============================================================================= 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 46.092 -62.879 -19.783 -99.200 -91.000 HIS 29 0.900 55.945 -54.440 -28.820 -99.200 -91.000 PHE 43 1.000 57.908 -83.165 -18.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7aL1 ALA 25 HA -0.00 -0.09 0.16 -0.75 4.34 3.65 3k7aL1 ALA 25 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 3k7aL1 THR 26 H -0.01 0.04 0.02 -0.55 8.28 7.79 3k7aL1 THR 26 HA -0.02 -0.07 0.40 -0.75 4.39 3.94 3k7aL1 THR 26 HB -0.00 0.15 0.14 -0.04 4.32 4.56 3k7aL1 THR 26 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 3k7aL1 LEU 27 H -0.03 0.25 0.19 -0.55 8.37 8.22 3k7aL1 LEU 27 HA -0.01 0.11 0.33 -0.75 4.35 4.03 3k7aL1 LEU 27 HB2 -0.01 0.05 0.21 -0.04 1.64 1.85 3k7aL1 LEU 27 HB3 -0.00 0.21 -0.06 -0.04 1.64 1.75 3k7aL1 LEU 27 HG -0.05 -0.00 -0.24 -0.04 1.64 1.31 3k7aL1 LEU 27 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.75 3k7aL1 LEU 27 HD23 -0.01 -0.02 -0.24 -0.04 0.89 0.57 3k7aL1 LYS 28 H -0.05 0.30 0.36 -0.55 8.42 8.47 3k7aL1 LYS 28 HA -0.27 0.11 0.44 -0.75 4.32 3.84 3k7aL1 LYS 28 HB2 -0.13 -0.09 0.02 -0.04 1.87 1.63 3k7aL1 LYS 28 HB3 -0.85 0.01 0.02 -0.04 1.79 0.92 3k7aL1 LYS 28 HG2 -0.15 0.18 0.30 -0.04 1.46 1.75 3k7aL1 LYS 28 HG3 -0.07 -0.04 -0.17 -0.04 1.46 1.14 3k7aL1 LYS 28 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 3k7aL1 LYS 28 HD3 -0.20 -0.00 0.01 -0.04 1.68 1.44 3k7aL1 LYS 28 HE2 -0.11 0.03 0.07 -0.04 2.99 2.94 3k7aL1 LYS 28 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.90 3k7aL1 TYR 29 H 0.03 0.42 0.31 -0.55 8.29 8.49 3k7aL1 TYR 29 HA 0.01 0.21 0.94 -0.75 4.56 4.96 3k7aL1 TYR 29 HB2 0.01 -0.07 -0.11 -0.04 3.06 2.85 3k7aL1 TYR 29 HB3 0.01 0.04 -0.05 -0.04 2.98 2.94 3k7aL1 TYR 29 HD2 0.01 -0.08 -0.17 -0.04 7.15 6.86 3k7aL1 TYR 29 HE2 0.00 0.06 -0.06 -0.04 6.85 6.81 3k7aL1 ILE 30 H 0.13 0.65 0.37 -0.55 8.25 8.86 3k7aL1 ILE 30 HA 0.06 0.09 0.78 -0.75 4.18 4.36 3k7aL1 ILE 30 HB 0.05 0.00 0.01 -0.04 1.89 1.90 3k7aL1 ILE 30 HG12 0.03 0.05 -0.15 -0.04 1.49 1.38 3k7aL1 ILE 30 HG13 0.03 -0.10 -0.14 -0.04 1.21 0.97 3k7aL1 ILE 30 HG23 0.03 0.03 -0.03 -0.04 0.93 0.93 3k7aL1 ILE 30 HD13 0.02 0.02 -0.09 -0.04 0.88 0.78 3k7aL1 CYS 31 H 0.05 0.08 0.09 -0.55 8.50 8.17 3k7aL1 CYS 31 HA 0.05 0.12 0.87 -0.75 4.58 4.86 3k7aL1 CYS 31 HB2 0.05 0.18 0.12 -0.04 2.97 3.28 3k7aL1 CYS 31 HB3 0.05 -0.10 0.13 -0.04 2.97 3.00 3k7aL1 ALA 32 H 0.04 0.05 0.21 -0.55 8.40 