============================================================================= 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 -5.401 -3.194 -2.566 -99.200 -91.000 PHE 16 1.000 -2.400 4.462 -3.550 -99.200 -91.000 PHE 18 1.000 -0.818 -6.795 -5.973 -99.200 -91.000 HIS 22 0.900 1.405 -6.308 -10.200 -99.200 -91.000 HIS 30 0.900 -8.273 -7.305 -18.825 -99.200 -91.000 TRP 46 1.040 -2.152 -6.631 -0.855 -99.200 -91.000 TRP6 46 1.020 0.212 -6.275 -0.909 -99.200 -91.000 TYR 57 0.840 5.372 -4.575 -3.427 -99.200 -91.000 TYR 68 0.840 3.633 11.323 2.710 -99.200 -91.000 TYR 75 0.840 4.055 21.819 2.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3dA18 MET 1 HA 0.02 -0.04 0.21 -0.75 4.52 3.94 1j3dA18 MET 1 HB2 0.01 -0.07 0.11 -0.04 2.15 2.17 1j3dA18 MET 1 HB3 0.01 -0.02 -0.02 -0.04 2.03 1.96 1j3dA18 MET 1 HG2 0.01 -0.00 0.03 -0.04 2.63 2.63 1j3dA18 MET 1 HG3 0.01 0.02 0.05 -0.04 2.56 2.59 1j3dA18 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1j3dA18 LYS 2 H 0.01 0.05 0.08 -0.55 8.42 8.01 1j3dA18 LYS 2 HA 0.01 0.02 0.36 -0.75 4.32 3.95 1j3dA18 LYS 2 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 1j3dA18 LYS 2 HB3 0.01 -0.01 0.11 -0.04 1.79 1.85 1j3dA18 LYS 2 HG2 0.01 0.05 0.03 -0.04 1.46 1.52 1j3dA18 LYS 2 HG3 0.01 -0.04 -0.19 -0.04 1.46 1.20 1j3dA18 LYS 2 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1j3dA18 LYS 2 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1j3dA18 LYS 2 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 1j3dA18 LYS 2 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1j3dA18 LYS 3 H 0.01 0.11 0.07 -0.55 8.42 8.05 1j3dA18 LYS 3 HA 0.00 0.16 0.82 -0.75 4.32 4.55 1j3dA18 LYS 3 HB2 0.01 0.10 -0.15 -0.04 1.87 1.79 1j3dA18 LYS 3 HB3 0.01 -0.06 0.16 -0.04 1.79 1.86 1j3dA18 LYS 3 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1j3dA18 LYS 3 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1j3dA18 LYS 3 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 1j3dA18 LYS 3 HD3 -0.00 -0.01 -0.43 -0.04 1.68 1.20 1j3dA18 LYS 3 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.84 1j3dA18 LYS 3 HE3 -0.02 -0.07 -0.11 -0.04 2.99 2.75 1j3dA18 ASP 4 H -0.00 0.16 0.06 -0.55 8.40 8.07 1j3dA18 ASP 4 HA -0.00 0.17 0.74 -0.75 4.63 4.78 1j3dA18 ASP 4 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 1j3dA18 ASP 4 HB3 -0.01 -0.06 0.10 -0.04 2.70 2.69 1j3dA18 PRO 5 HA -0.02 0.16 0.39 -0.51 4.44 4.47 1j3dA18 PRO 5 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.24 1j3dA18 PRO 5 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1j3dA18 PRO 5 HG2 -0.01 0.01 0.06 -0.04 2.03 2.06 1j3dA18 PRO 5 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1j3dA18 PRO 5 HD2 -0.01 0.04 0.24 -0.04 3.68 3.92 1j3dA18 PRO 5 HD3 -0.01 0.19 0.23 -0.04 3.65 4.03 1j3dA18 ASN 6 H -0.02 0.02 -0.20 -0.55 8.53 7.78 1j3dA18 ASN 6 HA -0.05 0.04 0.34 -0.75 4.76 4.34 1j3dA18 ASN 6 HB2 -0.01 -0.08 0.04 -0.04 2.88 2.79 1j3dA18 ASN 6 HB3 0.00 0.05 -0.05 -0.04 2.79 2.75 1j3dA18 ASN 6 HD21 -0.01 -0.06 0.06 -0.04 7.03 6.98 1j3dA18 ASN 6 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1j3dA18 ALA 7 H -0.07 0.02 -0.37 -0.55 8.40 7.43 1j3dA18 ALA 7 HA -0.44 0.21 0.74 -0.75 4.34 4.09 1j3dA18 ALA 7 HB3 -0.08 -0.02 -0.05 -0.04 1.41 1.23 1j3dA18 PRO 8 HA -0.08 0.12 0.47 -0.51 4.44 4.44 1j3dA18 PRO 8 HB2 -1.43 0.02 0.21 -0.04 2.28 1.03 1j3dA18 PRO 8 HB3 -0.82 0.00 0.07 -0.04 2.02 1.23 1j3dA18 PRO 8 HG2 -0.45 -0.02 0.03 -0.04 2.03 1.55 1j3dA18 PRO 8 HG3 -0.51 0.02 0.04 -0.04 2.03 1.54 