============================================================================= 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 -5.858 -3.057 -2.282 -99.200 -91.000 PHE 16 1.000 -2.030 4.502 -3.239 -99.200 -91.000 PHE 18 1.000 -1.109 -6.767 -5.836 -99.200 -91.000 HIS 22 0.900 0.137 -6.408 -9.911 -99.200 -91.000 HIS 30 0.900 -8.077 -6.840 -18.607 -99.200 -91.000 TRP 46 1.040 -2.142 -6.708 -0.695 -99.200 -91.000 TRP6 46 1.020 0.219 -6.385 -0.898 -99.200 -91.000 TYR 57 0.840 5.446 -4.202 -3.825 -99.200 -91.000 TYR 68 0.840 3.138 10.855 2.281 -99.200 -91.000 TYR 75 0.840 2.889 20.751 1.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3dA28 MET 1 HA 0.00 -0.03 0.18 -0.75 4.52 3.92 1j3dA28 MET 1 HB2 0.01 -0.09 0.10 -0.04 2.15 2.13 1j3dA28 MET 1 HB3 0.00 -0.02 -0.04 -0.04 2.03 1.93 1j3dA28 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.64 1j3dA28 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 1j3dA28 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1j3dA28 LYS 2 H 0.00 0.06 0.08 -0.55 8.42 8.01 1j3dA28 LYS 2 HA -0.00 -0.03 0.40 -0.75 4.32 3.93 1j3dA28 LYS 2 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 1j3dA28 LYS 2 HB3 0.01 -0.04 0.12 -0.04 1.79 1.83 1j3dA28 LYS 2 HG2 0.00 0.04 0.09 -0.04 1.46 1.55 1j3dA28 LYS 2 HG3 0.00 0.00 -0.17 -0.04 1.46 1.25 1j3dA28 LYS 2 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1j3dA28 LYS 2 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1j3dA28 LYS 2 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1j3dA28 LYS 2 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1j3dA28 LYS 3 H -0.01 0.14 0.19 -0.55 8.42 8.19 1j3dA28 LYS 3 HA -0.01 0.13 0.71 -0.75 4.32 4.40 1j3dA28 LYS 3 HB2 -0.05 -0.09 -0.12 -0.04 1.87 1.57 1j3dA28 LYS 3 HB3 -0.08 -0.01 -0.21 -0.04 1.79 1.45 1j3dA28 LYS 3 HG2 -0.02 0.29 -0.30 -0.04 1.46 1.39 1j3dA28 LYS 3 HG3 -0.04 0.04 -0.23 -0.04 1.46 1.18 1j3dA28 LYS 3 HD2 -0.12 0.05 -0.21 -0.04 1.69 1.37 1j3dA28 LYS 3 HD3 -0.02 -0.12 -0.05 -0.04 1.68 1.45 1j3dA28 LYS 3 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.87 1j3dA28 LYS 3 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.88 1j3dA28 ASP 4 H -0.01 0.10 0.08 -0.55 8.40 8.03 1j3dA28 ASP 4 HA -0.00 0.08 0.38 -0.75 4.63 4.33 1j3dA28 ASP 4 HB2 0.02 0.03 0.14 -0.04 2.71 2.86 1j3dA28 ASP 4 HB3 0.02 -0.15 0.10 -0.04 2.70 2.63 1j3dA28 PRO 5 HA -0.01 0.16 0.46 -0.51 4.44 4.53 1j3dA28 PRO 5 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 1j3dA28 PRO 5 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1j3dA28 PRO 5 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1j3dA28 PRO 5 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1j3dA28 PRO 5 HD2 0.01 0.05 0.25 -0.04 3.68 3.94 1j3dA28 PRO 5 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 1j3dA28 ASN 6 H 0.00 0.01 -0.15 -0.55 8.53 7.86 1j3dA28 ASN 6 HA 0.01 0.10 0.49 -0.75 4.76 4.61 1j3dA28 ASN 6 HB2 0.05 -0.07 0.05 -0.04 2.88 2.88 1j3dA28 ASN 6 HB3 0.09 0.03 -0.01 -0.04 2.79 2.86 1j3dA28 ASN 6 HD21 0.02 -0.04 0.04 -0.04 7.03 7.01 1j3dA28 ASN 6 HD22 0.02 0.01 -0.01 -0.04 7.74 7.71 1j3dA28 ALA 7 H -0.05 -0.11 -0.44 -0.55 8.40 7.25 1j3dA28 ALA 7 HA -0.98 0.11 0.45 -0.75 4.34 3.17 1j3dA28 ALA 7 HB3 -0.14 0.01 -0.06 -0.04 1.41 1.18 1j3dA28 PRO 8 HA -0.28 0.08 0.48 -0.51 4.44 4.20 1j3dA28 PRO 8 HB2 -0.70 0.05 0.06 -0.04 2.28 1.65 1j3dA28 PRO 8 HB3 -0.50 -0.00 0.05 -0.04 2.02 1.53 1j3dA28 PRO 8 HG2 -0.43 -0.01 -0.01 -0.04 2.03 1.54 1j3dA28 PRO 8 HG3 -0.52 0.02 0.02 -0.04 2.03 1.51 1j3dA28 PRO 8 