============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 5 0.840 -74.807 8.785 -3.762 -99.200 -91.000 HIS 29 0.900 -64.357 20.468 -10.603 -99.200 -91.000 PHE 43 1.000 -93.589 11.274 -15.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3vM1 ALA 25 HA 0.00 -0.13 0.20 -0.75 4.34 3.66 3h3vM1 ALA 25 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 3h3vM1 THR 26 H 0.01 0.01 0.02 -0.55 8.28 7.77 3h3vM1 THR 26 HA 0.01 -0.08 0.38 -0.75 4.39 3.95 3h3vM1 THR 26 HB -0.00 0.37 0.45 -0.04 4.32 5.11 3h3vM1 THR 26 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 3h3vM1 LEU 27 H 0.01 0.16 0.15 -0.55 8.37 8.16 3h3vM1 LEU 27 HA 0.00 0.21 0.73 -0.75 4.35 4.55 3h3vM1 LEU 27 HB2 0.03 -0.11 0.09 -0.04 1.64 1.61 3h3vM1 LEU 27 HB3 0.02 0.04 -0.08 -0.04 1.64 1.57 3h3vM1 LEU 27 HG 0.04 0.13 -0.26 -0.04 1.64 1.51 3h3vM1 LEU 27 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 3h3vM1 LEU 27 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 3h3vM1 LYS 28 H 0.03 -0.03 0.10 -0.55 8.42 7.96 3h3vM1 LYS 28 HA 0.06 0.30 0.97 -0.75 4.32 4.91 3h3vM1 LYS 28 HB2 -0.09 0.07 -0.10 -0.04 1.87 1.71 3h3vM1 LYS 28 HB3 -0.21 -0.22 0.18 -0.04 1.79 1.50 3h3vM1 LYS 28 HG2 -0.41 -0.01 -0.08 -0.04 1.46 0.93 3h3vM1 LYS 28 HG3 -0.03 0.08 0.12 -0.04 1.46 1.59 3h3vM1 LYS 28 HD2 -0.16 0.05 0.05 -0.04 1.69 1.59 3h3vM1 LYS 28 HD3 -0.45 -0.25 0.10 -0.04 1.68 1.05 3h3vM1 LYS 28 HE2 -0.23 -0.04 0.00 -0.04 2.99 2.68 3h3vM1 LYS 28 HE3 -0.05 0.01 0.04 -0.04 2.99 2.94 3h3vM1 TYR 29 H 0.09 -0.12 0.22 -0.55 8.29 7.93 3h3vM1 TYR 29 HA 0.01 0.40 1.01 -0.75 4.56 5.22 3h3vM1 TYR 29 HB2 0.01 -0.29 0.09 -0.04 3.06 2.82 3h3vM1 TYR 29 HB3 0.01 0.11 0.16 -0.04 2.98 3.21 3h3vM1 TYR 29 HD2 0.01 0.29 -0.49 -0.04 7.15 6.91 3h3vM1 TYR 29 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 3h3vM1 ILE 30 H 0.08 0.53 0.26 -0.55 8.25 8.57 3h3vM1 ILE 30 HA 0.06 0.19 0.40 -0.75 4.18 4.08 3h3vM1 ILE 30 HB 0.02 -0.11 -0.19 -0.04 1.89 1.57 3h3vM1 ILE 30 HG12 0.05 0.09 -0.23 -0.04 1.49 1.36 3h3vM1 ILE 30 HG13 0.06 -0.02 -0.86 -0.04 1.21 0.34 3h3vM1 ILE 30 HG23 0.02 0.07 -0.12 -0.04 0.93 0.86 3h3vM1 ILE 30 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 3h3vM1 CYS 31 H 0.03 0.12 -0.00 -0.55 8.50 8.10 3h3vM1 CYS 31 HA 0.03 0.18 0.80 -0.75 4.58 4.83 3h3vM1 CYS 31 HB2 0.04 0.18 -0.08 -0.04 2.97 3.07 3h3vM1 CYS 31 HB3 0.03 0.01 -0.34 -0.04 2.97 2.62 3h3vM1 ALA 32 H 0.01 0.10 0.15 -0.55 8.40 8.12 3h3vM1 ALA 32 HA -0.01 0.15 0.38 -0.75 4.34 