kqxH1 LYS 147 H 0.02 0.07 0.16 -0.55 8.42 8.12 3kqxH1 LYS 147 HA 0.00 0.13 0.60 -0.75 4.32 4.30 3kqxH1 VAL 148 H -0.00 0.25 0.13 -0.55 8.24 8.07 3kqxH1 VAL 148 HA -0.01 0.06 0.91 -0.75 4.13 4.34 3kqxH1 VAL 148 HB 0.01 0.02 0.07 -0.04 2.12 2.18 3kqxH1 VAL 148 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.74 3kqxH1 VAL 148 HG23 0.11 0.06 -0.28 -0.04 0.95 0.81 3kqxH1 ASN 149 H -0.03 0.62 0.07 -0.55 8.53 8.64 3kqxH1 ASN 149 HA -0.00 0.08 0.28 -0.75 4.76 4.36 3kqxH1 ASN 149 HB2 -0.02 0.03 -0.04 -0.04 2.88 2.81 3kqxH1 ASN 149 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.84 3kqxH1 ASN 149 HD21 0.01 0.62 0.02 -0.04 7.03 7.64 3kqxH1 ASN 149 HD22 -0.01 -0.09 -0.24 -0.04 7.74 7.36 3kqxH1 ASP 150 H 0.00 0.70 -0.50 -0.55 8.40 8.06 3kqxH1 ASP 150 HA 0.00 0.10 0.65 -0.75 4.63 4.62 3kqxH1 ASP 150 HB2 0.00 0.10 -0.15 -0.04 2.71 2.62 3kqxH1 ASP 150 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.63 3kqxH1 LYS 151 H 0.01 0.16 0.15 -0.55 8.42 8.17 3kqxH1 LYS 151 HA 0.01 0.18 0.47 -0.75 4.32 4.22 3kqxH1 GLN 152 H 0.02 0.02 0.02 -0.55 8.47 7.97 3kqxH1 GLN 152 HA 0.03 0.14 0.42 -0.75 4.36 4.20 3kqxH1 GLN 152 HB2 0.02 -0.29 0.08 -0.04 2.15 1.92 3kqxH1 GLN 152 HB3 0.04 0.27 0.02 -0.04 2.02 2.31 3kqxH1 GLN 152 HG2 0.02 -0.14 -0.05 -0.04 2.40 2.19 3kqxH1 GLN 152 HG3 0.04 0.22 -0.39 -0.04 2.39 2.22 3kqxH1 GLN 152 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 3kqxH1 GLN 152 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3kqxH1 VAL 153 H 0.01 -0.05 -0.24 -0.55 8.24 7.41 3kqxH1 VAL 153 HA 0.02 0.13 0.24 -0.75 4.13 3.77 3kqxH1 SER 154 H 0.02 0.35 -0.30 -0.55 8.46 7.98 3kqxH1 SER 154 HA -0.00 0.06 0.50 -0.75 4.49 4.30 3kqxH1 SER 154 HB2 0.00 0.07 0.20 -0.04 3.95 4.19 3kqxH1 SER 154 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.84 3kqxH1 GLU 155 H 0.03 0.44 -0.15 -0.55 8.60 8.37 3kqxH1 GLU 155 HA -0.01 0.00 0.46 -0.75 4.29 3.99 3kqxH1 PHE 156 H 0.14 0.33 -0.26 -0.55 8.34 8.00 3kqxH1 PHE 156 HA -0.07 0.04 0.48 -0.75 4.62 4.32 3kqxH1 PHE 156 HB2 -0.06 -0.03 0.05 -0.04 3.15 3.07 3kqxH1 PHE 156 HB3 -0.08 0.09 0.06 -0.04 3.06 3.09 3kqxH1 PHE 156 HD2 -0.18 0.01 -0.28 -0.04 7.28 6.79 3kqxH1 PHE 156 HE2 -0.84 0.02 -0.06 -0.04 7.38 6.45 3kqxH1 PHE 156 HZ -0.13 0.01 -0.01 -0.04 7.32 7.15 3kqxH1 LEU 157 H 0.08 0.36 -0.24 -0.55 8.37 8.03 3kqxH1 LEU 157 HA -0.04 0.13 0.46 -0.75 4.35 4.14 3kqxH1 LEU 157 HB2 -0.06 0.03 0.06 -0.04 1.64 1.63 3kqxH1 LEU 157 HB3 -0.16 -0.08 0.09 -0.04 1.64 1.46 3kqxH1 LEU 157 HG 0.06 0.23 -0.02 -0.04 1.64 1.87 3kqxH1 LEU 157 HD13 -0.18 -0.04 -0.12 -0.04 0.93 0.56 3kqxH1 LEU 157 HD23 0.10 -0.01 -0.20 -0.04 0.89 0.74 3kqxH1 LYS 158 H -0.09 0.24 -0.75 -0.55 8.42 7.26 3kqxH1 LYS 158 HA -0.07 0.03 0.45 -0.75 4.32 3.98 3kqxH1 ASP 159 H -0.07 0.16 0.18 -0.55 8.40 8.12 3kqxH1 ASP 159 HA -0.07 0.16 0.45 -0.75 4.63 4.42 3kqxH1 ASP 159 HB2 -0.05 -0.07 0.11 -0.04 2.71 2.66 3kqxH1 ASP 159 HB3 -0.05 0.05 -0.02 -0.04 2.70 2.63 3kqxH1 GLU 160 H -0.07 0.04 -0.24 -0.55 8.60 7.79 3kqxH1 GLU 160 HA -0.07 0.05 0.41 -0.75 4.29 3.93 3kqxH1 ASN 161 H -0.14 0.15 -0.13 -0.55 8.53 7.87 3kqxH1 ASN 161 HA -0.17 -0.00 0.37 -0.75 4.76 4.21 3kqxH1 ASN 161 HB2 -0.33 0.25 0.06 -0.04 2.88 2.82 3kqxH1 ASN 161 HB3 -0.40 -0.06 0.11 -0.04 2.79 2.39 3kqxH1 ASN 161 HD21 -0.17 0.08 0.17 -0.04 7.03 7.07 3kqxH1 ASN 161 HD22 -0.23 0.11 -0.00 -0.04 7.74 7.57 3kqxH1 MET 162 H -0.10 0.33 -0.36 -0.55 8.47 7.80 3kqxH1 MET 162 HA 0.15 0.05 0.44 -0.75 4.52 4.41 3kqxH1 MET 162 HB2 -0.06 -0.02 -0.04 -0.04 2.15 1.99 3kqxH1 MET 162 HB3 -0.02 0.10 -0.03 -0.04 2.03 2.04 3kqxH1 MET 162 HG2 -0.10 0.09 -0.31 -0.04 2.63 2.27 3kqxH1 MET 162 HG3 -0.09 -0.07 -0.19 -0.04 2.56 2.17 3kqxH1 MET 162 HE3 -0.26 -0.01 -0.26 -0.04 2.10 1.52 3kqxH1 GLU 163 H -0.09 0.44 -0.13 -0.55 8.60 8.28 3kqxH1 GLU 163 HA -0.05 0.03 0.44 -0.75 4.29 3.96 3kqxH1 LYS 164 H -0.24 0.19 -0.31 -0.55 8.42 7.50 3kqxH1 LYS 164 HA -0.18 0.03 0.37 -0.75 4.32 3.78 3kqxH1 LYS 164 HB2 -0.36 -0.05 0.10 -0.04 1.87 1.52 3kqxH1 LYS 164 HB3 -0.26 -0.04 0.08 -0.04 1.79 1.53 3kqxH1 LYS 164 HG2 -0.51 0.26 0.07 -0.04 1.46 1.25 3kqxH1 LYS 164 HG3 -1.80 0.00 -0.12 -0.04 1.46 -0.49 3kqxH1 LYS 164 HD2 -0.56 -0.04 -0.02 -0.04 1.69 1.03 3kqxH1 LYS 164 HD3 -0.28 -0.07 0.02 -0.04 1.68 1.32 3kqxH1 LYS 164 HE2 -0.19 0.03 0.08 -0.04 2.99 2.87 3kqxH1 LYS 164 HE3 -0.09 0.04 0.05 -0.04 2.99 2.95 3kqxH1 PHE 165 H -0.11 0.39 -0.41 -0.55 8.34 7.65 3kqxH1 PHE 165 HA 0.09 0.10 0.84 -0.75 4.62 4.90 3kqxH1 PHE 165 HB2 0.01 0.05 0.01 -0.04 3.15 3.18 3kqxH1 PHE 165 HB3 0.30 -0.02 0.04 -0.04 3.06 3.34 3kqxH1 PHE 165 HD2 0.16 0.03 -0.01 -0.04 7.28 7.42 3kqxH1 PHE 165 HE2 0.15 0.02 -0.03 -0.04 7.38 7.48 3kqxH1 PHE 165 HZ 0.31 -0.01 -0.01 -0.04 7.32 7.56 3kqxH1 ASN 166 H 0.27 0.10 0.14 -0.55 8.53 8.49 3kqxH1 ASN 166 HA 0.05 0.36 0.97 -0.75 4.76 5.38 3kqxH1 ASN 166 HB2 0.05 0.05 -0.03 -0.04 2.88 2.91 3kqxH1 ASN 166 HB3 0.06 0.08 -0.15 -0.04 2.79 2.74 3kqxH1 ASN 166 HD21 0.09 -0.03 0.00 -0.04 7.03 7.05 3kqxH1 ASN 166 HD22 0.08 0.10 -0.03 -0.04 7.74 7.86 3kqxH1 VAL 167 H 0.05 0.32 -0.07 -0.55 8.24 8.00 3kqxH1 VAL 167 HA 0.13 0.19 0.47 -0.75 4.13 4.17 3kqxH1 VAL 167 HB 0.04 -0.13 0.11 -0.04 2.12 2.10 3kqxH1 VAL 167 HG13 -0.03 0.07 -0.52 -0.04 0.97 0.45 3kqxH1 VAL 167 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 3kqxH1 LYS 168 H 0.09 0.11 -0.26 -0.55 8.42 7.80 3kqxH1 LYS 168 HA 0.05 -0.03 0.31 -0.75 4.32 3.90 3kqxH1 LEU 169 H 0.04 -0.01 0.15 -0.55 8.37 8.01 3kqxH1 LEU 169 HA 0.05 0.17 0.13 -0.75 4.35 3.94 3kqxH1 LEU 169 HB2 0.04 -0.08 0.01 -0.04 1.64 1.56 3kqxH1 LEU 169 HB3 0.04 -0.05 0.11 -0.04 1.64 1.70 3kqxH1 LEU 169 HG 0.04 0.11 -0.31 -0.04 1.64 1.43 3kqxH1 LEU 169 HD13 0.05 0.07 -0.04 -0.04 0.93 0.97 3kqxH1 LEU 169 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 3kqxH1 GLY 170 H 0.03 0.57 0.23 -0.55 8.43 8.71 3kqxH1 GLY 170 HA2 -0.00 0.03 0.35 -0.51 4.01 3.88 3kqxH1 GLY 170 HA3 0.01 0.08 0.74 -0.51 4.01 4.34 3kqxH1 THR 171 H 0.03 0.51 -0.19 -0.55 8.28 8.08 3kqxH1 THR 171 HA -0.04 0.01 0.41 -0.75 4.39 4.01 3kqxH1 THR 171 HB 0.10 -0.00 0.03 -0.04 4.32 4.40 3kqxH1 THR 171 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 3kqxH1 SER 172 H -0.18 0.21 0.28 -0.55 8.46 8.22 3kqxH1 SER 172 HA -0.74 0.18 0.56 -0.75 4.49 3.74 3kqxH1 SER 172 HB2 -0.43 0.05 0.21 -0.04 3.95 3.73 3kqxH1 SER 172 HB3 -0.25 0.11 0.03 -0.04 3.93 3.77 3kqxH1 LYS 173 H -0.92 0.39 0.37 -0.55 8.42 7.70 3kqxH1 LYS 173 HA -0.41 0.17 0.84 -0.75 4.32 4.16 3kqxH1 LYS 173 HB2 -0.77 -0.05 -0.03 -0.04 1.87 0.99 3kqxH1 LYS 173 HB3 -0.97 0.04 -0.05 -0.04 1.79 0.77 3kqxH1 LYS 173 HG2 -0.70 0.00 0.01 -0.04 1.46 0.73 3kqxH1 LYS 173 HG3 -0.23 0.01 0.18 -0.04 1.46 1.38 3kqxH1 LYS 173 HD2 -0.30 -0.03 -0.55 -0.04 1.69 0.77 3kqxH1 LYS 173 HD3 0.07 -0.05 -0.07 -0.04 1.68 1.59 3kqxH1 LYS 173 HE2 0.20 -0.03 0.04 -0.04 2.99 3.15 3kqxH1 LYS 173 HE3 -0.01 0.01 0.12 -0.04 2.99 3.08 3kqxH1 HIS 174 H -0.33 0.22 0.23 -0.55 8.41 7.98 3kqxH1 HIS 174 HA -0.45 0.22 1.04 -0.75 4.63 4.69 3kqxH1 HIS 174 HB2 -0.16 -0.04 0.09 -0.04 3.26 3.11 3kqxH1 HIS 174 HB3 -0.13 0.03 -0.04 -0.04 3.20 3.02 3kqxH1 HIS 174 HD2 -0.12 0.00 -0.07 -0.04 6.97 6.73 3kqxH1 HIS 174 HE1 -0.12 0.02 -0.10 -0.04 7.75 7.52 3kqxH1 PHE 175 H -0.06 0.70 0.44 -0.55 8.34 8.87 3kqxH1 PHE 175 HA 0.09 0.14 1.02 -0.75 4.62 5.11 3kqxH1 PHE 175 HB2 -0.21 -0.05 -0.01 -0.04 3.15 2.84 3kqxH1 PHE 175 HB3 -0.48 0.00 -0.05 -0.04 3.06 2.50 3kqxH1 PHE 175 HD2 0.17 0.01 -0.21 -0.04 7.28 7.21 3kqxH1 PHE 175 HE2 -0.03 -0.01 -0.16 -0.04 7.38 7.15 3kqxH1 PHE 175 HZ -0.22 0.01 -0.14 -0.04 7.32 6.93 3kqxH1 TYR 176 H 0.23 0.23 0.22 -0.55 8.29 8.41 3kqxH1 TYR 176 HA -0.10 0.32 1.04 -0.75 4.56 5.07 3kqxH1 TYR 176 HB2 -0.05 0.04 0.00 -0.04 3.06 3.02 3kqxH1 TYR 176 HB3 0.00 -0.03 0.13 -0.04 2.98 3.04 3kqxH1 TYR 176 HD2 -0.08 0.03 -0.06 -0.04 7.15 6.99 3kqxH1 TYR 176 HE2 -0.14 -0.02 -0.06 -0.04 6.85 6.59 3kqxH1 MET 177 H -0.60 0.48 0.31 -0.55 8.47 8.12 3kqxH1 MET 177 HA -0.44 0.09 0.47 -0.75 4.52 3.88 3kqxH1 MET 177 HB2 -0.14 0.02 0.03 -0.04 2.15 2.02 3kqxH1 MET 177 HB3 -0.39 0.12 -0.12 -0.04 2.03 1.60 3kqxH1 MET 177 HG2 -0.31 0.05 -0.16 -0.04 2.63 2.18 3kqxH1 MET 177 HG3 -0.18 -0.07 -0.40 -0.04 2.56 1.86 3kqxH1 MET 177 HE3 -0.83 0.04 -0.31 -0.04 2.10 0.96 3kqxH1 PHE 178 H -0.01 0.17 0.10 -0.55 8.34 8.05 3kqxH1 PHE 178 HA -0.16 0.27 0.64 -0.75 4.62 4.62 3kqxH1 PHE 178 HB2 -0.06 -0.02 0.06 -0.04 3.15 3.08 3kqxH1 PHE 178 HB3 -0.05 -0.01 -0.18 -0.04 3.06 2.77 3kqxH1 PHE 178 HD2 -0.05 -0.05 -0.39 -0.04 7.28 6.75 3kqxH1 PHE 178 HE2 0.07 0.00 -0.01 -0.04 7.38 7.40 3kqxH1 PHE 178 HZ 0.12 0.01 -0.03 -0.04 7.32 7.38 3kqxH1 ASN 179 H 0.06 0.73 0.15 -0.55 8.53 8.92 3kqxH1 ASN 179 HA 0.01 0.11 0.71 -0.75 4.76 4.84 3kqxH1 ASN 179 HB2 0.00 -0.20 0.24 -0.04 2.88 2.89 3kqxH1 ASN 179 HB3 -0.02 0.14 0.06 -0.04 2.79 2.93 3kqxH1 ASN 179 HD21 0.01 0.08 0.03 -0.04 7.03 7.11 3kqxH1 ASN 179 HD22 -0.00 -0.13 0.08 -0.04 7.74 7.64 3kqxH1 ASP 180 H 0.01 0.10 0.21 -0.55 8.40 8.18 3kqxH1 ASP 180 HA 0.02 0.15 0.54 -0.75 4.63 4.59 3kqxH1 ASP 180 HB2 0.01 0.01 0.21 -0.04 2.71 2.90 3kqxH1 ASP 180 HB3 0.01 0.14 0.08 -0.04 2.70 2.89 3kqxH1 ASN 181 H 0.02 -0.01 -0.19 -0.55 8.53 7.81 3kqxH1 ASN 181 HA 0.01 0.19 0.51 -0.75 4.76 4.72 3kqxH1 ASN 181 HB2 0.02 -0.10 0.08 -0.04 2.88 2.84 3kqxH1 ASN 181 HB3 0.03 0.08 0.03 -0.04 2.79 2.89 3kqxH1 ASN 181 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 3kqxH1 ASN 181 HD22 0.01 -0.08 0.03 -0.04 7.74 7.66 3kqxH1 LYS 182 H 0.04 0.38 -0.73 -0.55 8.42 7.55 3kqxH1 LYS 182 HA 0.01 0.06 0.19 -0.75 4.32 3.84 3kqxH1 ASN 183 H 0.10 -0.14 -0.38 -0.55 8.53 7.56 3kqxH1 ASN 183 HA 0.24 0.25 0.92 -0.75 4.76 5.41 3kqxH1 ASN 183 HB2 0.05 -0.18 -0.00 -0.04 2.88 2.71 3kqxH1 ASN 183 HB3 0.05 0.18 -0.05 -0.04 2.79 2.93 3kqxH1 ASN 183 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 3kqxH1 ASN 183 HD22 0.10 0.03 0.01 -0.04 7.74 7.84 3kqxH1 SER 184 H 0.09 0.16 0.15 -0.55 8.46 8.32 3kqxH1 SER 184 HA -0.69 0.27 0.67 -0.75 4.49 3.99 3kqxH1 SER 184 HB2 -0.44 0.06 0.04 -0.04 3.95 3.57 3kqxH1 SER 184 HB3 -0.75 -0.03 0.07 -0.04 3.93 3.18 3kqxH1 VAL 185 H -0.35 0.60 0.44 -0.55 8.24 8.38 3kqxH1 VAL 185 HA -0.06 0.24 0.80 -0.75 4.13 4.35 3kqxH1 VAL 185 HB -0.05 0.15 -0.02 -0.04 2.12 2.16 3kqxH1 VAL 185 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 3kqxH1 VAL 185 HG23 -0.11 -0.04 -0.15 -0.04 0.95 0.60 3kqxH1 ALA 186 H -0.02 0.40 0.17 -0.55 8.40 8.40 3kqxH1 ALA 186 HA 0.01 0.28 1.17 -0.75 4.34 5.05 3kqxH1 ALA 186 HB3 0.02 0.07 0.14 -0.04 1.41 1.61 3kqxH1 VAL 187 H 0.05 0.57 0.38 -0.55 8.24 8.68 3kqxH1 VAL 187 HA 0.06 0.19 0.97 -0.75 4.13 4.60 3kqxH1 VAL 187 HB 0.12 -0.04 -0.05 -0.04 2.12 2.11 3kqxH1 VAL 187 HG13 0.36 0.01 -0.04 -0.04 0.97 1.26 3kqxH1 VAL 187 HG23 0.03 -0.03 -0.29 -0.04 0.95 0.62 3kqxH1 GLY 188 H 0.09 0.73 0.46 -0.55 8.43 9.17 3kqxH1 GLY 188 HA2 -0.27 -0.01 0.22 -0.51 4.01 3.45 3kqxH1 GLY 188 HA3 -0.39 0.28 0.74 -0.51 4.01 4.13 3kqxH1 TYR 189 H -0.44 0.34 0.35 -0.55 8.29 7.99 3kqxH1 TYR 189 HA 0.03 0.05 0.98 -0.75 4.56 4.86 3kqxH1 TYR 189 HB2 0.06 0.16 0.12 -0.04 3.06 3.37 3kqxH1 TYR 189 HB3 0.11 -0.07 -0.16 -0.04 2.98 2.83 3kqxH1 TYR 189 HD2 -0.01 -0.00 -0.41 -0.04 7.15 6.69 3kqxH1 TYR 189 HE2 -0.20 0.03 -0.14 -0.04 6.85 6.50 3kqxH1 VAL 190 H 0.11 0.50 0.28 -0.55 8.24 8.58 3kqxH1 VAL 190 HA -0.20 0.36 1.01 -0.75 4.13 4.55 3kqxH1 VAL 190 HB -0.03 -0.13 0.07 -0.04 2.12 1.98 3kqxH1 VAL 190 HG13 -0.03 0.07 -0.08 -0.04 0.97 0.89 3kqxH1 VAL 190 HG23 -0.12 -0.01 -0.16 -0.04 0.95 0.62 3kqxH1 GLY 191 H 0.06 0.62 0.06 -0.55 8.43 8.63 3kqxH1 GLY 191 HA2 0.20 0.13 0.58 -0.51 4.01 4.41 3kqxH1 GLY 191 HA3 0.18 0.04 0.17 -0.51 4.01 3.89 3kqxH1 CYS 192 H 0.07 0.72 0.34 -0.55 8.50 9.08 3kqxH1 CYS 192 HA 0.04 0.11 0.84 -0.75 4.58 4.83 3kqxH1 CYS 192 HB2 0.03 0.02 -0.26 -0.04 2.97 2.72 3kqxH1 CYS 192 HB3 0.04 -0.10 0.05 -0.04 2.97 2.93 3kqxH1 GLY 193 H 0.05 0.54 0.02 -0.55 8.43 8.49 3kqxH1 GLY 193 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 3kqxH1 GLY 193 HA3 0.04 -0.03 0.57 -0.51 4.01 4.08 3kqxH1 SER 194 H 0.03 0.04 0.17 -0.55 8.46 8.15 3kqxH1 SER 194 HA 0.02 0.18 0.42 -0.75 4.49 4.36 3kqxH1 SER 194 HB2 0.02 -0.06 0.00 -0.04 3.95 3.88 3kqxH1 SER 194 HB3 0.02 -0.09 -0.05 -0.04 3.93 3.77 3kqxH1 VAL 195 H 0.03 0.12 0.07 -0.55 8.24 7.91 3kqxH1 VAL 195 HA 0.03 0.16 0.87 -0.75 4.13 4.43 3kqxH1 VAL 195 HB 0.04 0.03 -0.09 -0.04 2.12 2.06 3kqxH1 VAL 195 HG13 0.03 -0.08 0.02 -0.04 0.97 0.90 3kqxH1 VAL 195 HG23 0.03 0.00 -0.01 -0.04 0.95 0.93 3kqxH1 ALA 196 H 0.03 0.13 0.09 -0.55 8.40 8.11 3kqxH1 ALA 196 HA 0.03 0.18 0.64 -0.75 4.34 4.44 3kqxH1 ALA 196 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3kqxH1 ASP 197 H 0.03 0.04 -0.09 -0.55 8.40 7.84 3kqxH1 ASP 197 HA 0.05 0.26 0.95 -0.75 4.63 5.13 3kqxH1 LEU 198 H 0.06 0.24 -0.05 -0.55 8.37 8.07 3kqxH1 LEU 198 HA 0.05 -0.02 0.38 -0.75 4.35 4.01 3kqxH1 SER 199 H 0.05 0.05 0.16 -0.55 8.46 8.18 3kqxH1 SER 199 HA 0.03 0.22 0.71 -0.75 4.49 4.69 3kqxH1 SER 199 HB2 0.03 -0.08 0.18 -0.04 3.95 4.04 3kqxH1 SER 199 HB3 0.04 0.13 0.13 -0.04 3.93 4.19 3kqxH1 GLU 200 H -0.03 0.19 0.15 -0.55 8.60 8.37 3kqxH1 GLU 200 HA -0.12 0.14 0.42 -0.75 4.29 3.97 3kqxH1 GLU 200 HB2 -0.30 0.08 0.14 -0.04 2.09 1.96 3kqxH1 GLU 200 HB3 -0.10 -0.07 0.21 -0.04 1.99 1.99 3kqxH1 GLU 200 HG2 -0.13 -0.04 -0.27 -0.04 2.34 1.86 3kqxH1 GLU 200 HG3 -0.80 0.13 0.05 -0.04 2.34 1.68 3kqxH1 ALA 201 H 0.04 0.12 0.02 -0.55 8.40 8.03 3kqxH1 ALA 201 HA 0.13 0.15 0.35 -0.75 4.34 4.21 3kqxH1 ALA 201 HB3 0.08 0.03 0.08 -0.04 1.41 1.57 3kqxH1 ASP 202 H 0.07 -0.02 -0.57 -0.55 8.40 7.33 3kqxH1 ASP 202 HA 0.07 0.12 0.51 -0.75 4.63 4.58 3kqxH1 ASP 202 HB2 0.07 -0.06 0.07 -0.04 2.71 2.74 3kqxH1 ASP 202 HB3 0.07 0.09 -0.03 -0.04 2.70 2.78 3kqxH1 MET 203 H 0.14 0.46 -0.13 -0.55 8.47 8.39 3kqxH1 MET 203 HA 0.16 0.02 0.50 -0.75 4.52 4.44 3kqxH1 MET 203 HB2 0.22 0.02 0.04 -0.04 2.15 2.39 3kqxH1 MET 203 HB3 0.39 0.12 0.13 -0.04 2.03 2.63 3kqxH1 MET 203 HG2 0.43 0.02 -0.05 -0.04 2.63 2.99 3kqxH1 MET 203 HG3 0.30 0.02 -0.16 -0.04 2.56 2.68 3kqxH1 MET 203 HE3 0.24 0.01 -0.09 -0.04 2.10 2.22 3kqxH1 LYS 204 H 0.24 0.50 -0.10 -0.55 8.42 8.52 3kqxH1 LYS 204 HA 0.03 0.05 0.46 -0.75 4.32 4.11 3kqxH1 LYS 204 HB2 0.25 0.02 0.08 -0.04 1.87 2.17 3kqxH1 LYS 204 HB3 0.12 0.11 0.12 -0.04 1.79 2.10 3kqxH1 LYS 204 HG2 0.06 0.00 -0.10 -0.04 1.46 1.38 3kqxH1 LYS 204 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 3kqxH1 ARG 205 H 0.08 0.36 -0.22 -0.55 8.46 8.12 3kqxH1 ARG 205 HA 0.03 0.02 0.37 -0.75 4.34 4.01 3kqxH1 ARG 205 HB2 0.05 0.08 0.13 -0.04 1.90 2.12 3kqxH1 ARG 205 HB3 0.03 0.01 -0.01 -0.04 1.80 1.78 3kqxH1 ARG 205 HG2 0.04 -0.02 0.01 -0.04 1.67 1.66 3kqxH1 ARG 205 HG3 0.06 0.21 0.10 -0.04 1.67 2.00 3kqxH1 ARG 205 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.13 3kqxH1 ARG 205 HD3 0.05 -0.08 -0.06 -0.04 3.22 3.08 3kqxH1 VAL 206 H 0.06 0.39 -0.22 -0.55 8.24 7.92 3kqxH1 VAL 206 HA 0.01 0.07 0.61 -0.75 4.13 4.07 3kqxH1 VAL 206 HB 0.10 0.07 0.16 -0.04 2.12 2.41 3kqxH1 VAL 206 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 3kqxH1 VAL 206 HG23 0.04 0.04 0.02 -0.04 0.95 1.02 3kqxH1 VAL 207 H 0.01 0.67 -0.05 -0.55 8.24 8.33 3kqxH1 VAL 207 HA -0.14 -0.04 0.33 -0.75 4.13 3.53 3kqxH1 VAL 207 HB -0.13 0.05 0.13 -0.04 2.12 2.13 3kqxH1 VAL 207 HG13 -0.29 -0.03 -0.31 -0.04 0.97 0.30 3kqxH1 VAL 207 HG23 -0.40 0.02 0.01 -0.04 0.95 0.54 3kqxH1 LEU 208 H -0.04 0.63 -0.12 -0.55 8.37 8.30 3kqxH1 LEU 208 HA -0.06 0.04 0.40 -0.75 4.35 3.98 3kqxH1 LEU 208 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 3kqxH1 LEU 208 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 3kqxH1 LEU 208 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 3kqxH1 LEU 208 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 3kqxH1 LEU 208 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 3kqxH1 SER 209 H -0.04 0.40 -0.29 -0.55 8.46 7.99 3kqxH1 SER 209 HA -0.05 0.01 0.53 -0.75 4.49 4.22 3kqxH1 SER 209 HB2 -0.05 0.10 0.25 -0.04 3.95 4.21 3kqxH1 SER 209 HB3 -0.08 -0.05 0.03 -0.04 3.93 3.78 3kqxH1 LEU 210 H -0.08 0.48 -0.11 -0.55 8.37 8.11 3kqxH1 LEU 210 HA -0.12 -0.01 0.37 -0.75 4.35 3.83 3kqxH1 LEU 210 HB2 -0.13 0.14 0.14 -0.04 1.64 1.75 3kqxH1 LEU 210 HB3 -0.17 -0.02 -0.12 -0.04 1.64 1.29 3kqxH1 LEU 210 HG -0.03 0.02 -0.06 -0.04 1.64 1.52 3kqxH1 LEU 210 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 3kqxH1 LEU 210 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 3kqxH1 VAL 211 H -0.16 0.59 -0.13 -0.55 8.24 7.99 3kqxH1 VAL 211 HA -0.37 -0.01 0.34 -0.75 4.13 3.34 3kqxH1 VAL 211 HB -0.15 0.04 0.08 -0.04 2.12 