============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 7 0.840 31.486 55.381 109.403 -99.200 -91.000 TYR 9 0.840 30.127 65.290 101.535 -99.200 -91.000 PHE 12 1.000 34.463 62.363 98.263 -99.200 -91.000 TRP 16 1.040 25.518 62.280 91.783 -99.200 -91.000 TRP6 16 1.020 23.920 60.665 92.431 -99.200 -91.000 PHE 26 1.000 43.962 54.109 98.943 -99.200 -91.000 PHE 77 1.000 37.901 62.386 113.816 -99.200 -91.000 TRP 93 1.040 44.806 72.467 107.384 -99.200 -91.000 TRP6 93 1.020 42.511 72.971 107.566 -99.200 -91.000 PHE 98 1.000 40.289 66.971 112.659 -99.200 -91.000 PHE 101 1.000 37.329 66.362 100.849 -99.200 -91.000 TYR 103 0.840 39.990 76.515 97.759 -99.200 -91.000 TYR 105 0.840 35.749 80.970 98.438 -99.200 -91.000 PHE 106 1.000 29.350 76.859 103.105 -99.200 -91.000 PHE 108 1.000 21.082 81.653 100.002 -99.200 -91.000 TYR 110 0.840 20.911 84.122 90.065 -99.200 -91.000 TRP 132 1.040 13.989 87.141 94.907 -99.200 -91.000 TRP6 132 1.020 15.175 88.896 95.954 -99.200 -91.000 TYR 136 0.840 17.458 77.499 105.526 -99.200 -91.000 TRP 151 1.040 27.071 84.461 104.151 -99.200 -91.000 TRP6 151 1.020 26.142 83.721 102.100 -99.200 -91.000 TYR 155 0.840 20.748 90.156 108.735 -99.200 -91.000 TRP 163 1.040 18.688 82.658 111.255 -99.200 -91.000 TRP6 163 1.020 18.825 81.345 109.292 -99.200 -91.000 TRP 177 1.040 24.147 70.778 97.771 -99.200 -91.000 TRP6 177 1.020 24.575 69.244 96.026 -99.200 -91.000 TYR 181 0.840 22.290 72.343 92.933 -99.200 -91.000 PHE 184 1.000 18.001 76.068 91.945 -99.200 -91.000 TYR 195 0.840 29.483 74.142 98.692 -99.200 -91.000 TYR 201 0.840 25.780 68.882 87.204 -99.200 -91.000 HIS 202 0.900 23.347 73.100 86.970 -99.200 -91.000 TYR 211 0.840 20.458 75.758 86.343 -99.200 -91.000 PHE 216 1.000 23.576 87.021 98.359 -99.200 -91.000 HIS 220 0.900 29.474 84.896 98.285 -99.200 -91.000 TYR 221 0.840 32.006 80.686 107.310 -99.200 -91.000 PHE 242 1.000 41.113 57.919 101.355 -99.200 -91.000 PHE 245 1.000 44.604 58.155 95.932 -99.200 -91.000 PHE 250 1.000 40.638 62.532 97.021 -99.200 -91.000 TRP 259 1.040 30.440 69.190 89.977 -99.200 -91.000 TRP6 259 1.020 31.247 69.820 87.850 -99.200 -91.000 TYR 260 0.840 37.448 77.401 93.362 -99.200 -91.000 PHE 271 1.000 35.911 74.530 88.781 -99.200 -91.000 PHE 283 1.000 31.759 83.314 113.125 -99.200 -91.000 TRP 295 1.040 25.570 82.198 117.385 -99.200 -91.000 TRP6 295 1.020 27.784 82.104 116.556 -99.200 -91.000 TRP 299 1.040 17.939 78.068 111.589 -99.200 -91.000 TRP6 299 1.020 17.656 75.718 111.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qryB1 LYS 19 HA -0.02 -0.02 0.17 -0.75 4.32 3.70 2qryB1 PRO 20 HA -0.01 0.05 0.60 -0.51 4.44 4.56 2qryB1 PRO 20 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.20 2qryB1 PRO 20 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2qryB1 PRO 20 HG2 -0.02 -0.03 0.23 -0.04 2.03 2.17 2qryB1 PRO 20 HG3 -0.02 0.01 0.13 -0.04 2.03 2.10 2qryB1 PRO 20 HD2 -0.03 0.21 0.23 -0.04 3.68 4.04 2qryB1 PRO 20 HD3 -0.02 0.07 0.17 -0.04 3.65 3.83 2qryB1 VAL 21 H -0.01 0.16 0.21 -0.55 8.24 8.05 2qryB1 VAL 21 HA -0.00 0.20 0.98 -0.75 4.13 4.55 2qryB1 VAL 21 HB -0.01 -0.03 0.16 -0.04 2.12 2.20 2qryB1 VAL 21 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.68 2qryB1 VAL 21 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 2qryB1 LEU 22 H 0.01 0.70 0.30 -0.55 8.37 8.83 2qryB1 LEU 22 HA -0.04 0.10 0.83 -0.75 4.35 4.49 2qryB1 LEU 22 HB2 0.05 0.00 -0.08 -0.04 1.64 1.57 2qryB1 LEU 22 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 2qryB1 LEU 22 HG -0.19 -0.00 -0.34 -0.04 1.64 1.07 2qryB1 LEU 22 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2qryB1 LEU 22 HD23 -0.20 0.01 -0.20 -0.04 0.89 0.46 2qryB1 THR 23 H -0.08 0.20 0.19 -0.55 8.28 8.04 2qryB1 THR 23 HA -0.05 0.26 1.01 -0.75 4.39 4.85 2qryB1 THR 23 HB -0.08 0.13 0.15 -0.04 4.32 4.47 2qryB1 THR 23 HG23 0.07 -0.03 -0.21 -0.04 1.22 1.01 2qryB1 VAL 24 H -0.06 0.98 0.41 -0.55 8.24 9.03 2qryB1 VAL 24 HA -0.14 0.26 1.20 -0.75 4.13 4.69 2qryB1 VAL 24 HB -0.17 -0.03 0.05 -0.04 2.12 1.92 2qryB1 VAL 24 HG13 -0.20 -0.01 -0.26 -0.04 0.97 0.46 2qryB1 VAL 24 HG23 -0.59 0.02 -0.31 -0.04 0.95 0.02 2qryB1 TYR 25 H 0.04 0.57 0.41 -0.55 8.29 8.76 2qryB1 TYR 25 HA -0.02 0.13 0.81 -0.75 4.56 4.73 2qryB1 TYR 25 HB2 0.02 -0.00 0.25 -0.04 3.06 3.28 2qryB1 TYR 25 HB3 0.03 -0.03 0.04 -0.04 2.98 2.97 2qryB1 TYR 25 HD2 0.01 0.01 -0.12 -0.04 7.15 7.00 2qryB1 TYR 25 HE2 -0.00 0.07 -0.08 -0.04 6.85 6.79 2qryB1 THR 26 H 0.03 0.69 0.50 -0.55 8.28 8.95 2qryB1 THR 26 HA -0.05 0.23 0.69 -0.75 4.39 4.51 2qryB1 THR 26 HB -0.20 0.02 -0.17 -0.04 4.32 3.93 2qryB1 THR 26 HG23 0.01 0.02 -0.27 -0.04 1.22 0.95 2qryB1 TYR 27 H -0.46 0.18 0.24 -0.55 8.29 7.70 2qryB1 TYR 27 HA 0.06 0.37 0.84 -0.75 4.56 5.07 2qryB1 TYR 27 HB2 0.12 -0.20 0.21 -0.04 3.06 3.14 2qryB1 TYR 27 HB3 0.08 0.08 0.20 -0.04 2.98 3.30 2qryB1 TYR 27 HD2 0.11 -0.11 -0.01 -0.04 7.15 7.10 2qryB1 TYR 27 HE2 0.12 0.11 0.02 -0.04 6.85 7.05 2qryB1 ASP 28 H 0.25 0.13 0.08 -0.55 8.40 8.31 2qryB1 ASP 28 HA 0.08 0.14 0.28 -0.75 4.63 4.37 2qryB1 ASP 28 HB2 0.11 0.08 0.02 -0.04 2.71 2.87 2qryB1 ASP 28 HB3 0.11 0.13 0.07 -0.04 2.70 2.97 2qryB1 SER 29 H 0.41 -0.00 -0.06 -0.55 8.46 8.26 2qryB1 SER 29 HA 0.13 0.12 0.40 -0.75 4.49 4.38 2qryB1 SER 29 HB2 0.32 0.20 0.07 -0.04 3.95 4.50 2qryB1 SER 29 HB3 0.57 -0.12 0.09 -0.04 3.93 4.43 2qryB1 PHE 30 H 0.29 0.11 -0.40 -0.55 8.34 7.79 2qryB1 PHE 30 HA -0.09 0.20 0.62 -0.75 4.62 4.59 2qryB1 PHE 30 HB2 -0.67 -0.11 0.05 -0.04 3.15 2.38 2qryB1 PHE 30 HB3 -0.43 0.05 0.08 -0.04 3.06 2.72 2qryB1 PHE 30 HD2 -0.13 -0.01 -0.19 -0.04 7.28 6.91 2qryB1 PHE 30 HE2 -0.10 0.04 -0.16 -0.04 7.38 7.12 2qryB1 PHE 30 HZ -0.10 0.08 -0.17 -0.04 7.32 7.09 2qryB1 ALA 31 H 0.02 0.26 -0.04 -0.55 8.40 8.10 2qryB1 ALA 31 HA -0.11 0.07 0.48 -0.75 4.34 4.03 2qryB1 ALA 31 HB3 -0.02 -0.00 -0.13 -0.04 1.41 1.22 2qryB1 ALA 32 H -0.31 0.31 -0.26 -0.55 8.40 7.59 2qryB1 ALA 32 HA -0.48 0.02 0.38 -0.75 4.34 3.50 2qryB1 ALA 32 HB3 -1.63 0.01 0.06 -0.04 1.41 -0.19 2qryB1 ASP 33 H -0.48 0.09 0.17 -0.55 8.40 7.63 2qryB1 ASP 33 HA -0.13 0.15 0.44 -0.75 4.63 4.33 2qryB1 ASP 33 HB2 0.17 -0.06 0.11 -0.04 2.71 2.89 2qryB1 ASP 33 HB3 0.09 0.06 0.07 -0.04 2.70 2.87 2qryB1 TRP 34 H -0.70 -0.08 -0.29 -0.55 7.97 6.36 2qryB1 TRP 34 HA 0.03 0.23 0.79 -0.75 4.62 4.91 2qryB1 TRP 34 HB2 0.09 0.07 0.14 -0.04 3.23 3.48 2qryB1 TRP 34 HB3 0.06 -0.05 0.02 -0.04 3.23 3.22 2qryB1 TRP 34 HD1 0.08 0.12 -0.18 -0.04 7.22 7.19 2qryB1 TRP 34 HE1 0.16 -0.10 -0.04 -0.04 10.20 10.18 2qryB1 TRP 34 HE3 0.04 0.04 -0.01 -0.04 7.59 7.62 2qryB1 TRP 34 HZ2 0.10 -0.10 -0.05 -0.04 7.44 7.35 2qryB1 TRP 34 HZ3 0.04 0.03 0.02 -0.04 7.13 7.17 2qryB1 TRP 34 HH2 0.05 -0.01 -0.02 -0.04 7.19 7.18 2qryB1 GLY 35 H -0.46 0.18 -0.51 -0.55 8.43 7.09 2qryB1 GLY 35 HA2 -0.10 0.33 0.79 -0.51 4.01 4.52 2qryB1 GLY 35 HA3 -0.34 0.13 0.37 -0.51 4.01 3.66 2qryB1 PRO 36 HA -0.36 0.12 0.56 -0.51 4.44 4.25 2qryB1 PRO 36 HB2 -0.69 -0.02 -0.09 -0.04 2.28 1.43 2qryB1 PRO 36 HB3 -0.46 0.06 -0.05 -0.04 2.02 1.54 2qryB1 PRO 36 HG2 -2.24 0.00 -0.00 -0.04 2.03 -0.26 2qryB1 PRO 36 HG3 -0.66 -0.03 -0.09 -0.04 2.03 1.21 2qryB1 PRO 36 HD2 -0.52 0.09 0.34 -0.04 3.68 3.55 2qryB1 PRO 36 HD3 -0.33 0.34 -0.34 -0.04 3.65 3.29 2qryB1 GLY 37 H -0.66 0.64 -0.07 -0.55 8.43 7.79 2qryB1 GLY 37 HA2 -0.28 -0.09 0.22 -0.51 4.01 3.35 2qryB1 GLY 37 HA3 -0.26 0.12 0.29 -0.51 4.01 3.65 2qryB1 PRO 38 HA -0.05 -0.01 0.40 -0.51 4.44 4.27 2qryB1 PRO 38 HB2 -0.08 0.07 0.03 -0.04 2.28 2.27 2qryB1 PRO 38 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.98 2qryB1 PRO 38 HG2 -0.10 0.13 0.11 -0.04 2.03 2.13 2qryB1 PRO 38 HG3 -0.10 -0.03 0.02 -0.04 2.03 1.87 2qryB1 PRO 38 HD2 -0.21 0.31 -0.29 -0.04 3.68 3.45 2qryB1 PRO 38 HD3 -0.22 0.24 -0.06 -0.04 3.65 3.57 2qryB1 VAL 39 H -0.14 0.29 -0.29 -0.55 8.24 7.54 2qryB1 VAL 39 HA -0.05 0.00 0.44 -0.75 4.13 3.76 2qryB1 VAL 39 HB -0.20 0.15 0.15 -0.04 2.12 2.17 2qryB1 VAL 39 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 2qryB1 VAL 39 HG23 -0.11 0.01 0.03 -0.04 0.95 0.84 2qryB1 VAL 40 H -0.17 0.69 -0.01 -0.55 8.24 8.20 2qryB1 VAL 40 HA 0.08 0.03 0.40 -0.75 4.13 3.88 2qryB1 VAL 40 HB -0.06 0.11 0.02 -0.04 2.12 2.14 2qryB1 VAL 40 HG13 0.54 -0.03 -0.19 -0.04 0.97 1.25 2qryB1 VAL 40 HG23 -0.73 0.01 -0.05 -0.04 0.95 0.13 2qryB1 LYS 41 H 0.02 0.62 -0.20 -0.55 8.42 8.30 2qryB1 LYS 41 HA 0.16 -0.02 0.43 -0.75 4.32 4.13 2qryB1 LYS 41 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 2qryB1 LYS 41 HB3 0.01 0.12 0.17 -0.04 1.79 2.05 2qryB1 LYS 41 HG2 0.04 -0.03 -0.14 -0.04 1.46 1.29 2qryB1 LYS 41 HG3 0.05 0.00 0.09 -0.04 1.46 1.57 2qryB1 LYS 41 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2qryB1 LYS 41 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2qryB1 LYS 41 HE2 0.01 0.35 0.15 -0.04 2.99 3.46 2qryB1 LYS 41 HE3 0.00 -0.07 0.03 -0.04 2.99 2.91 2qryB1 LYS 42 H 0.02 0.64 -0.00 -0.55 8.42 8.52 2qryB1 LYS 42 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 2qryB1 LYS 42 HB2 0.00 0.11 0.18 -0.04 1.87 2.12 2qryB1 LYS 42 HB3 0.01 0.07 0.12 -0.04 1.79 1.95 2qryB1 LYS 42 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 2qryB1 LYS 42 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 2qryB1 LYS 42 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 2qryB1 LYS 42 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2qryB1 LYS 42 HE2 -0.01 0.10 -0.02 -0.04 2.99 3.02 2qryB1 LYS 42 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2qryB1 ALA 43 H 0.09 0.61 -0.17 -0.55 8.40 8.39 2qryB1 ALA 43 HA 0.08 0.02 0.38 -0.75 4.34 4.06 2qryB1 ALA 43 HB3 0.30 -0.01 0.03 -0.04 1.41 1.69 2qryB1 PHE 44 H 0.18 0.57 -0.14 -0.55 8.34 8.40 2qryB1 PHE 44 HA -0.97 0.00 0.33 -0.75 4.62 3.23 2qryB1 PHE 44 HB2 -0.40 0.06 0.11 -0.04 3.15 2.87 2qryB1 PHE 44 HB3 -0.09 0.06 0.11 -0.04 3.06 3.10 2qryB1 PHE 44 HD2 -0.74 -0.01 -0.08 -0.04 7.28 6.41 2qryB1 PHE 44 HE2 -0.04 -0.00 -0.22 -0.04 7.38 7.08 2qryB1 PHE 44 HZ 0.06 0.01 -0.15 -0.04 7.32 7.20 2qryB1 GLU 45 H -0.00 0.56 -0.18 -0.55 8.60 8.43 2qryB1 GLU 45 HA -0.29 0.18 0.60 -0.75 4.29 4.03 2qryB1 GLU 45 HB2 -0.03 0.07 0.09 -0.04 2.09 2.18 2qryB1 GLU 45 HB3 -0.07 -0.02 0.21 -0.04 1.99 2.07 2qryB1 GLU 45 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 2qryB1 GLU 45 HG3 0.06 0.20 0.14 -0.04 2.34 2.71 2qryB1 ALA 46 H -0.10 0.44 -0.57 -0.55 8.40 7.63 2qryB1 ALA 46 HA -0.07 0.08 0.75 -0.75 4.34 4.34 2qryB1 ALA 46 HB3 -0.03 -0.00 0.15 -0.04 1.41 1.49 2qryB1 ASP 47 H -0.21 -0.04 -0.53 -0.55 8.40 7.07 2qryB1 ASP 47 HA -0.08 0.01 0.50 -0.75 4.63 4.29 2qryB1 ASP 47 HB2 -0.07 0.16 -0.28 -0.04 2.71 2.49 2qryB1 ASP 47 HB3 -0.26 0.11 -0.02 -0.04 2.70 2.49 2qryB1 CYS 48 H -0.39 0.33 0.12 -0.55 8.50 8.01 2qryB1 CYS 48 HA -0.23 0.09 0.90 -0.75 4.58 4.59 2qryB1 CYS 48 HB2 -0.59 0.01 -0.12 -0.04 2.97 2.23 2qryB1 CYS 48 HB3 -1.21 0.11 0.06 -0.04 2.97 1.88 2qryB1 ASN 49 H -0.13 0.12 0.06 -0.55 8.53 8.04 2qryB1 ASN 49 HA -0.11 0.13 0.48 -0.75 4.76 4.52 2qryB1 CYS 50 H -0.13 0.54 0.49 -0.55 8.50 8.86 2qryB1 CYS 50 HA -0.05 0.09 0.51 -0.75 4.58 4.38 2qryB1 CYS 50 HB2 -0.01 0.18 0.12 -0.04 2.97 3.22 2qryB1 CYS 50 HB3 -0.07 -0.02 -0.36 -0.04 2.97 2.48 2qryB1 GLU 51 H -0.01 0.63 0.28 -0.55 8.60 8.95 2qryB1 GLU 51 HA -0.00 0.18 0.95 -0.75 4.29 4.66 2qryB1 GLU 51 HB2 -0.01 0.05 -0.09 -0.04 2.09 2.00 2qryB1 GLU 51 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 2qryB1 GLU 51 HG2 0.00 0.01 -0.40 -0.04 2.34 1.91 2qryB1 GLU 51 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.30 2qryB1 LEU 52 H 0.05 0.23 0.09 -0.55 8.37 8.20 2qryB1 LEU 52 HA 0.04 0.14 0.76 -0.75 4.35 4.54 2qryB1 LEU 52 HB2 0.26 0.06 0.05 -0.04 1.64 1.96 2qryB1 LEU 52 HB3 0.10 -0.04 0.14 -0.04 1.64 1.80 2qryB1 LEU 52 HG 0.03 0.01 -0.09 -0.04 1.64 1.55 2qryB1 LEU 52 HD13 0.24 0.01 -0.13 -0.04 0.93 1.00 2qryB1 LEU 52 HD23 -0.17 -0.00 -0.28 -0.04 0.89 0.40 2qryB1 LYS 53 H -0.03 0.86 0.29 -0.55 8.42 8.98 2qryB1 LYS 53 HA -0.00 0.14 0.77 -0.75 4.32 4.47 2qryB1 LYS 53 HB2 -0.00 0.03 -0.11 -0.04 1.87 1.75 2qryB1 LYS 53 HB3 -0.01 -0.07 0.14 -0.04 1.79 