============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 -4.683 -5.345 1.200 -99.200 -91.000 TYR 25 0.840 -12.110 6.286 -0.850 -99.200 -91.000 PHE 36 1.000 -0.305 -4.654 2.070 -99.200 -91.000 PHE 42 1.000 -5.720 -5.374 -8.177 -99.200 -91.000 PHE 47 1.000 -3.986 5.223 -5.500 -99.200 -91.000 PHE 74 1.000 -5.351 -7.276 6.992 -99.200 -91.000 HIS 77 0.900 4.133 -3.738 7.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0gA4 GLY 1 HA2 0.00 -0.01 0.14 -0.51 4.01 3.63 1j0gA4 GLY 1 HA3 0.00 -0.11 0.19 -0.51 4.01 3.59 1j0gA4 SER 2 H 0.00 0.11 -0.05 -0.55 8.46 7.98 1j0gA4 SER 2 HA 0.00 0.18 0.75 -0.75 4.49 4.66 1j0gA4 SER 2 HB2 0.00 -0.02 -0.18 -0.04 3.95 3.70 1j0gA4 SER 2 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 1j0gA4 GLU 3 H 0.00 0.35 0.10 -0.55 8.60 8.51 1j0gA4 GLU 3 HA 0.00 0.16 0.61 -0.75 4.29 4.31 1j0gA4 GLU 3 HB2 0.00 -0.07 0.04 -0.04 2.09 2.02 1j0gA4 GLU 3 HB3 0.00 0.11 -0.06 -0.04 1.99 2.01 1j0gA4 GLU 3 HG2 0.00 -0.05 -0.19 -0.04 2.34 2.07 1j0gA4 GLU 3 HG3 0.00 0.03 -0.07 -0.04 2.34 2.26 1j0gA4 GLY 4 H 0.00 0.15 -0.03 -0.55 8.43 8.01 1j0gA4 GLY 4 HA2 0.00 -0.06 0.37 -0.51 4.01 3.82 1j0gA4 GLY 4 HA3 0.01 0.16 0.50 -0.51 4.01 4.16 1j0gA4 ALA 5 H 0.00 0.09 0.12 -0.55 8.40 8.07 1j0gA4 ALA 5 HA 0.00 0.13 0.45 -0.75 4.34 4.16 1j0gA4 ALA 5 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1j0gA4 ALA 6 H 0.00 -0.03 -0.02 -0.55 8.40 7.81 1j0gA4 ALA 6 HA 0.00 -0.11 0.38 -0.75 4.34 3.86 1j0gA4 ALA 6 HB3 -0.00 0.06 -0.06 -0.04 1.41 1.37 1j0gA4 THR 7 H -0.00 -0.03 0.05 -0.55 8.28 7.75 1j0gA4 THR 7 HA -0.00 0.07 0.25 -0.75 4.39 3.96 1j0gA4 THR 7 HB -0.00 0.03 0.07 -0.04 4.32 4.38 1j0gA4 THR 7 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 1j0gA4 MET 8 H -0.01 0.09 0.12 -0.55 8.47 8.12 1j0gA4 MET 8 HA -0.01 0.15 0.60 -0.75 4.52 4.50 1j0gA4 MET 8 HB2 -0.01 -0.03 0.19 -0.04 2.15 2.26 1j0gA4 MET 8 HB3 -0.01 -0.00 0.19 -0.04 2.03 2.17 1j0gA4 MET 8 HG2 -0.01 0.06 0.04 -0.04 2.63 2.68 1j0gA4 MET 8 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 1j0gA4 MET 8 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.94 1j0gA4 SER 9 H -0.03 0.33 0.12 -0.55 8.46 8.34 1j0gA4 SER 9 HA -0.03 0.05 0.44 -0.75 4.49 4.19 1j0gA4 SER 9 HB2 -0.01 0.24 -0.02 -0.04 3.95 4.11 1j0gA4 SER 9 HB3 -0.02 -0.10 -0.19 -0.04 3.93 3.59 1j0gA4 LYS 