============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 1 1.000 28.403 -18.396 46.152 -99.200 -91.000 HIS 5 0.900 36.463 -15.971 38.207 -99.200 -91.000 PHE 15 1.000 30.194 1.675 33.451 -99.200 -91.000 TRP 18 1.040 34.640 -5.538 34.189 -99.200 -91.000 TRP6 18 1.020 33.376 -6.682 32.550 -99.200 -91.000 PHE 19 1.000 34.606 4.912 32.739 -99.200 -91.000 PHE 55 1.000 30.332 5.638 36.287 -99.200 -91.000 PHE 60 1.000 25.604 3.535 33.684 -99.200 -91.000 PHE 62 1.000 21.928 9.629 27.248 -99.200 -91.000 PHE 63 1.000 24.908 16.543 29.830 -99.200 -91.000 PHE 66 1.000 16.913 18.235 26.026 -99.200 -91.000 PHE 79 1.000 10.028 3.033 28.651 -99.200 -91.000 PHE 84 1.000 28.990 2.116 28.665 -99.200 -91.000 TYR 85 0.840 33.785 -4.899 21.481 -99.200 -91.000 TRP 86 1.040 35.283 -0.255 27.342 -99.200 -91.000 TRP6 86 1.020 34.183 -0.844 29.360 -99.200 -91.000 TYR 110 0.840 28.776 18.246 30.404 -99.200 -91.000 PHE 111 1.000 26.576 25.165 26.168 -99.200 -91.000 HIS 112 0.900 27.217 28.413 30.549 -99.200 -91.000 HIS 126 0.900 20.811 26.091 13.715 -99.200 -91.000 TYR 136 0.840 24.844 26.714 6.461 -99.200 -91.000 TYR 148 0.840 28.009 33.467 21.169 -99.200 -91.000 TRP 159 1.040 23.726 20.849 24.095 -99.200 -91.000 TRP6 159 1.020 24.442 20.402 26.300 -99.200 -91.000 TYR 162 0.840 17.170 13.015 26.841 -99.200 -91.000 TYR 165 0.840 17.055 3.796 38.770 -99.200 -91.000 PHE 171 1.000 28.545 -5.745 34.688 -99.200 -91.000 TRP 172 1.040 29.733 -11.632 25.893 -99.200 -91.000 TRP6 172 1.020 31.766 -11.428 24.704 -99.200 -91.000 HIS 180 0.900 32.916 -15.815 24.202 -99.200 -91.000 TRP 182 1.040 25.491 -12.432 29.150 -99.200 -91.000 TRP6 182 1.020 24.012 -13.483 27.637 -99.200 -91.000 PHE 185 1.000 24.857 -7.829 38.835 -99.200 -91.000 HIS 198 0.900 23.649 -17.515 42.541 -99.200 -91.000 TRP 204 1.040 21.066 -3.674 41.392 -99.200 -91.000 TRP6 204 1.020 20.504 -3.578 39.096 -99.200 -91.000 TYR 206 0.840 24.694 -12.481 41.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hy8A1 PHE 48 HA -0.01 -0.07 0.16 -0.75 4.62 3.95 3hy8A1 PHE 48 HB2 -0.02 0.01 0.02 -0.04 3.15 3.11 3hy8A1 PHE 48 HB3 -0.01 -0.05 0.04 -0.04 3.06 3.00 3hy8A1 PHE 48 HD2 -0.04 0.01 -0.24 -0.04 7.28 6.97 3hy8A1 PHE 48 HE2 -0.24 0.05 -0.06 -0.04 7.38 7.09 3hy8A1 PHE 48 HZ -0.17 0.02 -0.04 -0.04 7.32 7.09 3hy8A1 GLU 49 H 0.28 0.09 0.02 -0.55 8.60 8.45 3hy8A1 GLU 49 HA 0.08 0.01 0.37 -0.75 4.29 4.00 3hy8A1 GLU 49 HB2 0.10 -0.01 0.11 -0.04 2.09 2.25 3hy8A1 GLU 49 HB3 0.20 -0.04 0.16 -0.04 1.99 2.27 3hy8A1 GLU 49 HG2 0.10 0.08 -0.22 -0.04 2.34 2.26 3hy8A1 GLU 49 HG3 0.08 -0.00 -0.03 -0.04 2.34 2.35 3hy8A1 GLU 50 H -0.04 0.11 0.36 -0.55 8.60 8.49 3hy8A1 GLU 50 HA -0.48 0.11 0.55 -0.75 4.29 3.72 3hy8A1 GLU 50 HB2 -0.20 0.28 0.12 -0.04 2.09 2.25 3hy8A1 GLU 50 HB3 -0.13 -0.06 0.02 -0.04 1.99 1.78 3hy8A1 GLU 50 HG2 -0.21 0.01 -0.06 -0.04 2.34 2.04 3hy8A1 GLU 50 HG3 -0.21 -0.18 -0.08 -0.04 2.34 1.83 3hy8A1 THR 51 H -0.24 0.14 0.09 -0.55 8.28 7.72 3hy8A1 THR 51 HA -0.01 0.08 0.35 -0.75 4.39 4.05 3hy8A1 THR 51 HB -0.02 0.06 0.07 -0.04 4.32 4.39 3hy8A1 THR 51 HG23 -0.13 -0.16 -0.03 -0.04 1.22 0.86 3hy8A1 HIS 52 H 0.01 -0.38 -0.07 -0.55 8.41 7.43 3hy8A1 HIS 52 HA -0.02 0.11 0.26 -0.75 4.63 4.23 3hy8A1 HIS 52 HB2 0.02 0.00 -0.22 -0.04 3.26 3.02 3hy8A1 HIS 52 HB3 0.04 -0.07 0.16 -0.04 3.20 3.30 3hy8A1 HIS 52 HD2 0.04 -0.05 0.05 -0.04 6.97 6.97 3hy8A1 HIS 52 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.65 3hy8A1 LEU 53 H -0.06 -0.22 0.02 -0.55 8.37 7.57 3hy8A1 LEU 53 HA -0.12 0.21 0.65 -0.75 4.35 4.33 3hy8A1 LEU 53 HB2 -0.18 0.00 -0.11 -0.04 1.64 1.31 3hy8A1 LEU 53 HB3 -0.26 -0.11 0.08 -0.04 1.64 1.31 3hy8A1 LEU 53 HG -0.14 -0.08 -0.12 -0.04 1.64 1.25 3hy8A1 LEU 53 HD13 -0.24 0.03 -0.10 -0.04 0.93 0.58 3hy8A1 LEU 53 HD23 -0.36 0.03 -0.10 -0.04 0.89 0.43 3hy8A1 THR 54 H -0.21 0.04 0.16 -0.55 8.28 7.72 3hy8A1 THR 54 HA -0.07 0.23 0.77 -0.75 4.39 4.57 3hy8A1 THR 54 HB -0.11 -0.04 0.07 -0.04 4.32 4.20 3hy8A1 THR 54 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.13 3hy8A1 SER 55 H -0.22 0.10 0.12 -0.55 8.46 7.91 3hy8A1 SER 55 HA -0.09 0.23 0.68 -0.75 4.49 4.55 3hy8A1 SER 55 HB2 -0.08 0.18 -0.15 -0.04 3.95 3.86 3hy8A1 SER 55 HB3 -0.16 0.01 -0.22 -0.04 3.93 3.51 3hy8A1 LEU 56 H -0.06 0.24 0.08 -0.55 8.37 8.09 3hy8A1 LEU 56 HA -0.06 0.18 0.51 -0.75 4.35 4.23 3hy8A1 LEU 56 HB2 0.05 -0.03 0.09 -0.04 1.64 1.71 3hy8A1 LEU 56 HB3 0.11 0.07 0.23 -0.04 1.64 2.01 3hy8A1 LEU 56 HG -0.03 -0.06 -0.04 -0.04 1.64 1.46 3hy8A1 LEU 56 HD13 0.07 0.05 0.01 -0.04 0.93 1.02 3hy8A1 LEU 56 HD23 -0.12 0.03 -0.11 -0.04 0.89 0.65 3hy8A1 ASP 57 H -0.17 -0.00 -0.64 -0.55 8.40 7.05 3hy8A1 ASP 57 HA -0.23 0.29 0.77 -0.75 4.63 4.71 3hy8A1 ASP 57 HB2 -0.02 0.07 -0.00 -0.04 2.71 2.71 3hy8A1 ASP 57 HB3 -0.10 -0.12 0.09 -0.04 2.70 2.54 3hy8A1 PRO 58 HA -0.94 0.11 0.30 -0.51 4.44 3.40 3hy8A1 PRO 58 HB2 -0.82 0.05 -0.04 -0.04 2.28 1.43 3hy8A1 PRO 58 HB3 -0.96 0.09 0.02 -0.04 2.02 1.13 3hy8A1 PRO 58 HG2 -4.19 0.13 -0.02 -0.04 2.03 -2.09 3hy8A1 PRO 58 HG3 -2.15 0.08 -0.02 -0.04 2.03 -0.10 3hy8A1 PRO 58 HD2 -1.00 0.07 0.13 -0.04 3.68 2.83 3hy8A1 PRO 58 HD3 -1.07 0.31 0.21 -0.04 3.65 3.06 3hy8A1 VAL 59 H -0.20 0.17 -0.24 -0.55 8.24 7.42 3hy8A1 VAL 59 HA 0.11 0.16 0.46 -0.75 4.13 4.10 3hy8A1 VAL 59 HB 0.06 -0.04 -0.07 -0.04 2.12 2.03 3hy8A1 VAL 59 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 3hy8A1 VAL 59 HG23 0.12 0.04 -0.04 -0.04 0.95 1.03 3hy8A1 LYS 60 H -0.07 0.11 -0.29 -0.55 8.42 7.62 3hy8A1 LYS 60 HA 0.08 0.12 0.50 -0.75 4.32 4.27 3hy8A1 LYS 60 HB2 -0.07 -0.02 0.05 -0.04 1.87 1.79 3hy8A1 LYS 60 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 3hy8A1 LYS 60 HG2 0.04 0.04 -0.02 -0.04 1.46 1.48 3hy8A1 LYS 60 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 3hy8A1 LYS 60 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 3hy8A1 LYS 60 HD3 0.01 0.05 -0.00 -0.04 1.68 1.69 3hy8A1 LYS 60 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 3hy8A1 LYS 60 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 3hy8A1 GLN 61 H -0.19 0.33 -0.43 -0.55 8.47 7.64 3hy8A1 GLN 61 HA -0.27 0.01 0.51 -0.75 4.36 3.85 3hy8A1 GLN 61 HB2 -0.59 0.07 0.02 -0.04 2.15 1.60 3hy8A1 GLN 61 HB3 -0.66 0.16 0.07 -0.04 2.02 1.55 3hy8A1 GLN 61 HG2 -1.75 0.05 -0.06 -0.04 2.40 0.59 3hy8A1 GLN 61 HG3 -1.54 0.04 -0.24 -0.04 2.39 0.60 3hy8A1 GLN 61 HE21 -0.37 0.04 0.04 -0.04 6.97 6.64 3hy8A1 GLN 61 HE22 -1.46 0.06 -0.02 -0.04 7.69 6.23 3hy8A1 PHE 62 H 0.16 0.39 -0.17 -0.55 8.34 8.16 3hy8A1 PHE 62 HA 0.28 0.06 0.39 -0.75 4.62 4.60 3hy8A1 PHE 62 HB2 0.10 0.06 0.08 -0.04 3.15 3.35 3hy8A1 PHE 62 HB3 0.03 0.08 0.15 -0.04 3.06 3.28 3hy8A1 PHE 62 HD2 -0.45 0.02 -0.16 -0.04 7.28 6.65 3hy8A1 PHE 62 HE2 -1.87 0.01 -0.11 -0.04 7.38 5.37 3hy8A1 PHE 62 HZ -0.74 0.05 -0.08 -0.04 7.32 6.51 3hy8A1 ALA 63 H 0.24 0.35 -0.39 -0.55 8.40 8.06 3hy8A1 ALA 63 HA 0.32 0.03 0.30 -0.75 4.34 4.24 3hy8A1 ALA 63 HB3 0.27 0.06 0.06 -0.04 1.41 1.76 3hy8A1 ALA 64 H 0.06 0.36 -0.23 -0.55 8.40 8.04 3hy8A1 ALA 64 HA 0.06 0.02 0.35 -0.75 4.34 4.01 3hy8A1 ALA 64 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 3hy8A1 TRP 65 H 0.22 0.42 -0.32 -0.55 7.97 7.74 3hy8A1 TRP 65 HA -0.11 0.05 0.48 -0.75 4.62 4.29 3hy8A1 TRP 65 HB2 0.10 0.10 0.14 -0.04 3.23 3.53 3hy8A1 TRP 65 HB3 0.27 -0.02 -0.07 -0.04 3.23 3.36 3hy8A1 TRP 65 HD1 -0.02 -0.06 -0.16 -0.04 7.22 6.94 3hy8A1 TRP 65 HE1 0.02 0.03 -0.04 -0.04 10.20 10.16 3hy8A1 TRP 65 HE3 0.58 -0.02 -0.11 -0.04 7.59 8.00 3hy8A1 TRP 65 HZ2 0.13 0.02 -0.11 -0.04 7.44 7.44 3hy8A1 TRP 65 HZ3 0.39 0.10 0.03 -0.04 7.13 7.61 3hy8A1 TRP 65 HH2 0.29 0.03 -0.35 -0.04 7.19 7.12 3hy8A1 PHE 66 H -0.06 0.75 -0.07 -0.55 8.34 8.41 3hy8A1 PHE 66 HA -0.75 0.03 0.42 -0.75 4.62 3.56 3hy8A1 PHE 66 HB2 -1.16 0.01 0.03 -0.04 3.15 1.99 3hy8A1 PHE 66 HB3 -0.28 0.09 0.15 -0.04 3.06 2.98 3hy8A1 PHE 66 HD2 0.16 0.05 -0.07 -0.04 7.28 7.38 3hy8A1 PHE 66 HE2 0.30 -0.01 -0.23 -0.04 7.38 7.40 3hy8A1 PHE 66 HZ 0.25 -0.01 -0.06 -0.04 7.32 7.46 3hy8A1 GLU 67 H -0.03 0.69 -0.07 -0.55 8.60 8.64 3hy8A1 GLU 67 HA -0.31 0.01 0.43 -0.75 4.29 3.67 3hy8A1 GLU 67 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 3hy8A1 GLU 67 HB3 -0.04 0.10 0.08 -0.04 1.99 2.09 3hy8A1 GLU 67 HG2 -0.11 -0.01 -0.17 -0.04 2.34 2.01 3hy8A1 GLU 67 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 3hy8A1 GLU 68 H -0.20 0.43 -0.28 -0.55 8.60 8.01 3hy8A1 GLU 68 HA -0.19 0.03 0.39 -0.75 4.29 3.77 3hy8A1 GLU 68 HB2 -0.25 0.12 0.13 -0.04 2.09 2.05 3hy8A1 GLU 68 HB3 -0.24 -0.04 -0.00 -0.04 1.99 1.68 3hy8A1 GLU 68 HG2 -0.10 -0.05 0.02 -0.04 2.34 2.17 3hy8A1 GLU 68 HG3 -0.06 0.13 0.07 -0.04 2.34 2.44 3hy8A1 ALA 69 H -0.61 0.30 -0.51 -0.55 8.40 7.02 3hy8A1 ALA 69 HA -0.55 0.03 0.52 -0.75 4.34 3.59 3hy8A1 ALA 69 HB3 -1.42 0.03 0.11 -0.04 1.41 0.09 3hy8A1 VAL 70 H -0.60 0.53 0.02 -0.55 8.24 7.64 3hy8A1 VAL 70 HA -0.29 -0.01 0.39 -0.75 4.13 3.47 3hy8A1 VAL 70 HB -0.35 0.10 0.15 -0.04 2.12 1.98 3hy8A1 VAL 70 HG13 -0.15 -0.02 -0.06 -0.04 0.97 0.71 3hy8A1 VAL 70 HG23 -0.80 0.04 0.04 -0.04 0.95 0.19 3hy8A1 GLN 71 H -0.25 0.34 -0.49 -0.55 8.47 7.52 3hy8A1 GLN 71 HA -0.12 0.06 0.50 -0.75 4.36 4.05 3hy8A1 GLN 71 HB2 -0.15 0.08 0.04 -0.04 2.15 2.08 3hy8A1 GLN 71 HB3 -0.10 -0.08 0.14 -0.04 2.02 1.94 3hy8A1 GLN 71 HG2 -0.14 0.10 0.01 -0.04 2.40 2.32 3hy8A1 GLN 71 HG3 -0.10 -0.08 -0.02 -0.04 2.39 2.16 3hy8A1 GLN 71 HE21 -0.05 -0.04 -0.01 -0.04 6.97 6.84 3hy8A1 GLN 71 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.56 3hy8A1 CYS 72 H -0.20 0.57 -0.58 -0.55 8.50 7.75 3hy8A1 CYS 72 HA -0.11 0.15 0.89 -0.75 4.58 4.75 3hy8A1 CYS 72 HB2 -0.19 0.15 0.11 -0.04 2.97 3.01 3hy8A1 CYS 72 HB3 -0.18 0.09 0.22 -0.04 2.97 3.05 3hy8A1 PRO 73 HA -0.05 0.12 0.38 -0.51 4.44 4.39 3hy8A1 PRO 73 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 3hy8A1 PRO 73 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 3hy8A1 PRO 73 HG2 -0.04 -0.00 0.10 -0.04 2.03 2.04 3hy8A1 PRO 73 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 3hy8A1 PRO 73 HD2 -0.06 0.01 0.23 -0.04 3.68 3.82 3hy8A1 PRO 73 HD3 -0.07 0.41 0.39 -0.04 3.65 4.34 3hy8A1 ASP 74 H -0.06 0.08 -0.29 -0.55 8.40 7.59 3hy8A1 ASP 74 HA -0.02 0.12 0.52 -0.75 4.63 4.49 3hy8A1 ASP 74 HB2 -0.04 0.01 -0.02 -0.04 2.71 2.61 3hy8A1 ASP 74 HB3 -0.03 -0.02 0.11 -0.04 2.70 2.72 3hy8A1 ILE 75 H -0.06 0.48 -0.35 -0.55 8.25 7.76 3hy8A1 ILE 75 HA -0.00 0.04 0.86 -0.75 4.18 4.33 3hy8A1 ILE 75 HB -0.12 0.29 0.15 -0.04 1.89 2.17 3hy8A1 ILE 75 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.38 3hy8A1 ILE 75 HG13 -0.06 -0.09 -0.21 -0.04 1.21 0.80 3hy8A1 ILE 75 HG23 0.01 -0.04 -0.30 -0.04 0.93 0.56 3hy8A1 ILE 75 HD13 -0.17 0.00 -0.00 -0.04 0.88 0.67 3hy8A1 GLY 76 H 0.02 0.09 0.07 -0.55 8.43 8.07 3hy8A1 GLY 76 HA2 0.01 0.20 0.51 -0.51 4.01 4.22 3hy8A1 GLY 76 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 3hy8A1 GLU 77 H 0.08 0.10 0.02 -0.55 8.60 8.25 3hy8A1 GLU 77 HA 0.12 0.20 0.82 -0.75 4.29 4.67 3hy8A1 GLU 77 HB2 0.11 0.02 0.24 -0.04 2.09 2.41 3hy8A1 GLU 77 HB3 0.14 -0.03 0.13 -0.04 1.99 2.19 3hy8A1 GLU 77 HG2 0.07 -0.04 -0.16 -0.04 2.34 2.17 3hy8A1 GLU 77 HG3 0.07 0.01 0.02 -0.04 2.34 2.40 3hy8A1 ALA 78 H 0.10 0.38 -0.13 -0.55 8.40 8.20 3hy8A1 ALA 78 HA 0.42 0.09 0.39 -0.75 4.34 4.49 3hy8A1 ALA 78 HB3 -0.17 0.05 -0.07 -0.04 1.41 1.18 3hy8A1 ASN 79 H 0.37 0.05 -0.25 -0.55 8.53 8.16 3hy8A1 ASN 79 HA 0.80 0.21 0.75 -0.75 4.76 5.76 3hy8A1 ASN 79 HB2 0.43 0.04 0.26 -0.04 2.88 3.57 3hy8A1 ASN 79 HB3 0.67 -0.00 0.06 -0.04 2.79 3.48 3hy8A1 ASN 79 HD21 0.24 -0.06 -0.04 -0.04 7.03 7.14 3hy8A1 ASN 79 HD22 0.29 0.66 0.11 -0.04 7.74 8.76 3hy8A1 ALA 80 H 0.33 0.36 -0.45 -0.55 8.40 8.09 3hy8A1 ALA 80 HA 0.10 0.16 0.73 -0.75 4.34 4.58 3hy8A1 ALA 80 HB3 0.10 -0.02 0.14 -0.04 1.41 1.59 3hy8A1 MET 81 H -0.10 0.88 0.54 -0.55 8.47 9.24 3hy8A1 MET 81 HA -0.44 0.22 0.89 -0.75 4.52 4.44 3hy8A1 MET 81 HB2 -0.97 -0.05 -0.05 -0.04 2.15 1.04 3hy8A1 MET 81 HB3 -1.37 0.04 -0.26 -0.04 2.03 0.40 3hy8A1 MET 81 HG2 -0.19 0.12 -0.18 -0.04 2.63 2.35 3hy8A1 MET 81 HG3 -0.36 -0.06 -0.35 -0.04 2.56 1.75 3hy8A1 MET 81 HE3 -0.20 0.01 -0.31 -0.04 2.10 1.55 3hy8A1 CYS 82 H -0.34 0.50 0.35 -0.55 8.50 8.46 3hy8A1 CYS 82 HA -0.17 0.17 0.81 -0.75 4.58 4.64 3hy8A1 CYS 82 HB2 -0.14 -0.02 0.00 -0.04 2.97 2.77 3hy8A1 CYS 82 HB3 -0.19 -0.01 0.17 -0.04 2.97 2.90 3hy8A1 LEU 83 H -0.19 0.65 0.29 -0.55 8.37 8.57 3hy8A1 LEU 83 HA -0.26 0.29 1.06 -0.75 4.35 4.68 3hy8A1 LEU 83 HB2 -0.44 -0.02 -0.05 -0.04 1.64 1.08 3hy8A1 LEU 83 HB3 -0.25 -0.02 0.13 -0.04 1.64 1.45 3hy8A1 LEU 83 HG -0.21 0.04 -0.45 -0.04 1.64 0.97 3hy8A1 LEU 83 HD13 -0.42 0.05 -0.07 -0.04 0.93 0.44 3hy8A1 LEU 83 HD23 -0.34 -0.02 -0.16 -0.04 0.89 0.32 3hy8A1 ALA 84 H -0.16 0.74 0.40 -0.55 8.40 8.83 3hy8A1 ALA 84 HA -0.09 0.29 1.11 -0.75 4.34 4.89 3hy8A1 ALA 84 HB3 -0.09 -0.03 0.05 -0.04 1.41 1.31 3hy8A1 THR 85 H -0.06 0.63 0.41 -0.55 8.28 8.71 3hy8A1 THR 85 HA -0.03 0.24 0.77 -0.75 4.39 4.63 3hy8A1 THR 85 HB -0.05 0.11 0.08 -0.04 4.32 4.42 3hy8A1 THR 85 HG23 -0.10 -0.01 -0.32 -0.04 1.22 0.75 3hy8A1 CYS 86 H 0.00 0.42 0.19 -0.55 8.50 8.57 3hy8A1 CYS 86 HA -0.01 0.19 0.68 -0.75 4.58 4.68 3hy8A1 CYS 86 HB2 -0.00 -0.14 -0.27 -0.04 2.97 2.51 3hy8A1 CYS 86 HB3 -0.01 -0.03 -0.36 -0.04 2.97 2.52 3hy8A1 THR 87 H -0.00 0.24 0.22 -0.55 8.28 8.19 3hy8A1 THR 87 HA 0.01 0.21 0.53 -0.75 4.39 4.38 3hy8A1 THR 87 HB 0.01 -0.04 0.18 -0.04 4.32 4.43 3hy8A1 THR 87 HG23 -0.00 0.06 0.06 -0.04 1.22 1.30 3hy8A1 ARG 88 H 0.02 0.17 0.17 -0.55 8.46 8.27 3hy8A1 ARG 88 HA 0.04 0.14 0.36 -0.75 4.34 4.13 3hy8A1 ARG 88 HB2 0.02 0.09 0.21 -0.04 1.90 2.18 3hy8A1 ARG 88 HB3 0.02 -0.07 0.05 -0.04 1.80 1.76 3hy8A1 ARG 88 HG2 0.02 -0.05 0.04 -0.04 1.67 1.65 3hy8A1 ARG 88 HG3 0.03 -0.00 0.09 -0.04 1.67 1.75 3hy8A1 ARG 88 HD2 0.07 -0.06 0.08 -0.04 3.22 3.26 3hy8A1 ARG 88 HD3 0.06 0.07 0.17 -0.04 3.22 3.47 3hy8A1 ASP 89 H 0.01 -0.05 -0.24 -0.55 8.40 7.57 3hy8A1 ASP 89 HA 0.00 0.08 0.34 -0.75 4.63 4.30 3hy8A1 ASP 89 HB2 0.00 -0.11 0.08 -0.04 2.71 2.64 3hy8A1 ASP 89 HB3 -0.00 0.05 -0.11 -0.04 2.70 2.59 3hy8A1 GLY 90 H 0.00 -0.21 -0.14 -0.55 8.43 7.53 3hy8A1 GLY 90 HA2 -0.00 0.11 0.14 -0.51 4.01 3.74 3hy8A1 GLY 90 HA3 -0.01 0.19 0.82 -0.51 4.01 4.50 3hy8A1 LYS 91 H -0.00 -0.12 0.13 -0.55 8.42 7.87 3hy8A1 LYS 91 HA -0.01 0.26 0.87 -0.75 4.32 4.68 3hy8A1 LYS 91 HB2 -0.01 -0.13 0.21 -0.04 1.87 1.91 3hy8A1 LYS 91 HB3 -0.01 0.11 0.07 -0.04 1.79 1.92 3hy8A1 LYS 91 HG2 -0.00 -0.13 -0.06 -0.04 1.46 1.22 3hy8A1 LYS 91 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.42 3hy8A1 LYS 91 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.70 3hy8A1 LYS 91 HD3 -0.01 0.10 -0.66 -0.04 1.68 1.07 3hy8A1 LYS 91 HE2 -0.01 0.05 -0.10 -0.04 2.99 2.89 3hy8A1 LYS 91 HE3 -0.00 -0.05 -0.13 -0.04 2.99 2.77 3hy8A1 PRO 92 HA -0.02 0.28 0.76 -0.51 4.44 4.95 3hy8A1 PRO 92 HB2 -0.04 0.02 -0.00 -0.04 2.28 2.22 3hy8A1 PRO 92 HB3 -0.03 0.02 -0.00 -0.04 2.02 1.96 3hy8A1 PRO 92 HG2 -0.03 -0.01 0.01 -0.04 2.03 1.97 3hy8A1 PRO 92 HG3 -0.03 0.03 0.02 -0.04 2.03 2.02 3hy8A1 PRO 92 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 3hy8A1 PRO 92 HD3 -0.02 0.30 0.11 -0.04 3.65 4.01 3hy8A1 SER 93 H -0.04 0.66 0.48 -0.55 8.46 9.01 3hy8A1 SER 93 HA -0.03 0.08 0.64 -0.75 4.49 4.42 3hy8A1 SER 93 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 3hy8A1 SER 93 HB3 -0.02 0.07 -0.18 -0.04 3.93 3.76 3hy8A1 ALA 94 H -0.05 0.26 0.20 -0.55 8.40 8.27 3hy8A1 ALA 94 HA -0.08 0.46 0.80 -0.75 4.34 4.76 3hy8A1 ALA 94 HB3 -0.08 -0.01 -0.12 -0.04 1.41 1.16 3hy8A1 ARG 95 H -0.10 0.48 0.32 -0.55 8.46 8.61 3hy8A1 ARG 95 HA -0.05 0.09 0.71 -0.75 4.34 4.34 3hy8A1 ARG 95 HB2 -0.02 -0.01 0.16 -0.04 1.90 1.99 3hy8A1 ARG 95 HB3 -0.03 -0.01 -0.15 -0.04 1.80 1.57 3hy8A1 ARG 95 HG2 -0.06 0.23 -0.27 -0.04 1.67 1.54 3hy8A1 ARG 95 HG3 -0.02 -0.06 -0.03 -0.04 1.67 1.51 3hy8A1 ARG 95 HD2 -0.10 0.07 0.18 -0.04 3.22 3.32 3hy8A1 ARG 95 HD3 -0.09 -0.01 -0.05 -0.04 3.22 3.03 3hy8A1 MET 96 H -0.04 0.08 0.19 -0.55 8.47 8.16 3hy8A1 MET 96 HA -0.09 0.16 0.62 -0.75 4.52 4.45 3hy8A1 MET 96 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.19 3hy8A1 MET 96 HB3 -0.01 0.03 0.05 -0.04 2.03 2.06 3hy8A1 MET 96 HG2 -0.03 -0.04 0.06 -0.04 2.63 2.59 3hy8A1 MET 96 HG3 -0.01 0.01 0.02 -0.04 2.56 2.54 3hy8A1 MET 96 HE3 -0.05 0.01 -0.13 -0.04 2.10 1.90 3hy8A1 LEU 97 H -0.08 0.59 0.51 -0.55 8.37 8.85 3hy8A1 LEU 97 HA 0.02 0.06 0.68 -0.75 4.35 4.36 3hy8A1 LEU 97 HB2 -0.16 0.01 -0.27 -0.04 1.64 1.18 3hy8A1 LEU 97 HB3 -0.15 0.00 -0.16 -0.04 1.64 1.29 3hy8A1 LEU 97 HG 0.06 -0.00 0.09 -0.04 1.64 1.75 3hy8A1 LEU 97 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 3hy8A1 LEU 97 HD23 -0.36 -0.01 -0.16 -0.04 0.89 0.32 3hy8A1 LEU 98 H 0.12 0.17 0.19 -0.55 8.37 8.30 3hy8A1 LEU 98 HA 0.14 0.22 0.92 -0.75 4.35 4.88 3hy8A1 LEU 98 HB2 0.19 -0.03 0.11 -0.04 1.64 1.87 3hy8A1 LEU 98 HB3 0.21 0.10 -0.07 -0.04 1.64 1.84 3hy8A1 LEU 98 HG 0.12 -0.06 -0.09 -0.04 1.64 1.57 3hy8A1 LEU 98 HD13 0.15 0.01 -0.03 -0.04 0.93 1.02 3hy8A1 LEU 98 HD23 0.15 0.01 -0.12 -0.04 0.89 0.89 3hy8A1 LEU 99 H 0.26 0.90 0.31 -0.55 8.37 9.30 3hy8A1 LEU 99 HA 0.26 0.11 0.60 -0.75 4.35 4.57 3hy8A1 LEU 99 HB2 0.43 -0.01 0.02 -0.04 1.64 2.04 3hy8A1 LEU 99 HB3 0.41 -0.03 0.21 -0.04 1.64 2.19 3hy8A1 LEU 99 HG 0.28 -0.10 -0.35 -0.04 1.64 1.43 3hy8A1 LEU 99 HD13 0.37 0.06 -0.06 -0.04 0.93 1.27 3hy8A1 LEU 99 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 3hy8A1 LYS 100 H 0.25 0.86 0.34 -0.55 8.42 9.31 3hy8A1 LYS 100 HA 0.22 0.11 0.91 -0.75 4.32 4.80 3hy8A1 LYS 100 HB2 0.26 -0.03 0.04 -0.04 1.87 2.11 3hy8A1 LYS 100 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 3hy8A1 LYS 100 HG2 0.29 0.11 -0.24 -0.04 1.46 1.58 3hy8A1 LYS 100 HG3 0.34 -0.05 -0.03 -0.04 1.46 1.67 3hy8A1 LYS 100 HD2 0.30 -0.01 -0.04 -0.04 1.69 1.90 3hy8A1 LYS 100 HD3 0.25 0.13 -0.09 -0.04 1.68 