2.05 3kqxH1 VAL 211 HG13 -0.38 0.02 -0.15 -0.04 0.97 0.42 3kqxH1 VAL 211 HG23 -0.21 0.02 -0.07 -0.04 0.95 0.65 3kqxH1 THR 212 H -0.10 0.52 -0.28 -0.55 8.28 7.87 3kqxH1 THR 212 HA -0.00 0.01 0.41 -0.75 4.39 4.05 3kqxH1 THR 212 HB -0.05 0.25 0.20 -0.04 4.32 4.68 3kqxH1 THR 212 HG23 -0.00 -0.03 -0.14 -0.04 1.22 1.01 3kqxH1 MET 213 H -0.07 0.44 -0.11 -0.55 8.47 8.17 3kqxH1 MET 213 HA 0.02 -0.02 0.52 -0.75 4.52 4.29 3kqxH1 MET 213 HB2 -0.07 0.19 0.09 -0.04 2.15 2.31 3kqxH1 MET 213 HB3 0.05 -0.08 -0.04 -0.04 2.03 1.92 3kqxH1 MET 213 HG2 0.15 -0.07 -0.04 -0.04 2.63 2.63 3kqxH1 MET 213 HG3 -0.05 0.07 0.03 -0.04 2.56 2.57 3kqxH1 MET 213 HE3 -0.78 -0.01 -0.10 -0.04 2.10 1.17 3kqxH1 LEU 214 H -0.18 0.38 -0.29 -0.55 8.37 7.73 3kqxH1 LEU 214 HA -0.09 0.05 0.64 -0.75 4.35 4.19 3kqxH1 LEU 214 HB2 -0.47 0.11 0.11 -0.04 1.64 1.35 3kqxH1 LEU 214 HB3 -0.37 -0.03 0.03 -0.04 1.64 1.22 3kqxH1 LEU 214 HG -0.30 0.10 -0.11 -0.04 1.64 1.28 3kqxH1 LEU 214 HD13 -1.02 -0.02 -0.10 -0.04 0.93 -0.26 3kqxH1 LEU 214 HD23 -0.18 -0.03 -0.08 -0.04 0.89 0.56 3kqxH1 HIS 215 H -0.05 0.43 -0.13 -0.55 8.41 8.12 3kqxH1 HIS 215 HA -0.00 0.09 0.48 -0.75 4.63 4.44 3kqxH1 HIS 215 HB2 -0.02 0.06 0.14 -0.04 3.26 3.41 3kqxH1 HIS 215 HB3 -0.02 -0.09 0.02 -0.04 3.20 3.07 3kqxH1 HIS 215 HD2 -0.00 -0.08 -0.07 -0.04 6.97 6.77 3kqxH1 HIS 215 HE1 0.07 0.22 0.05 -0.04 7.75 8.05 3kqxH1 ASP 216 H 0.02 0.24 -0.30 -0.55 8.40 7.81 3kqxH1 ASP 216 HA 0.00 0.08 0.39 -0.75 4.63 4.34 3kqxH1 ASN 217 H -0.00 0.35 -0.43 -0.55 8.53 7.90 3kqxH1 ASN 217 HA -0.03 0.08 0.86 -0.75 4.76 4.91 3kqxH1 ASN 217 HB2 -0.08 -0.03 -0.29 -0.04 2.88 2.44 3kqxH1 ASN 217 HB3 -0.04 0.07 -0.08 -0.04 2.79 2.71 3kqxH1 ASN 217 HD21 -0.06 -0.05 -0.07 -0.04 7.03 6.81 3kqxH1 ASN 217 HD22 -0.10 -0.01 -0.10 -0.04 7.74 7.49 3kqxH1 LYS 218 H -0.02 0.09 0.09 -0.55 8.42 8.03 3kqxH1 LYS 218 HA -0.00 0.16 0.65 -0.75 4.32 4.37 3kqxH1 LEU 219 H 0.03 0.37 0.14 -0.55 8.37 8.37 3kqxH1 LEU 219 HA 0.02 0.08 0.87 -0.75 4.35 4.57 3kqxH1 LEU 219 HB2 0.03 0.06 -0.05 -0.04 1.64 1.64 3kqxH1 LEU 219 HB3 0.03 -0.12 -0.03 -0.04 1.64 1.47 3kqxH1 LEU 219 HG -0.00 0.02 -0.65 -0.04 1.64 0.97 3kqxH1 LEU 219 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.82 3kqxH1 LEU 219 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 3kqxH1 SER 220 H 0.05 0.09 0.18 -0.55 8.46 8.24 3kqxH1 SER 220 HA 0.08 0.25 0.83 -0.75 4.49 4.89 3kqxH1 SER 220 HB2 0.13 0.01 0.12 -0.04 3.95 4.17 3kqxH1 SER 220 HB3 0.07 0.05 0.10 -0.04 3.93 4.10 3kqxH1 LYS 221 H 0.07 0.15 0.10 -0.55 8.42 8.18 3kqxH1 LYS 221 HA 0.14 0.30 1.07 -0.75 4.32 5.08 3kqxH1 LYS 221 HB2 0.14 0.02 -0.22 -0.04 1.87 1.77 3kqxH1 LYS 221 HB3 0.07 -0.14 -0.07 -0.04 1.79 1.61 3kqxH1 LYS 221 HG2 0.08 0.02 -0.49 -0.04 1.46 1.03 3kqxH1 LYS 221 HG3 0.14 0.06 -0.16 -0.04 1.46 1.46 3kqxH1 LYS 221 HD2 0.02 -0.10 -0.17 -0.04 1.69 1.40 3kqxH1 LYS 221 HD3 0.07 0.03 -0.21 -0.04 1.68 1.53 3kqxH1 LYS 221 HE2 0.04 0.01 -0.14 -0.04 2.99 2.86 3kqxH1 LYS 221 HE3 -0.12 0.01 -0.10 -0.04 2.99 2.74 3kqxH1 LEU 222 H 0.08 0.75 0.41 -0.55 8.37 9.06 3kqxH1 LEU 222 HA 0.02 0.22 1.00 -0.75 4.35 4.83 3kqxH1 LEU 222 HB2 -0.03 0.03 0.02 -0.04 1.64 1.61 3kqxH1 LEU 222 HB3 0.01 -0.01 0.14 -0.04 1.64 1.73 3kqxH1 LEU 222 HG 0.00 -0.05 -0.40 -0.04 1.64 1.15 3kqxH1 LEU 222 HD13 -0.04 0.04 -0.04 -0.04 0.93 0.85 3kqxH1 LEU 222 HD23 -0.09 -0.00 -0.12 -0.04 0.89 0.63 3kqxH1 THR 223 H 0.02 0.90 0.41 -0.55 8.28 9.06 3kqxH1 THR 223 HA 0.10 0.24 1.13 -0.75 4.39 5.11 3kqxH1 THR 223 HB 0.02 -0.01 0.12 -0.04 4.32 4.41 3kqxH1 THR 223 HG23 0.23 -0.03 -0.23 -0.04 1.22 1.16 3kqxH1 VAL 224 H 0.10 0.75 0.37 -0.55 8.24 8.92 3kqxH1 VAL 224 HA -0.08 0.33 1.15 -0.75 4.13 4.78 3kqxH1 VAL 224 HB 0.10 -0.02 0.16 -0.04 2.12 2.33 3kqxH1 VAL 224 HG13 -0.28 -0.02 -0.18 -0.04 0.97 0.45 3kqxH1 VAL 224 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 3kqxH1 VAL 225 H -0.21 0.82 0.36 -0.55 8.24 8.67 3kqxH1 VAL 225 HA 0.13 0.13 1.00 -0.75 4.13 4.64 3kqxH1 VAL 225 HB -0.50 -0.05 0.16 -0.04 2.12 1.69 3kqxH1 VAL 225 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 3kqxH1 VAL 225 HG23 -0.51 0.01 -0.20 -0.04 0.95 0.21 3kqxH1 PHE 226 H 0.35 0.67 0.33 -0.55 8.34 9.13 3kqxH1 PHE 226 HA -0.05 0.04 0.67 -0.75 4.62 4.53 3kqxH1 PHE 226 HB2 -0.08 0.04 0.40 -0.04 3.15 3.47 3kqxH1 PHE 226 HB3 -0.08 0.07 0.20 -0.04 3.06 3.21 3kqxH1 PHE 226 HD2 -0.11 0.07 -0.03 -0.04 7.28 7.16 3kqxH1 PHE 226 HE2 -0.28 0.01 -0.08 -0.04 7.38 6.99 3kqxH1 PHE 226 HZ -1.46 0.03 -0.06 -0.04 7.32 5.78 3kqxH1 GLU 227 H 0.05 0.44 0.37 -0.55 8.60 8.92 3kqxH1 GLU 227 HA 0.10 0.11 0.94 -0.75 4.29 4.69 3kqxH1 GLU 227 HB2 0.08 0.24 0.17 -0.04 2.09 2.54 3kqxH1 GLU 227 HB3 0.06 -0.06 0.30 -0.04 1.99 2.25 3kqxH1 GLU 227 HG2 0.16 -0.01 -0.09 -0.04 2.34 2.36 3kqxH1 GLU 227 HG3 0.27 0.08 -0.08 -0.04 2.34 2.57 3kqxH1 ILE 228 H 0.13 0.10 -0.19 -0.55 8.25 7.74 3kqxH1 ILE 228 HA 0.06 0.17 0.83 -0.75 4.18 4.48 3kqxH1 ILE 228 HB 0.07 0.03 0.07 -0.04 1.89 2.02 3kqxH1 ILE 228 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.39 3kqxH1 ILE 228 HG13 0.22 -0.05 -0.28 -0.04 1.21 1.06 3kqxH1 ILE 228 HG23 0.03 0.06 -0.21 -0.04 0.93 0.77 3kqxH1 ILE 228 HD13 0.07 0.02 -0.14 -0.04 0.88 0.78 3kqxH1 ASN 229 H 0.07 0.24 0.18 -0.55 8.53 8.48 3kqxH1 ASN 229 HA 0.06 0.16 0.93 -0.75 4.76 5.16 3kqxH1 ASN 229 HB2 0.06 -0.02 -0.05 -0.04 2.88 2.82 3kqxH1 ASN 229 HB3 0.05 0.00 0.03 -0.04 2.79 2.83 3kqxH1 ASN 229 HD21 0.03 0.02 -0.00 -0.04 7.03 7.04 3kqxH1 ASN 229 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 3kqxH1 VAL 230 H 0.04 0.31 0.20 -0.55 8.24 8.24 3kqxH1 VAL 230 HA 0.10 0.12 0.73 -0.75 4.13 4.33 3kqxH1 VAL 230 HB 0.14 -0.07 -0.07 -0.04 2.12 2.08 3kqxH1 VAL 230 HG13 0.22 0.02 -0.31 -0.04 0.97 0.86 3kqxH1 VAL 230 HG23 -0.14 0.02 -0.09 -0.04 0.95 0.70 3kqxH1 ASP 231 H 0.10 0.11 0.10 -0.55 8.40 8.16 3kqxH1 ASP 231 HA 0.13 0.24 0.77 -0.75 4.63 5.01 3kqxH1 ASP 231 HB2 0.05 -0.08 0.20 -0.04 2.71 2.84 3kqxH1 ASP 231 HB3 0.05 0.12 0.12 -0.04 2.70 2.95 3kqxH1 LYS 232 H 0.03 0.20 0.15 -0.55 8.42 8.25 3kqxH1 LYS 232 HA 0.23 0.12 0.42 -0.75 4.32 4.33 3kqxH1 LYS 232 HB2 0.00 -0.04 0.14 -0.04 1.87 1.92 3kqxH1 LYS 232 HB3 0.01 0.08 0.04 -0.04 1.79 1.88 3kqxH1 LYS 232 HG2 -0.35 0.14 0.04 -0.04 1.46 1.25 3kqxH1 LYS 232 HG3 -0.21 -0.09 0.12 -0.04 1.46 1.23 3kqxH1 LYS 232 HD2 -0.13 -0.02 0.06 -0.04 1.69 1.55 3kqxH1 LYS 232 HD3 -0.07 -0.01 0.05 -0.04 1.68 1.61 3kqxH1 LYS 232 HE2 -0.22 0.06 0.11 -0.04 2.99 2.89 3kqxH1 LYS 232 HE3 -0.11 -0.02 0.06 -0.04 2.99 2.88 3kqxH1 ASN 233 H 0.09 0.05 -0.15 -0.55 8.53 7.97 3kqxH1 ASN 233 HA 0.11 0.17 0.34 -0.75 4.76 4.63 3kqxH1 ASN 233 HB2 0.05 -0.03 0.10 -0.04 2.88 2.96 3kqxH1 ASN 233 HB3 0.06 -0.04 0.04 -0.04 2.79 2.81 3kqxH1 ASN 233 HD21 0.04 0.45 0.01 -0.04 7.03 7.49 3kqxH1 ASN 233 HD22 0.03 -0.12 -0.20 -0.04 7.74 7.41 3kqxH1 LEU 234 H 0.14 0.01 -0.19 -0.55 8.37 7.78 3kqxH1 LEU 234 HA 0.18 0.12 0.43 -0.75 4.35 4.33 3kqxH1 LEU 234 HB2 0.10 -0.02 0.07 -0.04 1.64 1.75 3kqxH1 LEU 234 HB3 0.16 -0.02 0.02 -0.04 1.64 1.75 3kqxH1 LEU 234 HG 0.22 0.02 -0.16 -0.04 1.64 1.69 3kqxH1 LEU 234 HD13 0.17 0.00 -0.04 -0.04 0.93 1.02 3kqxH1 LEU 234 HD23 0.11 0.00 -0.01 -0.04 0.89 0.96 3kqxH1 PHE 235 H 0.29 0.43 -0.35 -0.55 8.34 8.16 3kqxH1 PHE 235 HA 0.03 0.05 0.52 -0.75 4.62 4.46 3kqxH1 PHE 235 HB2 -0.20 0.03 -0.01 -0.04 3.15 2.93 3kqxH1 PHE 235 HB3 0.12 0.12 0.11 -0.04 3.06 3.37 3kqxH1 PHE 235 HD2 -0.47 0.01 -0.10 -0.04 7.28 6.68 3kqxH1 PHE 235 HE2 -0.29 0.02 -0.13 -0.04 7.38 6.95 3kqxH1 PHE 235 HZ -0.11 0.02 -0.13 -0.04 7.32 7.05 3kqxH1 ARG 236 H 0.25 0.54 -0.09 -0.55 8.46 8.60 3kqxH1 ARG 236 HA -0.04 0.04 0.43 -0.75 4.34 4.02 3kqxH1 ARG 236 HB2 0.13 0.02 0.15 -0.04 1.90 2.16 3kqxH1 ARG 236 HB3 0.12 0.15 0.14 -0.04 1.80 2.18 3kqxH1 ARG 236 HG2 0.03 -0.06 -0.05 -0.04 1.67 1.55 3kqxH1 ARG 236 HG3 -0.00 0.07 0.08 -0.04 1.67 1.78 3kqxH1 ARG 236 HD2 -0.30 -0.02 -0.17 -0.04 3.22 2.69 3kqxH1 ARG 236 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.07 3kqxH1 PHE 237 H 0.25 0.39 -0.25 -0.55 8.34 8.18 3kqxH1 PHE 237 HA 0.02 0.05 0.24 -0.75 4.62 4.17 3kqxH1 PHE 237 HB2 0.05 0.07 0.06 -0.04 3.15 3.30 3kqxH1 PHE 237 HB3 0.07 0.07 0.10 -0.04 3.06 3.26 3kqxH1 PHE 237 HD2 0.04 0.04 -0.08 -0.04 7.28 7.24 3kqxH1 PHE 237 HE2 0.01 0.04 -0.02 -0.04 7.38 7.37 3kqxH1 PHE 237 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 3kqxH1 PHE 238 H 0.21 0.41 -0.36 -0.55 8.34 8.05 3kqxH1 PHE 238 HA -0.15 0.00 0.31 -0.75 4.62 4.02 3kqxH1 PHE 238 HB2 0.09 -0.03 0.09 -0.04 3.15 3.26 3kqxH1 PHE 238 HB3 -0.10 0.15 0.18 -0.04 3.06 3.25 3kqxH1 PHE 238 HD2 -0.16 0.02 -0.11 -0.04 7.28 6.98 3kqxH1 PHE 238 HE2 -0.12 0.01 -0.13 -0.04 7.38 7.10 3kqxH1 PHE 238 HZ -0.16 0.01 -0.11 -0.04 7.32 7.03 3kqxH1 LEU 239 H -0.22 0.46 -0.19 -0.55 8.37 7.88 3kqxH1 LEU 239 HA -0.76 0.02 0.40 -0.75 4.35 3.25 3kqxH1 LEU 239 HB2 -0.38 0.09 0.13 -0.04 1.64 1.45 3kqxH1 LEU 239 HB3 -0.81 -0.01 -0.04 -0.04 1.64 0.74 3kqxH1 LEU 239 HG -0.69 0.08 -0.01 -0.04 1.64 0.98 3kqxH1 LEU 239 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.53 3kqxH1 LEU 239 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.53 3kqxH1 GLU 240 H -0.24 0.71 0.02 -0.55 8.60 8.54 3kqxH1 GLU 240 HA 0.03 0.04 0.40 -0.75 4.29 4.01 3kqxH1 GLU 240 HB2 -0.14 0.09 0.08 -0.04 2.09 2.08 3kqxH1 GLU 240 HB3 0.03 -0.04 -0.06 -0.04 1.99 1.88 3kqxH1 GLU 240 HG2 0.22 -0.04 0.04 -0.04 2.34 2.52 3kqxH1 GLU 240 HG3 0.04 0.03 0.10 -0.04 2.34 2.47 3kqxH1 THR 241 H -0.47 0.53 -0.34 -0.55 8.28 7.46 3kqxH1 THR 241 HA -0.19 0.03 0.29 -0.75 4.39 3.77 3kqxH1 THR 241 HB -0.54 0.08 0.06 -0.04 4.32 3.88 3kqxH1 THR 241 HG23 -0.21 -0.03 -0.04 -0.04 1.22 0.90 3kqxH1 LEU 242 H -0.58 0.51 -0.10 -0.55 8.37 7.65 3kqxH1 LEU 242 HA -0.33 0.02 0.42 -0.75 4.35 3.71 3kqxH1 LEU 242 HB2 -0.92 0.02 0.09 -0.04 1.64 0.79 3kqxH1 LEU 242 HB3 -0.72 0.08 0.16 -0.04 1.64 1.11 3kqxH1 LEU 242 HG -0.19 0.02 -0.29 -0.04 1.64 1.15 3kqxH1 LEU 242 HD13 -0.33 -0.01 -0.04 -0.04 0.93 0.51 3kqxH1 LEU 242 HD23 -0.28 -0.02 -0.10 -0.04 0.89 0.45 3kqxH1 PHE 243 H -0.41 0.70 -0.09 -0.55 8.34 7.98 3kqxH1 PHE 243 HA -0.26 -0.00 0.33 -0.75 4.62 3.93 3kqxH1 PHE 243 HB2 -0.26 0.10 0.15 -0.04 3.15 3.10 3kqxH1 PHE 243 HB3 -1.33 -0.07 -0.03 -0.04 3.06 1.59 3kqxH1 PHE 243 HD2 -0.16 -0.02 -0.15 -0.04 7.28 6.91 3kqxH1 PHE 243 HE2 -0.09 -0.03 -0.13 -0.04 7.38 7.09 3kqxH1 PHE 243 HZ -0.08 -0.03 -0.08 -0.04 7.32 7.09 3kqxH1 TYR 244 H 0.21 0.55 -0.16 -0.55 8.29 8.34 3kqxH1 TYR 244 HA 0.34 -0.02 0.28 -0.75 4.56 4.40 3kqxH1 TYR 244 HB2 0.20 0.01 0.13 -0.04 3.06 3.36 3kqxH1 TYR 244 HB3 0.03 0.01 0.13 -0.04 2.98 3.11 3kqxH1 TYR 244 HD2 0.13 -0.02 -0.10 -0.04 7.15 7.12 3kqxH1 TYR 244 HE2 0.04 -0.03 -0.15 -0.04 6.85 6.66 3kqxH1 GLU 245 H 0.10 0.48 -0.14 -0.55 8.60 8.49 3kqxH1 GLU 245 HA 0.00 0.05 0.36 -0.75 4.29 3.95 3kqxH1 GLU 245 HB2 -0.03 0.09 0.05 -0.04 2.09 2.15 3kqxH1 GLU 245 HB3 0.01 -0.07 -0.02 -0.04 1.99 1.87 3kqxH1 GLU 245 HG2 0.11 0.05 0.07 -0.04 2.34 2.53 3kqxH1 GLU 245 HG3 -0.00 -0.11 -0.04 -0.04 2.34 2.15 3kqxH1 TYR 246 H 0.10 0.39 -0.29 -0.55 8.29 7.94 3kqxH1 TYR 246 HA -0.08 0.01 0.50 -0.75 4.56 4.23 3kqxH1 TYR 246 HB2 -0.08 0.07 0.08 -0.04 3.06 3.09 3kqxH1 TYR 246 HB3 -0.03 0.02 0.07 -0.04 2.98 3.00 3kqxH1 TYR 246 HD2 -0.07 0.02 -0.03 -0.04 7.15 7.02 3kqxH1 TYR 246 HE2 -0.01 0.05 -0.08 -0.04 6.85 6.77 3kqxH1 MET 247 H -0.01 0.46 -0.16 -0.55 8.47 8.21 3kqxH1 MET 247 HA -0.11 -0.11 0.39 -0.75 4.52 3.94 3kqxH1 MET 247 HB2 -0.24 -0.01 0.10 -0.04 2.15 1.95 3kqxH1 MET 247 HB3 -0.28 0.14 0.13 -0.04 2.03 1.97 3kqxH1 MET 247 HG2 -1.17 -0.07 -0.06 -0.04 2.63 1.29 3kqxH1 MET 247 HG3 -0.75 0.00 -0.26 -0.04 2.56 1.51 3kqxH1 MET 247 HE3 -0.11 0.01 -0.03 -0.04 2.10 1.93 3kqxH1 THR 248 H 0.09 0.10 0.20 -0.55 8.28 8.12 3kqxH1 THR 248 HA 0.02 0.18 0.83 -0.75 4.39 4.66 3kqxH1 THR 248 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 3kqxH1 THR 248 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.04 3kqxH1 ASP 249 H 0.05 0.25 0.08 -0.55 8.40 8.23 3kqxH1 ASP 249 HA 0.12 0.05 0.65 -0.75 4.63 4.69 3kqxH1 ASP 249 HB2 0.11 0.08 0.05 -0.04 2.71 2.90 3kqxH1 ASP 249 HB3 0.04 0.05 0.20 -0.04 2.70 2.94 3kqxH1 GLU 250 H 0.00 0.24 0.13 -0.55 8.60 8.43 3kqxH1 GLU 250 HA 0.00 0.19 0.84 -0.75 4.29 4.56 3kqxH1 GLU 250 HB2 -0.02 0.03 0.02 -0.04 2.09 2.09 3kqxH1 GLU 250 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 3kqxH1 GLU 250 HG2 0.01 -0.08 -0.54 -0.04 2.34 1.69 3kqxH1 GLU 250 HG3 0.01 0.06 -0.08 -0.04 2.34 2.30 3kqxH1 ARG 251 H -0.13 0.10 -0.10 -0.55 8.46 7.79 3kqxH1 ARG 251 HA -0.25 0.08 0.39 -0.75 4.34 3.80 3kqxH1 ARG 251 HB2 -0.72 0.01 0.03 -0.04 1.90 1.19 3kqxH1 ARG 251 HB3 -0.84 0.05 0.01 -0.04 1.80 0.98 3kqxH1 ARG 251 HG2 -0.21 -0.01 -0.07 -0.04 1.67 1.34 3kqxH1 ARG 251 HG3 -0.15 -0.10 0.03 -0.04 1.67 1.41 3kqxH1 ARG 251 HD2 -0.34 0.21 -0.07 -0.04 3.22 2.97 3kqxH1 ARG 251 HD3 -0.17 -0.16 -0.10 -0.04 3.22 2.75 3kqxH1 PHE 252 H -0.07 0.04 -0.37 -0.55 8.34 7.39 3kqxH1 PHE 252 HA -0.09 0.25 0.83 -0.75 4.62 4.85 3kqxH1 PHE 252 HB2 -0.07 0.01 0.01 -0.04 3.15 3.07 3kqxH1 PHE 252 HB3 -0.08 -0.03 0.14 -0.04 3.06 3.05 3kqxH1 PHE 252 HD2 -0.27 0.01 -0.03 -0.04 7.28 6.95 3kqxH1 PHE 252 HE2 -1.14 0.02 -0.03 -0.04 7.38 6.19 3kqxH1 PHE 252 HZ -0.37 0.02 0.06 -0.04 7.32 6.99 3kqxH1 LYS 253 H -0.00 0.28 -0.23 -0.55 8.42 7.91 3kqxH1 LYS 253 HA 0.04 0.05 0.63 -0.75 4.32 4.29 3kqxH1 LYS 253 HB2 -0.00 0.09 0.04 -0.04 1.87 1.96 3kqxH1 LYS 253 HB3 0.01 -0.00 0.05 -0.04 1.79 1.80 3kqxH1 LYS 253 HG2 0.02 -0.10 0.03 -0.04 1.46 1.37 3kqxH1 LYS 253 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 3kqxH1 LYS 253 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3kqxH1 LYS 253 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 3kqxH1 LYS 253 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 3kqxH1 LYS 253 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 3kqxH1 SER 254 H 0.02 0.09 0.06 -0.55 8.46 8.08 3kqxH1 SER 254 HA 0.02 0.22 0.37 -0.75 4.49 4.34 3kqxH1 SER 254 HB2 0.02 0.01 0.06 -0.04 3.95 3.99 3kqxH1 SER 254 HB3 0.02 0.02 0.05 -0.04 3.93 3.99 3kqxH1 TYR 263 HA 0.02 -0.04 0.19 -0.75 4.56 3.98 3kqxH1 TYR 263 HB2 -0.11 -0.05 -0.05 -0.04 3.06 2.82 3kqxH1 TYR 263 HB3 -0.15 0.08 -0.11 -0.04 2.98 2.76 3kqxH1 TYR 263 HD2 -0.74 -0.01 -0.02 -0.04 7.15 6.34 3kqxH1 TYR 263 HE2 -0.42 0.07 -0.06 -0.04 6.85 6.39 3kqxH1 ILE 264 H 0.38 0.02 0.03 -0.55 8.25 8.13 3kqxH1 ILE 264 HA 0.10 0.22 0.56 -0.75 4.18 4.31 3kqxH1 ILE 264 HB 0.10 -0.07 -0.16 -0.04 1.89 1.72 3kqxH1 ILE 264 HG12 0.41 0.01 -0.03 -0.04 1.49 1.84 3kqxH1 ILE 264 HG13 0.16 0.01 -0.33 -0.04 1.21 1.01 3kqxH1 ILE 264 HG23 0.09 -0.01 -0.24 -0.04 0.93 0.73 3kqxH1 ILE 264 HD13 0.06 0.02 -0.15 -0.04 0.88 0.76 3kqxH1 LYS 265 H 0.04 0.48 0.34 -0.55 8.42 8.73 3kqxH1 LYS 265 HA -0.13 0.21 0.74 -0.75 4.32 4.38 3kqxH1 LYS 265 HB2 -0.07 0.01 0.22 -0.04 1.87 1.99 3kqxH1 LYS 265 HB3 -0.40 -0.06 0.12 -0.04 1.79 1.41 3kqxH1 LYS 265 HG2 -0.07 0.07 -0.03 -0.04 1.46 1.39 3kqxH1 LYS 265 HG3 -0.00 0.11 -0.04 -0.04 1.46 1.49 3kqxH1 HIS 266 H 0.06 0.27 0.28 -0.55 8.41 8.48 3kqxH1 HIS 266 HA 0.03 0.27 1.06 -0.75 4.63 5.24 3kqxH1 HIS 266 HB2 0.05 -0.12 0.09 -0.04 3.26 3.24 3kqxH1 HIS 266 HB3 0.05 0.02 0.00 -0.04 3.20 3.22 3kqxH1 HIS 266 HD2 0.03 0.05 -0.05 -0.04 6.97 6.96 3kqxH1 HIS 266 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 3kqxH1 LEU 267 H 0.10 0.82 0.24 -0.55 8.37 8.98 3kqxH1 LEU 267 HA 0.09 0.33 1.02 -0.75 4.35 5.04 3kqxH1 LEU 267 HB2 0.10 0.01 -0.08 -0.04 1.64 1.63 3kqxH1 LEU 267 HB3 0.10 -0.02 0.02 -0.04 1.64 1.71 3kqxH1 LEU 267 HG 0.09 -0.04 -0.39 -0.04 1.64 1.26 3kqxH1 LEU 267 HD13 0.07 0.05 -0.06 -0.04 0.93 0.95 3kqxH1 LEU 267 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.84 3kqxH1 GLY 268 H 0.10 0.65 0.39 -0.55 8.43 9.02 3kqxH1 GLY 268 HA2 -0.03 0.19 0.96 -0.51 4.01 4.61 3kqxH1 GLY 268 HA3 0.14 -0.03 0.35 -0.51 4.01 3.96 3kqxH1 VAL 269 H -0.17 0.63 0.37 -0.55 8.24 8.52 3kqxH1 VAL 269 HA 0.16 0.29 1.05 -0.75 4.13 4.88 3kqxH1 VAL 269 HB 0.05 -0.06 0.16 -0.04 2.12 2.23 3kqxH1 VAL 269 HG13 0.29 -0.02 -0.14 -0.04 0.97 1.07 3kqxH1 VAL 269 HG23 0.17 0.01 -0.24 -0.04 0.95 0.85 3kqxH1 TYR 270 H 0.32 0.60 0.30 -0.55 8.29 8.96 3kqxH1 TYR 270 HA 0.12 0.26 0.99 -0.75 4.56 5.17 3kqxH1 TYR 270 HB2 0.05 -0.05 0.15 -0.04 3.06 3.17 3kqxH1 TYR 270 HB3 0.08 -0.04 -0.09 -0.04 2.98 2.89 3kqxH1 TYR 270 HD2 0.07 0.03 -0.29 -0.04 7.15 6.92 3kqxH1 TYR 270 HE2 -0.02 0.14 -0.08 -0.04 6.85 6.85 3kqxH1 ILE 271 H 0.05 0.66 0.35 -0.55 8.25 8.76 3kqxH1 ILE 271 HA 0.02 0.17 0.75 -0.75 4.18 4.37 3kqxH1 ILE 271 HB -0.38 0.05 -0.23 -0.04 1.89 1.29 3kqxH1 ILE 271 HG12 -0.48 0.12 0.07 -0.04 