10 H -0.07 0.26 0.18 -0.55 8.42 8.24 1j0gA4 LYS 10 HA -0.12 0.02 1.07 -0.75 4.32 4.54 1j0gA4 LYS 10 HB2 -0.08 -0.01 -0.02 -0.04 1.87 1.72 1j0gA4 LYS 10 HB3 -0.12 0.06 -0.09 -0.04 1.79 1.60 1j0gA4 LYS 10 HG2 -0.07 -0.04 -0.31 -0.04 1.46 1.00 1j0gA4 LYS 10 HG3 -0.05 -0.06 -0.34 -0.04 1.46 0.96 1j0gA4 LYS 10 HD2 -0.04 0.01 -0.14 -0.04 1.69 1.47 1j0gA4 LYS 10 HD3 -0.06 0.00 -0.29 -0.04 1.68 1.28 1j0gA4 LYS 10 HE2 -0.04 -0.07 -0.18 -0.04 2.99 2.67 1j0gA4 LYS 10 HE3 -0.03 0.03 -0.09 -0.04 2.99 2.86 1j0gA4 VAL 11 H -0.31 0.59 0.28 -0.55 8.24 8.25 1j0gA4 VAL 11 HA -0.44 0.19 0.99 -0.75 4.13 4.12 1j0gA4 VAL 11 HB -1.88 0.09 -0.12 -0.04 2.12 0.18 1j0gA4 VAL 11 HG13 -0.87 -0.01 -0.14 -0.04 0.97 -0.08 1j0gA4 VAL 11 HG23 -0.56 -0.04 -0.09 -0.04 0.95 0.21 1j0gA4 SER 12 H -0.29 0.18 0.13 -0.55 8.46 7.94 1j0gA4 SER 12 HA -0.30 0.35 0.99 -0.75 4.49 4.77 1j0gA4 SER 12 HB2 -0.05 0.12 0.07 -0.04 3.95 4.05 1j0gA4 SER 12 HB3 -0.11 -0.07 0.04 -0.04 3.93 3.75 1j0gA4 PHE 13 H 0.10 0.16 0.23 -0.55 8.34 8.28 1j0gA4 PHE 13 HA 0.16 0.20 0.87 -0.75 4.62 5.09 1j0gA4 PHE 13 HB2 -0.02 -0.07 0.02 -0.04 3.15 3.05 1j0gA4 PHE 13 HB3 0.15 0.09 0.08 -0.04 3.06 3.34 1j0gA4 PHE 13 HD2 0.08 0.02 -0.05 -0.04 7.28 7.29 1j0gA4 PHE 13 HE2 -0.21 -0.07 -0.12 -0.04 7.38 6.95 1j0gA4 PHE 13 HZ -0.37 -0.06 -0.19 -0.04 7.32 6.66 1j0gA4 LYS 14 H 0.30 0.61 0.20 -0.55 8.42 8.97 1j0gA4 LYS 14 HA 0.20 0.19 0.86 -0.75 4.32 4.83 1j0gA4 LYS 14 HB2 0.12 -0.03 -0.26 -0.04 1.87 1.66 1j0gA4 LYS 14 HB3 0.12 -0.04 0.06 -0.04 1.79 1.89 1j0gA4 LYS 14 HG2 0.15 0.05 -0.13 -0.04 1.46 1.49 1j0gA4 LYS 14 HG3 0.18 0.00 -0.05 -0.04 1.46 1.55 1j0gA4 LYS 14 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.58 1j0gA4 LYS 14 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.55 1j0gA4 LYS 14 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 1j0gA4 LYS 14 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 1j0gA4 ILE 15 H 0.24 0.35 0.22 -0.55 8.25 8.51 1j0gA4 ILE 15 HA 0.17 0.49 1.10 -0.75 4.18 5.19 1j0gA4 ILE 15 HB 0.30 -0.02 -0.02 -0.04 1.89 2.11 1j0gA4 ILE 15 HG12 0.19 0.01 -0.21 -0.04 1.49 1.43 1j0gA4 ILE 15 HG13 0.24 -0.09 -0.56 -0.04 1.21 0.76 1j0gA4 ILE 15 HG23 0.08 0.02 -0.15 -0.04 0.93 0.83 1j0gA4 ILE 15 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.81 1j0gA4 THR 16 H 0.09 0.24 0.29 -0.55 8.28 8.35 1j0gA4 THR 16 HA 0.34 0.20 0.91 -0.75 4.39 5.09 1j0gA4 THR 16 HB 0.10 -0.10 -0.02 -0.04 4.32 4.27 1j0gA4 THR 16 HG23 0.09 0.02 -0.20 -0.04 1.22 1.09 1j0gA4 LEU 17 H -0.02 0.26 0.12 -0.55 8.37 8.18 1j0gA4 LEU 17 HA -0.40 0.01 0.52 -0.75 4.35 3.72 1j0gA4 LEU 17 HB2 -0.24 0.02 0.12 -0.04 1.64 1.50 1j0gA4 LEU 17 HB3 -0.07 0.09 -0.01 -0.04 1.64 1.60 1j0gA4 LEU 17 HG -0.20 -0.14 0.09 -0.04 1.64 1.35 1j0gA4 LEU 17 HD13 -0.95 0.01 -0.06 -0.04 0.93 -0.11 1j0gA4 LEU 17 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1j0gA4 THR 18 H -0.12 0.09 0.30 -0.55 8.28 7.99 1j0gA4 THR 18 HA -0.03 0.21 0.83 -0.75 4.39 4.65 1j0gA4 THR 18 HB -0.03 -0.04 0.03 -0.04 4.32 4.25 1j0gA4 THR 18 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 1j0gA4 SER 19 H -0.07 -0.07 0.14 -0.55 8.46 7.92 1j0gA4 SER 19 HA -0.02 0.04 0.39 -0.75 4.49 4.15 1j0gA4 SER 19 HB2 -0.03 0.01 0.15 -0.04 3.95 4.04 1j0gA4 SER 19 HB3 -0.04 -0.07 0.22 -0.04 3.93 3.99 1j0gA4 ASP 20 H -0.02 -0.01 0.04 -0.55 8.40 7.86 1j0gA4 ASP 20 HA 0.00 0.00 0.32 -0.75 4.63 4.20 1j0gA4 ASP 20 HB2 0.02 -0.01 0.01 -0.04 2.71 2.68 1j0gA4 ASP 20 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 1j0gA4 PRO 21 HA 0.01 0.24 0.45 -0.51 4.44 4.63 1j0gA4 PRO 21 HB2 0.02 -0.07 0.15 -0.04 2.28 2.33 1j0gA4 PRO 21 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1j0gA4 PRO 21 HG2 0.02 0.01 0.03 -0.04 2.03 2.04 1j0gA4 PRO 21 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1j0gA4 PRO 21 HD2 0.02 0.07 0.15 -0.04 3.68 3.88 1j0gA4 PRO 21 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 1j0gA4 ARG 22 H 0.02 0.11 0.07 -0.55 8.46 8.11 1j0gA4 ARG 22 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 1j0gA4 ARG 22 HB2 0.05 0.20 0.19 -0.04 1.90 2.29 1j0gA4 ARG 22 HB3 0.05 -0.03 -0.05 -0.04 1.80 1.74 1j0gA4 ARG 22 HG2 0.03 -0.07 -0.12 -0.04 1.67 1.47 1j0gA4 ARG 22 HG3 0.03 0.04 -0.34 -0.04 1.67 1.36 1j0gA4 ARG 22 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 1j0gA4 ARG 22 HD3 0.03 0.02 -0.06 -0.04 3.22 3.18 1j0gA4 LEU 23 H 0.05 0.84 -0.10 -0.55 8.37 8.62 1j0gA4 LEU 23 HA 0.06 0.24 0.30 -0.75 4.35 4.20 1j0gA4 LEU 23 HB2 0.04 -0.07 -0.58 -0.04 1.64 0.99 1j0gA4 LEU 23 HB3 0.06 -0.08 0.30 -0.04 1.64 1.88 1j0gA4 LEU 23 HG 0.03 0.30 0.01 -0.04 1.64 1.94 1j0gA4 LEU 23 