1j3dA18 PRO 8 HD2 -0.41 0.07 0.04 -0.04 3.68 3.34 1j3dA18 PRO 8 HD3 -0.63 0.21 0.19 -0.04 3.65 3.38 1j3dA18 LYS 9 H 0.02 0.37 -0.05 -0.55 8.42 8.21 1j3dA18 LYS 9 HA 0.02 0.03 0.25 -0.75 4.32 3.86 1j3dA18 LYS 9 HB2 0.01 0.04 0.04 -0.04 1.87 1.93 1j3dA18 LYS 9 HB3 0.01 -0.11 0.15 -0.04 1.79 1.79 1j3dA18 LYS 9 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.35 1j3dA18 LYS 9 HG3 0.00 -0.01 0.11 -0.04 1.46 1.53 1j3dA18 LYS 9 HD2 0.01 0.14 0.02 -0.04 1.69 1.82 1j3dA18 LYS 9 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 1j3dA18 LYS 9 HE2 -0.01 0.00 -0.18 -0.04 2.99 2.76 1j3dA18 LYS 9 HE3 -0.00 -0.06 -0.09 -0.04 2.99 2.79 1j3dA18 ARG 10 H 0.01 0.05 0.08 -0.55 8.46 8.06 1j3dA18 ARG 10 HA 0.01 0.02 0.37 -0.75 4.34 3.99 1j3dA18 ARG 10 HB2 -0.04 -0.05 0.14 -0.04 1.90 1.91 1j3dA18 ARG 10 HB3 -0.06 0.07 0.03 -0.04 1.80 1.79 1j3dA18 ARG 10 HG2 0.01 0.02 0.08 -0.04 1.67 1.74 1j3dA18 ARG 10 HG3 0.01 -0.01 0.10 -0.04 1.67 1.73 1j3dA18 ARG 10 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1j3dA18 ARG 10 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1j3dA18 PRO 11 HA -0.59 0.08 0.38 -0.51 4.44 3.81 1j3dA18 PRO 11 HB2 -0.40 -0.01 0.03 -0.04 2.28 1.85 1j3dA18 PRO 11 HB3 -1.15 0.06 0.07 -0.04 2.02 0.96 1j3dA18 PRO 11 HG2 -0.12 0.02 0.09 -0.04 2.03 1.98 1j3dA18 PRO 11 HG3 -0.05 -0.01 0.19 -0.04 2.03 2.12 1j3dA18 PRO 11 HD2 -0.02 -0.01 0.22 -0.04 3.68 3.82 1j3dA18 PRO 11 HD3 0.14 0.24 0.18 -0.04 3.65 4.17 1j3dA18 PRO 12 HA -0.59 0.13 0.32 -0.51 4.44 3.79 1j3dA18 PRO 12 HB2 -0.08 -0.29 0.12 -0.04 2.28 1.99 1j3dA18 PRO 12 HB3 -0.24 0.10 0.04 -0.04 2.02 1.88 1j3dA18 PRO 12 HG2 -0.17 -0.05 0.03 -0.04 2.03 1.80 1j3dA18 PRO 12 HG3 -0.19 0.09 0.02 -0.04 2.03 1.90 1j3dA18 PRO 12 HD2 -0.45 0.11 0.14 -0.04 3.68 3.44 1j3dA18 PRO 12 HD3 -0.42 0.20 0.13 -0.04 3.65 3.52 1j3dA18 SER 13 H 0.05 -0.09 0.03 -0.55 8.46 7.90 1j3dA18 SER 13 HA 0.03 0.18 0.39 -0.75 4.49 4.34 1j3dA18 SER 13 HB2 0.09 0.01 0.18 -0.04 3.95 4.19 1j3dA18 SER 13 HB3 0.03 0.36 -0.20 -0.04 3.93 4.08 1j3dA18 ALA 14 H 0.06 0.18 0.07 -0.55 8.40 8.17 1j3dA18 ALA 14 HA 0.18 0.17 0.12 -0.75 4.34 4.06 1j3dA18 ALA 14 HB3 0.36 0.02 -0.06 -0.04 1.41 1.69 1j3dA18 PHE 15 H 0.13 0.70 0.22 -0.55 8.34 8.83 1j3dA18 PHE 15 HA -1.53 0.06 0.35 -0.75 4.62 2.74 1j3dA18 PHE 15 HB2 -0.17 0.07 0.13 -0.04 3.15 3.14 1j3dA18 PHE 15 HB3 -0.11 0.05 0.03 -0.04 3.06 2.98 1j3dA18 PHE 15 HD2 -0.67 0.02 -0.03 -0.04 7.28 6.56 1j3dA18 PHE 15 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.25 1j3dA18 PHE 15 HZ 0.00 0.06 0.06 -0.04 7.32 7.41 1j3dA18 PHE 16 H 0.06 0.01 -0.69 -0.55 8.34 7.16 1j3dA18 PHE 16 HA -0.32 0.14 0.36 -0.75 4.62 4.05 1j3dA18 PHE 16 HB2 -0.08 0.04 -0.02 -0.04 3.15 3.04 1j3dA18 PHE 16 HB3 -0.11 -0.12 -0.01 -0.04 3.06 2.78 1j3dA18 PHE 16 HD2 -0.08 -0.02 -0.12 -0.04 7.28 7.02 1j3dA18 PHE 16 HE2 -0.06 0.03 -0.05 -0.04 7.38 7.26 1j3dA18 PHE 16 HZ -0.05 0.04 -0.04 -0.04 7.32 7.22 1j3dA18 LEU 17 H -0.02 0.14 -0.36 -0.55 8.37 7.59 1j3dA18 LEU 17 HA 0.04 0.12 0.39 -0.75 4.35 4.14 1j3dA18 LEU 17 HB2 0.17 0.14 0.22 -0.04 1.64 2.13 1j3dA18 LEU 17 HB3 0.07 0.04 0.02 -0.04 1.64 1.73 1j3dA18 LEU 17 HG -0.02 0.06 -0.00 -0.04 1.64 1.64 1j3dA18 LEU 17 HD13 0.04 -0.03 0.07 -0.04 0.93 0.97 1j3dA18 LEU 17 HD23 -0.12 0.06 0.07 -0.04 0.89 0.85 1j3dA18 PHE 18 H 0.07 0.27 -0.02 -0.55 8.34 8.11 1j3dA18 PHE 18 HA 0.14 0.03 0.29 -0.75 4.62 4.32 1j3dA18 PHE 18 HB2 -0.64 0.04 0.09 -0.04 3.15 2.60 1j3dA18 PHE 18 HB3 -0.84 0.02 0.09 -0.04 3.06 2.28 1j3dA18 PHE 18 