============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 15 1.000 -5.973 -3.269 -2.796 -99.200 -91.000 PHE 16 1.000 -2.864 4.601 -3.826 -99.200 -91.000 PHE 18 1.000 -0.990 -6.609 -5.989 -99.200 -91.000 HIS 22 0.900 1.218 -5.933 -9.748 -99.200 -91.000 HIS 30 0.900 -8.388 -7.484 -19.067 -99.200 -91.000 TRP 46 1.040 -2.413 -6.487 -0.872 -99.200 -91.000 TRP6 46 1.020 -0.065 -6.036 -0.989 -99.200 -91.000 TYR 57 0.840 5.238 -3.715 -3.733 -99.200 -91.000 TYR 68 0.840 1.501 13.501 4.476 -99.200 -91.000 TYR 75 0.840 5.263 22.017 3.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3dA16 MET 1 HA 0.01 -0.06 0.20 -0.75 4.52 3.91 1j3dA16 MET 1 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 1j3dA16 MET 1 HB3 0.01 -0.02 0.13 -0.04 2.03 2.11 1j3dA16 MET 1 HG2 0.01 0.00 -0.16 -0.04 2.63 2.44 1j3dA16 MET 1 HG3 0.01 -0.00 -0.02 -0.04 2.56 2.51 1j3dA16 MET 1 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 1j3dA16 LYS 2 H 0.01 0.21 0.12 -0.55 8.42 8.20 1j3dA16 LYS 2 HA 0.00 0.05 0.53 -0.75 4.32 4.15 1j3dA16 LYS 2 HB2 0.00 0.14 -0.42 -0.04 1.87 1.55 1j3dA16 LYS 2 HB3 0.00 -0.04 -0.14 -0.04 1.79 1.58 1j3dA16 LYS 2 HG2 -0.00 0.14 0.00 -0.04 1.46 1.56 1j3dA16 LYS 2 HG3 -0.00 -0.03 0.14 -0.04 1.46 1.52 1j3dA16 LYS 2 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1j3dA16 LYS 2 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 1j3dA16 LYS 2 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1j3dA16 LYS 2 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1j3dA16 LYS 3 H -0.01 0.13 0.11 -0.55 8.42 8.10 1j3dA16 LYS 3 HA 0.01 0.09 0.71 -0.75 4.32 4.37 1j3dA16 LYS 3 HB2 -0.01 -0.03 0.00 -0.04 1.87 1.79 1j3dA16 LYS 3 HB3 -0.02 -0.00 0.03 -0.04 1.79 1.75 1j3dA16 LYS 3 HG2 -0.00 0.02 -0.17 -0.04 1.46 1.27 1j3dA16 LYS 3 HG3 0.00 0.12 -0.03 -0.04 1.46 1.50 1j3dA16 LYS 3 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 1j3dA16 LYS 3 HD3 0.02 -0.01 0.02 -0.04 1.68 1.68 1j3dA16 LYS 3 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.85 1j3dA16 LYS 3 HE3 0.07 0.08 -0.13 -0.04 2.99 2.96 1j3dA16 ASP 4 H 0.01 0.08 0.15 -0.55 8.40 8.10 1j3dA16 ASP 4 HA 0.01 0.15 0.51 -0.75 4.63 4.54 1j3dA16 ASP 4 HB2 0.03 0.00 0.16 -0.04 2.71 2.86 1j3dA16 ASP 4 HB3 0.03 -0.13 0.11 -0.04 2.70 2.67 1j3dA16 PRO 5 HA -0.02 0.14 0.44 -0.51 4.44 4.50 1j3dA16 PRO 5 HB2 0.01 0.05 -0.00 -0.04 2.28 2.29 1j3dA16 PRO 5 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1j3dA16 PRO 5 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1j3dA16 PRO 5 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1j3dA16 PRO 5 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 1j3dA16 PRO 5 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 1j3dA16 ASN 6 H 0.03 0.03 -0.18 -0.55 8.53 7.87 1j3dA16 ASN 6 HA 0.08 0.04 0.34 -0.75 4.76 4.47 1j3dA16 ASN 6 HB2 0.11 -0.07 0.03 -0.04 2.88 2.91 1j3dA16 ASN 6 HB3 0.31 0.06 -0.00 -0.04 2.79 3.11 1j3dA16 ASN 6 HD21 0.05 -0.05 0.06 -0.04 7.03 7.05 1j3dA16 ASN 6 HD22 0.05 0.01 0.03 -0.04 7.74 7.78 1j3dA16 ALA 7 H -0.04 0.00 -0.51 -0.55 8.40 7.31 1j3dA16 ALA 7 HA -0.50 0.09 0.40 -0.75 4.34 3.58 1j3dA16 ALA 7 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.37 1j3dA16 PRO 8 HA -0.06 0.12 0.47 -0.51 4.44 4.45 1j3dA16 PRO 8 HB2 0.21 -0.01 0.20 -0.04 2.28 2.64 1j3dA16 PRO 8 HB3 -0.03 0.01 0.08 -0.04 2.02 2.03 1j3dA16 PRO 8 HG2 0.04 -0.00 0.07 -0.04 2.03 2.09 1j3dA16 PRO 8 HG3 -0.16 0.02 -0.05 -0.04 2.03 1.79 1j3dA16 PRO 8 HD2 0.07 0.10 0.07 -0.04 3.68 3.89 1j3dA16 PRO 8 HD3 -0.55 0.13 