1.80 2qryB1 LYS 53 HG2 0.02 -0.03 -0.10 -0.04 1.46 1.31 2qryB1 LYS 53 HG3 0.01 -0.02 -0.27 -0.04 1.46 1.14 2qryB1 LYS 53 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.54 2qryB1 LYS 53 HD3 0.00 0.05 -0.06 -0.04 1.68 1.63 2qryB1 LYS 53 HE2 0.00 0.02 -0.13 -0.04 2.99 2.84 2qryB1 LYS 53 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 2qryB1 LEU 54 H -0.00 0.27 0.04 -0.55 8.37 8.13 2qryB1 LEU 54 HA -0.02 0.19 0.82 -0.75 4.35 4.59 2qryB1 LEU 54 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 2qryB1 LEU 54 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.51 2qryB1 LEU 54 HG 0.01 -0.01 -0.23 -0.04 1.64 1.36 2qryB1 LEU 54 HD13 0.08 0.01 -0.12 -0.04 0.93 0.86 2qryB1 LEU 54 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 2qryB1 VAL 55 H 0.04 0.77 0.30 -0.55 8.24 8.81 2qryB1 VAL 55 HA -0.00 0.17 0.85 -0.75 4.13 4.39 2qryB1 VAL 55 HB 0.07 -0.05 0.09 -0.04 2.12 2.19 2qryB1 VAL 55 HG13 -0.07 -0.01 -0.24 -0.04 0.97 0.61 2qryB1 VAL 55 HG23 0.06 0.03 -0.20 -0.04 0.95 0.80 2qryB1 ALA 56 H -0.01 0.24 0.04 -0.55 8.40 8.12 2qryB1 ALA 56 HA 0.02 0.20 0.37 -0.75 4.34 4.16 2qryB1 ALA 56 HB3 0.01 -0.03 0.01 -0.04 1.41 1.37 2qryB1 LEU 57 H -0.05 0.44 0.23 -0.55 8.37 8.44 2qryB1 LEU 57 HA -0.10 0.13 0.56 -0.75 4.35 4.19 2qryB1 LEU 57 HB2 -0.45 -0.01 0.01 -0.04 1.64 1.16 2qryB1 LEU 57 HB3 -0.23 -0.04 0.14 -0.04 1.64 1.48 2qryB1 LEU 57 HG -0.19 -0.00 -0.13 -0.04 1.64 1.28 2qryB1 LEU 57 HD13 -0.80 0.01 -0.05 -0.04 0.93 0.05 2qryB1 LEU 57 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.51 2qryB1 GLU 58 H 0.03 0.30 0.10 -0.55 8.60 8.49 2qryB1 GLU 58 HA 0.05 0.17 0.70 -0.75 4.29 4.45 2qryB1 GLU 58 HB2 0.06 -0.00 -0.34 -0.04 2.09 1.77 2qryB1 GLU 58 HB3 0.06 -0.13 -0.01 -0.04 1.99 1.86 2qryB1 GLU 58 HG2 -0.04 -0.05 -0.76 -0.04 2.34 1.46 2qryB1 GLU 58 HG3 0.02 0.11 -0.31 -0.04 2.34 2.11 2qryB1 ASP 59 H 0.08 0.16 0.13 -0.55 8.40 8.22 2qryB1 ASP 59 HA 0.15 -0.02 0.66 -0.75 4.63 4.67 2qryB1 ASP 59 HB2 0.07 0.11 0.07 -0.04 2.71 2.92 2qryB1 ASP 59 HB3 0.07 -0.12 0.20 -0.04 2.70 2.81 2qryB1 GLY 60 H 0.04 -0.00 0.28 -0.55 8.43 8.19 2qryB1 GLY 60 HA2 0.20 0.21 0.35 -0.51 4.01 4.26 2qryB1 GLY 60 HA3 0.07 -0.08 0.43 -0.51 4.01 3.93 2qryB1 VAL 61 H 0.05 0.17 -0.24 -0.55 8.24 7.66 2qryB1 VAL 61 HA 0.06 0.04 0.41 -0.75 4.13 3.88 2qryB1 VAL 61 HB 0.03 -0.07 -0.51 -0.04 2.12 1.52 2qryB1 VAL 61 HG13 0.03 0.03 -0.15 -0.04 0.97 0.83 2qryB1 VAL 61 HG23 0.01 -0.01 -0.42 -0.04 0.95 0.48 2qryB1 SER 62 H 0.06 0.32 -0.04 -0.55 8.46 8.25 2qryB1 SER 62 HA 0.06 0.08 0.41 -0.75 4.49 4.29 2qryB1 SER 62 HB2 0.06 -0.07 0.15 -0.04 3.95 4.05 2qryB1 SER 62 HB3 0.05 0.04 0.04 -0.04 3.93 4.01 2qryB1 LEU 63 H 0.10 0.43 -0.57 -0.55 8.37 7.79 2qryB1 LEU 63 HA 0.10 -0.00 0.22 -0.75 4.35 3.91 2qryB1 LEU 63 HB2 0.14 0.27 -0.04 -0.04 1.64 1.97 2qryB1 LEU 63 HB3 0.18 -0.02 -0.21 -0.04 1.64 1.54 2qryB1 LEU 63 HG 0.15 0.08 -0.49 -0.04 1.64 1.34 2qryB1 LEU 63 HD13 0.17 -0.03 -0.31 -0.04 0.93 0.73 2qryB1 LEU 63 HD23 0.10 0.00 -0.18 -0.04 0.89 0.78 2qryB1 LEU 64 H 0.12 0.28 -0.20 -0.55 8.37 8.02 2qryB1 LEU 64 HA 0.20 0.04 0.36 -0.75 4.35 4.20 2qryB1 LEU 64 HB2 0.12 -0.07 0.07 -0.04 1.64 1.72 2qryB1 LEU 64 HB3 0.09 0.11 0.11 -0.04 1.64 1.91 2qryB1 LEU 64 HG 0.11 0.06 -0.25 -0.04 1.64 1.51 2qryB1 LEU 64 HD13 0.27 0.00 -0.04 -0.04 0.93 1.12 2qryB1 LEU 64 HD23 0.07 -0.02 -0.13 -0.04 0.89 0.76 2qryB1 ASN 65 H 0.08 0.33 -0.11 -0.55 8.53 8.28 2qryB1 ASN 65 HA 0.06 0.01 0.31 -0.75 4.76 4.39 2qryB1 ASN 65 HB2 0.05 0.03 0.12 -0.04 2.88 3.04 2qryB1 ASN 65 HB3 0.04 0.00 0.00 -0.04 2.79 2.80 2qryB1 ASN 65 HD21 0.04 0.02 -0.05 -0.04 7.03 7.00 2qryB1 ASN 65 HD22 0.04 -0.04 -0.02 -0.04 7.74 7.68 2qryB1 ARG 66 H 0.07 0.62 -0.24 -0.55 8.46 8.36 2qryB1 ARG 66 HA 0.05 0.05 0.45 -0.75 4.34 4.14 2qryB1 ARG 66 HB2 0.04 -0.07 0.04 -0.04 1.90 1.86 2qryB1 ARG 66 HB3 0.06 0.05 0.06 -0.04 1.80 1.92 2qryB1 ARG 66 HG2 0.04 -0.01 -0.19 -0.04 1.67 1.47 2qryB1 ARG 66 HG3 0.03 0.03 0.02 -0.04 1.67 1.72 2qryB1 ARG 66 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2qryB1 ARG 66 HD3 -0.05 -0.06 -0.12 -0.04 3.22 2.94 2qryB1 LEU 67 H 0.12 0.43 -0.11 -0.55 8.37 8.27 2qryB1 LEU 67 HA 0.12 -0.03 0.42 -0.75 4.35 4.10 2qryB1 LEU 67 HB2 0.17 -0.03 0.09 -0.04 1.64 1.83 2qryB1 LEU 67 HB3 0.11 0.06 0.12 -0.04 1.64 1.89 2qryB1 LEU 67 HG -0.08 0.03 -0.16 -0.04 1.64 1.39 2qryB1 LEU 67 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.82 2qryB1 LEU 67 HD23 -0.18 -0.03 -0.11 -0.04 0.89 0.53 2qryB1 ARG 68 H 0.07 0.47 -0.28 -0.55 8.46 8.17 2qryB1 ARG 68 HA 0.02 -0.02 0.20 -0.75 4.34 3.78 2qryB1 ARG 68 HB2 0.04 0.19 0.12 -0.04 1.90 2.21 2qryB1 ARG 68 HB3 0.03 -0.06 0.09 -0.04 1.80 1.82 2qryB1 ARG 68 HG2 0.06 -0.07 -0.03 -0.04 1.67 1.59 2qryB1 ARG 68 HG3 0.08 0.34 -0.02 -0.04 1.67 2.03 2qryB1 ARG 68 HD2 0.07 -0.09 -0.13 -0.04 3.22 3.03 2qryB1 ARG 68 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.13 2qryB1 GLU 70 HA 0.03 -0.11 0.23 -0.75 4.29 3.69 2qryB1 GLU 70 HB2 0.06 0.08 0.08 -0.04 2.09 2.26 2qryB1 GLU 70 HB3 0.05 -0.14 -0.15 -0.04 1.99 1.72 2qryB1 GLU 70 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 2qryB1 GLU 70 HG3 0.09 0.39 0.05 -0.04 2.34 2.82 2qryB1 GLY 71 H 0.00 0.72 -0.49 -0.55 8.43 8.11 2qryB1 GLY 71 HA2 -0.03 0.04 0.29 -0.51 4.01 3.81 2qryB1 GLY 71 HA3 -0.01 -0.06 0.49 -0.51 4.01 3.92 2qryB1 LYS 72 H -0.02 0.12 0.26 -0.55 8.42 8.23 2qryB1 LYS 72 HA -0.05 0.15 0.67 -0.75 4.32 4.34 2qryB1 LYS 72 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 2qryB1 LYS 72 HB3 -0.03 0.03 0.13 -0.04 1.79 1.88 2qryB1 LYS 72 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.43 2qryB1 LYS 72 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.43 2qryB1 LYS 72 HD2 -0.04 0.01 0.02 -0.04 1.69 1.63 2qryB1 LYS 72 HD3 -0.06 0.04 -0.22 -0.04 1.68 1.41 2qryB1 LYS 72 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.86 2qryB1 LYS 72 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2qryB1 ASN 73 H -0.01 0.40 0.00 -0.55 8.53 8.37 2qryB1 ASN 73 HA -0.01 0.07 0.47 -0.75 4.76 4.54 2qryB1 ASN 73 HB2 0.01 0.19 0.11 -0.04 2.88 3.15 2qryB1 ASN 73 HB3 0.01 -0.07 0.13 -0.04 2.79 2.82 2qryB1 ASN 73 HD21 0.00 -0.05 0.03 -0.04 7.03 6.97 2qryB1 ASN 73 HD22 0.01 0.04 0.05 -0.04 7.74 7.80 2qryB1 SER 74 H -0.02 0.13 -1.03 -0.55 8.46 6.99 2qryB1 SER 74 HA 0.04 -0.03 0.36 -0.75 4.49 4.11 2qryB1 SER 74 HB2 -0.01 0.10 -0.07 -0.04 3.95 3.93 2qryB1 SER 74 HB3 -0.08 0.13 -0.02 -0.04 3.93 3.91 2qryB1 LYS 75 H 0.06 0.06 0.15 -0.55 8.42 8.14 2qryB1 LYS 75 HA -0.04 0.22 0.63 -0.75 4.32 4.37 2qryB1 LYS 75 HB2 0.12 -0.07 0.04 -0.04 1.87 1.92 2qryB1 LYS 75 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 2qryB1 LYS 75 HG2 0.02 0.05 -0.01 -0.04 1.46 1.47 2qryB1 LYS 75 HG3 0.05 0.09 0.01 -0.04 1.46 1.56 2qryB1 LYS 75 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 2qryB1 LYS 75 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 2qryB1 LYS 75 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.96 2qryB1 LYS 75 HE3 0.08 0.04 0.00 -0.04 2.99 3.07 2qryB1 ALA 76 H -0.40 -0.02 -0.12 -0.55 8.40 7.31 2qryB1 ALA 76 HA -0.47 0.01 0.35 -0.75 4.34 3.48 2qryB1 ALA 76 HB3 -1.30 0.01 -0.04 -0.04 1.41 0.04 2qryB1 ASP 77 H -0.21 0.56 0.43 -0.55 8.40 8.64 2qryB1 ASP 77 HA -0.11 0.09 0.83 -0.75 4.63 4.69 2qryB1 ASP 77 HB2 -0.13 0.12 0.25 -0.04 2.71 2.91 2qryB1 ASP 77 HB3 -0.08 -0.05 0.06 -0.04 2.70 2.59 2qryB1 VAL 78 H -0.17 0.40 0.42 -0.55 8.24 8.33 2qryB1 VAL 78 HA -0.01 0.28 0.96 -0.75 4.13 4.60 2qryB1 VAL 78 HB -0.26 -0.04 -0.02 -0.04 2.12 1.76 2qryB1 VAL 78 HG13 0.00 0.00 -0.30 -0.04 0.97 0.63 2qryB1 VAL 78 HG23 -0.09 0.00 -0.25 -0.04 0.95 0.57 2qryB1 VAL 79 H 0.12 0.60 0.26 -0.55 8.24 8.66 2qryB1 VAL 79 HA 0.09 0.20 1.03 -0.75 4.13 4.70 2qryB1 VAL 79 HB 0.38 -0.00 0.12 -0.04 2.12 2.57 2qryB1 VAL 79 HG13 0.22 -0.03 -0.23 -0.04 0.97 0.89 2qryB1 VAL 79 HG23 0.18 0.00 -0.16 -0.04 0.95 0.94 2qryB1 LEU 80 H -0.02 0.82 0.23 -0.55 8.37 8.85 2qryB1 LEU 80 HA -0.01 0.15 1.06 -0.75 4.35 4.79 2qryB1 LEU 80 HB2 -0.13 0.00 -0.14 -0.04 1.64 1.33 2qryB1 LEU 80 HB3 -0.30 -0.00 0.05 -0.04 1.64 1.34 2qryB1 LEU 80 HG -0.68 0.04 -0.14 -0.04 1.64 0.82 2qryB1 LEU 80 HD13 -0.20 0.02 -0.16 -0.04 0.93 0.55 2qryB1 LEU 80 HD23 -1.59 -0.02 -0.28 -0.04 0.89 -1.03 2qryB1 GLY 81 H 0.17 0.56 0.36 -0.55 8.43 8.97 2qryB1 GLY 81 HA2 0.32 0.01 0.35 -0.51 4.01 4.18 2qryB1 GLY 81 HA3 0.15 0.04 0.89 -0.51 4.01 4.58 2qryB1 LEU 82 H 0.13 0.20 0.17 -0.55 8.37 8.32 2qryB1 LEU 82 HA 0.10 0.11 0.61 -0.75 4.35 4.41 2qryB1 LEU 82 HB2 0.01 0.05 -0.07 -0.04 1.64 1.60 2qryB1 LEU 82 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.58 2qryB1 LEU 82 HG 0.11 0.01 -0.13 -0.04 1.64 1.58 2qryB1 LEU 82 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.78 2qryB1 LEU 82 HD23 0.12 0.02 -0.08 -0.04 0.89 0.90 2qryB1 ASP 83 H 0.02 0.11 0.16 -0.55 8.40 8.14 2qryB1 ASP 83 HA 0.01 0.30 0.85 -0.75 4.63 5.04 2qryB1 ASP 83 HB2 0.07 -0.00 0.10 -0.04 2.71 2.83 2qryB1 ASP 83 HB3 0.06 0.10 -0.21 -0.04 2.70 2.62 2qryB1 ASN 84 H 0.11 0.40 0.29 -0.55 8.53 8.80 2qryB1 ASN 84 HA 0.18 0.06 0.44 -0.75 4.76 4.69 2qryB1 ASN 84 HB2 0.16 0.06 0.13 -0.04 2.88 3.18 2qryB1 ASN 84 HB3 0.35 0.13 0.20 -0.04 2.79 3.44 2qryB1 ASN 84 HD21 0.19 0.34 0.17 -0.04 7.03 7.69 2qryB1 ASN 84 HD22 0.13 0.04 0.01 -0.04 7.74 7.87 2qryB1 ASN 85 H 0.13 0.06 -0.26 -0.55 8.53 7.91 2qryB1 ASN 85 HA 0.14 0.17 0.53 -0.75 4.76 4.84 2qryB1 ASN 85 HB2 0.11 -0.05 -0.03 -0.04 2.88 2.86 2qryB1 ASN 85 HB3 0.12 0.04 0.05 -0.04 2.79 2.96 2qryB1 ASN 85 HD21 0.36 0.10 -0.04 -0.04 7.03 7.41 2qryB1 ASN 85 HD22 0.18 -0.06 -0.05 -0.04 7.74 7.77 2qryB1 LEU 86 H 0.00 0.43 -0.28 -0.55 8.37 7.97 2qryB1 LEU 86 HA -0.02 0.24 0.96 -0.75 4.35 4.78 2qryB1 LEU 86 HB2 -0.05 0.02 0.07 -0.04 1.64 1.64 2qryB1 LEU 86 HB3 -0.03 0.01 0.09 -0.04 1.64 1.68 2qryB1 LEU 86 HG 0.03 -0.12 -0.16 -0.04 1.64 1.36 2qryB1 LEU 86 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.85 2qryB1 LEU 86 HD23 0.02 0.06 -0.11 -0.04 0.89 0.81 2qryB1 LEU 87 H -0.13 0.28 -0.08 -0.55 8.37 7.90 2qryB1 LEU 87 HA -0.73 0.06 0.28 -0.75 4.35 3.20 2qryB1 LEU 87 HB2 -0.15 -0.00 0.10 -0.04 1.64 1.55 2qryB1 LEU 87 HB3 -0.26 0.01 -0.00 -0.04 1.64 1.35 2qryB1 LEU 87 HG -0.04 0.01 0.12 -0.04 1.64 1.69 2qryB1 LEU 87 HD13 -0.11 0.02 0.01 -0.04 0.93 0.81 2qryB1 LEU 87 HD23 -0.39 -0.01 -0.13 -0.04 0.89 0.32 2qryB1 ASP 88 H -0.08 0.13 -0.30 -0.55 8.40 7.61 2qryB1 ASP 88 HA -0.02 0.11 0.42 -0.75 4.63 4.39 2qryB1 ASP 88 HB2 -0.03 -0.16 -0.30 -0.04 2.71 2.18 2qryB1 ASP 88 HB3 -0.02 0.08 -0.12 -0.04 2.70 2.59 2qryB1 ALA 89 H -0.03 0.15 -0.14 -0.55 8.40 7.84 2qryB1 ALA 89 HA 0.02 0.12 0.48 -0.75 4.34 4.19 2qryB1 ALA 89 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2qryB1 ALA 90 H -0.05 0.56 -0.12 -0.55 8.40 8.25 2qryB1 ALA 90 HA 0.23 0.07 0.35 -0.75 4.34 4.23 2qryB1 ALA 90 HB3 -0.14 -0.01 -0.04 -0.04 1.41 1.18 2qryB1 SER 91 H 0.06 0.46 -0.26 -0.55 8.46 8.17 2qryB1 SER 91 HA 0.36 0.01 0.45 -0.75 4.49 4.55 2qryB1 SER 91 HB2 0.22 -0.01 0.11 -0.04 3.95 4.24 2qryB1 SER 91 HB3 0.08 0.06 0.18 -0.04 3.93 4.22 2qryB1 LYS 92 H 0.08 0.42 -0.21 -0.55 8.42 8.16 2qryB1 LYS 92 HA 0.06 0.05 0.39 -0.75 4.32 4.06 2qryB1 LYS 92 HB2 0.04 0.08 0.12 -0.04 1.87 2.07 2qryB1 LYS 92 HB3 0.03 -0.02 0.12 -0.04 1.79 1.88 2qryB1 LYS 92 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 2qryB1 LYS 92 HG3 0.03 0.13 0.11 -0.04 1.46 1.69 2qryB1 LYS 92 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2qryB1 LYS 92 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2qryB1 LYS 92 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2qryB1 LYS 92 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 2qryB1 THR 93 H 0.15 0.22 -0.69 -0.55 8.28 7.41 2qryB1 THR 93 HA 0.05 0.14 0.63 -0.75 4.39 4.46 2qryB1 THR 93 HB 0.04 0.01 0.04 -0.04 4.32 4.37 2qryB1 THR 93 HG23 0.10 0.07 -0.01 -0.04 1.22 1.34 2qryB1 GLY 94 H 0.13 0.35 -0.06 -0.55 8.43 8.30 2qryB1 GLY 94 HA2 0.07 0.06 0.35 -0.51 4.01 3.98 2qryB1 GLY 94 HA3 0.03 0.09 0.44 -0.51 4.01 4.06 2qryB1 LEU 95 H 0.01 0.06 -0.31 -0.55 8.37 7.58 2qryB1 LEU 95 HA -0.17 0.15 