4.11 3h3vM1 ALA 32 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 3h3vM1 GLU 33 H -0.01 -0.05 -0.13 -0.55 8.60 7.86 3h3vM1 GLU 33 HA -0.03 0.30 0.91 -0.75 4.29 4.71 3h3vM1 GLU 33 HB2 -0.05 -0.11 0.13 -0.04 2.09 2.01 3h3vM1 GLU 33 HB3 -0.06 0.08 0.00 -0.04 1.99 1.98 3h3vM1 GLU 33 HG2 -0.13 0.09 -0.03 -0.04 2.34 2.23 3h3vM1 GLU 33 HG3 -0.10 -0.08 -0.26 -0.04 2.34 1.86 3h3vM1 CYS 34 H 0.01 0.03 -0.01 -0.55 8.50 7.99 3h3vM1 CYS 34 HA 0.01 0.20 0.50 -0.75 4.58 4.53 3h3vM1 CYS 34 HB2 0.02 0.11 0.14 -0.04 2.97 3.20 3h3vM1 CYS 34 HB3 0.03 -0.04 0.10 -0.04 2.97 3.02 3h3vM1 SER 35 H 0.00 0.44 -1.22 -0.55 8.46 7.14 3h3vM1 SER 35 HA 0.01 -0.11 0.25 -0.75 4.49 3.89 3h3vM1 SER 35 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 3h3vM1 SER 35 HB3 0.00 0.13 0.01 -0.04 3.93 4.03 3h3vM1 SER 36 H 0.02 0.04 0.26 -0.55 8.46 8.24 3h3vM1 SER 36 HA 0.02 0.07 0.88 -0.75 4.49 4.70 3h3vM1 SER 36 HB2 0.01 0.01 0.10 -0.04 3.95 4.04 3h3vM1 SER 36 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.88 3h3vM1 LYS 37 H 0.02 0.10 0.11 -0.55 8.42 8.09 3h3vM1 LYS 37 HA 0.04 0.23 0.46 -0.75 4.32 4.29 3h3vM1 LYS 37 HB2 0.02 0.05 0.02 -0.04 1.87 1.92 3h3vM1 LYS 37 HB3 0.02 -0.07 0.11 -0.04 1.79 1.81 3h3vM1 LYS 37 HG2 0.03 -0.00 0.03 -0.04 1.46 1.48 3h3vM1 LYS 37 HG3 0.02 -0.04 0.10 -0.04 1.46 1.50 3h3vM1 LYS 37 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 3h3vM1 LYS 37 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 3h3vM1 LYS 37 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.87 3h3vM1 LYS 37 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3h3vM1 LEU 38 H 0.04 0.01 0.11 -0.55 8.37 8.00 3h3vM1 LEU 38 HA 0.01 0.22 0.82 -0.75 4.35 4.65 3h3vM1 LEU 38 HB2 0.06 0.03 -0.27 -0.04 1.64 1.42 3h3vM1 LEU 38 HB3 0.08 -0.33 0.08 -0.04 1.64 1.43 3h3vM1 LEU 38 HG 0.01 0.19 -0.09 -0.04 1.64 1.72 3h3vM1 LEU 38 HD13 0.02 -0.01 0.09 -0.04 0.93 0.99 3h3vM1 LEU 38 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 3h3vM1 SER 39 H -0.03 0.03 0.10 -0.55 8.46 8.01 3h3vM1 SER 39 HA -0.35 -0.05 0.41 -0.75 4.49 3.75 3h3vM1 SER 39 HB2 -0.08 -0.19 -0.07 -0.04 3.95 3.58 3h3vM1 SER 39 HB3 -0.06 0.45 0.61 -0.04 3.93 4.88 3h3vM1 LEU 40 H -0.34 0.22 0.13 -0.55 8.37 7.84 3h3vM1 LEU 40 HA -0.09 0.11 0.30 -0.75 4.35 3.92 3h3vM1 LEU 40 HB2 -0.10 -0.08 -0.20 -0.04 1.64 1.23 3h3vM1 LEU 40 HB3 -0.04 -0.25 0.21 -0.04 1.64 1.51 3h3vM1 LEU 40 HG -0.04 0.37 0.01 -0.04 1.64 1.95 3h3vM1 LEU 40 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 