0.16 -0.04 3.65 3.35 1j3dA16 LYS 9 H -0.07 0.51 -0.16 -0.55 8.42 8.15 1j3dA16 LYS 9 HA -0.12 -0.02 0.26 -0.75 4.32 3.68 1j3dA16 LYS 9 HB2 -0.18 0.19 -0.32 -0.04 1.87 1.52 1j3dA16 LYS 9 HB3 -0.18 -0.06 0.12 -0.04 1.79 1.63 1j3dA16 LYS 9 HG2 -0.07 0.03 -0.05 -0.04 1.46 1.33 1j3dA16 LYS 9 HG3 -0.07 -0.02 -0.08 -0.04 1.46 1.25 1j3dA16 LYS 9 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.56 1j3dA16 LYS 9 HD3 -0.08 -0.02 0.06 -0.04 1.68 1.60 1j3dA16 LYS 9 HE2 -0.04 0.10 0.04 -0.04 2.99 3.04 1j3dA16 LYS 9 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1j3dA16 ARG 10 H -0.25 0.04 0.11 -0.55 8.46 7.81 1j3dA16 ARG 10 HA -0.52 0.20 0.74 -0.75 4.34 4.01 1j3dA16 ARG 10 HB2 -0.25 -0.06 -0.04 -0.04 1.90 1.52 1j3dA16 ARG 10 HB3 -0.21 0.05 0.01 -0.04 1.80 1.61 1j3dA16 ARG 10 HG2 -0.12 0.08 -0.27 -0.04 1.67 1.32 1j3dA16 ARG 10 HG3 -0.13 -0.05 -0.08 -0.04 1.67 1.37 1j3dA16 ARG 10 HD2 -0.06 -0.06 -0.04 -0.04 3.22 3.03 1j3dA16 ARG 10 HD3 -0.11 0.00 -0.04 -0.04 3.22 3.02 1j3dA16 PRO 11 HA -0.23 0.13 0.47 -0.51 4.44 4.31 1j3dA16 PRO 11 HB2 -0.06 -0.01 0.04 -0.04 2.28 2.21 1j3dA16 PRO 11 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1j3dA16 PRO 11 HG2 -0.09 -0.02 0.13 -0.04 2.03 2.01 1j3dA16 PRO 11 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1j3dA16 PRO 11 HD2 -0.17 0.05 0.17 -0.04 3.68 3.69 1j3dA16 PRO 11 HD3 -0.18 0.19 0.17 -0.04 3.65 3.79 1j3dA16 PRO 12 HA -0.39 0.08 0.54 -0.51 4.44 4.16 1j3dA16 PRO 12 HB2 -0.04 -0.03 -0.07 -0.04 2.28 2.10 1j3dA16 PRO 12 HB3 -0.14 0.06 0.03 -0.04 2.02 1.93 1j3dA16 PRO 12 HG2 -0.04 -0.11 0.13 -0.04 2.03 1.96 1j3dA16 PRO 12 HG3 -0.09 0.10 0.07 -0.04 2.03 2.07 1j3dA16 PRO 12 HD2 -0.09 0.04 0.25 -0.04 3.68 3.84 1j3dA16 PRO 12 HD3 -0.19 0.47 0.37 -0.04 3.65 4.25 1j3dA16 SER 13 H -0.09 0.13 0.17 -0.55 8.46 8.14 1j3dA16 SER 13 HA 0.05 0.25 0.83 -0.75 4.49 4.86 1j3dA16 SER 13 HB2 0.03 0.16 -0.01 -0.04 3.95 4.09 1j3dA16 SER 13 HB3 0.16 -0.17 0.03 -0.04 3.93 3.91 1j3dA16 ALA 14 H 0.14 0.23 0.15 -0.55 8.40 8.37 1j3dA16 ALA 14 HA 0.13 0.16 0.27 -0.75 4.34 4.15 1j3dA16 ALA 14 HB3 0.46 0.03 0.10 -0.04 1.41 1.96 1j3dA16 PHE 15 H 0.11 0.13 -0.08 -0.55 8.34 7.95 1j3dA16 PHE 15 HA -1.49 0.08 0.33 -0.75 4.62 2.79 1j3dA16 PHE 15 HB2 -0.15 0.04 0.09 -0.04 3.15 3.08 1j3dA16 PHE 15 HB3 -0.10 0.00 -0.01 -0.04 3.06 2.91 1j3dA16 PHE 15 HD2 -0.50 0.01 -0.04 -0.04 7.28 6.71 1j3dA16 PHE 15 HE2 0.05 -0.00 -0.07 -0.04 7.38 7.32 1j3dA16 PHE 15 HZ 0.01 0.04 0.08 -0.04 7.32 7.41 1j3dA16 PHE 16 H 0.04 0.04 -0.76 -0.55 8.34 7.11 1j3dA16 PHE 16 HA -0.34 0.08 0.43 -0.75 4.62 4.02 1j3dA16 PHE 16 HB2 -0.08 -0.08 0.11 -0.04 3.15 3.05 1j3dA16 PHE 16 HB3 -0.12 0.10 0.16 -0.04 3.06 3.16 1j3dA16 PHE 16 HD2 -0.09 -0.00 -0.09 -0.04 7.28 7.05 1j3dA16 PHE 16 HE2 -0.08 0.02 -0.01 -0.04 7.38 7.27 1j3dA16 PHE 16 HZ -0.07 0.03 -0.01 -0.04 7.32 7.23 1j3dA16 LEU 17 H -0.10 0.42 -0.11 -0.55 8.37 8.03 1j3dA16 LEU 17 HA -0.07 0.08 0.40 -0.75 4.35 4.00 1j3dA16 LEU 17 HB2 -0.12 0.14 0.26 -0.04 1.64 1.89 1j3dA16 LEU 17 HB3 -0.13 -0.01 0.05 -0.04 1.64 1.50 1j3dA16 LEU 17 HG 0.09 0.01 0.00 -0.04 1.64 1.71 1j3dA16 LEU 17 HD13 0.08 -0.05 -0.10 -0.04 0.93 0.82 1j3dA16 LEU 17 HD23 0.28 -0.01 0.05 -0.04 0.89 1.17 1j3dA16 PHE 18 H -0.60 0.29 0.02 -0.55 8.34 7.49 1j3dA16 PHE 18 HA -0.53 0.02 0.29 -0.75 4.62 3.64 1j3dA16 PHE 18 HB2 -0.80 0.03 0.07 -0.04 3.15 2.41 1j3dA16 PHE 18 HB3 -1.14 -0.00 0.07 -0.04 3.06 1.95 1j3dA16 PHE 18 HD2 -0.05 -0.01 -0.06 -0.04 7.28 7.12 1j3dA16 PHE 18 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.25 