HD2 -0.98 0.08 0.07 -0.04 3.68 2.81 1j3dA28 PRO 8 HD3 -2.50 0.13 0.17 -0.04 3.65 1.40 1j3dA28 LYS 9 H -0.08 0.17 0.11 -0.55 8.42 8.05 1j3dA28 LYS 9 HA -0.05 0.07 0.29 -0.75 4.32 3.87 1j3dA28 LYS 9 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1j3dA28 LYS 9 HB3 -0.01 -0.08 0.12 -0.04 1.79 1.77 1j3dA28 LYS 9 HG2 -0.03 -0.14 0.08 -0.04 1.46 1.33 1j3dA28 LYS 9 HG3 -0.05 0.19 -0.06 -0.04 1.46 1.50 1j3dA28 LYS 9 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 1j3dA28 LYS 9 HD3 -0.01 0.07 0.01 -0.04 1.68 1.71 1j3dA28 LYS 9 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1j3dA28 LYS 9 HE3 -0.02 0.09 0.05 -0.04 2.99 3.07 1j3dA28 ARG 10 H -0.01 0.05 0.09 -0.55 8.46 8.04 1j3dA28 ARG 10 HA 0.07 0.04 0.37 -0.75 4.34 4.07 1j3dA28 ARG 10 HB2 -0.05 -0.09 0.08 -0.04 1.90 1.79 1j3dA28 ARG 10 HB3 -0.05 0.07 0.04 -0.04 1.80 1.82 1j3dA28 ARG 10 HG2 0.00 0.06 0.05 -0.04 1.67 1.75 1j3dA28 ARG 10 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 1j3dA28 ARG 10 HD2 -0.01 0.01 0.04 -0.04 3.22 3.23 1j3dA28 ARG 10 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1j3dA28 PRO 11 HA -0.76 0.11 0.43 -0.51 4.44 3.72 1j3dA28 PRO 11 HB2 -0.36 0.02 -0.00 -0.04 2.28 1.89 1j3dA28 PRO 11 HB3 -0.88 0.06 0.04 -0.04 2.02 1.20 1j3dA28 PRO 11 HG2 -0.09 0.05 0.10 -0.04 2.03 2.04 1j3dA28 PRO 11 HG3 0.02 -0.03 0.21 -0.04 2.03 2.19 1j3dA28 PRO 11 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1j3dA28 PRO 11 HD3 0.19 0.15 0.19 -0.04 3.65 4.15 1j3dA28 PRO 12 HA -0.80 0.15 0.33 -0.51 4.44 3.61 1j3dA28 PRO 12 HB2 -0.02 -0.33 0.14 -0.04 2.28 2.03 1j3dA28 PRO 12 HB3 -0.16 0.12 0.04 -0.04 2.02 1.98 1j3dA28 PRO 12 HG2 -0.15 -0.09 0.05 -0.04 2.03 1.80 1j3dA28 PRO 12 HG3 -0.14 0.11 0.03 -0.04 2.03 1.98 1j3dA28 PRO 12 HD2 -0.50 0.10 0.13 -0.04 3.68 3.37 1j3dA28 PRO 12 HD3 -0.49 0.22 0.14 -0.04 3.65 3.48 1j3dA28 SER 13 H 0.05 -0.11 0.04 -0.55 8.46 7.89 1j3dA28 SER 13 HA 0.02 0.17 0.38 -0.75 4.49 4.30 1j3dA28 SER 13 HB2 -0.00 0.37 -0.12 -0.04 3.95 4.15 1j3dA28 SER 13 HB3 0.08 -0.09 -0.08 -0.04 3.93 3.80 1j3dA28 ALA 14 H 0.06 0.15 0.10 -0.55 8.40 8.17 1j3dA28 ALA 14 HA 0.14 0.07 0.29 -0.75 4.34 4.08 1j3dA28 ALA 14 HB3 0.36 0.04 -0.02 -0.04 1.41 1.75 1j3dA28 PHE 15 H 0.13 0.72 0.24 -0.55 8.34 8.87 1j3dA28 PHE 15 HA -1.33 0.06 0.35 -0.75 4.62 2.95 1j3dA28 PHE 15 HB2 -0.11 0.07 0.14 -0.04 3.15 3.22 1j3dA28 PHE 15 HB3 -0.09 0.04 0.03 -0.04 3.06 3.01 1j3dA28 PHE 15 HD2 -0.39 0.02 -0.02 -0.04 7.28 6.85 1j3dA28 PHE 15 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1j3dA28 PHE 15 HZ -0.01 0.02 0.08 -0.04 7.32 7.38 1j3dA28 PHE 16 H 0.02 -0.03 -0.72 -0.55 8.34 7.06 1j3dA28 PHE 16 HA -0.37 0.16 0.40 -0.75 4.62 4.06 1j3dA28 PHE 16 HB2 -0.10 0.09 -0.00 -0.04 3.15 3.09 1j3dA28 PHE 16 HB3 -0.14 -0.22 0.05 -0.04 3.06 2.71 1j3dA28 PHE 16 HD2 -0.10 -0.02 -0.14 -0.04 7.28 6.97 1j3dA28 PHE 16 HE2 -0.07 0.03 -0.05 -0.04 7.38 7.25 1j3dA28 PHE 16 HZ -0.06 0.05 -0.04 -0.04 7.32 7.22 1j3dA28 LEU 17 H -0.12 0.05 -0.29 -0.55 8.37 7.46 1j3dA28 LEU 17 HA -0.07 0.12 0.36 -0.75 4.35 4.00 1j3dA28 LEU 17 HB2 -0.15 0.15 0.24 -0.04 1.64 1.83 1j3dA28 LEU 17 HB3 -0.11 0.05 0.07 -0.04 1.64 1.60 1j3dA28 LEU 17 HG 0.21 0.13 0.16 -0.04 1.64 2.10 1j3dA28 LEU 17 HD13 0.14 0.03 -0.02 -0.04 0.93 1.04 1j3dA28 LEU 17 HD23 0.08 -0.06 0.02 -0.04 0.89 0.88 1j3dA28 PHE 18 H -0.64 0.23 -0.00 -0.55 8.34 7.37 1j3dA28 PHE 18 HA -0.52 0.04 0.29 -0.75 4.62 3.68 1j3dA28 PHE 18 HB2 -0.99 0.04 0.09 -0.04 3.15 2.25 1j3dA28 PHE 18 HB3 -1.16 0.00 0.07 -0.04 3.06 1.93 1j3dA28 PHE 