8.16 3k7aL1 ALA 32 HA 0.02 0.22 0.46 -0.75 4.34 4.29 3k7aL1 ALA 32 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 3k7aL1 GLU 33 H 0.04 -0.14 -0.11 -0.55 8.60 7.85 3k7aL1 GLU 33 HA -0.02 0.32 0.90 -0.75 4.29 4.74 3k7aL1 GLU 33 HB2 0.04 -0.13 0.18 -0.04 2.09 2.14 3k7aL1 GLU 33 HB3 0.03 0.07 0.07 -0.04 1.99 2.13 3k7aL1 GLU 33 HG2 -0.11 0.12 0.01 -0.04 2.34 2.32 3k7aL1 GLU 33 HG3 -0.22 -0.04 -0.07 -0.04 2.34 1.97 3k7aL1 CYS 34 H 0.11 0.04 0.12 -0.55 8.50 8.22 3k7aL1 CYS 34 HA 0.04 0.20 0.45 -0.75 4.58 4.52 3k7aL1 CYS 34 HB2 0.04 0.10 0.15 -0.04 2.97 3.22 3k7aL1 CYS 34 HB3 0.09 -0.05 0.15 -0.04 2.97 3.11 3k7aL1 SER 35 H 0.04 -0.17 -0.67 -0.55 8.46 7.11 3k7aL1 SER 35 HA 0.03 -0.18 0.35 -0.75 4.49 3.95 3k7aL1 SER 35 HB2 0.02 -0.04 0.05 -0.04 3.95 3.94 3k7aL1 SER 35 HB3 0.02 0.17 -0.06 -0.04 3.93 4.02 3k7aL1 SER 36 H 0.03 -0.03 -0.00 -0.55 8.46 7.91 3k7aL1 SER 36 HA 0.02 0.22 0.95 -0.75 4.49 4.92 3k7aL1 SER 36 HB2 0.02 0.07 0.04 -0.04 3.95 4.04 3k7aL1 SER 36 HB3 0.02 0.11 -0.03 -0.04 3.93 3.99 3k7aL1 LYS 37 H 0.02 0.18 0.07 -0.55 8.42 8.14 3k7aL1 LYS 37 HA 0.03 -0.00 0.43 -0.75 4.32 4.03 3k7aL1 LYS 37 HB2 0.02 -0.02 0.15 -0.04 1.87 1.98 3k7aL1 LYS 37 HB3 0.02 0.10 0.04 -0.04 1.79 1.91 3k7aL1 LYS 37 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 3k7aL1 LYS 37 HG3 0.01 -0.04 0.08 -0.04 1.46 1.48 3k7aL1 LYS 37 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3k7aL1 LYS 37 HD3 0.01 0.10 -0.05 -0.04 1.68 1.70 3k7aL1 LYS 37 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 3k7aL1 LYS 37 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 3k7aL1 LEU 38 H 0.06 0.42 0.43 -0.55 8.37 8.73 3k7aL1 LEU 38 HA 0.05 0.21 1.03 -0.75 4.35 4.89 3k7aL1 LEU 38 HB2 0.08 -0.06 0.02 -0.04 1.64 1.64 3k7aL1 LEU 38 HB3 0.12 -0.08 -0.10 -0.04 1.64 1.54 3k7aL1 LEU 38 HG 0.03 0.04 0.06 -0.04 1.64 1.74 3k7aL1 LEU 38 HD13 0.03 0.04 -0.02 -0.04 0.93 0.94 3k7aL1 LEU 38 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 3k7aL1 SER 39 H 0.06 0.26 -0.06 -0.55 8.46 8.17 3k7aL1 SER 39 HA 0.13 -0.03 0.42 -0.75 4.49 4.26 3k7aL1 SER 39 HB2 0.02 0.04 -0.08 -0.04 3.95 3.89 3k7aL1 SER 39 HB3 0.03 0.06 0.06 -0.04 3.93 4.03 3k7aL1 LEU 40 H 0.20 0.20 0.05 -0.55 8.37 8.27 3k7aL1 LEU 40 HA 0.05 0.17 0.80 -0.75 4.35 4.62 3k7aL1 LEU 40 HB2 0.03 0.01 0.00 -0.04 1.64 1.65 3k7aL1 LEU 40 HB3 0.02 0.11 0.04 -0.04 1.64 1.77 3k7aL1 LEU 40 HG 0.03 0.07 -0.14 -0.04 1.64 1.56 3k7aL1 LEU 40 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3k7aL1 