1j3dA16 PHE 18 HZ -0.06 0.01 -0.03 -0.04 7.32 7.20 1j3dA16 CYS 19 H -0.60 0.39 -0.36 -0.55 8.50 7.38 1j3dA16 CYS 19 HA -0.57 -0.01 0.35 -0.75 4.58 3.61 1j3dA16 CYS 19 HB2 -1.02 -0.01 0.10 -0.04 2.97 2.00 1j3dA16 CYS 19 HB3 -0.79 0.08 0.13 -0.04 2.97 2.35 1j3dA16 SER 20 H -0.52 0.56 -0.13 -0.55 8.46 7.82 1j3dA16 SER 20 HA -0.37 -0.06 0.41 -0.75 4.49 3.72 1j3dA16 SER 20 HB2 -0.24 0.16 0.39 -0.04 3.95 4.21 1j3dA16 SER 20 HB3 -0.16 -0.10 0.05 -0.04 3.93 3.68 1j3dA16 GLU 21 H -0.38 0.54 -0.32 -0.55 8.60 7.89 1j3dA16 GLU 21 HA -0.23 0.09 0.65 -0.75 4.29 4.04 1j3dA16 GLU 21 HB2 -0.33 -0.05 0.04 -0.04 2.09 1.71 1j3dA16 GLU 21 HB3 -0.22 -0.04 -0.02 -0.04 1.99 1.68 1j3dA16 GLU 21 HG2 -0.48 0.06 -0.02 -0.04 2.34 1.86 1j3dA16 GLU 21 HG3 -0.92 0.13 0.00 -0.04 2.34 1.51 1j3dA16 HIS 22 H -0.43 0.48 -0.09 -0.55 8.41 7.83 1j3dA16 HIS 22 HA -0.21 0.07 0.72 -0.75 4.63 4.46 1j3dA16 HIS 22 HB2 -0.73 0.12 0.13 -0.04 3.26 2.74 1j3dA16 HIS 22 HB3 -0.37 -0.09 0.17 -0.04 3.20 2.87 1j3dA16 HIS 22 HD2 -0.13 -0.03 0.01 -0.04 6.97 6.76 1j3dA16 HIS 22 HE1 0.15 -0.04 -0.03 -0.04 7.75 7.79 1j3dA16 ARG 23 H -0.22 0.26 -0.52 -0.55 8.46 7.43 1j3dA16 ARG 23 HA -0.15 0.04 0.63 -0.75 4.34 4.12 1j3dA16 ARG 23 HB2 -0.24 0.21 0.06 -0.04 1.90 1.89 1j3dA16 ARG 23 HB3 -0.17 0.11 0.11 -0.04 1.80 1.82 1j3dA16 ARG 23 HG2 -0.11 -0.03 -0.19 -0.04 1.67 1.30 1j3dA16 ARG 23 HG3 -0.14 -0.07 0.00 -0.04 1.67 1.42 1j3dA16 ARG 23 HD2 -0.16 0.06 -0.01 -0.04 3.22 3.06 1j3dA16 ARG 23 HD3 -0.12 -0.04 -0.04 -0.04 3.22 2.97 1j3dA16 PRO 24 HA -0.05 0.11 0.46 -0.51 4.44 4.45 1j3dA16 PRO 24 HB2 -0.05 0.02 0.03 -0.04 2.28 2.24 1j3dA16 PRO 24 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1j3dA16 PRO 24 HG2 -0.09 0.08 0.01 -0.04 2.03 1.99 1j3dA16 PRO 24 HG3 -0.09 0.07 0.08 -0.04 2.03 2.05 1j3dA16 PRO 24 HD2 -0.15 0.15 -0.17 -0.04 3.68 3.47 1j3dA16 PRO 24 HD3 -0.14 0.25 0.13 -0.04 3.65 3.85 1j3dA16 LYS 25 H -0.06 0.16 -0.65 -0.55 8.42 7.32 1j3dA16 LYS 25 HA -0.01 0.12 0.53 -0.75 4.32 4.20 1j3dA16 LYS 25 HB2 -0.01 0.08 0.06 -0.04 1.87 1.96 1j3dA16 LYS 25 HB3 0.01 0.09 0.02 -0.04 1.79 1.87 1j3dA16 LYS 25 HG2 0.04 -0.02 -0.16 -0.04 1.46 1.27 1j3dA16 LYS 25 HG3 0.02 -0.01 0.04 -0.04 1.46 1.48 1j3dA16 LYS 25 HD2 0.10 0.02 0.00 -0.04 1.69 1.77 1j3dA16 LYS 25 HD3 0.16 0.02 -0.01 -0.04 1.68 1.81 1j3dA16 LYS 25 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 1j3dA16 LYS 25 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.98 1j3dA16 ILE 26 H -0.03 0.30 -0.24 -0.55 8.25 7.73 1j3dA16 ILE 26 HA 0.06 0.04 0.40 -0.75 4.18 3.93 1j3dA16 ILE 26 HB -0.06 0.15 0.09 -0.04 1.89 2.04 1j3dA16 ILE 26 HG12 -0.05 0.24 0.16 -0.04 1.49 1.79 1j3dA16 ILE 26 HG13 -0.08 -0.04 0.10 -0.04 1.21 1.15 1j3dA16 ILE 26 HG23 -0.14 -0.03 0.04 -0.04 0.93 0.76 1j3dA16 ILE 26 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 1j3dA16 LYS 27 H -0.00 0.14 -0.80 -0.55 8.42 7.20 1j3dA16 LYS 27 HA 0.04 0.18 0.53 -0.75 4.32 4.32 1j3dA16 LYS 27 HB2 -0.01 0.17 0.04 -0.04 1.87 2.02 1j3dA16 LYS 27 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 1j3dA16 LYS 27 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.42 1j3dA16 LYS 27 HG3 -0.03 0.18 0.04 -0.04 1.46 1.61 1j3dA16 LYS 27 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 1j3dA16 LYS 27 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.64 1j3dA16 LYS 27 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1j3dA16 LYS 27 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 1j3dA16 SER 28 H 0.02 0.29 -0.37 -0.55 8.46 7.87 1j3dA16 SER 28 HA -0.00 0.08 0.44 -0.75 4.49 4.26 1j3dA16 SER 28 HB2 0.01 0.19 0.19 -0.04 3.95 4.30 1j3dA16 SER 28 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.86 1j3dA16 GLU 29 H 0.06 0.21 -0.15 -0.55 8.60 8.17 1j3dA16 GLU 29 HA -0.12 0.11 0.52 -0.75 4.29 4.05 1j3dA16 GLU 29 HB2 0.15 0.03 0.03 -0.04 2.09 2.25 1j3dA16 GLU 29 HB3 -0.18 -0.02 0.11 -0.04 1.99 1.85 1j3dA16 GLU 29 HG2 -0.03 0.02 -0.04 -0.04 2.34 2.25 1j3dA16 GLU 29 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.28 1j3dA16 HIS 30 H 0.06 0.10 -1.00 -0.55 8.41 7.03 1j3dA16 HIS 30 HA -0.01 0.13 0.56 -0.75 4.63 4.56 1j3dA16 HIS 30 HB2 -0.01 0.24 0.16 -0.04 3.26 3.61 1j3dA16 HIS 30 HB3 -0.01 -0.09 -0.05 -0.04 3.20 3.01 1j3dA16 HIS 30 HD2 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1j3dA16 HIS 30 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.60 1j3dA16 PRO 31 HA 0.01 0.15 0.46 -0.51 4.44 4.55 1j3dA16 PRO 31 HB2 0.00 -0.02 0.20 -0.04 2.28 2.42 1j3dA16 PRO 31 HB3 -0.01 0.05 0.12 -0.04 2.02 2.15 1j3dA16 PRO 31 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 1j3dA16 PRO 31 HG3 -0.02 0.02 0.05 -0.04 2.03 2.05 1j3dA16 PRO 31 HD2 -0.04 0.09 -0.00 -0.04 3.68 3.69 1j3dA16 PRO 31 HD3 -0.04 0.20 -0.13 -0.04 3.65 3.64 1j3dA16 GLY 32 H 0.03 0.44 0.43 -0.55 8.43 8.78 1j3dA16 GLY 32 HA2 0.01 -0.02 0.33 -0.51 4.01 3.81 1j3dA16 GLY 32 HA3 0.01 0.17 0.90 -0.51 4.01 4.58 1j3dA16 LEU 33 H 0.01 0.15 0.23 -0.55 8.37 8.22 1j3dA16 LEU 33 HA -0.00 0.10 0.83 -0.75 4.35 4.53 1j3dA16 LEU 33 HB2 0.03 0.22 0.10 -0.04 1.64 1.95 1j3dA16 LEU 33 HB3 -0.04 0.01 0.02 -0.04 1.64 1.59 1j3dA16 LEU 33 HG -0.27 0.07 0.01 -0.04 1.64 1.41 1j3dA16 LEU 33 HD13 -0.09 -0.01 0.11 -0.04 0.93 0.89 1j3dA16 LEU 33 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 1j3dA16 SER 34 H -0.03 0.00 0.17 -0.55 8.46 8.06 1j3dA16 SER 34 HA -0.02 0.31 0.78 -0.75 4.49 4.80 1j3dA16 SER 34 HB2 -0.01 -0.08 0.20 -0.04 3.95 4.02 1j3dA16 SER 34 HB3 -0.01 0.16 0.03 -0.04 3.93 4.07 1j3dA16 ILE 35 H -0.02 0.23 0.13 -0.55 8.25 8.04 1j3dA16 ILE 35 HA -0.04 0.16 0.55 -0.75 4.18 4.10 1j3dA16 ILE 35 HB -0.01 0.02 0.09 -0.04 1.89 1.94 1j3dA16 ILE 35 HG12 -0.03 -0.06 0.02 -0.04 1.49 1.38 1j3dA16 ILE 35 HG13 -0.03 0.06 0.02 -0.04 1.21 1.22 1j3dA16 ILE 35 HG23 -0.01 0.01 0.10 -0.04 0.93 0.99 1j3dA16 ILE 35 HD13 -0.07 0.03 -0.11 -0.04 0.88 0.69 1j3dA16 GLY 36 H -0.02 -0.02 -0.52 -0.55 8.43 7.33 1j3dA16 GLY 36 HA2 0.00 0.26 0.75 -0.51 4.01 4.52 1j3dA16 GLY 36 HA3 -0.01 0.06 0.30 -0.51 4.01 3.86 1j3dA16 ASP 37 H -0.03 0.08 0.08 -0.55 8.40 7.99 1j3dA16 ASP 37 HA -0.02 0.14 0.44 -0.75 4.63 4.43 1j3dA16 ASP 37 HB2 -0.07 -0.08 0.20 -0.04 2.71 2.71 1j3dA16 ASP 37 HB3 -0.10 0.11 0.01 -0.04 2.70 2.67 1j3dA16 THR 38 H -0.07 0.16 -0.07 -0.55 8.28 7.75 1j3dA16 THR 38 HA -0.09 0.09 0.37 -0.75 4.39 4.01 1j3dA16 THR 38 HB -0.07 0.16 0.12 -0.04 4.32 4.49 1j3dA16 THR 38 HG23 -0.10 0.02 -0.06 -0.04 1.22 1.04 1j3dA16 ALA 39 H -0.01 0.06 -0.78 -0.55 8.40 7.12 1j3dA16 ALA 39 HA 0.09 0.03 0.45 -0.75 4.34 4.16 1j3dA16 ALA 39 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1j3dA16 LYS 40 H 0.02 0.34 -0.31 -0.55 8.42 7.92 1j3dA16 LYS 40 HA 0.05 0.05 0.51 -0.75 4.32 4.17 1j3dA16 LYS 40 HB2 0.01 0.10 0.25 -0.04 1.87 2.18 1j3dA16 LYS 40 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1j3dA16 LYS 40 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1j3dA16 LYS 40 HG3 0.02 0.11 0.06 -0.04 1.46 1.61 1j3dA16 LYS 40 HD2 0.00 -0.06 -0.16 -0.04 1.69 1.44 1j3dA16 LYS 40 