============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 4 1.040 17.407 9.226 30.168 -99.200 -91.000 TRP6 4 1.020 15.397 8.004 30.630 -99.200 -91.000 HIS 9 0.900 16.316 9.101 13.847 -99.200 -91.000 TYR 13 0.840 27.456 6.441 15.543 -99.200 -91.000 HIS 24 0.900 4.004 -2.570 -7.422 -99.200 -91.000 HIS 25 0.900 8.946 -9.569 -7.031 -99.200 -91.000 TYR 29 0.840 5.800 -20.008 -9.668 -99.200 -91.000 HIS 45 0.900 20.126 0.840 -10.647 -99.200 -91.000 HIS 51 0.900 26.274 9.884 7.307 -99.200 -91.000 TYR 53 0.840 31.634 1.103 13.383 -99.200 -91.000 PHE 64 1.000 14.094 -11.900 8.935 -99.200 -91.000 HIS 76 0.900 11.088 -15.622 3.791 -99.200 -91.000 PHE 78 1.000 6.722 -21.039 2.155 -99.200 -91.000 TYR 79 0.840 9.588 -13.504 -2.459 -99.200 -91.000 HIS 82 0.900 20.945 -21.820 -5.233 -99.200 -91.000 HIS 94 0.900 28.545 -14.500 1.099 -99.200 -91.000 PHE 151 1.000 17.751 -4.143 2.844 -99.200 -91.000 HIS 154 0.900 26.395 -7.482 16.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a66A1 MET 1 HA 0.02 -0.06 0.22 -0.75 4.52 3.95 1a66A1 MET 1 HB2 0.02 0.02 0.11 -0.04 2.15 2.25 1a66A1 MET 1 HB3 0.02 -0.02 -0.07 -0.04 2.03 1.92 1a66A1 MET 1 HG2 0.02 -0.02 0.06 -0.04 2.63 2.64 1a66A1 MET 1 HG3 0.02 0.00 0.07 -0.04 2.56 2.61 1a66A1 MET 1 HE3 0.01 0.01 0.04 -0.04 2.10 2.13 1a66A1 LYS 2 H 0.04 0.29 0.07 -0.55 8.42 8.27 1a66A1 LYS 2 HA 0.06 0.08 0.73 -0.75 4.32 4.43 1a66A1 LYS 2 HB2 0.04 -0.02 -0.07 -0.04 1.87 1.77 1a66A1 LYS 2 HB3 0.06 -0.05 -0.04 -0.04 1.79 1.71 1a66A1 LYS 2 HG2 0.04 -0.06 0.02 -0.04 1.46 1.41 1a66A1 LYS 2 HG3 0.03 0.23 0.07 -0.04 1.46 1.75 1a66A1 LYS 2 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 1a66A1 LYS 2 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1a66A1 LYS 2 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1a66A1 LYS 2 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 1a66A1 ASP 3 H 0.11 0.19 -0.03 -0.55 8.40 8.12 1a66A1 ASP 3 HA 0.09 0.10 0.65 -0.75 4.63 4.71 1a66A1 ASP 3 HB2 0.06 0.01 -0.07 -0.04 2.71 2.68 1a66A1 ASP 3 HB3 0.05 -0.04 0.04 -0.04 2.70 2.72 1a66A1 TRP 4 H 0.22 0.20 -0.01 -0.55 7.97 7.83 1a66A1 TRP 4 HA 0.00 0.22 0.83 -0.75 4.62 4.92 1a66A1 TRP 4 HB2 0.00 0.01 0.00 -0.04 3.23 3.21 1a66A1 TRP 4 HB3 0.00 0.00 0.09 -0.04 3.23 3.28 1a66A1 TRP 4 HD1 0.00 -0.00 0.05 -0.04 7.22 7.23 1a66A1 TRP 4 HE1 0.00 -0.01 0.05 -0.04 10.20 10.19 1a66A1 TRP 4 HE3 0.00 0.05 0.05 -0.04 7.59 7.66 1a66A1 TRP 4 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 1a66A1 TRP 4 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1a66A1 TRP 4 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 1a66A1 GLN 5 H -0.03 0.16 -0.49 -0.55 8.47 7.56 1a66A1 GLN 5 HA -0.33 0.07 0.53 -0.75 4.36 3.88 1a66A1 GLN 5 HB2 -0.03 -0.10 -0.16 -0.04 2.15 1.82 1a66A1 GLN 5 HB3 -0.07 0.01 0.09 -0.04 2.02 2.01 1a66A1 GLN 5 HG2 -0.21 0.24 0.06 -0.04 2.40 2.45 1a66A1 GLN 5 HG3 -0.06 -0.05 -0.01 -0.04 2.39 2.24 1a66A1 GLN 5 HE21 -0.10 -0.03 -0.02 -0.04 6.97 6.78 1a66A1 GLN 5 HE22 -0.07 -0.02 -0.01 -0.04 7.69 7.55 1a66A1 LEU 6 H -0.20 0.15 -0.07 -0.55 8.37 7.70 1a66A1 LEU 6 HA -0.05 0.22 0.88 -0.75 4.35 4.65 1a66A1 LEU 6 HB2 -0.03 0.09 0.09 -0.04 1.64 1.75 1a66A1 LEU 6 HB3 -0.04 -0.06 -0.16 -0.04 1.64 1.35 1a66A1 LEU 6 HG -0.07 0.05 0.18 -0.04 1.64 1.76 1a66A1 LEU 6 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1a66A1 LEU 6 HD23 -0.14 -0.03 0.00 -0.04 0.89 0.68 1a66A1 PRO 7 HA -0.11 0.10 0.49 -0.51 4.44 4.41 1a66A1 PRO 7 HB2 -0.07 -0.14 0.18 -0.04 2.28 2.21 1a66A1 PRO 7 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 1a66A1 PRO 7 HG2 0.06 0.00 0.01 -0.04 2.03 2.06 1a66A1 PRO 7 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 1a66A1 PRO 7 HD2 -0.03 0.24 0.14 -0.04 3.68 3.99 1a66A1 PRO 7 HD3 -0.06 0.07 -0.32 -0.04 3.65 3.29 1a66A1 SER 8 H -0.29 0.08 0.17 -0.55 8.46 7.88 1a66A1 SER 8 HA -0.17 0.13 0.45 -0.75 4.49 4.15 1a66A1 SER 8 HB2 -0.43 -0.07 0.17 -0.04 3.95 3.58 1a66A1 SER 8 HB3 -0.37 0.02 0.04 -0.04 3.93 3.58 1a66A1 HIS 9 H -0.40 -0.11 -0.38 -0.55 8.41 6.97 1a66A1 HIS 9 HA 0.01 0.17 0.77 -0.75 4.63 4.83 1a66A1 HIS 9 HB2 -0.02 -0.01 -0.02 -0.04 3.26 3.18 1a66A1 HIS 9 HB3 0.00 0.10 0.11 -0.04 3.20 3.37 1a66A1 HIS 9 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.91 1a66A1 HIS 9 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 1a66A1 SER 10 H 0.14 0.34 0.05 -0.55 8.46 8.44 1a66A1 SER 10 HA 0.07 0.23 0.76 -0.75 4.49 4.80 1a66A1 SER 10 HB2 0.26 -0.10 0.04 -0.04 3.95 4.11 1a66A1 SER 10 HB3 0.17 0.00 0.07 -0.04 3.93 4.13 1a66A1 GLY 11 H 0.03 0.19 -0.47 -0.55 8.43 7.64 1a66A1 GLY 11 HA2 -0.07 -0.00 0.28 -0.51 4.01 3.72 1a66A1 GLY 11 HA3 -0.17 0.11 0.51 -0.51 4.01 3.94 1a66A1 PRO 12 HA -0.15 0.08 0.44 -0.51 4.44 4.30 1a66A1 PRO 12 HB2 -0.24 0.03 0.09 -0.04 2.28 2.12 1a66A1 PRO 12 HB3 -0.18 -0.01 0.10 -0.04 2.02 1.89 1a66A1 PRO 12 HG2 -1.17 0.04 0.02 -0.04 2.03 0.88 1a66A1 PRO 12 HG3 -0.30 0.00 0.07 -0.04 2.03 1.76 1a66A1 PRO 12 HD2 -0.86 0.28 0.31 -0.04 3.68 3.36 1a66A1 PRO 12 HD3 -0.29 0.05 0.22 -0.04 3.65 3.59 1a66A1 TYR 13 H -0.35 0.32 -0.66 -0.55 8.29 7.06 1a66A1 TYR 13 HA 0.04 0.19 0.99 -0.75 4.56 5.04 1a66A1 TYR 13 HB2 0.05 0.03 -0.05 -0.04 3.06 3.05 1a66A1 TYR 13 HB3 0.06 -0.20 -0.02 -0.04 2.98 2.77 1a66A1 TYR 13 HD2 0.02 0.08 -0.11 -0.04 7.15 7.11 1a66A1 TYR 13 HE2 0.01 0.01 -0.05 -0.04 6.85 6.79 1a66A1 GLU 14 H 0.21 0.32 0.00 -0.55 8.60 8.59 1a66A1 GLU 14 HA 0.13 -0.02 0.50 -0.75 4.29 4.14 1a66A1 GLU 14 HB2 0.08 -0.04 -0.08 -0.04 2.09 2.02 1a66A1 GLU 14 HB3 0.09 0.10 -0.06 -0.04 1.99 2.08 1a66A1 GLU 14 HG2 0.24 0.09 -0.19 -0.04 2.34 2.44 1a66A1 GLU 14 HG3 0.18 -0.08 0.14 -0.04 2.34 2.54 1a66A1 LEU 15 H 0.08 0.19 0.04 -0.55 8.37 8.14 1a66A1 LEU 15 HA 0.06 0.05 0.91 -0.75 4.35 4.61 1a66A1 LEU 15 HB2 0.04 -0.03 -0.05 -0.04 1.64 1.56 1a66A1 LEU 15 HB3 0.05 -0.01 0.12 -0.04 1.64 1.75 1a66A1 LEU 15 HG 0.01 0.12 -0.44 -0.04 1.64 1.29 1a66A1 LEU 15 HD13 0.04 -0.00 -0.20 -0.04 0.93 0.73 1a66A1 LEU 15 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.73 1a66A1 ARG 16 H 0.02 0.37 0.24 -0.55 8.46 8.54 1a66A1 ARG 16 HA -0.04 0.13 0.91 -0.75 4.34 4.59 1a66A1 ARG 16 HB2 -0.02 0.03 -0.05 -0.04 1.90 1.82 1a66A1 ARG 16 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 1a66A1 ARG 16 HG2 0.03 -0.06 -0.78 -0.04 1.67 0.81 1a66A1 ARG 16 HG3 0.02 0.06 -0.19 -0.04 1.67 1.52 1a66A1 ARG 16 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1a66A1 ARG 16 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.09 1a66A1 ILE 17 H -0.12 0.12 0.14 -0.55 8.25 7.84 1a66A1 ILE 17 HA -0.17 -0.08 0.69 -0.75 4.18 3.86 1a66A1 ILE 17 HB -0.23 -0.05 0.15 -0.04 1.89 1.72 1a66A1 ILE 17 HG12 -0.95 0.01 -0.01 -0.04 1.49 0.50 1a66A1 ILE 17 HG13 -0.54 -0.04 0.03 -0.04 1.21 0.62 1a66A1 ILE 17 HG23 -0.17 -0.01 -0.16 -0.04 0.93 0.55 1a66A1 ILE 17 HD13 -0.72 -0.02 -0.07 -0.04 0.88 0.02 1a66A1 GLU 18 H -0.07 0.05 -0.14 -0.55 8.60 7.89 1a66A1 GLU 18 HA -0.03 0.13 0.43 -0.75 4.29 4.07 1a66A1 GLU 18 HB2 -0.00 -0.08 0.09 -0.04 2.09 2.05 1a66A1 GLU 18 HB3 -0.00 0.02 0.10 -0.04 1.99 2.07 1a66A1 GLU 18 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 1a66A1 GLU 18 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.21 