1.93 3hy8A1 LYS 100 HE2 0.26 -0.04 -0.10 -0.04 2.99 3.07 3hy8A1 LYS 100 HE3 0.36 -0.01 -0.04 -0.04 2.99 3.26 3hy8A1 GLY 101 H 0.22 0.13 -0.12 -0.55 8.43 8.11 3hy8A1 GLY 101 HA2 0.05 -0.02 0.38 -0.51 4.01 3.92 3hy8A1 GLY 101 HA3 0.06 0.15 0.62 -0.51 4.01 4.33 3hy8A1 PHE 102 H -0.34 0.26 0.22 -0.55 8.34 7.92 3hy8A1 PHE 102 HA -0.25 0.36 0.71 -0.75 4.62 4.68 3hy8A1 PHE 102 HB2 -1.16 0.02 0.09 -0.04 3.15 2.06 3hy8A1 PHE 102 HB3 -0.45 0.04 -0.18 -0.04 3.06 2.42 3hy8A1 PHE 102 HD2 -0.28 -0.03 -0.21 -0.04 7.28 6.71 3hy8A1 PHE 102 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.22 3hy8A1 PHE 102 HZ 0.18 -0.01 -0.06 -0.04 7.32 7.39 3hy8A1 GLY 103 H -0.17 0.50 0.22 -0.55 8.43 8.43 3hy8A1 GLY 103 HA2 -0.09 0.06 0.30 -0.51 4.01 3.77 3hy8A1 GLY 103 HA3 -0.12 0.05 0.54 -0.51 4.01 3.97 3hy8A1 LYS 104 H 0.00 0.17 0.13 -0.55 8.42 8.17 3hy8A1 LYS 104 HA 0.10 0.08 0.42 -0.75 4.32 4.16 3hy8A1 LYS 104 HB2 0.05 -0.02 0.13 -0.04 1.87 1.98 3hy8A1 LYS 104 HB3 0.06 0.01 0.05 -0.04 1.79 1.87 3hy8A1 LYS 104 HG2 0.09 0.01 -0.01 -0.04 1.46 1.51 3hy8A1 LYS 104 HG3 0.15 0.07 -0.04 -0.04 1.46 1.60 3hy8A1 LYS 104 HD2 0.14 0.02 0.01 -0.04 1.69 1.82 3hy8A1 LYS 104 HD3 0.14 0.00 0.05 -0.04 1.68 1.84 3hy8A1 LYS 104 HE2 0.07 -0.05 0.00 -0.04 2.99 2.97 3hy8A1 LYS 104 HE3 0.08 0.03 0.00 -0.04 2.99 3.06 3hy8A1 ASP 105 H 0.04 0.00 -0.15 -0.55 8.40 7.75 3hy8A1 ASP 105 HA 0.16 0.10 0.38 -0.75 4.63 4.51 3hy8A1 ASP 105 HB2 0.04 0.01 -0.13 -0.04 2.71 2.59 3hy8A1 ASP 105 HB3 0.05 0.05 -0.05 -0.04 2.70 2.72 3hy8A1 GLY 106 H 0.02 -0.04 -0.40 -0.55 8.43 7.47 3hy8A1 GLY 106 HA2 0.14 0.04 0.25 -0.51 4.01 3.93 3hy8A1 GLY 106 HA3 0.19 0.40 0.77 -0.51 4.01 4.87 3hy8A1 PHE 107 H 0.40 0.53 0.24 -0.55 8.34 8.96 3hy8A1 PHE 107 HA 0.12 0.14 0.95 -0.75 4.62 5.08 3hy8A1 PHE 107 HB2 0.08 -0.05 0.11 -0.04 3.15 3.25 3hy8A1 PHE 107 HB3 0.09 0.06 -0.05 -0.04 3.06 3.12 3hy8A1 PHE 107 HD2 -0.15 0.06 -0.08 -0.04 7.28 7.08 3hy8A1 PHE 107 HE2 -1.49 0.01 -0.10 -0.04 7.38 5.76 3hy8A1 PHE 107 HZ -0.78 -0.04 -0.09 -0.04 7.32 6.38 3hy8A1 ARG 108 H 0.13 0.71 0.23 -0.55 8.46 8.98 3hy8A1 ARG 108 HA -0.07 0.30 1.10 -0.75 4.34 4.92 3hy8A1 ARG 108 HB2 0.02 0.31 0.08 -0.04 1.90 2.27 3hy8A1 ARG 108 HB3 -0.22 -0.04 0.03 -0.04 1.80 1.53 3hy8A1 ARG 108 HG2 -0.07 0.01 -0.24 -0.04 1.67 1.33 3hy8A1 ARG 108 HG3 0.00 -0.05 -0.32 -0.04 1.67 1.26 3hy8A1 ARG 108 HD2 -0.02 -0.00 -0.12 -0.04 3.22 3.04 3hy8A1 ARG 108 HD3 -0.01 -0.07 -0.18 -0.04 3.22 2.92 3hy8A1 PHE 109 H -0.61 0.55 0.37 -0.55 8.34 8.09 3hy8A1 PHE 109 HA 0.03 0.11 0.69 -0.75 4.62 4.69 3hy8A1 PHE 109 HB2 0.01 0.02 0.05 -0.04 3.15 3.19 3hy8A1 PHE 109 HB3 0.03 0.08 -0.11 -0.04 3.06 3.02 3hy8A1 PHE 109 HD2 -0.01 0.03 -0.40 -0.04 7.28 6.86 3hy8A1 PHE 109 HE2 -0.13 -0.01 -0.23 -0.04 7.38 6.96 3hy8A1 PHE 109 HZ -0.19 0.02 -0.22 -0.04 7.32 6.89 3hy8A1 PHE 110 H 0.34 0.23 0.23 -0.55 8.34 8.59 3hy8A1 PHE 110 HA -0.22 0.15 1.34 -0.75 4.62 5.14 3hy8A1 PHE 110 HB2 0.12 -0.05 0.07 -0.04 3.15 3.25 3hy8A1 PHE 110 HB3 -0.88 0.15 0.08 -0.04 3.06 2.37 3hy8A1 PHE 110 HD2 -0.33 0.02 -0.33 -0.04 7.28 6.59 3hy8A1 PHE 110 HE2 -0.22 0.01 -0.15 -0.04 7.38 6.97 3hy8A1 PHE 110 HZ -0.14 -0.01 -0.16 -0.04 7.32 6.97 3hy8A1 THR 111 H -0.40 0.59 0.32 -0.55 8.28 8.25 3hy8A1 THR 111 HA -0.05 0.12 0.57 -0.75 4.39 4.28 3hy8A1 THR 111 HB 0.13 0.10 -0.38 -0.04 4.32 4.13 3hy8A1 THR 111 HG23 0.18 -0.01 -0.42 -0.04 1.22 0.94 3hy8A1 ASN 112 H 0.00 0.13 0.15 -0.55 8.53 8.27 3hy8A1 ASN 112 HA -0.23 0.26 0.94 -0.75 4.76 4.97 3hy8A1 ASN 112 HB2 0.12 0.07 0.13 -0.04 2.88 3.16 3hy8A1 ASN 112 HB3 0.08 -0.09 0.18 -0.04 2.79 2.91 3hy8A1 ASN 112 HD21 0.11 -0.00 -0.03 -0.04 7.03 7.06 3hy8A1 ASN 112 HD22 0.20 0.10 0.06 -0.04 7.74 8.05 3hy8A1 PHE 113 H -0.31 0.71 0.31 -0.55 8.34 8.50 3hy8A1 PHE 113 HA 0.10 -0.03 0.27 -0.75 4.62 4.21 3hy8A1 PHE 113 HB2 0.01 0.03 0.07 -0.04 3.15 3.22 3hy8A1 PHE 113 HB3 0.02 -0.00 0.01 -0.04 3.06 3.05 3hy8A1 PHE 113 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.10 3hy8A1 PHE 113 HE2 -0.35 0.01 -0.18 -0.04 7.38 6.82 3hy8A1 PHE 113 HZ -0.31 -0.07 0.06 -0.04 7.32 6.95 3hy8A1 GLU 114 H 0.12 0.06 -0.59 -0.55 8.60 7.64 3hy8A1 GLU 114 HA 0.10 0.18 0.74 -0.75 4.29 4.55 3hy8A1 GLU 114 HB2 0.08 -0.03 -0.00 -0.04 2.09 2.10 3hy8A1 GLU 114 HB3 0.07 0.04 0.07 -0.04 1.99 2.14 3hy8A1 GLU 114 HG2 0.06 0.02 -0.00 -0.04 2.34 2.38 3hy8A1 GLU 114 HG3 0.10 0.01 -0.17 -0.04 2.34 2.24 3hy8A1 SER 115 H 0.11 0.69 -0.12 -0.55 8.46 8.59 3hy8A1 SER 115 HA 0.07 0.21 0.47 -0.75 4.49 4.48 3hy8A1 SER 115 HB2 0.06 -0.08 0.09 -0.04 3.95 3.98 3hy8A1 SER 115 HB3 0.08 0.00 0.11 -0.04 3.93 4.08 3hy8A1 ARG 116 H 0.04 0.15 0.11 -0.55 8.46 8.21 3hy8A1 ARG 116 HA 0.02 0.13 0.31 -0.75 4.34 4.06 3hy8A1 ARG 116 HB2 0.02 0.07 0.11 -0.04 1.90 2.06 3hy8A1 ARG 116 HB3 0.01 -0.07 0.11 -0.04 1.80 1.81 3hy8A1 ARG 116 HG2 -0.01 0.00 -0.37 -0.04 1.67 1.25 3hy8A1 ARG 116 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 3hy8A1 ARG 116 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 3hy8A1 ARG 116 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 3hy8A1 LYS 117 H 0.01 0.07 -0.21 -0.55 8.42 7.74 3hy8A1 LYS 117 HA -0.03 0.09 0.20 -0.75 4.32 3.82 3hy8A1 LYS 117 HB2 -0.06 0.07 -0.08 -0.04 1.87 1.76 3hy8A1 LYS 117 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.70 3hy8A1 LYS 117 HG2 0.04 -0.13 -0.13 -0.04 1.46 1.20 3hy8A1 LYS 117 HG3 -0.00 0.06 -0.45 -0.04 1.46 1.02 3hy8A1 LYS 117 HD2 0.09 -0.01 -0.18 -0.04 1.69 1.55 3hy8A1 LYS 117 HD3 -0.02 0.05 -0.16 -0.04 1.68 1.51 3hy8A1 LYS 117 HE2 0.01 0.09 -0.05 -0.04 2.99 3.01 3hy8A1 LYS 117 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 3hy8A1 GLY 118 H 0.06 0.10 -0.53 -0.55 8.43 7.52 3hy8A1 GLY 118 HA2 0.08 -0.02 0.33 -0.51 4.01 3.89 3hy8A1 GLY 118 HA3 0.18 0.16 0.22 -0.51 4.01 4.06 3hy8A1 LYS 119 H 0.05 0.52 -0.12 -0.55 8.42 8.31 3hy8A1 LYS 119 HA 0.03 0.01 0.34 -0.75 4.32 3.94 3hy8A1 LYS 119 HB2 0.02 0.08 0.03 -0.04 1.87 1.96 3hy8A1 LYS 119 HB3 0.02 -0.07 0.05 -0.04 1.79 1.74 3hy8A1 LYS 119 HG2 0.04 -0.04 0.04 -0.04 1.46 1.46 3hy8A1 LYS 119 HG3 0.05 0.12 -0.04 -0.04 1.46 1.56 3hy8A1 LYS 119 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.61 3hy8A1 LYS 119 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.60 3hy8A1 LYS 119 HE2 0.04 -0.05 0.00 -0.04 2.99 2.94 3hy8A1 LYS 119 HE3 0.05 0.13 0.03 -0.04 2.99 3.16 3hy8A1 GLU 120 H -0.01 0.24 -0.77 -0.55 8.60 7.52 3hy8A1 GLU 120 HA -0.01 0.06 0.67 -0.75 4.29 4.26 3hy8A1 GLU 120 HB2 -0.03 0.03 -0.04 -0.04 2.09 2.01 3hy8A1 GLU 120 HB3 -0.02 0.03 -0.19 -0.04 1.99 1.77 3hy8A1 GLU 120 HG2 -0.00 -0.06 -0.21 -0.04 2.34 2.03 3hy8A1 GLU 120 HG3 -0.01 0.39 -0.16 -0.04 2.34 2.53 3hy8A1 LEU 121 H -0.07 0.54 0.04 -0.55 8.37 8.33 3hy8A1 LEU 121 HA -0.09 0.30 0.40 -0.75 4.35 4.20 3hy8A1 LEU 121 HB2 -0.32 0.04 0.11 -0.04 1.64 1.43 3hy8A1 LEU 121 HB3 -0.27 -0.09 -0.12 -0.04 1.64 1.12 3hy8A1 LEU 121 HG -0.18 0.06 -0.02 -0.04 1.64 1.46 3hy8A1 LEU 121 HD13 -0.57 -0.05 -0.19 -0.04 0.93 0.08 3hy8A1 LEU 121 HD23 -0.10 0.02 -0.12 -0.04 0.89 0.65 3hy8A1 ASP 122 H -0.01 0.62 -0.11 -0.55 8.40 8.35 3hy8A1 ASP 122 HA -0.03 0.04 0.43 -0.75 4.63 4.32 3hy8A1 ASP 122 HB2 -0.01 0.05 0.01 -0.04 2.71 2.72 3hy8A1 ASP 122 HB3 -0.05 -0.04 -0.03 -0.04 2.70 2.54 3hy8A1 SER 123 H -0.02 0.25 -0.43 -0.55 8.46 7.71 3hy8A1 SER 123 HA -0.02 0.10 0.67 -0.75 4.49 4.48 3hy8A1 SER 123 HB2 -0.00 -0.11 0.20 -0.04 3.95 3.99 3hy8A1 SER 123 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.97 3hy8A1 ASN 124 H -0.05 0.16 -0.88 -0.55 8.53 7.22 3hy8A1 ASN 124 HA -0.00 0.00 0.44 -0.75 4.76 4.45 3hy8A1 ASN 124 HB2 0.04 -0.05 -0.16 -0.04 2.88 2.67 3hy8A1 ASN 124 HB3 0.02 0.26 0.18 -0.04 2.79 3.22 3hy8A1 ASN 124 HD21 0.13 -0.09 -0.13 -0.04 7.03 6.91 3hy8A1 ASN 124 HD22 0.07 0.47 -0.05 -0.04 7.74 8.19 3hy8A1 PRO 125 HA -0.20 0.11 0.53 -0.51 4.44 4.37 3hy8A1 PRO 125 HB2 -0.37 0.01 0.37 -0.04 2.28 2.25 3hy8A1 PRO 125 HB3 -0.20 0.05 0.23 -0.04 2.02 2.06 3hy8A1 PRO 125 HG2 -0.89 -0.03 0.04 -0.04 2.03 1.11 3hy8A1 PRO 125 HG3 -0.27 -0.00 0.10 -0.04 2.03 1.81 3hy8A1 PRO 125 HD2 -0.18 0.06 0.07 -0.04 3.68 3.60 3hy8A1 PRO 125 HD3 -0.15 0.20 0.01 -0.04 3.65 3.67 3hy8A1 PHE 126 H -0.06 0.83 0.01 -0.55 8.34 8.57 3hy8A1 PHE 126 HA 0.01 0.11 1.09 -0.75 4.62 5.08 3hy8A1 PHE 126 HB2 -0.01 0.02 0.01 -0.04 3.15 3.13 3hy8A1 PHE 126 HB3 -0.00 -0.00 -0.01 -0.04 3.06 3.00 3hy8A1 PHE 126 HD2 0.01 0.01 -0.09 -0.04 7.28 7.16 3hy8A1 PHE 126 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 3hy8A1 PHE 126 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 3hy8A1 ALA 127 H 0.13 0.48 0.32 -0.55 8.40 8.78 3hy8A1 ALA 127 HA 0.01 0.28 0.94 -0.75 4.34 4.81 3hy8A1 ALA 127 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.28 3hy8A1 SER 128 H -0.08 0.51 0.41 -0.55 8.46 8.75 3hy8A1 SER 128 HA -0.06 0.29 1.04 -0.75 4.49 5.00 3hy8A1 SER 128 HB2 -0.04 0.01 -0.09 -0.04 3.95 3.79 3hy8A1 SER 128 HB3 -0.07 -0.07 0.07 -0.04 3.93 3.82 