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1j3dA16 LYS 40 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1j3dA16 LYS 40 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1j3dA16 LYS 41 H 0.02 0.47 -0.14 -0.55 8.42 8.21 1j3dA16 LYS 41 HA 0.04 0.09 0.52 -0.75 4.32 4.22 1j3dA16 LYS 41 HB2 -0.02 0.09 0.13 -0.04 1.87 2.02 1j3dA16 LYS 41 HB3 0.00 -0.00 -0.01 -0.04 1.79 1.74 1j3dA16 LYS 41 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1j3dA16 LYS 41 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.38 1j3dA16 LYS 41 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 1j3dA16 LYS 41 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1j3dA16 LYS 41 HE2 -0.10 -0.04 -0.06 -0.04 2.99 2.75 1j3dA16 LYS 41 HE3 -0.16 -0.01 -0.09 -0.04 2.99 2.69 1j3dA16 LEU 42 H 0.10 0.30 -0.31 -0.55 8.37 7.92 1j3dA16 LEU 42 HA 0.29 0.10 0.55 -0.75 4.35 4.54 1j3dA16 LEU 42 HB2 0.11 0.22 0.29 -0.04 1.64 2.22 1j3dA16 LEU 42 HB3 0.28 -0.05 0.01 -0.04 1.64 1.83 1j3dA16 LEU 42 HG -0.28 -0.05 -0.00 -0.04 1.64 1.27 1j3dA16 LEU 42 HD13 -0.07 -0.04 -0.02 -0.04 0.93 0.76 1j3dA16 LEU 42 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 1j3dA16 GLY 43 H 0.34 0.50 0.04 -0.55 8.43 8.77 1j3dA16 GLY 43 HA2 0.48 -0.04 0.38 -0.51 4.01 4.31 1j3dA16 GLY 43 HA3 0.14 0.13 0.34 -0.51 4.01 4.10 1j3dA16 GLU 44 H 0.15 0.16 -0.84 -0.55 8.60 7.53 1j3dA16 GLU 44 HA 0.04 0.05 0.41 -0.75 4.29 4.03 1j3dA16 GLU 44 HB2 0.06 0.22 0.11 -0.04 2.09 2.44 1j3dA16 GLU 44 HB3 0.07 0.09 0.01 -0.04 1.99 2.12 1j3dA16 GLU 44 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 1j3dA16 GLU 44 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 1j3dA16 MET 45 H 0.18 0.29 -0.23 -0.55 8.47 8.16 1j3dA16 MET 45 HA 0.04 0.06 0.49 -0.75 4.52 4.36 1j3dA16 MET 45 HB2 0.36 0.12 0.30 -0.04 2.15 2.89 1j3dA16 MET 45 HB3 0.31 -0.07 0.02 -0.04 2.03 2.25 1j3dA16 MET 45 HG2 0.08 -0.06 0.03 -0.04 2.63 2.64 1j3dA16 MET 45 HG3 0.08 -0.01 0.01 -0.04 2.56 2.60 1j3dA16 MET 45 HE3 0.04 -0.02 0.02 -0.04 2.10 2.10 1j3dA16 TRP 46 H 0.15 0.87 0.02 -0.55 7.97 8.47 1j3dA16 TRP 46 HA -1.13 0.05 0.41 -0.75 4.62 3.19 1j3dA16 TRP 46 HB2 -0.47 -0.02 0.00 -0.04 3.23 2.70 1j3dA16 TRP 46 HB3 -0.05 0.03 0.16 -0.04 3.23 3.33 1j3dA16 TRP 46 HD1 -0.05 0.03 -0.02 -0.04 7.22 7.14 1j3dA16 TRP 46 HE1 0.07 -0.06 -0.05 -0.04 10.20 10.12 1j3dA16 TRP 46 HE3 -1.23 0.04 0.08 -0.04 7.59 6.44 1j3dA16 TRP 46 HZ2 0.10 -0.10 -0.09 -0.04 7.44 7.31 1j3dA16 TRP 46 HZ3 0.10 0.09 -0.09 -0.04 7.13 7.18 1j3dA16 TRP 46 HH2 0.20 -0.11 -0.01 -0.04 7.19 7.22 1j3dA16 SER 47 H -0.00 0.47 -0.13 -0.55 8.46 8.26 1j3dA16 SER 47 HA -0.41 -0.01 0.38 -0.75 4.49 3.70 1j3dA16 SER 47 HB2 -0.05 0.07 0.17 -0.04 3.95 4.10 1j3dA16 SER 47 HB3 -0.08 0.08 0.00 -0.04 3.93 3.89 1j3dA16 GLU 48 H -0.15 0.11 -1.07 -0.55 8.60 6.94 1j3dA16 GLU 48 HA -0.10 0.07 0.75 -0.75 4.29 4.25 1j3dA16 GLU 48 HB2 -0.04 0.08 0.24 -0.04 2.09 2.33 1j3dA16 GLU 48 HB3 -0.03 -0.14 0.09 -0.04 1.99 1.86 1j3dA16 GLU 48 HG2 -0.05 -0.06 -0.20 -0.04 2.34 1.99 1j3dA16 GLU 48 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1j3dA16 GLN 49 H -0.27 0.37 -0.03 -0.55 8.47 8.00 1j3dA16 GLN 49 HA -0.05 -0.10 0.52 -0.75 4.36 3.98 1j3dA16 GLN 49 HB2 -0.33 0.17 0.33 -0.04 2.15 2.28 1j3dA16 GLN 49 HB3 -0.14 0.04 -0.08 -0.04 2.02 1.80 1j3dA16 GLN 49 HG2 0.22 0.02 0.10 -0.04 2.40 2.71 1j3dA16 GLN 49 HG3 0.11 -0.21 0.09 -0.04 2.39 2.34 1j3dA16 GLN 49 HE21 0.04 -0.06 -0.06 -0.04 6.97 6.85 1j3dA16 GLN 49 HE22 0.06 -0.06 -0.04 -0.04 7.69 7.61 1j3dA16 SER 50 H -0.02 -0.02 