18 HD2 -0.05 0.01 -0.06 -0.04 7.28 7.14 1j3dA28 PHE 18 HE2 0.03 -0.07 -0.05 -0.04 7.38 7.26 1j3dA28 PHE 18 HZ -0.24 0.03 -0.01 -0.04 7.32 7.06 1j3dA28 CYS 19 H -0.55 0.37 -0.36 -0.55 8.50 7.41 1j3dA28 CYS 19 HA -0.46 -0.03 0.44 -0.75 4.58 3.77 1j3dA28 CYS 19 HB2 -0.96 0.00 0.12 -0.04 2.97 2.10 1j3dA28 CYS 19 HB3 -0.78 0.08 0.15 -0.04 2.97 2.38 1j3dA28 SER 20 H -0.54 0.59 -0.07 -0.55 8.46 7.90 1j3dA28 SER 20 HA -0.39 -0.05 0.41 -0.75 4.49 3.71 1j3dA28 SER 20 HB2 -0.28 0.14 0.35 -0.04 3.95 4.12 1j3dA28 SER 20 HB3 -0.19 -0.08 0.04 -0.04 3.93 3.65 1j3dA28 GLU 21 H -0.33 0.48 -0.35 -0.55 8.60 7.86 1j3dA28 GLU 21 HA -0.17 0.10 0.62 -0.75 4.29 4.09 1j3dA28 GLU 21 HB2 -0.19 -0.04 0.02 -0.04 2.09 1.84 1j3dA28 GLU 21 HB3 -0.14 -0.05 -0.04 -0.04 1.99 1.72 1j3dA28 GLU 21 HG2 -0.40 0.04 -0.07 -0.04 2.34 1.88 1j3dA28 GLU 21 HG3 -0.46 0.14 -0.01 -0.04 2.34 1.96 1j3dA28 HIS 22 H -0.31 0.43 -0.02 -0.55 8.41 7.96 1j3dA28 HIS 22 HA -0.24 0.06 0.62 -0.75 4.63 4.32 1j3dA28 HIS 22 HB2 -0.65 0.15 0.23 -0.04 3.26 2.95 1j3dA28 HIS 22 HB3 -0.35 -0.07 -0.02 -0.04 3.20 2.71 1j3dA28 HIS 22 HD2 -1.41 0.09 0.04 -0.04 6.97 5.63 1j3dA28 HIS 22 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 1j3dA28 ARG 23 H -0.21 0.77 0.09 -0.55 8.46 8.56 1j3dA28 ARG 23 HA -0.11 -0.07 0.33 -0.75 4.34 3.73 1j3dA28 ARG 23 HB2 -0.22 0.24 0.13 -0.04 1.90 2.01 1j3dA28 ARG 23 HB3 -0.15 0.09 0.04 -0.04 1.80 1.74 1j3dA28 ARG 23 HG2 -0.10 -0.04 -0.06 -0.04 1.67 1.44 1j3dA28 ARG 23 HG3 -0.14 -0.07 -0.02 -0.04 1.67 1.39 1j3dA28 ARG 23 HD2 -0.11 0.05 -0.07 -0.04 3.22 3.05 1j3dA28 ARG 23 HD3 -0.10 -0.04 -0.06 -0.04 3.22 2.98 1j3dA28 PRO 24 HA -0.05 0.05 0.40 -0.51 4.44 4.33 1j3dA28 PRO 24 HB2 -0.06 0.01 -0.03 -0.04 2.28 2.16 1j3dA28 PRO 24 HB3 -0.06 0.01 0.07 -0.04 2.02 1.99 1j3dA28 PRO 24 HG2 -0.12 0.15 -0.05 -0.04 2.03 1.97 1j3dA28 PRO 24 HG3 -0.10 0.06 0.04 -0.04 2.03 2.00 1j3dA28 PRO 24 HD2 -0.16 -0.03 -0.91 -0.04 3.68 2.54 1j3dA28 PRO 24 HD3 -0.13 0.19 -0.01 -0.04 3.65 3.65 1j3dA28 LYS 25 H -0.09 0.42 -0.42 -0.55 8.42 7.77 1j3dA28 LYS 25 HA -0.04 0.05 0.55 -0.75 4.32 4.12 1j3dA28 LYS 25 HB2 -0.13 0.07 0.17 -0.04 1.87 1.94 1j3dA28 LYS 25 HB3 -0.05 0.12 0.23 -0.04 1.79 2.05 1j3dA28 LYS 25 HG2 0.02 -0.05 -0.10 -0.04 1.46 1.29 1j3dA28 LYS 25 HG3 -0.03 -0.02 0.08 -0.04 1.46 1.44 1j3dA28 LYS 25 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.63 1j3dA28 LYS 25 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1j3dA28 LYS 25 HE2 -0.08 -0.04 -0.00 -0.04 2.99 2.83 1j3dA28 LYS 25 HE3 -0.10 0.00 0.02 -0.04 2.99 2.88 1j3dA28 ILE 26 H -0.03 0.61 -0.04 -0.55 8.25 8.25 1j3dA28 ILE 26 HA 0.09 0.01 0.38 -0.75 4.18 3.91 1j3dA28 ILE 26 HB -0.04 0.15 0.05 -0.04 1.89 2.01 1j3dA28 ILE 26 HG12 -0.02 0.21 -0.08 -0.04 1.49 1.56 1j3dA28 ILE 26 HG13 -0.06 -0.07 -0.07 -0.04 1.21 0.97 1j3dA28 ILE 26 HG23 -0.13 -0.03 0.01 -0.04 0.93 0.74 1j3dA28 ILE 26 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1j3dA28 LYS 27 H -0.00 0.23 -0.79 -0.55 8.42 7.30 1j3dA28 LYS 27 HA 0.04 0.14 0.52 -0.75 4.32 4.26 1j3dA28 LYS 27 HB2 -0.01 0.23 0.10 -0.04 1.87 2.15 1j3dA28 LYS 27 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.72 1j3dA28 LYS 27 HG2 -0.01 -0.08 0.09 -0.04 1.46 1.42 1j3dA28 LYS 27 HG3 -0.02 0.15 0.01 -0.04 1.46 1.56 1j3dA28 LYS 27 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.58 1j3dA28 LYS 27 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1j3dA28 LYS 27 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.92 1j3dA28 LYS 27 