1.49 1.17 3kqxH1 ILE 271 HG13 -0.31 0.03 0.23 -0.04 1.21 1.12 3kqxH1 ILE 271 HG23 -0.42 0.01 -0.18 -0.04 0.93 0.30 3kqxH1 ILE 271 HD13 -1.61 -0.00 -0.01 -0.04 0.88 -0.79 3kqxH1 ASN 272 H -0.02 0.26 0.19 -0.55 8.53 8.41 3kqxH1 ASN 272 HA 0.05 -0.07 0.72 -0.75 4.76 4.70 3kqxH1 ASN 272 HB2 0.04 0.09 0.16 -0.04 2.88 3.13 3kqxH1 ASN 272 HB3 0.05 0.06 0.05 -0.04 2.79 2.91 3kqxH1 ASN 272 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 3kqxH1 ASN 272 HD22 0.04 0.06 0.01 -0.04 7.74 7.80 3kqxH1 ASN 273 H 0.04 0.11 0.22 -0.55 8.53 8.35 3kqxH1 ASN 273 HA 0.01 0.02 0.38 -0.75 4.76 4.42 3kqxH1 ASN 273 HB2 0.03 0.19 0.05 -0.04 2.88 3.11 3kqxH1 ASN 273 HB3 -0.05 -0.04 0.20 -0.04 2.79 2.86 3kqxH1 ASN 273 HD21 0.01 0.03 -0.03 -0.04 7.03 6.99 3kqxH1 ASN 273 HD22 0.01 0.05 -0.08 -0.04 7.74 7.68 3kqxH1 ALA 274 H 0.03 0.12 -0.11 -0.55 8.40 7.89 3kqxH1 ALA 274 HA 0.04 0.10 0.10 -0.75 4.34 3.83 3kqxH1 ALA 274 HB3 -0.02 0.08 -0.24 -0.04 1.41 1.19 3kqxH1 ASP 275 H -0.01 0.05 -0.25 -0.55 8.40 7.63 3kqxH1 ASP 275 HA -0.04 0.08 0.39 -0.75 4.63 4.31 3kqxH1 ASP 275 HB2 -0.03 -0.05 0.04 -0.04 2.71 2.63 3kqxH1 ASP 275 HB3 -0.04 0.06 -0.01 -0.04 2.70 2.68 3kqxH1 THR 276 H -0.13 0.53 -0.20 -0.55 8.28 7.93 3kqxH1 THR 276 HA -0.17 0.10 0.54 -0.75 4.39 4.10 3kqxH1 THR 276 HB -0.34 -0.04 0.14 -0.04 4.32 4.03 3kqxH1 THR 276 HG23 -0.14 -0.02 0.04 -0.04 1.22 1.06 3kqxH1 TYR 277 H -0.12 0.46 -0.23 -0.55 8.29 7.84 3kqxH1 TYR 277 HA -0.20 0.11 0.73 -0.75 4.56 4.44 3kqxH1 TYR 277 HB2 -0.56 0.11 0.02 -0.04 3.06 2.59 3kqxH1 TYR 277 HB3 -1.20 -0.03 -0.01 -0.04 2.98 1.69 3kqxH1 TYR 277 HD2 -0.41 -0.00 -0.13 -0.04 7.15 6.56 3kqxH1 TYR 277 HE2 -0.18 0.12 -0.32 -0.04 6.85 6.42 3kqxH1 LYS 278 H -0.04 0.32 -0.02 -0.55 8.42 8.13 3kqxH1 LYS 278 HA 0.04 0.04 0.40 -0.75 4.32 4.05 3kqxH1 LYS 278 HB2 -0.02 0.08 0.12 -0.04 1.87 2.00 3kqxH1 LYS 278 HB3 -0.01 0.02 0.06 -0.04 1.79 1.83 3kqxH1 LYS 278 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 3kqxH1 LYS 278 HG3 -0.04 0.13 0.04 -0.04 1.46 1.55 3kqxH1 LYS 278 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 3kqxH1 LYS 278 HD3 -0.03 0.02 0.05 -0.04 1.68 1.68 3kqxH1 LYS 278 HE2 -0.07 0.13 0.04 -0.04 2.99 3.05 3kqxH1 LYS 278 HE3 -0.04 -0.17 -0.27 -0.04 2.99 2.48 3kqxH1 GLU 279 H -0.02 0.19 -0.30 -0.55 8.60 7.93 3kqxH1 GLU 279 HA 0.01 0.07 0.34 -0.75 4.29 3.95 3kqxH1 GLU 280 H 0.09 0.40 -0.36 -0.55 8.60 8.19 3kqxH1 GLU 280 HA 0.05 0.03 0.37 -0.75 4.29 3.99 3kqxH1 GLU 280 HB2 0.44 0.19 0.06 -0.04 2.09 2.74 3kqxH1 GLU 280 HB3 0.24 -0.08 0.06 -0.04 1.99 2.17 3kqxH1 GLU 280 HG2 0.10 0.02 0.10 -0.04 2.34 2.51 3kqxH1 GLU 280 HG3 0.28 0.04 0.11 -0.04 2.34 2.72 3kqxH1 VAL 281 H 0.13 0.50 -0.24 -0.55 8.24 8.08 3kqxH1 VAL 281 HA 0.12 0.03 0.34 -0.75 4.13 3.87 3kqxH1 VAL 281 HB 0.09 0.09 0.17 -0.04 2.12 2.44 3kqxH1 VAL 281 HG13 0.12 0.01 -0.09 -0.04 0.97 0.97 3kqxH1 VAL 281 HG23 0.19 0.00 -0.03 -0.04 0.95 1.07 3kqxH1 GLU 282 H 0.06 0.24 -0.00 -0.55 8.60 8.35 3kqxH1 GLU 282 HA 0.09 0.12 0.53 -0.75 4.29 4.28 3kqxH1 GLU 282 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 3kqxH1 GLU 282 HB3 0.05 0.04 0.08 -0.04 1.99 2.12 3kqxH1 GLU 282 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 3kqxH1 GLU 282 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 3kqxH1 LYS 283 H 0.01 0.24 -0.27 -0.55 8.42 7.85 3kqxH1 LYS 283 HA -0.07 0.10 0.64 -0.75 4.32 4.24 3kqxH1 LYS 283 HB2 -0.09 0.08 0.09 -0.04 1.87 1.90 3kqxH1 LYS 283 HB3 -0.11 0.04 0.08 -0.04 1.79 1.76 3kqxH1 LYS 283 HG2 -0.78 -0.05 -0.14 -0.04 1.46 0.45 3kqxH1 LYS 283 HG3 -0.36 0.02 0.03 -0.04 1.46 1.12 3kqxH1 LYS 283 HD2 -0.12 0.02 -0.04 -0.04 1.69 1.51 3kqxH1 LYS 283 HD3 -0.18 -0.03 -0.06 -0.04 1.68 1.36 3kqxH1 LYS 283 HE2 -0.61 -0.03 -0.07 -0.04 2.99 2.24 3kqxH1 LYS 283 HE3 -0.10 0.04 -0.06 -0.04 2.99 2.84 3kqxH1 ALA 284 H 0.03 0.64 -0.05 -0.55 8.40 8.47 3kqxH1 ALA 284 HA 0.06 -0.02 0.48 -0.75 4.34 4.10 3kqxH1 ALA 284 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3kqxH1 ARG 285 H 0.21 0.42 -0.14 -0.55 8.46 8.39 3kqxH1 ARG 285 HA 0.34 0.03 0.43 -0.75 4.34 4.38 3kqxH1 ARG 285 HB2 0.14 0.08 0.10 -0.04 1.90 2.18 3kqxH1 ARG 285 HB3 0.14 0.09 0.08 -0.04 1.80 2.08 3kqxH1 ARG 285 HG2 0.09 -0.01 -0.13 -0.04 1.67 1.58 3kqxH1 ARG 285 HG3 -0.23 -0.04 -0.02 -0.04 1.67 1.33 3kqxH1 ARG 285 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 3kqxH1 ARG 285 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 3kqxH1 VAL 286 H 0.19 0.44 -0.25 -0.55 8.24 8.07 3kqxH1 VAL 286 HA 0.46 0.07 0.54 -0.75 4.13 4.44 3kqxH1 VAL 286 HB 0.15 0.07 0.19 -0.04 2.12 2.48 3kqxH1 VAL 286 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.97 3kqxH1 VAL 286 HG23 0.12 0.05 0.04 -0.04 0.95 1.12 3kqxH1 TYR 287 H 0.36 0.60 -0.07 -0.55 8.29 8.62 3kqxH1 TYR 287 HA 0.13 -0.03 0.44 -0.75 4.56 4.34 3kqxH1 TYR 287 HB2 0.13 0.13 0.18 -0.04 3.06 3.45 3kqxH1 TYR 287 HB3 0.09 -0.05 -0.05 -0.04 2.98 2.92 3kqxH1 TYR 287 HD2 0.08 -0.03 -0.07 -0.04 7.15 7.09 3kqxH1 TYR 287 HE2 0.04 0.02 -0.07 -0.04 6.85 6.79 3kqxH1 TYR 288 H 0.43 0.77 -0.08 -0.55 8.29 8.86 3kqxH1 TYR 288 HA 0.18 0.01 0.53 -0.75 4.56 4.53 3kqxH1 TYR 288 HB2 0.32 -0.02 0.14 -0.04 3.06 3.46 3kqxH1 TYR 288 HB3 0.29 0.16 0.19 -0.04 2.98 3.58 3kqxH1 TYR 288 HD2 0.08 0.09 -0.05 -0.04 7.15 7.24 3kqxH1 TYR 288 HE2 -0.32 0.03 -0.13 -0.04 6.85 6.38 3kqxH1 PHE 289 H 0.26 0.48 -0.25 -0.55 8.34 8.28 3kqxH1 PHE 289 HA -0.69 0.04 0.40 -0.75 4.62 3.61 3kqxH1 PHE 289 HB2 -0.02 0.03 0.10 -0.04 3.15 3.22 3kqxH1 PHE 289 HB3 -0.05 0.07 0.12 -0.04 3.06 3.16 3kqxH1 PHE 289 HD2 -0.97 -0.02 -0.06 -0.04 7.28 6.19 3kqxH1 PHE 289 HE2 -0.26 0.07 0.01 -0.04 7.38 7.16 3kqxH1 PHE 289 HZ -0.16 -0.00 0.01 -0.04 7.32 7.13 3kqxH1 GLY 290 H 0.22 0.62 -0.07 -0.55 8.43 8.66 3kqxH1 GLY 290 HA2 -0.02 0.02 0.48 -0.51 4.01 3.98 3kqxH1 GLY 290 HA3 0.12 0.04 0.32 -0.51 4.01 3.98 3kqxH1 THR 291 H -0.04 0.54 -0.29 -0.55 8.28 7.94 3kqxH1 THR 291 HA -0.09 -0.05 0.44 -0.75 4.39 3.93 3kqxH1 THR 291 HB -0.02 0.17 0.19 -0.04 4.32 4.62 3kqxH1 THR 291 HG23 -0.41 -0.00 -0.03 -0.04 1.22 0.74 3kqxH1 TYR 292 H -0.12 0.69 0.00 -0.55 8.29 8.32 3kqxH1 TYR 292 HA 0.14 0.03 0.46 -0.75 4.56 4.45 3kqxH1 TYR 292 HB2 -0.23 0.07 0.08 -0.04 3.06 2.94 3kqxH1 TYR 292 HB3 -0.57 0.03 0.08 -0.04 2.98 2.49 3kqxH1 TYR 292 HD2 -0.16 0.07 -0.07 -0.04 7.15 6.95 3kqxH1 TYR 292 HE2 -0.09 0.03 -0.10 -0.04 6.85 6.64 3kqxH1 TYR 293 H -0.54 0.73 -0.14 -0.55 8.29 7.79 3kqxH1 TYR 293 HA -0.56 0.03 0.45 -0.75 4.56 3.73 3kqxH1 TYR 293 HB2 -1.44 0.07 0.09 -0.04 3.06 1.74 3kqxH1 TYR 293 HB3 -0.56 0.10 0.18 -0.04 2.98 2.66 3kqxH1 TYR 293 HD2 -0.22 0.02 -0.13 -0.04 7.15 6.77 3kqxH1 TYR 293 HE2 -0.08 -0.05 -0.16 -0.04 6.85 6.51 3kqxH1 ALA 294 H -0.13 0.53 -0.07 -0.55 8.40 8.18 3kqxH1 ALA 294 HA -0.20 -0.00 0.44 -0.75 4.34 3.82 3kqxH1 ALA 294 HB3 -0.05 0.02 0.00 -0.04 1.41 1.34 3kqxH1 SER 295 H -0.15 0.65 -0.15 -0.55 8.46 8.26 3kqxH1 SER 295 HA -0.06 -0.13 0.50 -0.75 4.49 4.04 3kqxH1 SER 295 HB2 0.09 -0.05 -0.08 -0.04 3.95 3.88 3kqxH1 SER 295 HB3 -0.12 0.15 0.14 -0.04 3.93 4.07 3kqxH1 GLN 296 H -0.48 0.59 -0.22 -0.55 8.47 7.82 3kqxH1 GLN 296 HA -0.26 0.00 0.50 -0.75 4.36 3.85 3kqxH1 GLN 296 HB2 -0.48 0.14 0.18 -0.04 2.15 1.95 3kqxH1 GLN 296 HB3 -0.29 -0.00 0.03 -0.04 2.02 1.71 3kqxH1 GLN 296 HG2 -0.43 -0.09 0.04 -0.04 2.40 1.88 3kqxH1 GLN 296 HG3 -1.10 0.21 0.05 -0.04 2.39 1.51 3kqxH1 GLN 296 HE21 0.09 0.29 0.03 -0.04 6.97 7.34 3kqxH1 GLN 296 HE22 -0.28 0.03 -0.20 -0.04 7.69 7.19 3kqxH1 LEU 297 H -0.38 0.45 -0.11 -0.55 8.37 7.78 3kqxH1 LEU 297 HA -0.14 0.06 0.45 -0.75 4.35 3.96 3kqxH1 LEU 297 HB2 -0.21 0.02 0.09 -0.04 1.64 1.51 3kqxH1 LEU 297 HB3 -0.14 -0.07 0.00 -0.04 1.64 1.40 3kqxH1 LEU 297 HG -0.75 0.21 0.05 -0.04 1.64 1.11 3kqxH1 LEU 297 HD13 -0.27 -0.04 -0.07 -0.04 0.93 0.52 3kqxH1 LEU 297 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 3kqxH1 ILE 298 H -0.08 0.39 -0.20 -0.55 8.25 7.81 3kqxH1 ILE 298 HA 0.05 0.04 0.30 -0.75 4.18 3.81 3kqxH1 ILE 298 HB 0.07 0.06 0.19 -0.04 1.89 2.17 3kqxH1 ILE 298 HG12 0.04 -0.13 -0.05 -0.04 1.49 1.30 3kqxH1 ILE 298 HG13 -0.02 0.12 -0.00 -0.04 1.21 1.26 3kqxH1 ILE 298 HG23 0.33 -0.04 -0.10 -0.04 0.93 1.08 3kqxH1 ILE 298 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 3kqxH1 ALA 299 H 0.04 0.67 0.04 -0.55 8.40 8.60 3kqxH1 ALA 299 HA 0.28 -0.05 0.39 -0.75 4.34 4.20 3kqxH1 ALA 299 HB3 0.06 -0.02 0.12 -0.04 1.41 1.53 3kqxH1 ALA 300 H 0.03 0.29 -0.52 -0.55 8.40 7.66 3kqxH1 ALA 300 HA -0.07 -0.04 0.45 -0.75 4.34 3.93 3kqxH1 ALA 300 HB3 0.09 0.03 0.09 -0.04 1.41 1.57 3kqxH1 PRO 301 HA -0.05 0.19 0.55 -0.51 4.44 4.61 3kqxH1 PRO 301 HB2 -0.02 -0.21 0.06 -0.04 2.28 2.07 3kqxH1 PRO 301 HB3 -0.11 0.01 0.20 -0.04 2.02 2.09 3kqxH1 PRO 301 HG2 -0.37 -0.01 0.12 -0.04 2.03 1.74 3kqxH1 PRO 301 HG3 -0.37 0.11 0.14 -0.04 2.03 1.88 3kqxH1 PRO 301 HD2 -0.93 0.02 0.25 -0.04 3.68 2.98 3kqxH1 PRO 301 HD3 -0.81 0.33 0.32 -0.04 3.65 3.44 3kqxH1 SER 302 H -0.04 0.09 0.22 -0.55 8.46 8.19 3kqxH1 SER 302 HA 0.01 0.42 0.32 -0.75 4.49 4.49 3kqxH1 SER 302 HB2 -0.18 -0.11 0.11 -0.04 3.95 3.73 3kqxH1 SER 302 HB3 0.02 -0.07 0.03 -0.04 3.93 3.87 3kqxH1 ASN 303 H -0.04 0.01 -0.21 -0.55 8.53 7.75 3kqxH1 ASN 303 HA -0.05 0.15 0.77 -0.75 4.76 4.88 3kqxH1 ASN 303 HB2 -0.13 0.05 0.06 -0.04 2.88 2.82 3kqxH1 ASN 303 HB3 -0.07 -0.06 0.06 -0.04 2.79 2.68 3kqxH1 ASN 303 HD21 0.03 0.03 -0.00 -0.04 7.03 7.04 3kqxH1 ASN 303 HD22 -0.14 0.01 -0.00 -0.04 7.74 7.56 3kqxH1 TYR 304 H 0.21 0.19 -0.28 -0.55 8.29 7.86 3kqxH1 TYR 304 HA 0.01 0.13 0.52 -0.75 4.56 4.47 3kqxH1 TYR 304 HB2 0.02 0.09 0.09 -0.04 3.06 3.23 3kqxH1 TYR 304 HB3 0.11 -0.01 -0.03 -0.04 2.98 3.01 3kqxH1 TYR 304 HD2 0.02 0.05 0.07 -0.04 7.15 7.25 3kqxH1 TYR 304 HE2 0.07 -0.02 0.03 -0.04 6.85 6.89 3kqxH1 CYS 305 H 0.07 0.66 -0.12 -0.55 8.50 8.56 3kqxH1 CYS 305 HA 0.00 0.02 0.47 -0.75 4.58 4.32 3kqxH1 CYS 305 HB2 0.04 -0.04 -0.09 -0.04 2.97 2.84 3kqxH1 CYS 305 HB3 0.02 0.20 -0.02 -0.04 2.97 3.13 3kqxH1 ASN 306 H -0.14 0.14 0.00 -0.55 8.53 7.99 3kqxH1 ASN 306 HA -0.21 0.19 0.74 -0.75 4.76 4.73 3kqxH1 ASN 306 HB2 -1.33 -0.07 0.12 -0.04 2.88 1.56 3kqxH1 ASN 306 HB3 -0.71 0.26 -0.10 -0.04 2.79 2.19 3kqxH1 ASN 306 HD21 -0.16 0.07 -0.10 -0.04 7.03 6.81 3kqxH1 ASN 306 HD22 -0.30 0.21 -0.30 -0.04 7.74 7.31 3kqxH1 PRO 307 HA -0.01 0.07 0.16 -0.51 4.44 4.15 3kqxH1 PRO 307 HB2 0.08 0.24 -0.08 -0.04 2.28 2.48 3kqxH1 PRO 307 HB3 0.07 0.03 -0.14 -0.04 2.02 1.94 3kqxH1 PRO 307 HG2 0.11 0.04 -0.09 -0.04 2.03 2.04 3kqxH1 PRO 307 HG3 0.04 -0.00 -0.22 -0.04 2.03 1.81 3kqxH1 PRO 307 HD2 -0.17 0.12 0.12 -0.04 3.68 3.72 3kqxH1 PRO 307 HD3 -0.14 0.13 0.11 -0.04 3.65 3.71 3kqxH1 VAL 308 H -0.06 0.11 -0.21 -0.55 8.24 7.53 3kqxH1 VAL 308 HA 0.04 0.12 0.41 -0.75 4.13 3.94 3kqxH1 VAL 308 HB 0.05 -0.03 0.04 -0.04 2.12 2.13 3kqxH1 VAL 308 HG13 0.06 0.08 -0.34 -0.04 0.97 0.72 3kqxH1 VAL 308 HG23 0.13 0.01 0.01 -0.04 0.95 1.06 3kqxH1 SER 309 H -0.08 0.06 -0.19 -0.55 8.46 7.70 3kqxH1 SER 309 HA 0.01 0.15 0.33 -0.75 4.49 4.22 3kqxH1 SER 309 HB2 0.02 -0.12 0.02 -0.04 3.95 3.82 3kqxH1 SER 309 HB3 -0.02 0.08 -0.04 -0.04 3.93 3.91 3kqxH1 LEU 310 H -0.03 0.54 -0.26 -0.55 8.37 8.07 3kqxH1 LEU 310 HA -0.01 0.07 0.44 -0.75 4.35 4.10 3kqxH1 LEU 310 HB2 -0.02 0.06 -0.06 -0.04 1.64 1.58 3kqxH1 LEU 310 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.60 3kqxH1 LEU 310 HG -0.01 -0.03 -0.23 -0.04 1.64 1.32 3kqxH1 LEU 310 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.80 3kqxH1 LEU 310 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.68 3kqxH1 SER 311 H 0.01 0.50 -0.17 -0.55 8.46 8.25 3kqxH1 SER 311 HA 0.03 -0.00 0.54 -0.75 4.49 4.30 3kqxH1 SER 311 HB2 0.06 -0.07 0.00 -0.04 3.95 3.89 3kqxH1 SER 311 HB3 0.04 0.01 0.05 -0.04 3.93 3.99 3kqxH1 ASN 312 H 0.02 0.56 -0.27 -0.55 8.53 8.29 3kqxH1 ASN 312 HA 0.01 0.01 0.40 -0.75 4.76 4.43 3kqxH1 ASN 312 HB2 0.03 0.08 0.14 -0.04 2.88 3.08 3kqxH1 ASN 312 HB3 0.02 -0.07 0.03 -0.04 2.79 2.74 3kqxH1 ASN 312 HD21 0.03 0.49 0.04 -0.04 7.03 7.55 3kqxH1 ASN 312 HD22 0.03 -0.06 0.00 -0.04 7.74 7.67 3kqxH1 ALA 313 H 0.03 0.44 -0.26 -0.55 8.40 8.07 3kqxH1 ALA 313 HA 0.08 0.03 0.41 -0.75 4.34 4.10 3kqxH1 ALA 313 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 3kqxH1 ALA 314 H 0.04 0.49 -0.21 -0.55 8.40 8.17 3kqxH1 ALA 314 HA 0.07 0.00 0.41 -0.75 4.34 4.07 3kqxH1 ALA 314 HB3 0.04 0.03 0.06 -0.04 1.41 1.49 3kqxH1 VAL 315 H -0.05 0.52 -0.21 -0.55 8.24 7.95 3kqxH1 VAL 315 HA -0.49 0.01 0.44 -0.75 4.13 3.33 3kqxH1 VAL 315 HB -0.12 0.16 0.14 -0.04 2.12 2.26 3kqxH1 VAL 315 HG13 -0.44 -0.01 -0.14 -0.04 0.97 0.34 3kqxH1 VAL 315 HG23 -0.09 0.03 -0.03 -0.04 0.95 0.82 3kqxH1 GLU 316 H -0.05 0.55 -0.13 -0.55 8.60 8.42 3kqxH1 GLU 316 HA -0.07 0.02 0.52 -0.75 4.29 4.01 3kqxH1 GLU 316 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 3kqxH1 GLU 316 HB3 0.07 0.13 0.19 -0.04 1.99 2.34 3kqxH1 GLU 316 HG2 0.06 0.01 -0.22 -0.04 2.34 2.15 3kqxH1 GLU 316 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 3kqxH1 LEU 317 H 0.04 0.56 -0.14 -0.55 8.37 8.28 3kqxH1 LEU 317 HA 0.02 0.02 0.49 -0.75 4.35 4.13 3kqxH1 LEU 317 HB2 0.10 0.02 0.05 -0.04 1.64 1.77 3kqxH1 LEU 317 HB3 0.03 0.09 0.11 -0.04 1.64 1.83 3kqxH1 LEU 317 HG -0.05 0.00 -0.24 -0.04 1.64 1.32 3kqxH1 LEU 317 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.71 3kqxH1 LEU 317 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 3kqxH1 ALA 318 H -0.08 0.55 -0.18 -0.55 8.40 8.15 3kqxH1 ALA 318 HA 0.01 -0.07 0.32 -0.75 4.34 3.84 3kqxH1 ALA 318 HB3 -0.01 0.02 0.00 -0.04 1.41 1.39 3kqxH1 GLN 319 H -0.11 0.46 -0.25 -0.55 8.47 8.03 3kqxH1 GLN 319 HA 0.07 0.03 0.49 -0.75 4.36 4.20 3kqxH1 GLN 319 HB2 -0.05 0.04 0.19 -0.04 2.15 2.28 3kqxH1 GLN 319 HB3 0.00 -0.08 0.03 -0.04 2.02 1.92 3kqxH1 GLN 319 HG2 0.13 -0.05 0.02 -0.04 2.40 2.45 3kqxH1 GLN 319 HG3 -0.21 0.23 0.06 -0.04 2.39 2.43 3kqxH1 GLN 319 HE21 0.05 -0.06 -0.04 -0.04 6.97 6.87 3kqxH1 GLN 319 HE22 0.16 -0.01 -0.03 -0.04 7.69 7.77 3kqxH1 LYS 320 H -0.05 0.50 -0.02 -0.55 8.42 8.28 3kqxH1 LYS 320 HA -0.06 -0.06 0.44 -0.75 4.32 3.90 3kqxH1 LYS 320 HB2 -0.08 0.05 0.16 -0.04 1.87 1.96 3kqxH1 LYS 320 HB3 -0.11 -0.09 0.01 -0.04 1.79 1.56 3kqxH1 LYS 320 HG2 -0.18 -0.08 0.04 -0.04 1.46 1.21 3kqxH1 LYS 320 HG3 -0.14 0.22 0.11 -0.04 1.46 1.60 3kqxH1 LYS 320 HD2 -0.45 -0.01 -0.06 -0.04 1.69 1.12 3kqxH1 LYS 320 HD3 -0.51 -0.05 -0.02 -0.04 1.68 1.06 3kqxH1 LYS 320 HE2 -0.38 0.00 -0.05 -0.04 2.99 2.52 3kqxH1 LYS 320 HE3 -1.36 -0.07 -0.04 -0.04 2.99 1.48 3kqxH1 LEU 321 H -0.01 0.48 -0.16 -0.55 8.37 8.14 3kqxH1 LEU 321 HA -0.00 0.04 0.53 -0.75 4.35 4.16 3kqxH1 LEU 321 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 3kqxH1 LEU 321 HB3 0.00 -0.10 0.13 -0.04 1.64 1.63 3kqxH1 LEU 321 HG 0.02 0.03 -0.01 -0.04 1.64 1.64 3kqxH1 LEU 321 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 3kqxH1 LEU 321 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3kqxH1 ASN 322 H 0.06 0.07 0.05 -0.55 8.53 8.16 3kqxH1 ASN 322 HA 0.05 0.67 1.33 -0.75 4.76 6.06 3kqxH1 ASN 322 HB2 0.03 -0.10 0.19 -0.04 2.88 2.96 3kqxH1 ASN 322 HB3 0.03 -0.07 0.18 -0.04 2.79 2.89 3kqxH1 ASN 322 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 3kqxH1 ASN 322 HD22 0.02 -0.07 -0.01 -0.04 7.74 7.64 3kqxH1 LEU 323 H 0.08 0.46 -0.24 -0.55 8.37 8.14 3kqxH1 LEU 323 HA 0.10 0.06 0.56 -0.75 4.35 4.31 3kqxH1 LEU 323 HB2 0.12 -0.06 0.03 -0.04 1.64 1.68 3kqxH1 LEU 323 HB3 0.15 0.05 0.02 -0.04 1.64 1.83 3kqxH1 LEU 323 HG 0.05 -0.00 0.00 -0.04 1.64 1.65 3kqxH1 LEU 323 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 3kqxH1 LEU 323 HD23 0.22 -0.01 -0.07 -0.04 0.89 0.98 3kqxH1 GLU 324 H 0.06 0.23 0.32 -0.55 8.60 8.67 3kqxH1 GLU 324 HA -0.02 0.08 0.66 -0.75 4.29 4.25 3kqxH1 GLU 324 HB2 0.03 -0.06 0.12 -0.04 2.09 2.14 3kqxH1 GLU 324 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.94 3kqxH1 TYR 325 H -0.31 0.27 0.22 -0.55 8.29 7.93 3kqxH1 TYR 325 HA 0.06 0.27 0.81 -0.75 4.56 4.94 3kqxH1 TYR 325 HB2 0.08 -0.04 -0.01 -0.04 3.06 3.05 3kqxH1 TYR 325 HB3 0.06 0.07 -0.19 -0.04 2.98 2.88 3kqxH1 TYR 325 HD2 0.05 0.09 -0.26 -0.04 7.15 6.99 3kqxH1 TYR 325 HE2 0.03 0.01 -0.06 -0.04 6.85 6.79 3kqxH1 LYS 326 H 0.18 0.64 0.33 -0.55 8.42 9.01 3kqxH1 LYS 326 HA 0.16 0.10 0.06 -0.75 4.32 3.88 3kqxH1 LYS 326 HB2 0.09 -0.01 0.06 -0.04 1.87 1.97 3kqxH1 LYS 326 HB3 0.00 0.10 0.23 -0.04 1.79 2.07 3kqxH1 LYS 326 HG2 0.02 0.05 0.00 -0.04 1.46 1.48 3kqxH1 LYS 326 HG3 0.18 -0.06 -0.18 -0.04 1.46 1.36 3kqxH1 LYS 326 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.65 3kqxH1 LYS 326 HD3 -0.02 0.03 -0.09 -0.04 1.68 1.56 3kqxH1 LYS 326 HE2 0.29 -0.02 -0.10 -0.04 2.99 3.12 3kqxH1 LYS 326 HE3 