0.54 -0.75 4.35 4.11 2qryB1 LEU 95 HB2 -0.41 -0.03 -0.02 -0.04 1.64 1.14 2qryB1 LEU 95 HB3 -0.65 -0.04 -0.03 -0.04 1.64 0.88 2qryB1 LEU 95 HG -0.16 0.05 -0.07 -0.04 1.64 1.42 2qryB1 LEU 95 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.63 2qryB1 LEU 95 HD23 -0.06 -0.01 -0.18 -0.04 0.89 0.60 2qryB1 PHE 96 H 0.12 0.07 -0.17 -0.55 8.34 7.81 2qryB1 PHE 96 HA -0.04 0.21 1.08 -0.75 4.62 5.11 2qryB1 PHE 96 HB2 -0.13 -0.07 -0.09 -0.04 3.15 2.82 2qryB1 PHE 96 HB3 -0.22 0.16 -0.04 -0.04 3.06 2.92 2qryB1 PHE 96 HD2 0.10 0.12 -0.31 -0.04 7.28 7.15 2qryB1 PHE 96 HE2 0.13 -0.01 -0.10 -0.04 7.38 7.35 2qryB1 PHE 96 HZ 0.14 -0.04 -0.13 -0.04 7.32 7.25 2qryB1 ALA 97 H 0.06 0.65 0.15 -0.55 8.40 8.71 2qryB1 ALA 97 HA 0.00 0.13 0.82 -0.75 4.34 4.54 2qryB1 ALA 97 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.32 2qryB1 LYS 98 H -0.01 0.07 0.13 -0.55 8.42 8.04 2qryB1 LYS 98 HA -0.04 0.10 0.49 -0.75 4.32 4.12 2qryB1 LYS 98 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 2qryB1 LYS 98 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.69 2qryB1 LYS 98 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 2qryB1 LYS 98 HG3 -0.01 0.03 0.09 -0.04 1.46 1.53 2qryB1 LYS 98 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 2qryB1 LYS 98 HD3 -0.00 0.01 0.06 -0.04 1.68 1.70 2qryB1 LYS 98 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2qryB1 LYS 98 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.88 2qryB1 SER 99 H -0.03 0.63 0.42 -0.55 8.46 8.93 2qryB1 SER 99 HA -0.02 0.11 0.57 -0.75 4.49 4.39 2qryB1 SER 99 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.89 2qryB1 SER 99 HB3 -0.04 0.21 -0.01 -0.04 3.93 4.05 2qryB1 GLY 100 H 0.00 0.10 0.06 -0.55 8.43 8.04 2qryB1 GLY 100 HA2 0.00 -0.05 0.24 -0.51 4.01 3.69 2qryB1 GLY 100 HA3 0.00 0.18 0.58 -0.51 4.01 4.26 2qryB1 VAL 101 H 0.00 0.01 -0.16 -0.55 8.24 7.54 2qryB1 VAL 101 HA -0.01 0.16 0.74 -0.75 4.13 4.27 2qryB1 VAL 101 HB -0.01 -0.08 -0.08 -0.04 2.12 1.91 2qryB1 VAL 101 HG13 -0.05 0.08 -0.15 -0.04 0.97 0.81 2qryB1 VAL 101 HG23 -0.04 0.05 -0.37 -0.04 0.95 0.55 2qryB1 ALA 102 H -0.00 0.17 0.08 -0.55 8.40 8.09 2qryB1 ALA 102 HA 0.02 0.02 0.37 -0.75 4.34 3.99 2qryB1 ALA 102 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2qryB1 ALA 103 H 0.03 0.10 0.18 -0.55 8.40 8.16 2qryB1 ALA 103 HA 0.10 0.19 0.49 -0.75 4.34 4.37 2qryB1 ALA 103 HB3 0.07 0.02 0.14 -0.04 1.41 1.60 2qryB1 ASP 104 H 0.02 0.00 -0.11 -0.55 8.40 7.76 2qryB1 ASP 104 HA 0.02 0.30 0.76 -0.75 4.63 4.96 2qryB1 ASP 104 HB2 0.00 0.05 0.13 -0.04 2.71 2.84 2qryB1 ASP 104 HB3 0.01 0.02 0.09 -0.04 2.70 2.79 2qryB1 ALA 105 H -0.00 0.28 -0.66 -0.55 8.40 7.48 2qryB1 ALA 105 HA -0.02 0.08 0.53 -0.75 4.34 4.18 2qryB1 ALA 105 HB3 -0.03 0.03 0.04 -0.04 1.41 1.40 2qryB1 VAL 106 H -0.01 0.08 -0.71 -0.55 8.24 7.05 2qryB1 VAL 106 HA -0.06 0.23 0.78 -0.75 4.13 4.33 2qryB1 VAL 106 HB -0.06 0.03 -0.06 -0.04 2.12 1.99 2qryB1 VAL 106 HG13 -0.18 -0.05 -0.26 -0.04 0.97 0.45 2qryB1 VAL 106 HG23 -0.17 0.01 -0.15 -0.04 0.95 0.60 2qryB1 ASN 107 H -0.03 0.68 0.19 -0.55 8.53 8.82 2qryB1 ASN 107 HA -0.02 0.07 0.96 -0.75 4.76 5.02 2qryB1 ASN 107 HB2 -0.01 -0.03 -0.09 -0.04 2.88 2.71 2qryB1 ASN 107 HB3 0.00 0.14 0.08 -0.04 2.79 2.98 2qryB1 ASN 107 HD21 -0.01 -0.06 -0.13 -0.04 7.03 6.79 2qryB1 ASN 107 HD22 0.02 0.05 -0.13 -0.04 7.74 7.64 2qryB1 VAL 108 H -0.04 0.16 0.03 -0.55 8.24 7.84 2qryB1 VAL 108 HA -0.34 0.26 0.82 -0.75 4.13 4.12 2qryB1 VAL 108 HB -0.00 -0.03 -0.18 -0.04 2.12 1.86 2qryB1 VAL 108 HG13 -0.13 0.02 -0.21 -0.04 0.97 0.61 2qryB1 VAL 108 HG23 -0.19 -0.01 -0.29 -0.04 0.95 0.43 2qryB1 PRO 109 HA -0.14 -0.01 0.45 -0.51 4.44 4.22 2qryB1 PRO 109 HB2 -0.19 0.00 0.07 -0.04 2.28 2.12 2qryB1 PRO 109 HB3 -0.12 0.03 0.06 -0.04 2.02 1.95 2qryB1 PRO 109 HG2 -0.60 0.04 0.04 -0.04 2.03 1.47 2qryB1 PRO 109 HG3 -0.43 0.07 0.03 -0.04 2.03 1.66 2qryB1 PRO 109 HD2 -0.83 0.07 0.14 -0.04 3.68 3.02 2qryB1 PRO 109 HD3 -1.38 0.23 0.17 -0.04 3.65 2.63 2qryB1 GLY 110 H -0.06 0.10 0.21 -0.55 8.43 8.14 2qryB1 GLY 110 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.76 2qryB1 GLY 110 HA3 -0.04 0.13 0.64 -0.51 4.01 4.24 2qryB1 GLY 111 H -0.01 0.51 -0.12 -0.55 8.43 8.26 2qryB1 GLY 111 HA2 0.05 0.03 0.35 -0.51 4.01 3.94 2qryB1 GLY 111 HA3 0.03 0.03 0.47 -0.51 4.01 4.03 2qryB1 TRP 112 H 0.14 0.23 0.14 -0.55 7.97 7.93 2qryB1 TRP 112 HA -0.03 0.06 0.58 -0.75 4.62 4.47 2qryB1 TRP 112 HB2 -0.05 0.06 -0.31 -0.04 3.23 2.90 2qryB1 TRP 112 HB3 -0.03 0.09 0.03 -0.04 3.23 3.28 2qryB1 TRP 112 HD1 -0.00 -0.04 -0.12 -0.04 7.22 7.02 2qryB1 TRP 112 HE1 0.04 0.32 0.16 -0.04 10.20 10.68 2qryB1 TRP 112 HE3 -0.06 0.19 0.01 -0.04 7.59 7.69 2qryB1 TRP 112 HZ2 0.07 -0.05 -0.10 -0.04 7.44 7.32 2qryB1 TRP 112 HZ3 -0.05 -0.05 0.01 -0.04 7.13 6.99 2qryB1 TRP 112 HH2 -0.04 -0.13 -0.10 -0.04 7.19 6.88 2qryB1 ASN 113 H -0.62 0.18 -0.02 -0.55 8.53 7.52 2qryB1 ASN 113 HA -0.00 0.16 0.77 -0.75 4.76 4.92 2qryB1 ASN 113 HB2 -0.06 0.05 -0.17 -0.04 2.88 2.66 2qryB1 ASN 113 HB3 -0.14 -0.02 0.16 -0.04 2.79 2.75 2qryB1 ASN 113 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.95 2qryB1 ASN 113 HD22 -0.06 -0.01 0.04 -0.04 7.74 7.67 2qryB1 ASN 114 H 0.06 0.38 0.01 -0.55 8.53 8.44 2qryB1 ASN 114 HA -0.05 0.10 0.74 -0.75 4.76 4.79 2qryB1 ASN 114 HB2 -0.50 0.03 -0.14 -0.04 2.88 2.23 2qryB1 ASN 114 HB3 0.31 0.21 0.15 -0.04 2.79 3.41 2qryB1 ASN 114 HD21 0.16 0.01 0.02 -0.04 7.03 7.17 2qryB1 ASN 114 HD22 -0.12 0.07 0.06 -0.04 7.74 7.71 2qryB1 ASP 115 H 0.02 0.18 0.10 -0.55 8.40 8.16 2qryB1 ASP 115 HA 0.06 0.22 0.55 -0.75 4.63 4.70 2qryB1 ASP 115 HB2 0.01 -0.02 0.21 -0.04 2.71 2.87 2qryB1 ASP 115 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 2qryB1 THR 116 H 0.05 -0.05 -0.47 -0.55 8.28 7.26 2qryB1 THR 116 HA -0.14 0.17 1.11 -0.75 4.39 4.77 2qryB1 THR 116 HB -0.41 -0.10 -0.01 -0.04 4.32 3.75 2qryB1 THR 116 HG23 -0.69 0.13 -0.25 -0.04 1.22 0.36 2qryB1 PHE 117 H 0.18 -0.06 0.02 -0.55 8.34 7.93 2qryB1 PHE 117 HA 0.02 0.33 0.83 -0.75 4.62 5.05 2qryB1 PHE 117 HB2 0.33 -0.05 0.06 -0.04 3.15 3.44 2qryB1 PHE 117 HB3 0.13 -0.01 -0.14 -0.04 3.06 3.01 2qryB1 PHE 117 HD2 -0.10 -0.01 -0.14 -0.04 7.28 6.99 2qryB1 PHE 117 HE2 -0.64 0.02 -0.14 -0.04 7.38 6.58 2qryB1 PHE 117 HZ -0.15 0.05 -0.36 -0.04 7.32 6.82 2qryB1 VAL 118 H 0.06 0.64 0.34 -0.55 8.24 8.73 2qryB1 VAL 118 HA -0.10 0.20 0.83 -0.75 4.13 4.31 2qryB1 VAL 118 HB -0.07 -0.06 0.14 -0.04 2.12 2.09 2qryB1 VAL 118 HG13 -0.14 0.11 -0.10 -0.04 0.97 0.80 2qryB1 VAL 118 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.80 2qryB1 PRO 119 HA -0.45 0.33 0.59 -0.51 4.44 4.39 2qryB1 PRO 119 HB2 -0.51 0.03 -0.06 -0.04 2.28 1.70 2qryB1 PRO 119 HB3 -0.72 -0.01 0.01 -0.04 2.02 1.26 2qryB1 PRO 119 HG2 -1.69 0.02 -0.02 -0.04 2.03 0.30 2qryB1 PRO 119 HG3 -2.91 -0.04 -0.04 -0.04 2.03 -1.01 2qryB1 PRO 119 HD2 -0.59 0.14 0.15 -0.04 3.68 3.34 2qryB1 PRO 119 HD3 -0.89 0.25 0.30 -0.04 3.65 3.27 2qryB1 PHE 120 H -0.48 0.26 0.32 -0.55 8.34 7.89 2qryB1 PHE 120 HA -0.19 0.26 0.88 -0.75 4.62 4.83 2qryB1 PHE 120 HB2 -0.13 0.01 0.02 -0.04 3.15 3.01 2qryB1 PHE 120 HB3 -0.27 0.09 -0.17 -0.04 3.06 2.67 2qryB1 PHE 120 HD2 0.00 0.04 -0.35 -0.04 7.28 6.93 2qryB1 PHE 120 HE2 -0.01 -0.03 -0.17 -0.04 7.38 7.13 2qryB1 PHE 120 HZ -0.16 -0.10 -0.13 -0.04 7.32 6.89 2qryB1 ASP 121 H -0.55 0.14 0.31 -0.55 8.40 7.76 2qryB1 ASP 121 HA -0.08 0.19 0.44 -0.75 4.63 4.44 2qryB1 ASP 121 HB2 -0.13 0.26 0.05 -0.04 2.71 2.85 2qryB1 ASP 121 HB3 0.09 0.11 -0.00 -0.04 2.70 2.85 2qryB1 TYR 122 H -0.32 0.87 0.36 -0.55 8.29 8.65 2qryB1 TYR 122 HA -0.24 -0.02 0.87 -0.75 4.56 4.42 2qryB1 TYR 122 HB2 -0.23 0.05 0.29 -0.04 3.06 3.13 2qryB1 TYR 122 HB3 -0.19 -0.07 -0.06 -0.04 2.98 2.61 2qryB1 TYR 122 HD2 -0.22 -0.04 -0.20 -0.04 7.15 6.65 2qryB1 TYR 122 HE2 -0.08 0.08 -0.06 -0.04 6.85 6.75 2qryB1 GLY 123 H -0.15 0.57 0.46 -0.55 8.43 8.76 2qryB1 GLY 123 HA2 -0.03 0.16 0.58 -0.51 4.01 4.21 2qryB1 GLY 123 HA3 -0.11 0.01 0.41 -0.51 4.01 3.81 2qryB1 TYR 124 H 0.15 0.14 0.27 -0.55 8.29 8.30 2qryB1 TYR 124 HA -0.30 0.34 1.11 -0.75 4.56 4.96 2qryB1 TYR 124 HB2 -0.09 -0.07 0.15 -0.04 3.06 3.02 2qryB1 TYR 124 HB3 -0.11 0.07 0.00 -0.04 2.98 2.89 2qryB1 TYR 124 HD2 0.03 -0.00 -0.11 -0.04 7.15 7.03 2qryB1 TYR 124 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 2qryB1 PHE 125 H -0.57 0.37 0.27 -0.55 8.34 7.86 2qryB1 PHE 125 HA -0.47 0.24 0.70 -0.75 4.62 4.34 2qryB1 PHE 125 HB2 -0.49 -0.05 0.11 -0.04 3.15 2.68 2qryB1 PHE 125 HB3 -0.30 0.00 0.10 -0.04 3.06 2.82 2qryB1 PHE 125 HD2 -0.55 0.07 -0.02 -0.04 7.28 6.75 2qryB1 PHE 125 HE2 -0.10 -0.04 -0.12 -0.04 7.38 7.08 2qryB1 PHE 125 HZ -0.00 -0.08 -0.15 -0.04 7.32 7.05 2qryB1 ALA 126 H -0.04 0.64 0.29 -0.55 8.40 8.74 2qryB1 ALA 126 HA 0.28 0.03 0.45 -0.75 4.34 4.35 2qryB1 ALA 126 HB3 0.08 0.08 -0.19 -0.04 1.41 1.34 2qryB1 PHE 127 H 0.32 0.19 0.11 -0.55 8.34 8.40 2qryB1 PHE 127 HA 0.11 0.26 0.85 -0.75 4.62 5.08 2qryB1 PHE 127 HB2 0.02 -0.02 0.09 -0.04 3.15 3.19 2qryB1 PHE 127 HB3 0.05 0.06 -0.08 -0.04 3.06 3.05 2qryB1 PHE 127 HD2 0.14 -0.02 -0.20 -0.04 7.28 7.16 2qryB1 PHE 127 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.24 2qryB1 PHE 127 HZ -0.03 0.03 -0.09 -0.04 7.32 7.19 2qryB1 VAL 128 H 0.04 0.56 0.41 -0.55 8.24 8.69 2qryB1 VAL 128 HA 0.15 0.26 1.05 -0.75 4.13 4.83 2qryB1 VAL 128 HB -0.09 -0.06 0.12 -0.04 2.12 2.04 2qryB1 VAL 128 HG13 0.13 0.02 -0.14 -0.04 0.97 0.95 2qryB1 VAL 128 HG23 0.17 -0.02 -0.10 -0.04 0.95 0.96 2qryB1 TYR 129 H -0.05 0.62 0.43 -0.55 8.29 8.74 2qryB1 TYR 129 HA 0.35 0.27 0.86 -0.75 4.56 5.29 2qryB1 TYR 129 HB2 0.09 0.03 0.13 -0.04 3.06 3.26 2qryB1 TYR 129 HB3 0.04 -0.01 -0.13 -0.04 2.98 2.85 2qryB1 TYR 129 HD2 0.03 0.02 -0.21 -0.04 7.15 6.95 2qryB1 TYR 129 HE2 0.02 0.04 -0.24 -0.04 6.85 6.63 2qryB1 ASP 130 H 0.28 0.29 0.17 -0.55 8.40 8.60 2qryB1 ASP 130 HA -0.30 0.22 0.94 -0.75 4.63 4.74 2qryB1 ASP 130 HB2 -0.14 0.10 0.05 -0.04 2.71 2.68 2qryB1 ASP 130 HB3 -0.04 -0.01 0.21 -0.04 2.70 2.83 2qryB1 LYS 131 H -0.26 0.75 0.34 -0.55 8.42 8.70 2qryB1 LYS 131 HA 0.16 0.22 0.39 -0.75 4.32 4.34 2qryB1 LYS 131 HB2 -0.11 0.04 0.17 -0.04 1.87 1.93 2qryB1 LYS 131 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 2qryB1 LYS 131 HG2 0.12 0.03 0.02 -0.04 1.46 1.60 2qryB1 LYS 131 HG3 -0.29 -0.02 -0.00 -0.04 1.46 1.11 2qryB1 LYS 131 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2qryB1 LYS 131 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2qryB1 LYS 131 HE2 -0.13 -0.00 -0.37 -0.04 2.99 2.44 2qryB1 LYS 131 HE3 -0.09 -0.11 -0.01 -0.04 2.99 2.73 2qryB1 ASN 132 H -0.13 0.06 -0.30 -0.55 8.53 7.61 2qryB1 ASN 132 HA -0.03 0.12 0.48 -0.75 4.76 4.57 2qryB1 ASN 132 HB2 -0.12 -0.02 0.01 -0.04 2.88 2.71 2qryB1 ASN 132 HB3 -0.06 0.03 0.02 -0.04 2.79 2.74 2qryB1 ASN 132 HD21 -0.11 -0.03 0.02 -0.04 7.03 6.87 2qryB1 ASN 132 HD22 -0.16 0.02 0.01 -0.04 7.74 7.57 2qryB1 LYS 133 H -0.01 0.30 -0.26 -0.55 8.42 7.90 2qryB1 LYS 133 HA 0.02 0.20 0.92 -0.75 4.32 4.71 2qryB1 LYS 133 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 2qryB1 LYS 133 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 2qryB1 LYS 133 HG2 -0.02 0.04 -0.11 -0.04 1.46 1.33 2qryB1 LYS 133 HG3 -0.07 -0.14 -0.14 -0.04 1.46 1.07 2qryB1 LYS 133 HD2 -0.07 0.01 0.02 -0.04 1.69 1.60 2qryB1 LYS 133 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 2qryB1 LYS 133 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2qryB1 LYS 133 HE3 -0.09 -0.06 -0.03 -0.04 2.99 2.77 2qryB1 LEU 134 H 0.12 0.33 -0.17 -0.55 8.37 8.10 2qryB1 LEU 134 HA 0.14 0.09 0.79 -0.75 4.35 4.61 2qryB1 LEU 134 HB2 0.23 -0.00 -0.09 -0.04 1.64 1.73 2qryB1 LEU 134 HB3 0.17 -0.02 0.01 -0.04 1.64 1.75 2qryB1 LEU 134 HG 0.17 0.05 -0.02 -0.04 1.64 1.79 2qryB1 LEU 134 HD13 -0.34 0.00 -0.08 -0.04 0.93 0.47 2qryB1 LEU 134 HD23 0.26 -0.02 -0.25 -0.04 0.89 0.83 2qryB1 LYS 135 H 0.10 0.12 -0.01 -0.55 8.42 8.08 2qryB1 LYS 135 HA 0.09 0.20 0.56 -0.75 4.32 4.42 2qryB1 LYS 135 HB2 0.07 -0.05 0.06 -0.04 1.87 1.90 2qryB1 LYS 135 HB3 0.05 -0.01 0.03 -0.04 1.79 1.83 2qryB1 LYS 135 HG2 0.05 0.10 -0.05 -0.04 1.46 1.52 2qryB1 