3hy8A1 LEU 129 H -0.14 0.64 0.46 -0.55 8.37 8.78 3hy8A1 LEU 129 HA -0.26 0.36 1.19 -0.75 4.35 4.89 3hy8A1 LEU 129 HB2 -0.20 -0.09 0.07 -0.04 1.64 1.38 3hy8A1 LEU 129 HB3 -0.40 0.01 -0.06 -0.04 1.64 1.16 3hy8A1 LEU 129 HG -0.19 -0.03 -0.33 -0.04 1.64 1.05 3hy8A1 LEU 129 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.58 3hy8A1 LEU 129 HD23 -0.40 0.03 -0.17 -0.04 0.89 0.31 3hy8A1 VAL 130 H -0.34 0.40 0.32 -0.55 8.24 8.07 3hy8A1 VAL 130 HA -0.14 0.32 1.21 -0.75 4.13 4.76 3hy8A1 VAL 130 HB -0.21 -0.09 0.16 -0.04 2.12 1.94 3hy8A1 VAL 130 HG13 -0.19 -0.01 -0.18 -0.04 0.97 0.56 3hy8A1 VAL 130 HG23 -0.16 0.01 -0.19 -0.04 0.95 0.57 3hy8A1 PHE 131 H 0.03 0.93 0.43 -0.55 8.34 9.18 3hy8A1 PHE 131 HA -0.29 0.24 1.08 -0.75 4.62 4.89 3hy8A1 PHE 131 HB2 -0.47 -0.11 0.21 -0.04 3.15 2.74 3hy8A1 PHE 131 HB3 -1.11 0.07 0.02 -0.04 3.06 2.00 3hy8A1 PHE 131 HD2 0.01 0.14 -0.11 -0.04 7.28 7.29 3hy8A1 PHE 131 HE2 -0.07 -0.02 -0.16 -0.04 7.38 7.09 3hy8A1 PHE 131 HZ 0.03 -0.03 -0.14 -0.04 7.32 7.14 3hy8A1 TYR 132 H -0.26 0.32 0.17 -0.55 8.29 7.97 3hy8A1 TYR 132 HA -0.29 0.30 1.05 -0.75 4.56 4.87 3hy8A1 TYR 132 HB2 -0.22 0.01 -0.09 -0.04 3.06 2.72 3hy8A1 TYR 132 HB3 -0.17 -0.02 0.10 -0.04 2.98 2.85 3hy8A1 TYR 132 HD2 -0.10 0.14 -0.03 -0.04 7.15 7.12 3hy8A1 TYR 132 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.66 3hy8A1 TRP 133 H -0.09 0.72 0.14 -0.55 7.97 8.19 3hy8A1 TRP 133 HA -0.25 0.17 0.86 -0.75 4.62 4.64 3hy8A1 TRP 133 HB2 -0.12 -0.02 0.17 -0.04 3.23 3.22 3hy8A1 TRP 133 HB3 -0.14 -0.01 0.10 -0.04 3.23 3.14 3hy8A1 TRP 133 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 3hy8A1 TRP 133 HE1 0.25 0.45 0.18 -0.04 10.20 11.04 3hy8A1 TRP 133 HE3 -0.07 -0.05 -0.13 -0.04 7.59 7.29 3hy8A1 TRP 133 HZ2 0.25 0.08 -0.01 -0.04 7.44 7.72 3hy8A1 TRP 133 HZ3 0.39 -0.03 -0.18 -0.04 7.13 7.27 3hy8A1 TRP 133 HH2 -0.32 -0.03 -0.14 -0.04 7.19 6.66 3hy8A1 GLU 134 H -0.73 0.24 -0.03 -0.55 8.60 7.53 3hy8A1 GLU 134 HA -0.34 0.02 0.36 -0.75 4.29 3.58 3hy8A1 GLU 134 HB2 -0.32 0.01 0.08 -0.04 2.09 1.83 3hy8A1 GLU 134 HB3 -0.17 0.05 0.10 -0.04 1.99 1.93 3hy8A1 GLU 134 HG2 -0.01 0.03 -0.40 -0.04 2.34 1.92 3hy8A1 GLU 134 HG3 0.10 -0.01 0.00 -0.04 2.34 2.39 3hy8A1 PRO 135 HA -0.03 0.07 0.40 -0.51 4.44 4.37 3hy8A1 PRO 135 HB2 -0.06 0.05 -0.09 -0.04 2.28 2.13 3hy8A1 PRO 135 HB3 -0.05 0.01 0.03 -0.04 2.02 1.98 3hy8A1 PRO 135 HG2 -0.04 0.09 -0.21 -0.04 2.03 1.83 3hy8A1 PRO 135 HG3 -0.03 0.06 -0.01 -0.04 2.03 2.01 3hy8A1 PRO 135 HD2 -0.04 0.03 -0.17 -0.04 3.68 3.46 3hy8A1 PRO 135 HD3 -0.09 0.06 0.08 -0.04 3.65 3.66 3hy8A1 LEU 136 H -0.02 0.37 -0.44 -0.55 8.37 7.74 3hy8A1 LEU 136 HA -0.06 0.20 0.88 -0.75 4.35 4.61 3hy8A1 LEU 136 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 3hy8A1 LEU 136 HB3 -0.18 -0.01 0.07 -0.04 1.64 1.48 3hy8A1 LEU 136 HG -0.15 -0.08 -0.17 -0.04 1.64 1.20 3hy8A1 LEU 136 HD13 -0.35 0.02 -0.12 -0.04 0.93 0.43 3hy8A1 LEU 136 HD23 -0.15 0.03 -0.04 -0.04 0.89 0.69 3hy8A1 ASN 137 H 0.03 0.28 0.00 -0.55 8.53 8.29 3hy8A1 ASN 137 HA 0.27 -0.05 0.30 -0.75 4.76 4.53 3hy8A1 ASN 137 HB2 0.05 0.26 0.07 -0.04 2.88 3.23 3hy8A1 ASN 137 HB3 0.19 -0.16 0.21 -0.04 2.79 2.98 3hy8A1 ASN 137 HD21 0.03 -0.04 -0.14 -0.04 7.03 6.85 3hy8A1 ASN 137 HD22 0.02 0.08 -0.26 -0.04 7.74 7.53 3hy8A1 ARG 138 H 0.15 0.21 -0.16 -0.55 8.46 8.12 3hy8A1 ARG 138 HA 0.32 0.33 1.10 -0.75 4.34 5.34 3hy8A1 ARG 138 HB2 0.22 -0.10 -0.00 -0.04 1.90 1.98 3hy8A1 ARG 138 HB3 -0.26 0.03 0.02 -0.04 1.80 1.55 3hy8A1 ARG 138 HG2 -0.43 0.07 -0.08 -0.04 1.67 1.19 3hy8A1 ARG 138 HG3 -0.24 0.06 -0.27 -0.04 1.67 1.18 3hy8A1 ARG 138 HD2 -0.81 -0.03 -0.04 -0.04 3.22 2.29 3hy8A1 ARG 138 HD3 -3.10 -0.03 -0.03 -0.04 3.22 0.02 3hy8A1 GLN 139 H 0.58 0.62 0.36 -0.55 8.47 9.48 3hy8A1 GLN 139 HA 0.05 0.35 1.04 -0.75 4.36 5.05 3hy8A1 GLN 139 HB2 -0.14 -0.03 -0.14 -0.04 2.15 1.80 3hy8A1 GLN 139 HB3 0.04 -0.06 0.06 -0.04 2.02 2.01 3hy8A1 GLN 139 HG2 -0.11 0.00 -0.24 -0.04 2.40 2.01 3hy8A1 GLN 139 HG3 -0.20 0.03 -0.01 -0.04 2.39 2.16 3hy8A1 GLN 139 HE21 -0.43 -0.00 -0.10 -0.04 6.97 6.39 3hy8A1 GLN 139 HE22 -0.29 -0.00 -0.11 -0.04 7.69 7.24 3hy8A1 VAL 140 H -0.05 0.68 0.41 -0.55 8.24 8.73 3hy8A1 VAL 140 HA -0.05 0.40 1.14 -0.75 4.13 4.87 3hy8A1 VAL 140 HB -0.03 -0.06 0.13 -0.04 2.12 2.11 3hy8A1 VAL 140 HG13 -0.19 0.00 -0.14 -0.04 0.97 0.61 3hy8A1 VAL 140 HG23 0.40 -0.01 -0.11 -0.04 0.95 1.19 3hy8A1 ARG 141 H -0.16 0.49 0.37 -0.55 8.46 8.61 3hy8A1 ARG 141 HA -0.08 0.42 1.18 -0.75 4.34 5.11 3hy8A1 ARG 141 HB2 -0.00 -0.09 0.13 -0.04 1.90 1.90 3hy8A1 ARG 141 HB3 -0.04 0.05 0.04 -0.04 1.80 1.81 3hy8A1 ARG 141 HG2 -0.11 0.05 -0.04 -0.04 1.67 1.53 3hy8A1 ARG 141 HG3 -0.08 -0.10 -0.42 -0.04 1.67 1.03 3hy8A1 ARG 141 HD2 -0.18 -0.00 -0.12 -0.04 3.22 2.88 3hy8A1 ARG 141 HD3 -0.01 -0.02 -0.13 -0.04 3.22 3.02 3hy8A1 VAL 142 H -0.13 0.57 0.39 -0.55 8.24 8.52 3hy8A1 VAL 142 HA -0.16 0.30 1.13 -0.75 4.13 4.65 3hy8A1 VAL 142 HB -0.33 -0.06 0.09 -0.04 2.12 1.77 3hy8A1 VAL 142 HG13 -0.41 -0.00 -0.19 -0.04 0.97 0.33 3hy8A1 VAL 142 HG23 -0.67 -0.00 -0.22 -0.04 0.95 0.01 3hy8A1 GLU 143 H -0.01 0.71 0.44 -0.55 8.60 9.19 3hy8A1 GLU 143 HA -0.01 0.26 1.15 -0.75 4.29 4.94 3hy8A1 GLU 143 HB2 0.04 -0.06 0.20 -0.04 2.09 2.24 3hy8A1 GLU 143 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 3hy8A1 GLU 143 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 3hy8A1 GLU 143 HG3 -0.00 -0.07 -0.24 -0.04 2.34 1.99 3hy8A1 GLY 144 H 0.07 0.59 0.33 -0.55 8.43 8.88 3hy8A1 GLY 144 HA2 0.13 0.04 0.54 -0.51 4.01 4.21 3hy8A1 GLY 144 HA3 0.12 0.23 0.42 -0.51 4.01 4.27 3hy8A1 PRO 145 HA 0.11 0.22 0.84 -0.51 4.44 5.10 3hy8A1 PRO 145 HB2 0.01 0.09 0.11 -0.04 2.28 2.44 3hy8A1 PRO 145 HB3 0.28 -0.02 0.19 -0.04 2.02 2.43 3hy8A1 PRO 145 HG2 0.17 -0.01 0.19 -0.04 2.03 2.34 3hy8A1 PRO 145 HG3 0.16 0.02 0.14 -0.04 2.03 2.30 3hy8A1 PRO 145 HD2 0.24 0.40 0.42 -0.04 3.68 4.70 3hy8A1 PRO 145 HD3 0.21 0.07 0.28 -0.04 3.65 4.17 3hy8A1 VAL 146 H -0.11 0.74 0.31 -0.55 8.24 8.63 3hy8A1 VAL 146 HA 0.08 0.22 0.84 -0.75 4.13 4.51 3hy8A1 VAL 146 HB -0.04 0.02 -0.06 -0.04 2.12 2.00 3hy8A1 VAL 146 HG13 0.10 -0.04 -0.31 -0.04 0.97 0.67 3hy8A1 VAL 146 HG23 0.08 -0.01 -0.22 -0.04 0.95 0.76 3hy8A1 LYS 147 H 0.03 0.39 0.21 -0.55 8.42 8.50 3hy8A1 LYS 147 HA -0.05 0.13 0.90 -0.75 4.32 4.55 3hy8A1 LYS 147 HB2 -0.02 0.04 -0.09 -0.04 1.87 1.76 3hy8A1 LYS 147 HB3 -0.04 -0.03 0.10 -0.04 1.79 1.78 3hy8A1 LYS 147 HG2 -0.08 0.07 -0.01 -0.04 1.46 1.40 3hy8A1 LYS 147 HG3 -0.07 0.01 0.05 -0.04 1.46 1.42 3hy8A1 LYS 147 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 3hy8A1 LYS 147 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.52 3hy8A1 LYS 147 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 3hy8A1 LYS 147 HE3 -0.06 0.05 -0.04 -0.04 2.99 2.90 3hy8A1 LYS 148 H -0.15 0.14 0.10 -0.55 8.42 7.95 3hy8A1 LYS 148 HA -0.67 0.05 0.53 -0.75 4.32 3.47 3hy8A1 LYS 148 HB2 -0.57 -0.01 0.10 -0.04 1.87 1.35 3hy8A1 LYS 148 HB3 -0.33 -0.03 0.08 -0.04 1.79 1.46 3hy8A1 LYS 148 HG2 -0.36 0.20 -0.04 -0.04 1.46 1.22 3hy8A1 LYS 148 HG3 -0.98 0.02 0.12 -0.04 1.46 0.57 3hy8A1 LYS 148 HD2 -0.50 -0.02 -0.01 -0.04 1.69 1.11 3hy8A1 LYS 148 HD3 -1.27 -0.02 -0.01 -0.04 1.68 0.34 3hy8A1 LYS 148 HE2 -1.64 -0.03 -0.05 -0.04 2.99 1.23 3hy8A1 LYS 148 HE3 -0.61 0.02 -0.01 -0.04 2.99 2.34 3hy8A1 LEU 149 H -0.34 0.83 0.40 -0.55 8.37 8.71 3hy8A1 LEU 149 HA -0.10 0.17 0.56 -0.75 4.35 4.23 3hy8A1 LEU 149 HB2 -0.13 -0.09 0.00 -0.04 1.64 1.38 3hy8A1 LEU 149 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.51 3hy8A1 LEU 149 HG -0.33 -0.02 -0.52 -0.04 1.64 0.73 3hy8A1 LEU 149 HD13 -0.19 -0.01 -0.16 -0.04 0.93 0.52 3hy8A1 LEU 149 HD23 -0.09 0.02 -0.18 -0.04 0.89 0.60 3hy8A1 PRO 150 HA 0.00 0.11 0.52 -0.51 4.44 4.56 3hy8A1 PRO 150 HB2 0.04 -0.21 0.18 -0.04 2.28 2.24 3hy8A1 PRO 150 HB3 0.01 0.08 0.12 -0.04 2.02 2.20 3hy8A1 PRO 150 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 3hy8A1 PRO 150 HG3 -0.01 0.14 0.07 -0.04 2.03 2.19 3hy8A1 PRO 150 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 3hy8A1 PRO 150 HD3 -0.03 0.25 0.21 -0.04 3.65 4.03 3hy8A1 GLU 151 H 0.04 0.24 0.22 -0.55 8.60 8.56 3hy8A1 GLU 151 HA 0.11 0.11 0.34 -0.75 4.29 4.10 3hy8A1 GLU 151 HB2 0.06 0.06 0.19 -0.04 2.09 2.36 3hy8A1 GLU 151 HB3 0.05 -0.03 0.06 -0.04 1.99 2.02 3hy8A1 GLU 151 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.30 3hy8A1 GLU 151 HG3 0.07 0.09 0.14 -0.04 2.34 2.60 3hy8A1 GLU 152 H 0.05 0.01 -0.56 -0.55 8.60 7.55 3hy8A1 GLU 152 HA 0.06 0.12 0.48 -0.75 4.29 4.19 3hy8A1 GLU 152 HB2 0.05 0.05 -0.04 -0.04 2.09 2.11 3hy8A1 GLU 152 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 3hy8A1 GLU 152 HG2 0.05 -0.16 -0.04 -0.04 2.34 2.15 3hy8A1 GLU 152 HG3 0.04 0.06 0.00 -0.04 2.34 2.41 3hy8A1 GLU 153 H 0.09 0.23 0.01 -0.55 8.60 8.37 3hy8A1 GLU 153 HA 0.12 0.05 0.41 -0.75 4.29 4.11 3hy8A1 GLU 153 HB2 0.09 -0.03 0.10 -0.04 2.09 2.21 3hy8A1 GLU 153 HB3 0.12 0.10 0.11 -0.04 1.99 2.28 3hy8A1 GLU 153 HG2 0.24 0.02 -0.29 -0.04 2.34 2.27 3hy8A1 GLU 153 HG3 0.15 -0.02 -0.01 -0.04 2.34 2.42 3hy8A1 ALA 154 H 0.20 0.44 -0.25 -0.55 8.40 8.25 3hy8A1 ALA 154 HA 0.56 0.03 0.28 -0.75 4.34 4.45 3hy8A1 ALA 154 HB3 0.37 0.04 -0.01 -0.04 1.41 1.77 3hy8A1 GLU 155 H 0.13 0.43 -0.33 -0.55 8.60 8.28 3hy8A1 GLU 155 HA -0.11 0.00 0.37 -0.75 4.29 3.79 3hy8A1 GLU 155 HB2 0.05 0.27 0.28 -0.04 2.09 2.65 3hy8A1 GLU 155 HB3 0.07 0.04 0.11 -0.04 1.99 2.17 3hy8A1 GLU 155 HG2 0.10 -0.03 -0.00 -0.04 2.34 2.37 3hy8A1 GLU 155 HG3 -0.11 -0.03 0.09 -0.04 2.34 2.25 3hy8A1 CYS 156 H 0.11 0.51 -0.09 -0.55 8.50 8.48 3hy8A1 CYS 156 HA 0.10 0.00 0.36 -0.75 4.58 4.30 3hy8A1 CYS 156 HB2 0.09 0.01 0.11 -0.04 2.97 3.14 3hy8A1 CYS 156 HB3 0.12 0.07 0.12 -0.04 2.97 3.24 3hy8A1 TYR 157 H 0.20 0.66 -0.18 -0.55 8.29 8.42 3hy8A1 TYR 157 HA -0.03 0.00 0.37 -0.75 4.56 4.14 3hy8A1 TYR 157 HB2 0.00 -0.05 0.02 -0.04 3.06 2.99 3hy8A1 TYR 157 HB3 -0.13 0.08 0.09 -0.04 2.98 2.98 3hy8A1 TYR 157 HD2 -0.37 0.01 -0.11 -0.04 7.15 6.64 3hy8A1 TYR 157 HE2 -0.04 -0.02 -0.08 -0.04 6.85 6.67 3hy8A1 PHE 158 H 0.03 0.78 -0.09 -0.55 8.34 8.50 3hy8A1 PHE 158 HA -0.71 -0.04 0.36 -0.75 4.62 3.48 3hy8A1 PHE 158 HB2 -0.62 0.04 0.03 -0.04 3.15 2.56 3hy8A1 PHE 158 HB3 -0.66 0.08 0.19 -0.04 3.06 2.63 3hy8A1 PHE 158 HD2 -1.62 -0.00 -0.09 -0.04 7.28 5.53 3hy8A1 PHE 158 HE2 -0.65 0.12 -0.18 -0.04 7.38 6.63 3hy8A1 PHE 158 HZ -0.40 0.09 -0.13 -0.04 7.32 6.84 3hy8A1 HIS 159 H -0.24 0.56 -0.06 -0.55 8.41 8.13 3hy8A1 HIS 159 HA -0.31 0.02 0.37 -0.75 4.63 3.95 3hy8A1 HIS 159 HB2 -0.05 0.09 0.05 -0.04 3.26 3.31 3hy8A1 HIS 159 HB3 -0.08 -0.07 0.12 -0.04 3.20 3.13 3hy8A1 HIS 159 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3hy8A1 HIS 159 HE1 0.01 -0.09 -0.01 -0.04 7.75 7.61 3hy8A1 SER 160 H -0.28 0.31 -0.84 -0.55 8.46 7.10 3hy8A1 SER 160 HA -0.10 0.04 0.65 -0.75 4.49 4.33 3hy8A1 SER 160 HB2 -0.07 -0.13 0.08 -0.04 3.95 3.79 3hy8A1 SER 160 HB3 -0.09 0.08 0.07 -0.04 3.93 3.96 3hy8A1 ARG 161 H -0.49 0.46 -0.09 -0.55 8.46 7.80 3hy8A1 ARG 161 HA -0.24 0.02 0.44 -0.75 4.34 3.81 3hy8A1 ARG 161 HB2 -0.56 0.07 0.02 -0.04 1.90 1.38 3hy8A1 ARG 161 HB3 -0.29 -0.11 0.09 -0.04 1.80 1.46 3hy8A1 ARG 161 HG2 -0.80 0.23 0.15 -0.04 1.67 1.21 3hy8A1 ARG 161 HG3 -0.39 -0.10 -0.01 -0.04 1.67 1.13 3hy8A1 ARG 161 HD2 -0.56 -0.02 -0.15 -0.04 3.22 2.46 3hy8A1 ARG 161 HD3 -0.90 -0.05 -0.05 -0.04 3.22 2.18 3hy8A1 PRO 162 HA -0.11 0.13 0.53 -0.51 4.44 4.48 3hy8A1 PRO 162 HB2 -0.08 -0.15 0.10 -0.04 2.28 2.11 3hy8A1 PRO 162 HB3 -0.06 0.05 0.13 -0.04 2.02 2.10 3hy8A1 PRO 162 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 3hy8A1 PRO 162 HG3 -0.06 0.12 0.09 -0.04 2.03 2.14 3hy8A1 PRO 162 HD2 -0.11 0.03 0.21 -0.04 3.68 3.77 3hy8A1 PRO 162 HD3 -0.11 0.19 0.22 -0.04 3.65 3.92 3hy8A1 LYS 163 H -0.11 0.21 0.21 -0.55 8.42 8.18 3hy8A1 LYS 163 HA -0.18 0.14 0.37 -0.75 4.32 3.90 3hy8A1 LYS 163 HB2 -0.08 0.08 0.20 -0.04 1.87 2.03 3hy8A1 LYS 163 HB3 -0.06 -0.06 0.10 -0.04 1.79 1.73 3hy8A1 LYS 163 HG2 -0.05 -0.05 -0.08 -0.04 1.46 1.23 3hy8A1 LYS 163 HG3 -0.09 0.04 0.11 -0.04 1.46 1.48 3hy8A1 LYS 163 HD2 -0.04 0.00 0.08 -0.04 1.69 1.70 3hy8A1 LYS 163 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 3hy8A1 LYS 163 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.91 3hy8A1 LYS 163 HE3 0.00 0.15 0.12 -0.04 2.99 3.22 3hy8A1 SER 164 H -0.07 0.09 -0.27 -0.55 8.46 7.66 3hy8A1 SER 164 HA -0.05 0.07 0.39 -0.75 4.49 4.15 3hy8A1 SER 164 HB2 -0.03 0.03 -0.01 -0.04 3.95 3.90 3hy8A1 SER 164 HB3 -0.03 0.03 0.06 -0.04 3.93 3.95 3hy8A1 SER 165 H -0.12 0.54 -0.27 -0.55 8.46 8.06 3hy8A1 SER 165 HA -0.05 0.04 0.51 -0.75 4.49 4.23 3hy8A1 SER 165 HB2 -0.20 0.16 0.04 -0.04 3.95 3.91 3hy8A1 SER 165 HB3 -0.08 -0.02 0.03 -0.04 3.93 3.82 3hy8A1 GLN 166 H -0.29 0.39 -0.17 -0.55 8.47 7.85 3hy8A1 GLN 166 HA -0.63 0.06 0.39 -0.75 4.36 3.43 3hy8A1 GLN 166 HB2 -0.33 0.07 0.14 -0.04 2.15 1.98 3hy8A1 GLN 166 HB3 -0.53 0.01 -0.08 -0.04 2.02 1.38 3hy8A1 GLN 166 HG2 -1.64 0.07 -0.11 -0.04 2.40 0.68 3hy8A1 GLN 166 HG3 -0.60 -0.00 -0.24 -0.04 2.39 1.51 3hy8A1 GLN 166 HE21 -0.19 -0.03 -0.03 -0.04 6.97 6.67 3hy8A1 GLN 166 HE22 -0.30 0.16 -0.52 -0.04 7.69 6.99 3hy8A1 ILE 167 H -0.14 0.73 0.03 -0.55 8.25 8.32 3hy8A1 ILE 167 HA -0.07 0.06 0.36 -0.75 4.18 3.77 3hy8A1 ILE 167 HB -0.02 0.01 0.07 -0.04 1.89 1.91 3hy8A1 ILE 167 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.37 3hy8A1 ILE 167 HG13 -0.08 0.19 0.05 -0.04 1.21 1.32 3hy8A1 ILE 167 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 3hy8A1 ILE 167 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 3hy8A1 GLY 168 H -0.04 0.40 -0.46 -0.55 8.43 7.78 3hy8A1 GLY 168 HA2 0.02 -0.08 0.34 -0.51 4.01 3.79 3hy8A1 GLY 168 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 3hy8A1 ALA 169 H -0.00 0.43 -0.44 -0.55 8.40 7.85 3hy8A1 ALA 169 HA 0.15 0.01 0.54 -0.75 4.34 4.28 3hy8A1 ALA 169 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 3hy8A1 VAL 170 H 0.05 0.43 -0.33 -0.55 8.24 7.84 3hy8A1 VAL 170 HA 0.08 0.10 0.69 -0.75 4.13 4.26 3hy8A1 VAL 170 HB 0.06 0.06 0.12 -0.04 2.12 2.31 3hy8A1 VAL 170 HG13 0.11 -0.03 -0.09 -0.04 0.97 0.91 3hy8A1 VAL 170 HG23 -0.04 0.05 -0.04 -0.04 0.95 0.88 3hy8A1 VAL 171 H 0.07 0.41 0.01 -0.55 8.24 8.18 3hy8A1 VAL 171 HA 0.04 0.06 0.41 -0.75 4.13 3.89 3hy8A1 VAL 171 HB -0.06 -0.11 -0.01 -0.04 2.12 1.90 3hy8A1 VAL 171 HG13 0.03 0.06 -0.11 -0.04 0.97 0.91 3hy8A1 VAL 171 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3hy8A1 SER 172 H 0.08 0.38 -0.23 -0.55 8.46 8.14 3hy8A1 SER 172 HA 0.04 0.02 0.51 -0.75 4.49 4.30 3hy8A1 SER 172 HB2 0.07 -0.02 0.10 -0.04 3.95 4.06 3hy8A1 SER 172 HB3 0.11 0.16 0.24 -0.04 3.93 4.40 3hy8A1 HIS 173 H 0.01 0.30 0.04 -0.55 8.41 8.21 3hy8A1 HIS 173 HA 0.08 0.12 0.46 -0.75 4.63 4.54 3hy8A1 HIS 173 HB2 0.08 -0.06 0.18 -0.04 3.26 3.43 3hy8A1 HIS 173 HB3 0.07 -0.01 0.10 -0.04 3.20 3.31 3hy8A1 HIS 173 HD2 0.06 0.12 -0.42 -0.04 6.97 6.70 3hy8A1 HIS 173 HE1 0.06 -0.06 0.02 -0.04 7.75 7.73 3hy8A1 GLN 174 H 0.17 0.69 -0.15 -0.55 8.47 8.63 3hy8A1 GLN 174 HA 0.11 -0.07 0.24 -0.75 4.36 3.88 3hy8A1 GLN 174 HB2 0.14 0.14 0.13 -0.04 2.15 2.53 3hy8A1 GLN 174 HB3 0.12 -0.06 0.09 -0.04 2.02 2.13 3hy8A1 GLN 174 HG2 0.08 -0.05 -0.18 -0.04 2.40 2.21 3hy8A1 GLN 174 HG3 0.09 -0.02 0.05 -0.04 2.39 2.47 3hy8A1 GLN 174 HE21 0.11 0.03 0.05 -0.04 6.97 7.13 3hy8A1 GLN 174 HE22 0.10 0.01 0.04 -0.04 7.69 7.80 3hy8A1 SER 175 H 0.08 0.11 0.14 -0.55 8.46 8.23 3hy8A1 SER 175 HA 0.05 -0.03 0.35 -0.75 4.49 4.11 3hy8A1 SER 175 HB2 0.07 0.37 0.38 -0.04 3.95 4.72 3hy8A1 SER 175 HB3 0.05 -0.06 0.23 -0.04 3.93 4.10 3hy8A1 SER 176 H 0.09 0.34 -0.16 -0.55 8.46 8.20 3hy8A1 SER 176 HA 0.06 0.08 0.71 -0.75 4.49 4.58 3hy8A1 SER 176 HB2 0.09 -0.05 0.10 -0.04 3.95 4.05 3hy8A1 SER 176 HB3 0.13 0.06 0.06 -0.04 3.93 4.14 3hy8A1 VAL 177 H 0.03 0.08 0.16 -0.55 8.24 7.96 3hy8A1 VAL 177 HA 0.00 0.07 0.47 -0.75 4.13 3.92 3hy8A1 VAL 177 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 3hy8A1 VAL 177 HG13 -0.02 0.01 0.03 -0.04 0.97 0.95 3hy8A1 VAL 177 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 3hy8A1 ILE 178 H -0.04 0.22 0.20 -0.55 8.25 8.08 3hy8A1 ILE 178 HA -0.24 0.17 0.60 -0.75 4.18 3.96 3hy8A1 ILE 178 HB -0.22 -0.08 0.13 -0.04 1.89 1.68 3hy8A1 ILE 178 HG12 0.01 0.05 -0.09 -0.04 1.49 1.42 3hy8A1 ILE 178 HG13 -0.02 -0.05 -0.24 -0.04 1.21 0.86 3hy8A1 ILE 178 HG23 0.03 0.03 -0.30 -0.04 0.93 0.66 3hy8A1 ILE 178 HD13 0.09 0.01 -0.10 -0.04 0.88 0.84 3hy8A1 PRO 179 HA -0.08 0.16 0.68 -0.51 4.44 4.69 3hy8A1 PRO 179 HB2 -0.07 0.01 0.01 -0.04 2.28 2.19 3hy8A1 PRO 179 HB3 -0.14 0.06 0.10 -0.04 2.02 2.00 3hy8A1 PRO 179 HG2 -0.17 -0.14 0.20 -0.04 2.03 1.88 3hy8A1 PRO 179 HG3 -0.36 0.08 0.11 -0.04 2.03 1.81 3hy8A1 PRO 179 HD2 -0.85 0.12 0.26 -0.04 3.68 3.17 3hy8A1 PRO 179 HD3 -0.55 0.19 0.16 -0.04 3.65 3.41 3hy8A1 ASP 180 H -0.03 0.25 0.15 -0.55 8.40 8.23 3hy8A1 ASP 180 HA 0.01 0.20 0.42 -0.75 4.63 4.50 3hy8A1 ASP 180 HB2 0.02 -0.08 0.19 -0.04 2.71 2.80 3hy8A1 ASP 180 HB3 0.00 0.30 0.02 -0.04 2.70 2.99 3hy8A1 ARG 181 H 0.03 0.24 0.15 -0.55 8.46 8.33 3hy8A1 ARG 181 HA 0.05 0.14 0.43 -0.75 4.34 4.20 3hy8A1 ARG 181 HB2 0.03 0.04 0.05 -0.04 1.90 1.98 3hy8A1 ARG 181 HB3 0.03 0.07 0.11 -0.04 1.80 1.97 3hy8A1 ARG 181 HG2 0.02 0.04 0.11 -0.04 1.67 1.81 3hy8A1 ARG 181 HG3 0.02 -0.10 0.10 -0.04 1.67 1.66 3hy8A1 ARG 181 HD2 0.02 0.03 0.02 -0.04 3.22 3.24 3hy8A1 ARG 181 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 3hy8A1 GLU 182 H 0.05 0.08 -0.26 -0.55 8.60 7.93 3hy8A1 GLU 182 HA 0.03 0.13 0.54 -0.75 4.29 4.23 3hy8A1 GLU 182 HB2 0.05 -0.02 0.07 -0.04 2.09 2.14 3hy8A1 GLU 182 HB3 0.04 0.06 -0.08 -0.04 1.99 1.98 3hy8A1 GLU 182 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.30 3hy8A1 GLU 182 HG3 0.02 0.06 0.00 -0.04 2.34 2.38 3hy8A1 TYR 183 H 0.16 0.13 -0.14 -0.55 8.29 7.89 3hy8A1 TYR 183 HA -0.01 0.06 0.36 -0.75 4.56 