0.15 -0.04 -0.09 -0.04 2.99 2.97 3kqxH1 ILE 327 H 0.18 0.22 0.11 -0.55 8.25 8.21 3kqxH1 ILE 327 HA 0.20 0.34 0.96 -0.75 4.18 4.92 3kqxH1 ILE 327 HB 0.14 -0.03 0.08 -0.04 1.89 2.03 3kqxH1 ILE 327 HG12 0.20 -0.07 -0.21 -0.04 1.49 1.36 3kqxH1 ILE 327 HG13 0.10 0.05 -0.10 -0.04 1.21 1.22 3kqxH1 ILE 327 HG23 0.12 0.00 -0.20 -0.04 0.93 0.81 3kqxH1 ILE 327 HD13 0.11 0.03 -0.05 -0.04 0.88 0.93 3kqxH1 LEU 328 H 0.24 0.67 0.28 -0.55 8.37 9.02 3kqxH1 LEU 328 HA 0.12 0.13 0.95 -0.75 4.35 4.79 3kqxH1 LEU 328 HB2 0.15 -0.07 0.12 -0.04 1.64 1.80 3kqxH1 LEU 328 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.62 3kqxH1 LEU 328 HG 0.10 0.02 -0.06 -0.04 1.64 1.66 3kqxH1 LEU 328 HD13 0.22 -0.01 -0.26 -0.04 0.93 0.84 3kqxH1 LEU 328 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.69 3kqxH1 GLY 329 H 0.08 0.10 0.16 -0.55 8.43 8.23 3kqxH1 GLY 329 HA2 0.09 0.41 0.80 -0.51 4.01 4.80 3kqxH1 GLY 329 HA3 0.07 0.05 0.34 -0.51 4.01 3.95 3kqxH1 VAL 330 H 0.03 0.27 0.17 -0.55 8.24 8.16 3kqxH1 VAL 330 HA -0.00 0.05 0.24 -0.75 4.13 3.67 3kqxH1 VAL 330 HB 0.01 0.02 0.17 -0.04 2.12 2.27 3kqxH1 VAL 330 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 3kqxH1 VAL 330 HG23 -0.01 0.06 0.12 -0.04 0.95 1.08 3kqxH1 LYS 331 H 0.02 0.13 -0.08 -0.55 8.42 7.94 3kqxH1 LYS 331 HA 0.01 0.09 0.41 -0.75 4.32 4.09 3kqxH1 LYS 331 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 3kqxH1 LYS 331 HB3 0.02 -0.01 0.09 -0.04 1.79 1.86 3kqxH1 GLU 332 H 0.04 0.12 -0.14 -0.55 8.60 8.07 3kqxH1 GLU 332 HA 0.03 0.13 0.69 -0.75 4.29 4.38 3kqxH1 GLU 332 HB2 0.06 0.02 0.06 -0.04 2.09 2.18 3kqxH1 GLU 332 HB3 0.05 0.05 0.05 -0.04 1.99 2.09 3kqxH1 GLU 332 HG2 0.05 0.09 0.05 -0.04 2.34 2.48 3kqxH1 GLU 332 HG3 0.04 0.01 0.01 -0.04 2.34 2.35 3kqxH1 LEU 333 H 0.04 0.54 -0.14 -0.55 8.37 8.26 3kqxH1 LEU 333 HA 0.04 0.06 0.52 -0.75 4.35 4.21 3kqxH1 LEU 333 HB2 0.01 0.09 -0.03 -0.04 1.64 1.67 3kqxH1 LEU 333 HB3 0.06 -0.08 -0.06 -0.04 1.64 1.51 3kqxH1 LEU 333 HG 0.09 0.15 -0.22 -0.04 1.64 1.62 3kqxH1 LEU 333 HD13 0.12 -0.01 -0.33 -0.04 0.93 0.67 3kqxH1 LEU 333 HD23 0.12 -0.01 -0.09 -0.04 0.89 0.87 3kqxH1 GLU 334 H 0.01 0.63 -0.07 -0.55 8.60 8.62 3kqxH1 GLU 334 HA 0.01 -0.00 0.50 -0.75 4.29 4.04 3kqxH1 GLU 334 HB2 0.01 0.09 0.16 -0.04 2.09 2.30 3kqxH1 GLU 334 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 3kqxH1 GLU 334 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 3kqxH1 GLU 334 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 3kqxH1 GLU 335 H 0.02 0.40 -0.14 -0.55 8.60 8.33 3kqxH1 GLU 335 HA 0.01 0.02 0.39 -0.75 4.29 3.96 3kqxH1 GLU 335 HB2 0.02 0.08 0.20 -0.04 2.09 2.35 3kqxH1 GLU 335 HB3 0.01 -0.01 0.02 -0.04 1.99 1.98 3kqxH1 GLU 335 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 3kqxH1 GLU 335 HG3 0.01 0.03 0.11 -0.04 2.34 2.45 3kqxH1 LEU 336 H 0.02 0.38 -0.30 -0.55 8.37 7.92 3kqxH1 LEU 336 HA 0.01 0.14 0.63 -0.75 4.35 4.38 3kqxH1 LEU 336 HB2 0.03 -0.04 0.07 -0.04 1.64 1.67 3kqxH1 LEU 336 HB3 0.03 -0.06 0.09 -0.04 1.64 1.67 3kqxH1 LEU 336 HG 0.03 0.08 0.00 -0.04 1.64 1.71 3kqxH1 LEU 336 HD13 0.08 -0.03 -0.08 -0.04 0.93 0.85 3kqxH1 LEU 336 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 3kqxH1 LYS 337 H 0.02 0.34 -0.61 -0.55 8.42 7.62 3kqxH1 LYS 337 HA 0.02 0.05 0.27 -0.75 4.32 3.91 3kqxH1 LYS 337 HB2 0.02 0.21 -0.23 -0.04 1.87 1.83 3kqxH1 LYS 337 HB3 0.03 -0.09 0.12 -0.04 1.79 1.80 3kqxH1 LYS 337 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.38 3kqxH1 LYS 337 HG3 0.01 0.17 -0.23 -0.04 1.46 1.37 3kqxH1 LYS 337 HD2 0.01 0.05 -0.07 -0.04 1.69 1.64 3kqxH1 LYS 337 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.56 3kqxH1 LYS 337 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 3kqxH1 LYS 337 HE3 0.01 0.05 -0.00 -0.04 2.99 3.01 3kqxH1 MET 338 H 0.04 0.51 -0.16 -0.55 8.47 8.32 3kqxH1 MET 338 HA 0.06 -0.05 0.65 -0.75 4.52 4.43 3kqxH1 MET 338 HB2 0.12 0.07 0.12 -0.04 2.15 2.42 3kqxH1 MET 338 HB3 0.21 -0.18 0.14 -0.04 2.03 2.16 3kqxH1 MET 338 HG2 0.06 -0.06 0.00 -0.04 2.63 2.59 3kqxH1 MET 338 HG3 0.05 0.17 -0.18 -0.04 2.56 2.55 3kqxH1 MET 338 HE3 -0.00 -0.04 -0.11 -0.04 2.10 1.91 3kqxH1 GLY 339 H 0.04 0.73 0.08 -0.55 8.43 8.74 3kqxH1 GLY 339 HA2 0.01 0.03 0.19 -0.51 4.01 3.72 3kqxH1 GLY 339 HA3 0.03 0.25 0.28 -0.51 4.01 4.06 3kqxH1 ALA 340 H 0.05 0.06 -0.21 -0.55 8.40 7.75 3kqxH1 ALA 340 HA 0.02 0.11 0.43 -0.75 4.34 4.14 3kqxH1 ALA 340 HB3 0.02 -0.00 -0.00 -0.04 1.41 1.38 3kqxH1 TYR 341 H 0.14 0.06 -0.17 -0.55 8.29 7.77 3kqxH1 TYR 341 HA -0.05 0.02 0.28 -0.75 4.56 4.05 3kqxH1 TYR 341 HB2 0.01 0.01 0.14 -0.04 3.06 3.18 3kqxH1 TYR 341 HB3 0.01 0.06 0.10 -0.04 2.98 3.12 3kqxH1 TYR 341 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.06 3kqxH1 TYR 341 HE2 0.10 0.06 -0.40 -0.04 6.85 6.58 3kqxH1 LEU 342 H -0.06 0.51 -0.14 -0.55 8.37 8.13 3kqxH1 LEU 342 HA -0.36 0.03 0.32 -0.75 4.35 3.59 3kqxH1 LEU 342 HB2 -0.07 0.05 -0.02 -0.04 1.64 1.56 3kqxH1 LEU 342 HB3 -0.10 0.01 -0.08 -0.04 1.64 1.43 3kqxH1 LEU 342 HG -0.15 0.02 -0.06 -0.04 1.64 1.41 3kqxH1 LEU 342 HD13 -0.03 -0.02 -0.31 -0.04 0.93 0.53 3kqxH1 LEU 342 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 3kqxH1 SER 343 H -0.11 0.33 -0.48 -0.55 8.46 7.66 3kqxH1 SER 343 HA -0.09 0.06 0.36 -0.75 4.49 4.07 3kqxH1 SER 343 HB2 -0.19 0.10 0.12 -0.04 3.95 3.94 3kqxH1 SER 343 HB3 -0.11 -0.10 0.01 -0.04 3.93 3.69 3kqxH1 VAL 344 H -0.29 0.37 -0.25 -0.55 8.24 7.53 3kqxH1 VAL 344 HA -0.97 -0.02 0.32 -0.75 4.13 2.71 3kqxH1 VAL 344 HB -0.10 0.19 0.10 -0.04 2.12 2.27 3kqxH1 VAL 344 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.67 3kqxH1 VAL 344 HG23 -0.22 0.05 0.04 -0.04 0.95 0.77 3kqxH1 GLY 345 H -0.18 0.31 -0.28 -0.55 8.43 7.73 3kqxH1 GLY 345 HA2 -0.02 0.17 0.50 -0.51 4.01 4.15 3kqxH1 GLY 345 HA3 -0.10 -0.00 0.33 -0.51 4.01 3.73 3kqxH1 LYS 346 H -0.09 0.37 -0.42 -0.55 8.42 7.73 3kqxH1 LYS 346 HA -0.02 0.03 0.36 -0.75 4.32 3.94 3kqxH1 LYS 346 HB2 0.03 -0.05 0.22 -0.04 1.87 2.03 3kqxH1 LYS 346 HB3 0.04 0.38 0.07 -0.04 1.79 2.23 3kqxH1 LYS 346 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 3kqxH1 LYS 346 HG3 -0.05 0.18 0.10 -0.04 1.46 1.65 3kqxH1 LYS 346 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.56 3kqxH1 LYS 346 HD3 0.03 -0.06 0.11 -0.04 1.68 1.71 3kqxH1 LYS 346 HE2 0.06 0.23 -0.08 -0.04 2.99 3.17 3kqxH1 LYS 346 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 3kqxH1 GLY 347 H 0.05 0.15 -0.21 -0.55 8.43 7.88 3kqxH1 GLY 347 HA2 0.05 0.01 0.05 -0.51 4.01 3.61 3kqxH1 GLY 347 HA3 0.07 -0.07 0.12 -0.51 4.01 3.62 3kqxH1 SER 348 H 0.02 0.58 -0.56 -0.55 8.46 7.95 3kqxH1 SER 348 HA 0.02 0.03 0.60 -0.75 4.49 4.39 3kqxH1 SER 348 HB2 0.08 0.07 0.08 -0.04 3.95 4.13 3kqxH1 SER 348 HB3 0.05 0.29 0.16 -0.04 3.93 4.40 3kqxH1 MET 349 H -0.13 0.09 0.12 -0.55 8.47 8.01 3kqxH1 MET 349 HA -0.13 0.15 0.58 -0.75 4.52 4.37 3kqxH1 MET 349 HB2 -0.28 0.03 0.08 -0.04 2.15 1.94 3kqxH1 MET 349 HB3 -0.20 -0.02 0.08 -0.04 2.03 1.85 3kqxH1 MET 349 HG2 -0.52 -0.09 0.04 -0.04 2.63 2.03 3kqxH1 MET 349 HG3 -1.49 0.07 -0.26 -0.04 2.56 0.84 3kqxH1 MET 349 HE3 -0.27 0.00 -0.29 -0.04 2.10 1.51 3kqxH1 TYR 350 H -0.04 -0.03 -0.28 -0.55 8.29 7.39 3kqxH1 TYR 350 HA 0.01 0.23 0.73 -0.75 4.56 4.78 3kqxH1 TYR 350 HB2 0.02 -0.10 0.09 -0.04 3.06 3.02 3kqxH1 TYR 350 HB3 0.02 -0.00 0.03 -0.04 2.98 2.99 3kqxH1 TYR 350 HD2 0.01 -0.01 0.03 -0.04 7.15 7.13 3kqxH1 TYR 350 HE2 -0.01 0.14 -0.02 -0.04 6.85 6.92 3kqxH1 PRO 351 HA 0.02 0.04 0.51 -0.51 4.44 4.50 3kqxH1 PRO 351 HB2 0.05 0.06 -0.07 -0.04 2.28 2.28 3kqxH1 PRO 351 HB3 0.03 -0.08 0.11 -0.04 2.02 2.04 3kqxH1 PRO 351 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 3kqxH1 PRO 351 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 3kqxH1 PRO 351 HD2 0.13 0.07 0.21 -0.04 3.68 4.04 3kqxH1 PRO 351 HD3 0.04 0.30 0.28 -0.04 3.65 4.23 3kqxH1 ASN 352 H -0.03 0.05 0.17 -0.55 8.53 8.17 3kqxH1 ASN 352 HA 0.04 0.13 0.48 -0.75 4.76 4.65 3kqxH1 ASN 352 HB2 -0.18 -0.11 0.07 -0.04 2.88 2.61 3kqxH1 ASN 352 HB3 -0.24 0.03 -0.09 -0.04 2.79 2.44 3kqxH1 ASN 352 HD21 -0.54 0.06 -0.07 -0.04 7.03 6.43 3kqxH1 ASN 352 HD22 -1.52 -0.08 -0.26 -0.04 7.74 5.83 3kqxH1 LYS 353 H 0.18 0.44 0.22 -0.55 8.42 8.70 3kqxH1 LYS 353 HA 0.15 0.27 0.92 -0.75 4.32 4.90 3kqxH1 LYS 353 HB2 0.09 -0.00 0.09 -0.04 1.87 2.00 3kqxH1 LYS 353 HB3 0.10 -0.02 -0.06 -0.04 1.79 1.77 3kqxH1 LYS 353 HG2 0.08 0.15 -0.50 -0.04 1.46 1.15 3kqxH1 LYS 353 HG3 0.07 -0.00 -0.18 -0.04 1.46 1.31 3kqxH1 LYS 353 HD2 0.09 -0.04 -0.12 -0.04 1.69 1.58 3kqxH1 LYS 353 HD3 0.09 0.11 -0.01 -0.04 1.68 1.83 3kqxH1 LYS 353 HE2 0.07 -0.00 -0.14 -0.04 2.99 2.88 3kqxH1 LYS 353 HE3 0.07 0.11 -0.08 -0.04 2.99 3.05 3kqxH1 PHE 354 H 0.29 0.76 0.31 -0.55 8.34 9.14 3kqxH1 PHE 354 HA 0.01 0.11 0.97 -0.75 4.62 4.95 3kqxH1 PHE 354 HB2 0.13 -0.04 0.04 -0.04 3.15 3.24 3kqxH1 PHE 354 HB3 0.01 -0.09 0.18 -0.04 3.06 3.12 3kqxH1 PHE 354 HD2 -0.29 -0.05 -0.27 -0.04 7.28 6.63 3kqxH1 PHE 354 HE2 -0.47 -0.02 -0.13 -0.04 7.38 6.72 3kqxH1 PHE 354 HZ -0.43 0.03 -0.07 -0.04 7.32 6.80 3kqxH1 ILE 355 H -0.34 0.65 0.47 -0.55 8.25 8.48 3kqxH1 ILE 355 HA 0.12 0.17 0.87 -0.75 4.18 4.58 3kqxH1 ILE 355 HB -0.10 -0.11 0.21 -0.04 1.89 1.84 3kqxH1 ILE 355 HG12 0.04 0.04 -0.00 -0.04 1.49 1.53 3kqxH1 ILE 355 HG13 -0.02 0.03 0.02 -0.04 1.21 1.20 3kqxH1 ILE 355 HG23 0.09 0.02 -0.18 -0.04 0.93 0.83 3kqxH1 ILE 355 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.72 3kqxH1 HIS 356 H 0.29 0.52 0.24 -0.55 8.41 8.91 3kqxH1 HIS 356 HA 0.23 0.24 0.89 -0.75 4.63 5.23 3kqxH1 HIS 356 HB2 0.37 -0.05 -0.17 -0.04 3.26 3.37 3kqxH1 HIS 356 HB3 0.28 -0.01 0.10 -0.04 3.20 3.53 3kqxH1 HIS 356 HD2 0.36 0.25 -0.38 -0.04 6.97 7.15 3kqxH1 HIS 356 HE1 0.11 0.02 -0.11 -0.04 7.75 7.72 3kqxH1 LEU 357 H 0.40 0.60 0.27 -0.55 8.37 9.09 3kqxH1 LEU 357 HA 0.29 0.27 1.04 -0.75 4.35 5.20 3kqxH1 LEU 357 HB2 0.32 -0.04 0.17 -0.04 1.64 2.05 3kqxH1 LEU 357 HB3 0.24 0.03 -0.00 -0.04 1.64 1.87 3kqxH1 LEU 357 HG 0.12 0.11 0.00 -0.04 1.64 1.83 3kqxH1 LEU 357 HD13 0.17 -0.00 -0.17 -0.04 0.93 0.89 3kqxH1 LEU 357 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 3kqxH1 THR 358 H 0.22 0.84 0.26 -0.55 8.28 9.05 3kqxH1 THR 358 HA 0.27 0.29 0.99 -0.75 4.39 5.19 3kqxH1 THR 358 HB 0.08 -0.07 0.05 -0.04 4.32 4.34 3kqxH1 THR 358 HG23 -0.17 -0.00 -0.22 -0.04 1.22 0.78 3kqxH1 TYR 359 H 0.35 0.56 0.27 -0.55 8.29 8.92 3kqxH1 TYR 359 HA 0.10 0.16 0.84 -0.75 4.56 4.90 3kqxH1 TYR 359 HB2 0.27 0.01 0.01 -0.04 3.06 3.31 3kqxH1 TYR 359 HB3 0.27 -0.08 0.10 -0.04 2.98 3.23 3kqxH1 TYR 359 HD2 0.05 -0.07 -0.18 -0.04 7.15 6.91 3kqxH1 TYR 359 HE2 0.02 0.05 -0.10 -0.04 6.85 6.79 3kqxH1 LYS 360 H -0.51 0.27 0.11 -0.55 8.42 7.74 3kqxH1 LYS 360 HA -0.21 0.17 0.97 -0.75 4.32 4.49 3kqxH1 LYS 360 HB2 -0.11 -0.06 -0.11 -0.04 1.87 1.54 3kqxH1 LYS 360 HB3 -0.16 0.01 0.07 -0.04 1.79 1.68 3kqxH1 LYS 360 HG2 -0.10 0.20 -0.03 -0.04 1.46 1.49 3kqxH1 LYS 360 HG3 -0.07 -0.08 0.07 -0.04 1.46 1.35 3kqxH1 LYS 360 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.51 3kqxH1 LYS 360 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.56 3kqxH1 LYS 360 HE2 -0.03 0.09 -0.06 -0.04 2.99 2.95 3kqxH1 LYS 360 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.85 3kqxH1 SER 361 H -0.14 0.55 0.23 -0.55 8.46 8.55 3kqxH1 SER 361 HA -0.17 0.12 0.49 -0.75 4.49 4.18 3kqxH1 SER 361 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 3kqxH1 SER 361 HB3 0.02 -0.24 0.15 -0.04 3.93 3.82 3kqxH1 LYS 362 H -0.03 0.12 0.18 -0.55 8.42 8.13 3kqxH1 LYS 362 HA -0.05 0.15 0.55 -0.75 4.32 4.22 3kqxH1 LYS 362 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.92 3kqxH1 LYS 362 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 3kqxH1 GLY 363 H -0.01 -0.07 -0.10 -0.55 8.43 7.70 3kqxH1 GLY 363 HA2 -0.01 0.12 0.27 -0.51 4.01 3.88 3kqxH1 GLY 363 HA3 -0.00 -0.09 0.40 -0.51 4.01 3.80 3kqxH1 ASP 364 H -0.00 0.04 0.12 -0.55 8.40 8.01 3kqxH1 ASP 364 HA -0.01 0.11 0.56 -0.75 4.63 4.54 3kqxH1 ASP 364 HB2 -0.00 -0.06 0.03 -0.04 2.71 2.63 3kqxH1 ASP 364 HB3 -0.00 0.09 -0.13 -0.04 2.70 2.62 3kqxH1 VAL 365 H -0.01 0.21 0.04 -0.55 8.24 7.93 3kqxH1 VAL 365 HA -0.00 0.04 0.50 -0.75 4.13 3.92 3kqxH1 VAL 365 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 3kqxH1 VAL 365 HG13 0.00 -0.01 -0.30 -0.04 0.97 0.63 3kqxH1 VAL 365 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 3kqxH1 LYS 366 H -0.00 0.47 0.02 -0.55 8.42 8.36 3kqxH1 LYS 366 HA -0.01 0.11 0.75 -0.75 4.32 4.41 3kqxH1 LYS 366 HB2 -0.00 0.22 0.14 -0.04 1.87 2.19 3kqxH1 LYS 366 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 3kqxH1 LYS 366 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.28 3kqxH1 LYS 366 HG3 -0.00 -0.02 -0.14 -0.04 1.46 1.26 3kqxH1 LYS 366 HD2 -0.00 0.07 -0.00 -0.04 1.69 1.71 3kqxH1 LYS 366 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.62 3kqxH1 LYS 366 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3kqxH1 LYS 366 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3kqxH1 LYS 367 H -0.00 0.33 0.19 -0.55 8.42 8.39 3kqxH1 LYS 367 HA -0.05 0.10 0.84 -0.75 4.32 4.45 3kqxH1 LYS 367 HB2 -0.02 0.06 -0.14 -0.04 1.87 1.73 3kqxH1 LYS 367 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 3kqxH1 LYS 368 H -0.05 0.14 0.20 -0.55 8.42 8.15 3kqxH1 LYS 368 HA 0.04 0.36 1.05 -0.75 4.32 5.01 3kqxH1 LYS 368 HB2 0.01 -0.10 0.22 -0.04 1.87 1.96 3kqxH1 LYS 368 HB3 0.09 0.05 -0.02 -0.04 1.79 1.87 3kqxH1 LYS 368 HG2 0.07 0.04 -0.03 -0.04 1.46 1.49 3kqxH1 LYS 368 HG3 0.02 -0.08 -0.28 -0.04 1.46 1.08 3kqxH1 LYS 368 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.58 3kqxH1 LYS 368 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 3kqxH1 LYS 368 HE2 0.09 -0.08 -0.27 -0.04 2.99 2.69 3kqxH1 LYS 368 HE3 0.13 -0.05 -0.09 -0.04 2.99 2.93 3kqxH1 ILE 369 H 0.07 0.80 0.46 -0.55 8.25 9.03 3kqxH1 ILE 369 HA 0.17 0.16 1.08 -0.75 4.18 4.84 3kqxH1 ILE 369 HB 0.06 0.02 0.05 -0.04 1.89 1.98 3kqxH1 ILE 369 HG12 0.41 -0.04 -0.12 -0.04 1.49 1.69 3kqxH1 ILE 369 HG13 0.12 -0.10 -0.55 -0.04 1.21 0.63 3kqxH1 ILE 369 HG23 0.26 -0.02 -0.26 -0.04 0.93 0.87 3kqxH1 ILE 369 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.66 3kqxH1 ALA 370 H 0.16 0.68 0.40 -0.55 8.40 9.09 3kqxH1 ALA 370 HA 0.10 0.25 1.12 -0.75 4.34 5.06 3kqxH1 ALA 370 HB3 0.11 -0.01 0.10 -0.04 1.41 1.57 3kqxH1 LEU 371 H -0.04 0.85 0.35 -0.55 8.37 8.98 3kqxH1 LEU 371 HA 0.06 0.24 1.08 -0.75 4.35 4.97 3kqxH1 LEU 371 HB2 -0.04 -0.01 0.20 -0.04 1.64 1.76 3kqxH1 LEU 371 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 3kqxH1 LEU 371 HG -0.07 0.00 -0.19 -0.04 1.64 1.34 3kqxH1 LEU 371 HD13 0.05 0.00 -0.11 -0.04 0.93 0.83 3kqxH1 LEU 371 HD23 0.11 0.00 -0.09 -0.04 0.89 0.88 3kqxH1 VAL 372 H 0.08 0.66 0.31 -0.55 8.24 8.74 3kqxH1 VAL 372 HA 0.02 0.32 0.98 -0.75 4.13 4.70 3kqxH1 VAL 372 HB 0.12 -0.09 0.05 -0.04 2.12 2.15 3kqxH1 VAL 372 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 3kqxH1 VAL 372 HG23 0.11 0.03 -0.27 -0.04 0.95 0.78 3kqxH1 GLY 373 H -0.02 0.66 0.32 -0.55 8.43 8.85 3kqxH1 GLY 373 HA2 0.02 0.23 0.89 -0.51 4.01 4.64 3kqxH1 GLY 373 HA3 0.01 0.14 -0.11 -0.51 4.01 3.54 3kqxH1 LYS 374 H 0.01 0.48 0.30 -0.55 8.42 8.65 3kqxH1 LYS 374 HA -0.04 0.07 0.56 -0.75 4.32 4.15 3kqxH1 LYS 374 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 3kqxH1 LYS 374 HB3 -0.02 -0.19 0.29 -0.04 1.79 1.83 3kqxH1 LYS 374 HG2 -0.04 0.19 -0.10 -0.04 1.46 1.48 3kqxH1 LYS 374 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 3kqxH1 LYS 374 HD2 0.01 -0.10 -0.08 -0.04 1.69 1.47 3kqxH1 LYS 374 HD3 -0.03 -0.17 -0.11 -0.04 1.68 1.33 3kqxH1 LYS 374 HE2 -0.05 0.20 0.10 -0.04 2.99 3.20 3kqxH1 LYS 374 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.88 3kqxH1 GLY 375 H -0.06 0.21 0.08 -0.55 8.43 8.12 3kqxH1 GLY 375 HA2 -0.04 0.13 0.86 -0.51 4.01 4.45 3kqxH1 GLY 375 HA3 -0.05 0.04 0.19 -0.51 4.01 3.68 3kqxH1 ILE 376 H -0.03 0.45 -0.09 -0.55 8.25 8.03 3kqxH1 ILE 376 HA 0.03 0.28 0.89 -0.75 4.18 4.62 3kqxH1 ILE 376 HB -0.02 0.05 0.07 -0.04 1.89 1.94 3kqxH1 ILE 376 HG12 -0.01 -0.08 -0.05 -0.04 1.49 1.31 3kqxH1 ILE 376 HG13 -0.00 -0.09 -0.08 -0.04 1.21 1.00 3kqxH1 ILE 376 HG23 0.00 -0.04 -0.26 -0.04 0.93 0.60 3kqxH1 ILE 376 HD13 0.04 0.03 -0.20 -0.04 0.88 0.70 3kqxH1 THR 377 H 0.05 0.56 0.30 -0.55 8.28 8.64 3kqxH1 THR 377 HA 0.03 0.08 0.01 -0.75 4.39 3.76 3kqxH1 THR 377 HB 0.01 0.42 0.06 -0.04 4.32 4.77 3kqxH1 THR 377 HG23 -0.01 -0.03 -0.32 -0.04 1.22 0.82 3kqxH1 PHE 378 H 0.13 0.06 0.08 -0.55 8.34 8.06 3kqxH1 PHE 378 HA 0.02 0.31 0.27 -0.75 4.62 4.46 3kqxH1 PHE 378 HB2 0.01 0.14 0.07 -0.04 3.15 3.33 3kqxH1 PHE 378 HB3 0.03 -0.11 0.04 -0.04 3.06 2.97 3kqxH1 PHE 378 HD2 -0.00 0.02 -0.15 -0.04 7.28 