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.83 1j0gA4 LEU 23 HD23 0.03 -0.06 -0.04 -0.04 0.89 0.78 1j0gA4 PRO 24 HA 0.16 0.10 0.49 -0.51 4.44 4.68 1j0gA4 PRO 24 HB2 0.11 0.07 0.01 -0.04 2.28 2.43 1j0gA4 PRO 24 HB3 0.08 0.01 0.08 -0.04 2.02 2.15 1j0gA4 PRO 24 HG2 0.30 -0.01 0.04 -0.04 2.03 2.32 1j0gA4 PRO 24 HG3 0.12 0.05 0.05 -0.04 2.03 2.21 1j0gA4 PRO 24 HD2 0.12 0.06 0.21 -0.04 3.68 4.02 1j0gA4 PRO 24 HD3 0.09 0.15 0.21 -0.04 3.65 4.05 1j0gA4 TYR 25 H 0.07 0.17 0.22 -0.55 8.29 8.20 1j0gA4 TYR 25 HA 0.20 0.34 1.00 -0.75 4.56 5.35 1j0gA4 TYR 25 HB2 0.08 0.01 -0.01 -0.04 3.06 3.10 1j0gA4 TYR 25 HB3 0.07 0.05 -0.13 -0.04 2.98 2.94 1j0gA4 TYR 25 HD2 0.04 0.00 -0.12 -0.04 7.15 7.03 1j0gA4 TYR 25 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.76 1j0gA4 LYS 26 H 0.22 0.43 0.23 -0.55 8.42 8.75 1j0gA4 LYS 26 HA -0.26 0.07 0.65 -0.75 4.32 4.02 1j0gA4 LYS 26 HB2 -0.24 0.02 -0.00 -0.04 1.87 1.60 1j0gA4 LYS 26 HB3 -0.43 0.10 -0.27 -0.04 1.79 1.15 1j0gA4 LYS 26 HG2 -0.85 0.02 -0.14 -0.04 1.46 0.44 1j0gA4 LYS 26 HG3 -0.09 0.06 0.04 -0.04 1.46 1.43 1j0gA4 LYS 26 HD2 0.05 -0.12 -0.15 -0.04 1.69 1.43 1j0gA4 LYS 26 HD3 -0.07 0.08 -0.59 -0.04 1.68 1.06 1j0gA4 LYS 26 HE2 -0.19 0.06 -0.05 -0.04 2.99 2.77 1j0gA4 LYS 26 HE3 0.04 -0.10 -0.09 -0.04 2.99 2.80 1j0gA4 VAL 27 H 0.02 0.16 0.14 -0.55 8.24 8.01 1j0gA4 VAL 27 HA 0.12 0.41 1.04 -0.75 4.13 4.95 1j0gA4 VAL 27 HB 0.07 -0.05 0.14 -0.04 2.12 2.24 1j0gA4 VAL 27 HG13 0.05 0.01 -0.01 -0.04 0.97 0.98 1j0gA4 VAL 27 HG23 0.23 -0.01 -0.03 -0.04 0.95 1.09 1j0gA4 LEU 28 H 0.13 0.20 0.23 -0.55 8.37 8.38 1j0gA4 LEU 28 HA -0.09 0.20 0.73 -0.75 4.35 4.43 1j0gA4 LEU 28 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 1j0gA4 LEU 28 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.54 1j0gA4 LEU 28 HG -0.19 0.07 -0.11 -0.04 1.64 1.38 1j0gA4 LEU 28 HD13 -0.29 -0.01 -0.10 -0.04 0.93 0.49 1j0gA4 LEU 28 HD23 -1.20 0.01 -0.01 -0.04 0.89 -0.35 1j0gA4 SER 29 H -0.22 0.22 0.08 -0.55 8.46 8.00 1j0gA4 SER 29 HA -0.09 0.19 0.82 -0.75 4.49 4.65 1j0gA4 SER 29 HB2 -0.06 0.03 -0.14 -0.04 3.95 3.73 1j0gA4 SER 29 HB3 -0.07 -0.00 0.05 -0.04 3.93 3.86 1j0gA4 VAL 30 H -0.07 0.42 0.16 -0.55 8.24 8.21 1j0gA4 VAL 30 HA -0.07 0.22 0.76 -0.75 4.13 4.29 1j0gA4 VAL 30 HB -0.06 0.05 0.08 -0.04 2.12 2.14 1j0gA4 VAL 30 HG13 -0.24 0.02 -0.34 -0.04 