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 1j3dA18 PHE 18 HE2 0.06 -0.07 -0.05 -0.04 7.38 7.29 1j3dA18 PHE 18 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.18 1j3dA18 CYS 19 H -0.38 0.41 -0.30 -0.55 8.50 7.68 1j3dA18 CYS 19 HA -0.32 -0.01 0.34 -0.75 4.58 3.84 1j3dA18 CYS 19 HB2 -0.84 -0.00 0.08 -0.04 2.97 2.16 1j3dA18 CYS 19 HB3 -0.69 0.07 0.08 -0.04 2.97 2.39 1j3dA18 SER 20 H -0.29 0.44 -0.21 -0.55 8.46 7.85 1j3dA18 SER 20 HA -0.19 -0.05 0.39 -0.75 4.49 3.89 1j3dA18 SER 20 HB2 -0.02 0.02 0.20 -0.04 3.95 4.11 1j3dA18 SER 20 HB3 -0.04 0.08 0.31 -0.04 3.93 4.24 1j3dA18 GLU 21 H -0.16 0.52 -0.36 -0.55 8.60 8.05 1j3dA18 GLU 21 HA -0.15 0.10 0.68 -0.75 4.29 4.16 1j3dA18 GLU 21 HB2 -0.24 -0.05 0.03 -0.04 2.09 1.79 1j3dA18 GLU 21 HB3 -0.09 -0.04 -0.02 -0.04 1.99 1.79 1j3dA18 GLU 21 HG2 -0.07 0.09 0.00 -0.04 2.34 2.32 1j3dA18 GLU 21 HG3 -0.64 0.10 -0.00 -0.04 2.34 1.75 1j3dA18 HIS 22 H -0.26 0.49 -0.03 -0.55 8.41 8.07 1j3dA18 HIS 22 HA -0.16 0.08 0.71 -0.75 4.63 4.51 1j3dA18 HIS 22 HB2 -0.57 0.12 0.12 -0.04 3.26 2.90 1j3dA18 HIS 22 HB3 -0.29 -0.09 0.18 -0.04 3.20 2.96 1j3dA18 HIS 22 HD2 -1.29 0.05 0.02 -0.04 6.97 5.71 1j3dA18 HIS 22 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 1j3dA18 ARG 23 H -0.13 0.27 -0.50 -0.55 8.46 7.54 1j3dA18 ARG 23 HA -0.08 0.03 0.62 -0.75 4.34 4.16 1j3dA18 ARG 23 HB2 -0.15 0.19 0.05 -0.04 1.90 1.95 1j3dA18 ARG 23 HB3 -0.10 0.12 0.10 -0.04 1.80 1.87 1j3dA18 ARG 23 HG2 -0.07 -0.00 -0.16 -0.04 1.67 1.40 1j3dA18 ARG 23 HG3 -0.08 -0.08 0.01 -0.04 1.67 1.48 1j3dA18 ARG 23 HD2 -0.09 -0.05 -0.05 -0.04 3.22 2.99 1j3dA18 ARG 23 HD3 -0.16 -0.01 -0.08 -0.04 3.22 2.92 1j3dA18 PRO 24 HA -0.03 0.11 0.44 -0.51 4.44 4.46 1j3dA18 PRO 24 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 1j3dA18 PRO 24 HB3 -0.03 0.04 0.09 -0.04 2.02 2.07 1j3dA18 PRO 24 HG2 -0.06 0.08 0.00 -0.04 2.03 2.00 1j3dA18 PRO 24 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 1j3dA18 PRO 24 HD2 -0.10 0.14 -0.18 -0.04 3.68 3.51 1j3dA18 PRO 24 HD3 -0.08 0.24 0.11 -0.04 3.65 3.88 1j3dA18 LYS 25 H -0.03 0.15 -0.67 -0.55 8.42 7.32 1j3dA18 LYS 25 HA 0.01 0.13 0.54 -0.75 4.32 4.25 1j3dA18 LYS 25 HB2 0.00 0.07 0.04 -0.04 1.87 1.95 1j3dA18 LYS 25 HB3 0.04 0.08 0.02 -0.04 1.79 1.89 1j3dA18 LYS 25 HG2 0.05 -0.02 -0.14 -0.04 1.46 1.31 1j3dA18 LYS 25 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1j3dA18 LYS 25 HD2 0.09 0.03 0.00 -0.04 1.69 1.76 1j3dA18 LYS 25 HD3 0.15 0.01 -0.02 -0.04 1.68 1.77 1j3dA18 LYS 25 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 1j3dA18 LYS 25 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.00 1j3dA18 ILE 26 H 0.00 0.29 -0.20 -0.55 8.25 7.78 1j3dA18 ILE 26 HA 0.09 0.06 0.43 -0.75 4.18 4.00 1j3dA18 ILE 26 HB -0.03 0.15 0.11 -0.04 1.89 2.08 1j3dA18 ILE 26 HG12 -0.02 0.22 0.16 -0.04 1.49 1.82 1j3dA18 ILE 26 HG13 -0.05 -0.06 0.11 -0.04 1.21 1.17 1j3dA18 ILE 26 HG23 -0.12 -0.02 0.04 -0.04 0.93 0.78 1j3dA18 ILE 26 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1j3dA18 LYS 27 H 0.02 0.16 -0.62 -0.55 8.42 7.43 1j3dA18 LYS 27 HA 0.05 0.17 0.44 -0.75 4.32 4.23 1j3dA18 LYS 27 HB2 0.00 0.11 0.03 -0.04 1.87 1.97 1j3dA18 LYS 27 HB3 0.01 -0.02 0.01 -0.04 1.79 1.74 1j3dA18 LYS 27 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1j3dA18 LYS 27 HG3 -0.01 0.17 0.04 -0.04 1.46 1.61 1j3dA18 LYS 27 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1j3dA18 LYS 27 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1j3dA18 LYS 27 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1j3dA18 