7.11 3kqxH1 PHE 378 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.27 3kqxH1 PHE 378 HZ -0.03 0.02 -0.05 -0.04 7.32 7.22 3kqxH1 ASP 379 H -0.67 0.36 0.06 -0.55 8.40 7.60 3kqxH1 ASP 379 HA -0.16 0.12 1.07 -0.75 4.63 4.91 3kqxH1 ASP 379 HB2 -0.11 0.03 0.04 -0.04 2.71 2.63 3kqxH1 ASP 379 HB3 -0.20 0.06 0.24 -0.04 2.70 2.77 3kqxH1 SER 380 H -0.08 0.63 0.19 -0.55 8.46 8.65 3kqxH1 SER 380 HA -0.14 0.15 0.61 -0.75 4.49 4.35 3kqxH1 SER 380 HB2 0.08 0.01 0.14 -0.04 3.95 4.14 3kqxH1 SER 380 HB3 0.27 0.04 0.15 -0.04 3.93 4.35 3kqxH1 GLY 381 H -0.07 0.06 -0.30 -0.55 8.43 7.57 3kqxH1 GLY 381 HA2 -0.02 -0.05 0.27 -0.51 4.01 3.70 3kqxH1 GLY 381 HA3 -0.03 0.24 0.65 -0.51 4.01 4.36 3kqxH1 GLY 382 H -0.00 0.02 -0.44 -0.55 8.43 7.47 3kqxH1 GLY 382 HA2 -0.00 0.16 -0.03 -0.51 4.01 3.63 3kqxH1 GLY 382 HA3 0.06 0.09 0.39 -0.51 4.01 4.04 3kqxH1 TYR 383 H 0.11 0.23 0.09 -0.55 8.29 8.17 3kqxH1 TYR 383 HA -0.02 0.07 0.28 -0.75 4.56 4.14 3kqxH1 TYR 383 HB2 -0.10 0.01 0.17 -0.04 3.06 3.11 3kqxH1 TYR 383 HB3 -0.06 0.02 0.06 -0.04 2.98 2.97 3kqxH1 TYR 383 HD2 -0.02 0.08 0.08 -0.04 7.15 7.24 3kqxH1 TYR 383 HE2 0.00 0.06 0.03 -0.04 6.85 6.90 3kqxH1 ASN 384 H 0.02 0.06 -0.43 -0.55 8.53 7.63 3kqxH1 ASN 384 HA 0.01 0.18 0.73 -0.75 4.76 4.93 3kqxH1 ASN 384 HB2 -0.02 -0.11 0.10 -0.04 2.88 2.81 3kqxH1 ASN 384 HB3 -0.01 0.05 0.16 -0.04 2.79 2.94 3kqxH1 ASN 384 HD21 -0.02 0.08 0.07 -0.04 7.03 7.12 3kqxH1 ASN 384 HD22 -0.01 0.07 0.07 -0.04 7.74 7.83 3kqxH1 LEU 385 H -0.00 0.31 -0.59 -0.55 8.37 7.54 3kqxH1 LEU 385 HA -0.02 0.11 0.21 -0.75 4.35 3.89 3kqxH1 LEU 385 HB2 -0.04 0.06 0.01 -0.04 1.64 1.63 3kqxH1 LEU 385 HB3 -0.01 -0.08 -0.03 -0.04 1.64 1.48 3kqxH1 LEU 385 HG -0.01 0.00 -0.36 -0.04 1.64 1.23 3kqxH1 LEU 385 HD13 -0.01 0.03 0.00 -0.04 0.93 0.91 3kqxH1 LEU 385 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 3kqxH1 LYS 386 H -0.02 0.73 0.36 -0.55 8.42 8.93 3kqxH1 LYS 386 HA -0.02 -0.00 0.61 -0.75 4.32 4.15 3kqxH1 LYS 386 HB2 -0.04 0.04 0.25 -0.04 1.87 2.09 3kqxH1 LYS 386 HB3 -0.03 -0.10 0.05 -0.04 1.79 1.67 3kqxH1 LYS 386 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 3kqxH1 LYS 386 HG3 -0.05 0.03 -0.09 -0.04 1.46 1.31 3kqxH1 LYS 386 HD2 -0.12 0.05 0.03 -0.04 1.69 1.61 3kqxH1 LYS 386 HD3 -0.06 0.12 -0.02 -0.04 1.68 1.68 3kqxH1 LYS 386 HE2 -0.09 -0.16 -0.17 -0.04 2.99 2.54 3kqxH1 LYS 386 HE3 -0.11 0.01 0.05 -0.04 2.99 2.91 3kqxH1 ALA 387 H -0.01 0.33 0.23 -0.55 8.40 8.40 3kqxH1 ALA 387 HA -0.01 0.15 0.74 -0.75 4.34 4.47 3kqxH1 ALA 387 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.32 3kqxH1 ALA 388 H -0.01 0.01 0.10 -0.55 8.40 7.95 3kqxH1 ALA 388 HA -0.01 0.18 0.61 -0.75 4.34 4.37 3kqxH1 ALA 388 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3kqxH1 PRO 389 HA -0.01 0.02 0.47 -0.51 4.44 4.41 3kqxH1 PRO 389 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 3kqxH1 PRO 389 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 3kqxH1 PRO 389 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 3kqxH1 PRO 389 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 3kqxH1 PRO 389 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 3kqxH1 PRO 389 HD3 -0.01 0.18 0.26 -0.04 3.65 4.04 3kqxH1 GLY 390 H -0.01 0.11 0.17 -0.55 8.43 8.15 3kqxH1 GLY 390 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 3kqxH1 GLY 390 HA3 0.00 0.16 0.58 -0.51 4.01 4.25 3kqxH1 SER 391 H -0.01 0.44 -0.28 -0.55 8.46 8.06 3kqxH1 SER 391 HA -0.00 0.11 0.45 -0.75 4.49 4.30 3kqxH1 SER 391 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.91 3kqxH1 SER 391 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 3kqxH1 MET 392 H -0.03 0.00 -0.22 -0.55 8.47 7.68 3kqxH1 MET 392 HA -0.05 -0.02 0.29 -0.75 4.52 3.99 3kqxH1 MET 392 HB2 -0.07 0.19 -0.35 -0.04 2.15 1.87 3kqxH1 MET 392 HB3 -0.12 -0.06 0.13 -0.04 2.03 1.94 3kqxH1 MET 392 HG2 -0.05 -0.05 -0.05 -0.04 2.63 2.44 3kqxH1 MET 392 HG3 -0.04 0.22 -0.27 -0.04 2.56 2.43 3kqxH1 MET 392 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 3kqxH1 ILE 393 H -0.03 0.13 -0.09 -0.55 8.25 7.72 3kqxH1 ILE 393 HA -0.09 0.14 0.45 -0.75 4.18 3.93 3kqxH1 ILE 393 HB -0.01 0.19 0.17 -0.04 1.89 2.20 3kqxH1 ILE 393 HG12 0.24 -0.05 -0.00 -0.04 1.49 1.63 3kqxH1 ILE 393 HG13 -0.07 0.07 0.18 -0.04 1.21 1.35 3kqxH1 ILE 393 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.90 3kqxH1 ILE 393 HD13 0.10 0.00 0.08 -0.04 0.88 1.02 3kqxH1 ASP 394 H -0.03 0.03 -0.24 -0.55 8.40 7.62 3kqxH1 ASP 394 HA 0.04 0.10 0.51 -0.75 4.63 4.53 3kqxH1 ASP 394 HB2 -0.06 0.08 0.10 -0.04 2.71 2.79 3kqxH1 ASP 394 HB3 -0.02 -0.00 0.09 -0.04 2.70 2.73 3kqxH1 LEU 395 H -0.17 0.47 -0.38 -0.55 8.37 7.73 3kqxH1 LEU 395 HA -0.52 0.17 0.54 -0.75 4.35 3.79 3kqxH1 LEU 395 HB2 -0.45 -0.05 0.04 -0.04 1.64 1.14 3kqxH1 LEU 395 HB3 -0.37 0.26 0.13 -0.04 1.64 1.62 3kqxH1 LEU 395 HG -1.46 -0.09 -0.03 -0.04 1.64 0.02 3kqxH1 LEU 395 HD13 -1.44 0.01 0.01 -0.04 0.93 -0.54 3kqxH1 LEU 395 HD23 -0.67 -0.00 -0.02 -0.04 0.89 0.16 3kqxH1 MET 396 H -0.07 0.52 -0.27 -0.55 8.47 8.11 3kqxH1 MET 396 HA 0.03 0.02 0.06 -0.75 4.52 3.88 3kqxH1 MET 396 HB2 -0.60 0.19 0.19 -0.04 2.15 1.89 3kqxH1 MET 396 HB3 -0.51 -0.33 0.26 -0.04 2.03 1.41 3kqxH1 MET 396 HG2 -0.16 0.11 0.14 -0.04 2.63 2.68 3kqxH1 MET 396 HG3 -0.23 0.13 0.15 -0.04 2.56 2.58 3kqxH1 MET 396 HE3 -0.03 0.04 -0.03 -0.04 2.10 2.03 3kqxH1 LYS 397 H 0.13 0.18 -0.24 -0.55 8.42 7.94 3kqxH1 LYS 397 HA 0.21 0.24 0.80 -0.75 4.32 4.82 3kqxH1 LYS 397 HB2 0.06 0.23 0.19 -0.04 1.87 2.31 3kqxH1 LYS 397 HB3 0.08 -0.18 0.19 -0.04 1.79 1.84 3kqxH1 LYS 397 HG2 -0.13 -0.09 -0.04 -0.04 1.46 1.17 3kqxH1 LYS 397 HG3 0.02 0.13 -0.27 -0.04 1.46 1.30 3kqxH1 LYS 397 HD2 -0.02 0.22 -0.24 -0.04 1.69 1.62 3kqxH1 LYS 397 HD3 -0.07 -0.16 0.03 -0.04 1.68 1.44 3kqxH1 LYS 397 HE2 -0.30 -0.11 -0.01 -0.04 2.99 2.53 3kqxH1 LYS 397 HE3 0.12 0.02 -0.04 -0.04 2.99 3.05 3kqxH1 PHE 398 H 0.22 0.49 -0.06 -0.55 8.34 8.43 3kqxH1 PHE 398 HA 0.02 0.21 0.44 -0.75 4.62 4.54 3kqxH1 PHE 398 HB2 0.12 -0.06 0.06 -0.04 3.15 3.23 3kqxH1 PHE 398 HB3 -0.19 0.17 0.09 -0.04 3.06 3.09 3kqxH1 PHE 398 HD2 0.04 0.00 -0.14 -0.04 7.28 7.14 3kqxH1 PHE 398 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 3kqxH1 PHE 398 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.29 3kqxH1 ASP 399 H 0.12 0.47 -0.52 -0.55 8.40 7.92 3kqxH1 ASP 399 HA -0.31 -0.04 0.41 -0.75 4.63 3.94 3kqxH1 ASP 399 HB2 0.00 0.18 0.14 -0.04 2.71 3.00 3kqxH1 ASP 399 HB3 -0.03 0.16 0.08 -0.04 2.70 2.86 3kqxH1 MET 400 H -0.03 0.33 -0.63 -0.55 8.47 7.58 3kqxH1 MET 400 HA -0.05 0.08 0.84 -0.75 4.52 4.65 3kqxH1 MET 400 HB2 -0.03 -0.07 0.02 -0.04 2.15 2.04 3kqxH1 MET 400 HB3 -0.02 -0.11 -0.45 -0.04 2.03 1.41 3kqxH1 MET 400 HG2 0.00 0.02 -0.14 -0.04 2.63 2.48 3kqxH1 MET 400 HG3 0.02 0.16 -0.10 -0.04 2.56 2.60 3kqxH1 MET 400 HE3 -0.04 -0.07 -0.28 -0.04 2.10 1.67 3kqxH1 SER 401 H -0.17 0.51 -0.06 -0.55 8.46 8.19 3kqxH1 SER 401 HA -0.03 0.11 0.41 -0.75 4.49 4.23 3kqxH1 SER 401 HB2 -0.24 -0.15 0.07 -0.04 3.95 3.59 3kqxH1 SER 401 HB3 -0.05 -0.04 -0.01 -0.04 3.93 3.79 3kqxH1 GLY 402 H -0.08 0.11 -0.23 -0.55 8.43 7.69 3kqxH1 GLY 402 HA2 0.01 0.06 0.31 -0.51 4.01 3.87 3kqxH1 GLY 402 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 3kqxH1 CYS 403 H -0.03 0.59 -0.22 -0.55 8.50 8.30 3kqxH1 CYS 403 HA -0.00 0.01 0.47 -0.75 4.58 4.31 3kqxH1 CYS 403 HB2 -0.05 -0.05 -0.29 -0.04 2.97 2.54 3kqxH1 CYS 403 HB3 -0.03 0.17 0.03 -0.04 2.97 3.10 3kqxH1 ALA 404 H -0.02 0.59 -0.20 -0.55 8.40 8.22 3kqxH1 ALA 404 HA -0.02 0.04 0.32 -0.75 4.34 3.93 3kqxH1 ALA 404 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3kqxH1 ALA 405 H 0.01 0.52 -0.21 -0.55 8.40 8.18 3kqxH1 ALA 405 HA 0.02 0.02 0.47 -0.75 4.34 4.10 3kqxH1 ALA 405 HB3 0.03 0.01 -0.06 -0.04 1.41 1.36 3kqxH1 VAL 406 H 0.06 0.49 -0.25 -0.55 8.24 7.99 3kqxH1 VAL 406 HA 0.17 0.01 0.48 -0.75 4.13 4.03 3kqxH1 VAL 406 HB 0.09 0.11 0.10 -0.04 2.12 2.38 3kqxH1 VAL 406 HG13 0.27 0.02 -0.11 -0.04 0.97 1.11 3kqxH1 VAL 406 HG23 0.08 -0.01 -0.25 -0.04 0.95 0.72 3kqxH1 LEU 407 H 0.08 0.54 -0.18 -0.55 8.37 8.26 3kqxH1 LEU 407 HA 0.01 0.04 0.42 -0.75 4.35 4.07 3kqxH1 LEU 407 HB2 0.16 0.07 0.07 -0.04 1.64 1.89 3kqxH1 LEU 407 HB3 0.26 0.01 -0.05 -0.04 1.64 1.82 3kqxH1 LEU 407 HG 0.07 0.13 -0.05 -0.04 1.64 1.75 3kqxH1 LEU 407 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 3kqxH1 LEU 407 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 3kqxH1 GLY 408 H 0.12 0.70 -0.03 -0.55 8.43 8.66 3kqxH1 GLY 408 HA2 0.14 0.05 0.49 -0.51 4.01 4.18 3kqxH1 GLY 408 HA3 0.07 0.09 0.31 -0.51 4.01 3.97 3kqxH1 CYS 409 H 0.08 0.53 -0.35 -0.55 8.50 8.20 3kqxH1 CYS 409 HA 0.04 -0.02 0.45 -0.75 4.58 4.30 3kqxH1 CYS 409 HB2 0.08 -0.01 0.10 -0.04 2.97 3.10 3kqxH1 CYS 409 HB3 0.23 0.16 0.13 -0.04 2.97 3.44 3kqxH1 ALA 410 H -0.11 0.55 -0.15 -0.55 8.40 8.14 3kqxH1 ALA 410 HA -0.89 -0.05 0.34 -0.75 4.34 2.99 3kqxH1 ALA 410 HB3 -0.94 0.03 0.06 -0.04 1.41 0.52 3kqxH1 TYR 411 H -0.01 0.48 -0.33 -0.55 8.29 7.88 3kqxH1 TYR 411 HA -0.11 0.05 0.39 -0.75 4.56 4.14 3kqxH1 TYR 411 HB2 -0.22 -0.01 0.04 -0.04 3.06 2.82 3kqxH1 TYR 411 HB3 -0.10 0.11 0.18 -0.04 2.98 3.13 3kqxH1 TYR 411 HD2 0.05 -0.00 -0.05 -0.04 7.15 7.11 3kqxH1 TYR 411 HE2 0.13 0.07 0.01 -0.04 6.85 7.03 3kqxH1 CYS 412 H 0.04 0.47 0.00 -0.55 8.50 8.46 3kqxH1 CYS 412 HA -0.20 0.03 0.36 -0.75 4.58 4.02 3kqxH1 CYS 412 HB2 0.01 0.05 0.12 -0.04 2.97 3.11 3kqxH1 CYS 412 HB3 0.14 -0.05 -0.03 -0.04 2.97 2.99 3kqxH1 VAL 413 H -0.07 0.64 -0.08 -0.55 8.24 8.18 3kqxH1 VAL 413 HA -0.16 -0.00 0.37 -0.75 4.13 3.59 3kqxH1 VAL 413 HB 0.04 0.07 0.07 -0.04 2.12 2.26 3kqxH1 VAL 413 HG13 -0.46 -0.00 -0.16 -0.04 0.97 0.31 3kqxH1 VAL 413 HG23 0.07 -0.00 -0.04 -0.04 0.95 0.94 3kqxH1 GLY 414 H -0.20 0.64 -0.11 -0.55 8.43 8.21 3kqxH1 GLY 414 HA2 -0.03 -0.02 0.43 -0.51 4.01 3.89 3kqxH1 GLY 414 HA3 -0.09 0.07 0.33 -0.51 4.01 3.81 3kqxH1 THR 415 H -0.28 0.34 -0.38 -0.55 8.28 7.41 3kqxH1 THR 415 HA -0.13 0.09 0.62 -0.75 4.39 4.22 3kqxH1 THR 415 HB -0.32 0.01 0.17 -0.04 4.32 4.14 3kqxH1 THR 415 HG23 -0.08 -0.03 -0.05 -0.04 1.22 1.01 3kqxH1 LEU 416 H -0.13 0.65 0.12 -0.55 8.37 8.46 3kqxH1 LEU 416 HA -0.03 0.03 0.44 -0.75 4.35 4.03 3kqxH1 LEU 416 HB2 -0.03 0.03 0.04 -0.04 1.64 1.63 3kqxH1 LEU 416 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 3kqxH1 LEU 416 HG -0.02 0.09 0.08 -0.04 1.64 1.75 3kqxH1 LEU 416 HD13 0.11 -0.04 -0.04 -0.04 0.93 0.92 3kqxH1 LEU 416 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3kqxH1 LYS 417 H -0.14 0.46 -0.26 -0.55 8.42 7.93 3kqxH1 LYS 417 HA -0.02 0.08 0.31 -0.75 4.32 3.94 3kqxH1 LYS 417 HB2 0.04 0.06 -0.24 -0.04 1.87 1.70 3kqxH1 LYS 417 HB3 0.14 -0.12 0.09 -0.04 1.79 1.86 3kqxH1 LYS 417 HG2 0.16 0.06 -0.02 -0.04 1.46 1.61 3kqxH1 LYS 417 HG3 0.02 0.20 -0.32 -0.04 1.46 1.32 3kqxH1 LYS 417 HD2 0.05 -0.07 -0.01 -0.04 1.69 1.61 3kqxH1 LYS 417 HD3 0.10 -0.09 0.02 -0.04 1.68 1.66 3kqxH1 LYS 417 HE2 0.07 -0.03 0.06 -0.04 2.99 3.05 3kqxH1 LYS 417 HE3 0.03 0.15 0.08 -0.04 2.99 3.21 3kqxH1 PRO 418 HA 0.03 0.07 0.47 -0.51 4.44 4.49 3kqxH1 PRO 418 HB2 0.03 0.17 -0.07 -0.04 2.28 2.36 3kqxH1 PRO 418 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 3kqxH1 PRO 418 HG2 -0.05 -0.02 -0.08 -0.04 2.03 1.84 3kqxH1 PRO 418 HG3 -0.10 -0.03 -0.10 -0.04 2.03 1.75 3kqxH1 PRO 418 HD2 -0.60 0.18 0.14 -0.04 3.68 3.36 3kqxH1 PRO 418 HD3 -0.16 0.04 -0.06 -0.04 3.65 3.43 3kqxH1 GLU 419 H 0.04 0.09 0.19 -0.55 8.60 8.38 3kqxH1 GLU 419 HA 0.08 0.06 0.73 -0.75 4.29 4.41 3kqxH1 GLU 419 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 3kqxH1 GLU 419 HB3 0.03 -0.08 0.15 -0.04 1.99 2.04 3kqxH1 GLU 419 HG2 0.04 -0.02 0.07 -0.04 2.34 2.38 3kqxH1 GLU 419 HG3 0.03 0.10 0.07 -0.04 2.34 2.50 3kqxH1 ASN 420 H 0.03 0.05 0.18 -0.55 8.53 8.25 3kqxH1 ASN 420 HA 0.01 0.46 0.45 -0.75 4.76 4.93 3kqxH1 ASN 420 HB2 0.01 0.26 -0.09 -0.04 2.88 3.02 3kqxH1 ASN 420 HB3 0.00 -0.12 0.19 -0.04 2.79 2.82 3kqxH1 ASN 420 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.91 3kqxH1 ASN 420 HD22 0.00 0.12 -0.12 -0.04 7.74 7.71 3kqxH1 VAL 421 H 0.07 0.11 -0.19 -0.55 8.24 7.68 3kqxH1 VAL 421 HA 0.03 0.23 1.09 -0.75 4.13 4.73 3kqxH1 VAL 421 HB 0.05 0.16 -0.30 -0.04 2.12 1.99 3kqxH1 VAL 421 HG13 0.22 -0.01 -0.28 -0.04 0.97 0.86 3kqxH1 VAL 421 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 3kqxH1 GLU 422 H 0.03 0.66 0.42 -0.55 8.60 9.16 3kqxH1 GLU 422 HA -0.01 0.30 0.80 -0.75 4.29 4.63 3kqxH1 GLU 422 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 3kqxH1 GLU 422 HB3 0.02 -0.09 0.19 -0.04 1.99 2.07 3kqxH1 GLU 422 HG2 -0.27 -0.02 -0.27 -0.04 2.34 1.74 3kqxH1 GLU 422 HG3 -0.11 0.08 0.04 -0.04 2.34 2.30 3kqxH1 ILE 423 H -0.01 0.77 0.28 -0.55 8.25 8.75 3kqxH1 ILE 423 HA -0.09 0.23 1.01 -0.75 4.18 4.57 3kqxH1 ILE 423 HB -0.03 -0.05 0.07 -0.04 1.89 1.83 3kqxH1 ILE 423 HG12 -0.03 -0.01 -0.15 -0.04 1.49 1.26 3kqxH1 ILE 423 HG13 0.06 -0.10 -0.49 -0.04 1.21 0.63 3kqxH1 ILE 423 HG23 -0.70 -0.01 -0.21 -0.04 0.93 -0.03 3kqxH1 ILE 423 HD13 0.09 0.01 -0.15 -0.04 0.88 0.79 3kqxH1 HIS 424 H -0.01 0.75 0.48 -0.55 8.41 9.09 3kqxH1 HIS 424 HA 0.18 0.34 1.07 -0.75 4.63 5.47 3kqxH1 HIS 424 HB2 0.02 -0.11 0.22 -0.04 3.26 3.36 3kqxH1 HIS 424 HB3 0.03 0.01 0.03 -0.04 3.20 3.22 3kqxH1 HIS 424 HD2 0.06 -0.01 -0.19 -0.04 6.97 6.79 3kqxH1 HIS 424 HE1 0.17 -0.00 -0.11 -0.04 7.75 7.77 3kqxH1 PHE 425 H 0.44 0.75 0.25 -0.55 8.34 9.23 3kqxH1 PHE 425 HA 0.11 0.14 0.88 -0.75 4.62 5.00 3kqxH1 PHE 425 HB2 0.13 -0.09 0.15 -0.04 3.15 3.30 3kqxH1 PHE 425 HB3 0.08 -0.01 -0.07 -0.04 3.06 3.02 3kqxH1 PHE 425 HD2 0.11 0.09 -0.14 -0.04 7.28 7.30 3kqxH1 PHE 425 HE2 0.10 -0.03 -0.21 -0.04 7.38 7.20 3kqxH1 PHE 425 HZ 0.01 0.01 -0.12 -0.04 7.32 7.17 3kqxH1 LEU 426 H 0.09 0.70 0.39 -0.55 8.37 9.00 3kqxH1 LEU 426 HA -0.04 0.44 0.93 -0.75 4.35 4.92 3kqxH1 LEU 426 HB2 -0.00 -0.11 0.01 -0.04 1.64 1.50 3kqxH1 LEU 426 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.46 3kqxH1 LEU 426 HG 0.07 0.04 -0.30 -0.04 1.64 1.41 3kqxH1 LEU 426 HD13 0.17 -0.01 -0.12 -0.04 0.93 0.93 3kqxH1 LEU 426 HD23 -0.12 0.04 -0.19 -0.04 0.89 0.58 3kqxH1 SER 427 H -0.56 0.61 0.35 -0.55 8.46 8.32 3kqxH1 SER 427 HA -0.31 0.06 0.47 -0.75 4.49 3.95 3kqxH1 SER 427 HB2 -0.10 0.05 0.05 -0.04 3.95 3.91 3kqxH1 SER 427 HB3 -0.15 -0.02 0.07 -0.04 3.93 3.78 3kqxH1 ALA 428 H -0.42 0.18 0.07 -0.55 8.40 7.69 3kqxH1 ALA 428 HA -0.72 0.11 0.73 -0.75 4.34 3.71 3kqxH1 ALA 428 HB3 -0.98 -0.02 0.07 -0.04 1.41 0.44 3kqxH1 VAL 429 H -0.05 0.48 0.26 -0.55 8.24 8.38 3kqxH1 VAL 429 HA 0.00 0.24 0.61 -0.75 4.13 4.23 3kqxH1 VAL 429 HB 0.05 0.20 0.26 -0.04 2.12 2.59 3kqxH1 VAL 429 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 3kqxH1 VAL 429 HG23 -0.06 -0.01 -0.04 -0.04 0.95 0.79 3kqxH1 CYS 430 H 0.08 0.60 0.46 -0.55 8.50 9.10 3kqxH1 CYS 430 HA 0.10 0.11 0.38 -0.75 4.58 4.42 3kqxH1 CYS 430 HB2 0.04 -0.04 0.17 -0.04 2.97 3.09 3kqxH1 CYS 430 HB3 0.12 0.13 0.07 -0.04 2.97 3.25 3kqxH1 GLU 431 H 0.08 0.31 0.19 -0.55 8.60 8.64 3kqxH1 GLU 431 HA 0.10 0.02 0.91 -0.75 4.29 4.56 3kqxH1 GLU 431 HB2 0.15 0.01 -0.03 -0.04 2.09 2.18 3kqxH1 GLU 431 HB3 0.17 -0.00 0.09 -0.04 1.99 2.20 3kqxH1 GLU 431 HG2 0.22 0.06 0.01 -0.04 2.34 2.59 3kqxH1 GLU 431 HG3 0.18 -0.02 0.05 -0.04 2.34 2.51 3kqxH1 ASN 432 H 0.08 0.60 0.29 -0.55 8.53 8.95 3kqxH1 ASN 432 HA 0.07 0.32 0.85 -0.75 4.76 5.24 3kqxH1 ASN 432 HB2 0.04 -0.01 0.01 -0.04 2.88 2.89 3kqxH1 ASN 432 HB3 0.02 -0.15 0.30 -0.04 2.79 2.91 3kqxH1 ASN 432 HD21 0.12 0.42 -0.22 -0.04 7.03 7.31 3kqxH1 ASN 432 HD22 0.04 -0.13 -0.02 -0.04 7.74 7.58 3kqxH1 MET 433 H 0.09 0.29 0.16 -0.55 8.47 8.46 3kqxH1 MET 433 HA 0.08 0.10 0.74 -0.75 4.52 4.70 3kqxH1 MET 433 HB2 0.06 0.10 -0.36 -0.04 2.15 1.91 3kqxH1 MET 433 HB3 0.04 0.06 -0.01 -0.04 2.03 2.07 3kqxH1 MET 433 HG2 0.13 -0.12 -0.61 -0.04 2.63 1.98 3kqxH1 MET 433 HG3 0.10 0.01 -0.15 -0.04 2.56 2.48 3kqxH1 MET 433 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 3kqxH1 VAL 434 H -0.02 0.23 0.14 -0.55 8.24 8.03 3kqxH1 VAL 434 HA -0.25 0.14 0.92 -0.75 4.13 4.17 3kqxH1 VAL 434 HB -0.13 0.01 0.11 -0.04 2.12 2.06 3kqxH1 VAL 434 HG13 -0.53 0.01 -0.17 -0.04 0.97 0.25 3kqxH1 VAL 434 HG23 -0.22 -0.04 -0.30 -0.04 0.95 0.35 3kqxH1 SER 435 H -0.04 0.36 0.23 -0.55 8.46 8.46 3kqxH1 SER 435 HA 0.01 0.17 0.78 -0.75 4.49 4.69 3kqxH1 SER 435 HB2 0.01 0.26 -0.32 -0.04 3.95 3.86 3kqxH1 SER 435 HB3 0.05 -0.09 -0.12 -0.04 3.93 3.73 3kqxH1 LYS 436 H 0.05 0.21 0.15 -0.55 8.42 8.27 3kqxH1 LYS 436 HA 0.11 0.11 0.62 -0.75 4.32 4.41 3kqxH1 LYS 436 HB2 0.04 0.04 0.10 -0.04 1.87 2.00 3kqxH1 LYS 436 HB3 0.04 -0.01 0.14 -0.04 1.79 1.92 3kqxH1 LYS 436 HG2 0.02 -0.04 0.08 -0.04 1.46 1.47 3kqxH1 LYS 