1a66A1 VAL 19 H 0.01 0.06 0.08 -0.55 8.24 7.83 1a66A1 VAL 19 HA -0.03 0.02 0.44 -0.75 4.13 3.81 1a66A1 VAL 19 HB 0.04 0.04 0.21 -0.04 2.12 2.37 1a66A1 VAL 19 HG13 -0.16 -0.01 -0.05 -0.04 0.97 0.72 1a66A1 VAL 19 HG23 0.06 -0.01 0.07 -0.04 0.95 1.03 1a66A1 GLN 20 H -0.04 0.11 0.29 -0.55 8.47 8.28 1a66A1 GLN 20 HA -0.05 0.08 0.74 -0.75 4.36 4.38 1a66A1 GLN 20 HB2 -0.04 -0.04 0.19 -0.04 2.15 2.22 1a66A1 GLN 20 HB3 -0.04 0.09 0.05 -0.04 2.02 2.08 1a66A1 GLN 20 HG2 -0.08 -0.04 0.04 -0.04 2.40 2.28 1a66A1 GLN 20 HG3 -0.07 0.21 -0.03 -0.04 2.39 2.45 1a66A1 GLN 20 HE21 -0.10 -0.03 0.04 -0.04 6.97 6.83 1a66A1 GLN 20 HE22 -0.04 0.05 0.09 -0.04 7.69 7.75 1a66A1 PRO 21 HA -0.03 -0.04 0.32 -0.51 4.44 4.17 1a66A1 PRO 21 HB2 0.02 0.17 0.06 -0.04 2.28 2.48 1a66A1 PRO 21 HB3 0.02 -0.00 -0.03 -0.04 2.02 1.97 1a66A1 PRO 21 HG2 0.02 0.10 -0.02 -0.04 2.03 2.08 1a66A1 PRO 21 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 1a66A1 PRO 21 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 1a66A1 PRO 21 HD3 -0.01 0.15 0.27 -0.04 3.65 4.02 1a66A1 LYS 22 H 0.02 0.13 0.17 -0.55 8.42 8.18 1a66A1 LYS 22 HA 0.01 0.18 0.64 -0.75 4.32 4.39 1a66A1 LYS 22 HB2 0.07 -0.00 0.28 -0.04 1.87 2.17 1a66A1 LYS 22 HB3 0.14 -0.06 0.17 -0.04 1.79 2.00 1a66A1 LYS 22 HG2 0.06 -0.23 0.16 -0.04 1.46 1.41 1a66A1 LYS 22 HG3 0.08 0.12 0.12 -0.04 1.46 1.74 1a66A1 LYS 22 HD2 0.00 -0.05 -0.24 -0.04 1.69 1.36 1a66A1 LYS 22 HD3 0.01 -0.27 0.01 -0.04 1.68 1.39 1a66A1 LYS 22 HE2 0.03 0.01 0.04 -0.04 2.99 3.02 1a66A1 LYS 22 HE3 -0.00 0.25 -0.12 -0.04 2.99 3.07 1a66A1 SER 23 H -0.05 0.10 0.16 -0.55 8.46 8.13 1a66A1 SER 23 HA -0.17 0.16 0.35 -0.75 4.49 4.07 1a66A1 SER 23 HB2 -0.54 -0.05 0.09 -0.04 3.95 3.41 1a66A1 SER 23 HB3 -0.29 0.18 0.19 -0.04 3.93 3.97 1a66A1 HIS 24 H 0.00 -0.07 -0.53 -0.55 8.41 7.27 1a66A1 HIS 24 HA 0.06 0.15 0.95 -0.75 4.63 5.05 1a66A1 HIS 24 HB2 0.06 -0.11 -0.02 -0.04 3.26 3.14 1a66A1 HIS 24 HB3 0.08 0.11 0.17 -0.04 3.20 3.52 1a66A1 HIS 24 HD2 0.04 0.08 0.05 -0.04 6.97 7.09 1a66A1 HIS 24 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1a66A1 HIS 25 H 0.40 0.46 0.21 -0.55 8.41 8.94 1a66A1 HIS 25 HA 0.07 0.04 0.31 -0.75 4.63 4.30 1a66A1 HIS 25 HB2 0.06 -0.09 0.02 -0.04 3.26 3.20 1a66A1 HIS 25 HB3 0.07 0.24 -0.41 -0.04 3.20 3.05 1a66A1 HIS 25 HD2 0.07 0.06 -0.27 -0.04 6.97 6.78 1a66A1 HIS 25 HE1 0.19 -0.01 -0.29 -0.04 7.75 7.59 1a66A1 ARG 26 H -0.11 0.15 0.00 -0.55 8.46 7.94 1a66A1 ARG 26 HA -0.20 0.18 0.88 -0.75 4.34 4.45 1a66A1 ARG 26 HB2 -0.04 0.02 -0.08 -0.04 1.90 1.76 1a66A1 ARG 26 HB3 -0.06 -0.03 0.16 -0.04 1.80 1.82 1a66A1 ARG 26 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.52 1a66A1 ARG 26 HG3 -0.07 0.06 -0.35 -0.04 1.67 1.27 1a66A1 ARG 26 HD2 -0.04 0.03 0.04 -0.04 3.22 3.22 1a66A1 ARG 26 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1a66A1 ALA 27 H -0.45 0.15 -0.05 -0.55 8.40 7.49 1a66A1 ALA 27 HA -0.22 0.18 0.44 -0.75 4.34 3.98 1a66A1 ALA 27 HB3 -0.20 -0.03 -0.41 -0.04 1.41 0.73 1a66A1 ARG 28 H -0.10 0.38 0.14 -0.55 8.46 8.33 1a66A1 ARG 28 HA 0.09 0.15 0.56 -0.75 4.34 4.38 1a66A1 ARG 28 HB2 -0.02 0.10 0.08 -0.04 1.90 2.01 1a66A1 ARG 28 HB3 0.04 -0.09 0.15 -0.04 1.80 1.86 1a66A1 ARG 28 HG2 -0.03 0.13 -0.06 -0.04 1.67 1.67 1a66A1 ARG 28 HG3 -0.01 -0.12 -0.26 -0.04 1.67 1.24 1a66A1 ARG 28 HD2 0.00 -0.04 0.02 -0.04 3.22 3.15 1a66A1 ARG 28 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 1a66A1 TYR 29 H 0.14 0.20 0.09 -0.55 8.29 8.17 1a66A1 TYR 29 HA -0.05 0.26 0.88 -0.75 4.56 4.90 1a66A1 TYR 29 HB2 -0.03 0.04 0.04 -0.04 3.06 3.06 1a66A1 TYR 29 HB3 -0.03 -0.21 0.08 -0.04 2.98 2.77 1a66A1 TYR 29 HD2 -0.03 -0.08 -0.24 -0.04 7.15 6.76 1a66A1 TYR 29 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1a66A1 GLU 30 H 0.01 0.19 0.18 -0.55 8.60 8.43 1a66A1 GLU 30 HA -0.03 0.16 0.48 -0.75 4.29 4.14 1a66A1 GLU 30 HB2 -0.05 0.04 0.16 -0.04 2.09 2.19 1a66A1 GLU 30 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 1a66A1 GLU 30 HG2 -0.05 0.03 0.10 -0.04 2.34 2.37 1a66A1 GLU 30 HG3 -0.05 0.03 0.03 -0.04 2.34 2.32 1a66A1 THR 31 H 0.11 -0.02 -0.09 -0.55 8.28 7.73 1a66A1 THR 31 HA 0.01 0.16 0.49 -0.75 4.39 4.30 1a66A1 THR 31 HB 0.00 0.06 -0.07 -0.04 4.32 4.28 1a66A1 THR 31 HG23 0.00 0.02 0.04 -0.04 1.22 1.25 1a66A1 GLU 32 H 0.08 -0.07 -0.36 -0.55 8.60 7.70 1a66A1 GLU 32 HA 0.00 0.25 0.68 -0.75 4.29 4.47 1a66A1 GLU 32 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1a66A1 GLU 32 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.91 1a66A1 GLU 32 HG2 0.12 -0.08 0.03 -0.04 2.34 2.36 1a66A1 GLU 32 HG3 0.05 -0.00 0.03 -0.04 2.34 2.37 1a66A1 GLY 33 H 0.01 0.20 -0.75 -0.55 8.43 7.35 1a66A1 GLY 33 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.83 1a66A1 GLY 33 HA3 -0.02 0.04 0.31 -0.51 4.01 3.83 1a66A1 SER 34 H -0.00 0.03 0.29 -0.55 8.46 8.22 1a66A1 SER 34 HA 0.01 0.06 0.51 -0.75 4.49 4.32 1a66A1 SER 34 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 1a66A1 SER 34 HB3 0.00 0.15 -0.46 -0.04 3.93 3.58 1a66A1 ARG 35 H -0.00 0.07 0.22 -0.55 8.46 8.20 1a66A1 ARG 35 HA 0.00 0.23 0.85 -0.75 4.34 4.67 1a66A1 ARG 35 HB2 -0.00 0.00 0.11 -0.04 1.90 1.97 1a66A1 ARG 35 HB3 -0.00 -0.11 0.19 -0.04 1.80 1.84 1a66A1 ARG 35 HG2 0.00 0.01 -0.00 -0.04 1.67 1.64 1a66A1 ARG 35 HG3 0.00 0.04 -0.31 -0.04 1.67 1.37 1a66A1 ARG 35 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1a66A1 ARG 35 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 1a66A1 GLY 36 H -0.00 0.16 0.07 -0.55 8.43 8.11 1a66A1 GLY 36 HA2 -0.03 0.24 0.68 -0.51 4.01 4.39 1a66A1 GLY 36 HA3 -0.00 -0.06 0.45 -0.51 4.01 3.89 1a66A1 ALA 37 H 0.02 0.19 0.18 -0.55 8.40 8.24 1a66A1 ALA 37 HA 0.02 -0.00 0.48 -0.75 4.34 4.08 1a66A1 ALA 37 HB3 0.01 0.00 -0.13 -0.04 1.41 1.26 1a66A1 VAL 38 H 0.05 0.12 0.07 -0.55 8.24 7.93 1a66A1 VAL 38 HA 0.08 0.17 0.62 -0.75 4.13 4.25 1a66A1 VAL 38 HB 0.06 0.17 -0.14 -0.04 2.12 2.17 1a66A1 VAL 38 HG13 0.05 0.00 -0.03 -0.04 0.97 0.96 1a66A1 VAL 38 HG23 0.08 -0.02 0.11 -0.04 0.95 1.08 1a66A1 LYS 39 H 0.07 0.07 0.06 -0.55 8.42 8.07 1a66A1 LYS 39 HA 0.05 0.20 0.79 -0.75 4.32 4.60 1a66A1 LYS 39 HB2 0.05 -0.11 -0.05 -0.04 1.87 1.72 1a66A1 LYS 39 HB3 0.05 0.02 -0.03 -0.04 1.79 1.79 1a66A1 LYS 39 HG2 0.04 -0.03 0.33 -0.04 1.46 1.76 1a66A1 LYS 39 HG3 0.06 0.10 0.10 -0.04 1.46 1.69 1a66A1 LYS 39 HD2 0.04 0.05 0.05 -0.04 1.69 1.78 1a66A1 LYS 39 HD3 0.04 -0.08 0.00 -0.04 1.68 1.60 1a66A1 LYS 39 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1a66A1 LYS 39 HE3 0.03 0.08 -0.00 -0.04 2.99 3.05 1a66A1 ALA 40 H 0.02 0.47 0.07 -0.55 8.40 8.41 1a66A1 ALA 40 HA 0.05 0.15 0.62 -0.75 4.34 4.41 1a66A1 ALA 40 HB3 -0.01 -0.03 -0.17 -0.04 1.41 1.16 1a66A1 SER 41 H 0.06 0.10 0.10 -0.55 8.46 8.16 1a66A1 SER 41 HA 0.02 0.09 0.36 -0.75 4.49 4.21 1a66A1 SER 41 HB2 0.04 -0.04 0.07 -0.04 3.95 3.97 1a66A1 SER 41 HB3 0.01 0.06 0.06 -0.04 3.93 4.03 1a66A1 ALA 42 H 0.01 -0.13 -0.27 -0.55 8.40 7.47 1a66A1 ALA 42 HA 0.00 0.18 0.74 -0.75 4.34 4.51 1a66A1 ALA 42 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.39 1a66A1 GLY 43 H -0.04 -0.07 -0.07 -0.55 8.43 7.71 1a66A1 GLY 43 HA2 -0.06 0.20 0.58 -0.51 4.01 4.22 1a66A1 