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1j3dA28 SER 28 H 0.02 0.34 -0.29 -0.55 8.46 7.98 1j3dA28 SER 28 HA -0.00 0.07 0.45 -0.75 4.49 4.26 1j3dA28 SER 28 HB2 0.01 0.21 0.23 -0.04 3.95 4.35 1j3dA28 SER 28 HB3 -0.01 -0.03 -0.00 -0.04 3.93 3.85 1j3dA28 GLU 29 H 0.05 0.22 -0.12 -0.55 8.60 8.21 1j3dA28 GLU 29 HA -0.12 0.09 0.49 -0.75 4.29 3.99 1j3dA28 GLU 29 HB2 0.13 0.03 0.05 -0.04 2.09 2.25 1j3dA28 GLU 29 HB3 -0.22 -0.02 0.10 -0.04 1.99 1.81 1j3dA28 GLU 29 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.19 1j3dA28 GLU 29 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 1j3dA28 HIS 30 H 0.06 0.11 -1.08 -0.55 8.41 6.94 1j3dA28 HIS 30 HA -0.00 0.12 0.54 -0.75 4.63 4.53 1j3dA28 HIS 30 HB2 -0.01 0.25 0.16 -0.04 3.26 3.61 1j3dA28 HIS 30 HB3 -0.01 -0.10 -0.04 -0.04 3.20 3.01 1j3dA28 HIS 30 HD2 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1j3dA28 HIS 30 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.60 1j3dA28 PRO 31 HA 0.02 0.15 0.47 -0.51 4.44 4.57 1j3dA28 PRO 31 HB2 0.00 -0.02 0.20 -0.04 2.28 2.41 1j3dA28 PRO 31 HB3 -0.00 0.05 0.14 -0.04 2.02 2.16 1j3dA28 PRO 31 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 1j3dA28 PRO 31 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 1j3dA28 PRO 31 HD2 -0.03 0.09 -0.01 -0.04 3.68 3.68 1j3dA28 PRO 31 HD3 -0.04 0.23 -0.11 -0.04 3.65 3.68 1j3dA28 GLY 32 H 0.03 0.40 0.45 -0.55 8.43 8.77 1j3dA28 GLY 32 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1j3dA28 GLY 32 HA3 0.02 0.16 0.90 -0.51 4.01 4.58 1j3dA28 LEU 33 H 0.02 0.15 0.25 -0.55 8.37 8.23 1j3dA28 LEU 33 HA 0.00 0.10 0.82 -0.75 4.35 4.52 1j3dA28 LEU 33 HB2 0.04 0.24 0.10 -0.04 1.64 1.99 1j3dA28 LEU 33 HB3 -0.03 0.00 0.02 -0.04 1.64 1.59 1j3dA28 LEU 33 HG -0.26 0.07 0.00 -0.04 1.64 1.41 1j3dA28 LEU 33 HD13 -0.09 -0.01 0.08 -0.04 0.93 0.88 1j3dA28 LEU 33 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 1j3dA28 SER 34 H -0.02 0.00 0.16 -0.55 8.46 8.06 1j3dA28 SER 34 HA -0.02 0.31 0.78 -0.75 4.49 4.81 1j3dA28 SER 34 HB2 -0.01 -0.08 0.20 -0.04 3.95 4.02 1j3dA28 SER 34 HB3 -0.01 0.16 0.03 -0.04 3.93 4.07 1j3dA28 ILE 35 H -0.02 0.23 0.12 -0.55 8.25 8.04 1j3dA28 ILE 35 HA -0.03 0.16 0.57 -0.75 4.18 4.12 1j3dA28 ILE 35 HB -0.01 0.02 0.09 -0.04 1.89 1.95 1j3dA28 ILE 35 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.38 1j3dA28 ILE 35 HG13 -0.02 0.07 0.02 -0.04 1.21 1.23 1j3dA28 ILE 35 HG23 -0.01 0.01 0.10 -0.04 0.93 1.00 1j3dA28 ILE 35 HD13 -0.06 0.03 -0.11 -0.04 0.88 0.70 1j3dA28 GLY 36 H -0.02 -0.01 -0.51 -0.55 8.43 7.35 1j3dA28 GLY 36 HA2 0.00 0.26 0.76 -0.51 4.01 4.52 1j3dA28 GLY 36 HA3 -0.00 0.07 0.30 -0.51 4.01 3.86 1j3dA28 ASP 37 H -0.02 0.09 0.08 -0.55 8.40 8.00 1j3dA28 ASP 37 HA -0.02 0.13 0.42 -0.75 4.63 4.40 1j3dA28 ASP 37 HB2 -0.07 -0.08 0.17 -0.04 2.71 2.70 1j3dA28 ASP 37 HB3 -0.09 0.11 0.01 -0.04 2.70 2.69 1j3dA28 THR 38 H -0.06 0.15 -0.12 -0.55 8.28 7.69 1j3dA28 THR 38 HA -0.09 0.10 0.34 -0.75 4.39 3.99 1j3dA28 THR 38 HB -0.06 0.16 0.11 -0.04 4.32 4.49 1j3dA28 THR 38 HG23 -0.08 0.01 -0.14 -0.04 1.22 0.96 1j3dA28 ALA 39 H -0.01 0.07 -0.73 -0.55 8.40 7.18 1j3dA28 ALA 39 HA 0.09 0.01 0.43 -0.75 4.34 4.11 1j3dA28 ALA 39 HB3 0.06 0.04 0.09 -0.04 1.41 1.57 1j3dA28 LYS 40 H 0.02 0.43 -0.25 -0.55 8.42 8.06 1j3dA28 LYS 40 HA 0.04 0.04 0.46 -0.75 4.32 4.10 1j3dA28 LYS 40 HB2 0.00 0.09 0.22 -0.04 1.87 2.14 1j3dA28 LYS 40 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1j3dA28 LYS 40 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1j3dA28 LYS 40 HG3 0.02 0.11 0.07 -0.04 1.46 1.61 1j3dA28 LYS 40 HD2 0.00 -0.06 -0.11 -0.04 1.69 1.48 1j3dA28 LYS 40 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1j3dA28 LYS 40 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1j3dA28 LYS 40 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 1j3dA28 LYS 41 H 0.01 0.47 -0.22 -0.55 8.42 8.13 1j3dA28 LYS 41 HA 0.03 0.09 0.51 -0.75 4.32 4.20 1j3dA28 LYS 41 HB2 -0.02 0.06 0.07 -0.04 1.87 1.94 1j3dA28 LYS 41 HB3 -0.02 0.04 0.02 -0.04 1.79 1.79 1j3dA28 LYS 41 HG2 0.03 -0.03 0.07 -0.04 1.46 1.49 1j3dA28 LYS 41 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 1j3dA28 LYS 41 HD2 -0.03 -0.00 -0.06 -0.04 1.69 1.55 1j3dA28 LYS 41 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1j3dA28 LYS 41 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1j3dA28 LYS 41 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.81 1j3dA28 LEU 42 H 0.09 0.31 -0.34 -0.55 8.37 7.88 1j3dA28 LEU 42 HA 0.25 0.09 0.57 -0.75 4.35 4.52 1j3dA28 LEU 42 HB2 0.11 0.22 0.29 -0.04 1.64 2.22 1j3dA28 LEU 42 HB3 0.29 -0.05 0.04 -0.04 1.64 1.87 1j3dA28 LEU 42 HG -0.30 -0.04 -0.02 -0.04 1.64 1.24 1j3dA28 LEU 42 HD13 -0.08 -0.06 -0.10 -0.04 0.93 0.66 1j3dA28 LEU 42 HD23 -0.21 -0.03 -0.02 -0.04 0.89 0.60 1j3dA28 GLY 43 H 0.32 0.50 0.12 -0.55 8.43 8.82 1j3dA28 GLY 43 HA2 0.40 -0.03 0.38 -0.51 4.01 4.25 1j3dA28 GLY 43 HA3 0.09 0.12 0.34 -0.51 4.01 4.04 1j3dA28 GLU 44 H 0.11 0.17 -0.77 -0.55 8.60 7.56 1j3dA28 GLU 44 HA 0.01 0.04 0.40 -0.75 4.29 3.99 1j3dA28 GLU 44 HB2 0.03 0.21 0.12 -0.04 2.09 2.42 1j3dA28 GLU 44 HB3 0.05 0.06 0.00 -0.04 1.99 2.05 1j3dA28 GLU 44 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1j3dA28 GLU 44 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1j3dA28 MET 45 H 0.12 0.27 -0.31 -0.55 8.47 8.01 1j3dA28 MET 45 HA 0.03 0.07 0.53 -0.75 4.52 4.39 1j3dA28 MET 45 HB2 0.27 0.13 0.34 -0.04 2.15 2.84 1j3dA28 MET 45 HB3 0.27 -0.09 0.03 -0.04 2.03 2.20 1j3dA28 MET 45 HG2 0.07 -0.05 0.02 -0.04 2.63 2.64 1j3dA28 MET 45 HG3 0.08 0.19 0.11 -0.04 2.56 2.90 1j3dA28 MET 45 HE3 0.02 0.02 -0.03 -0.04 2.10 2.07 1j3dA28 TRP 46 H -0.04 0.92 0.09 -0.55 7.97 8.39 1j3dA28 TRP 46 HA -1.18 0.01 0.39 -0.75 4.62 3.09 1j3dA28 TRP 46 HB2 -1.06 -0.05 0.02 -0.04 3.23 2.10 1j3dA28 TRP 46 HB3 -0.21 0.06 0.14 -0.04 3.23 3.18 1j3dA28 TRP 46 HD1 -0.06 0.04 -0.02 -0.04 7.22 7.14 1j3dA28 TRP 46 HE1 0.05 -0.02 -0.04 -0.04 10.20 10.15 1j3dA28 TRP 46 HE3 -1.06 0.02 0.10 -0.04 7.59 6.61 1j3dA28 TRP 46 HZ2 0.08 -0.06 -0.07 -0.04 7.44 7.35 1j3dA28 TRP 46 HZ3 0.14 0.11 -0.03 -0.04 7.13 7.31 1j3dA28 TRP 46 HH2 0.20 -0.12 0.02 -0.04 7.19 7.25 1j3dA28 SER 47 H -0.07 0.44 -0.28 -0.55 8.46 8.00 1j3dA28 SER 47 HA -0.41 -0.01 0.39 -0.75 4.49 3.70 1j3dA28 SER 47 HB2 -0.08 0.07 0.15 -0.04 3.95 4.05 1j3dA28 SER 47 HB3 -0.09 0.10 -0.01 -0.04 3.93 3.89 1j3dA28 GLU 48 H -0.18 0.39 -0.82 -0.55 8.60 7.45 1j3dA28 GLU 48 HA -0.11 0.08 0.76 -0.75 4.29 4.27 1j3dA28 GLU 48 HB2 -0.05 0.13 0.22 -0.04 2.09 2.35 1j3dA28 GLU 48 HB3 -0.03 -0.14 0.07 -0.04 1.99 1.85 1j3dA28 GLU 48 HG2 -0.05 -0.03 -0.01 -0.04 2.34 2.21 1j3dA28 GLU 48 HG3 -0.05 0.16 -0.05 -0.04 2.34 2.37 1j3dA28 GLN 49 H -0.27 0.34 0.02 -0.55 8.47 8.02 1j3dA28 GLN 49 HA -0.01 -0.12 0.43 -0.75 4.36 3.90 1j3dA28 GLN 49 HB2 -0.44 0.13 0.20 -0.04 2.15 2.00 1j3dA28 GLN 49 HB3 0.02 -0.12 0.00 -0.04 2.02 1.88 1j3dA28 GLN 49 HG2 -0.18 0.21 0.00 -0.04 2.40 2.40 1j3dA28 GLN 49 HG3 0.13 -0.04 0.10 -0.04 2.39 2.54 1j3dA28 GLN 49 HE21 0.26 -0.02 -0.16 -0.04 6.97 7.01 1j3dA28 GLN 49 HE22 0.27 -0.04 -0.04 -0.04 7.69 7.84 1j3dA28 SER 50 H -0.00 -0.04 0.14 -0.55 8.46 8.01 1j3dA28 SER 50 HA -0.07 0.29 0.58 -0.75 4.49 4.53 1j3dA28 SER 50 HB2 -0.02 -0.03 0.22 -0.04 3.95 4.08 1j3dA28 SER 50 HB3 -0.02 0.17 0.13 -0.04 3.93 4.18 1j3dA28 ALA 51 H -0.02 0.21 0.14 -0.55 8.40 8.18 1j3dA28 ALA 51 HA -0.01 0.09 0.46 -0.75 4.34 4.12 1j3dA28 ALA 51 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1j3dA28 LYS 52 H 0.03 0.01 -0.39 -0.55 8.42 7.52 1j3dA28 LYS 52 HA 0.03 0.15 0.54 -0.75 4.32 4.28 1j3dA28 LYS 52 HB2 0.04 -0.02 0.09 -0.04 1.87 1.93 1j3dA28 LYS 52 HB3 0.08 0.01 0.03 -0.04 1.79 1.87 1j3dA28 LYS 52 HG2 0.06 0.03 -0.03 -0.04 1.46 1.48 1j3dA28 LYS 52 HG3 0.03 0.02 0.05 -0.04 1.46 1.52 1j3dA28 LYS 52 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1j3dA28 LYS 52 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 1j3dA28 LYS 52 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 1j3dA28 LYS 52 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1j3dA28 ASP 53 H 0.13 0.08 -0.23 -0.55 8.40 7.83 1j3dA28 ASP 53 HA 0.51 0.20 0.79 -0.75 4.63 5.37 1j3dA28 ASP 53 HB2 0.27 -0.07 0.08 -0.04 2.71 2.94 1j3dA28 ASP 53 HB3 0.53 0.04 0.22 -0.04 2.70 3.44 1j3dA28 LYS 54 H 0.23 0.07 -0.35 -0.55 8.42 7.82 1j3dA28 LYS 54 HA 0.52 0.03 0.46 -0.75 4.32 4.57 1j3dA28 LYS 54 HB2 -0.14 0.09 -0.71 -0.04 1.87 1.06 1j3dA28 LYS 54 HB3 -0.13 -0.02 -0.16 -0.04 1.79 1.45 1j3dA28 LYS 54 HG2 -0.82 -0.19 0.08 -0.04 1.46 0.49 1j3dA28 LYS 54 HG3 -1.73 0.09 0.14 -0.04 1.46 -0.08 1j3dA28 LYS 54 HD2 -0.87 -0.02 -0.01 -0.04 1.69 0.74 1j3dA28 LYS 54 HD3 -0.49 0.42 -0.07 -0.04 1.68 1.50 1j3dA28 LYS 54 HE2 -0.20 -0.02 -0.18 -0.04 2.99 2.55 1j3dA28 LYS 54 HE3 -0.23 -0.14 -0.12 -0.04 2.99 2.46 1j3dA28 GLN 55 H 0.07 0.17 0.04 -0.55 8.47 8.21 1j3dA28 GLN 55 HA 0.06 0.11 0.56 -0.75 4.36 4.34 1j3dA28 GLN 55 HB2 0.01 0.35 0.32 -0.04 2.15 2.80 1j3dA28 GLN 55 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 1j3dA28 GLN 55 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 1j3dA28 GLN 55 HG3 -0.00 0.01 0.10 -0.04 2.39 2.46 1j3dA28 GLN 55 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.90 1j3dA28 GLN 55 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1j3dA28 PRO 56 HA -0.03 0.13 0.43 -0.51 4.44 4.46 1j3dA28 PRO 56 HB2 -0.26 0.05 0.01 -0.04 2.28 2.04 1j3dA28 PRO 56 HB3 -0.10 0.07 0.10 -0.04 2.02 2.05 1j3dA28 PRO 56 HG2 -0.49 0.02 -0.02 -0.04 2.03 1.50 1j3dA28 PRO 56 HG3 -0.14 0.16 0.11 -0.04 2.03 2.12 1j3dA28 PRO 56 HD2 0.01 -0.31 0.03 -0.04 3.68 3.37 1j3dA28 PRO 56 HD3 -0.02 0.32 0.22 -0.04 3.65 4.13 1j3dA28 TYR 57 H 0.16 0.10 -0.76 -0.55 8.29 7.23 1j3dA28 TYR 57 HA 0.11 0.17 0.60 -0.75 4.56 4.68 1j3dA28 TYR 57 HB2 0.47 0.08 -0.06 -0.04 3.06 3.51 1j3dA28 TYR 57 HB3 0.19 -0.05 0.02 -0.04 2.98 3.09 1j3dA28 TYR 57 HD2 0.26 -0.02 -0.30 -0.04 7.15 7.04 1j3dA28 TYR 57 HE2 0.15 0.04 -0.06 -0.04 6.85 6.94 1j3dA28 GLU 58 H 0.29 0.40 -0.12 -0.55 8.60 8.63 1j3dA28 GLU 58 HA 0.21 -0.03 0.58 -0.75 4.29 4.29 1j3dA28 GLU 58 HB2 0.15 -0.00 0.11 -0.04 2.09 2.30 1j3dA28 GLU 58 HB3 0.28 0.07 0.17 -0.04 1.99 2.47 1j3dA28 GLU 58 HG2 0.14 0.25 0.33 -0.04 2.34 3.02 1j3dA28 GLU 58 HG3 0.11 0.02 0.17 -0.04 2.34 2.60 1j3dA28 GLN 59 H 0.10 0.27 -0.31 -0.55 8.47 7.99 1j3dA28 GLN 59 HA 0.05 0.10 0.57 -0.75 4.36 4.32 1j3dA28 GLN 59 HB2 0.03 0.05 0.05 -0.04 2.15 2.24 1j3dA28 GLN 59 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1j3dA28 GLN 59 HG2 0.03 -0.00 0.01 -0.04 2.40 2.40 1j3dA28 GLN 59 HG3 0.05 -0.02 0.02 -0.04 2.39 2.40 1j3dA28 GLN 59 