4.22 3hy8A1 TYR 183 HB2 -0.00 -0.06 0.17 -0.04 3.06 3.12 3hy8A1 TYR 183 HB3 -0.01 0.13 0.13 -0.04 2.98 3.19 3hy8A1 TYR 183 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 3hy8A1 TYR 183 HE2 -0.04 0.05 0.02 -0.04 6.85 6.83 3hy8A1 LEU 184 H 0.12 0.17 -0.52 -0.55 8.37 7.60 3hy8A1 LEU 184 HA -0.09 0.08 0.51 -0.75 4.35 4.09 3hy8A1 LEU 184 HB2 0.05 0.14 0.09 -0.04 1.64 1.88 3hy8A1 LEU 184 HB3 0.02 0.01 -0.06 -0.04 1.64 1.57 3hy8A1 LEU 184 HG 0.14 -0.03 -0.03 -0.04 1.64 1.68 3hy8A1 LEU 184 HD13 0.06 0.01 -0.03 -0.04 0.93 0.92 3hy8A1 LEU 184 HD23 0.03 0.01 -0.09 -0.04 0.89 0.79 3hy8A1 ARG 185 H 0.02 0.30 0.05 -0.55 8.46 8.27 3hy8A1 ARG 185 HA -0.00 0.02 0.40 -0.75 4.34 4.01 3hy8A1 ARG 185 HB2 0.01 0.04 0.20 -0.04 1.90 2.11 3hy8A1 ARG 185 HB3 0.01 0.02 0.13 -0.04 1.80 1.92 3hy8A1 ARG 185 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.60 3hy8A1 ARG 185 HG3 0.00 -0.01 0.10 -0.04 1.67 1.72 3hy8A1 ARG 185 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 3hy8A1 ARG 185 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 3hy8A1 LYS 186 H -0.03 0.59 -0.38 -0.55 8.42 8.05 3hy8A1 LYS 186 HA -0.03 0.04 0.42 -0.75 4.32 3.99 3hy8A1 LYS 186 HB2 -0.10 0.13 0.13 -0.04 1.87 1.98 3hy8A1 LYS 186 HB3 -0.05 -0.02 -0.02 -0.04 1.79 1.65 3hy8A1 LYS 186 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 3hy8A1 LYS 186 HG3 0.01 0.08 -0.25 -0.04 1.46 1.25 3hy8A1 LYS 186 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 3hy8A1 LYS 186 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 3hy8A1 LYS 186 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 3hy8A1 LYS 186 HE3 0.03 -0.04 -0.10 -0.04 2.99 2.84 3hy8A1 LYS 187 H -0.18 0.54 0.11 -0.55 8.42 8.33 3hy8A1 LYS 187 HA -0.11 -0.00 0.41 -0.75 4.32 3.87 3hy8A1 LYS 187 HB2 -0.18 0.01 0.20 -0.04 1.87 1.86 3hy8A1 LYS 187 HB3 -0.13 -0.00 0.05 -0.04 1.79 1.67 3hy8A1 LYS 187 HG2 -0.60 0.28 0.21 -0.04 1.46 1.30 3hy8A1 LYS 187 HG3 -0.52 0.02 0.07 -0.04 1.46 0.99 3hy8A1 LYS 187 HD2 -0.17 0.02 0.05 -0.04 1.69 1.55 3hy8A1 LYS 187 HD3 -0.19 -0.07 0.05 -0.04 1.68 1.43 3hy8A1 LYS 187 HE2 -0.14 -0.02 0.02 -0.04 2.99 2.82 3hy8A1 LYS 187 HE3 -0.42 -0.03 0.05 -0.04 2.99 2.55 3hy8A1 ASN 188 H -0.06 0.68 -0.13 -0.55 8.53 8.48 3hy8A1 ASN 188 HA 0.00 -0.02 0.29 -0.75 4.76 4.28 3hy8A1 ASN 188 HB2 -0.01 0.18 0.08 -0.04 2.88 3.08 3hy8A1 ASN 188 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 3hy8A1 ASN 188 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 3hy8A1 ASN 188 HD22 0.00 0.03 -0.15 -0.04 7.74 7.58 3hy8A1 GLU 189 H -0.02 0.44 -0.27 -0.55 8.60 8.20 3hy8A1 GLU 189 HA -0.00 -0.03 0.42 -0.75 4.29 3.92 3hy8A1 GLU 189 HB2 -0.02 0.27 0.30 -0.04 2.09 2.60 3hy8A1 GLU 189 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.98 3hy8A1 GLU 189 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 3hy8A1 GLU 189 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 3hy8A1 GLU 190 H -0.03 0.63 -0.00 -0.55 8.60 8.65 3hy8A1 GLU 190 HA -0.03 -0.02 0.43 -0.75 4.29 3.91 3hy8A1 GLU 190 HB2 -0.04 0.10 0.18 -0.04 2.09 2.29 3hy8A1 GLU 190 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.90 3hy8A1 GLU 190 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.24 3hy8A1 GLU 190 HG3 -0.04 0.29 0.07 -0.04 2.34 2.63 3hy8A1 LEU 191 H 0.00 0.69 -0.06 -0.55 8.37 8.47 3hy8A1 LEU 191 HA -0.05 0.01 0.40 -0.75 4.35 3.96 3hy8A1 LEU 191 HB2 0.09 0.11 0.06 -0.04 1.64 1.85 3hy8A1 LEU 191 HB3 0.30 -0.04 0.01 -0.04 1.64 1.87 3hy8A1 LEU 191 HG 0.04 0.03 -0.00 -0.04 1.64 1.67 3hy8A1 LEU 191 HD13 0.14 -0.00 -0.11 -0.04 0.93 0.92 3hy8A1 LEU 191 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 3hy8A1 GLU 192 H 0.03 0.41 -0.46 -0.55 8.60 8.03 3hy8A1 GLU 192 HA 0.08 0.00 0.39 -0.75 4.29 4.01 3hy8A1 GLU 192 HB2 0.01 0.27 0.25 -0.04 2.09 2.57 3hy8A1 GLU 192 HB3 0.02 -0.09 -0.01 -0.04 1.99 1.86 3hy8A1 GLU 192 HG2 0.03 -0.10 -0.01 -0.04 2.34 2.21 3hy8A1 GLU 192 HG3 0.02 0.49 0.08 -0.04 2.34 2.89 3hy8A1 GLN 193 H -0.01 0.42 0.02 -0.55 8.47 8.35 3hy8A1 GLN 193 HA -0.01 -0.00 0.37 -0.75 4.36 3.96 3hy8A1 GLN 193 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.12 3hy8A1 GLN 193 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 3hy8A1 GLN 193 HG2 -0.04 0.27 0.22 -0.04 2.40 2.81 3hy8A1 GLN 193 HG3 -0.05 0.00 -0.12 -0.04 2.39 2.18 3hy8A1 GLN 193 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.84 3hy8A1 GLN 193 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.60 3hy8A1 LEU 194 H -0.08 0.36 -0.38 -0.55 8.37 7.72 3hy8A1 LEU 194 HA -0.15 -0.00 0.40 -0.75 4.35 3.85 3hy8A1 LEU 194 HB2 -0.20 -0.02 0.07 -0.04 1.64 1.46 3hy8A1 LEU 194 HB3 -0.36 0.08 0.18 -0.04 1.64 1.49 3hy8A1 LEU 194 HG -0.91 0.05 -0.26 -0.04 1.64 0.48 3hy8A1 LEU 194 HD13 -0.20 -0.01 0.01 -0.04 0.93 0.68 3hy8A1 LEU 194 HD23 -0.38 -0.02 -0.03 -0.04 0.89 0.41 3hy8A1 TYR 195 H -0.08 0.64 -0.06 -0.55 8.29 8.23 3hy8A1 TYR 195 HA -0.01 0.09 0.43 -0.75 4.56 4.32 3hy8A1 TYR 195 HB2 -0.01 0.04 0.05 -0.04 3.06 3.10 3hy8A1 TYR 195 HB3 -0.01 -0.05 -0.01 -0.04 2.98 2.87 3hy8A1 TYR 195 HD2 -0.00 0.09 -0.10 -0.04 7.15 7.10 3hy8A1 TYR 195 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 3hy8A1 GLN 196 H 0.00 0.27 -0.89 -0.55 8.47 7.31 3hy8A1 GLN 196 HA 0.03 -0.09 0.42 -0.75 4.36 3.97 3hy8A1 GLN 196 HB2 -0.00 0.09 0.14 -0.04 2.15 2.34 3hy8A1 GLN 196 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 3hy8A1 GLN 196 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.32 3hy8A1 GLN 196 HG3 -0.00 -0.04 -0.03 -0.04 2.39 2.28 3hy8A1 GLN 196 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 3hy8A1 GLN 196 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 3hy8A1 ASP 197 H 0.01 0.04 0.20 -0.55 8.40 8.10 3hy8A1 ASP 197 HA 0.00 -0.05 0.35 -0.75 4.63 4.18 3hy8A1 ASP 197 HB2 0.00 0.17 -0.08 -0.04 2.71 2.76 3hy8A1 ASP 197 HB3 -0.00 -0.04 0.19 -0.04 2.70 2.80 3hy8A1 GLN 198 H 0.04 0.38 -0.16 -0.55 8.47 8.19 3hy8A1 GLN 198 HA 0.03 0.05 0.64 -0.75 4.36 4.32 3hy8A1 GLN 198 HB2 0.13 -0.01 -0.24 -0.04 2.15 1.99 3hy8A1 GLN 198 HB3 0.17 -0.04 -0.05 -0.04 2.02 2.06 3hy8A1 GLN 198 HG2 0.03 -0.11 0.10 -0.04 2.40 2.37 3hy8A1 GLN 198 HG3 0.02 0.24 -0.32 -0.04 2.39 2.29 3hy8A1 GLN 198 HE21 -0.04 -0.11 0.04 -0.04 6.97 6.81 3hy8A1 GLN 198 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 3hy8A1 GLU 199 H 0.03 0.13 0.11 -0.55 8.60 8.32 3hy8A1 GLU 199 HA -0.06 0.12 0.77 -0.75 4.29 4.36 3hy8A1 GLU 199 HB2 -0.11 -0.02 0.03 -0.04 2.09 1.96 3hy8A1 GLU 199 HB3 -0.06 -0.03 0.08 -0.04 1.99 1.94 3hy8A1 GLU 199 HG2 -0.16 0.15 -0.30 -0.04 2.34 1.98 3hy8A1 GLU 199 HG3 -0.43 0.00 -0.02 -0.04 2.34 1.85 3hy8A1 VAL 200 H -0.08 0.14 0.12 -0.55 8.24 7.87 3hy8A1 VAL 200 HA -0.61 0.13 0.48 -0.75 4.13 3.38 3hy8A1 VAL 200 HB -0.07 -0.04 0.05 -0.04 2.12 2.01 3hy8A1 VAL 200 HG13 -0.31 0.03 -0.29 -0.04 0.97 0.36 3hy8A1 VAL 200 HG23 -0.35 0.00 -0.00 -0.04 0.95 0.56 3hy8A1 PRO 201 HA 0.07 0.00 0.42 -0.51 4.44 4.43 3hy8A1 PRO 201 HB2 -0.03 -0.02 -0.06 -0.04 2.28 2.13 3hy8A1 PRO 201 HB3 -0.00 -0.00 0.02 -0.04 2.02 1.99 3hy8A1 PRO 201 HG2 0.10 -0.01 0.05 -0.04 2.03 2.13 3hy8A1 PRO 201 HG3 0.06 0.06 0.03 -0.04 2.03 2.13 3hy8A1 PRO 201 HD2 -0.12 0.03 0.17 -0.04 3.68 3.72 3hy8A1 PRO 201 HD3 -0.04 0.38 0.38 -0.04 3.65 4.32 3hy8A1 LYS 202 H -0.22 0.07 0.11 -0.55 8.42 7.82 3hy8A1 LYS 202 HA -1.68 0.13 0.44 -0.75 4.32 2.47 3hy8A1 LYS 202 HB2 -0.96 -0.01 0.08 -0.04 1.87 0.94 3hy8A1 LYS 202 HB3 -0.37 -0.08 0.13 -0.04 1.79 1.43 3hy8A1 LYS 202 HG2 -0.33 0.27 -0.27 -0.04 1.46 1.09 3hy8A1 LYS 202 HG3 -1.15 -0.04 -0.07 -0.04 1.46 0.15 3hy8A1 LYS 202 HD2 0.30 0.03 -0.16 -0.04 1.69 1.82 3hy8A1 LYS 202 HD3 -0.13 -0.11 -0.23 -0.04 1.68 1.18 3hy8A1 LYS 202 HE2 0.06 -0.02 0.09 -0.04 2.99 3.08 3hy8A1 LYS 202 HE3 -0.08 -0.09 0.01 -0.04 2.99 2.79 3hy8A1 PRO 203 HA -0.10 0.00 0.36 -0.51 4.44 4.19 3hy8A1 PRO 203 HB2 0.04 -0.10 -0.01 -0.04 2.28 2.17 3hy8A1 PRO 203 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 3hy8A1 PRO 203 HG2 -0.08 0.15 -0.12 -0.04 2.03 1.94 3hy8A1 PRO 203 HG3 -0.10 0.07 0.01 -0.04 2.03 1.97 3hy8A1 PRO 203 HD2 -0.83 0.03 0.12 -0.04 3.68 2.96 3hy8A1 PRO 203 HD3 -0.66 0.32 0.22 -0.04 3.65 3.50 3hy8A1 LYS 204 H -0.03 0.12 0.18 -0.55 8.42 8.13 3hy8A1 LYS 204 HA -0.01 0.14 0.43 -0.75 4.32 4.13 3hy8A1 LYS 204 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 3hy8A1 LYS 204 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 3hy8A1 LYS 204 HG2 -0.00 0.04 0.08 -0.04 1.46 1.53 3hy8A1 LYS 204 HG3 -0.01 -0.00 0.13 -0.04 1.46 1.53 3hy8A1 LYS 204 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 3hy8A1 LYS 204 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 3hy8A1 LYS 204 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 3hy8A1 LYS 204 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 3hy8A1 SER 205 H 0.01 0.06 -0.17 -0.55 8.46 7.82 3hy8A1 SER 205 HA 0.10 0.14 0.42 -0.75 4.49 4.40 3hy8A1 SER 205 HB2 0.08 -0.15 0.12 -0.04 3.95 3.96 3hy8A1 