LEU 40 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 3k7aL1 SER 41 H 0.04 0.12 0.10 -0.55 8.46 8.17 3k7aL1 SER 41 HA 0.06 0.10 0.43 -0.75 4.49 4.32 3k7aL1 SER 41 HB2 0.02 -0.00 0.04 -0.04 3.95 3.97 3k7aL1 SER 41 HB3 0.03 0.07 0.08 -0.04 3.93 4.06 3k7aL1 ARG 42 H 0.04 0.15 0.12 -0.55 8.46 8.22 3k7aL1 ARG 42 HA 0.02 0.18 0.34 -0.75 4.34 4.12 3k7aL1 ARG 42 HB2 0.02 0.02 0.19 -0.04 1.90 2.09 3k7aL1 ARG 42 HB3 0.04 0.05 0.13 -0.04 1.80 1.98 3k7aL1 ARG 42 HG2 0.03 0.03 0.05 -0.04 1.67 1.74 3k7aL1 ARG 42 HG3 0.04 -0.02 0.12 -0.04 1.67 1.77 3k7aL1 ARG 42 HD2 0.02 -0.10 -0.07 -0.04 3.22 3.03 3k7aL1 ARG 42 HD3 0.02 0.04 -0.10 -0.04 3.22 3.13 3k7aL1 THR 43 H 0.01 0.15 -0.88 -0.55 8.28 7.01 3k7aL1 THR 43 HA -0.00 0.19 0.79 -0.75 4.39 4.61 3k7aL1 THR 43 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 3k7aL1 THR 43 HG23 0.00 0.00 0.11 -0.04 1.22 1.29 3k7aL1 ASP 44 H -0.01 0.38 -0.09 -0.55 8.40 8.13 3k7aL1 ASP 44 HA -0.01 0.14 0.80 -0.75 4.63 4.81 3k7aL1 ASP 44 HB2 0.00 -0.14 -0.08 -0.04 2.71 2.46 3k7aL1 ASP 44 HB3 -0.00 0.07 0.11 -0.04 2.70 2.83 3k7aL1 ALA 45 H -0.02 0.07 -0.22 -0.55 8.40 7.69 3k7aL1 ALA 45 HA -0.03 -0.01 0.22 -0.75 4.34 3.77 3k7aL1 ALA 45 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.33 3k7aL1 VAL 46 H -0.04 0.00 0.01 -0.55 8.24 7.66 3k7aL1 VAL 46 HA -0.11 0.22 0.60 -0.75 4.13 4.08 3k7aL1 VAL 46 HB -0.05 -0.11 0.18 -0.04 2.12 2.09 3k7aL1 VAL 46 HG13 -0.11 0.03 0.04 -0.04 0.97 0.90 3k7aL1 VAL 46 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 3k7aL1 ARG 47 H -0.05 0.05 0.07 -0.55 8.46 7.98 3k7aL1 ARG 47 HA -0.03 -0.01 0.05 -0.75 4.34 3.60 3k7aL1 ARG 47 HB2 -0.03 0.21 -0.15 -0.04 1.90 1.89 3k7aL1 ARG 47 HB3 -0.04 -0.10 0.12 -0.04 1.80 1.73 3k7aL1 ARG 47 HG2 -0.03 0.19 -0.00 -0.04 1.67 1.78 3k7aL1 ARG 47 HG3 -0.03 -0.08 -0.08 -0.04 1.67 1.44 3k7aL1 ARG 47 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.14 3k7aL1 ARG 47 HD3 -0.04 -0.07 0.01 -0.04 3.22 3.07 3k7aL1 CYS 48 H -0.04 0.03 -0.11 -0.55 8.50 7.83 3k7aL1 CYS 48 HA -0.01 0.24 0.65 -0.75 4.58 4.70 3k7aL1 CYS 48 HB2 0.01 -0.02 -0.10 -0.04 2.97 2.82 3k7aL1 CYS 48 HB3 -0.02 0.34 -0.01 -0.04 2.97 3.25 3k7aL1 LYS 49 H -0.00 0.17 0.06 -0.55 8.42 8.09 3k7aL1 LYS 49 HA -0.02 0.19 0.86 -0.75 4.32 4.60 3k7aL1 LYS 49 HB2 0.00 -0.01 0.16 -0.04 1.87 1.99 3k7aL1 LYS 49 HB3 -0.00 0.03 0.00 -0.04 1.79 1.78 3k7aL1 LYS 49 HG2 0.00 -0.00 -0.13 -0.04 1.46 1.29 3k7aL1 LYS 49 