HE21 0.03 0.03 0.05 -0.04 6.97 7.04 1j3dA28 GLN 59 HE22 0.01 -0.06 -0.09 -0.04 7.69 7.51 1j3dA28 LYS 60 H 0.09 0.11 -0.58 -0.55 8.42 7.48 1j3dA28 LYS 60 HA 0.03 0.20 0.68 -0.75 4.32 4.48 1j3dA28 LYS 60 HB2 0.05 0.27 0.14 -0.04 1.87 2.30 1j3dA28 LYS 60 HB3 0.10 -0.03 0.06 -0.04 1.79 1.88 1j3dA28 LYS 60 HG2 0.03 -0.01 0.08 -0.04 1.46 1.51 1j3dA28 LYS 60 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1j3dA28 LYS 60 HD2 0.07 0.01 0.00 -0.04 1.69 1.74 1j3dA28 LYS 60 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.64 1j3dA28 LYS 60 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 1j3dA28 LYS 60 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1j3dA28 ALA 61 H 0.07 0.19 -0.08 -0.55 8.40 8.04 1j3dA28 ALA 61 HA -0.06 0.20 0.61 -0.75 4.34 4.34 1j3dA28 ALA 61 HB3 0.03 0.05 0.05 -0.04 1.41 1.50 1j3dA28 ALA 62 H 0.04 0.26 -0.12 -0.55 8.40 8.04 1j3dA28 ALA 62 HA 0.01 0.07 0.45 -0.75 4.34 4.13 1j3dA28 ALA 62 HB3 0.04 0.01 0.16 -0.04 1.41 1.59 1j3dA28 LYS 63 H 0.02 0.21 -0.37 -0.55 8.42 7.72 1j3dA28 LYS 63 HA 0.02 0.09 0.45 -0.75 4.32 4.13 1j3dA28 LYS 63 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 1j3dA28 LYS 63 HB3 0.02 0.10 -0.02 -0.04 1.79 1.85 1j3dA28 LYS 63 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1j3dA28 LYS 63 HG3 0.02 -0.02 0.10 -0.04 1.46 1.51 1j3dA28 LYS 63 HD2 0.02 0.05 0.03 -0.04 1.69 1.74 1j3dA28 LYS 63 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1j3dA28 LYS 63 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1j3dA28 LYS 63 HE3 0.02 0.01 0.03 -0.04 2.99 3.00 1j3dA28 LEU 64 H -0.03 0.06 -0.84 -0.55 8.37 7.02 1j3dA28 LEU 64 HA 0.03 0.16 0.67 -0.75 4.35 4.45 1j3dA28 LEU 64 HB2 -0.11 0.04 0.19 -0.04 1.64 1.72 1j3dA28 LEU 64 HB3 -0.32 -0.02 0.03 -0.04 1.64 1.29 1j3dA28 LEU 64 HG -0.00 -0.04 -0.09 -0.04 1.64 1.47 1j3dA28 LEU 64 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.86 1j3dA28 LEU 64 HD23 0.07 -0.00 0.03 -0.04 0.89 0.95 1j3dA28 LYS 65 H -0.06 0.38 -0.09 -0.55 8.42 8.10 1j3dA28 LYS 65 HA -0.08 0.08 0.55 -0.75 4.32 4.12 1j3dA28 LYS 65 HB2 -0.08 0.13 0.13 -0.04 1.87 2.01 1j3dA28 LYS 65 HB3 -0.02 0.02 0.22 -0.04 1.79 1.97 1j3dA28 LYS 65 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.24 1j3dA28 LYS 65 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 1j3dA28 LYS 65 HD2 -0.04 0.14 0.03 -0.04 1.69 1.79 1j3dA28 LYS 65 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.60 1j3dA28 LYS 65 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1j3dA28 LYS 65 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1j3dA28 GLU 66 H 0.01 0.36 -0.05 -0.55 8.60 8.38 1j3dA28 GLU 66 HA 0.03 0.04 0.36 -0.75 4.29 3.97 1j3dA28 GLU 66 HB2 0.03 0.05 0.06 -0.04 2.09 2.18 1j3dA28 GLU 66 HB3 0.03 0.01 0.00 -0.04 1.99 1.98 1j3dA28 GLU 66 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1j3dA28 GLU 66 HG3 0.02 0.04 0.12 -0.04 2.34 2.47 1j3dA28 LYS 67 H 0.07 0.09 -0.79 -0.55 8.42 7.24 1j3dA28 LYS 67 HA 0.06 0.10 0.60 -0.75 4.32 4.33 1j3dA28 LYS 67 HB2 0.06 0.06 0.04 -0.04 1.87 1.99 1j3dA28 LYS 67 HB3 0.14 0.10 0.04 -0.04 1.79 2.03 1j3dA28 LYS 67 HG2 0.07 0.01 0.01 -0.04 1.46 1.50 1j3dA28 LYS 67 HG3 0.06 -0.04 0.05 -0.04 1.46 1.49 1j3dA28 LYS 67 HD2 0.04 -0.00 0.04 -0.04 1.69 1.72 1j3dA28 LYS 67 HD3 0.04 0.01 0.00 -0.04 1.68 1.69 1j3dA28 LYS 67 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1j3dA28 LYS 67 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1j3dA28 TYR 68 H 0.23 0.32 -0.15 -0.55 8.29 8.15 1j3dA28 TYR 68 HA -0.02 0.04 0.48 -0.75 