GLY 43 HA3 -0.16 -0.04 0.33 -0.51 4.01 3.63 1a66A1 GLY 44 H -0.42 0.07 0.07 -0.55 8.43 7.61 1a66A1 GLY 44 HA2 -0.01 -0.30 0.38 -0.51 4.01 3.58 1a66A1 GLY 44 HA3 0.06 0.15 0.55 -0.51 4.01 4.26 1a66A1 HIS 45 H -0.29 -0.07 -0.05 -0.55 8.41 7.46 1a66A1 HIS 45 HA 0.03 0.24 0.52 -0.75 4.63 4.66 1a66A1 HIS 45 HB2 0.02 0.04 0.06 -0.04 3.26 3.35 1a66A1 HIS 45 HB3 0.02 0.21 0.28 -0.04 3.20 3.67 1a66A1 HIS 45 HD2 0.01 0.00 -0.01 -0.04 6.97 6.93 1a66A1 HIS 45 HE1 0.01 0.04 -0.09 -0.04 7.75 7.66 1a66A1 PRO 46 HA 0.00 0.36 0.58 -0.51 4.44 4.87 1a66A1 PRO 46 HB2 0.07 0.04 0.01 -0.04 2.28 2.36 1a66A1 PRO 46 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 1a66A1 PRO 46 HG2 0.09 -0.00 0.11 -0.04 2.03 2.19 1a66A1 PRO 46 HG3 0.08 0.02 0.05 -0.04 2.03 2.14 1a66A1 PRO 46 HD2 0.10 0.34 0.31 -0.04 3.68 4.39 1a66A1 PRO 46 HD3 0.06 0.07 0.06 -0.04 3.65 3.81 1a66A1 ILE 47 H -0.01 0.54 0.25 -0.55 8.25 8.48 1a66A1 ILE 47 HA 0.04 0.12 0.97 -0.75 4.18 4.55 1a66A1 ILE 47 HB 0.01 -0.21 0.03 -0.04 1.89 1.68 1a66A1 ILE 47 HG12 0.08 0.18 -0.14 -0.04 1.49 1.58 1a66A1 ILE 47 HG13 0.10 -0.07 0.01 -0.04 1.21 1.20 1a66A1 ILE 47 HG23 0.03 0.02 -0.05 -0.04 0.93 0.88 1a66A1 ILE 47 HD13 0.13 0.00 -0.17 -0.04 0.88 0.80 1a66A1 VAL 48 H 0.01 0.37 0.08 -0.55 8.24 8.15 1a66A1 VAL 48 HA -0.11 -0.00 0.84 -0.75 4.13 4.11 1a66A1 VAL 48 HB 0.04 0.14 0.07 -0.04 2.12 2.33 1a66A1 VAL 48 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.64 1a66A1 VAL 48 HG23 -0.15 0.04 -0.24 -0.04 0.95 0.56 1a66A1 GLN 49 H -0.04 0.38 0.21 -0.55 8.47 8.48 1a66A1 GLN 49 HA 0.02 0.26 0.99 -0.75 4.36 4.88 1a66A1 GLN 49 HB2 0.01 -0.14 -0.08 -0.04 2.15 1.90 1a66A1 GLN 49 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 1a66A1 GLN 49 HG2 0.04 0.28 0.17 -0.04 2.40 2.85 1a66A1 GLN 49 HG3 0.03 -0.03 0.02 -0.04 2.39 2.36 1a66A1 GLN 49 HE21 0.06 0.05 -0.06 -0.04 6.97 6.98 1a66A1 GLN 49 HE22 0.11 -0.07 -0.10 -0.04 7.69 7.59 1a66A1 LEU 50 H 0.04 0.34 0.18 -0.55 8.37 8.38 1a66A1 LEU 50 HA 0.06 0.03 0.89 -0.75 4.35 4.57 1a66A1 LEU 50 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.61 1a66A1 LEU 50 HB3 0.04 0.04 0.08 -0.04 1.64 1.76 1a66A1 LEU 50 HG 0.05 -0.04 -0.10 -0.04 1.64 1.51 1a66A1 LEU 50 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 1a66A1 LEU 50 HD23 0.06 0.01 -0.38 -0.04 0.89 0.53 1a66A1 HIS 51 H 0.15 0.58 0.28 -0.55 8.41 8.87 1a66A1 HIS 51 HA 0.05 0.17 0.90 -0.75 4.63 4.99 1a66A1 HIS 51 HB2 0.02 0.01 -0.06 -0.04 3.26 3.19 1a66A1 HIS 51 HB3 0.03 0.06 0.22 -0.04 3.20 3.46 1a66A1 HIS 51 HD2 0.02 0.00 -0.03 -0.04 6.97 6.92 1a66A1 HIS 51 HE1 0.02 0.00 -0.04 -0.04 7.75 7.68 1a66A1 GLY 52 H -0.07 0.26 -0.17 -0.55 8.43 7.90 1a66A1 GLY 52 HA2 0.18 0.28 0.46 -0.51 4.01 4.41 1a66A1 GLY 52 HA3 0.25 -0.17 0.43 -0.51 4.01 4.01 1a66A1 TYR 53 H 0.05 0.09 -0.03 -0.55 8.29 7.85 1a66A1 TYR 53 HA -0.41 0.02 0.37 -0.75 4.56 3.80 1a66A1 TYR 53 HB2 -0.16 -0.05 0.10 -0.04 3.06 2.91 1a66A1 TYR 53 HB3 -0.11 0.08 0.17 -0.04 2.98 3.08 1a66A1 TYR 53 HD2 -0.25 0.05 -0.03 -0.04 7.15 6.87 1a66A1 TYR 53 HE2 -0.12 0.06 -0.10 -0.04 6.85 6.64 1a66A1 LEU 54 H -0.25 0.18 0.27 -0.55 8.37 8.02 1a66A1 LEU 54 HA -0.12 0.19 0.75 -0.75 4.35 4.41 1a66A1 LEU 54 HB2 -0.06 -0.02 0.18 -0.04 1.64 1.70 1a66A1 LEU 54 HB3 -0.07 -0.04 0.21 -0.04 1.64 1.69 1a66A1 LEU 54 HG -0.04 0.35 -0.07 -0.04 1.64 1.84 1a66A1 LEU 54 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1a66A1 LEU 54 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.64 1a66A1 GLU 55 H -0.56 0.17 -0.45 -0.55 8.60 7.22 1a66A1 GLU 55 HA -0.22 0.19 0.87 -0.75 4.29 4.38 1a66A1 GLU 55 HB2 -0.62 0.01 0.00 -0.04 2.09 1.44 1a66A1 GLU 55 HB3 -0.91 0.07 0.04 -0.04 1.99 1.15 1a66A1 GLU 55 HG2 -0.15 -0.13 0.08 -0.04 2.34 2.11 1a66A1 GLU 55 HG3 -0.16 0.02 0.17 -0.04 2.34 2.32 1a66A1 ASN 56 H -0.11 0.13 0.13 -0.55 8.53 8.14 1a66A1 ASN 56 HA -0.04 0.17 0.52 -0.75 4.76 4.65 1a66A1 ASN 56 HB2 -0.04 -0.03 0.13 -0.04 2.88 2.90 1a66A1 ASN 56 HB3 -0.02 0.00 0.07 -0.04 2.79 2.81 1a66A1 ASN 56 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1a66A1 ASN 56 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1a66A1 GLU 57 H -0.06 -0.07 -0.56 -0.55 8.60 7.36 1a66A1 GLU 57 HA 0.05 0.10 0.64 -0.75 4.29 4.33 1a66A1 GLU 57 HB2 0.07 -0.11 0.05 -0.04 2.09 2.06 1a66A1 GLU 57 HB3 0.36 0.01 0.02 -0.04 1.99 2.33 1a66A1 GLU 57 HG2 0.10 0.19 0.00 -0.04 2.34 2.60 1a66A1 GLU 57 HG3 0.06 -0.04 0.09 -0.04 2.34 2.42 1a66A1 PRO 58 HA 0.06 0.16 0.36 -0.51 4.44 4.51 1a66A1 PRO 58 HB2 0.02 0.09 0.06 -0.04 2.28 2.41 1a66A1 PRO 58 HB3 0.03 -0.01 0.06 -0.04 2.02 2.07 1a66A1 PRO 58 HG2 0.03 0.01 0.01 -0.04 2.03 2.03 1a66A1 PRO 58 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1a66A1 PRO 58 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 1a66A1 PRO 58 HD3 0.04 0.19 0.26 -0.04 3.65 4.09 1a66A1 LEU 59 H 0.02 0.40 0.24 -0.55 8.37 8.49 1a66A1 LEU 59 HA -0.07 0.19 0.86 -0.75 4.35 4.57 1a66A1 LEU 59 HB2 -0.10 0.09 -0.08 -0.04 1.64 1.51 1a66A1 LEU 59 HB3 -0.01 0.01 0.08 -0.04 1.64 1.69 1a66A1 LEU 59 HG -0.03 -0.12 -0.20 -0.04 1.64 1.25 1a66A1 LEU 59 HD13 -0.15 0.01 -0.10 -0.04 0.93 0.65 1a66A1 LEU 59 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.76 1a66A1 MET 60 H -0.03 0.23 0.05 -0.55 8.47 8.18 1a66A1 MET 60 HA 0.00 0.10 0.97 -0.75 4.52 4.84 1a66A1 MET 60 HB2 -0.00 -0.00 -0.07 -0.04 2.15 2.04 1a66A1 MET 60 HB3 0.01 0.03 0.20 -0.04 2.03 2.23 1a66A1 MET 60 HG2 -0.01 0.02 -0.01 -0.04 2.63 2.58 1a66A1 MET 60 HG3 -0.02 -0.01 -0.01 -0.04 2.56 2.47 1a66A1 MET 60 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.00 1a66A1 LEU 61 H 0.02 0.10 -0.05 -0.55 8.37 7.89 1a66A1 LEU 61 HA 0.03 -0.10 0.48 -0.75 4.35 4.01 1a66A1 LEU 61 HB2 0.04 -0.10 0.00 -0.04 1.64 1.54 1a66A1 LEU 61 HB3 0.05 0.19 0.07 -0.04 1.64 1.91 1a66A1 LEU 61 HG 0.11 0.02 -0.55 -0.04 1.64 1.18 1a66A1 LEU 61 HD13 0.11 0.04 -0.26 -0.04 0.93 0.78 1a66A1 LEU 61 HD23 0.14 -0.01 -0.22 -0.04 0.89 0.76 1a66A1 GLN 62 H 0.05 0.55 0.38 -0.55 8.47 8.90 1a66A1 GLN 62 HA 0.02 0.02 0.95 -0.75 4.36 4.60 1a66A1 GLN 62 HB2 0.01 0.01 -0.01 -0.04 2.15 2.11 1a66A1 GLN 62 HB3 -0.00 -0.05 0.00 -0.04 2.02 1.93 1a66A1 GLN 62 HG2 -0.03 -0.06 -0.07 -0.04 2.40 2.20 1a66A1 GLN 62 HG3 0.00 0.14 -0.42 -0.04 2.39 2.07 1a66A1 GLN 62 HE21 0.04 0.05 0.20 -0.04 6.97 7.21 1a66A1 GLN 62 HE22 0.07 -0.12 -0.27 -0.04 7.69 7.33 1a66A1 LEU 63 H 0.01 0.39 0.08 -0.55 8.37 8.30 1a66A1 LEU 63 HA -0.16 0.10 0.95 -0.75 4.35 4.49 1a66A1 LEU 63 HB2 -0.08 0.08 0.04 -0.04 1.64 1.63 1a66A1 LEU 63 HB3 -0.09 -0.23 0.24 -0.04 1.64 1.52 1a66A1 LEU 63 HG -0.40 0.01 -0.06 -0.04 1.64 1.15 1a66A1 LEU 63 HD13 -0.28 -0.07 -0.29 -0.04 0.93 0.25 1a66A1 LEU 63 HD23 -1.41 0.02 -0.11 -0.04 0.89 -0.66 1a66A1 PHE 64 H -0.17 0.58 0.31 -0.55 8.34 8.51 1a66A1 PHE 64 HA -0.13 0.08 0.96 -0.75 4.62 4.78 1a66A1 PHE 64 HB2 -0.08 0.01 -0.09 -0.04 3.15 2.95 1a66A1 PHE 64 HB3 -0.10 0.10 0.13 -0.04 3.06 3.14 1a66A1 PHE 64 HD2 -0.08 -0.02 0.01 -0.04 7.28 7.15 1a66A1 PHE 64 HE2 -0.04 -0.06 -0.01 -0.04 7.38 7.22 1a66A1 PHE 64 HZ -0.04 -0.08 0.05 -0.04 7.32 7.21 1a66A1 ILE 65 H -0.42 0.36 0.30 -0.55 8.25 7.93 1a66A1 ILE 65 HA -0.56 0.08 0.87 -0.75 4.18 3.81 1a66A1 ILE 65 