0.97 0.37 1j0gA4 VAL 30 HG23 0.05 -0.00 -0.24 -0.04 0.95 0.72 1j0gA4 PRO 31 HA -0.06 0.18 0.75 -0.51 4.44 4.80 1j0gA4 PRO 31 HB2 -0.02 -0.12 0.09 -0.04 2.28 2.20 1j0gA4 PRO 31 HB3 -0.02 0.17 0.13 -0.04 2.02 2.26 1j0gA4 PRO 31 HG2 -0.01 -0.03 0.15 -0.04 2.03 2.10 1j0gA4 PRO 31 HG3 -0.01 0.14 0.10 -0.04 2.03 2.22 1j0gA4 PRO 31 HD2 -0.02 0.09 0.21 -0.04 3.68 3.91 1j0gA4 PRO 31 HD3 -0.03 0.21 0.22 -0.04 3.65 4.01 1j0gA4 GLU 32 H -0.10 0.35 0.27 -0.55 8.60 8.58 1j0gA4 GLU 32 HA -0.11 -0.00 0.29 -0.75 4.29 3.72 1j0gA4 GLU 32 HB2 -0.02 -0.06 -0.05 -0.04 2.09 1.92 1j0gA4 GLU 32 HB3 -0.14 0.07 -0.00 -0.04 1.99 1.87 1j0gA4 GLU 32 HG2 -0.05 0.27 0.09 -0.04 2.34 2.61 1j0gA4 GLU 32 HG3 -0.01 -0.10 -0.02 -0.04 2.34 2.17 1j0gA4 SER 33 H -0.01 0.09 -0.33 -0.55 8.46 7.67 1j0gA4 SER 33 HA 0.02 -0.03 0.31 -0.75 4.49 4.05 1j0gA4 SER 33 HB2 0.00 -0.04 0.08 -0.04 3.95 3.96 1j0gA4 SER 33 HB3 0.01 0.04 0.03 -0.04 3.93 3.96 1j0gA4 THR 34 H 0.00 0.35 -0.15 -0.55 8.28 7.93 1j0gA4 THR 34 HA 0.02 0.04 0.45 -0.75 4.39 4.15 1j0gA4 THR 34 HB -0.00 0.16 0.12 -0.04 4.32 4.55 1j0gA4 THR 34 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.19 1j0gA4 PRO 35 HA 0.10 0.06 0.69 -0.51 4.44 4.77 1j0gA4 PRO 35 HB2 0.06 -0.20 0.10 -0.04 2.28 2.20 1j0gA4 PRO 35 HB3 0.06 0.20 0.06 -0.04 2.02 2.30 1j0gA4 PRO 35 HG2 0.03 -0.04 0.10 -0.04 2.03 2.08 1j0gA4 PRO 35 HG3 0.03 0.14 0.09 -0.04 2.03 2.26 1j0gA4 PRO 35 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 1j0gA4 PRO 35 HD3 0.03 0.21 0.26 -0.04 3.65 4.10 1j0gA4 PHE 36 H 0.23 0.33 0.16 -0.55 8.34 8.51 1j0gA4 PHE 36 HA -0.10 0.15 0.54 -0.75 4.62 4.45 1j0gA4 PHE 36 HB2 0.08 0.01 0.12 -0.04 3.15 3.32 1j0gA4 PHE 36 HB3 -0.00 0.06 -0.07 -0.04 3.06 3.01 1j0gA4 PHE 36 HD2 0.10 -0.04 0.05 -0.04 7.28 7.34 1j0gA4 PHE 36 HE2 0.31 0.04 -0.08 -0.04 7.38 7.61 1j0gA4 PHE 36 HZ 0.22 0.09 -0.09 -0.04 7.32 7.50 1j0gA4 THR 37 H 0.10 0.10 -0.25 -0.55 8.28 7.68 1j0gA4 THR 37 HA 0.08 0.14 0.50 -0.75 4.39 4.36 1j0gA4 THR 37 HB 0.06 0.04 0.13 -0.04 4.32 4.51 1j0gA4 THR 37 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.13 1j0gA4 ALA 38 H 0.01 0.20 -0.26 -0.55 8.40 7.79 1j0gA4 ALA 38 HA 0.02 0.12 0.48 -0.75 4.34 4.20 1j0gA4 ALA 38 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1j0gA4 VAL 39 H -0.14 0.08 -0.62 -0.55 8.24 7.01 1j0gA4 