LYS 135 HG3 0.06 -0.00 -0.07 -0.04 1.46 1.40 2qryB1 LYS 135 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.64 2qryB1 LYS 135 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2qryB1 LYS 135 HE2 0.03 0.03 -0.02 -0.04 2.99 2.98 2qryB1 LYS 135 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.92 2qryB1 ASN 136 H 0.13 0.03 -0.15 -0.55 8.53 7.99 2qryB1 ASN 136 HA 0.06 0.28 0.93 -0.75 4.76 5.28 2qryB1 ASN 136 HB2 0.14 -0.06 0.11 -0.04 2.88 3.03 2qryB1 ASN 136 HB3 0.12 0.01 0.08 -0.04 2.79 2.96 2qryB1 ASN 136 HD21 0.04 0.01 -0.10 -0.04 7.03 6.95 2qryB1 ASN 136 HD22 0.06 -0.04 -0.07 -0.04 7.74 7.65 2qryB1 PRO 137 HA -0.51 0.06 0.36 -0.51 4.44 3.84 2qryB1 PRO 137 HB2 -0.78 0.06 -0.06 -0.04 2.28 1.45 2qryB1 PRO 137 HB3 -1.06 0.01 -0.05 -0.04 2.02 0.89 2qryB1 PRO 137 HG2 -0.15 -0.00 -0.09 -0.04 2.03 1.74 2qryB1 PRO 137 HG3 -0.25 0.04 -0.07 -0.04 2.03 1.71 2qryB1 PRO 137 HD2 0.00 0.20 -0.02 -0.04 3.68 3.83 2qryB1 PRO 137 HD3 -0.03 0.26 -0.50 -0.04 3.65 3.34 2qryB1 PRO 138 HA -0.13 0.02 0.42 -0.51 4.44 4.24 2qryB1 PRO 138 HB2 -0.55 -0.08 0.00 -0.04 2.28 1.62 2qryB1 PRO 138 HB3 -0.76 0.09 -0.00 -0.04 2.02 1.31 2qryB1 PRO 138 HG2 -0.10 -0.00 0.01 -0.04 2.03 1.89 2qryB1 PRO 138 HG3 -0.71 0.07 0.01 -0.04 2.03 1.37 2qryB1 PRO 138 HD2 -0.86 0.10 0.13 -0.04 3.68 3.01 2qryB1 PRO 138 HD3 -2.26 0.17 0.11 -0.04 3.65 1.63 2qryB1 GLN 139 H -0.09 0.07 0.17 -0.55 8.47 8.07 2qryB1 GLN 139 HA 0.19 0.39 0.92 -0.75 4.36 5.11 2qryB1 GLN 139 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 2qryB1 GLN 139 HB3 0.06 -0.00 0.24 -0.04 2.02 2.28 2qryB1 GLN 139 HG2 0.06 0.10 -0.12 -0.04 2.40 2.40 2qryB1 GLN 139 HG3 0.02 0.09 -0.09 -0.04 2.39 2.37 2qryB1 GLN 139 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 2qryB1 GLN 139 HE22 0.06 0.04 0.01 -0.04 7.69 7.76 2qryB1 SER 140 H -0.63 0.25 -0.03 -0.55 8.46 7.50 2qryB1 SER 140 HA -0.22 -0.02 0.60 -0.75 4.49 4.10 2qryB1 SER 140 HB2 -0.21 -0.03 0.18 -0.04 3.95 3.85 2qryB1 SER 140 HB3 -0.11 0.23 -0.02 -0.04 3.93 3.99 2qryB1 LEU 141 H -0.41 0.18 0.14 -0.55 8.37 7.74 2qryB1 LEU 141 HA -0.92 0.14 0.43 -0.75 4.35 3.25 2qryB1 LEU 141 HB2 -0.62 0.05 0.10 -0.04 1.64 1.14 2qryB1 LEU 141 HB3 -0.48 0.01 0.05 -0.04 1.64 1.18 2qryB1 LEU 141 HG -0.45 0.01 -0.12 -0.04 1.64 1.05 2qryB1 LEU 141 HD13 -0.76 0.01 0.00 -0.04 0.93 0.14 2qryB1 LEU 141 HD23 -0.98 0.02 -0.05 -0.04 0.89 -0.16 2qryB1 LYS 142 H -0.36 0.03 -0.15 -0.55 8.42 7.38 2qryB1 LYS 142 HA -0.08 0.16 0.36 -0.75 4.32 4.01 2qryB1 LYS 142 HB2 -0.20 -0.08 0.03 -0.04 1.87 1.58 2qryB1 LYS 142 HB3 -0.12 0.08 -0.06 -0.04 1.79 1.65 2qryB1 LYS 142 HG2 -0.61 0.06 -0.05 -0.04 1.46 0.83 2qryB1 LYS 142 HG3 -0.44 -0.07 -0.01 -0.04 1.46 0.90 2qryB1 LYS 142 HD2 -0.20 -0.03 -0.01 -0.04 1.69 1.41 2qryB1 LYS 142 HD3 -0.17 0.02 -0.03 -0.04 1.68 1.47 2qryB1 LYS 142 HE2 -0.51 0.03 -0.04 -0.04 2.99 2.42 2qryB1 LYS 142 HE3 -0.38 0.03 -0.01 -0.04 2.99 2.59 2qryB1 GLU 143 H -0.29 -0.03 -0.34 -0.55 8.60 7.40 2qryB1 GLU 143 HA -0.04 0.10 0.40 -0.75 4.29 4.00 2qryB1 GLU 143 HB2 -0.09 0.01 0.06 -0.04 2.09 2.02 2qryB1 GLU 143 HB3 -0.24 -0.08 0.16 -0.04 1.99 1.79 2qryB1 GLU 143 HG2 0.25 0.09 -0.21 -0.04 2.34 2.42 2qryB1 GLU 143 HG3 0.12 0.03 0.00 -0.04 2.34 2.45 2qryB1 LEU 144 H -0.44 0.34 -0.09 -0.55 8.37 7.63 2qryB1 LEU 144 HA 0.07 0.02 0.30 -0.75 4.35 3.99 2qryB1 LEU 144 HB2 -0.53 -0.07 0.07 -0.04 1.64 1.06 2qryB1 LEU 144 HB3 -0.47 0.06 0.06 -0.04 1.64 1.25 2qryB1 LEU 144 HG -0.34 0.01 -0.05 -0.04 1.64 1.23 2qryB1 LEU 144 HD13 -0.98 -0.03 -0.09 -0.04 0.93 -0.21 2qryB1 LEU 144 HD23 -0.25 0.03 -0.36 -0.04 0.89 0.27 2qryB1 VAL 145 H -0.18 0.22 -0.45 -0.55 8.24 7.28 2qryB1 VAL 145 HA -0.09 0.11 0.43 -0.75 4.13 3.82 2qryB1 VAL 145 HB -0.05 -0.04 0.14 -0.04 2.12 2.13 2qryB1 VAL 145 HG13 -0.23 -0.02 -0.16 -0.04 0.97 0.52 2qryB1 VAL 145 HG23 -0.26 -0.00 -0.04 -0.04 0.95 0.60 2qryB1 GLU 146 H -0.04 0.54 0.09 -0.55 8.60 8.65 2qryB1 GLU 146 HA -0.05 0.15 0.52 -0.75 4.29 4.16 2qryB1 GLU 146 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 2qryB1 GLU 146 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.91 2qryB1 GLU 146 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.24 2qryB1 GLU 146 HG3 0.03 0.00 0.07 -0.04 2.34 2.40 2qryB1 SER 147 H 0.01 0.61 -0.08 -0.55 8.46 8.45 2qryB1 SER 147 HA -0.08 -0.09 0.38 -0.75 4.49 3.94 2qryB1 SER 147 HB2 0.04 -0.11 0.10 -0.04 3.95 3.95 2qryB1 SER 147 HB3 -0.04 0.22 0.05 -0.04 3.93 4.12 2qryB1 ASP 148 H -0.16 0.03 0.16 -0.55 8.40 7.88 2qryB1 ASP 148 HA -0.14 0.23 0.54 -0.75 4.63 4.51 2qryB1 ASP 148 HB2 -0.14 -0.07 0.06 -0.04 2.71 2.53 2qryB1 ASP 148 HB3 -0.11 -0.00 0.15 -0.04 2.70 2.69 2qryB1 GLN 149 H -0.50 -0.06 -0.49 -0.55 8.47 6.87 2qryB1 GLN 149 HA -0.49 0.02 0.48 -0.75 4.36 3.61 2qryB1 GLN 149 HB2 -2.21 0.05 0.01 -0.04 2.15 -0.05 2qryB1 GLN 149 HB3 -1.99 -0.00 -0.06 -0.04 2.02 -0.07 2qryB1 GLN 149 HG2 -0.58 -0.11 -0.01 -0.04 2.40 1.66 2qryB1 GLN 149 HG3 -1.03 0.05 -0.02 -0.04 2.39 1.35 2qryB1 GLN 149 HE21 -0.08 -0.03 -0.01 -0.04 6.97 6.81 2qryB1 GLN 149 HE22 -0.00 0.11 -0.01 -0.04 7.69 7.75 2qryB1 ASN 150 H -0.34 0.07 0.08 -0.55 8.53 7.80 2qryB1 ASN 150 HA -0.13 0.31 0.65 -0.75 4.76 4.83 2qryB1 ASN 150 HB2 -0.09 -0.08 0.18 -0.04 2.88 2.85 2qryB1 ASN 150 HB3 -0.05 0.05 0.14 -0.04 2.79 2.89 2qryB1 ASN 150 HD21 -0.08 -0.01 0.04 -0.04 7.03 6.93 2qryB1 ASN 150 HD22 -0.08 -0.06 0.06 -0.04 7.74 7.62 2qryB1 TRP 151 H -0.19 0.32 -0.45 -0.55 7.97 7.10 2qryB1 TRP 151 HA 0.01 -0.03 0.45 -0.75 4.62 4.30 2qryB1 TRP 151 HB2 -0.04 0.13 0.02 -0.04 3.23 3.30 2qryB1 TRP 151 HB3 0.00 -0.03 -0.07 -0.04 3.23 3.10 2qryB1 TRP 151 HD1 0.01 0.02 -0.05 -0.04 7.22 7.16 2qryB1 TRP 151 HE1 -0.03 -0.01 -0.11 -0.04 10.20 10.01 2qryB1 TRP 151 HE3 -0.10 0.24 0.03 -0.04 7.59 7.72 2qryB1 TRP 151 HZ2 -0.06 0.32 -0.01 -0.04 7.44 7.65 2qryB1 TRP 151 HZ3 -0.13 0.07 -0.27 -0.04 7.13 6.76 2qryB1 TRP 151 HH2 -0.09 -0.09 -0.13 -0.04 7.19 6.84 2qryB1 ARG 152 H 0.25 0.01 0.28 -0.55 8.46 8.45 2qryB1 ARG 152 HA 0.14 0.44 0.86 -0.75 4.34 5.03 2qryB1 ARG 152 HB2 0.15 -0.32 0.27 -0.04 1.90 1.96 2qryB1 ARG 152 HB3 0.12 0.09 0.16 -0.04 1.80 2.13 2qryB1 ARG 152 HG2 0.08 0.10 0.02 -0.04 1.67 1.83 2qryB1 ARG 152 HG3 0.11 0.05 0.06 -0.04 1.67 1.85 2qryB1 ARG 152 HD2 0.07 0.09 0.02 -0.04 3.22 3.36 2qryB1 ARG 152 HD3 0.06 -0.01 0.01 -0.04 3.22 3.24 2qryB1 VAL 153 H 0.17 0.77 0.47 -0.55 8.24 9.10 2qryB1 VAL 153 HA 0.22 0.21 1.16 -0.75 4.13 4.96 2qryB1 VAL 153 HB 0.24 0.10 -0.09 -0.04 2.12 2.32 2qryB1 VAL 153 HG13 0.44 -0.05 -0.24 -0.04 0.97 1.09 2qryB1 VAL 153 HG23 0.07 0.01 -0.30 -0.04 0.95 0.68 2qryB1 ILE 154 H 0.27 0.53 0.38 -0.55 8.25 8.88 2qryB1 ILE 154 HA 0.11 0.27 1.02 -0.75 4.18 4.82 2qryB1 ILE 154 HB 0.13 0.01 0.12 -0.04 1.89 2.12 2qryB1 ILE 154 HG12 0.07 -0.01 0.05 -0.04 1.49 1.55 2qryB1 ILE 154 HG13 0.13 -0.00 -0.42 -0.04 1.21 0.88 2qryB1 ILE 154 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 2qryB1 ILE 154 HD13 0.08 0.00 -0.22 -0.04 0.88 0.70 2qryB1 TYR 155 H -0.11 0.48 0.34 -0.55 8.29 8.44 2qryB1 TYR 155 HA 0.09 0.03 0.61 -0.75 4.56 4.55 2qryB1 TYR 155 HB2 0.12 -0.11 0.18 -0.04 3.06 3.21 2qryB1 TYR 155 HB3 0.26 0.09 -0.11 -0.04 2.98 3.18 2qryB1 TYR 155 HD2 0.21 0.07 -0.20 -0.04 7.15 7.20 2qryB1 TYR 155 HE2 0.33 0.04 -0.16 -0.04 6.85 7.02 2qryB1 GLN 156 H 0.30 0.15 0.10 -0.55 8.47 8.48 2qryB1 GLN 156 HA 0.06 0.27 1.12 -0.75 4.36 5.06 2qryB1 GLN 156 HB2 0.07 -0.16 -0.09 -0.04 2.15 1.93 2qryB1 GLN 156 HB3 0.08 0.07 -0.11 -0.04 2.02 2.01 2qryB1 GLN 156 HG2 0.20 -0.20 -0.32 -0.04 2.40 2.04 2qryB1 GLN 156 HG3 0.12 0.12 -0.41 -0.04 2.39 2.18 2qryB1 GLN 156 HE21 0.23 0.58 0.07 -0.04 6.97 7.81 2qryB1 GLN 156 HE22 0.14 -0.06 -0.08 -0.04 7.69 7.65 2qryB1 ASP 157 H 0.05 0.69 0.23 -0.55 8.40 8.82 2qryB1 ASP 157 HA -0.01 0.23 0.43 -0.75 4.63 4.52 2qryB1 ASP 157 HB2 0.10 0.13 -0.06 -0.04 2.71 2.83 2qryB1 ASP 157 HB3 0.05 -0.14 0.20 -0.04 2.70 2.77 2qryB1 PRO 158 HA -0.18 -0.01 0.21 -0.51 4.44 3.95 2qryB1 PRO 158 HB2 -0.30 0.03 -0.03 -0.04 2.28 1.94 2qryB1 PRO 158 HB3 -0.40 0.21 -0.19 -0.04 2.02 1.59 2qryB1 PRO 158 HG2 -0.83 0.01 -0.01 -0.04 2.03 1.16 2qryB1 PRO 158 HG3 -1.64 0.13 0.03 -0.04 2.03 0.51 2qryB1 PRO 158 HD2 -1.27 0.08 0.21 -0.04 3.68 2.66 2qryB1 PRO 158 HD3 -0.80 0.34 0.22 -0.04 3.65 3.37 2qryB1 ARG 159 H -0.09 0.08 -0.46 -0.55 8.46 7.43 2qryB1 ARG 159 HA -0.01 0.17 0.50 -0.75 4.34 4.24 2qryB1 ARG 159 HB2 0.07 -0.03 -0.03 -0.04 1.90 1.87 2qryB1 ARG 159 HB3 0.05 0.05 0.01 -0.04 1.80 1.87 2qryB1 ARG 159 HG2 0.07 0.04 -0.05 -0.04 1.67 1.69 2qryB1 ARG 159 HG3 0.06 -0.06 -0.08 -0.04 1.67 1.55 2qryB1 ARG 159 HD2 0.11 0.02 -0.04 -0.04 3.22 3.27 2qryB1 ARG 159 HD3 0.21 0.05 -0.06 -0.04 3.22 3.38 2qryB1 THR 160 H -0.01 0.24 -0.19 -0.55 8.28 7.78 2qryB1 THR 160 HA 0.04 0.21 0.96 -0.75 4.39 4.85 2qryB1 THR 160 HB 0.05 -0.12 0.08 -0.04 4.32 4.28 2qryB1 THR 160 HG23 0.05 0.02 -0.17 -0.04 1.22 1.08 2qryB1 SER 161 H -0.00 0.66 0.25 -0.55 8.46 8.82 2qryB1 SER 161 HA 0.03 -0.02 1.01 -0.75 4.49 4.76 2qryB1 SER 161 HB2 0.06 0.37 0.17 -0.04 3.95 4.51 2qryB1 SER 161 HB3 0.02 0.11 0.02 -0.04 3.93 4.04 2qryB1 THR 162 H -0.00 0.10 0.25 -0.55 8.28 8.08 2qryB1 THR 162 HA -0.01 0.16 0.48 -0.75 4.39 4.26 2qryB1 THR 162 HB 0.12 0.05 -0.04 -0.04 4.32 4.42 2qryB1 THR 162 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 2qryB1 PRO 163 HA -0.84 0.16 0.41 -0.51 4.44 3.66 2qryB1 PRO 163 HB2 0.03 -0.02 -0.05 -0.04 2.28 2.20 2qryB1 PRO 163 HB3 -0.14 0.18 -0.02 -0.04 2.02 2.00 2qryB1 PRO 163 HG2 0.11 0.02 0.06 -0.04 2.03 2.18 2qryB1 PRO 163 HG3 0.21 0.15 -0.00 -0.04 2.03 2.35 2qryB1 PRO 163 HD2 0.03 -0.05 0.13 -0.04 3.68 3.75 2qryB1 PRO 163 HD3 0.01 0.09 0.18 -0.04 3.65 3.89 2qryB1 GLY 164 H -0.08 -0.01 -0.55 -0.55 8.43 7.24 2qryB1 GLY 164 HA2 -0.06 0.09 0.36 -0.51 4.01 3.90 2qryB1 GLY 164 HA3 -0.07 0.06 -0.24 -0.51 4.01 3.26 2qryB1 LEU 165 H -0.14 0.50 -0.09 -0.55 8.37 8.09 2qryB1 LEU 165 HA -0.15 0.05 0.46 -0.75 4.35 3.95 2qryB1 LEU 165 HB2 -0.06 0.08 0.17 -0.04 1.64 1.79 2qryB1 LEU 165 HB3 -0.07 0.00 0.04 -0.04 1.64 1.57 2qryB1 LEU 165 HG -0.03 0.17 0.04 -0.04 1.64 1.78 2qryB1 LEU 165 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.79 2qryB1 LEU 165 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 2qryB1 GLY 166 H -0.42 0.54 -0.31 -0.55 8.43 7.70 2qryB1 GLY 166 HA2 -0.37 -0.02 0.33 -0.51 4.01 3.44 2qryB1 GLY 166 HA3 -1.23 0.04 0.26 -0.51 4.01 2.58 2qryB1 LEU 167 H -0.31 0.39 -0.27 -0.55 8.37 7.64 2qryB1 LEU 167 HA 0.23 -0.00 0.44 -0.75 4.35 4.27 2qryB1 LEU 167 HB2 -0.03 -0.07 0.10 -0.04 1.64 1.60 2qryB1 LEU 167 HB3 -0.05 0.12 0.16 -0.04 1.64 1.83 2qryB1 LEU 167 HG 0.17 0.07 -0.28 -0.04 1.64 1.56 2qryB1 LEU 167 HD13 0.14 -0.02 0.01 -0.04 0.93 1.02 2qryB1 LEU 167 HD23 -0.20 -0.00 -0.05 -0.04 0.89 0.59 2qryB1 LEU 168 H -0.09 0.42 -0.13 -0.55 8.37 8.02 2qryB1 LEU 168 HA 0.35 0.04 0.39 -0.75 4.35 4.37 2qryB1 LEU 168 HB2 -0.26 -0.04 0.13 -0.04 1.64 1.42 2qryB1 LEU 168 HB3 -0.06 0.12 0.20 -0.04 1.64 1.86 2qryB1 LEU 168 HG 0.11 0.04 -0.24 -0.04 1.64 1.50 2qryB1 LEU 168 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.78 2qryB1 LEU 168 HD23 0.11 -0.04 -0.09 -0.04 0.89 0.83 2qryB1 LEU 169 H -0.04 0.49 -0.12 -0.55 8.37 8.15 2qryB1 LEU 169 HA 0.07 0.02 0.36 -0.75 4.35 4.05 2qryB1 LEU 169 HB2 -0.41 0.07 0.05 -0.04 1.64 1.31 2qryB1 LEU 169 HB3 0.26 -0.09 -0.03 -0.04 1.64 1.74 2qryB1 LEU 169 HG 0.00 0.23 0.04 -0.04 1.64 1.88 2qryB1 LEU 169 HD13 0.08 -0.04 -0.06 -0.04 0.93 0.86 2qryB1 LEU 169 HD23 0.22 -0.01 -0.05 -0.04 0.89 1.01 2qryB1 TRP 170 H 0.14 0.48 -0.30 -0.55 7.97 7.75 2qryB1 TRP 170 HA 0.09 -0.05 0.26 -0.75 4.62 4.16 2qryB1 TRP 170 HB2 0.01 0.10 0.13 -0.04 3.23 3.43 2qryB1 TRP 170 HB3 -0.01 0.15 0.18 -0.04 3.23 3.51 2qryB1 TRP 170 HD1 0.06 -0.02 0.04 -0.04 7.22 7.25 2qryB1 TRP 170 HE1 -0.01 0.16 -0.04 -0.04 10.20 10.27 2qryB1 TRP 170 HE3 0.04 0.01 -0.05 -0.04 7.59 7.55 2qryB1 TRP 170 HZ2 -0.24 0.04 0.07 -0.04 7.44 7.27 2qryB1 TRP 170 HZ3 0.01 -0.09 -0.15 -0.04 7.13 6.86 2qryB1 TRP 170 HH2 -0.13 -0.04 0.01 -0.04 7.19 6.98 2qryB1 GLN 172 HA -0.16 -0.12 0.35 -0.75 4.36 3.68 2qryB1 