3h3vM1 LEU 40 HD23 -0.02 -0.02 0.07 -0.04 0.89 0.87 3h3vM1 SER 41 H -0.04 0.35 0.12 -0.55 8.46 8.35 3h3vM1 SER 41 HA -0.04 0.06 0.37 -0.75 4.49 4.12 3h3vM1 SER 41 HB2 -0.02 -0.15 0.19 -0.04 3.95 3.93 3h3vM1 SER 41 HB3 -0.04 0.17 0.00 -0.04 3.93 4.02 3h3vM1 ARG 42 H 0.00 0.10 0.11 -0.55 8.46 8.12 3h3vM1 ARG 42 HA 0.02 -0.01 0.38 -0.75 4.34 3.97 3h3vM1 ARG 42 HB2 0.00 0.03 0.09 -0.04 1.90 1.98 3h3vM1 ARG 42 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 3h3vM1 ARG 42 HG2 0.01 0.01 0.06 -0.04 1.67 1.72 3h3vM1 ARG 42 HG3 0.01 -0.03 0.10 -0.04 1.67 1.71 3h3vM1 ARG 42 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 3h3vM1 ARG 42 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 3h3vM1 THR 43 H 0.01 0.07 0.18 -0.55 8.28 7.99 3h3vM1 THR 43 HA 0.01 -0.09 0.45 -0.75 4.39 4.01 3h3vM1 THR 43 HB 0.00 0.11 0.02 -0.04 4.32 4.41 3h3vM1 THR 43 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 3h3vM1 ASP 44 H 0.01 0.06 0.16 -0.55 8.40 8.08 3h3vM1 ASP 44 HA 0.00 0.12 0.60 -0.75 4.63 4.60 3h3vM1 ASP 44 HB2 0.00 0.25 -0.09 -0.04 2.71 2.82 3h3vM1 ASP 44 HB3 0.00 -0.02 0.07 -0.04 2.70 2.71 3h3vM1 ALA 45 H 0.01 -0.11 0.17 -0.55 8.40 7.93 3h3vM1 ALA 45 HA 0.01 0.02 0.32 -0.75 4.34 3.94 3h3vM1 ALA 45 HB3 0.01 0.07 0.20 -0.04 1.41 1.65 3h3vM1 VAL 46 H 0.02 0.09 0.12 -0.55 8.24 7.91 3h3vM1 VAL 46 HA 0.06 0.18 0.51 -0.75 4.13 4.12 3h3vM1 VAL 46 HB 0.02 -0.03 0.11 -0.04 2.12 2.18 3h3vM1 VAL 46 HG13 0.04 0.02 0.10 -0.04 0.97 1.09 3h3vM1 VAL 46 HG23 0.03 -0.02 -0.27 -0.04 0.95 0.65 3h3vM1 ARG 47 H 0.03 0.12 0.09 -0.55 8.46 8.15 3h3vM1 ARG 47 HA 0.03 0.27 0.93 -0.75 4.34 4.81 3h3vM1 ARG 47 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 3h3vM1 ARG 47 HB3 0.01 0.10 0.14 -0.04 1.80 2.01 3h3vM1 ARG 47 HG2 0.00 0.28 0.11 -0.04 1.67 2.03 3h3vM1 ARG 47 HG3 0.01 -0.16 -0.04 -0.04 1.67 1.44 3h3vM1 ARG 47 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 3h3vM1 ARG 47 HD3 -0.01 0.00 0.11 -0.04 3.22 3.27 3h3vM1 CYS 48 H 0.03 0.36 0.10 -0.55 8.50 8.44 3h3vM1 CYS 48 HA 0.03 0.22 0.80 -0.75 4.58 4.89 3h3vM1 CYS 48 HB2 0.05 -0.03 -0.13 -0.04 2.97 2.82 3h3vM1 CYS 48 HB3 0.04 0.09 -0.07 -0.04 2.97 2.99 3h3vM1 LYS 49 H 0.02 0.22 0.07 -0.55 8.42 8.18 3h3vM1 LYS 49 HA 0.01 0.09 0.45 -0.75 4.32 4.12 3h3vM1 LYS 49 HB2 0.01 0.00 0.27 -0.04 1.87 2.11 3h3vM1 LYS 49 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 3h3vM1 LYS 49 HG2 0.02 -0.01 0.13 -0.04 1.46 1.56 3h3vM1 LYS 49 HG3 