0.12 -0.55 8.46 7.99 1j3dA16 SER 50 HA -0.09 0.28 0.58 -0.75 4.49 4.51 1j3dA16 SER 50 HB2 -0.03 -0.04 0.21 -0.04 3.95 4.05 1j3dA16 SER 50 HB3 -0.03 0.17 0.11 -0.04 3.93 4.13 1j3dA16 ALA 51 H -0.03 0.20 0.14 -0.55 8.40 8.17 1j3dA16 ALA 51 HA -0.02 0.04 0.42 -0.75 4.34 4.03 1j3dA16 ALA 51 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 1j3dA16 LYS 52 H 0.02 0.03 -0.31 -0.55 8.42 7.60 1j3dA16 LYS 52 HA 0.03 0.09 0.39 -0.75 4.32 4.08 1j3dA16 LYS 52 HB2 0.04 -0.04 0.10 -0.04 1.87 1.93 1j3dA16 LYS 52 HB3 0.09 0.02 0.01 -0.04 1.79 1.87 1j3dA16 LYS 52 HG2 0.08 0.04 -0.03 -0.04 1.46 1.50 1j3dA16 LYS 52 HG3 0.04 0.01 0.06 -0.04 1.46 1.52 1j3dA16 LYS 52 HD2 0.04 0.03 0.01 -0.04 1.69 1.72 1j3dA16 LYS 52 HD3 0.03 -0.03 0.02 -0.04 1.68 1.67 1j3dA16 LYS 52 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1j3dA16 LYS 52 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 1j3dA16 ASP 53 H 0.12 0.11 -0.32 -0.55 8.40 7.75 1j3dA16 ASP 53 HA 0.51 0.19 0.81 -0.75 4.63 5.39 1j3dA16 ASP 53 HB2 0.27 -0.05 0.08 -0.04 2.71 2.97 1j3dA16 ASP 53 HB3 0.58 0.03 0.18 -0.04 2.70 3.44 1j3dA16 LYS 54 H 0.23 0.14 -0.24 -0.55 8.42 7.99 1j3dA16 LYS 54 HA 0.43 0.02 0.44 -0.75 4.32 4.45 1j3dA16 LYS 54 HB2 -0.18 0.14 -0.72 -0.04 1.87 1.07 1j3dA16 LYS 54 HB3 -0.15 -0.05 -0.19 -0.04 1.79 1.35 1j3dA16 LYS 54 HG2 -0.85 -0.20 0.06 -0.04 1.46 0.43 1j3dA16 LYS 54 HG3 -1.80 0.10 0.14 -0.04 1.46 -0.14 1j3dA16 LYS 54 HD2 -0.85 -0.03 -0.01 -0.04 1.69 0.75 1j3dA16 LYS 54 HD3 -0.48 0.43 -0.06 -0.04 1.68 1.52 1j3dA16 LYS 54 HE2 -0.22 0.01 -0.12 -0.04 2.99 2.62 1j3dA16 LYS 54 HE3 -0.22 -0.12 -0.19 -0.04 2.99 2.42 1j3dA16 GLN 55 H 0.06 0.27 0.14 -0.55 8.47 8.40 1j3dA16 GLN 55 HA 0.04 0.10 0.56 -0.75 4.36 4.30 1j3dA16 GLN 55 HB2 0.01 0.34 0.35 -0.04 2.15 2.80 1j3dA16 GLN 55 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1j3dA16 GLN 55 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1j3dA16 GLN 55 HG3 -0.01 -0.01 0.09 -0.04 2.39 2.42 1j3dA16 GLN 55 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 1j3dA16 GLN 55 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1j3dA16 PRO 56 HA -0.04 0.12 0.40 -0.51 4.44 4.42 1j3dA16 PRO 56 HB2 -0.26 0.06 0.01 -0.04 2.28 2.05 1j3dA16 PRO 56 HB3 -0.10 0.06 0.10 -0.04 2.02 2.03 1j3dA16 PRO 56 HG2 -0.50 0.02 -0.00 -0.04 2.03 1.50 1j3dA16 PRO 56 HG3 -0.15 0.14 0.11 -0.04 2.03 2.10 1j3dA16 PRO 56 HD2 -0.01 -0.28 0.11 -0.04 3.68 3.46 1j3dA16 PRO 56 HD3 -0.03 0.26 0.24 -0.04 3.65 4.08 1j3dA16 TYR 57 H 0.15 0.08 -0.78 -0.55 8.29 7.19 1j3dA16 TYR 57 HA 0.12 0.19 0.59 -0.75 4.56 4.70 1j3dA16 TYR 57 HB2 0.48 0.05 -0.06 -0.04 3.06 3.48 1j3dA16 TYR 57 HB3 0.22 -0.00 0.00 -0.04 2.98 3.16 1j3dA16 TYR 57 HD2 0.27 -0.01 -0.28 -0.04 7.15 7.08 1j3dA16 TYR 57 HE2 0.16 0.03 -0.05 -0.04 6.85 6.95 1j3dA16 GLU 58 H 0.30 0.39 -0.08 -0.55 8.60 8.67 1j3dA16 GLU 58 HA 0.22 0.02 0.66 -0.75 4.29 4.44 1j3dA16 GLU 58 HB2 0.17 -0.02 0.14 -0.04 2.09 2.34 1j3dA16 GLU 58 HB3 0.33 0.03 0.16 -0.04 1.99 2.47 1j3dA16 GLU 58 HG2 0.13 0.17 0.20 -0.04 2.34 2.80 1j3dA16 GLU 58 HG3 0.14 0.04 0.29 -0.04 2.34 2.76 1j3dA16 GLN 59 H 0.11 0.37 -0.13 -0.55 8.47 8.27 1j3dA16 GLN 59 HA 0.05 0.09 0.56 -0.75 4.36 4.32 1j3dA16 GLN 59 HB2 0.03 0.05 0.07 -0.04 2.15 2.26 1j3dA16 GLN 59 HB3 0.03 0.01 0.11 -0.04 2.02 2.12 1j3dA16 GLN 59 HG2 0.04 -0.02 0.00 -0.04 2.40 2.38 1j3dA16 GLN 59 HG3 0.06 0.12 0.14 -0.04 2.39 2.66 1j3dA16 GLN 59 HE21 0.01 0.07 -0.30 -0.04 6.97 6.71 1j3dA16 GLN 59 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 