GLN 172 HB2 -0.62 0.05 0.10 -0.04 2.15 1.64 2qryB1 GLN 172 HB3 -0.19 0.12 0.08 -0.04 2.02 1.99 2qryB1 GLN 172 HG2 -2.20 -0.03 -0.07 -0.04 2.40 0.06 2qryB1 GLN 172 HG3 -0.27 -0.01 -0.26 -0.04 2.39 1.80 2qryB1 GLN 172 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.87 2qryB1 GLN 172 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 2qryB1 LYS 173 H 0.11 0.63 -0.74 -0.55 8.42 7.86 2qryB1 LYS 173 HA 0.02 -0.02 0.41 -0.75 4.32 3.97 2qryB1 LYS 173 HB2 0.19 0.15 0.12 -0.04 1.87 2.28 2qryB1 LYS 173 HB3 0.02 -0.04 -0.04 -0.04 1.79 1.70 2qryB1 LYS 173 HG2 -0.16 0.13 -0.04 -0.04 1.46 1.35 2qryB1 LYS 173 HG3 -0.01 -0.12 -0.10 -0.04 1.46 1.19 2qryB1 LYS 173 HD2 -0.24 0.01 0.01 -0.04 1.69 1.43 2qryB1 LYS 173 HD3 -0.43 0.00 -0.01 -0.04 1.68 1.20 2qryB1 LYS 173 HE2 -2.86 -0.06 -0.21 -0.04 2.99 -0.17 2qryB1 LYS 173 HE3 -0.59 -0.20 -0.19 -0.04 2.99 1.98 2qryB1 VAL 174 H -0.01 0.46 0.21 -0.55 8.24 8.35 2qryB1 VAL 174 HA -0.13 0.12 0.58 -0.75 4.13 3.95 2qryB1 VAL 174 HB -0.27 0.07 0.01 -0.04 2.12 1.88 2qryB1 VAL 174 HG13 -0.69 -0.04 -0.18 -0.04 0.97 0.02 2qryB1 VAL 174 HG23 -0.10 0.01 0.01 -0.04 0.95 0.84 2qryB1 TYR 175 H 0.00 0.13 -0.15 -0.55 8.29 7.73 2qryB1 TYR 175 HA -0.08 0.26 0.93 -0.75 4.56 4.92 2qryB1 TYR 175 HB2 -0.16 0.08 -0.09 -0.04 3.06 2.85 2qryB1 TYR 175 HB3 -0.09 -0.17 -0.42 -0.04 2.98 2.26 2qryB1 TYR 175 HD2 -0.21 0.01 -0.13 -0.04 7.15 6.78 2qryB1 TYR 175 HE2 -0.23 0.02 -0.13 -0.04 6.85 6.47 2qryB1 GLY 176 H 0.01 0.47 0.00 -0.55 8.43 8.37 2qryB1 GLY 176 HA2 0.02 0.14 0.38 -0.51 4.01 4.04 2qryB1 GLY 176 HA3 0.05 0.00 0.38 -0.51 4.01 3.94 2qryB1 ASP 177 H 0.07 0.16 0.25 -0.55 8.40 8.33 2qryB1 ASP 177 HA 0.10 0.07 0.43 -0.75 4.63 4.47 2qryB1 ASP 177 HB2 0.06 0.03 0.13 -0.04 2.71 2.89 2qryB1 ASP 177 HB3 0.06 0.01 0.11 -0.04 2.70 2.84 2qryB1 ASP 178 H 0.09 0.65 -0.30 -0.55 8.40 8.29 2qryB1 ASP 178 HA 0.03 0.13 0.74 -0.75 4.63 4.78 2qryB1 ASP 178 HB2 0.20 0.15 0.06 -0.04 2.71 3.08 2qryB1 ASP 178 HB3 0.04 -0.07 0.11 -0.04 2.70 2.74 2qryB1 ALA 179 H 0.06 0.52 -0.52 -0.55 8.40 7.92 2qryB1 ALA 179 HA -0.19 -0.03 0.27 -0.75 4.34 3.64 2qryB1 ALA 179 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 2qryB1 PRO 180 HA 0.25 0.10 0.37 -0.51 4.44 4.65 2qryB1 PRO 180 HB2 0.07 0.01 0.02 -0.04 2.28 2.34 2qryB1 PRO 180 HB3 0.09 0.07 0.04 -0.04 2.02 2.18 2qryB1 PRO 180 HG2 0.11 0.06 0.04 -0.04 2.03 2.19 2qryB1 PRO 180 HG3 0.16 0.01 -0.00 -0.04 2.03 2.17 2qryB1 PRO 180 HD2 0.07 0.23 -0.22 -0.04 3.68 3.72 2qryB1 PRO 180 HD3 0.12 0.11 -0.02 -0.04 3.65 3.83 2qryB1 GLN 181 H -0.01 0.18 -0.22 -0.55 8.47 7.89 2qryB1 GLN 181 HA -0.01 0.07 0.42 -0.75 4.36 4.09 2qryB1 GLN 181 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 2qryB1 GLN 181 HB3 -0.09 0.07 0.06 -0.04 2.02 2.03 2qryB1 GLN 181 HG2 -0.05 0.01 -0.03 -0.04 2.40 2.29 2qryB1 GLN 181 HG3 -0.02 -0.00 0.05 -0.04 2.39 2.37 2qryB1 GLN 181 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2qryB1 GLN 181 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 2qryB1 ALA 182 H -0.28 0.55 -0.14 -0.55 8.40 7.98 2qryB1 ALA 182 HA -0.42 0.02 0.35 -0.75 4.34 3.53 2qryB1 ALA 182 HB3 -1.26 0.01 0.01 -0.04 1.41 0.13 2qryB1 TRP 183 H -0.01 0.75 -0.11 -0.55 7.97 8.04 2qryB1 TRP 183 HA -0.02 -0.05 0.36 -0.75 4.62 4.16 2qryB1 TRP 183 HB2 0.00 0.11 0.13 -0.04 3.23 3.42 2qryB1 TRP 183 HB3 0.03 0.01 -0.11 -0.04 3.23 3.12 2qryB1 TRP 183 HD1 0.07 -0.05 -0.29 -0.04 7.22 6.91 2qryB1 TRP 183 HE1 0.05 0.04 -0.02 -0.04 10.20 10.23 2qryB1 TRP 183 HE3 0.18 0.02 -0.02 -0.04 7.59 7.73 2qryB1 TRP 183 HZ2 -0.15 0.02 -0.10 -0.04 7.44 7.16 2qryB1 TRP 183 HZ3 -0.26 -0.02 -0.12 -0.04 7.13 6.69 2qryB1 TRP 183 HH2 -0.44 -0.08 -0.15 -0.04 7.19 6.48 2qryB1 GLN 184 H 0.10 0.43 -0.23 -0.55 8.47 8.23 2qryB1 GLN 184 HA 0.07 0.24 0.43 -0.75 4.36 4.35 2qryB1 GLN 184 HB2 0.01 0.12 0.21 -0.04 2.15 2.45 2qryB1 GLN 184 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 2qryB1 GLN 184 HG2 0.02 0.15 0.13 -0.04 2.40 2.66 2qryB1 GLN 184 HG3 0.05 0.13 0.13 -0.04 2.39 2.66 2qryB1 GLN 184 HE21 0.01 -0.09 -0.06 -0.04 6.97 6.79 2qryB1 GLN 184 HE22 0.03 0.02 -0.22 -0.04 7.69 7.48 2qryB1 LYS 185 H -0.03 0.41 -0.16 -0.55 8.42 8.09 2qryB1 LYS 185 HA -0.01 0.00 0.44 -0.75 4.32 3.99 2qryB1 LYS 185 HB2 -0.12 0.06 0.14 -0.04 1.87 1.91 2qryB1 LYS 185 HB3 -0.07 0.17 -0.06 -0.04 1.79 1.79 2qryB1 LYS 185 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.38 2qryB1 LYS 185 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 2qryB1 LYS 185 HD2 -0.12 -0.07 -0.10 -0.04 1.69 1.36 2qryB1 LYS 185 HD3 -0.07 0.05 -0.07 -0.04 1.68 1.55 2qryB1 LYS 185 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 2qryB1 LYS 185 HE3 -0.05 -0.07 -0.04 -0.04 2.99 2.79 2qryB1 LEU 186 H -0.02 0.51 -0.10 -0.55 8.37 8.21 2qryB1 LEU 186 HA 0.02 0.12 0.42 -0.75 4.35 4.16 2qryB1 LEU 186 HB2 -0.16 -0.03 0.04 -0.04 1.64 1.44 2qryB1 LEU 186 HB3 0.14 0.06 0.07 -0.04 1.64 1.87 2qryB1 LEU 186 HG 0.28 -0.01 -0.24 -0.04 1.64 1.62 2qryB1 LEU 186 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2qryB1 LEU 186 HD23 -0.15 -0.04 -0.12 -0.04 0.89 0.54 2qryB1 ALA 187 H 0.18 0.63 -0.23 -0.55 8.40 8.43 2qryB1 ALA 187 HA 0.22 -0.10 0.37 -0.75 4.34 4.08 2qryB1 ALA 187 HB3 0.09 0.06 0.14 -0.04 1.41 1.65 2qryB1 LYS 188 H 0.06 0.40 -0.33 -0.55 8.42 8.00 2qryB1 LYS 188 HA 0.04 -0.02 0.42 -0.75 4.32 4.01 2qryB1 LYS 188 HB2 0.02 0.27 0.14 -0.04 1.87 2.26 2qryB1 LYS 188 HB3 0.01 -0.08 0.06 -0.04 1.79 1.75 2qryB1 LYS 188 HG2 0.01 -0.09 0.05 -0.04 1.46 1.40 2qryB1 LYS 188 HG3 0.02 0.13 0.07 -0.04 1.46 1.64 2qryB1 LYS 188 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.62 2qryB1 LYS 188 HD3 -0.01 -0.09 0.01 -0.04 1.68 1.54 2qryB1 LYS 188 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 2qryB1 LYS 188 HE3 -0.01 0.17 0.08 -0.04 2.99 3.19 2qryB1 LYS 189 H 0.09 0.48 -0.41 -0.55 8.42 8.03 2qryB1 LYS 189 HA 0.07 0.13 0.85 -0.75 4.32 4.62 2qryB1 LYS 189 HB2 0.10 0.01 0.12 -0.04 1.87 2.06 2qryB1 LYS 189 HB3 0.13 0.16 0.24 -0.04 1.79 2.28 2qryB1 LYS 189 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.40 2qryB1 LYS 189 HG3 0.04 0.02 -0.04 -0.04 1.46 1.44 2qryB1 LYS 189 HD2 0.07 -0.03 0.09 -0.04 1.69 1.77 2qryB1 LYS 189 HD3 0.17 -0.15 0.09 -0.04 1.68 1.74 2qryB1 LYS 189 HE2 -0.06 0.06 0.06 -0.04 2.99 3.01 2qryB1 LYS 189 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2qryB1 THR 190 H 0.13 0.46 -0.22 -0.55 8.28 8.10 2qryB1 THR 190 HA 0.18 0.04 0.82 -0.75 4.39 4.68 2qryB1 THR 190 HB 0.16 0.16 0.15 -0.04 4.32 4.75 2qryB1 THR 190 HG23 0.09 -0.06 -0.21 -0.04 1.22 1.00 2qryB1 VAL 191 H 0.11 0.61 0.45 -0.55 8.24 8.87 2qryB1 VAL 191 HA 0.05 0.13 0.62 -0.75 4.13 4.18 2qryB1 VAL 191 HB 0.08 -0.06 0.10 -0.04 2.12 2.20 2qryB1 VAL 191 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 2qryB1 VAL 191 HG23 0.09 0.04 0.11 -0.04 0.95 1.15 2qryB1 THR 192 H 0.03 0.26 0.26 -0.55 8.28 8.28 2qryB1 THR 192 HA -0.01 0.14 0.33 -0.75 4.39 4.10 2qryB1 THR 192 HB 0.01 0.25 -0.15 -0.04 4.32 4.39 2qryB1 THR 192 HG23 0.01 -0.04 -0.23 -0.04 1.22 0.92 2qryB1 VAL 193 H -0.05 0.28 0.13 -0.55 8.24 8.05 2qryB1 VAL 193 HA -0.26 0.27 0.93 -0.75 4.13 4.32 2qryB1 VAL 193 HB -0.01 -0.00 0.06 -0.04 2.12 2.12 2qryB1 VAL 193 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.62 2qryB1 VAL 193 HG23 -0.37 0.02 -0.23 -0.04 0.95 0.33 2qryB1 THR 194 H -0.03 0.47 0.28 -0.55 8.28 8.46 2qryB1 THR 194 HA 0.02 0.26 0.95 -0.75 4.39 4.86 2qryB1 THR 194 HB 0.03 -0.18 0.13 -0.04 4.32 4.26 2qryB1 THR 194 HG23 0.00 0.04 -0.21 -0.04 1.22 1.01 2qryB1 LYS 195 H 0.05 0.21 0.20 -0.55 8.42 8.32 2qryB1 LYS 195 HA 0.06 0.07 0.54 -0.75 4.32 4.24 2qryB1 LYS 195 HB2 0.06 -0.02 0.14 -0.04 1.87 2.02 2qryB1 LYS 195 HB3 0.06 -0.02 0.07 -0.04 1.79 1.86 2qryB1 LYS 195 HG2 0.06 0.02 0.03 -0.04 1.46 1.53 2qryB1 LYS 195 HG3 0.05 0.05 0.11 -0.04 1.46 1.62 2qryB1 LYS 195 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 2qryB1 LYS 195 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 2qryB1 LYS 195 HE2 0.04 0.04 0.02 -0.04 2.99 3.04 2qryB1 LYS 195 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 2qryB1 GLY 196 H 0.07 0.13 -0.01 -0.55 8.43 8.08 2qryB1 GLY 196 HA2 0.12 0.17 0.95 -0.51 4.01 4.74 2qryB1 GLY 196 HA3 0.13 0.01 0.29 -0.51 4.01 3.94 2qryB1 TRP 197 H 0.32 0.12 0.18 -0.55 7.97 8.05 2qryB1 TRP 197 HA 0.08 0.16 0.42 -0.75 4.62 4.52 2qryB1 TRP 197 HB2 0.05 -0.01 0.13 -0.04 3.23 3.36 2qryB1 TRP 197 HB3 0.04 -0.07 0.16 -0.04 3.23 3.32 2qryB1 TRP 197 HD1 0.10 0.11 0.07 -0.04 7.22 7.46 2qryB1 TRP 197 HE1 0.03 0.04 0.05 -0.04 10.20 10.28 2qryB1 TRP 197 HE3 0.10 -0.20 -0.11 -0.04 7.59 7.34 2qryB1 TRP 197 HZ2 -1.08 0.06 -0.02 -0.04 7.44 6.36 2qryB1 TRP 197 HZ3 0.15 0.03 -0.04 -0.04 7.13 7.23 2qryB1 TRP 197 HH2 -0.29 0.12 -0.05 -0.04 7.19 6.93 2qryB1 SER 198 H 0.39 0.01 -0.08 -0.55 8.46 8.23 2qryB1 SER 198 HA -0.36 0.17 0.35 -0.75 4.49 3.89 2qryB1 SER 198 HB2 0.21 -0.08 0.05 -0.04 3.95 4.09 2qryB1 SER 198 HB3 0.21 0.15 -0.03 -0.04 3.93 4.21 2qryB1 GLU 199 H 0.04 0.02 -0.26 -0.55 8.60 7.86 2qryB1 GLU 199 HA -0.03 0.13 0.37 -0.75 4.29 4.01 2qryB1 GLU 199 HB2 0.03 -0.02 0.07 -0.04 2.09 2.14 2qryB1 GLU 199 HB3 0.02 -0.03 0.06 -0.04 1.99 1.99 2qryB1 GLU 199 HG2 -0.00 0.05 -0.19 -0.04 2.34 2.15 2qryB1 GLU 199 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2qryB1 ALA 200 H -0.08 0.18 -0.26 -0.55 8.40 7.70 2qryB1 ALA 200 HA -0.03 0.08 0.36 -0.75 4.34 4.00 2qryB1 ALA 200 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.34 2qryB1 TYR 201 H -0.49 0.63 -0.05 -0.55 8.29 7.83 2qryB1 TYR 201 HA -0.21 0.06 0.37 -0.75 4.56 4.03 2qryB1 TYR 201 HB2 -1.85 0.01 0.08 -0.04 3.06 1.25 2qryB1 TYR 201 HB3 -0.95 0.05 0.01 -0.04 2.98 2.04 2qryB1 TYR 201 HD2 -0.13 0.01 -0.10 -0.04 7.15 6.89 2qryB1 TYR 201 HE2 0.12 0.01 -0.06 -0.04 6.85 6.89 2qryB1 GLY 202 H -0.18 0.44 -0.24 -0.55 8.43 7.90 2qryB1 GLY 202 HA2 -0.09 0.04 0.37 -0.51 4.01 3.82 2qryB1 GLY 202 HA3 -0.09 0.05 0.27 -0.51 4.01 3.73 2qryB1 LEU 203 H -0.05 0.55 -0.11 -0.55 8.37 8.22 2qryB1 LEU 203 HA -0.03 0.04 0.35 -0.75 4.35 3.96 2qryB1 LEU 203 HB2 0.01 0.08 0.09 -0.04 1.64 1.78 2qryB1 LEU 203 HB3 0.01 -0.00 -0.06 -0.04 1.64 1.55 2qryB1 LEU 203 HG -0.02 0.14 0.07 -0.04 1.64 1.80 2qryB1 LEU 203 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2qryB1 LEU 203 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2qryB1 PHE 204 H 0.06 0.43 -0.36 -0.55 8.34 7.92 2qryB1 PHE 204 HA -0.05 -0.04 0.32 -0.75 4.62 4.09 2qryB1 PHE 204 HB2 -0.11 -0.02 -0.03 -0.04 3.15 2.94 2qryB1 PHE 204 HB3 -0.35 0.15 0.14 -0.04 3.06 2.96 2qryB1 PHE 204 HD2 -0.37 0.01 -0.23 -0.04 7.28 6.65 2qryB1 PHE 204 HE2 -0.08 0.08 -0.21 -0.04 7.38 7.13 2qryB1 PHE 204 HZ 0.14 -0.13 -0.35 -0.04 7.32 6.95 2qryB1 LEU 205 H -0.14 0.58 -0.06 -0.55 8.37 8.20 2qryB1 LEU 205 HA -0.46 0.01 0.37 -0.75 4.35 3.52 2qryB1 LEU 205 HB2 -0.11 0.08 0.12 -0.04 1.64 1.69 2qryB1 LEU 205 HB3 -0.10 -0.04 0.02 -0.04 1.64 1.48 2qryB1 LEU 205 HG -0.28 0.15 0.05 -0.04 1.64 1.52 2qryB1 LEU 205 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.90 2qryB1 LEU 205 HD23 -0.23 -0.01 -0.04 -0.04 0.89 0.56 2qryB1 LYS 206 H -0.12 0.38 -0.48 -0.55 8.42 7.65 2qryB1 LYS 206 HA -0.08 0.03 0.51 -0.75 4.32 4.03 2qryB1 LYS 206 HB2 -0.06 0.10 0.13 -0.04 1.87 2.01 2qryB1 LYS 206 HB3 -0.05 -0.05 0.08 -0.04 1.79 1.73 2qryB1 LYS 206 HG2 -0.05 -0.01 0.00 -0.04 1.46 1.36 2qryB1 LYS 206 HG3 -0.05 0.03 -0.04 -0.04 1.46 1.35 2qryB1 LYS 206 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 2qryB1 LYS 206 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 2qryB1 LYS 206 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 2qryB1 LYS 206 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2qryB1 GLY 207 H -0.22 0.54 -0.53 -0.55 8.43 7.66 2qryB1 GLY 207 HA2 -0.17 0.05 0.31 -0.51 4.01 3.69 2qryB1 GLY 207 HA3 -0.09 0.07 0.63 -0.51 4.01 4.11 2qryB1 GLU 208 H -0.04 0.50 0.03 -0.55 8.60 8.54 2qryB1 GLU 208 HA 0.01 0.16 0.53 -0.75 4.29 4.23 2qryB1 GLU 208 HB2 0.01 0.03 -0.09 -0.04 2.09 2.00 2qryB1 GLU 208 HB3 0.03 -0.05 0.00 -0.04 1.99 1.93 2qryB1 GLU 208 HG2 0.00 0.03 -0.05 -0.04 