HB -0.50 0.10 0.17 -0.04 1.89 1.62 1a66A1 ILE 65 HG12 -0.30 -0.05 -0.01 -0.04 1.49 1.09 1a66A1 ILE 65 HG13 -0.17 0.01 -0.02 -0.04 1.21 0.99 1a66A1 ILE 65 HG23 -1.29 -0.04 -0.14 -0.04 0.93 -0.58 1a66A1 ILE 65 HD13 -0.32 -0.02 -0.05 -0.04 0.88 0.45 1a66A1 GLY 66 H -0.51 0.77 0.35 -0.55 8.43 8.50 1a66A1 GLY 66 HA2 -0.39 -0.01 0.78 -0.51 4.01 3.88 1a66A1 GLY 66 HA3 -0.40 0.09 0.31 -0.51 4.01 3.51 1a66A1 THR 67 H -0.10 0.09 0.10 -0.55 8.28 7.82 1a66A1 THR 67 HA -0.16 -0.07 0.48 -0.75 4.39 3.89 1a66A1 THR 67 HB -0.07 0.09 -0.13 -0.04 4.32 4.15 1a66A1 THR 67 HG23 -0.10 0.02 0.08 -0.04 1.22 1.18 1a66A1 ALA 68 H -0.12 0.40 0.21 -0.55 8.40 8.34 1a66A1 ALA 68 HA -0.09 0.17 0.48 -0.75 4.34 4.15 1a66A1 ALA 68 HB3 -0.09 0.06 -0.20 -0.04 1.41 1.14 1a66A1 ASP 69 H -0.06 0.34 -0.04 -0.55 8.40 8.10 1a66A1 ASP 69 HA -0.03 0.09 0.58 -0.75 4.63 4.51 1a66A1 ASP 69 HB2 -0.03 0.12 -0.19 -0.04 2.71 2.57 1a66A1 ASP 69 HB3 -0.02 -0.09 -0.01 -0.04 2.70 2.55 1a66A1 ASP 70 H -0.02 0.04 0.03 -0.55 8.40 7.91 1a66A1 ASP 70 HA -0.02 0.14 0.48 -0.75 4.63 4.47 1a66A1 ASP 70 HB2 -0.01 -0.11 0.20 -0.04 2.71 2.74 1a66A1 ASP 70 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1a66A1 ARG 71 H -0.01 -0.00 0.03 -0.55 8.46 7.92 1a66A1 ARG 71 HA -0.01 0.22 0.72 -0.75 4.34 4.52 1a66A1 ARG 71 HB2 -0.01 0.01 0.05 -0.04 1.90 1.91 1a66A1 ARG 71 HB3 -0.01 -0.12 0.21 -0.04 1.80 1.84 1a66A1 ARG 71 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 1a66A1 ARG 71 HG3 -0.01 0.07 -0.24 -0.04 1.67 1.46 1a66A1 ARG 71 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 1a66A1 ARG 71 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1a66A1 LEU 72 H -0.01 0.00 0.10 -0.55 8.37 7.92 1a66A1 LEU 72 HA -0.00 0.05 0.44 -0.75 4.35 4.09 1a66A1 LEU 72 HB2 -0.00 -0.07 0.11 -0.04 1.64 1.64 1a66A1 LEU 72 HB3 0.00 0.13 0.03 -0.04 1.64 1.76 1a66A1 LEU 72 HG -0.00 -0.08 0.06 -0.04 1.64 1.58 1a66A1 LEU 72 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1a66A1 LEU 72 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1a66A1 LEU 73 H 0.01 0.06 0.13 -0.55 8.37 8.02 1a66A1 LEU 73 HA -0.01 0.09 0.40 -0.75 4.35 4.07 1a66A1 LEU 73 HB2 0.01 -0.00 0.09 -0.04 1.64 1.70 1a66A1 LEU 73 HB3 0.01 0.07 0.05 -0.04 1.64 1.73 1a66A1 LEU 73 HG 0.03 -0.11 0.05 -0.04 1.64 1.57 1a66A1 LEU 73 HD13 0.07 0.03 -0.29 -0.04 0.93 0.70 1a66A1 LEU 73 HD23 0.11 0.01 -0.03 -0.04 0.89 0.94 1a66A1 ARG 74 H -0.02 0.11 0.07 -0.55 8.46 8.07 1a66A1 ARG 74 HA -0.00 0.21 0.79 -0.75 4.34 4.58 1a66A1 ARG 74 HB2 -0.03 -0.08 -0.06 -0.04 1.90 1.69 1a66A1 ARG 74 HB3 -0.03 0.10 -0.03 -0.04 1.80 1.79 1a66A1 ARG 74 HG2 -0.01 0.03 0.08 -0.04 1.67 1.73 1a66A1 ARG 74 HG3 -0.01 -0.00 -0.13 -0.04 1.67 1.48 1a66A1 ARG 74 HD2 -0.03 0.04 0.01 -0.04 3.22 3.20 1a66A1 ARG 74 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.16 1a66A1 PRO 75 HA 0.04 0.05 0.52 -0.51 4.44 4.54 1a66A1 PRO 75 HB2 -0.05 0.15 0.11 -0.04 2.28 2.45 1a66A1 PRO 75 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 1a66A1 PRO 75 HG2 -0.04 0.02 0.15 -0.04 2.03 2.12 1a66A1 PRO 75 HG3 -0.01 0.03 0.11 -0.04 2.03 2.11 1a66A1 PRO 75 HD2 -0.02 0.08 0.18 -0.04 3.68 3.87 1a66A1 PRO 75 HD3 -0.01 0.14 0.19 -0.04 3.65 3.93 1a66A1 HIS 76 H 0.10 0.15 0.29 -0.55 8.41 8.41 1a66A1 HIS 76 HA -0.20 -0.31 0.41 -0.75 4.63 3.78 1a66A1 HIS 76 HB2 -0.22 0.21 0.23 -0.04 3.26 3.44 1a66A1 HIS 76 HB3 -0.06 0.06 0.17 -0.04 3.20 3.33 1a66A1 HIS 76 HD2 -0.26 -0.15 0.01 -0.04 6.97 6.54 1a66A1 HIS 76 HE1 0.03 0.03 -0.36 -0.04 7.75 7.41 1a66A1 ALA 77 H -0.19 -0.07 0.13 -0.55 8.40 7.73 1a66A1 ALA 77 HA -1.07 0.20 0.51 -0.75 4.34 3.22 1a66A1 ALA 77 HB3 -0.28 -0.01 0.15 -0.04 1.41 1.23 1a66A1 PHE 78 H -0.22 0.05 -0.02 -0.55 8.34 7.59 1a66A1 PHE 78 HA -0.24 0.23 0.34 -0.75 4.62 4.19 1a66A1 PHE 78 HB2 -0.05 -0.07 0.08 -0.04 3.15 3.08 1a66A1 PHE 78 HB3 -0.07 0.02 0.08 -0.04 3.06 3.05 1a66A1 PHE 78 HD2 -0.05 -0.04 -0.07 -0.04 7.28 7.08 1a66A1 PHE 78 HE2 -0.04 0.02 -0.05 -0.04 7.38 7.26 1a66A1 PHE 78 HZ -0.04 -0.00 -0.05 -0.04 7.32 7.19 1a66A1 TYR 79 H 0.27 0.12 -0.16 -0.55 8.29 7.98 1a66A1 TYR 79 HA 0.10 0.21 0.35 -0.75 4.56 4.46 1a66A1 TYR 79 HB2 0.52 -0.08 0.06 -0.04 3.06 3.52 1a66A1 TYR 79 HB3 0.06 0.03 0.16 -0.04 2.98 3.20 1a66A1 TYR 79 HD2 0.04 -0.08 -0.09 -0.04 7.15 6.98 1a66A1 TYR 79 HE2 0.02 -0.08 -0.07 -0.04 6.85 6.68 1a66A1 GLN 80 H 0.12 0.58 -0.41 -0.55 8.47 8.21 1a66A1 GLN 80 HA 0.10 0.09 0.54 -0.75 4.36 4.34 1a66A1 GLN 80 HB2 0.06 -0.00 -0.04 -0.04 2.15 2.13 1a66A1 GLN 80 HB3 0.11 0.01 -0.15 -0.04 2.02 1.95 1a66A1 GLN 80 HG2 0.06 0.01 -0.02 -0.04 2.40 2.41 1a66A1 GLN 80 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 1a66A1 GLN 80 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 1a66A1 GLN 80 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 1a66A1 VAL 81 H 0.04 0.24 0.13 -0.55 8.24 8.10 1a66A1 VAL 81 HA -0.08 0.07 0.49 -0.75 4.13 3.85 1a66A1 VAL 81 HB 0.01 0.14 -0.21 -0.04 2.12 2.01 1a66A1 VAL 81 HG13 -0.01 -0.08 -0.41 -0.04 0.97 0.42 1a66A1 VAL 81 HG23 -0.09 -0.03 -0.68 -0.04 0.95 0.11 1a66A1 HIS 82 H -0.00 0.10 -0.04 -0.55 8.41 7.92 1a66A1 HIS 82 HA 0.01 0.15 0.66 -0.75 4.63 4.69 1a66A1 HIS 82 HB2 0.00 -0.01 0.15 -0.04 3.26 3.36 1a66A1 HIS 82 HB3 0.00 0.08 0.10 -0.04 3.20 3.34 1a66A1 HIS 82 HD2 0.02 0.04 -0.20 -0.04 6.97 6.79 1a66A1 HIS 82 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1a66A1 ARG 83 H 0.14 0.21 0.05 -0.55 8.46 8.30 1a66A1 ARG 83 HA 0.04 -0.03 0.42 -0.75 4.34 4.02 1a66A1 ARG 83 HB2 0.01 0.14 0.02 -0.04 1.90 2.03 1a66A1 ARG 83 HB3 0.01 0.12 -0.25 -0.04 1.80 1.64 1a66A1 ARG 83 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 1a66A1 ARG 83 HG3 0.03 -0.08 0.06 -0.04 1.67 1.64 1a66A1 ARG 83 HD2 0.01 -0.02 -0.35 -0.04 3.22 2.82 1a66A1 ARG 83 HD3 -0.01 0.01 -0.14 -0.04 3.22 3.05 1a66A1 ILE 84 H 0.03 0.11 -0.39 -0.55 8.25 7.45 1a66A1 ILE 84 HA 0.02 0.08 0.31 -0.75 4.18 3.84 1a66A1 ILE 84 HB 0.02 0.25 -0.09 -0.04 1.89 2.04 1a66A1 ILE 84 HG12 0.01 0.39 0.17 -0.04 1.49 2.02 1a66A1 ILE 84 HG13 0.01 -0.17 -0.16 -0.04 1.21 0.85 1a66A1 ILE 84 HG23 0.01 -0.05 -0.42 -0.04 0.93 0.43 1a66A1 ILE 84 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 1a66A1 THR 85 H 0.02 0.21 -0.16 -0.55 8.28 7.80 1a66A1 THR 85 HA 0.02 0.01 0.33 -0.75 4.39 3.99 1a66A1 THR 85 HB 0.03 0.09 0.02 -0.04 4.32 4.42 1a66A1 THR 85 HG23 0.03 -0.04 -0.62 -0.04 1.22 0.55 1a66A1 GLY 86 H 0.01 0.16 0.12 -0.55 8.43 8.17 1a66A1 GLY 86 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 1a66A1 GLY 86 HA3 0.01 0.24 0.97 -0.51 4.01 4.72 1a66A1 LYS 87 H 0.00 0.03 0.17 -0.55 8.42 8.07 1a66A1 LYS 87 HA 0.00 0.24 0.91 -0.75 4.32 4.72 1a66A1 LYS 87 HB2 0.00 0.04 0.04 -0.04 1.87 1.92 1a66A1 LYS 87 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 1a66A1 LYS 87 HG2 -0.00 -0.22 0.13 -0.04 1.46 1.34 1a66A1 LYS 87 HG3 -0.00 0.06 -0.10 -0.04 1.46 1.38 1a66A1 LYS 87 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1a66A1 LYS 87 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.62 1a66A1 LYS 87 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1a66A1 LYS 87 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1a66A1 THR 88 H -0.00 -0.04 0.06 -0.55 8.28 