LYS 27 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1j3dA18 SER 28 H 0.04 0.27 -0.45 -0.55 8.46 7.77 1j3dA18 SER 28 HA 0.00 0.08 0.46 -0.75 4.49 4.28 1j3dA18 SER 28 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1j3dA18 SER 28 HB3 0.02 0.10 0.09 -0.04 3.93 4.10 1j3dA18 GLU 29 H 0.07 0.17 -0.29 -0.55 8.60 8.01 1j3dA18 GLU 29 HA -0.11 0.16 0.73 -0.75 4.29 4.32 1j3dA18 GLU 29 HB2 0.14 0.02 0.06 -0.04 2.09 2.27 1j3dA18 GLU 29 HB3 -0.21 -0.02 0.10 -0.04 1.99 1.81 1j3dA18 GLU 29 HG2 -0.04 0.05 -0.06 -0.04 2.34 2.25 1j3dA18 GLU 29 HG3 0.02 -0.01 -0.12 -0.04 2.34 2.18 1j3dA18 HIS 30 H 0.08 0.12 -0.54 -0.55 8.41 7.52 1j3dA18 HIS 30 HA -0.00 0.16 0.68 -0.75 4.63 4.71 1j3dA18 HIS 30 HB2 -0.00 0.23 0.20 -0.04 3.26 3.65 1j3dA18 HIS 30 HB3 -0.00 -0.14 0.09 -0.04 3.20 3.10 1j3dA18 HIS 30 HD2 0.00 -0.05 0.01 -0.04 6.97 6.88 1j3dA18 HIS 30 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 1j3dA18 PRO 31 HA 0.02 0.11 0.50 -0.51 4.44 4.56 1j3dA18 PRO 31 HB2 0.00 0.00 0.09 -0.04 2.28 2.34 1j3dA18 PRO 31 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1j3dA18 PRO 31 HG2 -0.00 -0.00 0.12 -0.04 2.03 2.10 1j3dA18 PRO 31 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1j3dA18 PRO 31 HD2 -0.04 0.11 0.02 -0.04 3.68 3.73 1j3dA18 PRO 31 HD3 -0.04 0.19 -0.18 -0.04 3.65 3.58 1j3dA18 GLY 32 H 0.03 0.25 0.29 -0.55 8.43 8.45 1j3dA18 GLY 32 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1j3dA18 GLY 32 HA3 0.02 0.19 0.81 -0.51 4.01 4.52 1j3dA18 LEU 33 H 0.06 0.40 -0.20 -0.55 8.37 8.08 1j3dA18 LEU 33 HA 0.02 -0.09 0.32 -0.75 4.35 3.85 1j3dA18 LEU 33 HB2 0.10 0.27 0.20 -0.04 1.64 2.16 1j3dA18 LEU 33 HB3 0.00 -0.03 0.06 -0.04 1.64 1.64 1j3dA18 LEU 33 HG -0.18 0.03 0.01 -0.04 1.64 1.46 1j3dA18 LEU 33 HD13 -0.06 -0.07 0.02 -0.04 0.93 0.79 1j3dA18 LEU 33 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1j3dA18 SER 34 H -0.00 0.02 0.18 -0.55 8.46 8.12 1j3dA18 SER 34 HA -0.01 0.28 0.75 -0.75 4.49 4.77 1j3dA18 SER 34 HB2 -0.00 -0.14 0.22 -0.04 3.95 3.99 1j3dA18 SER 34 HB3 0.00 0.21 0.12 -0.04 3.93 4.21 1j3dA18 ILE 35 H -0.01 0.26 0.17 -0.55 8.25 8.12 1j3dA18 ILE 35 HA -0.02 0.06 0.55 -0.75 4.18 4.01 1j3dA18 ILE 35 HB -0.00 0.05 0.09 -0.04 1.89 1.98 1j3dA18 ILE 35 HG12 -0.02 -0.02 0.08 -0.04 1.49 1.49 1j3dA18 ILE 35 HG13 -0.02 0.08 0.04 -0.04 1.21 1.27 1j3dA18 ILE 35 HG23 -0.01 0.01 0.08 -0.04 0.93 0.97 1j3dA18 ILE 35 HD13 -0.05 0.02 -0.05 -0.04 0.88 0.76 1j3dA18 GLY 36 H -0.00 0.07 -0.40 -0.55 8.43 7.54 1j3dA18 GLY 36 HA2 0.01 0.21 0.62 -0.51 4.01 4.33 1j3dA18 GLY 36 HA3 0.00 0.07 0.30 -0.51 4.01 3.87 1j3dA18 ASP 37 H -0.01 0.03 -0.61 -0.55 8.40 7.27 1j3dA18 ASP 37 HA -0.01 0.22 0.70 -0.75 4.63 4.79 1j3dA18 ASP 37 HB2 -0.03 -0.07 -0.00 -0.04 2.71 2.56 1j3dA18 ASP 37 HB3 -0.07 0.07 -0.02 -0.04 2.70 2.64 1j3dA18 THR 38 H -0.04 0.38 0.16 -0.55 8.28 8.23 1j3dA18 THR 38 HA -0.06 0.10 0.47 -0.75 4.39 4.15 1j3dA18 THR 38 HB -0.05 0.08 0.15 -0.04 4.32 4.46 1j3dA18 THR 38 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.08 1j3dA18 ALA 39 H -0.00 0.09 -0.14 -0.55 8.40 7.80 1j3dA18 ALA 39 HA 0.09 0.06 0.42 -0.75 4.34 4.15 1j3dA18 ALA 39 HB3 0.05 0.06 0.11 -0.04 1.41 1.59 1j3dA18 LYS 40 H 0.03 0.04 -0.60 -0.55 8.42 7.33 1j3dA18 LYS 40 HA 0.05 0.10 0.43 -0.75 4.32 4.14 1j3dA18 LYS 40 HB2 0.01 0.10 0.02 -0.04 1.87 1.96 1j3dA18 LYS 40 HB3 0.02 0.03 -0.04 -0.04 1.79 1.75 1j3dA18 LYS 40 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.32 1j3dA18 LYS 40 HG3 0.02 -0.05 -0.25 -0.04 1.46 1.13 1j3dA18 LYS 40 HD2 0.01 0.09 -0.03 -0.04 1.69 1.71 1j3dA18 LYS 40 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1j3dA18 LYS 40 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1j3dA18 LYS 40 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1j3dA18 LYS 41 H 0.03 0.43 -0.14 -0.55 8.42 8.18 1j3dA18 LYS 41 HA 0.03 0.08 0.44 -0.75 4.32 4.12 1j3dA18 LYS 41 HB2 -0.02 0.10 0.14 -0.04 1.87 2.04 1j3dA18 LYS 41 HB3 0.00 -0.01 0.20 -0.04 1.79 1.94 1j3dA18 LYS 41 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.31 1j3dA18 LYS 41 HG3 0.01 0.00 0.03 -0.04 1.46 1.45 1j3dA18 LYS 41 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.57 1j3dA18 LYS 41 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.60 1j3dA18 LYS 41 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 1j3dA18 LYS 41 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 1j3dA18 LEU 42 H 0.09 0.70 0.05 -0.55 8.37 8.67 1j3dA18 LEU 42 HA 0.35 0.02 0.37 -0.75 4.35 4.33 1j3dA18 LEU 42 HB2 0.16 0.21 0.23 -0.04 1.64 2.20 1j3dA18 LEU 42 HB3 0.40 -0.04 -0.02 -0.04 1.64 1.93 1j3dA18 LEU 42 HG -0.09 -0.04 0.01 -0.04 1.64 1.48 1j3dA18 LEU 42 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.94 1j3dA18 LEU 42 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.63 1j3dA18 GLY 43 H 0.33 0.43 -0.21 -0.55 8.43 8.42 1j3dA18 GLY 43 HA2 0.37 -0.06 0.36 -0.51 4.01 4.17 1j3dA18 GLY 43 HA3 0.08 0.13 0.29 -0.51 4.01 4.00 1j3dA18 GLU 44 H 0.12 0.29 -0.75 -0.55 8.60 7.70 1j3dA18 GLU 44 HA 0.01 0.01 0.44 -0.75 4.29 3.99 1j3dA18 GLU 44 HB2 0.04 0.18 0.20 -0.04 2.09 2.46 1j3dA18 GLU 44 HB3 0.05 0.12 0.16 -0.04 1.99 2.28 1j3dA18 GLU 44 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1j3dA18 GLU 44 HG3 0.00 -0.02 0.01 -0.04 2.34 2.28 1j3dA18 MET 45 H 0.14 0.46 -0.03 -0.55 8.47 8.49 1j3dA18 MET 45 HA 0.01 0.07 0.53 -0.75 4.52 4.38 1j3dA18 MET 45 HB2 0.35 0.08 0.24 -0.04 2.15 2.77 1j3dA18 MET 45 HB3 0.26 -0.07 0.01 -0.04 2.03 2.20 1j3dA18 MET 45 HG2 0.05 -0.02 -0.01 -0.04 2.63 2.62 1j3dA18 MET 45 HG3 0.08 0.07 -0.03 -0.04 2.56 2.63 1j3dA18 MET 45 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 1j3dA18 TRP 46 H -0.01 0.95 0.13 -0.55 7.97 8.49 1j3dA18 TRP 46 HA -1.22 0.00 0.40 -0.75 4.62 3.05 1j3dA18 TRP 46 HB2 -1.01 -0.06 0.02 -0.04 3.23 2.14 1j3dA18 TRP 46 HB3 -0.20 0.07 0.14 -0.04 3.23 3.20 1j3dA18 TRP 46 HD1 -0.19 0.05 -0.02 -0.04 7.22 7.02 1j3dA18 TRP 46 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.15 1j3dA18 TRP 46 HE3 -1.09 0.01 0.10 -0.04 7.59 6.57 1j3dA18 TRP 46 HZ2 0.08 -0.04 -0.09 -0.04 7.44 7.35 1j3dA18 TRP 46 HZ3 -0.39 0.10 -0.05 -0.04 7.13 6.75 1j3dA18 TRP 46 HH2 0.11 -0.13 -0.01 -0.04 7.19 7.11 1j3dA18 SER 47 H -0.09 0.46 -0.26 -0.55 8.46 8.03 1j3dA18 SER 47 HA -0.46 -0.01 0.38 -0.75 4.49 3.64 1j3dA18 SER 47 HB2 -0.11 0.07 0.16 -0.04 3.95 4.02 1j3dA18 SER 47 HB3 -0.11 0.11 0.01 -0.04 3.93 3.89 1j3dA18 GLU 48 H -0.21 0.37 -0.83 -0.55 8.60 7.38 1j3dA18 GLU 48 HA -0.14 0.08 0.77 -0.75 4.29 4.24 1j3dA18 GLU 48 HB2 -0.08 0.12 0.23 -0.04 2.09 2.32 1j3dA18 GLU 48 HB3 -0.07 -0.14 0.07 -0.04 1.99 1.81 1j3dA18 GLU 48 HG2 -0.08 0.01 -0.17 -0.04 2.34 2.05 1j3dA18 GLU 48 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 1j3dA18 GLN 49 H -0.33 0.35 0.02 -0.55 8.47 7.97 1j3dA18 GLN 49 HA -0.10 -0.12 0.42 -0.75 4.36 3.81 1j3dA18 GLN 49 HB2 -0.58 0.15 0.21 -0.04 2.15 1.89 1j3dA18 GLN 49 HB3 -0.18 -0.13 -0.01 -0.04 2.02 1.67 1j3dA18 GLN 49 HG2 -0.26 0.21 -0.02 -0.04 2.40 2.29 1j3dA18 GLN 49 HG3 -0.03 -0.03 0.09 -0.04 2.39 2.38 1j3dA18 GLN 49 HE21 0.17 -0.01 -0.17 -0.04 6.97 6.92 1j3dA18 GLN 49 HE22 0.14 -0.04 -0.05 -0.04 7.69 7.70 1j3dA18 SER 50 H -0.07 -0.04 0.14 -0.55 8.46 7.94 1j3dA18 SER 50 HA -0.11 0.29 0.58 -0.75 4.49 4.50 1j3dA18 SER 50 HB2 -0.04 -0.03 0.22 -0.04 3.95 4.06 1j3dA18 SER 50 HB3 -0.05 0.17 0.14 -0.04 3.93 4.14 1j3dA18 ALA 51 H -0.03 0.21 0.14 -0.55 8.40 8.17 1j3dA18 ALA 51 HA -0.02 0.08 0.47 -0.75 4.34 4.12 1j3dA18 ALA 51 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1j3dA18 LYS 52 H 0.00 0.01 -0.43 -0.55 8.42 7.45 1j3dA18 LYS 52 HA 0.08 0.15 0.56 -0.75 4.32 4.35 1j3dA18 LYS 52 HB2 0.03 -0.01 0.08 -0.04 1.87 1.92 1j3dA18 LYS 52 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 1j3dA18 LYS 52 HG2 0.09 0.03 -0.04 -0.04 1.46 1.50 1j3dA18 LYS 52 HG3 0.06 0.02 0.05 -0.04 1.46 1.54 1j3dA18 LYS 52 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1j3dA18 LYS 52 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 1j3dA18 LYS 52 HE2 0.08 0.01 -0.03 -0.04 2.99 3.00 1j3dA18 LYS 52 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 1j3dA18 ASP 53 H 0.01 0.08 -0.23 -0.55 8.40 7.71 1j3dA18 ASP 53 HA -0.02 0.20 0.78 -0.75 4.63 4.84 1j3dA18 ASP 53 HB2 0.06 -0.08 0.06 -0.04 2.71 2.72 1j3dA18 ASP 53 HB3 0.10 0.04 0.21 -0.04 2.70 3.02 1j3dA18 LYS 54 H 0.12 0.07 -0.35 -0.55 8.42 7.70 1j3dA18 LYS 54 HA 0.17 0.04 0.44 -0.75 4.32 4.22 1j3dA18 LYS 54 HB2 -0.31 0.08 -0.71 -0.04 1.87 0.89 1j3dA18 LYS 54 HB3 -0.21 -0.02 -0.15 -0.04 1.79 1.37 1j3dA18 LYS 54 HG2 -0.89 -0.19 0.07 -0.04 1.46 0.41 1j3dA18 LYS 54 HG3 -1.88 0.10 0.14 -0.04 1.46 -0.22 1j3dA18 LYS 54 HD2 -0.91 -0.02 -0.01 -0.04 1.69 0.71 1j3dA18 LYS 54 HD3 -0.56 0.42 -0.07 -0.04 1.68 1.43 1j3dA18 LYS 54 HE2 -0.23 -0.03 -0.18 -0.04 2.99 2.50 1j3dA18 LYS 54 HE3 -0.26 -0.14 -0.12 -0.04 2.99 2.43 1j3dA18 GLN 55 H 0.11 0.16 0.03 -0.55 8.47 8.22 1j3dA18 GLN 55 HA 0.09 0.11 0.53 -0.75 4.36 4.34 1j3dA18 GLN 55 HB2 0.09 0.34 0.32 -0.04 2.15 2.86 1j3dA18 GLN 55 HB3 0.08 0.00 0.07 -0.04 2.02 2.13 1j3dA18 GLN 55 HG2 0.01 -0.03 0.06 -0.04 2.40 2.40 1j3dA18 GLN 55 HG3 0.02 0.01 0.11 -0.04 2.39 2.50 1j3dA18 GLN 55 HE21 0.03 0.01 0.02 -0.04 6.97 6.98 1j3dA18 GLN 55 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 1j3dA18 PRO 56 HA 0.09 0.09 0.45 -0.51 4.44 4.56 1j3dA18 PRO 56 HB2 0.00 0.05 0.04 -0.04 2.28 2.33 1j3dA18 PRO 56 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 1j3dA18 PRO 56 HG2 0.44 0.03 -0.04 -0.04 2.03 2.42 1j3dA18 PRO 56 HG3 0.19 0.15 0.10 -0.04 2.03 2.43 1j3dA18 PRO 56 HD2 0.33 -0.28 0.02 -0.04 3.68 3.70 1j3dA18 PRO 56 HD3 0.16 0.29 0.21 -0.04 3.65 4.27 1j3dA18 TYR 57 H 0.56 0.08 -0.90 -0.55 8.29 7.48 1j3dA18 TYR 57 HA 0.12 0.14 0.54 -0.75 4.56 4.61 1j3dA18 TYR 57 HB2 0.54 0.09 -0.06 -0.04 3.06 3.59 1j3dA18 TYR 57 HB3 0.24 0.01 -0.02 -0.04 2.98 3.17 1j3dA18 TYR 57 HD2 0.14 -0.20 -0.14 -0.04 7.15 6.91 1j3dA18 TYR 57 HE2 0.12 0.12 -0.08 -0.04 6.85 6.97 1j3dA18 GLU 58 H 0.35 0.44 -0.06 -0.55 8.60 8.79 1j3dA18 GLU 58 HA 0.21 -0.02 0.53 -0.75 4.29 4.25 1j3dA18 GLU 58 HB2 0.16 0.00 0.08 -0.04 2.09 2.30 1j3dA18 GLU 58 HB3 0.31 0.04 0.13 -0.04 1.99 2.43 1j3dA18 GLU 58 HG2 0.14 0.12 0.18 -0.04 2.34 2.74 1j3dA18 GLU 58 HG3 0.16 0.02 0.23 -0.04 2.34 2.72 1j3dA18 GLN 59 H 0.13 0.25 -0.28 -0.55 8.47 8.03 1j3dA18 GLN 59 HA 0.05 0.12 0.50 -0.75 4.36 4.27 1j3dA18 GLN 59 HB2 0.06 -0.04 0.18 -0.04 2.15 2.31 1j3dA18 GLN 59 HB3 0.04 0.04 0.02 -0.04 2.02 2.07 1j3dA18 GLN 59 HG2 0.05 -0.00 0.02 -0.04 2.40 2.42 1j3dA18 GLN 