2.34 2.29 2qryB1 GLU 208 HG3 -0.01 0.05 -0.11 -0.04 2.34 2.23 2qryB1 SER 209 H 0.07 0.26 -0.23 -0.55 8.46 8.02 2qryB1 SER 209 HA 0.13 0.13 0.52 -0.75 4.49 4.52 2qryB1 SER 209 HB2 0.19 0.02 -0.28 -0.04 3.95 3.83 2qryB1 SER 209 HB3 0.14 0.01 -0.40 -0.04 3.93 3.64 2qryB1 ASP 210 H 0.20 0.43 0.31 -0.55 8.40 8.79 2qryB1 ASP 210 HA 0.22 0.11 0.70 -0.75 4.63 4.91 2qryB1 ASP 210 HB2 0.21 0.07 0.21 -0.04 2.71 3.16 2qryB1 ASP 210 HB3 0.18 -0.04 0.10 -0.04 2.70 2.91 2qryB1 LEU 211 H 0.22 0.42 0.26 -0.55 8.37 8.74 2qryB1 LEU 211 HA 0.14 0.45 0.98 -0.75 4.35 5.16 2qryB1 LEU 211 HB2 0.13 -0.03 -0.01 -0.04 1.64 1.69 2qryB1 LEU 211 HB3 0.27 -0.08 -0.05 -0.04 1.64 1.74 2qryB1 LEU 211 HG 0.01 0.17 -0.45 -0.04 1.64 1.33 2qryB1 LEU 211 HD13 -0.28 0.00 -0.15 -0.04 0.93 0.46 2qryB1 LEU 211 HD23 -0.17 -0.02 -0.15 -0.04 0.89 0.50 2qryB1 VAL 212 H -0.15 0.46 0.32 -0.55 8.24 8.32 2qryB1 VAL 212 HA 0.12 0.31 1.06 -0.75 4.13 4.87 2qryB1 VAL 212 HB -0.05 0.01 -0.18 -0.04 2.12 1.85 2qryB1 VAL 212 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2qryB1 VAL 212 HG23 -1.10 -0.01 -0.02 -0.04 0.95 -0.22 2qryB1 LEU 213 H 0.08 0.42 0.30 -0.55 8.37 8.61 2qryB1 LEU 213 HA -0.72 0.07 0.53 -0.75 4.35 3.47 2qryB1 LEU 213 HB2 -0.37 0.07 0.12 -0.04 1.64 1.41 2qryB1 LEU 213 HB3 0.01 -0.16 0.23 -0.04 1.64 1.68 2qryB1 LEU 213 HG -0.17 0.03 -0.27 -0.04 1.64 1.18 2qryB1 LEU 213 HD13 -0.31 0.01 -0.06 -0.04 0.93 0.52 2qryB1 LEU 213 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.60 2qryB1 SER 214 H -0.08 0.80 0.37 -0.55 8.46 9.00 2qryB1 SER 214 HA 0.26 0.01 0.61 -0.75 4.49 4.61 2qryB1 SER 214 HB2 0.43 0.03 -0.29 -0.04 3.95 4.09 2qryB1 SER 214 HB3 0.29 0.10 0.18 -0.04 3.93 4.46 2qryB1 TYR 215 H 0.30 0.15 0.24 -0.55 8.29 8.42 2qryB1 TYR 215 HA 0.03 0.36 1.19 -0.75 4.56 5.39 2qryB1 TYR 215 HB2 -0.08 0.01 0.11 -0.04 3.06 3.05 2qryB1 TYR 215 HB3 -0.09 -0.04 0.20 -0.04 2.98 3.02 2qryB1 TYR 215 HD2 -0.20 -0.07 -0.13 -0.04 7.15 6.72 2qryB1 TYR 215 HE2 -0.36 -0.06 -0.13 -0.04 6.85 6.26 2qryB1 THR 216 H 0.12 0.48 0.33 -0.55 8.28 8.66 2qryB1 THR 216 HA 0.01 0.09 0.46 -0.75 4.39 4.19 2qryB1 THR 216 HB -0.04 0.10 0.19 -0.04 4.32 4.53 2qryB1 THR 216 HG23 -0.17 0.06 0.02 -0.04 1.22 1.08 2qryB1 THR 217 H 0.01 -0.01 -0.29 -0.55 8.28 7.45 2qryB1 THR 217 HA -0.29 0.17 0.76 -0.75 4.39 4.28 2qryB1 THR 217 HB -0.34 0.02 0.06 -0.04 4.32 4.02 2qryB1 THR 217 HG23 -0.79 0.01 -0.08 -0.04 1.22 0.32 2qryB1 SER 218 H 0.05 0.23 -0.26 -0.55 8.46 7.93 2qryB1 SER 218 HA -0.06 0.08 0.37 -0.75 4.49 4.12 2qryB1 SER 218 HB2 0.17 0.19 0.10 -0.04 3.95 4.37 2qryB1 SER 218 HB3 0.21 -0.02 -0.01 -0.04 3.93 4.07 2qryB1 PRO 219 HA 0.24 -0.01 0.30 -0.51 4.44 4.46 2qryB1 PRO 219 HB2 0.00 0.06 -0.07 -0.04 2.28 2.24 2qryB1 PRO 219 HB3 0.06 0.32 0.00 -0.04 2.02 2.36 2qryB1 PRO 219 HG2 0.02 0.00 -0.01 -0.04 2.03 2.00 2qryB1 PRO 219 HG3 0.08 -0.03 -0.30 -0.04 2.03 1.73 2qryB1 PRO 219 HD2 -0.01 0.24 -0.41 -0.04 3.68 3.46 2qryB1 PRO 219 HD3 0.08 0.11 -0.07 -0.04 3.65 3.73 2qryB1 ALA 220 H -0.10 0.37 -0.47 -0.55 8.40 7.66 2qryB1 ALA 220 HA 0.01 0.01 0.30 -0.75 4.34 3.90 2qryB1 ALA 220 HB3 0.10 0.04 -0.02 -0.04 1.41 1.49 2qryB1 TYR 221 H -0.56 0.45 -0.23 -0.55 8.29 7.40 2qryB1 TYR 221 HA -2.48 0.05 0.42 -0.75 4.56 1.79 2qryB1 TYR 221 HB2 -2.44 0.03 0.08 -0.04 3.06 0.68 2qryB1 TYR 221 HB3 -0.99 0.17 0.16 -0.04 2.98 2.27 2qryB1 TYR 221 HD2 -0.97 0.03 -0.03 -0.04 7.15 6.14 2qryB1 TYR 221 HE2 -0.17 0.02 -0.05 -0.04 6.85 6.62 2qryB1 HIS 222 H -0.35 0.26 -0.11 -0.55 8.41 7.67 2qryB1 HIS 222 HA -0.55 -0.04 0.46 -0.75 4.63 3.74 2qryB1 HIS 222 HB2 0.01 0.17 0.13 -0.04 3.26 3.53 2qryB1 HIS 222 HB3 0.05 -0.07 0.05 -0.04 3.20 3.19 2qryB1 HIS 222 HD2 -0.02 0.06 -0.04 -0.04 6.97 6.92 2qryB1 HIS 222 HE1 -0.12 -0.00 -0.06 -0.04 7.75 7.53 2qryB1 ILE 223 H -0.06 0.48 -0.10 -0.55 8.25 8.01 2qryB1 ILE 223 HA 0.01 0.06 0.30 -0.75 4.18 3.79 2qryB1 ILE 223 HB 0.03 0.01 0.17 -0.04 1.89 2.06 2qryB1 ILE 223 HG12 0.03 -0.06 0.02 -0.04 1.49 1.45 2qryB1 ILE 223 HG13 0.04 0.18 0.08 -0.04 1.21 1.47 2qryB1 ILE 223 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.78 2qryB1 ILE 223 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 2qryB1 LEU 224 H -0.05 0.66 0.02 -0.55 8.37 8.46 2qryB1 LEU 224 HA 0.05 0.08 0.57 -0.75 4.35 4.29 2qryB1 LEU 224 HB2 0.25 0.01 0.13 -0.04 1.64 1.99 2qryB1 LEU 224 HB3 0.33 -0.01 0.18 -0.04 1.64 2.11 2qryB1 LEU 224 HG 0.12 -0.02 0.06 -0.04 1.64 1.76 2qryB1 LEU 224 HD13 0.22 -0.02 -0.01 -0.04 0.93 1.07 2qryB1 LEU 224 HD23 0.16 0.00 -0.26 -0.04 0.89 0.75 2qryB1 GLU 225 H -0.21 0.42 0.15 -0.55 8.60 8.42 2qryB1 GLU 225 HA 0.00 0.06 0.50 -0.75 4.29 4.10 2qryB1 GLU 225 HB2 -0.80 0.09 0.16 -0.04 2.09 1.50 2qryB1 GLU 225 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.87 2qryB1 GLU 225 HG2 0.28 0.01 0.17 -0.04 2.34 2.75 2qryB1 GLU 225 HG3 0.51 0.00 0.08 -0.04 2.34 2.88 2qryB1 GLU 226 H -0.34 0.25 0.01 -0.55 8.60 7.98 2qryB1 GLU 226 HA -0.07 0.17 0.80 -0.75 4.29 4.43 2qryB1 GLU 226 HB2 -0.07 0.02 0.12 -0.04 2.09 2.12 2qryB1 GLU 226 HB3 -0.02 -0.04 0.12 -0.04 1.99 2.00 2qryB1 GLU 226 HG2 -0.16 0.02 -0.11 -0.04 2.34 2.06 2qryB1 GLU 226 HG3 -0.67 0.02 -0.01 -0.04 2.34 1.64 2qryB1 LYS 227 H -0.06 0.23 -0.38 -0.55 8.42 7.66 2qryB1 LYS 227 HA -0.01 0.23 0.35 -0.75 4.32 4.14 2qryB1 LYS 227 HB2 -0.00 0.18 0.12 -0.04 1.87 2.12 2qryB1 LYS 227 HB3 0.00 -0.12 0.21 -0.04 1.79 1.84 2qryB1 LYS 227 HG2 -0.01 0.06 -0.42 -0.04 1.46 1.05 2qryB1 LYS 227 HG3 0.00 -0.09 -0.08 -0.04 1.46 1.25 2qryB1 LYS 227 HD2 0.01 -0.12 0.04 -0.04 1.69 1.58 2qryB1 LYS 227 HD3 0.00 0.22 0.09 -0.04 1.68 1.95 2qryB1 LYS 227 HE2 0.01 0.19 0.04 -0.04 2.99 3.20 2qryB1 LYS 227 HE3 0.01 -0.11 0.01 -0.04 2.99 2.86 2qryB1 LYS 228 H 0.01 0.59 -0.19 -0.55 8.42 8.27 2qryB1 LYS 228 HA 0.02 0.14 0.89 -0.75 4.32 4.61 2qryB1 LYS 228 HB2 0.18 -0.03 0.00 -0.04 1.87 1.98 2qryB1 LYS 228 HB3 0.08 -0.17 -0.02 -0.04 1.79 1.64 2qryB1 LYS 228 HG2 0.03 0.04 -0.09 -0.04 1.46 1.40 2qryB1 LYS 228 HG3 0.05 0.19 -0.22 -0.04 1.46 1.44 2qryB1 LYS 228 HD2 0.23 -0.04 -0.03 -0.04 1.69 1.81 2qryB1 LYS 228 HD3 0.11 -0.07 -0.02 -0.04 1.68 1.66 2qryB1 LYS 228 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 2qryB1 LYS 228 HE3 0.05 0.06 -0.00 -0.04 2.99 3.05 2qryB1 ASP 229 H -0.01 0.17 0.11 -0.55 8.40 8.13 2qryB1 ASP 229 HA 0.03 0.26 0.85 -0.75 4.63 5.02 2qryB1 ASP 229 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.67 2qryB1 ASP 229 HB3 -0.00 0.04 0.12 -0.04 2.70 2.82 2qryB1 ASN 230 H -0.08 0.05 -0.09 -0.55 8.53 7.86 2qryB1 ASN 230 HA -0.14 0.17 0.43 -0.75 4.76 4.47 2qryB1 ASN 230 HB2 -0.26 -0.16 0.14 -0.04 2.88 2.56 2qryB1 ASN 230 HB3 -0.16 0.04 0.09 -0.04 2.79 2.72 2qryB1 ASN 230 HD21 -0.66 0.09 -0.06 -0.04 7.03 6.35 2qryB1 ASN 230 HD22 -0.46 -0.14 -0.03 -0.04 7.74 7.06 2qryB1 TYR 231 H -0.01 0.12 -0.44 -0.55 8.29 7.40 2qryB1 TYR 231 HA -0.19 0.22 0.99 -0.75 4.56 4.83 2qryB1 TYR 231 HB2 -0.17 0.00 0.05 -0.04 3.06 2.89 2qryB1 TYR 231 HB3 -0.13 0.01 -0.05 -0.04 2.98 2.77 2qryB1 TYR 231 HD2 -0.13 0.04 -0.14 -0.04 7.15 6.88 2qryB1 TYR 231 HE2 -0.23 0.04 -0.09 -0.04 6.85 6.52 2qryB1 ALA 232 H -0.31 0.55 0.39 -0.55 8.40 8.48 2qryB1 ALA 232 HA -0.05 0.16 0.81 -0.75 4.34 4.50 2qryB1 ALA 232 HB3 -0.27 0.03 -0.08 -0.04 1.41 1.05 2qryB1 ALA 233 H 0.01 0.24 0.16 -0.55 8.40 8.26 2qryB1 ALA 233 HA 0.12 0.16 0.86 -0.75 4.34 4.72 2qryB1 ALA 233 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2qryB1 ALA 234 H 0.26 0.57 0.24 -0.55 8.40 8.92 2qryB1 ALA 234 HA 0.23 0.04 0.38 -0.75 4.34 4.24 2qryB1 ALA 234 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41 2qryB1 ASN 235 H 0.14 0.19 0.16 -0.55 8.53 8.46 2qryB1 ASN 235 HA 0.20 0.11 0.80 -0.75 4.76 5.12 2qryB1 ASN 235 HB2 0.12 -0.01 0.15 -0.04 2.88 3.10 2qryB1 ASN 235 HB3 0.13 -0.03 -0.02 -0.04 2.79 2.82 2qryB1 ASN 235 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 2qryB1 ASN 235 HD22 0.08 -0.05 0.06 -0.04 7.74 7.79 2qryB1 PHE 236 H 0.64 0.21 0.07 -0.55 8.34 8.71 2qryB1 PHE 236 HA 0.08 0.37 0.44 -0.75 4.62 4.76 2qryB1 PHE 236 HB2 0.12 0.17 0.07 -0.04 3.15 3.47 2qryB1 PHE 236 HB3 0.02 -0.35 0.07 -0.04 3.06 2.75 2qryB1 PHE 236 HD2 -0.10 0.13 -0.56 -0.04 7.28 6.71 2qryB1 PHE 236 HE2 -0.21 0.21 -0.22 -0.04 7.38 7.12 2qryB1 PHE 236 HZ -0.28 0.05 -0.13 -0.04 7.32 6.91 2qryB1 SER 237 H 0.13 0.50 0.43 -0.55 8.46 8.96 2qryB1 SER 237 HA 0.11 0.10 0.39 -0.75 4.49 4.34 2qryB1 SER 237 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 2qryB1 SER 237 HB3 0.05 0.09 0.18 -0.04 3.93 4.21 2qryB1 GLU 238 H 0.09 -0.09 -0.15 -0.55 8.60 7.90 2qryB1 GLU 238 HA 0.03 0.13 0.48 -0.75 4.29 4.17 2qryB1 GLU 238 HB2 0.11 0.01 0.01 -0.04 2.09 2.18 2qryB1 GLU 238 HB3 0.03 0.08 0.10 -0.04 1.99 2.16 2qryB1 GLU 238 HG2 -0.13 0.10 0.05 -0.04 2.34 2.31 2qryB1 GLU 238 HG3 -0.06 0.04 0.02 -0.04 2.34 2.30 2qryB1 GLY 239 H 0.17 0.29 -0.41 -0.55 8.43 7.94 2qryB1 GLY 239 HA2 0.16 -0.05 0.35 -0.51 4.01 3.95 2qryB1 GLY 239 HA3 0.08 0.17 0.65 -0.51 4.01 4.40 2qryB1 HIS 240 H 0.09 0.73 0.39 -0.55 8.41 9.07 2qryB1 HIS 240 HA -0.43 0.13 1.03 -0.75 4.63 4.60 2qryB1 HIS 240 HB2 -0.16 -0.01 0.14 -0.04 3.26 3.19 2qryB1 HIS 240 HB3 -0.22 0.09 0.08 -0.04 3.20 3.11 2qryB1 HIS 240 HD2 0.02 -0.09 -0.11 -0.04 6.97 6.74 2qryB1 HIS 240 HE1 -0.10 0.16 0.14 -0.04 7.75 7.92 2qryB1 TYR 241 H -0.70 0.15 0.19 -0.55 8.29 7.39 2qryB1 TYR 241 HA -0.11 0.14 0.68 -0.75 4.56 4.51 2qryB1 TYR 241 HB2 -0.34 0.02 0.07 -0.04 3.06 2.77 2qryB1 TYR 241 HB3 0.02 -0.09 0.10 -0.04 2.98 2.98 2qryB1 TYR 241 HD2 0.07 -0.02 -0.32 -0.04 7.15 6.83 2qryB1 TYR 241 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.81 2qryB1 LEU 242 H -0.48 0.51 0.40 -0.55 8.37 8.25 2qryB1 LEU 242 HA -0.34 0.24 0.93 -0.75 4.35 4.42 2qryB1 LEU 242 HB2 -0.06 0.01 0.14 -0.04 1.64 1.69 2qryB1 LEU 242 HB3 -0.23 0.03 0.25 -0.04 1.64 1.64 2qryB1 LEU 242 HG -0.16 0.02 -0.01 -0.04 1.64 1.46 2qryB1 LEU 242 HD13 -0.11 -0.03 -0.27 -0.04 0.93 0.48 2qryB1 LEU 242 HD23 -0.50 0.01 0.05 -0.04 0.89 0.41 2qryB1 GLN 243 H -0.37 0.79 0.45 -0.55 8.47 8.80 2qryB1 GLN 243 HA 0.04 0.07 0.99 -0.75 4.36 4.71 2qryB1 GLN 243 HB2 -0.33 -0.01 -0.07 -0.04 2.15 1.71 2qryB1 GLN 243 HB3 -0.30 0.03 0.03 -0.04 2.02 1.74 2qryB1 GLN 243 HG2 -0.03 0.04 -0.43 -0.04 2.40 1.94 2qryB1 GLN 243 HG3 0.12 -0.13 -0.06 -0.04 2.39 2.28 2qryB1 GLN 243 HE21 0.24 -0.11 -0.15 -0.04 6.97 6.91 2qryB1 GLN 243 HE22 0.23 -0.06 -0.13 -0.04 7.69 7.69 2qryB1 VAL 244 H 0.03 0.04 0.18 -0.55 8.24 7.94 2qryB1 VAL 244 HA -0.10 0.31 1.04 -0.75 4.13 4.62 2qryB1 VAL 244 HB 0.14 -0.17 0.19 -0.04 2.12 2.24 2qryB1 VAL 244 HG13 -0.49 0.05 -0.10 -0.04 0.97 0.38 2qryB1 VAL 244 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.83 2qryB1 GLU 245 H -0.34 0.62 0.26 -0.55 8.60 8.59 2qryB1 GLU 245 HA -0.15 0.03 0.82 -0.75 4.29 4.23 2qryB1 GLU 245 HB2 -1.27 -0.00 0.06 -0.04 2.09 0.84 2qryB1 GLU 245 HB3 -0.47 0.04 0.03 -0.04 1.99 1.55 2qryB1 GLU 245 HG2 -0.08 -0.11 -0.13 -0.04 2.34 1.98 2qryB1 GLU 245 HG3 -0.26 0.06 -0.14 -0.04 2.34 1.95 2qryB1 VAL 246 H -0.02 0.66 0.23 -0.55 8.24 8.55 2qryB1 VAL 246 HA -0.04 0.40 0.90 -0.75 4.13 4.63 2qryB1 VAL 246 HB 0.14 0.03 -0.22 -0.04 2.12 2.02 2qryB1 VAL 246 HG13 -0.11 0.01 -0.58 -0.04 0.97 0.25 2qryB1 VAL 246 HG23 0.08 -0.05 -0.42 -0.04 0.95 0.52 2qryB1 ALA 247 H 0.09 0.52 0.30 -0.55 8.40 8.77 2qryB1 ALA 247 HA 0.09 0.28 0.99 -0.75 4.34 4.95 2qryB1 ALA 247 HB3 0.01 0.01 -0.03 -0.04 1.41 1.37 2qryB1 ALA 248 H 0.07 0.39 0.29 -0.55 8.40 8.60 2qryB1 ALA 248 HA -0.04 0.20 0.65 -0.75 4.34 4.40 2qryB1 ALA 248 HB3 -0.35 0.00 -0.12 -0.04 1.41 0.90 2qryB1 ARG 249 H 0.02 0.27 0.16 -0.55 8.46 8.35 2qryB1 ARG 249 HA 0.05 0.17 0.99 -0.75 4.34 4.80 2qryB1 ARG 249 HB2 0.00 0.07 0.10 -0.04 1.90 2.03 2qryB1 ARG 249 HB3 0.02 -0.03 -0.00 -0.04 1.80 1.75 2qryB1 ARG 249 HG2 0.00 -0.00 0.04 -0.04 1.67 1.67 2qryB1 ARG 249 HG3 0.01 -0.08 -0.10 -0.04 1.67 1.45 2qryB1 ARG 249 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 2qryB1 ARG 249 HD3 0.01 -0.06 -0.13 -0.04 3.22 3.01 2qryB1 THR 250 H -0.03 0.58 0.26 -0.55 8.28 8.54 2qryB1 THR 250 HA -0.16 0.21 0.71 -0.75 4.39 4.39 