7.75 1a66A1 THR 88 HA -0.00 0.14 0.41 -0.75 4.39 4.19 1a66A1 THR 88 HB -0.00 0.17 -0.18 -0.04 4.32 4.26 1a66A1 THR 88 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.17 1a66A1 VAL 89 H 0.00 0.21 -0.06 -0.55 8.24 7.84 1a66A1 VAL 89 HA -0.00 0.20 0.91 -0.75 4.13 4.48 1a66A1 VAL 89 HB 0.01 0.30 0.26 -0.04 2.12 2.64 1a66A1 VAL 89 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.91 1a66A1 VAL 89 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.86 1a66A1 SER 90 H -0.00 0.28 -0.22 -0.55 8.46 7.97 1a66A1 SER 90 HA -0.00 0.19 0.73 -0.75 4.49 4.65 1a66A1 SER 90 HB2 -0.01 0.05 0.12 -0.04 3.95 4.07 1a66A1 SER 90 HB3 -0.02 0.05 0.03 -0.04 3.93 3.95 1a66A1 THR 91 H 0.01 0.14 -0.39 -0.55 8.28 7.49 1a66A1 THR 91 HA 0.01 0.06 0.41 -0.75 4.39 4.11 1a66A1 THR 91 HB 0.02 0.00 0.11 -0.04 4.32 4.42 1a66A1 THR 91 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1a66A1 THR 92 H 0.03 0.11 -0.14 -0.55 8.28 7.73 1a66A1 THR 92 HA 0.05 0.15 0.60 -0.75 4.39 4.43 1a66A1 THR 92 HB 0.05 -0.13 0.11 -0.04 4.32 4.30 1a66A1 THR 92 HG23 0.06 0.01 -0.15 -0.04 1.22 1.10 1a66A1 SER 93 H 0.04 0.27 0.07 -0.55 8.46 8.29 1a66A1 SER 93 HA 0.07 0.17 0.66 -0.75 4.49 4.64 1a66A1 SER 93 HB2 0.02 0.02 0.00 -0.04 3.95 3.96 1a66A1 SER 93 HB3 0.03 -0.02 -0.18 -0.04 3.93 3.72 1a66A1 HIS 94 H 0.09 0.23 0.21 -0.55 8.41 8.40 1a66A1 HIS 94 HA 0.01 0.04 0.54 -0.75 4.63 4.46 1a66A1 HIS 94 HB2 0.02 0.17 -0.41 -0.04 3.26 3.00 1a66A1 HIS 94 HB3 0.01 -0.17 0.02 -0.04 3.20 3.02 1a66A1 HIS 94 HD2 0.00 -0.01 0.21 -0.04 6.97 7.12 1a66A1 HIS 94 HE1 0.00 -0.03 0.04 -0.04 7.75 7.72 1a66A1 GLU 95 H 0.26 0.22 0.28 -0.55 8.60 8.81 1a66A1 GLU 95 HA 0.09 0.20 0.99 -0.75 4.29 4.81 1a66A1 GLU 95 HB2 0.09 -0.04 0.17 -0.04 2.09 2.26 1a66A1 GLU 95 HB3 0.07 0.13 -0.02 -0.04 1.99 2.13 1a66A1 GLU 95 HG2 0.06 -0.07 0.13 -0.04 2.34 2.42 1a66A1 GLU 95 HG3 0.08 -0.06 -0.09 -0.04 2.34 2.22 1a66A1 ALA 96 H 0.07 0.17 0.18 -0.55 8.40 8.27 1a66A1 ALA 96 HA 0.06 0.09 0.72 -0.75 4.34 4.45 1a66A1 ALA 96 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1a66A1 ILE 97 H 0.08 0.11 0.10 -0.55 8.25 7.99 1a66A1 ILE 97 HA 0.09 0.04 0.60 -0.75 4.18 4.15 1a66A1 ILE 97 HB 0.08 -0.01 0.10 -0.04 1.89 2.02 1a66A1 ILE 97 HG12 0.13 -0.02 0.06 -0.04 1.49 1.62 1a66A1 ILE 97 HG13 0.13 0.01 -0.01 -0.04 1.21 1.30 1a66A1 ILE 97 HG23 0.07 0.00 -0.02 -0.04 0.93 0.94 1a66A1 ILE 97 HD13 0.09 -0.00 -0.00 -0.04 0.88 0.92 1a66A1 LEU 98 H 0.08 0.57 0.41 -0.55 8.37 8.90 1a66A1 LEU 98 HA 0.05 0.14 0.73 -0.75 4.35 4.51 1a66A1 LEU 98 HB2 0.06 0.09 -0.28 -0.04 1.64 1.48 1a66A1 LEU 98 HB3 0.09 -0.06 -0.23 -0.04 1.64 1.39 1a66A1 LEU 98 HG 0.03 -0.12 0.12 -0.04 1.64 1.63 1a66A1 LEU 98 HD13 0.03 0.01 -0.07 -0.04 0.93 0.85 1a66A1 LEU 98 HD23 0.05 0.01 -0.23 -0.04 0.89 0.68 1a66A1 SER 99 H 0.04 0.16 0.07 -0.55 8.46 8.18 1a66A1 SER 99 HA 0.05 -0.00 0.40 -0.75 4.49 4.18 1a66A1 SER 99 HB2 0.03 -0.01 0.18 -0.04 3.95 4.11 1a66A1 SER 99 HB3 0.03 0.07 0.10 -0.04 3.93 4.10 1a66A1 ASN 100 H 0.07 0.16 0.41 -0.55 8.53 8.63 1a66A1 ASN 100 HA 0.16 -0.09 0.38 -0.75 4.76 4.46 1a66A1 ASN 100 HB2 0.04 0.23 0.19 -0.04 2.88 3.30 1a66A1 ASN 100 HB3 0.13 0.07 0.25 -0.04 2.79 3.19 1a66A1 ASN 100 HD21 0.07 0.08 -0.12 -0.04 7.03 7.02 1a66A1 ASN 100 HD22 0.08 0.00 -0.08 -0.04 7.74 7.70 1a66A1 THR 101 H 0.08 0.47 -0.15 -0.55 8.28 8.13 1a66A1 THR 101 HA 0.22 0.08 0.41 -0.75 4.39 4.34 1a66A1 THR 101 HB 0.11 -0.12 -0.34 -0.04 4.32 3.92 1a66A1 THR 101 HG23 0.27 -0.02 -0.08 -0.04 1.22 1.35 1a66A1 LYS 102 H 0.29 0.25 0.10 -0.55 8.42 8.50 1a66A1 LYS 102 HA 0.11 0.24 0.75 -0.75 4.32 4.67 1a66A1 LYS 102 HB2 0.09 -0.02 -0.01 -0.04 1.87 1.89 1a66A1 LYS 102 HB3 0.17 -0.06 -0.42 -0.04 1.79 1.44 1a66A1 LYS 102 HG2 0.26 -0.08 -0.42 -0.04 1.46 1.18 1a66A1 LYS 102 HG3 -0.06 -0.07 -0.05 -0.04 1.46 1.24 1a66A1 LYS 102 HD2 0.08 0.08 0.08 -0.04 1.69 1.88 1a66A1 LYS 102 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1a66A1 LYS 102 HE2 -0.02 -0.08 -0.29 -0.04 2.99 2.56 1a66A1 LYS 102 HE3 0.03 0.07 -0.45 -0.04 2.99 2.59 1a66A1 VAL 103 H 0.07 0.30 0.16 -0.55 8.24 8.22 1a66A1 VAL 103 HA 0.01 0.02 0.78 -0.75 4.13 4.19 1a66A1 VAL 103 HB 0.05 0.15 0.03 -0.04 2.12 2.31 1a66A1 VAL 103 HG13 0.23 0.04 0.05 -0.04 0.97 1.24 1a66A1 VAL 103 HG23 0.05 -0.02 0.03 -0.04 0.95 0.98 1a66A1 LEU 104 H -0.03 0.16 -0.01 -0.55 8.37 7.95 1a66A1 LEU 104 HA 0.05 0.18 0.89 -0.75 4.35 4.71 1a66A1 LEU 104 HB2 -0.03 -0.11 0.15 -0.04 1.64 1.62 1a66A1 LEU 104 HB3 0.04 0.11 0.10 -0.04 1.64 1.85 1a66A1 LEU 104 HG 0.02 -0.09 -0.16 -0.04 1.64 1.36 1a66A1 LEU 104 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1a66A1 LEU 104 HD23 0.04 0.03 0.04 -0.04 0.89 0.95 1a66A1 GLU 105 H 0.08 0.11 -0.22 -0.55 8.60 8.02 1a66A1 GLU 105 HA 0.02 0.01 0.52 -0.75 4.29 4.08 1a66A1 GLU 105 HB2 -0.07 -0.04 -0.04 -0.04 2.09 1.89 1a66A1 GLU 105 HB3 -0.07 0.05 -0.02 -0.04 1.99 1.90 1a66A1 GLU 105 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.15 1a66A1 GLU 105 HG3 0.01 0.02 -0.16 -0.04 2.34 2.16 1a66A1 ILE 106 H 0.03 0.53 0.09 -0.55 8.25 8.35 1a66A1 ILE 106 HA 0.09 0.09 0.45 -0.75 4.18 4.06 1a66A1 ILE 106 HB 0.08 -0.02 -0.16 -0.04 1.89 1.75 1a66A1 ILE 106 HG12 0.07 -0.02 -0.33 -0.04 1.49 1.17 1a66A1 ILE 106 HG13 0.08 -0.04 -0.20 -0.04 1.21 1.01 1a66A1 ILE 106 HG23 0.09 -0.01 -0.29 -0.04 0.93 0.69 1a66A1 ILE 106 HD13 0.17 -0.02 -0.24 -0.04 0.88 0.74 1a66A1 PRO 107 HA 0.02 0.01 0.62 -0.51 4.44 4.57 1a66A1 PRO 107 HB2 0.03 0.05 -0.03 -0.04 2.28 2.29 1a66A1 PRO 107 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1a66A1 PRO 107 HG2 0.08 0.03 0.07 -0.04 2.03 2.18 1a66A1 PRO 107 HG3 0.05 0.02 0.01 -0.04 2.03 2.06 1a66A1 PRO 107 HD2 0.11 0.09 0.02 -0.04 3.68 3.86 1a66A1 PRO 107 HD3 0.06 0.10 -0.18 -0.04 3.65 3.59 1a66A1 LEU 108 H 0.02 0.47 0.33 -0.55 8.37 8.64 1a66A1 LEU 108 HA 0.03 0.10 0.64 -0.75 4.35 4.36 1a66A1 LEU 108 HB2 0.02 -0.10 0.21 -0.04 1.64 1.73 1a66A1 LEU 108 HB3 0.03 0.09 0.05 -0.04 1.64 1.76 1a66A1 LEU 108 HG 0.02 -0.08 -0.05 -0.04 1.64 1.49 1a66A1 LEU 108 HD13 0.03 0.01 -0.19 -0.04 0.93 0.75 1a66A1 LEU 108 HD23 0.04 -0.05 -0.24 -0.04 0.89 0.59 1a66A1 LEU 109 H 0.03 0.12 0.18 -0.55 8.37 8.15 1a66A1 LEU 109 HA 0.02 0.12 0.47 -0.75 4.35 4.22 1a66A1 LEU 109 HB2 0.02 0.04 0.15 -0.04 1.64 1.81 1a66A1 LEU 109 HB3 0.02 -0.12 -0.03 -0.04 1.64 1.47 1a66A1 LEU 109 HG 0.02 0.01 0.10 -0.04 1.64 1.73 1a66A1 LEU 109 HD13 0.03 0.03 0.00 -0.04 0.93 0.95 1a66A1 LEU 109 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 1a66A1 PRO 110 HA 0.02 0.21 0.44 -0.51 4.44 4.60 1a66A1 PRO 110 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 1a66A1 PRO 110 HB3 0.02 0.11 0.10 -0.04 2.02 2.21 1a66A1 PRO 110 HG2 0.01 -0.06 0.15 -0.04 2.03 2.09 1a66A1 PRO 110 HG3 0.01 0.09 0.11 -0.04 2.03 2.21 1a66A1 PRO 110 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 1a66A1 PRO 110 HD3 0.02 0.19 0.22 -0.04 3.65 4.03 1a66A1 GLU 111 H 0.01 0.17 0.04 -0.55 8.60 8.27 1a66A1 GLU 111 HA 0.01 0.21 0.84 -0.75 4.29 4.59 1a66A1 GLU 111 HB2 0.01 0.01 0.18 -0.04 2.09 2.24 1a66A1 GLU 111 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 1a66A1 GLU 111 HG2 0.01 -0.04 0.11 -0.04 2.34 2.38 1a66A1 GLU 111 HG3 