59 HG3 0.08 0.12 0.10 -0.04 2.39 2.65 1j3dA18 GLN 59 HE21 0.07 0.07 -0.07 -0.04 6.97 7.00 1j3dA18 GLN 59 HE22 0.05 -0.02 -0.09 -0.04 7.69 7.58 1j3dA18 LYS 60 H 0.02 0.28 -0.03 -0.55 8.42 8.14 1j3dA18 LYS 60 HA -0.01 0.06 0.29 -0.75 4.32 3.91 1j3dA18 LYS 60 HB2 -0.03 0.05 0.17 -0.04 1.87 2.01 1j3dA18 LYS 60 HB3 -0.05 0.04 0.05 -0.04 1.79 1.79 1j3dA18 LYS 60 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.41 1j3dA18 LYS 60 HG3 -0.04 0.01 0.06 -0.04 1.46 1.44 1j3dA18 LYS 60 HD2 -0.09 0.01 0.01 -0.04 1.69 1.58 1j3dA18 LYS 60 HD3 -0.09 -0.03 -0.05 -0.04 1.68 1.46 1j3dA18 LYS 60 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1j3dA18 LYS 60 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.88 1j3dA18 ALA 61 H 0.02 0.08 -0.98 -0.55 8.40 6.98 1j3dA18 ALA 61 HA -0.08 0.17 0.64 -0.75 4.34 4.31 1j3dA18 ALA 61 HB3 0.00 0.06 -0.00 -0.04 1.41 1.43 1j3dA18 ALA 62 H 0.03 0.36 -0.07 -0.55 8.40 8.18 1j3dA18 ALA 62 HA 0.01 0.03 0.51 -0.75 4.34 4.14 1j3dA18 ALA 62 HB3 0.04 0.01 0.23 -0.04 1.41 1.65 1j3dA18 LYS 63 H 0.01 0.61 -0.17 -0.55 8.42 8.32 1j3dA18 LYS 63 HA 0.02 0.10 0.59 -0.75 4.32 4.27 1j3dA18 LYS 63 HB2 0.01 -0.02 -0.00 -0.04 1.87 1.82 1j3dA18 LYS 63 HB3 0.01 0.05 -0.07 -0.04 1.79 1.73 1j3dA18 LYS 63 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 1j3dA18 LYS 63 HG3 0.02 -0.01 0.08 -0.04 1.46 1.51 1j3dA18 LYS 63 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1j3dA18 LYS 63 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1j3dA18 LYS 63 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1j3dA18 LYS 63 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1j3dA18 LEU 64 H -0.03 0.14 -0.59 -0.55 8.37 7.34 1j3dA18 LEU 64 HA 0.03 0.14 0.75 -0.75 4.35 4.52 1j3dA18 LEU 64 HB2 -0.10 0.14 0.27 -0.04 1.64 1.90 1j3dA18 LEU 64 HB3 -0.23 -0.01 0.05 -0.04 1.64 1.40 1j3dA18 LEU 64 HG -0.02 -0.07 -0.08 -0.04 1.64 1.43 1j3dA18 LEU 64 HD13 -0.06 -0.02 0.04 -0.04 0.93 0.85 1j3dA18 LEU 64 HD23 0.06 -0.00 0.05 -0.04 0.89 0.95 1j3dA18 LYS 65 H -0.06 0.38 -0.03 -0.55 8.42 8.15 1j3dA18 LYS 65 HA -0.11 0.12 0.55 -0.75 4.32 4.13 1j3dA18 LYS 65 HB2 -0.09 0.14 0.13 -0.04 1.87 2.01 1j3dA18 LYS 65 HB3 -0.02 -0.03 0.20 -0.04 1.79 1.90 1j3dA18 LYS 65 HG2 0.00 -0.05 -0.11 -0.04 1.46 1.26 1j3dA18 LYS 65 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 1j3dA18 LYS 65 HD2 -0.06 0.23 0.01 -0.04 1.69 1.83 1j3dA18 LYS 65 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 1j3dA18 LYS 65 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1j3dA18 LYS 65 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1j3dA18 GLU 66 H 0.02 0.30 -0.10 -0.55 8.60 8.27 1j3dA18 GLU 66 HA 0.03 0.05 0.38 -0.75 4.29 4.01 1j3dA18 GLU 66 HB2 0.02 0.14 0.18 -0.04 2.09 2.39 1j3dA18 GLU 66 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 1j3dA18 GLU 66 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 1j3dA18 GLU 66 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 1j3dA18 LYS 67 H 0.06 0.16 -0.53 -0.55 8.42 7.56 1j3dA18 LYS 67 HA 0.04 0.05 0.47 -0.75 4.32 4.12 1j3dA18 LYS 67 HB2 0.05 0.07 0.08 -0.04 1.87 2.03 1j3dA18 LYS 67 HB3 0.11 0.11 0.02 -0.04 1.79 1.99 1j3dA18 LYS 67 HG2 0.03 -0.05 0.09 -0.04 1.46 1.49 1j3dA18 LYS 67 HG3 0.03 -0.03 0.06 -0.04 1.46 1.47 1j3dA18 LYS 67 HD2 0.05 0.04 0.01 -0.04 1.69 1.75 1j3dA18 LYS 67 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1j3dA18 LYS 67 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 1j3dA18 LYS 67 HE3 0.03 0.10 0.06 -0.04 2.99 3.14 1j3dA18 TYR 68 