SER 205 HB3 0.06 0.04 0.04 -0.04 3.93 4.02 3hy8A1 TRP 206 H 0.01 0.59 -0.78 -0.55 7.97 7.25 3hy8A1 TRP 206 HA -0.37 0.05 1.05 -0.75 4.62 4.60 3hy8A1 TRP 206 HB2 -0.18 -0.08 -0.02 -0.04 3.23 2.91 3hy8A1 TRP 206 HB3 -0.31 0.13 0.04 -0.04 3.23 3.05 3hy8A1 TRP 206 HD1 0.02 -0.00 -0.04 -0.04 7.22 7.15 3hy8A1 TRP 206 HE1 0.14 -0.03 -0.09 -0.04 10.20 10.18 3hy8A1 TRP 206 HE3 -0.13 -0.00 -0.53 -0.04 7.59 6.89 3hy8A1 TRP 206 HZ2 0.20 -0.02 -0.10 -0.04 7.44 7.48 3hy8A1 TRP 206 HZ3 0.10 -0.05 -0.13 -0.04 7.13 7.01 3hy8A1 TRP 206 HH2 -0.12 -0.02 -0.13 -0.04 7.19 6.88 3hy8A1 GLY 207 H -1.32 0.56 0.34 -0.55 8.43 7.46 3hy8A1 GLY 207 HA2 -0.11 0.09 0.50 -0.51 4.01 3.98 3hy8A1 GLY 207 HA3 -0.56 0.02 0.36 -0.51 4.01 3.32 3hy8A1 GLY 208 H -0.03 0.22 0.22 -0.55 8.43 8.29 3hy8A1 GLY 208 HA2 -0.48 0.13 0.98 -0.51 4.01 4.13 3hy8A1 GLY 208 HA3 -1.14 0.07 0.35 -0.51 4.01 2.77 3hy8A1 TYR 209 H -0.80 0.66 0.39 -0.55 8.29 7.98 3hy8A1 TYR 209 HA -0.36 0.19 0.86 -0.75 4.56 4.50 3hy8A1 TYR 209 HB2 -1.32 0.00 -0.11 -0.04 3.06 1.59 3hy8A1 TYR 209 HB3 -0.35 -0.02 -0.13 -0.04 2.98 2.43 3hy8A1 TYR 209 HD2 -0.25 -0.01 -0.31 -0.04 7.15 6.54 3hy8A1 TYR 209 HE2 0.01 0.00 -0.25 -0.04 6.85 6.57 3hy8A1 VAL 210 H -0.07 0.33 0.11 -0.55 8.24 8.06 3hy8A1 VAL 210 HA -0.04 0.35 0.77 -0.75 4.13 4.46 3hy8A1 VAL 210 HB -0.07 -0.04 -0.26 -0.04 2.12 1.71 3hy8A1 VAL 210 HG13 -0.02 0.05 -0.01 -0.04 0.97 0.95 3hy8A1 VAL 210 HG23 0.09 -0.01 -0.56 -0.04 0.95 0.43 3hy8A1 LEU 211 H 0.26 0.59 0.21 -0.55 8.37 8.88 3hy8A1 LEU 211 HA 0.17 0.19 0.51 -0.75 4.35 4.47 3hy8A1 LEU 211 HB2 0.29 0.00 -0.04 -0.04 1.64 1.85 3hy8A1 LEU 211 HB3 0.23 -0.14 0.05 -0.04 1.64 1.74 3hy8A1 LEU 211 HG -0.01 -0.05 -0.28 -0.04 1.64 1.26 3hy8A1 LEU 211 HD13 0.08 -0.02 -0.57 -0.04 0.93 0.37 3hy8A1 LEU 211 HD23 0.08 0.05 -0.25 -0.04 0.89 0.73 3hy8A1 TYR 212 H 0.23 0.59 0.14 -0.55 8.29 8.70 3hy8A1 TYR 212 HA 0.14 0.22 0.90 -0.75 4.56 5.07 3hy8A1 TYR 212 HB2 0.06 0.04 0.07 -0.04 3.06 3.19 3hy8A1 TYR 212 HB3 0.06 -0.01 0.23 -0.04 2.98 3.22 3hy8A1 TYR 212 HD2 0.05 0.14 -0.02 -0.04 7.15 7.28 3hy8A1 TYR 212 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.80 3hy8A1 PRO 213 HA 0.05 0.01 0.28 -0.51 4.44 4.27 3hy8A1 PRO 213 HB2 0.23 0.00 0.11 -0.04 2.28 2.59 3hy8A1 PRO 213 HB3 0.22 -0.03 -0.04 -0.04 2.02 2.12 3hy8A1 PRO 213 HG2 0.27 0.00 0.00 -0.04 2.03 2.26 3hy8A1 PRO 213 HG3 0.32 -0.00 -0.04 -0.04 2.03 2.26 3hy8A1 PRO 213 HD2 -0.36 0.17 0.08 -0.04 3.68 3.53 3hy8A1 PRO 213 HD3 0.15 0.35 0.29 -0.04 3.65 4.40 3hy8A1 GLN 214 H 0.08 0.64 0.63 -0.55 8.47 9.28 3hy8A1 GLN 214 HA -0.05 0.09 0.87 -0.75 4.36 4.52 3hy8A1 GLN 214 HB2 0.08 0.08 0.19 -0.04 2.15 2.46 3hy8A1 GLN 214 HB3 0.05 -0.06 0.13 -0.04 2.02 2.10 3hy8A1 GLN 214 HG2 0.16 0.19 0.16 -0.04 2.40 2.87 3hy8A1 GLN 214 HG3 0.13 -0.07 0.17 -0.04 2.39 2.58 3hy8A1 GLN 214 HE21 0.06 -0.02 0.05 -0.04 6.97 7.02 3hy8A1 GLN 214 HE22 0.11 -0.01 0.07 -0.04 7.69 7.82 3hy8A1 VAL 215 H 0.14 0.40 0.33 -0.55 8.24 8.57 3hy8A1 VAL 215 HA 0.34 0.34 0.97 -0.75 4.13 5.03 3hy8A1 VAL 215 HB 0.08 -0.11 0.15 -0.04 2.12 2.19 3hy8A1 VAL 215 HG13 0.11 0.01 -0.16 -0.04 0.97 0.89 3hy8A1 VAL 215 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 3hy8A1 MET 216 H 0.22 0.62 0.31 -0.55 8.47 9.08 3hy8A1 MET 216 HA -0.10 0.42 1.26 -0.75 4.52 5.34 3hy8A1 MET 216 HB2 -0.26 -0.08 0.11 -0.04 2.15 1.88 3hy8A1 MET 216 HB3 -0.33 0.03 0.02 -0.04 2.03 1.71 3hy8A1 MET 216 HG2 -0.17 0.05 -0.01 -0.04 2.63 2.47 3hy8A1 MET 216 HG3 0.07 -0.06 -0.38 -0.04 2.56 2.16 3hy8A1 MET 216 HE3 -0.14 0.01 -0.14 -0.04 2.10 1.79 3hy8A1 GLU 217 H -0.16 0.67 0.44 -0.55 8.60 9.01 3hy8A1 GLU 217 HA 0.17 0.30 1.29 -0.75 4.29 5.30 3hy8A1 GLU 217 HB2 0.15 -0.09 0.10 -0.04 2.09 2.20 3hy8A1 GLU 217 HB3 0.58 0.05 -0.03 -0.04 1.99 2.55 3hy8A1 GLU 217 HG2 0.21 0.02 -0.13 -0.04 2.34 2.40 3hy8A1 GLU 217 HG3 0.13 -0.04 -0.27 -0.04 2.34 2.11 3hy8A1 PHE 218 H 0.45 0.75 0.39 -0.55 8.34 9.38 3hy8A1 PHE 218 HA 0.22 0.26 1.17 -0.75 4.62 5.51 3hy8A1 PHE 218 HB2 -0.00 -0.08 0.17 -0.04 3.15 3.20 3hy8A1 PHE 218 HB3 -0.42 0.04 -0.02 -0.04 3.06 2.62 3hy8A1 PHE 218 HD2 -0.58 0.07 -0.07 -0.04 7.28 6.65 3hy8A1 PHE 218 HE2 -0.41 -0.04 -0.15 -0.04 7.38 6.74 3hy8A1 PHE 218 HZ -0.29 0.16 -0.01 -0.04 7.32 7.14 3hy8A1 TRP 219 H 0.67 0.69 0.38 -0.55 7.97 9.17 3hy8A1 TRP 219 HA 0.26 0.32 1.03 -0.75 4.62 5.47 3hy8A1 TRP 219 HB2 -0.16 -0.04 -0.07 -0.04 3.23 2.91 3hy8A1 TRP 219 HB3 0.03 -0.09 0.16 -0.04 3.23 3.29 3hy8A1 TRP 219 HD1 -0.95 0.01 -0.10 -0.04 7.22 6.14 3hy8A1 TRP 219 HE1 -0.24 -0.00 -0.07 -0.04 10.20 9.84 3hy8A1 TRP 219 HE3 0.01 -0.06 -0.27 -0.04 7.59 7.22 3hy8A1 TRP 219 HZ2 -0.60 0.00 -0.03 -0.04 7.44 6.77 3hy8A1 TRP 219 HZ3 -0.08 0.09 -0.05 -0.04 7.13 7.05 3hy8A1 TRP 219 HH2 -0.46 -0.00 -0.01 -0.04 7.19 6.67 3hy8A1 GLN 220 H -0.33 0.67 0.22 -0.55 8.47 8.48 3hy8A1 GLN 220 HA 0.05 0.23 0.97 -0.75 4.36 4.85 3hy8A1 GLN 220 HB2 0.38 -0.00 -0.07 -0.04 2.15 2.42 3hy8A1 GLN 220 HB3 0.11 -0.09 0.14 -0.04 2.02 2.13 3hy8A1 GLN 220 HG2 0.09 -0.06 -0.02 -0.04 2.40 2.37 3hy8A1 GLN 220 HG3 -0.05 0.03 -0.26 -0.04 2.39 2.07 3hy8A1 GLN 220 HE21 -0.06 0.16 0.05 -0.04 6.97 7.08 3hy8A1 GLN 220 HE22 -0.05 0.32 -0.04 -0.04 7.69 7.87 3hy8A1 GLY 221 H -0.35 0.66 0.25 -0.55 8.43 8.44 3hy8A1 GLY 221 HA2 -1.28 -0.08 0.46 -0.51 4.01 2.60 3hy8A1 GLY 221 HA3 -0.42 0.04 0.36 -0.51 4.01 3.48 3hy8A1 GLN 222 H 0.56 0.08 0.12 -0.55 8.47 8.69 3hy8A1 GLN 222 HA 0.01 0.26 0.86 -0.75 4.36 4.73 3hy8A1 GLN 222 HB2 0.00 -0.15 -0.30 -0.04 2.15 1.66 3hy8A1 GLN 222 HB3 0.00 -0.11 0.01 -0.04 2.02 1.88 3hy8A1 GLN 222 HG2 -0.05 0.04 -0.15 -0.04 2.40 2.21 3hy8A1 GLN 222 HG3 -0.03 0.19 -0.07 -0.04 2.39 2.43 3hy8A1 GLN 222 HE21 0.02 0.00 -0.02 -0.04 6.97 6.94 3hy8A1 GLN 222 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.62 3hy8A1 THR 223 H 0.02 0.20 0.12 -0.55 8.28 8.08 3hy8A1 THR 223 HA 0.06 0.14 0.44 -0.75 4.39 4.28 3hy8A1 THR 223 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 3hy8A1 THR 223 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 3hy8A1 ASN 224 H 0.00 0.08 -0.08 -0.55 8.53 7.99 3hy8A1 ASN 224 HA -0.00 0.16 0.40 -0.75 4.76 4.57 3hy8A1 ASN 224 HB2 -0.02 0.05 0.16 -0.04 2.88 3.03 3hy8A1 ASN 224 HB3 -0.01 0.02 0.09 -0.04 2.79 2.86 3hy8A1 ASN 224 HD21 -0.04 0.13 -0.02 -0.04 7.03 7.06 3hy8A1 ASN 224 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.68 3hy8A1 ARG 225 H -0.00 0.33 -1.01 -0.55 8.46 7.22 3hy8A1 ARG 225 HA -0.27 0.08 0.28 -0.75 4.34 3.68 3hy8A1 ARG 225 HB2 -0.08 0.26 0.15 -0.04 1.90 2.18 3hy8A1 ARG 225 HB3 -0.14 -0.06 0.15 -0.04 1.80 1.71 3hy8A1 ARG 225 HG2 0.05 -0.01 0.00 -0.04 1.67 1.67 3hy8A1 ARG 225 HG3 0.01 0.07 -0.29 -0.04 1.67 1.42 3hy8A1 ARG 225 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.13 3hy8A1 ARG 225 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 3hy8A1 LEU 226 H -0.14 0.03 -0.70 -0.55 8.37 7.02 3hy8A1 LEU 226 HA -0.16 0.15 0.63 -0.75 4.35 4.21 3hy8A1 LEU 226 HB2 -0.06 -0.08 0.09 -0.04 1.64 1.55 3hy8A1 LEU 226 HB3 -0.05 0.05 0.10 -0.04 1.64 1.69 3hy8A1 LEU 226 HG -0.06 0.10 -0.06 -0.04 1.64 1.59 3hy8A1 LEU 226 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 3hy8A1 LEU 226 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 3hy8A1 HIS 227 H -0.61 0.38 -0.18 -0.55 8.41 7.46 3hy8A1 HIS 227 HA -0.29 0.06 0.41 -0.75 4.63 4.05 3hy8A1 HIS 227 HB2 -0.35 -0.02 -0.00 -0.04 3.26 2.85 3hy8A1 HIS 227 HB3 -1.27 0.07 -0.14 -0.04 3.20 1.82 3hy8A1 HIS 227 HD2 0.32 -0.02 0.04 -0.04 6.97 7.27 3hy8A1 HIS 227 HE1 0.05 0.17 0.09 -0.04 7.75 8.02 3hy8A1 ASP 228 H -0.14 0.40 0.29 -0.55 8.40 8.40 3hy8A1 ASP 228 HA 0.05 0.09 0.59 -0.75 4.63 4.61 3hy8A1 ASP 228 HB2 0.05 -0.02 0.15 -0.04 2.71 2.86 3hy8A1 ASP 228 HB3 0.09 -0.03 0.00 -0.04 2.70 2.72 3hy8A1 TRP 229 H 0.23 0.16 0.15 -0.55 7.97 7.96 3hy8A1 TRP 229 HA 0.16 0.41 0.95 -0.75 4.62 5.39 3hy8A1 TRP 229 HB2 0.11 0.03 -0.37 -0.04 3.23 2.96 3hy8A1 TRP 229 HB3 0.10 0.14 0.06 -0.04 3.23 3.49 3hy8A1 TRP 229 HD1 0.24 0.17 -0.15 -0.04 7.22 7.44 3hy8A1 TRP 229 HE1 0.14 -0.06 -0.20 -0.04 10.20 10.04 3hy8A1 TRP 229 HE3 0.16 0.05 -0.61 -0.04 7.59 7.15 3hy8A1 TRP 229 HZ2 0.07 -0.03 -0.12 -0.04 7.44 7.31 3hy8A1 TRP 229 HZ3 0.10 0.27 -0.08 -0.04 7.13 7.38 3hy8A1 TRP 229 HH2 0.06 -0.02 -0.08 -0.04 7.19 7.11 3hy8A1 ILE 230 H 0.46 0.57 0.34 -0.55 8.25 9.08 3hy8A1 ILE 230 HA -0.02 0.29 1.19 -0.75 4.18 4.89 3hy8A1 ILE 230 HB 0.23 -0.04 0.08 -0.04 1.89 2.12 3hy8A1 ILE 230 HG12 0.06 0.04 -0.16 -0.04 1.49 1.39 3hy8A1 ILE 230 HG13 0.13 -0.08 -0.28 -0.04 1.21 0.95 3hy8A1 ILE 230 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.63 3hy8A1 ILE 230 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 3hy8A1 VAL 231 H -0.11 0.62 0.36 -0.55 8.24 8.56 3hy8A1 VAL 231 HA 0.17 0.19 1.18 -0.75 4.13 4.92 3hy8A1 VAL 231 HB -0.17 0.02 0.10 -0.04 2.12 2.04 3hy8A1 VAL 231 HG13 0.05 -0.00 -0.26 -0.04 0.97 0.71 3hy8A1 VAL 231 HG23 -0.25 -0.02 -0.19 -0.04 0.95 0.45 3hy8A1 PHE 