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 3k7aL1 LYS 49 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 3k7aL1 LYS 49 HD3 -0.01 0.05 0.09 -0.04 1.68 1.77 3k7aL1 LYS 49 HE2 -0.00 0.04 -0.12 -0.04 2.99 2.87 3k7aL1 LYS 49 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 3k7aL1 ASP 50 H -0.03 0.25 -0.03 -0.55 8.40 8.04 3k7aL1 ASP 50 HA -0.04 0.06 0.36 -0.75 4.63 4.25 3k7aL1 ASP 50 HB2 -0.01 0.18 -0.06 -0.04 2.71 2.77 3k7aL1 ASP 50 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.67 3k7aL1 CYS 51 H -0.04 0.59 -0.15 -0.55 8.50 8.35 3k7aL1 CYS 51 HA -0.22 0.12 0.61 -0.75 4.58 4.34 3k7aL1 CYS 51 HB2 0.00 -0.01 0.13 -0.04 2.97 3.06 3k7aL1 CYS 51 HB3 0.00 0.13 0.15 -0.04 2.97 3.22 3k7aL1 GLY 52 H -0.25 0.42 0.08 -0.55 8.43 8.13 3k7aL1 GLY 52 HA2 -0.10 -0.06 0.04 -0.51 4.01 3.39 3k7aL1 GLY 52 HA3 -0.13 0.10 0.27 -0.51 4.01 3.75 3k7aL1 HIS 53 H -0.51 0.17 -0.74 -0.55 8.41 6.78 3k7aL1 HIS 53 HA -0.01 0.09 0.47 -0.75 4.63 4.43 3k7aL1 HIS 53 HB2 -0.00 -0.12 0.19 -0.04 3.26 3.29 3k7aL1 HIS 53 HB3 -0.00 0.06 0.07 -0.04 3.20 3.29 3k7aL1 HIS 53 HD2 0.00 -0.15 0.07 -0.04 6.97 6.85 3k7aL1 HIS 53 HE1 -0.00 0.08 -0.02 -0.04 7.75 7.76 3k7aL1 ARG 54 H 0.04 0.23 0.24 -0.55 8.46 8.42 3k7aL1 ARG 54 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 3k7aL1 ARG 54 HB2 0.01 0.03 0.15 -0.04 1.90 2.05 3k7aL1 ARG 54 HB3 -0.01 -0.00 0.22 -0.04 1.80 1.96 3k7aL1 ARG 54 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.65 3k7aL1 ARG 54 HG3 -0.01 0.20 0.16 -0.04 1.67 1.98 3k7aL1 ARG 54 HD2 0.01 -0.02 0.08 -0.04 3.22 3.25 3k7aL1 ARG 54 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23 3k7aL1 ILE 55 H 0.07 0.07 -1.16 -0.55 8.25 6.67 3k7aL1 ILE 55 HA 0.02 0.14 0.46 -0.75 4.18 4.04 3k7aL1 ILE 55 HB 0.02 0.05 0.03 -0.04 1.89 1.95 3k7aL1 ILE 55 HG12 0.11 0.22 -0.00 -0.04 1.49 1.78 3k7aL1 ILE 55 HG13 0.05 -0.48 0.26 -0.04 1.21 1.00 3k7aL1 ILE 55 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 3k7aL1 ILE 55 HD13 0.01 -0.00 0.07 -0.04 0.88 0.92 3k7aL1 LEU 56 H 0.03 -0.19 0.12 -0.55 8.37 7.79 3k7aL1 LEU 56 HA 0.05 0.04 0.58 -0.75 4.35 4.26 3k7aL1 LEU 56 HB2 -0.04 0.22 -0.13 -0.04 1.64 1.64 3k7aL1 LEU 56 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.51 3k7aL1 LEU 56 HG -0.03 -0.09 -0.32 -0.04 1.64 1.16 3k7aL1 LEU 56 HD13 -0.18 0.08 -0.14 -0.04 0.93 0.65 3k7aL1 LEU 56 HD23 0.03 -0.05 -0.19 -0.04 0.89 0.65 3k7aL1 LEU 57 H 0.07 0.46 0.25 -0.55 8.37 8.61 3k7aL1 LEU 57 HA 0.06 0.20 0.83 -0.75 4.35 4.69 3k7aL1 LEU 