H 0.21 0.24 -0.46 -0.55 8.29 7.73 1j3dA18 TYR 68 HA -0.03 0.03 0.51 -0.75 4.56 4.30 1j3dA18 TYR 68 HB2 -0.03 0.11 0.43 -0.04 3.06 3.53 1j3dA18 TYR 68 HB3 -0.04 0.01 0.09 -0.04 2.98 3.01 1j3dA18 TYR 68 HD2 -0.05 0.09 0.04 -0.04 7.15 7.18 1j3dA18 TYR 68 HE2 -0.08 0.01 -0.18 -0.04 6.85 6.57 1j3dA18 GLU 69 H 0.12 0.53 -0.01 -0.55 8.60 8.69 1j3dA18 GLU 69 HA 0.05 0.05 0.35 -0.75 4.29 3.98 1j3dA18 GLU 69 HB2 0.04 0.09 0.12 -0.04 2.09 2.30 1j3dA18 GLU 69 HB3 0.03 -0.03 0.05 -0.04 1.99 1.99 1j3dA18 GLU 69 HG2 0.06 -0.01 0.07 -0.04 2.34 2.42 1j3dA18 GLU 69 HG3 0.06 0.30 0.13 -0.04 2.34 2.78 1j3dA18 LYS 70 H 0.03 0.25 -0.46 -0.55 8.42 7.69 1j3dA18 LYS 70 HA 0.01 0.04 0.48 -0.75 4.32 4.10 1j3dA18 LYS 70 HB2 0.02 0.10 0.16 -0.04 1.87 2.10 1j3dA18 LYS 70 HB3 0.01 0.00 0.00 -0.04 1.79 1.76 1j3dA18 LYS 70 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 1j3dA18 LYS 70 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1j3dA18 LYS 70 HD2 0.02 0.25 0.09 -0.04 1.69 2.01 1j3dA18 LYS 70 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1j3dA18 LYS 70 HE2 0.02 0.01 -0.13 -0.04 2.99 2.84 1j3dA18 LYS 70 HE3 0.03 -0.12 -0.16 -0.04 2.99 2.69 1j3dA18 ASP 71 H -0.02 0.51 -0.08 -0.55 8.40 8.27 1j3dA18 ASP 71 HA -0.03 -0.04 0.42 -0.75 4.63 4.23 1j3dA18 ASP 71 HB2 -0.16 0.15 0.45 -0.04 2.71 3.12 1j3dA18 ASP 71 HB3 -0.27 -0.00 0.09 -0.04 2.70 2.48 1j3dA18 ILE 72 H -0.09 1.04 0.05 -0.55 8.25 8.70 1j3dA18 ILE 72 HA -0.01 0.00 0.40 -0.75 4.18 3.82 1j3dA18 ILE 72 HB -0.02 0.10 0.07 -0.04 1.89 2.00 1j3dA18 ILE 72 HG12 -0.25 -0.05 0.10 -0.04 1.49 1.25 1j3dA18 ILE 72 HG13 -0.04 0.08 0.01 -0.04 1.21 1.23 1j3dA18 ILE 72 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 1j3dA18 ILE 72 HD13 -0.12 -0.06 -0.15 -0.04 0.88 0.51 1j3dA18 ALA 73 H 0.01 0.36 -0.51 -0.55 8.40 7.71 1j3dA18 ALA 73 HA 0.02 -0.00 0.42 -0.75 4.34 4.02 1j3dA18 ALA 73 HB3 0.01 0.07 0.19 -0.04 1.41 1.64 1j3dA18 ALA 74 H 0.02 0.59 -0.09 -0.55 8.40 8.38 1j3dA18 ALA 74 HA 0.00 -0.02 0.60 -0.75 4.34 4.17 1j3dA18 ALA 74 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1j3dA18 TYR 75 H 0.12 0.40 -0.19 -0.55 8.29 8.07 1j3dA18 TYR 75 HA -0.03 0.06 0.57 -0.75 4.56 4.41 1j3dA18 TYR 75 HB2 -0.06 0.10 0.10 -0.04 3.06 3.15 1j3dA18 TYR 75 HB3 -0.06 0.01 0.05 -0.04 2.98 2.94 1j3dA18 TYR 75 HD2 -0.04 0.00 -0.10 -0.04 7.15 6.97 1j3dA18 TYR 75 HE2 -0.03 -0.05 -0.03 -0.04 6.85 6.70 1j3dA18 ARG 76 H 0.08 0.51 -0.17 -0.55 8.46 8.33 1j3dA18 ARG 76 HA 0.06 0.04 0.51 -0.75 4.34 4.20 1j3dA18 ARG 76 HB2 0.06 0.01 0.12 -0.04 1.90 2.04 1j3dA18 ARG 76 HB3 0.03 0.03 0.09 -0.04 1.80 1.90 1j3dA18 ARG 76 HG2 0.02 -0.04 -0.00 -0.04 1.67 1.60 1j3dA18 ARG 76 HG3 0.03 -0.02 0.12 -0.04 1.67 1.76 1j3dA18 ARG 76 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1j3dA18 ARG 76 HD3 0.02 0.00 -0.04 -0.04 3.22 3.17 1j3dA18 ALA 77 H -0.01 0.06 -0.61 -0.55 8.40 7.29 1j3dA18 ALA 77 HA -0.02 0.16 0.86 -0.75 4.34 4.59 1j3dA18 ALA 77 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1j3dA18 LYS 78 H -0.03 0.11 0.06 -0.55 8.42 8.00 1j3dA18 LYS 78 HA -0.05 0.01 0.25 -0.75 4.32 3.77 1j3dA18 LYS 78 HB2 -0.13 0.18 -0.12 -0.04 1.87 1.76 1j3dA18 LYS 78 HB3 -0.11 0.20 -0.12 -0.04 1.79 1.73 1j3dA18 LYS 78 HG2 -0.07 -0.05 0.07 -0.04 1.46 1.37 1j3dA18 LYS 78 HG3 -0.07 -0.04 0.07 -0.04 1.46 1.37 1j3dA18 LYS 78 HD2 -0.17 0.03 -0.01 -0.04 1.69 1.50 1j3dA18 LYS 78 HD3 -0.10 -0.07 0.01 -0.04 1.68 1.47 1j3dA18 LYS 78 HE2 -0.11 -0.04 0.01 -0.04 2.99 2.81 1j3dA18 LYS 78 HE3 -0.29 0.12 0.03 -0.04 2.99 2.81