VAL 39 HA -0.23 0.08 0.36 -0.75 4.13 3.58 1j0gA4 VAL 39 HB -0.75 0.24 0.10 -0.04 2.12 1.67 1j0gA4 VAL 39 HG13 -1.11 -0.01 -0.13 -0.04 0.97 -0.32 1j0gA4 VAL 39 HG23 -0.75 0.00 -0.05 -0.04 0.95 0.11 1j0gA4 LEU 40 H -0.02 0.33 -0.26 -0.55 8.37 7.88 1j0gA4 LEU 40 HA 0.03 0.02 0.27 -0.75 4.35 3.92 1j0gA4 LEU 40 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 1j0gA4 LEU 40 HB3 0.04 0.16 0.15 -0.04 1.64 1.95 1j0gA4 LEU 40 HG 0.04 -0.08 -0.20 -0.04 1.64 1.36 1j0gA4 LEU 40 HD13 0.02 0.00 -0.15 -0.04 0.93 0.77 1j0gA4 LEU 40 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1j0gA4 LYS 41 H 0.03 0.28 -0.17 -0.55 8.42 8.01 1j0gA4 LYS 41 HA 0.03 0.00 0.30 -0.75 4.32 3.90 1j0gA4 LYS 41 HB2 0.03 0.07 0.10 -0.04 1.87 2.02 1j0gA4 LYS 41 HB3 0.00 0.02 -0.02 -0.04 1.79 1.75 1j0gA4 LYS 41 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1j0gA4 LYS 41 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 1j0gA4 LYS 41 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 1j0gA4 LYS 41 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1j0gA4 LYS 41 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1j0gA4 LYS 41 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1j0gA4 PHE 42 H 0.14 0.44 -0.24 -0.55 8.34 8.13 1j0gA4 PHE 42 HA -0.03 -0.01 0.32 -0.75 4.62 4.16 1j0gA4 PHE 42 HB2 -0.07 0.15 0.15 -0.04 3.15 3.34 1j0gA4 PHE 42 HB3 -0.09 0.08 0.10 -0.04 3.06 3.11 1j0gA4 PHE 42 HD2 -0.05 0.01 -0.14 -0.04 7.28 7.06 1j0gA4 PHE 42 HE2 -0.04 0.01 -0.00 -0.04 7.38 7.30 1j0gA4 PHE 42 HZ -0.03 0.01 0.01 -0.04 7.32 7.27 1j0gA4 ALA 43 H 0.13 0.83 -0.19 -0.55 8.40 8.63 1j0gA4 ALA 43 HA 0.16 -0.02 0.37 -0.75 4.34 4.09 1j0gA4 ALA 43 HB3 0.14 -0.01 0.05 -0.04 1.41 1.55 1j0gA4 ALA 44 H 0.14 0.59 0.05 -0.55 8.40 8.63 1j0gA4 ALA 44 HA 0.23 -0.05 0.21 -0.75 4.34 3.98 1j0gA4 ALA 44 HB3 0.06 0.01 -0.14 -0.04 1.41 1.29 1j0gA4 GLU 45 H 0.08 0.63 -0.63 -0.55 8.60 8.13 1j0gA4 GLU 45 HA 0.01 -0.04 0.39 -0.75 4.29 3.90 1j0gA4 GLU 45 HB2 -0.06 0.14 0.18 -0.04 2.09 2.31 1j0gA4 GLU 45 HB3 -0.13 -0.05 -0.02 -0.04 1.99 1.75 1j0gA4 GLU 45 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 1j0gA4 GLU 45 HG3 -0.05 -0.02 -0.10 -0.04 2.34 2.12 1j0gA4 GLU 46 H 0.07 0.61 0.09 -0.55 8.60 8.82 1j0gA4 GLU 46 HA -0.05 -0.01 0.45 -0.75 4.29 3.93 1j0gA4 GLU 46 HB2 0.00 0.12 0.24 -0.04 