57 HB2 0.05 -0.04 0.02 -0.04 1.64 1.62 3k7aL1 LEU 57 HB3 0.04 0.06 0.01 -0.04 1.64 1.71 3k7aL1 LEU 57 HG 0.03 -0.19 -0.14 -0.04 1.64 1.30 3k7aL1 LEU 57 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 3k7aL1 LEU 57 HD23 0.02 0.04 -0.11 -0.04 0.89 0.79 3k7aL1 LYS 58 H 0.07 0.17 0.10 -0.55 8.42 8.21 3k7aL1 LYS 58 HA 0.10 0.14 0.46 -0.75 4.32 4.27 3k7aL1 LYS 58 HB2 0.11 -0.01 0.12 -0.04 1.87 2.05 3k7aL1 LYS 58 HB3 0.02 -0.02 0.20 -0.04 1.79 1.95 3k7aL1 LYS 58 HG2 -0.20 0.27 0.07 -0.04 1.46 1.56 3k7aL1 LYS 58 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 3k7aL1 LYS 58 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 3k7aL1 LYS 58 HD3 -0.03 -0.04 0.06 -0.04 1.68 1.62 3k7aL1 LYS 58 HE2 -0.14 0.04 0.00 -0.04 2.99 2.85 3k7aL1 LYS 58 HE3 -0.17 0.00 0.03 -0.04 2.99 2.80 3k7aL1 ALA 59 H 0.03 0.34 -0.03 -0.55 8.40 8.20 3k7aL1 ALA 59 HA 0.00 -0.04 0.20 -0.75 4.34 3.74 3k7aL1 ALA 59 HB3 -0.06 0.01 -0.21 -0.04 1.41 1.10 3k7aL1 ARG 60 H -0.03 0.24 0.15 -0.55 8.46 8.27 3k7aL1 ARG 60 HA -0.00 0.10 0.64 -0.75 4.34 4.32 3k7aL1 ARG 60 HB2 0.00 0.00 -0.12 -0.04 1.90 1.75 3k7aL1 ARG 60 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.71 3k7aL1 ARG 60 HG2 0.01 -0.01 0.01 -0.04 1.67 1.63 3k7aL1 ARG 60 HG3 0.00 0.19 0.10 -0.04 1.67 1.92 3k7aL1 ARG 60 HD2 0.01 0.02 0.12 -0.04 3.22 3.33 3k7aL1 ARG 60 HD3 0.02 -0.00 0.02 -0.04 3.22 3.21 3k7aL1 THR 61 H -0.00 0.10 0.12 -0.55 8.28 7.95 3k7aL1 THR 61 HA -0.02 0.18 0.75 -0.75 4.39 4.55 3k7aL1 THR 61 HB -0.01 -0.01 -0.03 -0.04 4.32 4.22 3k7aL1 THR 61 HG23 -0.02 -0.08 0.08 -0.04 1.22 1.16 3k7aL1 LYS 62 H -0.02 0.09 0.18 -0.55 8.42 8.11 3k7aL1 LYS 62 HA -0.01 0.29 1.05 -0.75 4.32 4.90 3k7aL1 LYS 62 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 3k7aL1 LYS 62 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 3k7aL1 LYS 62 HG2 -0.01 0.00 -0.00 -0.04 1.46 1.41 3k7aL1 LYS 62 HG3 -0.01 0.06 -0.05 -0.04 1.46 1.42 3k7aL1 LYS 62 HD2 -0.02 -0.08 -0.47 -0.04 1.69 1.08 3k7aL1 LYS 62 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 3k7aL1 LYS 62 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 3k7aL1 LYS 62 HE3 -0.02 0.01 -0.13 -0.04 2.99 2.81 3k7aL1 ARG 63 H -0.02 0.01 0.05 -0.55 8.46 7.95 3k7aL1 ARG 63 HA -0.01 0.17 0.48 -0.75 4.34 4.22 3k7aL1 ARG 63 HB2 -0.02 0.07 0.19 -0.04 1.90 2.10 3k7aL1 ARG 63 HB3 -0.02 0.01 0.09 -0.04 1.80 1.84 3k7aL1 ARG 63 HG2 -0.02 -0.13 0.10 -0.04 1.67 1.58 3k7aL1 ARG 63 HG3 -0.03 0.03 0.01 -0.04 1.67 1.64 3k7aL1 