0.01 0.06 0.09 -0.04 1.46 1.58 3h3vM1 LYS 49 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3h3vM1 LYS 49 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 3h3vM1 LYS 49 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 3h3vM1 LYS 49 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 3h3vM1 ASP 50 H 0.01 0.51 0.07 -0.55 8.40 8.45 3h3vM1 ASP 50 HA 0.01 0.01 0.31 -0.75 4.63 4.20 3h3vM1 ASP 50 HB2 0.02 0.78 1.00 -0.04 2.71 4.46 3h3vM1 ASP 50 HB3 0.02 -0.26 0.19 -0.04 2.70 2.61 3h3vM1 CYS 51 H 0.03 0.15 -0.14 -0.55 8.50 7.99 3h3vM1 CYS 51 HA 0.03 0.03 0.41 -0.75 4.58 4.29 3h3vM1 CYS 51 HB2 0.08 0.00 0.02 -0.04 2.97 3.03 3h3vM1 CYS 51 HB3 0.20 -0.08 0.03 -0.04 2.97 3.08 3h3vM1 GLY 52 H -0.10 0.10 0.22 -0.55 8.43 8.11 3h3vM1 GLY 52 HA2 -0.03 0.15 0.53 -0.51 4.01 4.15 3h3vM1 GLY 52 HA3 -0.10 0.03 0.36 -0.51 4.01 3.79 3h3vM1 HIS 53 H -0.34 0.01 -0.01 -0.55 8.41 7.52 3h3vM1 HIS 53 HA 0.00 0.04 0.33 -0.75 4.63 4.25 3h3vM1 HIS 53 HB2 0.00 -0.07 0.10 -0.04 3.26 3.26 3h3vM1 HIS 53 HB3 0.00 0.00 0.10 -0.04 3.20 3.26 3h3vM1 HIS 53 HD2 0.00 -0.05 0.06 -0.04 6.97 6.93 3h3vM1 HIS 53 HE1 0.00 0.06 0.02 -0.04 7.75 7.79 3h3vM1 ARG 54 H 0.03 0.04 0.15 -0.55 8.46 8.12 3h3vM1 ARG 54 HA 0.04 0.23 0.55 -0.75 4.34 4.39 3h3vM1 ARG 54 HB2 0.02 -0.07 0.21 -0.04 1.90 2.02 3h3vM1 ARG 54 HB3 0.02 0.10 0.20 -0.04 1.80 2.07 3h3vM1 ARG 54 HG2 0.00 -0.02 0.06 -0.04 1.67 1.67 3h3vM1 ARG 54 HG3 -0.00 -0.04 0.11 -0.04 1.67 1.69 3h3vM1 ARG 54 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 3h3vM1 ARG 54 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 3h3vM1 ILE 55 H 0.07 0.51 -0.41 -0.55 8.25 7.87 3h3vM1 ILE 55 HA 0.01 0.11 0.49 -0.75 4.18 4.05 3h3vM1 ILE 55 HB 0.00 -0.02 0.16 -0.04 1.89 1.99 3h3vM1 ILE 55 HG12 0.06 0.55 0.23 -0.04 1.49 2.28 3h3vM1 ILE 55 HG13 0.02 -0.70 0.29 -0.04 1.21 0.78 3h3vM1 ILE 55 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 3h3vM1 ILE 55 HD13 0.03 -0.03 0.08 -0.04 0.88 0.92 3h3vM1 LEU 56 H 0.00 -0.22 0.12 -0.55 8.37 7.72 3h3vM1 LEU 56 HA -0.00 0.09 0.56 -0.75 4.35 4.25 3h3vM1 LEU 56 HB2 -0.03 0.25 0.43 -0.04 1.64 2.25 3h3vM1 LEU 56 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 3h3vM1 LEU 56 HG 0.03 -0.00 -0.81 -0.04 1.64 0.82 3h3vM1 LEU 56 HD13 0.10 -0.01 -0.25 -0.04 0.93 0.73 3h3vM1 LEU 56 HD23 0.05 -0.08 -0.17 -0.04 0.89 0.65 3h3vM1 LEU 57 H -0.03 0.25 0.10 -0.55 8.37 8.14 3h3vM1 LEU 57 HA -0.10 0.24 0.82 -0.75 4.35 4.56 3h3vM1 LEU 57 HB2 -0.02 -0.02 -0.09 -0.04 1.64 1.48 3h3vM1 LEU 57 HB3 -0.04 -0.14 0.09 -0.04 1.64 1.52 3h3vM1 LEU 57 HG -0.02 -0.02 -0.20 -0.04 1.64 1.36 3h3vM1 LEU 57 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.85 3h3vM1 LEU 57 HD23 -0.03 0.02 -0.29 -0.04 0.89 0.54 3h3vM1 LYS 58 H -0.09 0.09 0.14 -0.55 8.42 8.00 3h3vM1 LYS 58 HA -0.15 0.21 0.96 -0.75 4.32 4.59 3h3vM1 LYS 58 HB2 -0.21 -0.05 0.01 -0.04 1.87 1.58 3h3vM1 LYS 58 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 3h3vM1 LYS 58 HG2 0.08 0.20 0.14 -0.04 1.46 1.84 3h3vM1 LYS 58 HG3 0.08 -0.02 0.10 -0.04 1.46 1.58 3h3vM1 LYS 58 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 3h3vM1 LYS 58 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 3h3vM1 LYS 58 HE2 0.09 0.07 0.03 -0.04 2.99 3.13 3h3vM1 LYS 58 HE3 0.16 -0.02 0.02 -0.04 2.99 3.11 3h3vM1 ALA 59 H -0.01 -0.15 -0.05 -0.55 8.40 7.64 3h3vM1 ALA 59 HA 0.01 -0.13 0.34 -0.75 4.34 3.81 3h3vM1 ALA 59 HB3 0.04 0.06 -0.26 -0.04 1.41 1.21 3h3vM1 ARG 60 H 0.02 -0.01 0.07 -0.55 8.46 7.98 3h3vM1 ARG 60 HA 0.03 -0.04 0.26 -0.75 4.34 3.83 3h3vM1 ARG 60 HB2 0.02 -0.08 0.12 -0.04 1.90 1.92 3h3vM1 ARG 60 HB3 0.02 0.08 -0.08 -0.04 1.80 1.79 3h3vM1 ARG 60 HG2 0.03 0.09 0.14 -0.04 1.67 1.89 3h3vM1 ARG 60 HG3 0.03 -0.06 0.10 -0.04 1.67 1.71 3h3vM1 ARG 60 HD2 0.02 -0.06 0.03 -0.04 3.22 3.16 3h3vM1 ARG 60 HD3 0.02 0.07 0.00 -0.04 3.22 3.28 3h3vM1 THR 61 H 0.03 0.07 0.14 -0.55 8.28 7.97 3h3vM1 THR 61 HA 0.03 0.22 0.80 -0.75 4.39 4.69 3h3vM1 THR 61 HB 0.03 0.16 -0.02 -0.04 4.32 4.45 3h3vM1 THR 61 HG23 0.02 -0.08 0.08 -0.04 1.22 1.20 3h3vM1 LYS 62 H 0.02 0.10 0.18 -0.55 8.42 8.17 3h3vM1 LYS 62 HA 0.02 0.08 0.42 -0.75 4.32 4.09 3h3vM1 LYS 62 HB2 0.02 -0.03 0.20 -0.04 1.87 2.01 3h3vM1 LYS 62 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.75 3h3vM1 LYS 62 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 3h3vM1 LYS 62 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 3h3vM1 LYS 62 HD2 0.02 0.02 -0.06 -0.04 1.69 1.64 3h3vM1 LYS 62 HD3 0.02 0.04 0.07 -0.04 1.68 1.77 3h3vM1 LYS 62 HE2 0.01 0.03 0.04 -0.04 2.99 3.02 3h3vM1 LYS 62 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 3h3vM1 ARG 63 H 0.02 -0.03 -0.02 -0.55 8.46 7.88 3h3vM1 ARG 63 HA 0.02 0.03 0.38 -0.75 4.34 4.01 3h3vM1 ARG 63 HB2 0.01 0.12 -0.04 -0.04 1.90 1.95 3h3vM1 ARG 63 HB3 0.01 -0.00 0.10 -0.04 1.80 1.86 3h3vM1 ARG 63 HG2 0.01 -0.08 0.10 -0.04 1.67 1.66 3h3vM1 ARG 63 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.60 3h3vM1 