1j3dA16 LYS 60 H 0.09 0.05 -0.71 -0.55 8.42 7.30 1j3dA16 LYS 60 HA 0.03 0.20 0.73 -0.75 4.32 4.52 1j3dA16 LYS 60 HB2 0.03 0.18 0.05 -0.04 1.87 2.09 1j3dA16 LYS 60 HB3 0.09 0.02 0.06 -0.04 1.79 1.92 1j3dA16 LYS 60 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 1j3dA16 LYS 60 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1j3dA16 LYS 60 HD2 0.08 -0.01 -0.07 -0.04 1.69 1.65 1j3dA16 LYS 60 HD3 0.04 -0.01 -0.41 -0.04 1.68 1.26 1j3dA16 LYS 60 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1j3dA16 LYS 60 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1j3dA16 ALA 61 H 0.09 0.11 -0.15 -0.55 8.40 7.90 1j3dA16 ALA 61 HA 0.02 0.20 0.66 -0.75 4.34 4.46 1j3dA16 ALA 61 HB3 0.06 0.04 -0.14 -0.04 1.41 1.34 1j3dA16 ALA 62 H 0.07 0.26 -0.06 -0.55 8.40 8.13 1j3dA16 ALA 62 HA 0.04 0.09 0.55 -0.75 4.34 4.27 1j3dA16 ALA 62 HB3 0.06 0.01 0.18 -0.04 1.41 1.62 1j3dA16 LYS 63 H 0.04 0.14 -0.47 -0.55 8.42 7.57 1j3dA16 LYS 63 HA 0.03 0.11 0.55 -0.75 4.32 4.25 1j3dA16 LYS 63 HB2 0.03 0.01 0.05 -0.04 1.87 1.92 1j3dA16 LYS 63 HB3 0.02 0.12 -0.03 -0.04 1.79 1.86 1j3dA16 LYS 63 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1j3dA16 LYS 63 HG3 0.02 -0.03 0.15 -0.04 1.46 1.57 1j3dA16 LYS 63 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1j3dA16 LYS 63 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1j3dA16 LYS 63 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 1j3dA16 LYS 63 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 1j3dA16 LEU 64 H 0.02 0.07 -0.71 -0.55 8.37 7.20 1j3dA16 LEU 64 HA 0.02 0.16 0.75 -0.75 4.35 4.52 1j3dA16 LEU 64 HB2 0.00 0.17 0.18 -0.04 1.64 1.95 1j3dA16 LEU 64 HB3 -0.03 0.03 0.01 -0.04 1.64 1.60 1j3dA16 LEU 64 HG 0.01 -0.05 -0.12 -0.04 1.64 1.44 1j3dA16 LEU 64 HD13 -0.00 0.00 0.04 -0.04 0.93 0.92 1j3dA16 LEU 64 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.87 1j3dA16 LYS 65 H 0.02 0.27 -0.10 -0.55 8.42 8.06 1j3dA16 LYS 65 HA 0.03 0.11 0.51 -0.75 4.32 4.21 1j3dA16 LYS 65 HB2 -0.00 0.21 0.22 -0.04 1.87 2.26 1j3dA16 LYS 65 HB3 0.03 -0.01 0.20 -0.04 1.79 1.97 1j3dA16 LYS 65 HG2 0.06 -0.05 -0.16 -0.04 1.46 1.27 1j3dA16 LYS 65 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 1j3dA16 LYS 65 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 1j3dA16 LYS 65 HD3 0.02 0.06 0.01 -0.04 1.68 1.72 1j3dA16 LYS 65 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1j3dA16 LYS 65 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 1j3dA16 GLU 66 H 0.04 0.27 -0.17 -0.55 8.60 8.19 1j3dA16 GLU 66 HA 0.04 0.06 0.40 -0.75 4.29 4.03 1j3dA16 GLU 66 HB2 0.03 0.11 0.14 -0.04 2.09 2.33 1j3dA16 GLU 66 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 1j3dA16 GLU 66 HG2 0.03 -0.02 0.08 -0.04 2.34 2.39 1j3dA16 GLU 66 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1j3dA16 LYS 67 H 0.05 0.16 -0.59 -0.55 8.42 7.49 1j3dA16 LYS 67 HA 0.04 0.04 0.44 -0.75 4.32 4.07 1j3dA16 LYS 67 HB2 0.04 0.09 0.08 -0.04 1.87 2.03 1j3dA16 LYS 67 HB3 0.05 0.17 0.01 -0.04 1.79 1.98 1j3dA16 LYS 67 HG2 0.03 0.03 0.03 -0.04 1.46 1.51 1j3dA16 LYS 67 HG3 0.04 -0.07 0.11 -0.04 1.46 1.50 1j3dA16 LYS 67 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 1j3dA16 LYS 67 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 1j3dA16 LYS 67 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1j3dA16 LYS 67 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1j3dA16 TYR 68 H 0.16 0.30 -0.48 -0.55 8.29 7.71 1j3dA16 TYR 68 HA -0.03 0.06 0.49 -0.75 4.56 4.34 1j3dA16 TYR 68 HB2 -0.03 0.15 