0.01 0.01 0.16 -0.04 2.34 2.48 1a66A1 ASN 112 H 0.02 0.34 -0.54 -0.55 8.53 7.80 1a66A1 ASN 112 HA 0.01 0.25 0.81 -0.75 4.76 5.08 1a66A1 ASN 112 HB2 0.02 -0.03 -0.05 -0.04 2.88 2.77 1a66A1 ASN 112 HB3 0.02 0.04 0.18 -0.04 2.79 2.99 1a66A1 ASN 112 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 1a66A1 ASN 112 HD22 0.02 0.02 0.06 -0.04 7.74 7.79 1a66A1 SER 113 H 0.01 0.13 -0.35 -0.55 8.46 7.71 1a66A1 SER 113 HA 0.02 0.05 0.24 -0.75 4.49 4.05 1a66A1 SER 113 HB2 0.02 0.13 0.08 -0.04 3.95 4.14 1a66A1 SER 113 HB3 0.02 -0.00 0.10 -0.04 3.93 4.01 1a66A1 MET 114 H 0.02 -0.04 -0.39 -0.55 8.47 7.52 1a66A1 MET 114 HA 0.03 0.03 0.25 -0.75 4.52 4.08 1a66A1 MET 114 HB2 0.04 -0.06 0.21 -0.04 2.15 2.29 1a66A1 MET 114 HB3 0.03 0.04 0.05 -0.04 2.03 2.11 1a66A1 MET 114 HG2 0.04 0.31 -0.03 -0.04 2.63 2.91 1a66A1 MET 114 HG3 0.04 0.23 0.11 -0.04 2.56 2.90 1a66A1 MET 114 HE3 0.05 -0.01 -0.06 -0.04 2.10 2.04 1a66A1 ARG 115 H 0.03 0.18 -0.31 -0.55 8.46 7.81 1a66A1 ARG 115 HA 0.03 0.16 0.97 -0.75 4.34 4.75 1a66A1 ARG 115 HB2 0.02 0.14 -0.04 -0.04 1.90 1.98 1a66A1 ARG 115 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 1a66A1 ARG 115 HG2 0.02 -0.15 -0.02 -0.04 1.67 1.48 1a66A1 ARG 115 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 1a66A1 ARG 115 HD2 0.02 0.05 -0.02 -0.04 3.22 3.22 1a66A1 ARG 115 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 1a66A1 ALA 116 H 0.03 0.19 0.09 -0.55 8.40 8.17 1a66A1 ALA 116 HA 0.04 0.10 0.67 -0.75 4.34 4.40 1a66A1 ALA 116 HB3 0.05 0.06 -0.01 -0.04 1.41 1.47 1a66A1 VAL 117 H 0.03 0.11 0.05 -0.55 8.24 7.89 1a66A1 VAL 117 HA 0.05 0.01 0.72 -0.75 4.13 4.16 1a66A1 VAL 117 HB 0.02 -0.05 0.07 -0.04 2.12 2.12 1a66A1 VAL 117 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 1a66A1 VAL 117 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 1a66A1 ILE 118 H 0.07 0.66 0.35 -0.55 8.25 8.79 1a66A1 ILE 118 HA 0.07 0.09 0.83 -0.75 4.18 4.41 1a66A1 ILE 118 HB 0.09 0.10 0.25 -0.04 1.89 2.29 1a66A1 ILE 118 HG12 0.10 0.08 -0.27 -0.04 1.49 1.37 1a66A1 ILE 118 HG13 0.10 0.01 -0.25 -0.04 1.21 1.03 1a66A1 ILE 118 HG23 0.08 -0.03 -0.05 -0.04 0.93 0.89 1a66A1 ILE 118 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.93 1a66A1 ASP 119 H 0.04 0.18 0.12 -0.55 8.40 8.19 1a66A1 ASP 119 HA 0.05 0.17 0.66 -0.75 4.63 4.76 1a66A1 ASP 119 HB2 0.02 -0.06 -0.10 -0.04 2.71 2.53 1a66A1 ASP 119 HB3 0.02 -0.02 0.26 -0.04 2.70 2.92 1a66A1 CYS 120 H 0.04 0.06 0.10 -0.55 8.50 8.15 1a66A1 CYS 120 HA 0.02 0.12 0.55 -0.75 4.58 4.52 1a66A1 CYS 120 HB2 0.01 0.28 -0.16 -0.04 2.97 3.06 1a66A1 CYS 120 HB3 0.01 -0.02 0.04 -0.04 2.97 2.96 1a66A1 ALA 121 H 0.04 0.18 -0.02 -0.55 8.40 8.05 1a66A1 ALA 121 HA 0.04 0.21 0.86 -0.75 4.34 4.69 1a66A1 ALA 121 HB3 0.05 0.03 -0.02 -0.04 1.41 1.42 1a66A1 GLY 122 H 0.03 0.15 -0.11 -0.55 8.43 7.95 1a66A1 GLY 122 HA2 0.03 0.03 0.73 -0.51 4.01 4.28 1a66A1 GLY 122 HA3 0.01 0.05 0.22 -0.51 4.01 3.78 1a66A1 ILE 123 H -0.01 -0.05 0.15 -0.55 8.25 7.78 1a66A1 ILE 123 HA -0.07 0.25 0.76 -0.75 4.18 4.36 1a66A1 ILE 123 HB 0.13 0.16 -0.18 -0.04 1.89 1.96 1a66A1 ILE 123 HG12 0.43 -0.03 -0.19 -0.04 1.49 1.66 1a66A1 ILE 123 HG13 -0.49 -0.01 -0.07 -0.04 1.21 0.60 1a66A1 ILE 123 HG23 -0.01 -0.05 -0.33 -0.04 0.93 0.51 1a66A1 ILE 123 HD13 0.19 0.03 -0.09 -0.04 0.88 0.97 1a66A1 LEU 124 H -0.50 0.24 -0.04 -0.55 8.37 7.53 1a66A1 LEU 124 HA -0.22 0.06 0.75 -0.75 4.35 4.18 1a66A1 LEU 124 HB2 -0.15 -0.01 -0.19 -0.04 1.64 1.25 1a66A1 LEU 124 HB3 -0.20 0.09 -0.18 -0.04 1.64 1.32 1a66A1 LEU 124 HG -0.23 0.02 -0.11 -0.04 1.64 1.28 1a66A1 LEU 124 HD13 -0.10 -0.00 -0.11 -0.04 0.93 0.67 1a66A1 LEU 124 HD23 -0.10 -0.07 -0.33 -0.04 0.89 0.35 1a66A1 LYS 125 H -0.31 0.66 0.07 -0.55 8.42 8.28 1a66A1 LYS 125 HA -0.07 0.09 0.60 -0.75 4.32 4.18 1a66A1 LYS 125 HB2 -0.14 0.05 -0.04 -0.04 1.87 1.70 1a66A1 LYS 125 HB3 -0.75 0.04 0.02 -0.04 1.79 1.05 1a66A1 LYS 125 HG2 -0.26 -0.11 -0.31 -0.04 1.46 0.74 1a66A1 LYS 125 HG3 0.02 -0.09 0.06 -0.04 1.46 1.41 1a66A1 LYS 125 HD2 0.08 0.04 0.04 -0.04 1.69 1.80 1a66A1 LYS 125 HD3 0.21 -0.05 -0.02 -0.04 1.68 1.77 1a66A1 LYS 125 HE2 0.11 -0.01 0.08 -0.04 2.99 3.14 1a66A1 LYS 125 HE3 0.12 0.15 0.12 -0.04 2.99 3.34 1a66A1 LEU 126 H 0.11 0.18 0.05 -0.55 8.37 8.16 1a66A1 LEU 126 HA -0.02 0.16 0.66 -0.75 4.35 4.40 1a66A1 LEU 126 HB2 0.20 0.03 0.13 -0.04 1.64 1.96 1a66A1 LEU 126 HB3 0.36 0.05 -0.07 -0.04 1.64 1.93 1a66A1 LEU 126 HG 0.41 -0.19 -0.04 -0.04 1.64 1.78 1a66A1 LEU 126 HD13 0.32 -0.00 -0.73 -0.04 0.93 0.47 1a66A1 LEU 126 HD23 0.39 0.02 -0.01 -0.04 0.89 1.24 1a66A1 ARG 127 H -0.18 0.23 0.07 -0.55 8.46 8.02 1a66A1 ARG 127 HA 0.08 0.04 0.36 -0.75 4.34 4.07 1a66A1 ARG 127 HB2 0.24 0.05 0.12 -0.04 1.90 2.26 1a66A1 ARG 127 HB3 -0.03 0.05 0.19 -0.04 1.80 1.97 1a66A1 ARG 127 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.66 1a66A1 ARG 127 HG3 0.04 -0.13 -0.26 -0.04 1.67 1.28 1a66A1 ARG 127 HD2 0.03 0.06 -0.00 -0.04 3.22 3.27 1a66A1 ARG 127 HD3 0.07 0.03 0.00 -0.04 3.22 3.28 1a66A1 ASN 128 H 0.06 0.23 0.32 -0.55 8.53 8.59 1a66A1 ASN 128 HA 0.04 0.08 0.30 -0.75 4.76 4.42 1a66A1 ASN 128 HB2 0.05 -0.07 0.15 -0.04 2.88 2.97 1a66A1 ASN 128 HB3 0.04 -0.02 -0.12 -0.04 2.79 2.65 1a66A1 ASN 128 HD21 0.06 -0.01 0.05 -0.04 7.03 7.08 1a66A1 ASN 128 HD22 0.06 0.03 -0.08 -0.04 7.74 7.71 1a66A1 SER 129 H 0.04 0.12 -0.12 -0.55 8.46 7.95 1a66A1 SER 129 HA 0.01 0.08 0.33 -0.75 4.49 4.15 1a66A1 SER 129 HB2 0.01 0.07 0.02 -0.04 3.95 4.00 1a66A1 SER 129 HB3 0.02 0.03 0.10 -0.04 3.93 4.03 1a66A1 ASP 130 H -0.02 0.13 -0.40 -0.55 8.40 7.56 1a66A1 ASP 130 HA -0.05 0.06 0.47 -0.75 4.63 4.36 1a66A1 ASP 130 HB2 -0.09 0.09 0.11 -0.04 2.71 2.77 1a66A1 ASP 130 HB3 -0.13 0.03 -0.02 -0.04 2.70 2.54 1a66A1 ILE 131 H -0.08 0.36 -0.18 -0.55 8.25 7.80 1a66A1 ILE 131 HA -0.16 0.07 0.36 -0.75 4.18 3.69 1a66A1 ILE 131 HB 0.04 0.02 0.06 -0.04 1.89 1.97 1a66A1 ILE 131 HG12 -0.12 0.24 -0.43 -0.04 1.49 1.14 1a66A1 ILE 131 HG13 0.13 -0.05 -0.18 -0.04 1.21 1.07 1a66A1 ILE 131 HG23 0.34 -0.09 0.03 -0.04 0.93 1.16 1a66A1 ILE 131 HD13 -1.04 -0.02 -0.18 -0.04 0.88 -0.39 1a66A1 GLU 132 H -0.02 0.24 -0.72 -0.55 8.60 7.55 1a66A1 GLU 132 HA 0.02 0.07 0.66 -0.75 4.29 4.28 1a66A1 GLU 132 HB2 0.00 0.19 0.17 -0.04 2.09 2.42 1a66A1 GLU 132 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1a66A1 GLU 132 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.24 1a66A1 GLU 132 HG3 0.02 -0.02 -0.20 -0.04 2.34 2.10 1a66A1 LEU 133 H -0.01 0.20 0.03 -0.55 8.37 8.04 1a66A1 LEU 133 HA -0.00 0.18 0.66 -0.75 4.35 4.44 1a66A1 LEU 133 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 1a66A1 LEU 133 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 1a66A1 LEU 133 HG -0.02 0.08 0.07 -0.04 1.64 1.73 1a66A1 LEU 133 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1a66A1 LEU 133 HD23 -0.01 0.03 0.02 -0.04 0.89 0.88 1a66A1 ARG 134 H -0.03 0.22 -0.24 -0.55 8.46 7.86 1a66A1 ARG 134 HA -0.05 -0.15 0.33 -0.75 4.34 3.72 1a66A1 ARG 134 HB2 -0.05 -0.02 -0.02 -0.04 1.90 1.77 1a66A1 ARG 134 HB3 -0.02 0.03 -0.18 -0.04 1.80 1.60 1a66A1 ARG 134 HG2 -0.12 -0.08 -0.01 -0.04 1.67 1.42 1a66A1 ARG 134 HG3 -0.21 0.01 -0.30 -0.04 1.67 1.14 