436 HG3 0.03 0.08 -0.23 -0.04 1.46 1.30 3kqxH1 LYS 436 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 3kqxH1 LYS 436 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 3kqxH1 LYS 436 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3kqxH1 LYS 436 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 3kqxH1 ASN 437 H 0.06 -0.03 -0.35 -0.55 8.53 7.66 3kqxH1 ASN 437 HA 0.05 0.20 0.58 -0.75 4.76 4.83 3kqxH1 ASN 437 HB2 0.03 0.01 -0.07 -0.04 2.88 2.81 3kqxH1 ASN 437 HB3 0.03 0.09 0.01 -0.04 2.79 2.88 3kqxH1 ASN 437 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.89 3kqxH1 ASN 437 HD22 0.02 0.07 -0.10 -0.04 7.74 7.68 3kqxH1 SER 438 H 0.17 0.21 -0.37 -0.55 8.46 7.92 3kqxH1 SER 438 HA 0.16 -0.06 0.30 -0.75 4.49 4.14 3kqxH1 SER 438 HB2 0.49 0.03 0.06 -0.04 3.95 4.49 3kqxH1 SER 438 HB3 0.32 0.06 0.15 -0.04 3.93 4.41 3kqxH1 TYR 439 H 0.37 0.13 0.21 -0.55 8.29 8.46 3kqxH1 TYR 439 HA 0.02 0.10 0.64 -0.75 4.56 4.57 3kqxH1 TYR 439 HB2 0.02 -0.04 0.10 -0.04 3.06 3.10 3kqxH1 TYR 439 HB3 0.02 0.16 0.15 -0.04 2.98 3.28 3kqxH1 TYR 439 HD2 0.04 -0.01 0.00 -0.04 7.15 7.14 3kqxH1 TYR 439 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 3kqxH1 ARG 440 H -0.01 0.12 0.15 -0.55 8.46 8.16 3kqxH1 ARG 440 HA -0.19 0.20 0.93 -0.75 4.34 4.52 3kqxH1 ARG 440 HB2 -0.10 -0.07 0.04 -0.04 1.90 1.73 3kqxH1 ARG 440 HB3 -0.18 0.16 -0.01 -0.04 1.80 1.73 3kqxH1 ARG 440 HG2 -0.41 -0.01 -0.02 -0.04 1.67 1.19 3kqxH1 ARG 440 HG3 -0.17 0.14 -0.20 -0.04 1.67 1.40 3kqxH1 ARG 440 HD2 -0.13 -0.00 -0.02 -0.04 3.22 3.03 3kqxH1 ARG 440 HD3 -0.14 0.02 -0.02 -0.04 3.22 3.04 3kqxH1 PRO 441 HA -0.14 -0.06 0.30 -0.51 4.44 4.04 3kqxH1 PRO 441 HB2 -0.08 0.08 -0.03 -0.04 2.28 2.21 3kqxH1 PRO 441 HB3 -0.07 0.10 -0.03 -0.04 2.02 1.98 3kqxH1 PRO 441 HG2 -0.06 0.12 0.01 -0.04 2.03 2.06 3kqxH1 PRO 441 HG3 -0.07 -0.14 0.01 -0.04 2.03 1.79 3kqxH1 PRO 441 HD2 -0.19 0.17 0.18 -0.04 3.68 3.80 3kqxH1 PRO 441 HD3 -0.11 0.08 0.19 -0.04 3.65 3.77 3kqxH1 GLY 442 H -0.06 0.61 0.19 -0.55 8.43 8.62 3kqxH1 GLY 442 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 3kqxH1 GLY 442 HA3 -0.05 0.14 0.71 -0.51 4.01 4.29 3kqxH1 ASP 443 H -0.05 0.45 -0.18 -0.55 8.40 8.08 3kqxH1 ASP 443 HA -0.00 0.04 0.28 -0.75 4.63 4.18 3kqxH1 ASP 443 HB2 0.07 -0.03 0.13 -0.04 2.71 2.84 3kqxH1 ASP 443 HB3 0.07 0.05 -0.01 -0.04 2.70 2.77 3kqxH1 ILE 444 H 0.02 0.16 0.22 -0.55 8.25 8.10 3kqxH1 ILE 444 HA 0.07 0.36 1.18 -0.75 4.18 5.03 3kqxH1 ILE 444 HB 0.03 0.00 0.14 -0.04 1.89 2.01 3kqxH1 ILE 444 HG12 0.07 -0.07 -0.07 -0.04 1.49 1.38 3kqxH1 ILE 444 HG13 0.03 0.14 -0.12 -0.04 1.21 1.21 3kqxH1 ILE 444 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 3kqxH1 ILE 444 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 3kqxH1 ILE 445 H 0.09 0.54 0.31 -0.55 8.25 8.64 3kqxH1 ILE 445 HA 0.06 0.19 0.82 -0.75 4.18 4.50 3kqxH1 ILE 445 HB 0.06 0.05 -0.11 -0.04 1.89 1.85 3kqxH1 ILE 445 HG12 0.12 0.13 0.03 -0.04 1.49 1.72 3kqxH1 ILE 445 HG13 0.11 -0.06 -0.19 -0.04 1.21 1.02 3kqxH1 ILE 445 HG23 0.11 0.00 -0.24 -0.04 0.93 0.75 3kqxH1 ILE 445 HD13 0.10 -0.01 -0.05 -0.04 0.88 0.88 3kqxH1 THR 446 H 0.05 0.20 0.07 -0.55 8.28 8.05 3kqxH1 THR 446 HA 0.08 0.27 1.02 -0.75 4.39 5.01 3kqxH1 THR 446 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 3kqxH1 THR 446 HG23 0.05 0.08 -0.24 -0.04 1.22 1.06 3kqxH1 ALA 447 H 0.12 0.61 0.18 -0.55 8.40 8.77 3kqxH1 ALA 447 HA 0.06 -0.21 0.59 -0.75 4.34 4.03 3kqxH1 ALA 447 HB3 0.16 0.01 0.07 -0.04 1.41 1.61 3kqxH1 SER 448 H 0.05 -0.01 0.22 -0.55 8.46 8.18 3kqxH1 SER 448 HA 0.04 0.31 0.46 -0.75 4.49 4.55 3kqxH1 SER 448 HB2 0.03 0.18 0.10 -0.04 3.95 4.22 3kqxH1 SER 448 HB3 0.05 -0.07 -0.11 -0.04 3.93 3.76 3kqxH1 ASN 449 H 0.11 -0.05 -0.30 -0.55 8.53 7.75 3kqxH1 ASN 449 HA 0.03 0.32 1.02 -0.75 4.76 5.38 3kqxH1 ASN 449 HB2 0.00 0.05 0.18 -0.04 2.88 3.08 3kqxH1 ASN 449 HB3 0.06 0.02 0.07 -0.04 2.79 2.90 3kqxH1 ASN 449 HD21 -0.24 0.06 -0.01 -0.04 7.03 6.79 3kqxH1 ASN 449 HD22 -0.04 0.06 0.02 -0.04 7.74 7.73 3kqxH1 GLY 450 H 0.05 0.47 -0.28 -0.55 8.43 8.12 3kqxH1 GLY 450 HA2 0.03 0.05 0.25 -0.51 4.01 3.82 3kqxH1 GLY 450 HA3 0.02 0.13 0.51 -0.51 4.01 4.16 3kqxH1 LYS 451 H 0.07 -0.02 -0.37 -0.55 8.42 7.56 3kqxH1 LYS 451 HA 0.01 0.11 0.48 -0.75 4.32 4.17 3kqxH1 LYS 451 HB2 0.14 -0.13 -0.01 -0.04 1.87 1.83 3kqxH1 LYS 451 HB3 -0.02 0.06 -0.10 -0.04 1.79 1.69 3kqxH1 LYS 451 HG2 -0.10 0.04 -0.05 -0.04 1.46 1.30 3kqxH1 LYS 451 HG3 -0.11 0.00 -0.09 -0.04 1.46 1.23 3kqxH1 LYS 451 HD2 -0.81 0.05 -0.06 -0.04 1.69 0.83 3kqxH1 LYS 451 HD3 -0.41 -0.03 -0.08 -0.04 1.68 1.12 3kqxH1 LYS 451 HE2 -0.20 -0.03 -0.02 -0.04 2.99 2.70 3kqxH1 LYS 451 HE3 -0.22 0.00 -0.01 -0.04 2.99 2.72 3kqxH1 THR 452 H 0.05 0.13 0.27 -0.55 8.28 8.17 3kqxH1 THR 452 HA 0.09 0.28 0.90 -0.75 4.39 4.90 3kqxH1 THR 452 HB 0.07 0.01 0.02 -0.04 4.32 4.37 3kqxH1 THR 452 HG23 0.05 0.05 -0.04 -0.04 1.22 1.24 3kqxH1 ILE 453 H 0.12 0.62 0.38 -0.55 8.25 8.81 3kqxH1 ILE 453 HA 0.18 0.40 1.15 -0.75 4.18 5.16 3kqxH1 ILE 453 HB 0.18 -0.07 0.05 -0.04 1.89 2.01 3kqxH1 ILE 453 HG12 0.49 0.07 -0.25 -0.04 1.49 1.76 3kqxH1 ILE 453 HG13 0.27 0.01 -0.61 -0.04 1.21 0.83 3kqxH1 ILE 453 HG23 0.26 -0.01 -0.33 -0.04 0.93 0.80 3kqxH1 ILE 453 HD13 0.26 -0.03 -0.13 -0.04 0.88 0.93 3kqxH1 GLU 454 H 0.13 0.69 0.39 -0.55 8.60 9.26 3kqxH1 GLU 454 HA 0.08 0.27 0.96 -0.75 4.29 4.84 3kqxH1 GLU 454 HB2 0.10 -0.10 0.06 -0.04 2.09 2.11 3kqxH1 GLU 454 HB3 0.08 -0.06 0.17 -0.04 1.99 2.14 3kqxH1 GLU 454 HG2 0.04 0.03 -0.29 -0.04 2.34 2.07 3kqxH1 GLU 454 HG3 0.05 0.18 -0.06 -0.04 2.34 2.47 3kqxH1 VAL 455 H 0.05 0.83 0.20 -0.55 8.24 8.77 3kqxH1 VAL 455 HA 0.03 -0.05 0.46 -0.75 4.13 3.81 3kqxH1 VAL 455 HB 0.00 0.08 0.16 -0.04 2.12 2.32 3kqxH1 VAL 455 HG13 -0.17 -0.02 -0.34 -0.04 0.97 0.40 3kqxH1 VAL 455 HG23 0.21 0.03 -0.07 -0.04 0.95 1.08 3kqxH1 GLY 456 H -0.02 0.05 0.22 -0.55 8.43 8.14 3kqxH1 GLY 456 HA2 -0.02 0.22 0.81 -0.51 4.01 4.51 3kqxH1 GLY 456 HA3 -0.01 0.04 0.28 -0.51 4.01 3.81 3kqxH1 ASN 457 H -0.05 0.10 0.04 -0.55 8.53 8.08 3kqxH1 ASN 457 HA -0.06 0.17 0.60 -0.75 4.76 4.72 3kqxH1 ASN 457 HB2 -0.03 0.18 -0.17 -0.04 2.88 2.81 3kqxH1 ASN 457 HB3 -0.04 -0.07 0.06 -0.04 2.79 2.70 3kqxH1 ASN 457 HD21 -0.02 0.07 0.01 -0.04 7.03 7.04 3kqxH1 ASN 457 HD22 -0.02 0.07 -0.01 -0.04 7.74 7.74 3kqxH1 THR 458 H -0.11 0.22 0.04 -0.55 8.28 7.89 3kqxH1 THR 458 HA -0.17 0.10 0.39 -0.75 4.39 3.95 3kqxH1 THR 458 HB -0.18 0.05 0.06 -0.04 4.32 4.20 3kqxH1 THR 458 HG23 -0.60 0.05 -0.20 -0.04 1.22 0.43 3kqxH1 ASP 459 H -0.02 -0.00 -0.42 -0.55 8.40 7.41 3kqxH1 ASP 459 HA 0.02 0.08 0.67 -0.75 4.63 4.65 3kqxH1 ASP 459 HB2 -0.01 0.31 0.12 -0.04 2.71 3.09 3kqxH1 ASP 459 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.63 3kqxH1 ALA 460 H -0.00 0.36 -0.35 -0.55 8.40 7.86 3kqxH1 ALA 460 HA -0.02 0.19 0.88 -0.75 4.34 4.64 3kqxH1 ALA 460 HB3 -0.07 0.02 0.11 -0.04 1.41 1.42 3kqxH1 GLU 461 H 0.03 0.30 -0.50 -0.55 8.60 7.89 3kqxH1 GLU 461 HA 0.07 0.15 0.42 -0.75 4.29 4.17 3kqxH1 GLU 461 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 3kqxH1 GLU 461 HB3 0.13 0.29 0.03 -0.04 1.99 2.40 3kqxH1 GLU 461 HG2 0.02 -0.04 -0.45 -0.04 2.34 1.82 3kqxH1 GLU 461 HG3 0.03 0.03 -0.08 -0.04 2.34 2.28 3kqxH1 GLY 462 H -0.00 0.17 -0.15 -0.55 8.43 7.90 3kqxH1 GLY 462 HA2 -0.00 0.09 0.28 -0.51 4.01 3.86 3kqxH1 GLY 462 HA3 -0.00 0.11 0.27 -0.51 4.01 3.88 3kqxH1 ARG 463 H -0.05 0.16 -0.25 -0.55 8.46 7.77 3kqxH1 ARG 463 HA 0.02 0.04 0.17 -0.75 4.34 3.82 3kqxH1 ARG 463 HB2 0.06 0.07 0.02 -0.04 1.90 2.01 3kqxH1 ARG 463 HB3 -0.07 -0.06 0.03 -0.04 1.80 1.67 3kqxH1 ARG 463 HG2 -0.26 0.13 -0.05 -0.04 1.67 1.45 3kqxH1 ARG 463 HG3 -0.83 0.02 -0.22 -0.04 1.67 0.59 3kqxH1 ARG 463 HD2 -0.60 0.25 0.06 -0.04 3.22 2.89 3kqxH1 ARG 463 HD3 -0.45 -0.01 0.04 -0.04 3.22 2.76 3kqxH1 LEU 464 H -0.05 0.21 -0.64 -0.55 8.37 7.35 3kqxH1 LEU 464 HA 0.02 0.09 0.40 -0.75 4.35 4.11 3kqxH1 LEU 464 HB2 -0.02 0.20 0.06 -0.04 1.64 1.84 3kqxH1 LEU 464 HB3 -0.00 -0.03 -0.15 -0.04 1.64 1.42 3kqxH1 LEU 464 HG -0.05 0.10 0.01 -0.04 1.64 1.67 3kqxH1 LEU 464 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.96 3kqxH1 LEU 464 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.72 3kqxH1 THR 465 H 0.00 0.48 -0.04 -0.55 8.28 8.17 3kqxH1 THR 465 HA 0.07 -0.01 0.49 -0.75 4.39 4.18 3kqxH1 THR 465 HB -0.08 0.06 0.06 -0.04 4.32 4.33 3kqxH1 THR 465 HG23 0.13 0.06 -0.01 -0.04 1.22 1.36 3kqxH1 LEU 466 H -0.02 0.54 -0.19 -0.55 8.37 8.15 3kqxH1 LEU 466 HA -0.03 0.03 0.24 -0.75 4.35 3.83 3kqxH1 LEU 466 HB2 0.02 0.05 -0.04 -0.04 1.64 1.62 3kqxH1 LEU 466 HB3 0.03 0.01 -0.14 -0.04 1.64 1.51 3kqxH1 LEU 466 HG 0.00 0.06 -0.06 -0.04 1.64 1.61 3kqxH1 LEU 466 HD13 0.07 -0.04 -0.23 -0.04 0.93 0.69 3kqxH1 LEU 466 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.65 3kqxH1 ALA 467 H -0.10 0.40 -0.36 -0.55 8.40 7.79 3kqxH1 ALA 467 HA -0.36 0.10 0.45 -0.75 4.34 3.78 3kqxH1 ALA 467 HB3 -1.16 0.04 0.05 -0.04 1.41 0.30 3kqxH1 ASP 468 H -0.11 0.38 -0.18 -0.55 8.40 7.94 3kqxH1 ASP 468 HA -0.03 0.03 0.67 -0.75 4.63 4.55 3kqxH1 ASP 468 HB2 0.06 0.10 0.18 -0.04 2.71 3.00 3kqxH1 ASP 468 HB3 0.07 0.08 0.04 -0.04 2.70 2.84 3kqxH1 ALA 469 H -0.02 0.50 -0.10 -0.55 8.40 8.23 3kqxH1 ALA 469 HA 0.23 0.06 0.42 -0.75 4.34 4.29 3kqxH1 ALA 469 HB3 0.02 0.00 -0.00 -0.04 1.41 1.39 3kqxH1 LEU 470 H 0.01 0.57 -0.24 -0.55 8.37 8.15 3kqxH1 LEU 470 HA 0.07 -0.01 0.48 -0.75 4.35 4.14 3kqxH1 LEU 470 HB2 -0.04 0.11 0.12 -0.04 1.64 1.79 3kqxH1 LEU 470 HB3 -0.07 0.07 -0.12 -0.04 1.64 1.48 3kqxH1 LEU 470 HG 0.03 0.07 -0.05 -0.04 1.64 1.66 3kqxH1 LEU 470 HD13 -0.18 -0.02 -0.17 -0.04 0.93 0.52 3kqxH1 LEU 470 HD23 0.13 -0.03 -0.11 -0.04 0.89 0.84 3kqxH1 VAL 471 H 0.03 0.38 -0.14 -0.55 8.24 7.96 3kqxH1 VAL 471 HA 0.03 0.13 0.54 -0.75 4.13 4.07 3kqxH1 VAL 471 HB 0.06 0.02 0.16 -0.04 2.12 2.31 3kqxH1 VAL 471 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.74 3kqxH1 VAL 471 HG23 0.14 0.03 0.09 -0.04 0.95 1.17 3kqxH1 TYR 472 H 0.14 0.49 -0.15 -0.55 8.29 8.23 3kqxH1 TYR 472 HA -0.07 0.05 0.38 -0.75 4.56 4.17 3kqxH1 TYR 472 HB2 -0.17 0.01 0.08 -0.04 3.06 2.94 3kqxH1 TYR 472 HB3 0.00 0.12 0.10 -0.04 2.98 3.16 3kqxH1 TYR 472 HD2 -0.18 0.01 -0.20 -0.04 7.15 6.74 3kqxH1 TYR 472 HE2 -0.26 0.00 -0.11 -0.04 6.85 6.44 3kqxH1 ALA 473 H 0.18 0.51 -0.24 -0.55 8.40 8.30 3kqxH1 ALA 473 HA 0.07 0.02 0.27 -0.75 4.34 3.94 3kqxH1 ALA 473 HB3 0.11 0.01 0.06 -0.04 1.41 1.55 3kqxH1 GLU 474 H 0.02 0.53 -0.26 -0.55 8.60 8.35 3kqxH1 GLU 474 HA 0.01 -0.01 0.32 -0.75 4.29 3.85 3kqxH1 GLU 474 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 3kqxH1 GLU 474 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 3kqxH1 GLU 474 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.28 3kqxH1 GLU 474 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3kqxH1 LYS 475 H -0.07 0.46 -0.26 -0.55 8.42 7.99 3kqxH1 LYS 475 HA -0.07 0.01 0.42 -0.75 4.32 3.93 3kqxH1 LYS 475 HB2 -0.22 0.14 0.11 -0.04 1.87 1.86 3kqxH1 LYS 475 HB3 -0.15 -0.05 0.06 -0.04 1.79 1.61 3kqxH1 LYS 475 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.33 3kqxH1 LYS 475 HG3 -0.06 0.13 0.04 -0.04 1.46 1.53 3kqxH1 LYS 475 HD2 -0.13 -0.03 -0.04 -0.04 1.69 1.46 3kqxH1 LYS 475 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.51 3kqxH1 LYS 475 HE2 -0.02 -0.05 -0.12 -0.04 2.99 2.76 3kqxH1 LYS 475 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.92 3kqxH1 LEU 476 H -0.14 0.33 -0.56 -0.55 8.37 7.45 3kqxH1 LEU 476 HA -0.16 0.05 0.47 -0.75 4.35 3.96 3kqxH1 LEU 476 HB2 -0.16 0.12 0.01 -0.04 1.64 1.57 3kqxH1 LEU 476 HB3 -0.33 -0.06 -0.02 -0.04 1.64 1.19 3kqxH1 LEU 476 HG -0.28 0.21 -0.03 -0.04 1.64 1.49 3kqxH1 LEU 476 HD13 -0.43 -0.04 -0.07 -0.04 0.93 0.35 3kqxH1 LEU 476 HD23 -0.23 -0.01 -0.09 -0.04 0.89 0.51 3kqxH1 GLY 477 H -0.05 0.41 -0.34 -0.55 8.43 7.91 3kqxH1 GLY 477 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 3kqxH1 GLY 477 HA3 -0.02 0.04 0.34 -0.51 4.01 3.86 3kqxH1 VAL 478 H 0.00 0.09 -0.08 -0.55 8.24 7.70 3kqxH1 VAL 478 HA 0.03 0.08 0.47 -0.75 4.13 3.96 3kqxH1 VAL 478 HB 0.09 0.07 -0.10 -0.04 2.12 2.14 3kqxH1 VAL 478 HG13 0.10 -0.00 -0.30 -0.04 0.97 0.73 3kqxH1 VAL 478 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.76 3kqxH1 ASP 479 H -0.05 0.38 0.36 -0.55 8.40 8.54 3kqxH1 ASP 479 HA -0.10 0.14 0.88 -0.75 4.63 4.80 3kqxH1 ASP 479 HB2 -0.39 0.03 0.18 -0.04 2.71 2.48 3kqxH1 ASP 479 HB3 -0.48 -0.06 0.10 -0.04 2.70 2.22 3kqxH1 TYR 480 H 0.05 0.38 0.27 -0.55 8.29 8.45 3kqxH1 TYR 480 HA 0.12 0.29 0.85 -0.75 4.56 5.06 3kqxH1 TYR 480 HB2 0.20 -0.03 0.02 -0.04 3.06 3.20 3kqxH1 TYR 480 HB3 0.19 -0.02 -0.11 -0.04 2.98 3.00 3kqxH1 TYR 480 HD2 0.09 0.03 -0.03 -0.04 7.15 7.20 3kqxH1 TYR 480 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 3kqxH1 ILE 481 H 0.29 0.64 0.28 -0.55 8.25 8.92 3kqxH1 ILE 481 HA 0.20 0.28 1.00 -0.75 4.18 4.90 3kqxH1 ILE 481 HB 0.38 -0.04 0.09 -0.04 1.89 2.28 3kqxH1 ILE 481 HG12 0.14 0.02 -0.11 -0.04 1.49 1.51 3kqxH1 ILE 481 HG13 0.17 -0.04 -0.46 -0.04 1.21 0.84 3kqxH1 ILE 481 HG23 0.27 -0.01 -0.15 -0.04 0.93 1.00 3kqxH1 ILE 481 HD13 0.10 0.01 -0.15 -0.04 0.88 0.79 3kqxH1 VAL 482 H 0.11 0.67 0.30 -0.55 8.24 8.77 3kqxH1 VAL 482 HA -0.08 0.25 1.00 -0.75 4.13 4.55 3kqxH1 VAL 482 HB -0.09 0.01 0.12 -0.04 2.12 2.12 3kqxH1 VAL 482 HG13 -0.24 -0.02 -0.20 -0.04 0.97 0.48 3kqxH1 VAL 482 HG23 -0.39 -0.02 -0.19 -0.04 0.95 0.31 3kqxH1 ASP 483 H 0.07 0.57 0.39 -0.55 8.40 8.89 3kqxH1 ASP 483 HA 0.11 0.34 1.19 -0.75 4.63 5.52 3kqxH1 ASP 483 HB2 0.19 0.02 0.04 -0.04 2.71 2.92 3kqxH1 ASP 483 HB3 0.31 0.01 -0.03 -0.04 2.70 2.94 3kqxH1 ILE 484 H 0.08 0.77 0.42 -0.55 8.25 8.97 3kqxH1 ILE 484 HA 0.03 0.18 0.85 -0.75 4.18 4.49 3kqxH1 ILE 484 HB 0.01 0.06 -0.09 -0.04 1.89 1.83 3kqxH1 ILE 484 HG12 0.04 -0.08 -0.16 -0.04 1.49 1.25 3kqxH1 ILE 484 HG13 0.03 0.02 0.08 -0.04 1.21 1.30 3kqxH1 ILE 484 HG23 0.04 0.00 -0.00 -0.04 0.93 0.93 3kqxH1 ILE 484 HD13 0.09 0.02 -0.09 -0.04 0.88 0.86 3kqxH1 ALA 485 H 0.02 0.48 0.32 -0.55 8.40 8.67 3kqxH1 ALA 485 HA 0.00 0.05 0.88 -0.75 4.34 4.52 3kqxH1 ALA 485 HB3 0.15 0.03 -0.20 -0.04 1.41 1.36 3kqxH1 THR 486 H -0.12 0.24 0.07 -0.55 8.28 7.92 3kqxH1 THR 486 HA -0.07 -0.08 0.60 -0.75 4.39 4.09 3kqxH1 THR 486 HB -0.36 0.07 0.03 -0.04 4.32 4.02 3kqxH1 THR 486 HG23 -0.56 0.04 -0.12 -0.04 1.22 0.55 3kqxH1 LEU 487 H 0.06 0.14 -0.03 -0.55 8.37 7.99 3kqxH1 LEU 487 HA 0.04 0.13 0.14 -0.75 4.35 3.91 3kqxH1 LEU 487 HB2 0.20 0.03 -0.08 -0.04 1.64 1.75 3kqxH1 LEU 487 HB3 0.15 -0.03 0.03 -0.04 1.64 1.76 3kqxH1 LEU 487 HG 0.05 0.01 -0.13 -0.04 1.64 1.53 3kqxH1 LEU 487 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.80 3kqxH1 LEU 487 HD23 0.06 0.02 -0.15 -0.04 0.89 0.79 3kqxH1 THR 488 H 0.09 0.03 0.05 -0.55 8.28 7.91 3kqxH1 THR 488 HA 0.06 0.31 0.98 -0.75 4.39 5.00 3kqxH1 THR 488 HB 0.07 -0.09 -0.06 -0.04 4.32 4.20 3kqxH1 THR 488 HG23 0.05 0.05 -0.33 -0.04 1.22 0.95 3kqxH1 GLY 489 H 0.08 0.31 0.12 -0.55 8.43 8.39 3kqxH1 GLY 489 HA2 0.13 0.14 0.41 -0.51 4.01 4.18 3kqxH1 GLY 489 HA3 0.11 0.19 0.30 -0.51 4.01 4.09 3kqxH1 ALA 490 H 0.10 0.04 -0.29 -0.55 8.40 7.70 3kqxH1 ALA 490 HA 0.22 0.17 0.46 -0.75 4.34 4.44 3kqxH1 ALA 490 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 3kqxH1 MET 491 H 0.13 0.49 -0.35 -0.55 8.47 8.19 3kqxH1 MET 491 HA 0.13 0.01 0.42 -0.75 4.52 4.32 3kqxH1 MET 491 HB2 0.10 0.06 0.07 -0.04 2.15 2.34 3kqxH1 MET 491 HB3 0.08 0.11 0.05 -0.04 2.03 2.22 3kqxH1 MET 491 HG2 0.13 -0.00 0.14 -0.04 2.63 2.86 3kqxH1 MET 491 HG3 0.10 -0.01 0.08 -0.04 2.56 2.69 3kqxH1 MET 491 HE3 0.12 0.02 0.11 -0.04 2.10 2.30 3kqxH1 LEU 492 H 0.10 0.41 -0.26 -0.55 8.37 8.07 3kqxH1 LEU 492 HA -0.05 0.06 0.49 -0.75 4.35 4.09 3kqxH1 LEU 492 HB2 -0.06 0.18 0.14 -0.04 1.64 1.85 3kqxH1 LEU 492 HB3 -0.33 0.02 0.02 -0.04 1.64 1.31 3kqxH1 LEU 492 HG 0.06 -0.10 0.00 -0.04 1.64 1.56 3kqxH1 LEU 492 HD13 -0.06 0.02 0.03 -0.04 0.93 0.87 3kqxH1 LEU 492 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 3kqxH1 TYR 493 H 0.19 0.26 -0.34 -0.55 8.29 7.85 3kqxH1 TYR 493 HA -0.02 0.15 0.59 -0.75 4.56 4.53 3kqxH1 TYR 493 HB2 0.01 0.03 0.11 -0.04 3.06 3.17 3kqxH1 TYR 493 HB3 -0.01 -0.00 0.07 -0.04 2.98 3.00 3kqxH1 TYR 493 HD2 -0.01 0.00 0.02 -0.04 7.15 7.12 3kqxH1 TYR 493 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 3kqxH1 SER 494 H 0.09 0.13 -0.14 -0.55 8.46 7.99 3kqxH1 SER 494 HA 0.04 0.22 0.88 -0.75 4.49 4.87 3kqxH1 SER 494 HB2 0.07 0.02 0.03 -0.04 3.95 4.02 3kqxH1 SER 494 HB3 0.10 -0.06 0.02 -0.04 3.93 3.95 3kqxH1 LEU 495 H 0.02 0.27 0.23 -0.55 8.37 8.34 3kqxH1 LEU 495 HA -0.13 0.22 0.89 -0.75 4.35 4.57 3kqxH1 LEU 495 HB2 0.04 0.06 0.04 -0.04 1.64 1.74 3kqxH1 LEU 495 