2qryB1 THR 250 HB -0.18 -0.03 0.11 -0.04 4.32 4.18 2qryB1 THR 250 HG23 -0.20 0.01 -0.22 -0.04 1.22 0.77 2qryB1 ALA 251 H -0.13 0.71 0.14 -0.55 8.40 8.57 2qryB1 ALA 251 HA -0.03 0.04 0.39 -0.75 4.34 3.98 2qryB1 ALA 251 HB3 -0.04 0.02 -0.15 -0.04 1.41 1.20 2qryB1 ALA 252 H -0.10 0.10 -0.14 -0.55 8.40 7.72 2qryB1 ALA 252 HA -0.04 0.15 0.57 -0.75 4.34 4.26 2qryB1 ALA 252 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 2qryB1 SER 253 H -0.06 0.18 -0.58 -0.55 8.46 7.46 2qryB1 SER 253 HA -0.06 0.09 0.37 -0.75 4.49 4.13 2qryB1 SER 253 HB2 -0.07 0.05 0.23 -0.04 3.95 4.12 2qryB1 SER 253 HB3 -0.04 0.20 0.08 -0.04 3.93 4.13 2qryB1 LYS 254 H -0.04 0.18 0.17 -0.55 8.42 8.18 2qryB1 LYS 254 HA -0.02 0.18 0.65 -0.75 4.32 4.38 2qryB1 LYS 254 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 2qryB1 LYS 254 HB3 -0.02 -0.04 0.24 -0.04 1.79 1.93 2qryB1 LYS 254 HG2 -0.02 0.02 0.05 -0.04 1.46 1.47 2qryB1 LYS 254 HG3 -0.03 0.12 0.09 -0.04 1.46 1.60 2qryB1 LYS 254 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 2qryB1 LYS 254 HD3 -0.02 -0.05 0.06 -0.04 1.68 1.63 2qryB1 LYS 254 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.95 2qryB1 LYS 254 HE3 -0.02 0.10 0.04 -0.04 2.99 3.07 2qryB1 GLN 255 H -0.02 0.06 -0.75 -0.55 8.47 7.21 2qryB1 GLN 255 HA -0.01 0.16 0.67 -0.75 4.36 4.43 2qryB1 GLN 255 HB2 -0.02 -0.00 0.06 -0.04 2.15 2.15 2qryB1 GLN 255 HB3 0.00 -0.16 0.16 -0.04 2.02 1.98 2qryB1 GLN 255 HG2 -0.01 0.23 0.04 -0.04 2.40 2.61 2qryB1 GLN 255 HG3 -0.02 -0.02 -0.33 -0.04 2.39 1.98 2qryB1 GLN 255 HE21 -0.00 -0.08 -0.47 -0.04 6.97 6.37 2qryB1 GLN 255 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 2qryB1 PRO 256 HA -0.00 0.10 0.40 -0.51 4.44 4.43 2qryB1 PRO 256 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2qryB1 PRO 256 HB3 -0.01 0.15 0.10 -0.04 2.02 2.22 2qryB1 PRO 256 HG2 -0.00 -0.06 0.03 -0.04 2.03 1.95 2qryB1 PRO 256 HG3 -0.01 0.11 0.03 -0.04 2.03 2.12 2qryB1 PRO 256 HD2 -0.01 0.15 -0.16 -0.04 3.68 3.62 2qryB1 PRO 256 HD3 -0.01 0.47 -0.01 -0.04 3.65 4.05 2qryB1 GLU 257 H 0.01 0.11 -0.31 -0.55 8.60 7.87 2qryB1 GLU 257 HA 0.02 0.14 0.46 -0.75 4.29 4.16 2qryB1 GLU 257 HB2 0.01 -0.05 0.08 -0.04 2.09 2.10 2qryB1 GLU 257 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 2qryB1 GLU 257 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 2qryB1 GLU 257 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 2qryB1 LEU 258 H 0.03 0.12 -0.07 -0.55 8.37 7.90 2qryB1 LEU 258 HA 0.11 0.08 0.35 -0.75 4.35 4.14 2qryB1 LEU 258 HB2 0.04 -0.03 0.08 -0.04 1.64 1.70 2qryB1 LEU 258 HB3 0.06 0.04 -0.07 -0.04 1.64 1.64 2qryB1 LEU 258 HG 0.04 0.03 -0.06 -0.04 1.64 1.60 2qryB1 LEU 258 HD13 0.05 0.01 -0.19 -0.04 0.93 0.75 2qryB1 LEU 258 HD23 0.25 0.00 -0.11 -0.04 0.89 0.99 2qryB1 ALA 259 H 0.04 0.51 -0.22 -0.55 8.40 8.19 2qryB1 ALA 259 HA 0.04 -0.01 0.29 -0.75 4.34 3.91 2qryB1 ALA 259 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 2qryB1 GLN 260 H 0.05 0.45 -0.25 -0.55 8.47 8.16 2qryB1 GLN 260 HA 0.03 0.09 0.48 -0.75 4.36 4.20 2qryB1 GLN 260 HB2 0.02 0.12 0.21 -0.04 2.15 2.47 2qryB1 GLN 260 HB3 0.04 0.03 0.18 -0.04 2.02 2.22 2qryB1 GLN 260 HG2 0.01 0.33 0.17 -0.04 2.40 2.87 2qryB1 GLN 260 HG3 0.01 -0.10 0.04 -0.04 2.39 2.31 2qryB1 GLN 260 HE21 0.02 -0.08 -0.07 -0.04 6.97 6.79 2qryB1 GLN 260 HE22 0.01 0.14 -0.14 -0.04 7.69 7.66 2qryB1 LYS 261 H 0.10 0.54 -0.17 -0.55 8.42 8.33 2qryB1 LYS 261 HA 0.11 -0.01 0.37 -0.75 4.32 4.03 2qryB1 LYS 261 HB2 0.11 -0.02 0.08 -0.04 1.87 2.00 2qryB1 LYS 261 HB3 0.22 0.15 0.17 -0.04 1.79 2.29 2qryB1 LYS 261 HG2 0.37 0.02 -0.17 -0.04 1.46 1.64 2qryB1 LYS 261 HG3 0.21 -0.05 -0.01 -0.04 1.46 1.57 2qryB1 LYS 261 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 2qryB1 LYS 261 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.60 2qryB1 LYS 261 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2qryB1 LYS 261 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2qryB1 PHE 262 H 0.21 0.45 -0.31 -0.55 8.34 8.14 2qryB1 PHE 262 HA -0.40 0.02 0.41 -0.75 4.62 3.89 2qryB1 PHE 262 HB2 -0.52 -0.02 -0.02 -0.04 3.15 2.55 2qryB1 PHE 262 HB3 -0.18 0.11 0.05 -0.04 3.06 2.99 2qryB1 PHE 262 HD2 -0.89 0.03 -0.21 -0.04 7.28 6.17 2qryB1 PHE 262 HE2 -0.15 -0.02 -0.18 -0.04 7.38 6.99 2qryB1 PHE 262 HZ 0.01 -0.04 -0.17 -0.04 7.32 7.08 2qryB1 LEU 263 H 0.06 0.43 -0.23 -0.55 8.37 8.09 2qryB1 LEU 263 HA -0.22 0.00 0.34 -0.75 4.35 3.72 2qryB1 LEU 263 HB2 -0.01 0.18 0.12 -0.04 1.64 1.90 2qryB1 LEU 263 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.44 2qryB1 LEU 263 HG 0.09 0.17 -0.00 -0.04 1.64 1.86 2qryB1 LEU 263 HD13 0.00 -0.04 0.01 -0.04 0.93 0.87 2qryB1 LEU 263 HD23 0.02 -0.04 -0.18 -0.04 0.89 0.65 2qryB1 GLN 264 H -0.02 0.39 -0.29 -0.55 8.47 8.00 2qryB1 GLN 264 HA -0.07 0.03 0.49 -0.75 4.36 4.05 2qryB1 GLN 264 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.12 2qryB1 GLN 264 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 2qryB1 GLN 264 HG2 0.02 -0.06 -0.03 -0.04 2.40 2.29 2qryB1 GLN 264 HG3 0.03 0.00 -0.24 -0.04 2.39 2.14 2qryB1 GLN 264 HE21 -0.02 -0.09 0.05 -0.04 6.97 6.87 2qryB1 GLN 264 HE22 -0.01 0.03 0.06 -0.04 7.69 7.73 2qryB1 PHE 265 H 0.06 0.44 -0.20 -0.55 8.34 8.08 2qryB1 PHE 265 HA -0.05 -0.06 0.28 -0.75 4.62 4.03 2qryB1 PHE 265 HB2 0.13 -0.03 0.06 -0.04 3.15 3.27 2qryB1 PHE 265 HB3 -0.20 0.15 0.18 -0.04 3.06 3.15 2qryB1 PHE 265 HD2 -0.25 0.05 0.00 -0.04 7.28 7.04 2qryB1 PHE 265 HE2 0.17 0.01 -0.10 -0.04 7.38 7.41 2qryB1 PHE 265 HZ 0.14 -0.01 -0.18 -0.04 7.32 7.24 2qryB1 VAL 267 HA -0.20 -0.12 0.34 -0.75 4.13 3.39 2qryB1 VAL 267 HB -0.16 0.08 0.11 -0.04 2.12 2.11 2qryB1 VAL 267 HG13 -0.09 -0.06 -0.04 -0.04 0.97 0.74 2qryB1 VAL 267 HG23 -0.17 -0.03 0.04 -0.04 0.95 0.75 2qryB1 SER 268 H -0.25 0.46 -1.35 -0.55 8.46 6.77 2qryB1 SER 268 HA -0.08 0.08 0.51 -0.75 4.49 4.25 2qryB1 SER 268 HB2 -0.05 -0.11 0.15 -0.04 3.95 3.91 2qryB1 SER 268 HB3 -0.05 0.08 0.07 -0.04 3.93 3.99 2qryB1 PRO 269 HA -0.06 0.04 0.41 -0.51 4.44 4.32 2qryB1 PRO 269 HB2 -0.03 0.02 0.04 -0.04 2.28 2.26 2qryB1 PRO 269 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 2qryB1 PRO 269 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 2qryB1 PRO 269 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 2qryB1 PRO 269 HD2 -0.03 0.08 0.22 -0.04 3.68 3.90 2qryB1 PRO 269 HD3 -0.05 0.21 0.23 -0.04 3.65 4.00 2qryB1 ALA 270 H -0.07 0.13 -0.25 -0.55 8.40 7.66 2qryB1 ALA 270 HA -0.02 0.05 0.34 -0.75 4.34 3.96 2qryB1 ALA 270 HB3 0.10 0.02 0.01 -0.04 1.41 1.51 2qryB1 PHE 271 H -0.34 0.30 -0.24 -0.55 8.34 7.51 2qryB1 PHE 271 HA -0.30 0.06 0.56 -0.75 4.62 4.18 2qryB1 PHE 271 HB2 -1.37 -0.01 0.01 -0.04 3.15 1.75 2qryB1 PHE 271 HB3 -0.56 0.22 0.04 -0.04 3.06 2.72 2qryB1 PHE 271 HD2 -0.18 0.02 -0.25 -0.04 7.28 6.83 2qryB1 PHE 271 HE2 0.02 -0.03 -0.14 -0.04 7.38 7.19 2qryB1 PHE 271 HZ -0.18 -0.10 -0.16 -0.04 7.32 6.85 2qryB1 GLN 272 H -0.01 0.64 0.04 -0.55 8.47 8.59 2qryB1 GLN 272 HA 0.08 0.01 0.35 -0.75 4.36 4.05 2qryB1 GLN 272 HB2 -0.04 -0.01 0.01 -0.04 2.15 2.06 2qryB1 GLN 272 HB3 -0.03 -0.09 -0.00 -0.04 2.02 1.86 2qryB1 GLN 272 HG2 -0.01 0.19 -0.08 -0.04 2.40 2.45 2qryB1 GLN 272 HG3 -0.03 0.04 -0.07 -0.04 2.39 2.29 2qryB1 GLN 272 HE21 0.17 0.43 0.22 -0.04 6.97 7.75 2qryB1 GLN 272 HE22 0.10 0.05 -0.00 -0.04 7.69 7.80 2qryB1 ASN 273 H -0.10 0.65 -0.26 -0.55 8.53 8.27 2qryB1 ASN 273 HA -0.13 0.04 0.47 -0.75 4.76 4.39 2qryB1 ASN 273 HB2 -0.09 0.20 0.07 -0.04 2.88 3.01 2qryB1 ASN 273 HB3 -0.11 -0.05 0.02 -0.04 2.79 2.61 2qryB1 ASN 273 HD21 -0.05 -0.11 0.01 -0.04 7.03 6.84 2qryB1 ASN 273 HD22 -0.06 0.28 -0.04 -0.04 7.74 7.88 2qryB1 ALA 274 H -0.23 0.56 -0.38 -0.55 8.40 7.80 2qryB1 ALA 274 HA -0.23 0.07 0.61 -0.75 4.34 4.04 2qryB1 ALA 274 HB3 -0.33 0.04 0.07 -0.04 1.41 1.14 2qryB1 ILE 275 H -0.22 0.43 -0.25 -0.55 8.25 7.66 2qryB1 ILE 275 HA -0.22 -0.04 0.42 -0.75 4.18 3.58 2qryB1 ILE 275 HB -0.08 0.28 0.23 -0.04 1.89 2.28 2qryB1 ILE 275 HG12 -0.08 0.06 -0.05 -0.04 1.49 1.38 2qryB1 ILE 275 HG13 0.24 0.18 0.05 -0.04 1.21 1.63 2qryB1 ILE 275 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.58 2qryB1 ILE 275 HD13 0.24 -0.04 -0.11 -0.04 0.88 0.92 2qryB1 PRO 276 HA -0.22 0.03 0.45 -0.51 4.44 4.19 2qryB1 PRO 276 HB2 -0.40 0.02 0.12 -0.04 2.28 1.98 2qryB1 PRO 276 HB3 -0.72 -0.02 0.13 -0.04 2.02 1.37 2qryB1 PRO 276 HG2 -0.27 0.19 0.12 -0.04 2.03 2.03 2qryB1 PRO 276 HG3 -0.27 0.01 0.12 -0.04 2.03 1.85 2qryB1 PRO 276 HD2 -0.24 0.26 -0.12 -0.04 3.68 3.54 2qryB1 PRO 276 HD3 -0.17 0.29 0.23 -0.04 3.65 3.95 2qryB1 THR 277 H -0.47 0.26 -0.18 -0.55 8.28 7.34 2qryB1 THR 277 HA -2.17 0.16 0.82 -0.75 4.39 2.44 2qryB1 THR 277 HB -0.34 0.01 0.12 -0.04 4.32 4.07 2qryB1 THR 277 HG23 -0.22 -0.01 -0.05 -0.04 1.22 0.90 2qryB1 GLY 278 H -0.54 0.16 -0.35 -0.55 8.43 7.15 2qryB1 GLY 278 HA2 -0.29 0.21 0.68 -0.51 4.01 4.11 2qryB1 GLY 278 HA3 -0.36 0.12 0.29 -0.51 4.01 3.55 2qryB1 ASN 279 H -0.38 0.61 0.20 -0.55 8.53 8.41 2qryB1 ASN 279 HA -0.08 0.17 0.88 -0.75 4.76 4.97 2qryB1 ASN 279 HB2 -0.04 -0.00 0.03 -0.04 2.88 2.83 2qryB1 ASN 279 HB3 -0.03 0.02 -0.08 -0.04 2.79 2.66 2qryB1 ASN 279 HD21 0.49 -0.14 -0.08 -0.04 7.03 7.26 2qryB1 ASN 279 HD22 0.24 0.06 -0.12 -0.04 7.74 7.88 2qryB1 TRP 280 H -0.68 0.23 -0.22 -0.55 7.97 6.74 2qryB1 TRP 280 HA 0.05 0.37 0.28 -0.75 4.62 4.57 2qryB1 TRP 280 HB2 -0.20 0.06 -0.15 -0.04 3.23 2.90 2qryB1 TRP 280 HB3 -0.12 -0.04 -0.05 -0.04 3.23 2.99 2qryB1 TRP 280 HD1 -0.08 -0.02 -0.37 -0.04 7.22 6.70 2qryB1 TRP 280 HE1 0.11 0.10 -0.09 -0.04 10.20 10.28 2qryB1 TRP 280 HE3 0.12 -0.01 -0.04 -0.04 7.59 7.62 2qryB1 TRP 280 HZ2 0.23 0.05 0.08 -0.04 7.44 7.75 2qryB1 TRP 280 HZ3 0.21 -0.05 -0.23 -0.04 7.13 7.01 2qryB1 TRP 280 HH2 0.07 -0.05 0.02 -0.04 7.19 7.20 2qryB1 TYR 282 HA -0.10 -0.04 0.29 -0.75 4.56 3.95 2qryB1 TYR 282 HB2 -1.81 -0.02 0.12 -0.04 3.06 1.31 2qryB1 TYR 282 HB3 -0.76 0.11 -0.01 -0.04 2.98 2.28 2qryB1 TYR 282 HD2 -0.11 0.02 0.04 -0.04 7.15 7.06 2qryB1 TYR 282 HE2 0.26 -0.04 -0.01 -0.04 6.85 7.02 2qryB1 PRO 283 HA -0.02 0.12 0.67 -0.51 4.44 4.70 2qryB1 PRO 283 HB2 -0.02 -0.08 0.12 -0.04 2.28 2.25 2qryB1 PRO 283 HB3 -0.06 0.09 0.19 -0.04 2.02 2.20 2qryB1 PRO 283 HG2 0.00 0.11 0.10 -0.04 2.03 2.20 2qryB1 PRO 283 HG3 -0.08 0.04 0.04 -0.04 2.03 1.99 2qryB1 PRO 283 HD2 0.06 0.06 0.20 -0.04 3.68 3.97 2qryB1 PRO 283 HD3 -0.10 0.07 0.16 -0.04 3.65 3.74 2qryB1 VAL 284 H 0.02 0.25 0.10 -0.55 8.24 8.06 2qryB1 VAL 284 HA 0.11 0.29 0.57 -0.75 4.13 4.33 2qryB1 VAL 284 HB -0.05 -0.09 -0.28 -0.04 2.12 1.66 2qryB1 VAL 284 HG13 -0.07 0.10 -0.10 -0.04 0.97 0.87 2qryB1 VAL 284 HG23 -0.10 -0.06 -0.08 -0.04 0.95 0.66 2qryB1 ALA 285 H -0.00 0.01 -0.16 -0.55 8.40 7.71 2qryB1 ALA 285 HA -0.02 0.18 0.82 -0.75 4.34 4.56 2qryB1 ALA 285 HB3 -0.04 0.05 -0.03 -0.04 1.41 1.35 2qryB1 ASN 286 H -0.01 0.15 0.04 -0.55 8.53 8.16 2qryB1 ASN 286 HA -0.00 0.14 0.45 -0.75 4.76 4.59 2qryB1 ASN 286 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 2qryB1 ASN 286 HB3 -0.01 -0.03 0.20 -0.04 2.79 2.91 2qryB1 ASN 286 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 2qryB1 ASN 286 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 2qryB1 VAL 287 H -0.02 0.49 0.18 -0.55 8.24 8.34 2qryB1 VAL 287 HA -0.04 0.11 0.76 -0.75 4.13 4.21 2qryB1 VAL 287 HB -0.05 -0.03 -0.20 -0.04 2.12 1.80 2qryB1 VAL 287 HG13 -0.10 0.10 -0.19 -0.04 0.97 0.74 2qryB1 VAL 287 HG23 -0.07 -0.05 0.01 -0.04 0.95 0.80 2qryB1 THR 288 H -0.06 0.08 0.13 -0.55 8.28 7.88 2qryB1 THR 288 HA -0.06 0.07 0.55 -0.75 4.39 4.20 2qryB1 THR 288 HB -0.07 -0.02 0.12 -0.04 4.32 4.31 2qryB1 THR 288 HG23 -0.07 -0.01 -0.23 -0.04 1.22 0.87 2qryB1 LEU 289 H -0.08 0.12 0.19 -0.55 8.37 8.05 2qryB1 LEU 289 HA -0.36 0.21 0.86 -0.75 4.35 4.31 2qryB1 LEU 289 HB2 -0.08 -0.06 0.11 -0.04 1.64 1.56 2qryB1 LEU 289 HB3 -0.42 0.00 0.07 -0.04 1.64 1.25 2qryB1 LEU 289 HG -0.06 0.06 -0.02 -0.04 1.64 1.58 2qryB1 LEU 289 HD13 0.15 -0.01 -0.00 -0.04 0.93 1.03 2qryB1 LEU 289 HD23 -0.24 0.03 -0.04 -0.04 0.89 0.61 2qryB1 PRO 290 HA -0.06 0.08 0.41 -0.51 4.44 4.37 2qryB1 PRO 290 HB2 0.07 0.10 -0.03 -0.04 2.28 2.38 2qryB1 PRO 