1a66A1 ARG 134 HD2 -0.60 -0.09 -0.12 -0.04 3.22 2.36 1a66A1 ARG 134 HD3 -0.14 0.03 -0.10 -0.04 3.22 2.96 1a66A1 LYS 135 H -0.02 -0.02 0.14 -0.55 8.42 7.96 1a66A1 LYS 135 HA -0.00 0.00 0.42 -0.75 4.32 3.99 1a66A1 LYS 135 HB2 -0.00 -0.00 0.08 -0.04 1.87 1.90 1a66A1 LYS 135 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.80 1a66A1 LYS 135 HG2 -0.01 -0.00 0.07 -0.04 1.46 1.47 1a66A1 LYS 135 HG3 -0.01 0.02 0.16 -0.04 1.46 1.58 1a66A1 LYS 135 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1a66A1 LYS 135 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.64 1a66A1 LYS 135 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.91 1a66A1 LYS 135 HE3 -0.02 -0.05 0.09 -0.04 2.99 2.96 1a66A1 GLY 136 H 0.01 0.07 0.21 -0.55 8.43 8.16 1a66A1 GLY 136 HA2 0.01 -0.02 0.37 -0.51 4.01 3.87 1a66A1 GLY 136 HA3 0.01 -0.03 0.40 -0.51 4.01 3.89 1a66A1 GLU 137 H 0.02 0.20 0.01 -0.55 8.60 8.29 1a66A1 GLU 137 HA 0.06 0.12 0.78 -0.75 4.29 4.49 1a66A1 GLU 137 HB2 0.04 0.15 -0.41 -0.04 2.09 1.82 1a66A1 GLU 137 HB3 0.07 0.04 -0.25 -0.04 1.99 1.80 1a66A1 GLU 137 HG2 0.26 -0.08 -0.06 -0.04 2.34 2.41 1a66A1 GLU 137 HG3 0.16 -0.10 0.10 -0.04 2.34 2.46 1a66A1 THR 138 H 0.07 0.09 0.06 -0.55 8.28 7.95 1a66A1 THR 138 HA 0.03 0.13 0.68 -0.75 4.39 4.47 1a66A1 THR 138 HB 0.03 -0.05 0.25 -0.04 4.32 4.50 1a66A1 THR 138 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1a66A1 ASP 139 H 0.05 0.14 0.12 -0.55 8.40 8.17 1a66A1 ASP 139 HA 0.07 0.30 0.43 -0.75 4.63 4.68 1a66A1 ASP 139 HB2 0.03 0.47 0.29 -0.04 2.71 3.46 1a66A1 ASP 139 HB3 0.03 -0.08 -0.11 -0.04 2.70 2.50 1a66A1 ILE 140 H 0.09 0.20 0.07 -0.55 8.25 8.05 1a66A1 ILE 140 HA 0.03 0.22 0.84 -0.75 4.18 4.52 1a66A1 ILE 140 HB 0.18 -0.04 0.05 -0.04 1.89 2.04 1a66A1 ILE 140 HG12 0.08 -0.11 0.13 -0.04 1.49 1.54 1a66A1 ILE 140 HG13 0.03 0.21 0.33 -0.04 1.21 1.75 1a66A1 ILE 140 HG23 0.11 0.01 -0.08 -0.04 0.93 0.92 1a66A1 ILE 140 HD13 -0.04 -0.02 0.12 -0.04 0.88 0.89 1a66A1 GLY 141 H 0.04 0.02 -0.21 -0.55 8.43 7.73 1a66A1 GLY 141 HA2 0.02 -0.00 0.34 -0.51 4.01 3.87 1a66A1 GLY 141 HA3 0.02 0.14 0.38 -0.51 4.01 4.04 1a66A1 ARG 142 H 0.02 0.18 0.10 -0.55 8.46 8.21 1a66A1 ARG 142 HA 0.03 0.06 0.38 -0.75 4.34 4.07 1a66A1 ARG 142 HB2 0.02 -0.00 0.12 -0.04 1.90 1.99 1a66A1 ARG 142 HB3 0.02 0.06 -0.03 -0.04 1.80 1.81 1a66A1 ARG 142 HG2 0.03 -0.01 0.10 -0.04 1.67 1.75 1a66A1 ARG 142 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.64 1a66A1 ARG 142 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 1a66A1 ARG 142 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 1a66A1 LYS 143 H 0.02 0.01 -0.48 -0.55 8.42 7.43 1a66A1 LYS 143 HA 0.03 0.19 0.80 -0.75 4.32 4.59 1a66A1 LYS 143 HB2 0.02 -0.06 0.02 -0.04 1.87 1.80 1a66A1 LYS 143 HB3 0.02 0.05 0.17 -0.04 1.79 1.99 1a66A1 LYS 143 HG2 0.02 0.08 -0.02 -0.04 1.46 1.50 1a66A1 LYS 143 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 1a66A1 LYS 143 HD2 0.02 0.03 0.05 -0.04 1.69 1.75 1a66A1 LYS 143 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1a66A1 LYS 143 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1a66A1 LYS 143 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1a66A1 ASN 144 H 0.03 0.38 -0.39 -0.55 8.53 8.01 1a66A1 ASN 144 HA 0.01 0.17 0.90 -0.75 4.76 5.09 1a66A1 ASN 144 HB2 0.01 -0.18 0.02 -0.04 2.88 2.69 1a66A1 ASN 144 HB3 0.01 0.26 0.42 -0.04 2.79 3.43 1a66A1 ASN 144 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 1a66A1 ASN 144 HD22 -0.02 0.01 0.00 -0.04 7.74 7.69 1a66A1 THR 145 H 0.03 0.21 -0.19 -0.55 8.28 7.78 1a66A1 THR 145 HA 0.05 0.18 0.79 -0.75 4.39 4.65 1a66A1 THR 145 HB 0.09 -0.06 0.10 -0.04 4.32 4.41 1a66A1 THR 145 HG23 0.09 -0.01 0.03 -0.04 1.22 1.30 1a66A1 ARG 146 H -0.02 0.27 -0.41 -0.55 8.46 7.74 1a66A1 ARG 146 HA -0.06 0.29 1.07 -0.75 4.34 4.89 1a66A1 ARG 146 HB2 -0.05 0.00 0.06 -0.04 1.90 1.87 1a66A1 ARG 146 HB3 -0.06 0.21 0.04 -0.04 1.80 1.95 1a66A1 ARG 146 HG2 0.00 0.07 -0.06 -0.04 1.67 1.64 1a66A1 ARG 146 HG3 0.01 -0.13 -0.65 -0.04 1.67 0.87 1a66A1 ARG 146 HD2 0.01 -0.18 -0.04 -0.04 3.22 2.97 1a66A1 ARG 146 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 1a66A1 VAL 147 H -0.22 0.47 0.23 -0.55 8.24 8.17 1a66A1 VAL 147 HA -0.20 -0.15 1.01 -0.75 4.13 4.03 1a66A1 VAL 147 HB -0.41 -0.02 0.01 -0.04 2.12 1.66 1a66A1 VAL 147 HG13 -0.52 -0.03 -0.20 -0.04 0.97 0.18 1a66A1 VAL 147 HG23 -0.76 0.00 -0.11 -0.04 0.95 0.04 1a66A1 ARG 148 H -0.25 0.28 0.00 -0.55 8.46 7.93 1a66A1 ARG 148 HA -0.15 0.12 0.87 -0.75 4.34 4.43 1a66A1 ARG 148 HB2 -0.14 0.33 -0.14 -0.04 1.90 1.91 1a66A1 ARG 148 HB3 -0.11 0.02 -0.03 -0.04 1.80 1.64 1a66A1 ARG 148 HG2 -0.11 -0.00 -0.09 -0.04 1.67 1.43 1a66A1 ARG 148 HG3 -0.08 -0.00 -0.01 -0.04 1.67 1.54 1a66A1 ARG 148 HD2 -0.06 0.14 -0.02 -0.04 3.22 3.23 1a66A1 ARG 148 HD3 -0.06 -0.09 -0.04 -0.04 3.22 2.98 1a66A1 LEU 149 H -0.08 0.38 0.14 -0.55 8.37 8.26 1a66A1 LEU 149 HA -0.28 0.08 0.95 -0.75 4.35 4.35 1a66A1 LEU 149 HB2 0.07 0.01 0.14 -0.04 1.64 1.82 1a66A1 LEU 149 HB3 -0.12 -0.01 -0.04 -0.04 1.64 1.43 1a66A1 LEU 149 HG -0.15 -0.03 -0.24 -0.04 1.64 1.19 1a66A1 LEU 149 HD13 0.04 0.03 -0.08 -0.04 0.93 0.89 1a66A1 LEU 149 HD23 -0.24 -0.00 -0.08 -0.04 0.89 0.53 1a66A1 VAL 150 H -0.35 0.40 0.27 -0.55 8.24 8.01 1a66A1 VAL 150 HA 0.06 0.40 1.16 -0.75 4.13 4.99 1a66A1 VAL 150 HB 0.05 0.08 0.21 -0.04 2.12 2.42 1a66A1 VAL 150 HG13 0.13 0.02 -0.12 -0.04 0.97 0.96 1a66A1 VAL 150 HG23 -0.10 0.01 -0.27 -0.04 0.95 0.54 1a66A1 PHE 151 H 0.39 0.42 0.14 -0.55 8.34 8.74 1a66A1 PHE 151 HA 0.04 0.09 0.83 -0.75 4.62 4.82 1a66A1 PHE 151 HB2 0.02 -0.07 0.10 -0.04 3.15 3.15 1a66A1 PHE 151 HB3 0.02 0.03 -0.09 -0.04 3.06 2.99 1a66A1 PHE 151 HD2 0.00 0.06 -0.16 -0.04 7.28 7.14 1a66A1 PHE 151 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.21 1a66A1 PHE 151 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1a66A1 ARG 152 H 0.09 0.61 0.37 -0.55 8.46 8.97 1a66A1 ARG 152 HA 0.09 0.27 0.98 -0.75 4.34 4.93 1a66A1 ARG 152 HB2 0.04 -0.04 0.10 -0.04 1.90 1.96 1a66A1 ARG 152 HB3 0.04 0.05 0.08 -0.04 1.80 1.92 1a66A1 ARG 152 HG2 0.06 0.05 0.03 -0.04 1.67 1.77 1a66A1 ARG 152 HG3 0.10 -0.09 -0.52 -0.04 1.67 1.12 1a66A1 ARG 152 HD2 0.13 -0.00 -0.09 -0.04 3.22 3.21 1a66A1 ARG 152 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.06 1a66A1 VAL 153 H 0.05 0.21 0.24 -0.55 8.24 8.19 1a66A1 VAL 153 HA 0.04 0.10 0.93 -0.75 4.13 4.45 1a66A1 VAL 153 HB -0.01 0.01 -0.04 -0.04 2.12 2.04 1a66A1 VAL 153 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 1a66A1 VAL 153 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.74 1a66A1 HIS 154 H 0.04 0.17 -0.00 -0.55 8.41 8.07 1a66A1 HIS 154 HA -0.06 0.16 0.74 -0.75 4.63 4.72 1a66A1 HIS 154 HB2 -0.04 0.06 -0.16 -0.04 3.26 3.09 1a66A1 HIS 154 HB3 -0.05 0.02 0.07 -0.04 3.20 3.20 1a66A1 HIS 154 HD2 -0.03 0.03 -0.08 -0.04 6.97 6.83 1a66A1 HIS 154 HE1 -0.03 -0.02 -0.13 -0.04 7.75 7.53 1a66A1 VAL 155 H -0.33 0.60 0.08 -0.55 8.24 8.04 1a66A1 VAL 155 HA -0.24 0.23 0.92 -0.75 4.13 4.28 1a66A1 VAL 155 HB -0.44 -0.06 -0.05 -0.04 2.12 1.53 1a66A1 VAL 155 HG13 -0.47 0.01 0.06 -0.04 0.97 0.52 1a66A1 VAL 155 HG23 -1.30 0.02 -0.19 -0.04 0.95 -0.57 1a66A1 PRO 156 