4.56 4.31 1j3dA28 TYR 68 HB2 -0.03 0.11 0.45 -0.04 3.06 3.55 1j3dA28 TYR 68 HB3 -0.04 0.00 0.11 -0.04 2.98 3.01 1j3dA28 TYR 68 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.07 1j3dA28 TYR 68 HE2 -0.07 0.07 -0.16 -0.04 6.85 6.64 1j3dA28 GLU 69 H 0.13 0.50 0.05 -0.55 8.60 8.73 1j3dA28 GLU 69 HA 0.04 0.04 0.33 -0.75 4.29 3.95 1j3dA28 GLU 69 HB2 0.04 0.05 0.05 -0.04 2.09 2.19 1j3dA28 GLU 69 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 1j3dA28 GLU 69 HG2 0.05 -0.01 0.09 -0.04 2.34 2.43 1j3dA28 GLU 69 HG3 0.06 0.23 0.12 -0.04 2.34 2.70 1j3dA28 LYS 70 H 0.04 0.17 -0.67 -0.55 8.42 7.41 1j3dA28 LYS 70 HA 0.02 0.03 0.45 -0.75 4.32 4.06 1j3dA28 LYS 70 HB2 0.03 0.14 0.14 -0.04 1.87 2.14 1j3dA28 LYS 70 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1j3dA28 LYS 70 HG2 0.02 -0.05 0.03 -0.04 1.46 1.43 1j3dA28 LYS 70 HG3 0.03 -0.00 0.03 -0.04 1.46 1.47 1j3dA28 LYS 70 HD2 0.03 0.06 0.10 -0.04 1.69 1.84 1j3dA28 LYS 70 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 1j3dA28 LYS 70 HE2 0.02 -0.06 0.02 -0.04 2.99 2.92 1j3dA28 LYS 70 HE3 0.02 0.07 0.07 -0.04 2.99 3.12 1j3dA28 ASP 71 H 0.01 0.46 -0.08 -0.55 8.40 8.23 1j3dA28 ASP 71 HA 0.01 -0.03 0.45 -0.75 4.63 4.30 1j3dA28 ASP 71 HB2 -0.13 0.12 0.46 -0.04 2.71 3.12 1j3dA28 ASP 71 HB3 -0.19 -0.02 0.08 -0.04 2.70 2.53 1j3dA28 ILE 72 H -0.06 0.95 0.07 -0.55 8.25 8.66 1j3dA28 ILE 72 HA -0.01 0.01 0.36 -0.75 4.18 3.79 1j3dA28 ILE 72 HB -0.01 0.01 0.03 -0.04 1.89 1.87 1j3dA28 ILE 72 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.23 1j3dA28 ILE 72 HG13 -0.13 0.05 0.04 -0.04 1.21 1.13 1j3dA28 ILE 72 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.74 1j3dA28 ILE 72 HD13 -0.29 -0.02 -0.07 -0.04 0.88 0.46 1j3dA28 ALA 73 H 0.01 0.48 -0.39 -0.55 8.40 7.95 1j3dA28 ALA 73 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 1j3dA28 ALA 73 HB3 0.01 0.06 0.16 -0.04 1.41 1.60 1j3dA28 ALA 74 H 0.03 0.50 -0.17 -0.55 8.40 8.21 1j3dA28 ALA 74 HA 0.00 0.05 0.59 -0.75 4.34 4.23 1j3dA28 ALA 74 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 1j3dA28 TYR 75 H 0.12 0.81 0.05 -0.55 8.29 8.72 1j3dA28 TYR 75 HA -0.03 -0.00 0.40 -0.75 4.56 4.17 1j3dA28 TYR 75 HB2 -0.07 0.16 0.05 -0.04 3.06 3.15 1j3dA28 TYR 75 HB3 -0.06 0.02 0.02 -0.04 2.98 2.92 1j3dA28 TYR 75 HD2 -0.05 0.01 -0.05 -0.04 7.15 7.02 1j3dA28 TYR 75 HE2 -0.04 -0.06 -0.04 -0.04 6.85 6.68 1j3dA28 ARG 76 H 0.09 0.61 -0.34 -0.55 8.46 8.27 1j3dA28 ARG 76 HA 0.08 -0.01 0.48 -0.75 4.34 4.14 1j3dA28 ARG 76 HB2 0.05 0.03 0.07 -0.04 1.90 2.00 1j3dA28 ARG 76 HB3 0.03 0.10 0.06 -0.04 1.80 1.95 1j3dA28 ARG 76 HG2 0.02 -0.05 -0.00 -0.04 1.67 1.60 1j3dA28 ARG 76 HG3 0.03 -0.06 0.13 -0.04 1.67 1.73 1j3dA28 ARG 76 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1j3dA28 ARG 76 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1j3dA28 ALA 77 H 0.00 0.34 -0.69 -0.55 8.40 7.51 1j3dA28 ALA 77 HA -0.01 0.06 0.86 -0.75 4.34 4.50 1j3dA28 ALA 77 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 1j3dA28 LYS 78 H -0.02 0.16 -0.14 -0.55 8.42 7.87 1j3dA28 LYS 78 HA -0.06 0.23 0.70 -0.75 4.32 4.44 1j3dA28 LYS 78 HB2 -0.06 0.01 -0.01 -0.04 1.87 1.77 1j3dA28 LYS 78 HB3 -0.08 -0.06 0.04 -0.04 1.79 1.65 1j3dA28 LYS 78 HG2 -0.13 0.11 -0.65 -0.04 1.46 0.74 1j3dA28 LYS 78 HG3 -0.24 0.03 -0.07 -0.04 1.46 1.14 1j3dA28 LYS 78 HD2 -0.17 -0.10 -0.00 -0.04 1.69 1.38 1j3dA28 LYS 78 HD3 -0.11 0.01 0.05 -0.04 1.68 1.59 1j3dA28 LYS 78 HE2 -0.21 0.26 -0.06 -0.04 2.99 2.94 1j3dA28 LYS 78 HE3 -0.42 -0.07 -0.03 -0.04 2.99 2.43