290 HB3 -0.09 0.06 0.06 -0.04 2.02 2.01 2qryB1 PRO 290 HG2 -0.07 -0.08 -0.10 -0.04 2.03 1.74 2qryB1 PRO 290 HG3 -0.19 0.08 -0.11 -0.04 2.03 1.77 2qryB1 PRO 290 HD2 -1.09 0.08 0.21 -0.04 3.68 2.84 2qryB1 PRO 290 HD3 -0.43 0.20 0.16 -0.04 3.65 3.55 2qryB1 ALA 291 H 0.04 0.18 0.14 -0.55 8.40 8.21 2qryB1 ALA 291 HA 0.08 0.02 0.59 -0.75 4.34 4.28 2qryB1 ALA 291 HB3 0.05 0.03 0.13 -0.04 1.41 1.57 2qryB1 GLY 292 H 0.16 -0.01 0.18 -0.55 8.43 8.21 2qryB1 GLY 292 HA2 0.11 0.07 0.31 -0.51 4.01 3.99 2qryB1 GLY 292 HA3 0.20 0.23 0.56 -0.51 4.01 4.50 2qryB1 PHE 293 H 0.48 0.46 0.03 -0.55 8.34 8.74 2qryB1 PHE 293 HA 0.08 0.11 0.49 -0.75 4.62 4.55 2qryB1 PHE 293 HB2 0.07 0.13 0.10 -0.04 3.15 3.42 2qryB1 PHE 293 HB3 0.13 0.03 0.03 -0.04 3.06 3.21 2qryB1 PHE 293 HD2 0.11 -0.05 -0.06 -0.04 7.28 7.24 2qryB1 PHE 293 HE2 -0.13 0.07 -0.07 -0.04 7.38 7.21 2qryB1 PHE 293 HZ -0.13 0.06 0.05 -0.04 7.32 7.25 2qryB1 GLU 294 H 0.18 -0.09 -0.20 -0.55 8.60 7.94 2qryB1 GLU 294 HA 0.12 0.20 0.58 -0.75 4.29 4.43 2qryB1 GLU 294 HB2 0.08 -0.06 0.03 -0.04 2.09 2.10 2qryB1 GLU 294 HB3 0.07 0.05 0.12 -0.04 1.99 2.19 2qryB1 GLU 294 HG2 0.10 -0.03 0.02 -0.04 2.34 2.39 2qryB1 GLU 294 HG3 0.06 0.02 0.02 -0.04 2.34 2.40 2qryB1 LYS 295 H 0.09 0.33 -0.56 -0.55 8.42 7.73 2qryB1 LYS 295 HA 0.04 0.13 0.73 -0.75 4.32 4.47 2qryB1 LYS 295 HB2 0.05 0.19 0.09 -0.04 1.87 2.15 2qryB1 LYS 295 HB3 0.03 0.00 0.10 -0.04 1.79 1.88 2qryB1 LYS 295 HG2 0.04 0.03 -0.02 -0.04 1.46 1.46 2qryB1 LYS 295 HG3 0.06 -0.15 -0.13 -0.04 1.46 1.20 2qryB1 LYS 295 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 2qryB1 LYS 295 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 2qryB1 LYS 295 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 2qryB1 LYS 295 HE3 0.04 -0.05 -0.07 -0.04 2.99 2.87 2qryB1 LEU 296 H 0.05 0.13 -0.38 -0.55 8.37 7.63 2qryB1 LEU 296 HA -0.01 0.08 0.60 -0.75 4.35 4.27 2qryB1 LEU 296 HB2 0.03 0.16 0.08 -0.04 1.64 1.87 2qryB1 LEU 296 HB3 -0.03 0.02 0.09 -0.04 1.64 1.68 2qryB1 LEU 296 HG -0.08 0.02 0.18 -0.04 1.64 1.71 2qryB1 LEU 296 HD13 -0.61 -0.01 0.06 -0.04 0.93 0.33 2qryB1 LEU 296 HD23 -0.09 0.04 -0.02 -0.04 0.89 0.79 2qryB1 THR 297 H -0.02 0.20 0.16 -0.55 8.28 8.07 2qryB1 THR 297 HA -0.01 0.21 1.00 -0.75 4.39 4.83 2qryB1 THR 297 HB -0.05 -0.03 0.10 -0.04 4.32 4.30 2qryB1 THR 297 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.97 2qryB1 LYS 298 H -0.04 0.17 0.07 -0.55 8.42 8.07 2qryB1 LYS 298 HA -0.18 0.11 0.63 -0.75 4.32 4.12 2qryB1 LYS 298 HB2 -0.08 -0.03 0.09 -0.04 1.87 1.81 2qryB1 LYS 298 HB3 -0.17 0.06 -0.03 -0.04 1.79 1.61 2qryB1 LYS 298 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.32 2qryB1 LYS 298 HG3 0.01 0.01 -0.08 -0.04 1.46 1.36 2qryB1 LYS 298 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2qryB1 LYS 298 HD3 -0.09 0.00 -0.03 -0.04 1.68 1.51 2qryB1 LYS 298 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 2qryB1 LYS 298 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 2qryB1 PRO 299 HA -0.14 -0.01 0.45 -0.51 4.44 4.23 2qryB1 PRO 299 HB2 -0.10 0.12 0.03 -0.04 2.28 2.29 2qryB1 PRO 299 HB3 -0.31 0.02 0.12 -0.04 2.02 1.81 2qryB1 PRO 299 HG2 -0.76 0.02 0.03 -0.04 2.03 1.28 2qryB1 PRO 299 HG3 -1.01 0.01 0.06 -0.04 2.03 1.05 2qryB1 PRO 299 HD2 -0.82 0.06 0.22 -0.04 3.68 3.09 2qryB1 PRO 299 HD3 -0.55 0.18 0.22 -0.04 3.65 3.46 2qryB1 ALA 300 H -0.01 0.12 0.18 -0.55 8.40 8.14 2qryB1 ALA 300 HA -0.04 0.10 0.43 -0.75 4.34 4.08 2qryB1 ALA 300 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2qryB1 THR 301 H 0.02 0.04 -0.19 -0.55 8.28 7.61 2qryB1 THR 301 HA -0.01 0.19 0.86 -0.75 4.39 4.67 2qryB1 THR 301 HB 0.05 -0.09 -0.07 -0.04 4.32 4.17 2qryB1 THR 301 HG23 0.01 0.02 -0.14 -0.04 1.22 1.06 2qryB1 THR 302 H -0.03 0.19 0.14 -0.55 8.28 8.04 2qryB1 THR 302 HA -0.01 0.28 1.00 -0.75 4.39 4.91 2qryB1 THR 302 HB -0.03 -0.04 0.07 -0.04 4.32 4.29 2qryB1 THR 302 HG23 0.01 0.01 -0.03 -0.04 1.22 1.16 2qryB1 LEU 303 H -0.12 0.52 0.31 -0.55 8.37 8.54 2qryB1 LEU 303 HA -0.14 0.20 0.88 -0.75 4.35 4.53 2qryB1 LEU 303 HB2 -0.08 -0.11 -0.22 -0.04 1.64 1.19 2qryB1 LEU 303 HB3 -0.06 -0.01 -0.05 -0.04 1.64 1.48 2qryB1 LEU 303 HG 0.00 -0.07 -0.52 -0.04 1.64 1.02 2qryB1 LEU 303 HD13 0.19 0.03 -0.30 -0.04 0.93 0.81 2qryB1 LEU 303 HD23 -0.02 0.09 -0.09 -0.04 0.89 0.83 2qryB1 GLU 304 H -0.29 0.27 0.13 -0.55 8.60 8.17 2qryB1 GLU 304 HA -0.86 0.00 0.54 -0.75 4.29 3.22 2qryB1 GLU 304 HB2 -0.31 0.17 -0.25 -0.04 2.09 1.66 2qryB1 GLU 304 HB3 -0.17 -0.02 -0.15 -0.04 1.99 1.61 2qryB1 GLU 304 HG2 -0.07 -0.03 -0.13 -0.04 2.34 2.06 2qryB1 GLU 304 HG3 -0.04 0.17 -0.07 -0.04 2.34 2.36 2qryB1 PHE 305 H 0.27 0.18 0.16 -0.55 8.34 8.39 2qryB1 PHE 305 HA 0.12 0.18 0.83 -0.75 4.62 5.00 2qryB1 PHE 305 HB2 0.33 -0.03 0.04 -0.04 3.15 3.44 2qryB1 PHE 305 HB3 0.21 -0.00 -0.01 -0.04 3.06 3.22 2qryB1 PHE 305 HD2 0.27 -0.05 -0.00 -0.04 7.28 7.45 2qryB1 PHE 305 HE2 0.11 0.10 -0.03 -0.04 7.38 7.52 2qryB1 PHE 305 HZ -0.05 0.05 -0.16 -0.04 7.32 7.12 2qryB1 THR 306 H 0.26 0.11 0.16 -0.55 8.28 8.25 2qryB1 THR 306 HA 0.06 0.24 0.58 -0.75 4.39 4.52 2qryB1 THR 306 HB 0.02 0.05 0.13 -0.04 4.32 4.48 2qryB1 THR 306 HG23 0.05 0.05 0.06 -0.04 1.22 1.34 2qryB1 PRO 307 HA 0.05 0.14 0.43 -0.51 4.44 4.55 2qryB1 PRO 307 HB2 -0.05 0.01 0.09 -0.04 2.28 2.29 2qryB1 PRO 307 HB3 -0.05 -0.22 0.10 -0.04 2.02 1.81 2qryB1 PRO 307 HG2 -0.12 0.04 0.14 -0.04 2.03 2.05 2qryB1 PRO 307 HG3 -0.02 0.37 0.24 -0.04 2.03 2.57 2qryB1 PRO 307 HD2 -0.05 0.07 0.23 -0.04 3.68 3.90 2qryB1 PRO 307 HD3 -0.02 0.24 0.28 -0.04 3.65 4.11 2qryB1 ALA 308 H -0.00 0.16 -0.21 -0.55 8.40 7.80 2qryB1 ALA 308 HA -0.02 0.05 0.34 -0.75 4.34 3.96 2qryB1 ALA 308 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 2qryB1 GLU 309 H 0.05 0.08 -0.22 -0.55 8.60 7.96 2qryB1 GLU 309 HA -0.03 0.07 0.41 -0.75 4.29 3.98 2qryB1 GLU 309 HB2 0.17 0.03 0.14 -0.04 2.09 2.39 2qryB1 GLU 309 HB3 0.07 0.06 0.03 -0.04 1.99 2.11 2qryB1 GLU 309 HG2 0.09 0.06 0.05 -0.04 2.34 2.50 2qryB1 GLU 309 HG3 0.10 -0.10 0.09 -0.04 2.34 2.39 2qryB1 VAL 310 H 0.04 0.46 -0.19 -0.55 8.24 8.00 2qryB1 VAL 310 HA -0.07 0.03 0.35 -0.75 4.13 3.68 2qryB1 VAL 310 HB 0.05 0.14 0.21 -0.04 2.12 2.48 2qryB1 VAL 310 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.89 2qryB1 VAL 310 HG23 0.22 -0.01 -0.02 -0.04 0.95 1.09 2qryB1 ALA 311 H -0.04 0.57 -0.03 -0.55 8.40 8.36 2qryB1 ALA 311 HA -0.06 -0.01 0.43 -0.75 4.34 3.95 2qryB1 ALA 311 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.37 2qryB1 ALA 312 H -0.12 0.49 -0.17 -0.55 8.40 8.06 2qryB1 ALA 312 HA -0.12 0.06 0.51 -0.75 4.34 4.04 2qryB1 ALA 312 HB3 -0.12 0.00 0.10 -0.04 1.41 1.36 2qryB1 GLN 313 H -0.41 0.36 -0.28 -0.55 8.47 7.60 2qryB1 GLN 313 HA -0.58 0.18 1.09 -0.75 4.36 4.31 2qryB1 GLN 313 HB2 -1.63 0.13 0.04 -0.04 2.15 0.65 2qryB1 GLN 313 HB3 -2.63 -0.07 0.11 -0.04 2.02 -0.61 2qryB1 GLN 313 HG2 -0.41 -0.02 -0.26 -0.04 2.40 1.66 2qryB1 GLN 313 HG3 -0.46 -0.01 -0.04 -0.04 2.39 1.83 2qryB1 GLN 313 HE21 -0.16 -0.03 0.01 -0.04 6.97 6.74 2qryB1 GLN 313 HE22 -0.20 -0.03 -0.14 -0.04 7.69 7.28 2qryB1 ARG 314 H -0.27 0.48 0.09 -0.55 8.46 8.21 2qryB1 ARG 314 HA 0.06 0.07 0.46 -0.75 4.34 4.18 2qryB1 ARG 314 HB2 0.04 -0.05 0.05 -0.04 1.90 1.90 2qryB1 ARG 314 HB3 0.00 0.12 0.12 -0.04 1.80 2.00 2qryB1 ARG 314 HG2 -0.07 0.14 0.12 -0.04 1.67 1.83 2qryB1 ARG 314 HG3 -0.03 -0.04 -0.08 -0.04 1.67 1.48 2qryB1 ARG 314 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 2qryB1 ARG 314 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.13 2qryB1 GLN 315 H -0.12 0.23 -0.13 -0.55 8.47 7.90 2qryB1 GLN 315 HA 0.00 0.06 0.37 -0.75 4.36 4.05 2qryB1 GLN 315 HB2 -0.03 0.04 0.08 -0.04 2.15 2.20 2qryB1 GLN 315 HB3 -0.08 0.04 0.07 -0.04 2.02 2.01 2qryB1 GLN 315 HG2 -0.02 0.01 -0.28 -0.04 2.40 2.07 2qryB1 GLN 315 HG3 0.00 -0.04 -0.04 -0.04 2.39 2.28 2qryB1 GLN 315 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 2qryB1 GLN 315 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 2qryB1 ALA 316 H -0.17 0.17 -0.21 -0.55 8.40 7.64 2qryB1 ALA 316 HA 0.01 0.06 0.45 -0.75 4.34 4.10 2qryB1 ALA 316 HB3 -0.14 0.04 0.08 -0.04 1.41 1.35 2qryB1 TRP 317 H -0.06 0.44 -0.22 -0.55 7.97 7.60 2qryB1 TRP 317 HA 0.08 0.05 0.47 -0.75 4.62 4.47 2qryB1 TRP 317 HB2 0.01 0.04 0.12 -0.04 3.23 3.37 2qryB1 TRP 317 HB3 0.09 -0.00 0.00 -0.04 3.23 3.28 2qryB1 TRP 317 HD1 0.07 -0.03 -0.10 -0.04 7.22 7.12 2qryB1 TRP 317 HE1 0.05 -0.03 -0.04 -0.04 10.20 10.15 2qryB1 TRP 317 HE3 -0.08 -0.04 -0.15 -0.04 7.59 7.28 2qryB1 TRP 317 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.32 2qryB1 TRP 317 HZ3 -0.60 -0.07 -0.11 -0.04 7.13 6.30 2qryB1 TRP 317 HH2 -0.65 -0.05 -0.09 -0.04 7.19 6.36 2qryB1 ILE 318 H 0.17 0.61 -0.15 -0.55 8.25 8.33 2qryB1 ILE 318 HA 0.22 0.03 0.52 -0.75 4.18 4.20 2qryB1 ILE 318 HB 0.10 0.12 0.14 -0.04 1.89 2.21 2qryB1 ILE 318 HG12 -0.06 -0.08 -0.05 -0.04 1.49 1.26 2qryB1 ILE 318 HG13 0.08 0.16 0.03 -0.04 1.21 1.44 2qryB1 ILE 318 HG23 0.23 -0.02 -0.15 -0.04 0.93 0.94 2qryB1 ILE 318 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 2qryB1 SER 319 H 0.12 0.54 -0.10 -0.55 8.46 8.48 2qryB1 SER 319 HA 0.07 0.00 0.40 -0.75 4.49 4.22 2qryB1 SER 319 HB2 0.05 -0.02 0.10 -0.04 3.95 4.04 2qryB1 SER 319 HB3 0.07 0.10 0.21 -0.04 3.93 4.26 2qryB1 GLU 320 H 0.16 0.50 -0.22 -0.55 8.60 8.49 2qryB1 GLU 320 HA 0.07 0.02 0.41 -0.75 4.29 4.04 2qryB1 GLU 320 HB2 0.26 0.09 0.14 -0.04 2.09 2.54 2qryB1 GLU 320 HB3 0.18 -0.05 -0.02 -0.04 1.99 2.07 2qryB1 GLU 320 HG2 0.13 -0.05 0.03 -0.04 2.34 2.41 2qryB1 GLU 320 HG3 0.15 0.12 0.09 -0.04 2.34 2.66 2qryB1 TRP 321 H 0.22 0.45 -0.28 -0.55 7.97 7.82 2qryB1 TRP 321 HA -0.59 0.02 0.38 -0.75 4.62 3.68 2qryB1 TRP 321 HB2 -0.61 0.02 0.12 -0.04 3.23 2.71 2qryB1 TRP 321 HB3 -0.27 0.05 0.26 -0.04 3.23 3.24 2qryB1 TRP 321 HD1 -3.88 0.02 -0.04 -0.04 7.22 3.28 2qryB1 TRP 321 HE1 -0.55 0.02 -0.11 -0.04 10.20 9.52 2qryB1 TRP 321 HE3 -0.14 0.17 0.07 -0.04 7.59 7.65 2qryB1 TRP 321 HZ2 0.07 0.00 -0.12 -0.04 7.44 7.35 2qryB1 TRP 321 HZ3 -0.05 -0.05 -0.03 -0.04 7.13 6.95 2qryB1 TRP 321 HH2 -0.03 -0.08 -0.04 -0.04 7.19 7.00 2qryB1 GLN 322 H 0.02 0.73 -0.03 -0.55 8.47 8.64 2qryB1 GLN 322 HA -1.30 -0.02 0.30 -0.75 4.36 2.59 2qryB1 GLN 322 HB2 -0.12 -0.05 0.08 -0.04 2.15 2.02 2qryB1 GLN 322 HB3 -0.10 0.07 0.11 -0.04 2.02 2.05 2qryB1 GLN 322 HG2 -0.35 0.01 -0.04 -0.04 2.40 1.98 2qryB1 GLN 322 HG3 -0.20 -0.08 -0.02 -0.04 2.39 2.04 2qryB1 GLN 322 HE21 -0.07 -0.03 -0.11 -0.04 6.97 6.72 2qryB1 GLN 322 HE22 -0.15 0.06 -0.40 -0.04 7.69 7.16 2qryB1 ARG 323 H -0.14 0.47 -0.24 -0.55 8.46 8.00 2qryB1 ARG 323 HA -0.12 0.00 0.41 -0.75 4.34 3.88 2qryB1 ARG 323 HB2 -0.04 0.00 0.12 -0.04 1.90 1.94 2qryB1 ARG 323 HB3 -0.04 0.08 0.14 -0.04 1.80 1.94 2qryB1 ARG 323 HG2 -0.04 0.05 -0.15 -0.04 1.67 1.49 2qryB1 ARG 323 HG3 -0.04 -0.05 0.03 -0.04 1.67 1.57 2qryB1 ARG 323 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2qryB1 ARG 323 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2qryB1 ALA 324 H -0.14 0.44 -0.16 -0.55 8.40 7.98 2qryB1 ALA 324 HA -0.04 0.00 0.37 -0.75 4.34 3.92 2qryB1 ALA 324 HB3 0.04 -0.02 0.10 -0.04 1.41 1.49 2qryB1 VAL 325 H -0.47 0.39 -0.19 -0.55 8.24 7.42 2qryB1 VAL 325 HA -0.06 0.24 0.88 -0.75 4.13 4.43 2qryB1 VAL 325 HB -0.04 -0.05 0.09 -0.04 2.12 2.08 2qryB1 VAL 325 HG13 -0.17 0.06 -0.10 -0.04 0.97 0.72 2qryB1 VAL 325 HG23 -0.86 -0.01 -0.18 -0.04 0.95 -0.15 2qryB1 SER 326 H -0.23 0.38 -0.20 -0.55 8.46 7.86 2qryB1 SER 326 HA -0.14 0.06 0.84 -0.75 4.49 4.50 2qryB1 SER 326 HB2 -0.15 0.07 0.09 -0.04 3.95 3.92 2qryB1 SER 326 HB3 -0.12 -0.05 0.02 -0.04 3.93 3.74 2qryB1 ARG 327 H -0.06 0.05 0.06 -0.55 8.46 7.96 2qryB1 ARG 327 HA -0.04 0.20 0.33 -0.75 4.34 4.07 2qryB1 ARG 327 HB2 -0.03 -0.04 0.10 -0.04 1.90 1.88 2qryB1 ARG 327 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.79 2qryB1 ARG 327 HG2 -0.03 0.06 0.00 -0.04 1.67 1.66 2qryB1 ARG 327 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 2qryB1 ARG 327 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.11 2qryB1 ARG 327 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.16