0.14 -0.04 3.06 3.28 1j3dA16 TYR 68 HB3 -0.02 0.09 0.13 -0.04 2.98 3.14 1j3dA16 TYR 68 HD2 -0.05 -0.06 0.04 -0.04 7.15 7.04 1j3dA16 TYR 68 HE2 -0.07 -0.13 -0.04 -0.04 6.85 6.56 1j3dA16 GLU 69 H 0.07 0.34 -0.22 -0.55 8.60 8.24 1j3dA16 GLU 69 HA -0.10 0.04 0.36 -0.75 4.29 3.84 1j3dA16 GLU 69 HB2 0.01 0.18 0.14 -0.04 2.09 2.38 1j3dA16 GLU 69 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1j3dA16 GLU 69 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1j3dA16 GLU 69 HG3 0.06 0.20 0.11 -0.04 2.34 2.67 1j3dA16 LYS 70 H -0.01 0.22 -0.38 -0.55 8.42 7.70 1j3dA16 LYS 70 HA -0.02 0.09 0.57 -0.75 4.32 4.20 1j3dA16 LYS 70 HB2 0.01 0.09 0.14 -0.04 1.87 2.06 1j3dA16 LYS 70 HB3 0.00 -0.02 0.04 -0.04 1.79 1.78 1j3dA16 LYS 70 HG2 -0.00 -0.07 -0.06 -0.04 1.46 1.29 1j3dA16 LYS 70 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1j3dA16 LYS 70 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1j3dA16 LYS 70 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1j3dA16 LYS 70 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 1j3dA16 LYS 70 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.88 1j3dA16 ASP 71 H -0.01 0.49 -0.01 -0.55 8.40 8.32 1j3dA16 ASP 71 HA 0.02 -0.01 0.40 -0.75 4.63 4.29 1j3dA16 ASP 71 HB2 0.02 0.15 0.38 -0.04 2.71 3.22 1j3dA16 ASP 71 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1j3dA16 ILE 72 H -0.27 0.75 -0.03 -0.55 8.25 8.15 1j3dA16 ILE 72 HA -0.13 0.01 0.36 -0.75 4.18 3.67 1j3dA16 ILE 72 HB -0.44 0.20 0.10 -0.04 1.89 1.71 1j3dA16 ILE 72 HG12 -1.38 0.03 0.12 -0.04 1.49 0.21 1j3dA16 ILE 72 HG13 -1.76 -0.04 -0.00 -0.04 1.21 -0.64 1j3dA16 ILE 72 HG23 -0.19 -0.03 -0.08 -0.04 0.93 0.60 1j3dA16 ILE 72 HD13 -0.20 -0.01 0.00 -0.04 0.88 0.63 1j3dA16 ALA 73 H -0.08 0.21 -0.76 -0.55 8.40 7.23 1j3dA16 ALA 73 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 1j3dA16 ALA 73 HB3 -0.02 0.09 0.20 -0.04 1.41 1.64 1j3dA16 ALA 74 H 0.01 0.49 -0.01 -0.55 8.40 8.34 1j3dA16 ALA 74 HA -0.00 0.07 0.42 -0.75 4.34 4.08 1j3dA16 ALA 74 HB3 0.03 -0.00 0.08 -0.04 1.41 1.47 1j3dA16 TYR 75 H 0.12 0.47 -0.22 -0.55 8.29 8.11 1j3dA16 TYR 75 HA -0.02 0.01 0.38 -0.75 4.56 4.19 1j3dA16 TYR 75 HB2 -0.03 0.17 0.07 -0.04 3.06 3.22 1j3dA16 TYR 75 HB3 -0.05 -0.01 -0.03 -0.04 2.98 2.86 1j3dA16 TYR 75 HD2 -0.00 -0.03 -0.07 -0.04 7.15 7.01 1j3dA16 TYR 75 HE2 0.01 -0.10 -0.08 -0.04 6.85 6.63 1j3dA16 ARG 76 H 0.05 0.35 -0.47 -0.55 8.46 7.84 1j3dA16 ARG 76 HA 0.04 -0.04 0.41 -0.75 4.34 4.00 1j3dA16 ARG 76 HB2 -0.00 0.14 0.18 -0.04 1.90 2.17 1j3dA16 ARG 76 HB3 -0.00 0.07 0.25 -0.04 1.80 2.08 1j3dA16 ARG 76 HG2 -0.01 -0.03 -0.11 -0.04 1.67 1.48 1j3dA16 ARG 76 HG3 0.00 -0.05 -0.00 -0.04 1.67 1.58 1j3dA16 ARG 76 HD2 -0.02 0.02 0.00 -0.04 3.22 3.19 1j3dA16 ARG 76 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 1j3dA16 ALA 77 H -0.01 0.33 -0.04 -0.55 8.40 8.13 1j3dA16 ALA 77 HA -0.03 0.15 0.87 -0.75 4.34 4.57 1j3dA16 ALA 77 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.39 1j3dA16 LYS 78 H -0.06 0.23 -0.07 -0.55 8.42 7.97 1j3dA16 LYS 78 HA -0.03 0.21 0.71 -0.75 4.32 4.45 1j3dA16 LYS 78 HB2 -0.09 0.42 -0.05 -0.04 1.87 2.12 1j3dA16 LYS 78 HB3 -0.09 -0.06 0.06 -0.04 1.79 1.66 1j3dA16 LYS 78 HG2 -0.04 -0.08 0.05 -0.04 1.46 1.34 1j3dA16 LYS 78 HG3 -0.04 0.00 0.06 -0.04 1.46 1.44 1j3dA16 LYS 78 HD2 -0.09 0.12 -0.05 -0.04 1.69 1.63 1j3dA16 LYS 78 HD3 -0.08 -0.05 -0.00 -0.04 1.68 1.51 1j3dA16 LYS 78 HE2 -0.03 -0.05 0.00 -0.04 2.99 2.88 1j3dA16 LYS 78 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91