HA -0.13 -0.01 0.49 -0.51 4.44 4.28 1a66A1 PRO 156 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 1a66A1 PRO 156 HB3 -0.02 0.02 0.05 -0.04 2.02 2.02 1a66A1 PRO 156 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 1a66A1 PRO 156 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1a66A1 PRO 156 HD2 -0.15 0.16 0.20 -0.04 3.68 3.85 1a66A1 PRO 156 HD3 -0.09 0.19 0.17 -0.04 3.65 3.88 1a66A1 GLN 157 H -0.05 0.10 0.30 -0.55 8.47 8.27 1a66A1 GLN 157 HA 0.14 0.14 0.57 -0.75 4.36 4.46 1a66A1 GLN 157 HB2 0.01 -0.04 0.20 -0.04 2.15 2.27 1a66A1 GLN 157 HB3 0.03 0.08 0.21 -0.04 2.02 2.30 1a66A1 GLN 157 HG2 0.12 0.00 -0.06 -0.04 2.40 2.42 1a66A1 GLN 157 HG3 0.07 0.03 -0.17 -0.04 2.39 2.28 1a66A1 GLN 157 HE21 -0.38 -0.06 -0.04 -0.04 6.97 6.45 1a66A1 GLN 157 HE22 0.11 0.03 -0.04 -0.04 7.69 7.74 1a66A1 PRO 158 HA 0.02 0.09 0.41 -0.51 4.44 4.46 1a66A1 PRO 158 HB2 0.00 0.03 0.21 -0.04 2.28 2.49 1a66A1 PRO 158 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1a66A1 PRO 158 HG2 -0.02 0.03 0.12 -0.04 2.03 2.12 1a66A1 PRO 158 HG3 -0.05 0.01 0.11 -0.04 2.03 2.06 1a66A1 PRO 158 HD2 0.04 0.08 0.14 -0.04 3.68 3.90 1a66A1 PRO 158 HD3 0.10 0.25 0.27 -0.04 3.65 4.22 1a66A1 SER 159 H 0.03 0.38 -0.01 -0.55 8.46 8.31 1a66A1 SER 159 HA 0.03 0.08 0.48 -0.75 4.49 4.33 1a66A1 SER 159 HB2 0.06 -0.06 -0.43 -0.04 3.95 3.47 1a66A1 SER 159 HB3 0.05 -0.00 -0.01 -0.04 3.93 3.93 1a66A1 GLY 160 H 0.04 0.09 0.07 -0.55 8.43 8.08 1a66A1 GLY 160 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 1a66A1 GLY 160 HA3 0.03 0.11 0.47 -0.51 4.01 4.11 1a66A1 ARG 161 H 0.02 0.12 0.11 -0.55 8.46 8.15 1a66A1 ARG 161 HA 0.02 0.05 0.47 -0.75 4.34 4.12 1a66A1 ARG 161 HB2 0.03 0.06 -0.01 -0.04 1.90 1.93 1a66A1 ARG 161 HB3 0.03 0.25 -0.00 -0.04 1.80 2.03 1a66A1 ARG 161 HG2 0.05 0.07 -0.17 -0.04 1.67 1.58 1a66A1 ARG 161 HG3 0.05 -0.23 0.00 -0.04 1.67 1.46 1a66A1 ARG 161 HD2 0.11 -0.06 -0.10 -0.04 3.22 3.12 1a66A1 ARG 161 HD3 0.05 0.09 -0.36 -0.04 3.22 2.96 1a66A1 THR 162 H -0.01 0.16 0.13 -0.55 8.28 8.00 1a66A1 THR 162 HA -0.10 -0.11 0.67 -0.75 4.39 4.09 1a66A1 THR 162 HB -0.10 0.02 0.02 -0.04 4.32 4.22 1a66A1 THR 162 HG23 -0.49 -0.00 -0.22 -0.04 1.22 0.46 1a66A1 LEU 163 H -0.15 0.44 0.36 -0.55 8.37 8.48 1a66A1 LEU 163 HA -0.01 0.12 0.57 -0.75 4.35 4.27 1a66A1 LEU 163 HB2 -0.08 0.00 0.11 -0.04 1.64 1.63 1a66A1 LEU 163 HB3 -0.23 -0.07 0.20 -0.04 1.64 1.50 1a66A1 LEU 163 HG -0.12 -0.08 -0.06 -0.04 1.64 1.33 1a66A1 LEU 163 HD13 -0.00 0.00 -0.33 -0.04 0.93 0.56 1a66A1 LEU 163 HD23 0.23 0.03 -0.01 -0.04 0.89 1.10 1a66A1 SER 164 H -0.03 0.34 0.22 -0.55 8.46 8.45 1a66A1 SER 164 HA -0.04 0.28 0.94 -0.75 4.49 4.93 1a66A1 SER 164 HB2 0.04 0.08 0.09 -0.04 3.95 4.12 1a66A1 SER 164 HB3 -0.00 -0.10 -0.05 -0.04 3.93 3.74 1a66A1 LEU 165 H 0.02 0.40 0.34 -0.55 8.37 8.59 1a66A1 LEU 165 HA 0.03 0.26 0.90 -0.75 4.35 4.79 1a66A1 LEU 165 HB2 0.04 -0.12 0.06 -0.04 1.64 1.58 1a66A1 LEU 165 HB3 0.05 0.04 0.09 -0.04 1.64 1.78 1a66A1 LEU 165 HG 0.04 0.22 -0.45 -0.04 1.64 1.40 1a66A1 LEU 165 HD13 0.03 -0.01 -0.21 -0.04 0.93 0.69 1a66A1 LEU 165 HD23 0.07 0.03 0.03 -0.04 0.89 0.97 1a66A1 GLN 166 H 0.04 0.17 0.08 -0.55 8.47 8.22 1a66A1 GLN 166 HA 0.08 0.25 0.70 -0.75 4.36 4.64 1a66A1 GLN 166 HB2 0.05 0.01 0.03 -0.04 2.15 2.20 1a66A1 GLN 166 HB3 0.04 0.06 -0.06 -0.04 2.02 2.02 1a66A1 GLN 166 HG2 0.02 -0.02 0.15 -0.04 2.40 2.52 1a66A1 GLN 166 HG3 0.02 0.00 0.03 -0.04 2.39 2.40 1a66A1 GLN 166 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 1a66A1 GLN 166 HE22 0.01 0.03 -0.10 -0.04 7.69 7.59 1a66A1 VAL 167 H 0.13 0.59 0.29 -0.55 8.24 8.71 1a66A1 VAL 167 HA 0.05 0.19 0.92 -0.75 4.13 4.54 1a66A1 VAL 167 HB 0.08 -0.08 0.05 -0.04 2.12 2.12 1a66A1 VAL 167 HG13 0.00 0.00 0.13 -0.04 0.97 1.07 1a66A1 VAL 167 HG23 0.04 0.06 0.06 -0.04 0.95 1.07 1a66A1 ALA 168 H 0.05 0.18 0.20 -0.55 8.40 8.29 1a66A1 ALA 168 HA 0.11 0.40 1.20 -0.75 4.34 5.30 1a66A1 ALA 168 HB3 0.02 -0.00 0.06 -0.04 1.41 1.44 1a66A1 SER 169 H 0.18 0.36 0.22 -0.55 8.46 8.67 1a66A1 SER 169 HA 0.03 0.08 0.63 -0.75 4.49 4.47 1a66A1 SER 169 HB2 0.12 -0.02 0.09 -0.04 3.95 4.11 1a66A1 SER 169 HB3 0.33 -0.07 0.13 -0.04 3.93 4.28 1a66A1 ASN 170 H -0.01 0.05 0.12 -0.55 8.53 8.14 1a66A1 ASN 170 HA -0.05 0.08 0.36 -0.75 4.76 4.41 1a66A1 ASN 170 HB2 -0.05 0.02 -0.13 -0.04 2.88 2.67 1a66A1 ASN 170 HB3 -0.09 0.04 -0.03 -0.04 2.79 2.67 1a66A1 ASN 170 HD21 -0.03 0.18 -0.08 -0.04 7.03 7.05 1a66A1 ASN 170 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.67 1a66A1 PRO 171 HA -0.12 0.11 0.74 -0.51 4.44 4.67 1a66A1 PRO 171 HB2 -0.10 0.01 0.03 -0.04 2.28 2.19 1a66A1 PRO 171 HB3 -0.08 0.02 0.09 -0.04 2.02 2.01 1a66A1 PRO 171 HG2 -0.09 -0.01 0.15 -0.04 2.03 2.04 1a66A1 PRO 171 HG3 -0.06 0.05 0.10 -0.04 2.03 2.08 1a66A1 PRO 171 HD2 -0.09 0.00 0.23 -0.04 3.68 3.78 1a66A1 PRO 171 HD3 -0.06 0.16 0.22 -0.04 3.65 3.93 1a66A1 ILE 172 H -0.18 0.21 0.17 -0.55 8.25 7.90 1a66A1 ILE 172 HA -0.23 0.06 0.19 -0.75 4.18 3.45 1a66A1 ILE 172 HB -0.30 -0.20 0.03 -0.04 1.89 1.38 1a66A1 ILE 172 HG12 -0.20 0.05 -0.14 -0.04 1.49 1.17 1a66A1 ILE 172 HG13 -0.18 0.10 -0.07 -0.04 1.21 1.02 1a66A1 ILE 172 HG23 -0.73 -0.03 -0.27 -0.04 0.93 -0.14 1a66A1 ILE 172 HD13 -0.08 -0.02 -0.16 -0.04 0.88 0.58 1a66A1 GLU 173 H -0.12 0.16 0.16 -0.55 8.60 8.26 1a66A1 GLU 173 HA 0.01 0.16 1.06 -0.75 4.29 4.77 1a66A1 GLU 173 HB2 -0.14 0.39 0.25 -0.04 2.09 2.54 1a66A1 GLU 173 HB3 0.25 -0.13 0.27 -0.04 1.99 2.34 1a66A1 GLU 173 HG2 0.08 -0.08 0.02 -0.04 2.34 2.32 1a66A1 GLU 173 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 1a66A1 CYS 174 H 0.14 0.66 0.19 -0.55 8.50 8.94 1a66A1 CYS 174 HA 0.27 0.18 0.72 -0.75 4.58 5.00 1a66A1 CYS 174 HB2 0.43 -0.01 0.02 -0.04 2.97 3.37 1a66A1 CYS 174 HB3 0.19 -0.01 0.23 -0.04 2.97 3.34 1a66A1 SER 175 H 0.15 0.30 -0.60 -0.55 8.46 7.77 1a66A1 SER 175 HA 0.08 0.08 0.94 -0.75 4.49 4.83 1a66A1 SER 175 HB2 0.09 0.00 0.01 -0.04 3.95 4.01 1a66A1 SER 175 HB3 0.06 0.16 -0.03 -0.04 3.93 4.08 1a66A1 GLN 176 H 0.05 0.12 0.11 -0.55 8.47 8.21 1a66A1 GLN 176 HA 0.03 0.12 0.44 -0.75 4.36 4.19 1a66A1 GLN 176 HB2 0.03 0.01 0.10 -0.04 2.15 2.26 1a66A1 GLN 176 HB3 0.02 -0.05 0.07 -0.04 2.02 2.03 1a66A1 GLN 176 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.29 1a66A1 GLN 176 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1a66A1 GLN 176 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 1a66A1 GLN 176 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1a66A1 ARG 177 H 0.03 -0.01 -0.04 -0.55 8.46 7.88 1a66A1 ARG 177 HA 0.01 0.00 0.41 -0.75 4.34 4.01 1a66A1 ARG 177 HB2 0.03 0.00 0.09 -0.04 1.90 1.98 1a66A1 ARG 177 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 1a66A1 ARG 177 HG2 0.01 0.03 0.03 -0.04 1.67 1.69 1a66A1 ARG 177 HG3 0.02 -0.07 0.06 -0.04 1.67 1.64 1a66A1 ARG 177 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 1a66A1 ARG 177 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1a66A1 SER 178 H 0.00 0.09 0.11 -0.55 8.46 8.12 1a66A1 SER 178 HA 0.01 0.20 0.33 -0.75 4.49 4.27 1a66A1 SER 178 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1a66A1 SER 178 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02