ARG 63 HD2 -0.02 0.04 0.04 -0.04 3.22 3.24 3k7aL1 ARG 63 HD3 -0.02 0.00 0.04 -0.04 3.22 3.20 3k7aL1 LEU 64 H -0.01 0.44 -0.75 -0.55 8.37 7.51 3k7aL1 LEU 64 HA -0.01 -0.09 0.20 -0.75 4.35 3.70 3k7aL1 LEU 64 HB2 -0.01 -0.01 -0.05 -0.04 1.64 1.53 3k7aL1 LEU 64 HB3 0.01 0.04 -0.12 -0.04 1.64 1.52 3k7aL1 LEU 64 HG -0.00 0.17 0.09 -0.04 1.64 1.85 3k7aL1 LEU 64 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3k7aL1 LEU 64 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3k7aL1 VAL 65 H -0.01 0.07 0.03 -0.55 8.24 7.78 3k7aL1 VAL 65 HA -0.14 0.08 0.33 -0.75 4.13 3.64 3k7aL1 VAL 65 HB -0.24 -0.00 -0.05 -0.04 2.12 1.79 3k7aL1 VAL 65 HG13 -0.43 0.05 -0.01 -0.04 0.97 0.54 3k7aL1 VAL 65 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.91 3k7aL1 GLN 66 H -0.15 0.14 0.25 -0.55 8.47 8.16 3k7aL1 GLN 66 HA -0.02 0.10 0.73 -0.75 4.36 4.42 3k7aL1 GLN 66 HB2 -0.05 0.07 0.12 -0.04 2.15 2.26 3k7aL1 GLN 66 HB3 -0.08 -0.03 0.12 -0.04 2.02 1.98 3k7aL1 GLN 66 HG2 -0.01 -0.01 -0.11 -0.04 2.40 2.23 3k7aL1 GLN 66 HG3 -0.00 0.02 0.04 -0.04 2.39 2.41 3k7aL1 GLN 66 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 3k7aL1 GLN 66 HE22 -0.00 -0.03 -0.12 -0.04 7.69 7.50 3k7aL1 PHE 67 H 0.11 0.20 0.11 -0.55 8.34 8.20 3k7aL1 PHE 67 HA -0.00 0.16 0.97 -0.75 4.62 4.99 3k7aL1 PHE 67 HB2 -0.00 -0.00 -0.03 -0.04 3.15 3.08 3k7aL1 PHE 67 HB3 -0.00 0.09 -0.20 -0.04 3.06 2.90 3k7aL1 PHE 67 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.19 3k7aL1 PHE 67 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.28 3k7aL1 PHE 67 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 3k7aL1 GLU 68 H 0.17 0.17 0.10 -0.55 8.60 8.49 3k7aL1 GLU 68 HA 0.07 0.05 0.56 -0.75 4.29 4.21 3k7aL1 GLU 68 HB2 0.07 -0.05 0.06 -0.04 2.09 2.13 3k7aL1 GLU 68 HB3 0.05 0.04 0.11 -0.04 1.99 2.15 3k7aL1 GLU 68 HG2 0.05 0.05 0.06 -0.04 2.34 2.45 3k7aL1 GLU 68 HG3 0.06 -0.00 0.11 -0.04 2.34 2.47 3k7aL1 ALA 69 H 0.05 0.17 0.18 -0.55 8.40 8.24 3k7aL1 ALA 69 HA 0.02 0.20 0.63 -0.75 4.34 4.44 3k7aL1 ALA 69 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 3k7aL1 ARG 70 H 0.03 0.01 -0.63 -0.55 8.46 7.33 3k7aL1 ARG 70 HA 0.01 0.20 0.48 -0.75 4.34 4.28 3k7aL1 ARG 70 HB2 0.02 0.00 0.01 -0.04 1.90 1.89 3k7aL1 ARG 70 HB3 0.01 0.05 0.02 -0.04 1.80 1.84 3k7aL1 ARG 70 HG2 0.01 0.05 -0.05 -0.04 1.67 1.64 3k7aL1 ARG 70 HG3 0.02 -0.08 -0.20 -0.04 1.67 1.37 3k7aL1 ARG 70 HD2 0.02 -0.07 0.00 -0.04 3.22 3.13 3k7aL1 ARG 70 HD3 0.02 0.04 -0.01 -0.04 3.22 3.22