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 3kqxH1 LEU 495 HG 0.04 -0.14 -0.18 -0.04 1.64 1.32 3kqxH1 LEU 495 HD13 0.18 -0.02 -0.30 -0.04 0.93 0.75 3kqxH1 LEU 495 HD23 -0.16 0.04 -0.13 -0.04 0.89 0.60 3kqxH1 GLY 496 H -0.03 0.24 0.03 -0.55 8.43 8.12 3kqxH1 GLY 496 HA2 -0.08 0.22 0.39 -0.51 4.01 4.03 3kqxH1 GLY 496 HA3 -0.07 0.05 0.64 -0.51 4.01 4.12 3kqxH1 THR 497 H -0.01 0.12 0.17 -0.55 8.28 8.02 3kqxH1 THR 497 HA 0.08 0.28 0.35 -0.75 4.39 4.36 3kqxH1 THR 497 HB 0.17 0.07 0.15 -0.04 4.32 4.66 3kqxH1 THR 497 HG23 0.13 0.01 0.05 -0.04 1.22 1.37 3kqxH1 SER 498 H 0.04 0.06 -0.09 -0.55 8.46 7.93 3kqxH1 SER 498 HA 0.15 0.25 0.85 -0.75 4.49 4.98 3kqxH1 SER 498 HB2 0.09 0.01 0.07 -0.04 3.95 4.08 3kqxH1 SER 498 HB3 0.34 -0.01 -0.04 -0.04 3.93 4.18 3kqxH1 TYR 499 H 0.18 0.15 -0.14 -0.55 8.29 7.92 3kqxH1 TYR 499 HA 0.11 0.31 0.71 -0.75 4.56 4.94 3kqxH1 TYR 499 HB2 0.01 0.00 -0.01 -0.04 3.06 3.02 3kqxH1 TYR 499 HB3 0.13 0.05 -0.23 -0.04 2.98 2.89 3kqxH1 TYR 499 HD2 0.13 -0.08 -0.41 -0.04 7.15 6.76 3kqxH1 TYR 499 HE2 0.12 -0.01 -0.07 -0.04 6.85 6.84 3kqxH1 ALA 500 H 0.13 0.62 0.24 -0.55 8.40 8.84 3kqxH1 ALA 500 HA -0.05 0.08 0.78 -0.75 4.34 4.39 3kqxH1 ALA 500 HB3 -0.13 -0.00 -0.04 -0.04 1.41 1.20 3kqxH1 GLY 501 H 0.06 0.27 0.29 -0.55 8.43 8.50 3kqxH1 GLY 501 HA2 0.07 0.35 0.96 -0.51 4.01 4.89 3kqxH1 GLY 501 HA3 0.04 -0.06 0.37 -0.51 4.01 3.85 3kqxH1 VAL 502 H -0.08 0.55 0.27 -0.55 8.24 8.43 3kqxH1 VAL 502 HA -0.05 0.34 1.12 -0.75 4.13 4.79 3kqxH1 VAL 502 HB -0.09 -0.00 -0.15 -0.04 2.12 1.84 3kqxH1 VAL 502 HG13 -0.12 -0.01 -0.20 -0.04 0.97 0.61 3kqxH1 VAL 502 HG23 -0.20 0.01 -0.12 -0.04 0.95 0.59 3kqxH1 PHE 503 H 0.13 0.67 0.41 -0.55 8.34 9.00 3kqxH1 PHE 503 HA 0.22 0.32 0.91 -0.75 4.62 5.32 3kqxH1 PHE 503 HB2 0.09 -0.04 0.03 -0.04 3.15 3.19 3kqxH1 PHE 503 HB3 0.15 0.01 0.01 -0.04 3.06 3.18 3kqxH1 PHE 503 HD2 0.07 0.09 -0.30 -0.04 7.28 7.10 3kqxH1 PHE 503 HE2 0.10 -0.04 -0.17 -0.04 7.38 7.23 3kqxH1 PHE 503 HZ 0.13 -0.11 -0.18 -0.04 7.32 7.11 3kqxH1 GLY 504 H 0.23 0.29 0.25 -0.55 8.43 8.65 3kqxH1 GLY 504 HA2 -0.67 0.09 0.34 -0.51 4.01 3.25 3kqxH1 GLY 504 HA3 -0.27 0.06 0.71 -0.51 4.01 3.99 3kqxH1 ASN 505 H 0.17 0.58 0.35 -0.55 8.53 9.09 3kqxH1 ASN 505 HA 0.23 0.20 0.95 -0.75 4.76 5.38 3kqxH1 ASN 505 HB2 0.22 0.04 0.20 -0.04 2.88 3.31 3kqxH1 ASN 505 HB3 0.48 0.02 0.06 -0.04 2.79 3.31 3kqxH1 ASN 505 HD21 0.27 0.41 0.11 -0.04 7.03 7.78 3kqxH1 ASN 505 HD22 0.22 0.07 0.03 -0.04 7.74 8.02 3kqxH1 ASN 506 H 0.02 0.16 -0.18 -0.55 8.53 7.98 3kqxH1 ASN 506 HA 0.05 0.18 0.84 -0.75 4.76 5.08 3kqxH1 ASN 506 HB2 0.11 0.14 -0.15 -0.04 2.88 2.94 3kqxH1 ASN 506 HB3 0.04 -0.06 0.11 -0.04 2.79 2.84 3kqxH1 ASN 506 HD21 0.08 0.06 0.05 -0.04 7.03 7.18 3kqxH1 ASN 506 HD22 0.08 0.14 0.05 -0.04 7.74 7.98 3kqxH1 GLU 507 H -0.01 0.28 0.13 -0.55 8.60 8.46 3kqxH1 GLU 507 HA -0.30 0.08 0.38 -0.75 4.29 3.70 3kqxH1 GLU 507 HB2 -0.03 0.03 0.09 -0.04 2.09 2.12 3kqxH1 GLU 507 HB3 -0.11 0.05 0.01 -0.04 1.99 1.89 3kqxH1 GLU 507 HG2 0.06 -0.01 0.00 -0.04 2.34 2.35 3kqxH1 GLU 507 HG3 0.05 0.04 0.06 -0.04 2.34 2.46 3kqxH1 GLU 508 H -0.04 0.12 -0.12 -0.55 8.60 8.01 3kqxH1 GLU 508 HA -0.09 0.12 0.45 -0.75 4.29 4.02 3kqxH1 GLU 508 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 3kqxH1 GLU 508 HB3 0.03 -0.01 0.07 -0.04 1.99 2.03 3kqxH1 GLU 508 HG2 0.00 0.00 -0.25 -0.04 2.34 2.06 3kqxH1 GLU 508 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 3kqxH1 LEU 509 H -0.06 0.05 -0.25 -0.55 8.37 7.56 3kqxH1 LEU 509 HA -0.24 0.13 0.36 -0.75 4.35 3.84 3kqxH1 LEU 509 HB2 -0.08 0.04 -0.01 -0.04 1.64 1.55 3kqxH1 LEU 509 HB3 -0.11 0.02 -0.00 -0.04 1.64 1.50 3kqxH1 LEU 509 HG -0.29 -0.03 -0.33 -0.04 1.64 0.95 3kqxH1 LEU 509 HD13 -0.56 0.01 -0.08 -0.04 0.93 0.27 3kqxH1 LEU 509 HD23 -0.03 0.02 -0.34 -0.04 0.89 0.50 3kqxH1 ILE 510 H -0.28 0.47 -0.22 -0.55 8.25 7.67 3kqxH1 ILE 510 HA -0.39 0.03 0.34 -0.75 4.18 3.40 3kqxH1 ILE 510 HB -0.74 0.08 0.08 -0.04 1.89 1.27 3kqxH1 ILE 510 HG12 -0.33 0.10 -0.03 -0.04 1.49 1.19 3kqxH1 ILE 510 HG13 -0.52 -0.03 -0.16 -0.04 1.21 0.46 3kqxH1 ILE 510 HG23 -1.30 -0.01 -0.19 -0.04 0.93 -0.61 3kqxH1 ILE 510 HD13 -0.40 -0.01 -0.29 -0.04 0.88 0.14 3kqxH1 ASN 511 H -0.31 0.59 -0.15 -0.55 8.53 8.11 3kqxH1 ASN 511 HA -0.25 -0.02 0.50 -0.75 4.76 4.24 3kqxH1 ASN 511 HB2 -0.15 0.10 0.18 -0.04 2.88 2.97 3kqxH1 ASN 511 HB3 -0.12 -0.02 0.02 -0.04 2.79 2.63 3kqxH1 ASN 511 HD21 -0.13 -0.05 -0.03 -0.04 7.03 6.79 3kqxH1 ASN 511 HD22 -0.11 -0.02 -0.04 -0.04 7.74 7.53 3kqxH1 LYS 512 H -0.13 0.53 -0.18 -0.55 8.42 8.09 3kqxH1 LYS 512 HA -0.03 0.02 0.44 -0.75 4.32 4.00 3kqxH1 LYS 512 HB2 0.00 0.09 0.09 -0.04 1.87 2.01 3kqxH1 LYS 512 HB3 0.18 0.01 -0.06 -0.04 1.79 1.88 3kqxH1 LYS 512 HG2 -0.03 0.00 -0.03 -0.04 1.46 1.36 3kqxH1 LYS 512 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 3kqxH1 ILE 513 H -0.20 0.52 -0.20 -0.55 8.25 7.82 3kqxH1 ILE 513 HA -0.16 0.05 0.47 -0.75 4.18 3.79 3kqxH1 ILE 513 HB -0.28 0.12 0.11 -0.04 1.89 1.81 3kqxH1 ILE 513 HG12 -0.41 0.29 -0.00 -0.04 1.49 1.33 3kqxH1 ILE 513 HG13 -0.40 -0.10 -0.10 -0.04 1.21 0.57 3kqxH1 ILE 513 HG23 -0.20 -0.03 -0.20 -0.04 0.93 0.46 3kqxH1 ILE 513 HD13 -0.88 -0.01 -0.12 -0.04 0.88 -0.17 3kqxH1 LEU 514 H -0.19 0.58 -0.12 -0.55 8.37 8.09 3kqxH1 LEU 514 HA -0.12 0.01 0.36 -0.75 4.35 3.85 3kqxH1 LEU 514 HB2 -0.17 0.10 0.12 -0.04 1.64 1.66 3kqxH1 LEU 514 HB3 -0.14 -0.04 0.02 -0.04 1.64 1.44 3kqxH1 LEU 514 HG -0.29 0.23 -0.02 -0.04 1.64 1.52 3kqxH1 LEU 514 HD13 -0.24 -0.02 -0.05 -0.04 0.93 0.58 3kqxH1 LEU 514 HD23 -0.15 -0.02 -0.14 -0.04 0.89 0.54 3kqxH1 GLN 515 H -0.08 0.70 -0.09 -0.55 8.47 8.45 3kqxH1 GLN 515 HA -0.05 -0.01 0.46 -0.75 4.36 4.01 3kqxH1 GLN 515 HB2 -0.02 0.12 0.11 -0.04 2.15 2.32 3kqxH1 GLN 515 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.90 3kqxH1 GLN 515 HG2 -0.04 -0.06 0.02 -0.04 2.40 2.28 3kqxH1 GLN 515 HG3 -0.06 0.15 0.05 -0.04 2.39 2.49 3kqxH1 GLN 515 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.87 3kqxH1 GLN 515 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 3kqxH1 SER 516 H -0.01 0.60 -0.26 -0.55 8.46 8.25 3kqxH1 SER 516 HA 0.01 -0.01 0.24 -0.75 4.49 3.98 3kqxH1 SER 516 HB2 0.00 0.09 0.07 -0.04 3.95 4.07 3kqxH1 SER 516 HB3 0.04 0.02 0.01 -0.04 3.93 3.96 3kqxH1 SER 517 H -0.06 0.41 -0.43 -0.55 8.46 7.83 3kqxH1 SER 517 HA -0.08 0.01 0.55 -0.75 4.49 4.22 3kqxH1 SER 517 HB2 -0.06 -0.03 0.05 -0.04 3.95 3.87 3kqxH1 SER 517 HB3 -0.07 0.09 0.17 -0.04 3.93 4.08 3kqxH1 LYS 518 H -0.05 0.48 -0.13 -0.55 8.42 8.17 3kqxH1 LYS 518 HA -0.05 -0.02 0.47 -0.75 4.32 3.97 3kqxH1 LYS 518 HB2 -0.03 0.18 0.24 -0.04 1.87 2.22 3kqxH1 LYS 518 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 3kqxH1 LYS 518 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.39 3kqxH1 LYS 518 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 3kqxH1 THR 519 H -0.02 0.51 -0.09 -0.55 8.28 8.14 3kqxH1 THR 519 HA 0.01 0.02 0.37 -0.75 4.39 4.03 3kqxH1 THR 519 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 3kqxH1 THR 519 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 3kqxH1 SER 520 H -0.01 0.59 -0.20 -0.55 8.46 8.29 3kqxH1 SER 520 HA 0.08 0.13 0.63 -0.75 4.49 4.58 3kqxH1 SER 520 HB2 -0.07 -0.18 -0.25 -0.04 3.95 3.40 3kqxH1 SER 520 HB3 -0.03 0.12 -0.09 -0.04 3.93 3.88 3kqxH1 ASN 521 H -0.07 0.33 -0.53 -0.55 8.53 7.71 3kqxH1 ASN 521 HA -0.16 0.06 0.25 -0.75 4.76 4.16 3kqxH1 ASN 521 HB2 -0.22 0.19 0.01 -0.04 2.88 2.82 3kqxH1 ASN 521 HB3 -0.69 -0.12 0.21 -0.04 2.79 2.16 3kqxH1 ASN 521 HD21 -0.22 -0.07 -0.02 -0.04 7.03 6.68 3kqxH1 ASN 521 HD22 -0.46 -0.12 0.05 -0.04 7.74 7.17 3kqxH1 GLU 522 H -0.12 0.16 -0.32 -0.55 8.60 7.77 3kqxH1 GLU 522 HA -0.12 0.23 0.79 -0.75 4.29 4.44 3kqxH1 GLU 522 HB2 -0.39 -0.08 0.07 -0.04 2.09 1.64 3kqxH1 GLU 522 HB3 -1.10 -0.01 -0.00 -0.04 1.99 0.83 3kqxH1 GLU 522 HG2 -0.23 0.20 -0.15 -0.04 2.34 2.12 3kqxH1 GLU 522 HG3 -0.21 0.08 -0.24 -0.04 2.34 1.93 3kqxH1 PRO 523 HA -0.15 0.04 0.21 -0.51 4.44 4.03 3kqxH1 PRO 523 HB2 -1.08 -0.02 -0.09 -0.04 2.28 1.05 3kqxH1 PRO 523 HB3 -0.44 -0.02 -0.00 -0.04 2.02 1.52 3kqxH1 PRO 523 HG2 0.10 0.38 0.13 -0.04 2.03 2.60 3kqxH1 PRO 523 HG3 0.00 -0.03 0.02 -0.04 2.03 1.97 3kqxH1 PRO 523 HD2 0.24 0.11 0.18 -0.04 3.68 4.17 3kqxH1 PRO 523 HD3 0.00 0.24 0.04 -0.04 3.65 3.89 3kqxH1 VAL 524 H -0.07 0.23 0.20 -0.55 8.24 8.06 3kqxH1 VAL 524 HA 0.14 0.18 0.80 -0.75 4.13 4.51 3kqxH1 VAL 524 HB -0.01 -0.01 -0.05 -0.04 2.12 2.01 3kqxH1 VAL 524 HG13 0.01 -0.03 -0.33 -0.04 0.97 0.58 3kqxH1 VAL 524 HG23 0.11 0.04 -0.30 -0.04 0.95 0.76 3kqxH1 TRP 525 H 0.25 0.59 0.28 -0.55 7.97 8.54 3kqxH1 TRP 525 HA 0.10 0.13 0.91 -0.75 4.62 5.00 3kqxH1 TRP 525 HB2 0.30 0.00 -0.16 -0.04 3.23 3.33 3kqxH1 TRP 525 HB3 0.09 -0.04 -0.03 -0.04 3.23 3.21 3kqxH1 TRP 525 HD1 -0.01 -0.00 -0.25 -0.04 7.22 6.92 3kqxH1 TRP 525 HE1 -0.02 -0.02 0.01 -0.04 10.20 10.13 3kqxH1 TRP 525 HE3 0.28 0.05 -0.01 -0.04 7.59 7.86 3kqxH1 TRP 525 HZ2 0.03 -0.01 0.01 -0.04 7.44 7.43 3kqxH1 TRP 525 HZ3 0.16 -0.01 0.01 -0.04 7.13 7.25 3kqxH1 TRP 525 HH2 0.07 -0.01 0.01 -0.04 7.19 7.21 3kqxH1 TRP 526 H -0.40 0.15 0.12 -0.55 7.97 7.30 3kqxH1 TRP 526 HA -0.25 0.13 0.61 -0.75 4.62 4.36 3kqxH1 TRP 526 HB2 -0.30 -0.01 0.07 -0.04 3.23 2.94 3kqxH1 TRP 526 HB3 -0.41 -0.01 0.13 -0.04 3.23 2.91 3kqxH1 TRP 526 HD1 -0.23 0.31 0.23 -0.04 7.22 7.50 3kqxH1 TRP 526 HE1 -0.06 -0.06 0.00 -0.04 10.20 10.04 3kqxH1 TRP 526 HE3 -0.21 0.01 -0.03 -0.04 7.59 7.32 3kqxH1 TRP 526 HZ2 -0.03 -0.01 -0.06 -0.04 7.44 7.30 3kqxH1 TRP 526 HZ3 -0.09 0.02 -0.03 -0.04 7.13 6.99 3kqxH1 TRP 526 HH2 -0.04 -0.00 -0.03 -0.04 7.19 7.07 3kqxH1 LEU 527 H -0.07 0.67 0.44 -0.55 8.37 8.87 3kqxH1 LEU 527 HA -0.21 0.16 0.79 -0.75 4.35 4.34 3kqxH1 LEU 527 HB2 -1.25 -0.04 -0.00 -0.04 1.64 0.31 3kqxH1 LEU 527 HB3 -0.22 0.00 -0.00 -0.04 1.64 1.38 3kqxH1 LEU 527 HG 0.01 0.10 -0.27 -0.04 1.64 1.44 3kqxH1 LEU 527 HD13 0.03 -0.05 -0.05 -0.04 0.93 0.82 3kqxH1 LEU 527 HD23 0.11 0.03 -0.03 -0.04 0.89 0.96 3kqxH1 PRO 528 HA -0.09 0.09 0.39 -0.51 4.44 4.32 3kqxH1 PRO 528 HB2 -0.05 0.01 -0.12 -0.04 2.28 2.07 3kqxH1 PRO 528 HB3 -0.25 0.07 0.01 -0.04 2.02 1.81 3kqxH1 PRO 528 HG2 0.03 -0.05 0.07 -0.04 2.03 2.05 3kqxH1 PRO 528 HG3 -0.08 0.08 0.05 -0.04 2.03 2.04 3kqxH1 PRO 528 HD2 0.01 0.05 0.19 -0.04 3.68 3.88 3kqxH1 PRO 528 HD3 -0.17 0.21 0.20 -0.04 3.65 3.84 3kqxH1 ILE 529 H 0.21 0.21 0.18 -0.55 8.25 8.30 3kqxH1 ILE 529 HA 0.25 0.10 0.80 -0.75 4.18 4.58 3kqxH1 ILE 529 HB 0.23 0.05 0.18 -0.04 1.89 2.31 3kqxH1 ILE 529 HG12 0.36 0.00 -0.04 -0.04 1.49 1.77 3kqxH1 ILE 529 HG13 0.42 -0.05 0.05 -0.04 1.21 1.58 3kqxH1 ILE 529 HG23 0.19 0.01 -0.19 -0.04 0.93 0.89 3kqxH1 ILE 529 HD13 0.43 0.04 -0.18 -0.04 0.88 1.13 3kqxH1 ILE 530 H 0.09 0.20 -0.05 -0.55 8.25 7.94 3kqxH1 ILE 530 HA -0.08 0.14 0.55 -0.75 4.18 4.04 3kqxH1 ILE 530 HB -0.44 -0.03 0.13 -0.04 1.89 1.51 3kqxH1 ILE 530 HG12 -0.08 0.05 -0.11 -0.04 1.49 1.32 3kqxH1 ILE 530 HG13 0.03 0.07 -0.18 -0.04 1.21 1.10 3kqxH1 ILE 530 HG23 -0.54 -0.03 -0.08 -0.04 0.93 0.24 3kqxH1 ILE 530 HD13 0.05 0.01 -0.00 -0.04 0.88 0.90 3kqxH1 ASN 531 H -0.04 0.28 0.19 -0.55 8.53 8.41 3kqxH1 ASN 531 HA 0.01 0.09 0.20 -0.75 4.76 4.31 3kqxH1 ASN 531 HB2 -0.01 0.00 0.11 -0.04 2.88 2.94 3kqxH1 ASN 531 HB3 0.00 0.04 0.06 -0.04 2.79 2.85 3kqxH1 ASN 531 HD21 0.05 0.05 0.04 -0.04 7.03 7.13 3kqxH1 ASN 531 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 3kqxH1 GLU 532 H -0.16 0.08 -0.25 -0.55 8.60 7.71 3kqxH1 GLU 532 HA -0.02 0.11 0.42 -0.75 4.29 4.05 3kqxH1 GLU 532 HB2 -0.11 0.01 0.07 -0.04 2.09 2.03 3kqxH1 GLU 532 HB3 -0.28 -0.01 -0.04 -0.04 1.99 1.61 3kqxH1 GLU 532 HG2 0.07 -0.01 -0.09 -0.04 2.34 2.27 3kqxH1 GLU 532 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 3kqxH1 TYR 533 H -0.18 0.42 -0.30 -0.55 8.29 7.68 3kqxH1 TYR 533 HA 0.03 0.10 0.46 -0.75 4.56 4.39 3kqxH1 TYR 533 HB2 0.05 0.13 -0.03 -0.04 3.06 3.17 3kqxH1 TYR 533 HB3 0.04 -0.07 0.06 -0.04 2.98 2.97 3kqxH1 TYR 533 HD2 0.04 0.03 -0.12 -0.04 7.15 7.06 3kqxH1 TYR 533 HE2 0.04 0.03 -0.02 -0.04 6.85 6.86 3kqxH1 ARG 534 H 0.07 0.50 -0.39 -0.55 8.46 8.09 3kqxH1 ARG 534 HA 0.09 0.04 0.24 -0.75 4.34 3.96 3kqxH1 ARG 534 HB2 0.05 -0.05 0.07 -0.04 1.90 1.93 3kqxH1 ARG 534 HB3 0.04 0.16 0.13 -0.04 1.80 2.08 3kqxH1 ARG 534 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 3kqxH1 ARG 534 HG3 0.02 0.00 -0.21 -0.04 1.67 1.45 3kqxH1 ARG 534 HD2 0.05 -0.09 0.01 -0.04 3.22 3.15 3kqxH1 ARG 534 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 3kqxH1 ALA 535 H 0.06 0.22 -0.20 -0.55 8.40 7.93 3kqxH1 ALA 535 HA 0.03 0.10 0.40 -0.75 4.34 4.12 3kqxH1 ALA 535 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3kqxH1 THR 536 H 0.08 0.37 -0.44 -0.55 8.28 7.74 3kqxH1 THR 536 HA 0.04 0.15 0.55 -0.75 4.39 4.37 3kqxH1 THR 536 HB 0.02 -0.22 0.24 -0.04 4.32 4.32 3kqxH1 THR 536 HG23 0.05 0.00 0.02 -0.04 1.22 1.25 3kqxH1 LEU 537 H 0.07 0.55 -0.35 -0.55 8.37 8.09 3kqxH1 LEU 537 HA 0.08 0.19 0.83 -0.75 4.35 4.69 3kqxH1 LEU 537 HB2 0.09 0.13 0.04 -0.04 1.64 1.86 3kqxH1 LEU 537 HB3 0.15 0.05 0.16 -0.04 1.64 1.95 3kqxH1 LEU 537 HG 0.11 -0.08 -0.19 -0.04 1.64 1.44 3kqxH1 LEU 537 HD13 0.19 0.01 -0.14 -0.04 0.93 0.96 3kqxH1 LEU 537 HD23 0.12 0.07 -0.40 -0.04 0.89 0.63 3kqxH1 ASN 538 H 0.04 0.38 -0.29 -0.55 8.53 8.11 3kqxH1 ASN 538 HA 0.03 0.09 0.47 -0.75 4.76 4.60 3kqxH1 ASN 538 HB2 0.02 0.12 0.21 -0.04 2.88 3.19 3kqxH1 ASN 538 HB3 0.01 0.03 0.00 -0.04 2.79 2.78 3kqxH1 ASN 538 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 3kqxH1 ASN 538 HD22 0.01 -0.01 0.08 -0.04 7.74 7.77 3kqxH1 SER 539 H 0.03 0.25 0.07 -0.55 8.46 8.26 3kqxH1 SER 539 HA 0.04 0.08 0.70 -0.75 4.49 4.55 3kqxH1 SER 539 HB2 0.08 -0.02 -0.36 -0.04 3.95 3.61 3kqxH1 SER 539 HB3 0.06 0.35 -0.27 -0.04 3.93 4.02 3kqxH1 LYS 540 H 0.02 0.09 0.10 -0.55 8.42 8.07 3kqxH1 LYS 540 HA -0.13 0.15 0.46 -0.75 4.32 4.04 3kqxH1 LYS 540 HB2 -0.09 0.01 0.08 -0.04 1.87 1.84 3kqxH1 LYS 540 HB3 -0.09 -0.06 0.12 -0.04 1.79 1.71 3kqxH1 LYS 540 HG2 -0.26 -0.02 -0.01 -0.04 1.46 1.13 3kqxH1 LYS 540 HG3 -1.02 0.02 -0.13 -0.04 1.46 0.29 3kqxH1 LYS 540 HD2 -0.24 0.06 0.09 -0.04 1.69 1.56 3kqxH1 LYS 540 HD3 -0.14 -0.01 0.01 -0.04 1.68 1.51 3kqxH1 LYS 540 HE2 -0.16 -0.02 -0.01 -0.04 2.99 2.76 3kqxH1 LYS 540 HE3 -0.26 0.01 -0.01 -0.04 2.99 2.69 3kqxH1 TYR 541 H 0.11 -0.15 -0.15 -0.55 8.29 7.56 3kqxH1 TYR 541 HA 0.01 0.20 0.62 -0.75 4.56 4.64 3kqxH1 TYR 541 HB2 0.02 -0.08 0.06 -0.04 3.06 3.01 3kqxH1 TYR 541 HB3 0.01 0.03 -0.05 -0.04 2.98 2.94 3kqxH1 TYR 541 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.08 3kqxH1 TYR 541 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 3kqxH1 ALA 542 H 0.14 -0.13 -0.05 -0.55 8.40 7.81 3kqxH1 ALA 542 HA 0.08 0.14 0.44 -0.75 4.34 4.25 3kqxH1 ALA 542 HB3 0.10 0.01 -0.23 -0.04 1.41 1.25 3kqxH1 ASP 543 H 0.05 0.04 0.16 -0.55 8.40 8.11 3kqxH1 ASP 543 HA 0.01 0.10 0.56 -0.75 4.63 4.55 3kqxH1 ASP 543 HB2 0.02 0.11 0.24 -0.04 2.71 3.04 3kqxH1 ASP 543 HB3 -0.03 0.03 0.10 -0.04 2.70 2.76 3kqxH1 ILE 544 H 0.08 0.28 -0.03 -0.55 8.25 8.03 3kqxH1 ILE 544 HA 0.06 0.13 0.75 -0.75 4.18 4.38 3kqxH1 ILE 544 HB -0.02 0.05 -0.38 -0.04 1.89 1.51 3kqxH1 ILE 544 HG12 0.20 0.21 0.04 -0.04 1.49 1.89 3kqxH1 ILE 544 HG13 0.05 0.06 0.08 -0.04 1.21 1.36 3kqxH1 ILE 544 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.80 3kqxH1 ILE 544 HD13 -0.11 -0.03 -0.06 -0.04 0.88 0.65 3kqxH1 ASN 545 H 0.11 0.89 0.22 -0.55 8.53 9.21 3kqxH1 ASN 545 HA 0.11 0.01 0.97 -0.75 4.76 5.09 3kqxH1 ASN 545 HB2 0.09 0.06 0.03 -0.04 2.88 3.02 3kqxH1 ASN 545 HB3 0.06 -0.12 0.04 -0.04 2.79 2.73 3kqxH1 ASN 545 HD21 0.04 0.06 -0.16 -0.04 7.03 6.93 3kqxH1 ASN 545 HD22 0.05 0.10 -0.23 -0.04 7.74 7.62 3kqxH1 GLN 546 H 0.07 0.50 0.20 -0.55 8.47 8.70 3kqxH1 GLN 546 HA -0.43 0.08 0.49 -0.75 4.36 3.76 3kqxH1 GLN 546 HB2 -0.04 0.05 -0.02 -0.04 2.15 2.10 3kqxH1 GLN 546 HB3 -0.05 -0.18 0.23 -0.04 2.02 1.98 3kqxH1 GLN 546 HG2 -0.26 -0.01 -0.14 -0.04 2.40 1.96 3kqxH1 GLN 546 HG3 -0.28 0.03 -0.02 -0.04 2.39 2.08 3kqxH1 GLN 546 HE21 0.04 0.17 -0.05 -0.04 6.97 7.09 3kqxH1 GLN 546 HE22 -0.02 0.31 -0.08 -0.04 7.69 7.86 3kqxH1 ILE 547 H -0.01 0.14 -0.02 -0.55 8.25 7.81 3kqxH1 ILE 547 HA -0.04 0.21 0.90 -0.75 4.18 4.49 3kqxH1 ILE 547 HB -0.03 0.09 0.05 -0.04 1.89 1.96 3kqxH1 ILE 547 HG12 -0.03 -0.26 -0.02 -0.04 1.49 1.14 3kqxH1 ILE 547 HG13 -0.01 0.06 -0.22 -0.04 1.21 1.00 3kqxH1 ILE 547 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.64 3kqxH1 ILE 547 HD13 -0.02 0.06 -0.19 -0.04 0.88 0.69 3kqxH1 SER 548 H -0.01 0.09 0.08 -0.55 8.46 8.08 3kqxH1 SER 548 HA 0.02 0.39 0.79 -0.75 4.49 4.93 3kqxH1 SER 548 