ARG 63 HD2 0.01 0.04 -0.02 -0.04 3.22 3.20 3h3vM1 ARG 63 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 3h3vM1 LEU 64 H 0.02 0.05 0.16 -0.55 8.37 8.06 3h3vM1 LEU 64 HA 0.05 0.17 0.63 -0.75 4.35 4.44 3h3vM1 LEU 64 HB2 0.03 -0.06 0.05 -0.04 1.64 1.62 3h3vM1 LEU 64 HB3 0.05 0.03 -0.04 -0.04 1.64 1.64 3h3vM1 LEU 64 HG 0.02 -0.01 0.06 -0.04 1.64 1.67 3h3vM1 LEU 64 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 3h3vM1 LEU 64 HD23 0.03 0.04 -0.02 -0.04 0.89 0.89 3h3vM1 VAL 65 H 0.11 0.22 0.15 -0.55 8.24 8.16 3h3vM1 VAL 65 HA 0.02 0.12 0.84 -0.75 4.13 4.36 3h3vM1 VAL 65 HB 0.10 0.06 -0.01 -0.04 2.12 2.22 3h3vM1 VAL 65 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 3h3vM1 VAL 65 HG23 0.26 0.00 0.11 -0.04 0.95 1.28 3h3vM1 GLN 66 H -0.01 0.15 0.12 -0.55 8.47 8.18 3h3vM1 GLN 66 HA 0.19 0.13 0.74 -0.75 4.36 4.66 3h3vM1 GLN 66 HB2 0.04 0.00 0.01 -0.04 2.15 2.16 3h3vM1 GLN 66 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.02 3h3vM1 GLN 66 HG2 0.05 0.10 -0.16 -0.04 2.40 2.35 3h3vM1 GLN 66 HG3 0.07 -0.01 0.07 -0.04 2.39 2.48 3h3vM1 GLN 66 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 3h3vM1 GLN 66 HE22 0.02 0.05 -0.11 -0.04 7.69 7.61 3h3vM1 PHE 67 H 0.27 0.18 0.16 -0.55 8.34 8.39 3h3vM1 PHE 67 HA 0.00 0.21 1.02 -0.75 4.62 5.10 3h3vM1 PHE 67 HB2 0.00 -0.01 -0.01 -0.04 3.15 3.09 3h3vM1 PHE 67 HB3 -0.00 0.10 0.06 -0.04 3.06 3.18 3h3vM1 PHE 67 HD2 0.00 -0.04 -0.32 -0.04 7.28 6.88 3h3vM1 PHE 67 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3h3vM1 PHE 67 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.20 3h3vM1 GLU 68 H 0.12 0.14 0.16 -0.55 8.60 8.47 3h3vM1 GLU 68 HA 0.04 0.05 0.51 -0.75 4.29 4.14 3h3vM1 GLU 68 HB2 0.06 0.10 0.06 -0.04 2.09 2.26 3h3vM1 GLU 68 HB3 0.03 -0.05 0.10 -0.04 1.99 2.03 3h3vM1 GLU 68 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 3h3vM1 GLU 68 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 3h3vM1 ALA 69 H 0.04 0.11 0.16 -0.55 8.40 8.16 3h3vM1 ALA 69 HA 0.04 0.23 0.71 -0.75 4.34 4.57 3h3vM1 ALA 69 HB3 0.02 0.00 0.09 -0.04 1.41 1.49 3h3vM1 ARG 70 H 0.03 -0.06 -0.30 -0.55 8.46 7.58 3h3vM1 ARG 70 HA 0.02 0.26 0.62 -0.75 4.34 4.48 3h3vM1 ARG 70 HB2 0.02 -0.00 0.04 -0.04 1.90 1.91 3h3vM1 ARG 70 HB3 0.01 0.05 0.04 -0.04 1.80 1.87 3h3vM1 ARG 70 HG2 0.01 0.05 -0.02 -0.04 1.67 1.67 3h3vM1 ARG 70 HG3 0.01 0.03 -0.17 -0.04 1.67 1.51 3h3vM1 ARG 70 HD2 0.02 -0.19 0.03 -0.04 3.22 3.03 3h3vM1 ARG 70 HD3 0.01 0.04 0.01 -0.04 3.22 3.24