232 H 0.38 0.79 0.41 -0.55 8.34 9.37 3hy8A1 PHE 232 HA 0.20 0.30 0.98 -0.75 4.62 5.34 3hy8A1 PHE 232 HB2 -0.23 -0.01 0.23 -0.04 3.15 3.10 3hy8A1 PHE 232 HB3 -0.35 -0.01 -0.03 -0.04 3.06 2.63 3hy8A1 PHE 232 HD2 -0.06 0.07 -0.11 -0.04 7.28 7.14 3hy8A1 PHE 232 HE2 -0.25 0.05 -0.16 -0.04 7.38 6.98 3hy8A1 PHE 232 HZ -0.53 0.00 -0.13 -0.04 7.32 6.62 3hy8A1 ARG 233 H 0.43 0.75 0.45 -0.55 8.46 9.53 3hy8A1 ARG 233 HA 0.46 0.26 0.90 -0.75 4.34 5.20 3hy8A1 ARG 233 HB2 0.10 0.03 -0.04 -0.04 1.90 1.96 3hy8A1 ARG 233 HB3 0.16 0.00 0.10 -0.04 1.80 2.02 3hy8A1 ARG 233 HG2 0.11 -0.04 -0.40 -0.04 1.67 1.30 3hy8A1 ARG 233 HG3 0.10 0.05 0.03 -0.04 1.67 1.80 3hy8A1 ARG 233 HD2 -0.00 -0.03 -0.10 -0.04 3.22 3.05 3hy8A1 ARG 233 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 3hy8A1 ARG 234 H -0.04 0.45 0.29 -0.55 8.46 8.61 3hy8A1 ARG 234 HA -0.16 0.27 0.90 -0.75 4.34 4.60 3hy8A1 ARG 234 HB2 -0.26 -0.01 0.30 -0.04 1.90 1.89 3hy8A1 ARG 234 HB3 -0.29 0.01 0.10 -0.04 1.80 1.58 3hy8A1 ARG 234 HG2 -1.35 -0.04 -0.14 -0.04 1.67 0.10 3hy8A1 ARG 234 HG3 -1.71 -0.03 -0.00 -0.04 1.67 -0.11 3hy8A1 ARG 234 HD2 -0.66 0.22 0.14 -0.04 3.22 2.87 3hy8A1 ARG 234 HD3 -0.40 -0.04 0.04 -0.04 3.22 2.78 3hy8A1 GLY 235 H -0.01 0.37 0.32 -0.55 8.43 8.56 3hy8A1 GLY 235 HA2 -0.02 0.13 0.88 -0.51 4.01 4.50 3hy8A1 GLY 235 HA3 -0.00 -0.02 0.26 -0.51 4.01 3.74 3hy8A1 LEU 236 H -0.01 0.07 0.09 -0.55 8.37 7.97 3hy8A1 LEU 236 HA -0.01 0.21 0.82 -0.75 4.35 4.61 3hy8A1 LEU 236 HB2 -0.01 0.02 0.24 -0.04 1.64 1.85 3hy8A1 LEU 236 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 3hy8A1 LEU 236 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 3hy8A1 LEU 236 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3hy8A1 LEU 236 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 3hy8A1 PRO 237 HA -0.00 -0.04 0.32 -0.51 4.44 4.21 3hy8A1 PRO 237 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.24 3hy8A1 PRO 237 HB3 -0.01 0.16 0.16 -0.04 2.02 2.29 3hy8A1 PRO 237 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 3hy8A1 PRO 237 HG3 -0.01 0.02 0.15 -0.04 2.03 2.15 3hy8A1 PRO 237 HD2 -0.01 -0.05 0.08 -0.04 3.68 3.66 3hy8A1 PRO 237 HD3 -0.01 0.10 0.23 -0.04 3.65 3.92 3hy8A1 THR 238 H 0.00 -0.04 -0.31 -0.55 8.28 7.38 3hy8A1 THR 238 HA 0.01 0.21 0.29 -0.75 4.39 4.14 3hy8A1 THR 238 HB 0.00 -0.07 0.07 -0.04 4.32 4.28 3hy8A1 THR 238 HG23 0.01 -0.00 0.06 -0.04 1.22 1.25 3hy8A1 PRO 242 HA -0.01 -0.07 0.17 -0.51 4.44 4.03 3hy8A1 PRO 242 HB2 -0.00 0.06 0.18 -0.04 2.28 2.48 3hy8A1 PRO 242 HB3 -0.00 -0.08 0.13 -0.04 2.02 2.03 3hy8A1 PRO 242 HG2 0.00 -0.04 -0.67 -0.04 2.03 1.27 3hy8A1 PRO 242 HG3 0.00 -0.04 -0.10 -0.04 2.03 1.85 3hy8A1 PRO 242 HD2 0.01 0.08 1.12 -0.04 3.68 4.85 3hy8A1 PRO 242 HD3 0.00 -0.03 0.19 -0.04 3.65 3.77 3hy8A1 LEU 243 H -0.01 0.24 0.14 -0.55 8.37 8.20 3hy8A1 LEU 243 HA -0.03 0.12 0.84 -0.75 4.35 4.53 3hy8A1 LEU 243 HB2 -0.05 -0.09 0.07 -0.04 1.64 1.53 3hy8A1 LEU 243 HB3 -0.03 0.04 -0.08 -0.04 1.64 1.53 3hy8A1 LEU 243 HG -0.01 -0.05 -0.11 -0.04 1.64 1.43 3hy8A1 LEU 243 HD13 -0.02 0.04 -0.07 -0.04 0.93 0.84 3hy8A1 LEU 243 HD23 -0.02 -0.00 -0.23 -0.04 0.89 0.60 3hy8A1 GLY 244 H -0.06 0.07 0.13 -0.55 8.43 8.03 3hy8A1 GLY 244 HA2 -0.04 0.09 0.39 -0.51 4.01 3.94 3hy8A1 GLY 244 HA3 -0.07 -0.03 0.37 -0.51 4.01 3.77 3hy8A1 PRO 245 HA -0.01 0.17 0.56 -0.51 4.44 4.65 3hy8A1 PRO 245 HB2 -0.02 0.00 0.06 -0.04 2.28 2.28 3hy8A1 PRO 245 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 3hy8A1 PRO 245 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 3hy8A1 PRO 245 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 3hy8A1 PRO 245 HD2 -0.05 0.04 0.24 -0.04 3.68 3.88 3hy8A1 PRO 245 HD3 -0.04 0.12 0.25 -0.04 3.65 3.95 3hy8A1 MET 246 H -0.10 0.05 -0.06 -0.55 8.47 7.81 3hy8A1 MET 246 HA -0.15 0.20 0.70 -0.75 4.52 4.51 3hy8A1 MET 246 HB2 -0.13 -0.01 0.05 -0.04 2.15 2.02 3hy8A1 MET 246 HB3 -0.13 -0.01 0.17 -0.04 2.03 2.02 3hy8A1 MET 246 HG2 -0.02 0.04 -0.02 -0.04 2.63 2.59 3hy8A1 MET 246 HG3 -0.04 -0.09 -0.08 -0.04 2.56 2.31 3hy8A1 MET 246 HE3 -0.05 -0.01 0.03 -0.04 2.10 2.02 3hy8A1 THR 247 H -0.22 0.08 -0.57 -0.55 8.28 7.03 3hy8A1 THR 247 HA -0.40 0.18 0.76 -0.75 4.39 4.18 3hy8A1 THR 247 HB -0.13 0.06 0.06 -0.04 4.32 4.27 3hy8A1 THR 247 HG23 -0.13 0.02 -0.12 -0.04 1.22 0.95 3hy8A1 HIS 248 H -0.59 0.69 0.37 -0.55 8.41 8.33 3hy8A1 HIS 248 HA -0.18 0.21 0.95 -0.75 4.63 4.85 3hy8A1 HIS 248 HB2 -1.57 -0.05 -0.02 -0.04 3.26 1.58 3hy8A1 HIS 248 HB3 -0.29 -0.02 0.05 -0.04 3.20 2.89 3hy8A1 HIS 248 HD2 -0.03 0.15 -0.20 -0.04 6.97 6.85 3hy8A1 HIS 248 HE1 0.06 -0.07 -0.02 -0.04 7.75 7.67 3hy8A1 ARG 249 H 0.06 0.12 0.15 -0.55 8.46 8.23 3hy8A1 ARG 249 HA 0.08 0.18 0.73 -0.75 4.34 4.58 3hy8A1 ARG 249 HB2 0.08 -0.05 0.14 -0.04 1.90 2.03 3hy8A1 ARG 249 HB3 0.13 -0.06 0.03 -0.04 1.80 1.85 3hy8A1 ARG 249 HG2 0.09 -0.04 -0.02 -0.04 1.67 1.67 3hy8A1 ARG 249 HG3 0.10 0.17 0.08 -0.04 1.67 1.97 3hy8A1 ARG 249 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.13 3hy8A1 ARG 249 HD3 0.05 -0.07 0.00 -0.04 3.22 3.17 3hy8A1 GLY 250 H 0.27 0.89 0.42 -0.55 8.43 9.46 3hy8A1 GLY 250 HA2 0.36 0.03 0.88 -0.51 4.01 4.76 3hy8A1 GLY 250 HA3 0.48 -0.06 0.22 -0.51 4.01 4.14 3hy8A1 GLU 251 H 0.23 0.17 0.13 -0.55 8.60 8.58 3hy8A1 GLU 251 HA 0.18 0.06 0.36 -0.75 4.29 4.13 3hy8A1 GLU 251 HB2 0.22 -0.05 -0.02 -0.04 2.09 2.20 3hy8A1 GLU 251 HB3 0.16 -0.03 0.08 -0.04 1.99 2.16 3hy8A1 GLU 251 HG2 0.11 0.08 0.02 -0.04 2.34 2.50 3hy8A1 GLU 251 HG3 0.09 -0.05 -0.21 -0.04 2.34 2.13 3hy8A1 GLU 252 H 0.15 0.04 0.18 -0.55 8.60 8.43 3hy8A1 GLU 252 HA 0.09 0.02 0.38 -0.75 4.29 4.03 3hy8A1 GLU 252 HB2 0.22 0.18 0.02 -0.04 2.09 2.47 3hy8A1 GLU 252 HB3 0.02 -0.06 0.24 -0.04 1.99 2.14 3hy8A1 GLU 252 HG2 0.13 0.02 0.05 -0.04 2.34 2.50 3hy8A1 GLU 252 HG3 0.25 -0.09 -0.18 -0.04 2.34 2.28 3hy8A1 ASP 253 H -0.10 0.07 0.17 -0.55 8.40 8.00 3hy8A1 ASP 253 HA 0.02 0.24 0.76 -0.75 4.63 4.90 3hy8A1 ASP 253 HB2 -0.07 0.22 0.26 -0.04 2.71 3.08 3hy8A1 ASP 253 HB3 -0.04 -0.06 0.10 -0.04 2.70 2.65 3hy8A1 TRP 254 H 0.27 0.50 -0.47 -0.55 7.97 7.71 3hy8A1 TRP 254 HA 0.14 0.06 0.58 -0.75 4.62 4.65 3hy8A1 TRP 254 HB2 0.20 0.36 -0.07 -0.04 3.23 3.69 3hy8A1 TRP 254 HB3 0.39 -0.09 -0.10 -0.04 3.23 3.39 3hy8A1 TRP 254 HD1 0.09 0.04 -0.11 -0.04 7.22 7.20 3hy8A1 TRP 254 HE1 0.02 -0.07 -0.02 -0.04 10.20 10.09 3hy8A1 TRP 254 HE3 0.25 0.01 -0.23 -0.04 7.59 7.59 3hy8A1 TRP 254 HZ2 -0.06 -0.01 -0.04 -0.04 7.44 7.28 3hy8A1 TRP 254 HZ3 0.13 0.13 -0.55 -0.04 7.13 6.80 3hy8A1 TRP 254 HH2 -0.01 -0.06 -0.48 -0.04 7.19 6.60 3hy8A1 LEU 255 H 0.46 0.44 0.35 -0.55 8.37 9.07 3hy8A1 LEU 255 HA 0.12 0.22 1.06 -0.75 4.35 4.99 3hy8A1 LEU 255 HB2 0.09 0.09 0.24 -0.04 1.64 2.03 3hy8A1 LEU 255 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 3hy8A1 LEU 255 HG 0.08 0.05 -0.33 -0.04 1.64 1.39 3hy8A1 LEU 255 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 3hy8A1 LEU 255 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 3hy8A1 TYR 256 H -0.25 0.53 0.28 -0.55 8.29 8.30 3hy8A1 TYR 256 HA -0.29 0.53 1.22 -0.75 4.56 5.27 3hy8A1 TYR 256 HB2 -0.89 -0.05 -0.03 -0.04 3.06 2.05 3hy8A1 TYR 256 HB3 -1.53 -0.07 -0.17 -0.04 2.98 1.17 3hy8A1 TYR 256 HD2 -0.19 -0.01 -0.28 -0.04 7.15 6.62 3hy8A1 TYR 256 HE2 0.02 0.14 -0.22 -0.04 6.85 6.75 3hy8A1 GLU 257 H -0.10 0.37 0.35 -0.55 8.60 8.68 3hy8A1 GLU 257 HA -0.24 0.14 0.63 -0.75 4.29 4.07 3hy8A1 GLU 257 HB2 -0.21 0.06 0.09 -0.04 2.09 1.99 3hy8A1 GLU 257 HB3 -0.24 0.03 -0.10 -0.04 1.99 1.64 3hy8A1 GLU 257 HG2 -0.15 0.01 -0.02 -0.04 2.34 2.13 3hy8A1 GLU 257 HG3 -0.20 0.05 -0.32 -0.04 2.34 1.83 3hy8A1 ARG 258 H -0.09 0.19 0.23 -0.55 8.46 8.23 3hy8A1 ARG 258 HA -0.08 0.25 0.99 -0.75 4.34 4.74 3hy8A1 ARG 258 HB2 0.02 -0.06 0.09 -0.04 1.90 1.91 3hy8A1 ARG 258 HB3 -0.02 -0.03 0.15 -0.04 1.80 1.86 3hy8A1 ARG 258 HG2 0.00 0.06 -0.23 -0.04 1.67 1.46 3hy8A1 ARG 258 HG3 0.05 -0.01 0.14 -0.04 1.67 1.81 3hy8A1 ARG 258 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.12 3hy8A1 ARG 258 HD3 0.03 0.03 -0.03 -0.04 3.22 3.22 3hy8A1 LEU 259 H -0.21 0.61 0.35 -0.55 8.37 8.57 3hy8A1 LEU 259 HA -0.19 0.14 0.95 -0.75 4.35 4.49 3hy8A1 LEU 259 HB2 -1.53 0.01 -0.09 -0.04 1.64 -0.02 3hy8A1 LEU 259 HB3 -0.59 0.03 0.00 -0.04 1.64 1.03 3hy8A1 LEU 259 HG -0.78 -0.01 -0.22 -0.04 1.64 0.58 3hy8A1 LEU 259 HD13 -0.98 -0.01 -0.11 -0.04 0.93 -0.20 3hy8A1 LEU 259 HD23 -0.28 0.06 -0.23 -0.04 0.89 0.40 3hy8A1 ALA 260 H 0.00 0.09 0.11 -0.55 8.40 8.06 3hy8A1 ALA 260 HA 0.13 0.11 0.49 -0.75 4.34 4.31 3hy8A1 ALA 260 HB3 0.09 -0.01 0.09 -0.04 1.41 1.54 3hy8A1 PRO 261 HA 0.48 0.08 0.16 -0.51 4.44 4.64 3hy8A1 PRO 261 HB2 0.19 -0.04 0.11 -0.04 2.28 2.50 3hy8A1 PRO 261 HB3 0.21 0.22 0.04 -0.04 2.02 2.46 3hy8A1 PRO 261 HG2 0.07 -0.02 0.08 -0.04 2.03 2.12 3hy8A1 PRO 261 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 3hy8A1 PRO 261 HD2 0.12 -0.02 0.21 -0.04 3.68 3.95 3hy8A1 PRO 261 HD3 0.19 0.32 0.26 -0.04 3.65 4.38