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 3kqxH1 SER 548 HB3 -0.03 0.09 0.10 -0.04 3.93 4.06 3kqxH1 SER 549 H 0.00 0.27 0.17 -0.55 8.46 8.36 3kqxH1 SER 549 HA -0.01 0.25 0.98 -0.75 4.49 4.95 3kqxH1 SER 549 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 3kqxH1 SER 549 HB3 0.00 0.02 0.06 -0.04 3.93 3.96 3kqxH1 SER 550 H -0.01 -0.02 0.04 -0.55 8.46 7.92 3kqxH1 SER 550 HA -0.03 0.37 1.18 -0.75 4.49 5.25 3kqxH1 SER 550 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 3kqxH1 SER 550 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.87 3kqxH1 VAL 551 H -0.07 0.01 0.01 -0.55 8.24 7.64 3kqxH1 VAL 551 HA -0.18 0.14 0.50 -0.75 4.13 3.84 3kqxH1 VAL 551 HB -0.17 0.01 0.07 -0.04 2.12 1.99 3kqxH1 VAL 551 HG13 -0.66 -0.03 -0.10 -0.04 0.97 0.14 3kqxH1 VAL 551 HG23 -0.21 0.02 0.00 -0.04 0.95 0.72 3kqxH1 LYS 552 H -0.14 0.17 0.16 -0.55 8.42 8.05 3kqxH1 LYS 552 HA -0.07 0.24 0.54 -0.75 4.32 4.28 3kqxH1 LYS 552 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.81 3kqxH1 LYS 552 HB3 -0.07 -0.01 0.12 -0.04 1.79 1.78 3kqxH1 LYS 552 HG2 -0.07 0.07 -0.02 -0.04 1.46 1.40 3kqxH1 LYS 552 HG3 -0.06 0.03 0.01 -0.04 1.46 1.39 3kqxH1 ALA 553 H -0.16 0.09 -0.17 -0.55 8.40 7.60 3kqxH1 ALA 553 HA 0.01 0.14 0.58 -0.75 4.34 4.31 3kqxH1 ALA 553 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 3kqxH1 SER 554 H 0.01 0.44 0.11 -0.55 8.46 8.47 3kqxH1 SER 554 HA 0.00 0.10 0.11 -0.75 4.49 3.94 3kqxH1 SER 554 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 3kqxH1 SER 554 HB3 -0.01 0.18 0.02 -0.04 3.93 4.07 3kqxH1 SER 555 H 0.08 0.12 -0.15 -0.55 8.46 7.97 3kqxH1 SER 555 HA 0.03 0.06 0.41 -0.75 4.49 4.24 3kqxH1 SER 555 HB2 0.28 0.09 -0.08 -0.04 3.95 4.20 3kqxH1 SER 555 HB3 0.21 0.04 0.01 -0.04 3.93 4.14 3kqxH1 ILE 556 H 0.10 0.15 -0.33 -0.55 8.25 7.63 3kqxH1 ILE 556 HA -0.02 0.14 0.50 -0.75 4.18 4.04 3kqxH1 ILE 556 HB 0.25 0.10 0.10 -0.04 1.89 2.30 3kqxH1 ILE 556 HG12 0.49 0.06 -0.04 -0.04 1.49 1.96 3kqxH1 ILE 556 HG13 0.26 -0.13 0.00 -0.04 1.21 1.29 3kqxH1 ILE 556 HG23 0.30 0.02 -0.01 -0.04 0.93 1.20 3kqxH1 ILE 556 HD13 0.27 0.03 0.04 -0.04 0.88 1.19 3kqxH1 VAL 557 H 0.07 0.49 -0.02 -0.55 8.24 8.23 3kqxH1 VAL 557 HA 0.13 0.06 0.39 -0.75 4.13 3.96 3kqxH1 VAL 557 HB 0.02 -0.02 0.04 -0.04 2.12 2.12 3kqxH1 VAL 557 HG13 0.05 0.00 -0.18 -0.04 0.97 0.81 3kqxH1 VAL 557 HG23 0.01 0.04 -0.07 -0.04 0.95 0.89 3kqxH1 ALA 558 H 0.02 0.61 -0.18 -0.55 8.40 8.31 3kqxH1 ALA 558 HA 0.06 0.09 0.41 -0.75 4.34 4.14 3kqxH1 ALA 558 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 3kqxH1 SER 559 H -0.07 0.33 -0.40 -0.55 8.46 7.77 3kqxH1 SER 559 HA 0.10 0.00 0.34 -0.75 4.49 4.17 3kqxH1 SER 559 HB2 -0.08 0.13 0.12 -0.04 3.95 4.09 3kqxH1 SER 559 HB3 0.20 -0.04 -0.09 -0.04 3.93 3.95 3kqxH1 LEU 560 H 0.12 0.52 -0.13 -0.55 8.37 8.33 3kqxH1 LEU 560 HA 0.13 0.03 0.50 -0.75 4.35 4.25 3kqxH1 LEU 560 HB2 0.14 0.12 0.07 -0.04 1.64 1.93 3kqxH1 LEU 560 HB3 0.11 0.02 -0.11 -0.04 1.64 1.61 3kqxH1 LEU 560 HG 0.15 -0.04 -0.09 -0.04 1.64 1.62 3kqxH1 LEU 560 HD13 0.18 0.03 -0.22 -0.04 0.93 0.88 3kqxH1 LEU 560 HD23 0.09 -0.01 -0.18 -0.04 0.89 0.75 3kqxH1 PHE 561 H 0.24 0.43 -0.31 -0.55 8.34 8.14 3kqxH1 PHE 561 HA 0.06 0.09 0.39 -0.75 4.62 4.41 3kqxH1 PHE 561 HB2 0.06 0.06 0.05 -0.04 3.15 3.29 3kqxH1 PHE 561 HB3 0.04 0.05 0.16 -0.04 3.06 3.27 3kqxH1 PHE 561 HD2 0.07 0.08 -0.11 -0.04 7.28 7.28 3kqxH1 PHE 561 HE2 -0.02 0.04 -0.27 -0.04 7.38 7.08 3kqxH1 PHE 561 HZ 0.08 -0.07 -0.17 -0.04 7.32 7.12 3kqxH1 LEU 562 H 0.20 0.53 -0.06 -0.55 8.37 8.50 3kqxH1 LEU 562 HA 0.06 0.01 0.22 -0.75 4.35 3.89 3kqxH1 LEU 562 HB2 0.14 0.06 0.05 -0.04 1.64 1.85 3kqxH1 LEU 562 HB3 -0.04 -0.03 -0.09 -0.04 1.64 1.43 3kqxH1 LEU 562 HG 0.12 0.24 0.01 -0.04 1.64 1.97 3kqxH1 LEU 562 HD13 -0.24 -0.04 -0.17 -0.04 0.93 0.44 3kqxH1 LEU 562 HD23 0.10 -0.03 -0.11 -0.04 0.89 0.82 3kqxH1 LYS 563 H -0.12 0.45 -0.43 -0.55 8.42 7.76 3kqxH1 LYS 563 HA -0.93 -0.02 0.28 -0.75 4.32 2.90 3kqxH1 LYS 563 HB2 0.07 0.02 0.06 -0.04 1.87 1.98 3kqxH1 LYS 563 HB3 -0.04 0.16 0.06 -0.04 1.79 1.93 3kqxH1 LYS 563 HG2 -0.04 0.06 -0.11 -0.04 1.46 1.33 3kqxH1 LYS 563 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 3kqxH1 LYS 563 HD2 0.33 -0.06 -0.06 -0.04 1.69 1.85 3kqxH1 LYS 563 HD3 0.20 -0.03 -0.05 -0.04 1.68 1.76 3kqxH1 LYS 563 HE2 0.12 -0.08 -0.03 -0.04 2.99 2.97 3kqxH1 LYS 563 HE3 0.05 0.05 -0.04 -0.04 2.99 3.01 3kqxH1 GLU 564 H -0.27 0.40 -0.39 -0.55 8.60 7.79 3kqxH1 GLU 564 HA -0.33 0.06 0.53 -0.75 4.29 3.80 3kqxH1 GLU 564 HB2 -0.78 0.19 0.01 -0.04 2.09 1.48 3kqxH1 GLU 564 HB3 -0.68 -0.08 0.04 -0.04 1.99 1.23 3kqxH1 GLU 564 HG2 -0.20 0.21 0.09 -0.04 2.34 2.40 3kqxH1 GLU 564 HG3 -0.25 -0.06 0.01 -0.04 2.34 2.01 3kqxH1 PHE 565 H -0.24 0.58 -0.39 -0.55 8.34 7.73 3kqxH1 PHE 565 HA -0.19 0.17 0.84 -0.75 4.62 4.69 3kqxH1 PHE 565 HB2 -0.26 0.08 0.08 -0.04 3.15 3.01 3kqxH1 PHE 565 HB3 -0.15 -0.03 0.17 -0.04 3.06 3.01 3kqxH1 PHE 565 HD2 -0.32 0.07 -0.06 -0.04 7.28 6.94 3kqxH1 PHE 565 HE2 -1.06 -0.05 -0.12 -0.04 7.38 6.10 3kqxH1 PHE 565 HZ -0.19 -0.02 -0.17 -0.04 7.32 6.90 3kqxH1 VAL 566 H -0.28 0.42 -0.29 -0.55 8.24 7.53 3kqxH1 VAL 566 HA -0.11 0.08 0.69 -0.75 4.13 4.03 3kqxH1 VAL 566 HB -0.38 0.05 0.12 -0.04 2.12 1.86 3kqxH1 VAL 566 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 3kqxH1 VAL 566 HG23 -0.57 0.00 -0.20 -0.04 0.95 0.14 3kqxH1 GLN 567 H -0.06 0.14 -0.01 -0.55 8.47 8.00 3kqxH1 GLN 567 HA -0.08 0.18 0.54 -0.75 4.36 4.25 3kqxH1 GLN 567 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.12 3kqxH1 GLN 567 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 3kqxH1 ASN 568 H -0.01 0.05 -0.04 -0.55 8.53 7.98 3kqxH1 ASN 568 HA 0.02 0.19 0.80 -0.75 4.76 5.02 3kqxH1 ASN 568 HB2 -0.01 -0.01 -0.39 -0.04 2.88 2.42 3kqxH1 ASN 568 HB3 -0.00 0.02 0.07 -0.04 2.79 2.84 3kqxH1 ASN 568 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 3kqxH1 ASN 568 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 3kqxH1 THR 569 H 0.06 0.27 -0.04 -0.55 8.28 8.02 3kqxH1 THR 569 HA 0.06 0.22 0.88 -0.75 4.39 4.80 3kqxH1 THR 569 HB 0.09 -0.10 -0.09 -0.04 4.32 4.18 3kqxH1 THR 569 HG23 0.11 0.08 -0.27 -0.04 1.22 1.10 3kqxH1 ALA 570 H 0.13 0.26 0.16 -0.55 8.40 8.41 3kqxH1 ALA 570 HA 0.20 -0.03 0.52 -0.75 4.34 4.28 3kqxH1 ALA 570 HB3 0.27 0.02 0.15 -0.04 1.41 1.81 3kqxH1 TRP 571 H 0.27 0.09 0.27 -0.55 7.97 8.05 3kqxH1 TRP 571 HA 0.08 0.43 1.06 -0.75 4.62 5.44 3kqxH1 TRP 571 HB2 0.07 0.09 -0.18 -0.04 3.23 3.17 3kqxH1 TRP 571 HB3 0.07 -0.01 0.06 -0.04 3.23 3.31 3kqxH1 TRP 571 HD1 0.07 0.03 -0.11 -0.04 7.22 7.16 3kqxH1 TRP 571 HE1 0.08 -0.08 -0.20 -0.04 10.20 9.96 3kqxH1 TRP 571 HE3 0.08 -0.04 -0.03 -0.04 7.59 7.56 3kqxH1 TRP 571 HZ2 -0.04 -0.07 -0.19 -0.04 7.44 7.11 3kqxH1 TRP 571 HZ3 0.11 0.00 -0.17 -0.04 7.13 7.03 3kqxH1 TRP 571 HH2 0.06 0.07 -0.09 -0.04 7.19 7.19 3kqxH1 ALA 572 H -0.38 0.67 0.47 -0.55 8.40 8.62 3kqxH1 ALA 572 HA -0.97 0.14 0.90 -0.75 4.34 3.66 3kqxH1 ALA 572 HB3 -0.36 -0.01 0.00 -0.04 1.41 0.99 3kqxH1 HIS 573 H -0.38 0.66 0.39 -0.55 8.41 8.54 3kqxH1 HIS 573 HA -0.11 0.21 0.94 -0.75 4.63 4.92 3kqxH1 HIS 573 HB2 0.11 0.05 -0.17 -0.04 3.26 3.21 3kqxH1 HIS 573 HB3 -0.30 0.00 0.02 -0.04 3.20 2.87 3kqxH1 HIS 573 HD2 -0.13 -0.00 -0.12 -0.04 6.97 6.67 3kqxH1 HIS 573 HE1 0.08 -0.08 -0.19 -0.04 7.75 7.52 3kqxH1 ILE 574 H -0.12 0.53 0.29 -0.55 8.25 8.40 3kqxH1 ILE 574 HA -0.13 0.33 1.11 -0.75 4.18 4.73 3kqxH1 ILE 574 HB -0.04 -0.04 0.22 -0.04 1.89 1.99 3kqxH1 ILE 574 HG12 -0.11 0.00 -0.15 -0.04 1.49 1.18 3kqxH1 ILE 574 HG13 -0.15 -0.03 -0.24 -0.04 1.21 0.75 3kqxH1 ILE 574 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 3kqxH1 ILE 574 HD13 -0.11 0.01 -0.14 -0.04 0.88 0.59 3kqxH1 ASP 575 H -0.05 0.68 0.30 -0.55 8.40 8.79 3kqxH1 ASP 575 HA -0.05 0.22 0.82 -0.75 4.63 4.86 3kqxH1 ASP 575 HB2 0.01 0.08 0.05 -0.04 2.71 2.81 3kqxH1 ASP 575 HB3 0.18 0.00 0.29 -0.04 2.70 3.12 3kqxH1 ILE 576 H -0.03 0.54 0.26 -0.55 8.25 8.48 3kqxH1 ILE 576 HA -0.14 0.21 0.84 -0.75 4.18 4.33 3kqxH1 ILE 576 HB -0.15 0.03 0.03 -0.04 1.89 1.76 3kqxH1 ILE 576 HG12 -0.03 -0.07 -0.29 -0.04 1.49 1.07 3kqxH1 ILE 576 HG13 -0.09 -0.05 -0.36 -0.04 1.21 0.67 3kqxH1 ILE 576 HG23 -0.00 0.05 -0.26 -0.04 0.93 0.67 3kqxH1 ILE 576 HD13 0.01 0.01 -0.25 -0.04 0.88 0.62 3kqxH1 ALA 577 H 0.03 0.04 -0.17 -0.55 8.40 7.75 3kqxH1 ALA 577 HA 0.06 0.11 0.31 -0.75 4.34 4.06 3kqxH1 ALA 577 HB3 0.12 -0.02 -0.16 -0.04 1.41 1.31 3kqxH1 GLY 578 H 0.06 0.04 -0.22 -0.55 8.43 7.76 3kqxH1 GLY 578 HA2 0.17 0.10 0.52 -0.51 4.01 4.30 3kqxH1 GLY 578 HA3 0.08 0.21 0.15 -0.51 4.01 3.94 3kqxH1 VAL 579 H -0.06 -0.03 -0.33 -0.55 8.24 7.27 3kqxH1 VAL 579 HA 0.02 0.40 0.49 -0.75 4.13 4.29 3kqxH1 VAL 579 HB -0.44 0.08 -0.12 -0.04 2.12 1.59 3kqxH1 VAL 579 HG13 -0.17 -0.02 -0.79 -0.04 0.97 -0.04 3kqxH1 VAL 579 HG23 -1.09 -0.06 -0.16 -0.04 0.95 -0.41 3kqxH1 SER 580 H 0.09 0.27 -0.14 -0.55 8.46 8.14 3kqxH1 SER 580 HA 0.09 -0.04 0.23 -0.75 4.49 4.02 3kqxH1 SER 580 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.90 3kqxH1 SER 580 HB3 0.17 0.04 0.07 -0.04 3.93 4.17 3kqxH1 TRP 581 H 0.34 0.14 -0.14 -0.55 7.97 7.76 3kqxH1 TRP 581 HA -0.08 0.13 0.91 -0.75 4.62 4.82 3kqxH1 TRP 581 HB2 -0.24 -0.04 -0.02 -0.04 3.23 2.89 3kqxH1 TRP 581 HB3 -0.95 -0.03 -0.04 -0.04 3.23 2.18 3kqxH1 TRP 581 HD1 -1.34 -0.12 -0.42 -0.04 7.22 5.29 3kqxH1 TRP 581 HE1 -0.17 0.01 -0.16 -0.04 10.20 9.84 3kqxH1 TRP 581 HE3 0.03 -0.09 -0.13 -0.04 7.59 7.36 3kqxH1 TRP 581 HZ2 -0.07 0.12 -0.26 -0.04 7.44 7.19 3kqxH1 TRP 581 HZ3 -0.00 0.05 -0.17 -0.04 7.13 6.96 3kqxH1 TRP 581 HH2 -0.05 0.10 -0.05 -0.04 7.19 7.15 3kqxH1 ASN 582 H -0.78 0.79 0.19 -0.55 8.53 8.18 3kqxH1 ASN 582 HA -0.07 0.09 0.69 -0.75 4.76 4.72 3kqxH1 ASN 582 HB2 -0.15 0.08 -0.04 -0.04 2.88 2.73 3kqxH1 ASN 582 HB3 -0.35 0.13 0.17 -0.04 2.79 2.71 3kqxH1 ASN 582 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 3kqxH1 ASN 582 HD22 -0.01 0.13 -0.04 -0.04 7.74 7.79 3kqxH1 PHE 583 H 0.23 0.26 0.11 -0.55 8.34 8.39 3kqxH1 PHE 583 HA 0.33 0.10 0.32 -0.75 4.62 4.61 3kqxH1 PHE 583 HB2 0.08 -0.03 0.10 -0.04 3.15 3.26 3kqxH1 PHE 583 HB3 0.11 0.03 0.02 -0.04 3.06 3.17 3kqxH1 PHE 583 HD2 0.12 0.01 0.04 -0.04 7.28 7.40 3kqxH1 PHE 583 HE2 -0.02 0.05 0.01 -0.04 7.38 7.38 3kqxH1 PHE 583 HZ -0.06 -0.02 -0.00 -0.04 7.32 7.20 3kqxH1 LYS 584 H 0.15 0.03 -0.10 -0.55 8.42 7.94 3kqxH1 LYS 584 HA 0.10 0.11 0.47 -0.75 4.32 4.24 3kqxH1 LYS 584 HB2 0.06 -0.06 0.09 -0.04 1.87 1.92 3kqxH1 LYS 584 HB3 0.05 0.09 -0.05 -0.04 1.79 1.84 3kqxH1 LYS 584 HG2 0.06 0.04 0.03 -0.04 1.46 1.55 3kqxH1 LYS 584 HG3 0.08 -0.07 0.02 -0.04 1.46 1.46 3kqxH1 ALA 585 H -0.03 0.00 -0.22 -0.55 8.40 7.61 3kqxH1 ALA 585 HA -0.00 0.18 0.58 -0.75 4.34 4.34 3kqxH1 ALA 585 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 3kqxH1 ARG 586 H -0.04 0.13 -0.41 -0.55 8.46 7.58 3kqxH1 ARG 586 HA 0.20 -0.04 0.27 -0.75 4.34 4.01 3kqxH1 ARG 586 HB2 0.05 0.17 0.05 -0.04 1.90 2.12 3kqxH1 ARG 586 HB3 0.18 -0.08 0.18 -0.04 1.80 2.04 3kqxH1 ARG 586 HG2 0.17 -0.02 -0.00 -0.04 1.67 1.78 3kqxH1 ARG 586 HG3 0.08 0.09 -0.30 -0.04 1.67 1.50 3kqxH1 ARG 586 HD2 0.10 -0.06 0.00 -0.04 3.22 3.22 3kqxH1 ARG 586 HD3 0.08 -0.04 -0.02 -0.04 3.22 3.19 3kqxH1 LYS 587 H -0.82 0.31 0.03 -0.55 8.42 7.39 3kqxH1 LYS 587 HA -0.94 0.13 0.63 -0.75 4.32 3.39 3kqxH1 LYS 587 HB2 -0.26 0.02 0.10 -0.04 1.87 1.70 3kqxH1 LYS 587 HB3 -0.21 0.15 -0.24 -0.04 1.79 1.45 3kqxH1 LYS 587 HG2 -0.23 -0.20 -0.26 -0.04 1.46 0.73 3kqxH1 LYS 587 HG3 -0.19 0.15 -0.21 -0.04 1.46 1.16 3kqxH1 LYS 587 HD2 -0.10 0.03 -0.03 -0.04 1.69 1.54 3kqxH1 LYS 587 HD3 -0.08 0.07 -0.06 -0.04 1.68 1.57 3kqxH1 LYS 587 HE2 -0.01 -0.14 -0.05 -0.04 2.99 2.75 3kqxH1 LYS 587 HE3 0.10 0.02 -0.06 -0.04 2.99 3.01 3kqxH1 PRO 588 HA -0.34 0.08 0.78 -0.51 4.44 4.45 3kqxH1 PRO 588 HB2 -0.01 -0.07 0.05 -0.04 2.28 2.20 3kqxH1 PRO 588 HB3 0.10 -0.02 0.18 -0.04 2.02 2.24 3kqxH1 PRO 588 HG2 -0.03 0.21 0.21 -0.04 2.03 2.38 3kqxH1 PRO 588 HG3 0.20 0.04 0.03 -0.04 2.03 2.26 3kqxH1 PRO 588 HD2 -0.22 0.16 0.20 -0.04 3.68 3.78 3kqxH1 PRO 588 HD3 -0.42 0.17 0.21 -0.04 3.65 3.56 3kqxH1 LYS 589 H -0.01 0.57 0.35 -0.55 8.42 8.77 3kqxH1 LYS 589 HA -0.03 0.26 0.85 -0.75 4.32 4.64 3kqxH1 LYS 589 HB2 0.12 -0.07 0.11 -0.04 1.87 1.99 3kqxH1 LYS 589 HB3 0.06 -0.04 0.01 -0.04 1.79 1.78 3kqxH1 LYS 589 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 3kqxH1 LYS 589 HG3 -0.02 -0.02 -0.20 -0.04 1.46 1.18 3kqxH1 LYS 589 HD2 0.19 0.04 0.02 -0.04 1.69 1.90 3kqxH1 LYS 589 HD3 0.13 -0.08 0.01 -0.04 1.68 1.70 3kqxH1 LYS 589 HE2 0.05 -0.16 -0.03 -0.04 2.99 2.81 3kqxH1 LYS 589 HE3 0.04 0.06 -0.27 -0.04 2.99 2.77 3kqxH1 GLY 590 H 0.02 0.07 0.04 -0.55 8.43 8.01 3kqxH1 GLY 590 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 3kqxH1 GLY 590 HA3 -0.08 0.26 0.55 -0.51 4.01 4.23 3kqxH1 PHE 591 H 0.16 0.05 -0.09 -0.55 8.34 7.91 3kqxH1 PHE 591 HA -0.05 0.09 0.24 -0.75 4.62 4.14 3kqxH1 PHE 591 HB2 -0.01 0.14 -0.05 -0.04 3.15 3.20 3kqxH1 PHE 591 HB3 -0.00 -0.10 -0.06 -0.04 3.06 2.86 3kqxH1 PHE 591 HD2 -0.00 0.02 -0.29 -0.04 7.28 6.97 3kqxH1 PHE 591 HE2 -0.00 0.05 -0.11 -0.04 7.38 7.28 3kqxH1 PHE 591 HZ -0.01 0.24 -0.22 -0.04 7.32 7.28 3kqxH1 GLY 592 H -0.54 0.14 0.10 -0.55 8.43 7.59 3kqxH1 GLY 592 HA2 -0.19 -0.01 0.26 -0.51 4.01 3.57 3kqxH1 GLY 592 HA3 0.04 0.26 0.76 -0.51 4.01 4.56 3kqxH1 VAL 593 H -0.10 0.41 -0.25 -0.55 8.24 7.75 3kqxH1 VAL 593 HA -0.04 0.17 0.33 -0.75 4.13 3.84 3kqxH1 VAL 593 HB -0.11 0.04 0.04 -0.04 2.12 2.05 3kqxH1 VAL 593 HG13 -0.06 -0.04 -0.41 -0.04 0.97 0.43 3kqxH1 VAL 593 HG23 -0.03 0.08 -0.04 -0.04 0.95 0.92 3kqxH1 ARG 594 H -0.21 0.16 -0.07 -0.55 8.46 7.78 3kqxH1 ARG 594 HA -0.54 0.12 0.31 -0.75 4.34 3.47 3kqxH1 ARG 594 HB2 -0.18 -0.01 0.01 -0.04 1.90 1.68 3kqxH1 ARG 594 HB3 -0.19 0.06 -0.02 -0.04 1.80 1.61 3kqxH1 ARG 594 HG2 -0.47 -0.00 -0.01 -0.04 1.67 1.14 3kqxH1 ARG 594 HG3 -0.20 -0.03 0.00 -0.04 1.67 1.41 3kqxH1 ARG 594 HD2 0.10 0.11 -0.03 -0.04 3.22 3.36 3kqxH1 ARG 594 HD3 0.12 0.00 -0.09 -0.04 3.22 3.20 3kqxH1 LEU 595 H -0.22 -0.04 -0.38 -0.55 8.37 7.18 3kqxH1 LEU 595 HA -0.10 0.13 0.36 -0.75 4.35 3.99 3kqxH1 LEU 595 HB2 -0.23 0.02 0.01 -0.04 1.64 1.39 3kqxH1 LEU 595 HB3 -0.17 0.01 0.05 -0.04 1.64 1.49 3kqxH1 LEU 595 HG -0.09 0.01 -0.34 -0.04 1.64 1.18 3kqxH1 LEU 595 HD13 -0.08 0.04 -0.18 -0.04 0.93 0.66 3kqxH1 LEU 595 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 3kqxH1 LEU 596 H -0.07 0.69 -0.13 -0.55 8.37 8.31 3kqxH1 LEU 596 HA 0.05 -0.01 0.30 -0.75 4.35 3.94 3kqxH1 LEU 596 HB2 0.03 0.13 0.06 -0.04 1.64 1.82 3kqxH1 LEU 596 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.59 3kqxH1 LEU 596 HG -0.02 0.11 -0.01 -0.04 1.64 1.68 3kqxH1 LEU 596 HD13 0.04 -0.00 -0.22 -0.04 0.93 0.70 3kqxH1 LEU 596 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 3kqxH1 THR 597 H -0.07 0.56 -0.13 -0.55 8.28 8.09 3kqxH1 THR 597 HA 0.04 0.05 0.52 -0.75 4.39 4.25 3kqxH1 THR 597 HB -0.34 0.03 0.07 -0.04 4.32 4.04 3kqxH1 THR 597 HG23 0.11 -0.01 -0.13 -0.04 1.22 1.15 3kqxH1 GLU 598 H -0.03 0.65 -0.16 -0.55 8.60 8.51 3kqxH1 GLU 598 HA 0.09 0.02 0.42 -0.75 4.29 4.07 3kqxH1 GLU 598 HB2 0.02 0.16 0.18 -0.04 2.09 2.41 3kqxH1 GLU 598 HB3 0.05 -0.10 0.00 -0.04 1.99 1.90 3kqxH1 GLU 598 HG2 0.12 0.05 0.00 -0.04 2.34 2.47 3kqxH1 GLU 598 HG3 0.09 -0.04 -0.18 -0.04 2.34 2.17 3kqxH1 PHE 599 H 0.16 0.46 -0.29 -0.55 8.34 8.11 3kqxH1 PHE 599 HA -0.05 -0.01 0.37 -0.75 4.62 4.18 3kqxH1 PHE 599 HB2 -0.07 -0.03 0.01 -0.04 3.15 3.02 3kqxH1 PHE 599 HB3 -0.05 0.14 0.12 -0.04 3.06 3.23 3kqxH1 PHE 599 HD2 -0.08 0.05 -0.19 -0.04 7.28 7.02 3kqxH1 PHE 599 HE2 -0.18 -0.03 -0.15 -0.04 7.38 6.98 3kqxH1 PHE 599 HZ -0.36 -0.04 -0.14 -0.04 7.32 6.73 3kqxH1 VAL 600 H 0.07 0.48 -0.21 -0.55 8.24 8.03 3kqxH1 VAL 600 HA -0.26 0.00 0.24 -0.75 4.13 3.36 3kqxH1 VAL 600 HB 0.03 0.06 0.14 -0.04 2.12 2.31 3kqxH1 VAL 600 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 3kqxH1 VAL 600 HG23 0.09 0.01 -0.06 -0.04 0.95 0.94 3kqxH1 LEU 601 H -0.00 0.59 -0.13 -0.55 8.37 8.28 3kqxH1 LEU 601 HA -0.02 0.05 0.28 -0.75 4.35 3.91 3kqxH1 LEU 601 HB2 0.05 0.15 0.13 -0.04 1.64 1.93 3kqxH1 LEU 601 HB3 0.03 -0.05 -0.13 -0.04 1.64 1.45 3kqxH1 LEU 601 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 3kqxH1 LEU 601 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 3kqxH1 LEU 601 HD23 0.13 -0.02 -0.11 -0.04 0.89 0.85 3kqxH1 ASN 602 H -0.04 0.54 -0.22 -0.55 8.53 8.26 3kqxH1 ASN 602 HA -0.02 -0.01 0.44 -0.75 4.76 4.41 3kqxH1 ASP 603 H -0.20 0.45 -0.34 -0.55 8.40 7.77 3kqxH1 ASP 603 HA -0.11 -0.07 0.09 -0.75 4.63 3.79 3kqxH1 ASP 603 HB2 -0.24 0.30 0.05 -0.04 2.71 2.79 3kqxH1 ASP 603 HB3 -0.10 -0.05 -0.01 -0.04 2.70 2.50