2.09 2.41 1j0gA4 GLU 46 HB3 -0.29 -0.05 -0.05 -0.04 1.99 1.57 1j0gA4 GLU 46 HG2 -0.03 -0.02 0.07 -0.04 2.34 2.32 1j0gA4 GLU 46 HG3 0.11 -0.03 0.02 -0.04 2.34 2.39 1j0gA4 PHE 47 H 0.14 0.43 -0.15 -0.55 8.34 8.20 1j0gA4 PHE 47 HA -0.00 0.01 0.32 -0.75 4.62 4.20 1j0gA4 PHE 47 HB2 0.01 0.04 -0.05 -0.04 3.15 3.11 1j0gA4 PHE 47 HB3 0.01 -0.04 -0.10 -0.04 3.06 2.90 1j0gA4 PHE 47 HD2 0.02 0.02 -0.24 -0.04 7.28 7.04 1j0gA4 PHE 47 HE2 0.03 -0.02 -0.20 -0.04 7.38 7.15 1j0gA4 PHE 47 HZ 0.05 0.24 -0.27 -0.04 7.32 7.30 1j0gA4 LYS 48 H 0.09 0.23 -0.81 -0.55 8.42 7.37 1j0gA4 LYS 48 HA 0.03 0.04 0.32 -0.75 4.32 3.97 1j0gA4 LYS 48 HB2 0.03 0.07 -0.45 -0.04 1.87 1.48 1j0gA4 LYS 48 HB3 0.04 -0.07 0.34 -0.04 1.79 2.05 1j0gA4 LYS 48 HG2 0.01 -0.10 0.04 -0.04 1.46 1.36 1j0gA4 LYS 48 HG3 0.00 0.08 0.06 -0.04 1.46 1.56 1j0gA4 LYS 48 HD2 -0.01 0.09 -0.01 -0.04 1.69 1.72 1j0gA4 LYS 48 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1j0gA4 LYS 48 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1j0gA4 LYS 48 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1j0gA4 VAL 49 H 0.06 0.53 0.09 -0.55 8.24 8.38 1j0gA4 VAL 49 HA 0.02 0.15 0.64 -0.75 4.13 4.19 1j0gA4 VAL 49 HB 0.01 0.03 -0.08 -0.04 2.12 2.05 1j0gA4 VAL 49 HG13 0.02 0.06 -0.04 -0.04 0.97 0.97 1j0gA4 VAL 49 HG23 0.08 -0.06 -0.26 -0.04 0.95 0.66 1j0gA4 PRO 50 HA 0.01 0.06 0.55 -0.51 4.44 4.55 1j0gA4 PRO 50 HB2 0.00 -0.11 0.01 -0.04 2.28 2.14 1j0gA4 PRO 50 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 1j0gA4 PRO 50 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 1j0gA4 PRO 50 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 1j0gA4 PRO 50 HD2 0.00 0.13 0.14 -0.04 3.68 3.91 1j0gA4 PRO 50 HD3 0.01 0.19 0.17 -0.04 3.65 3.98 1j0gA4 ALA 51 H 0.01 0.19 0.17 -0.55 8.40 8.22 1j0gA4 ALA 51 HA 0.01 0.14 0.48 -0.75 4.34 4.22 1j0gA4 ALA 51 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1j0gA4 ALA 52 H 0.00 0.01 -0.19 -0.55 8.40 7.68 1j0gA4 ALA 52 HA 0.00 0.08 0.44 -0.75 4.34 4.11 1j0gA4 ALA 52 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1j0gA4 THR 53 H -0.00 0.08 -0.46 -0.55 8.28 7.35 1j0gA4 THR 53 HA -0.00 0.31 0.87 -0.75 4.39 4.81 1j0gA4 THR 53 HB -0.01 0.03 0.13 -0.04 4.32 4.43 1j0gA4 THR 53 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.03 1j0gA4 SER 54 H -0.00 0.40 -0.41 -0.55 8.46 7.90 1j0gA4 SER 54 HA -0.02 0.19 1.01 -0.75 4.49 4.92 1j0gA4 SER 54 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.83 1j0gA4 SER 54 HB3 -0.00 0.29 -0.02 -0.04 3.93 4.15 1j0gA4 ALA 55 H -0.02 0.44 0.24 -0.55 8.40 8.50 1j0gA4 ALA 55 HA -0.01 0.03 0.56 -0.75 4.34 4.17 1j0gA4 ALA 55 HB3 -0.02 -0.02 -0.17 -0.04 1.41 1.16 1j0gA4 ILE 56 H -0.02 0.17 0.19 -0.55 8.25 8.04 1j0gA4 ILE 56 HA -0.01 0.30 1.14 -0.75 4.18 4.86 1j0gA4 ILE 56 HB 0.01 -0.06 0.03 -0.04 1.89 1.83 1j0gA4 ILE 56 HG12 0.05 0.05 -0.20 -0.04 1.49 1.35 1j0gA4 ILE 56 HG13 0.03 -0.11 -0.38 -0.04 1.21 0.71 1j0gA4 ILE 56 HG23 0.04 0.03 -0.21 -0.04 0.93 0.75 1j0gA4 ILE 56 HD13 0.15 -0.02 -0.12 -0.04 0.88 0.86 1j0gA4 ILE 57 H -0.02 0.89 0.42 -0.55 8.25 8.98 1j0gA4 ILE 57 HA -0.09 0.15 0.76 -0.75 4.18 4.26 1j0gA4 ILE 57 HB -0.03 -0.04 -0.23 -0.04 1.89 1.56 1j0gA4 ILE 57 HG12 -0.02 0.01 -0.10 -0.04 1.49 1.34 1j0gA4 ILE 57 HG13 -0.01 0.13 -0.29 -0.04 1.21 1.00 1j0gA4 ILE 57 HG23 -0.03 0.03 -0.39 -0.04 0.93 0.49 1j0gA4 ILE 57 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 1j0gA4 THR 58 H -0.02 0.70 0.32 -0.55 8.28 8.73 1j0gA4 THR 58 HA 0.01 0.17 0.94 -0.75 4.39 4.76 1j0gA4 THR 58 HB 0.04 -0.03 0.26 -0.04 4.32 4.55 1j0gA4 THR 58 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 1j0gA4 ASN 59 H 0.02 0.20 0.21 -0.55 8.53 8.41 1j0gA4 ASN 59 HA 0.01 0.12 0.46 -0.75 4.76 4.60 1j0gA4 ASN 59 HB2 0.01 0.02 0.09 -0.04 2.88 2.95 1j0gA4 ASN 59 HB3 0.01 -0.01 0.09 -0.04 2.79 2.83 1j0gA4 ASN 59 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1j0gA4 ASN 59 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1j0gA4 ASP 60 H 0.00 0.17 0.09 -0.55 8.40 8.12 1j0gA4 ASP 60 HA 0.00 0.02 0.39 -0.75 4.63 4.28 1j0gA4 ASP 60 HB2 0.00 -0.03 -0.36 -0.04 2.71 2.28 1j0gA4 ASP 60 HB3 0.00 0.07 0.26 -0.04 2.70 2.99 1j0gA4 GLY 61 H 0.00 0.32 -0.82 -0.55 8.43 7.38 1j0gA4 GLY 61 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 1j0gA4 GLY 61 HA3 -0.00 0.17 0.84 -0.51 4.01 4.51 1j0gA4 ILE 62 H 0.01 0.18 0.02 -0.55 8.25 7.90 1j0gA4 ILE 62 HA 0.01 0.15 1.01 -0.75 4.18 4.60 1j0gA4 ILE 62 HB 0.05 -0.01 0.17 -0.04 1.89 2.05 1j0gA4 ILE 62 HG12 0.01 -0.10 -0.31 -0.04 1.49 1.05 1j0gA4 ILE 62 HG13 0.01 0.03 -0.03 -0.04 1.21 1.19 1j0gA4 ILE 62 HG23 0.07 0.04 -0.01 -0.04 0.93 0.98 1j0gA4 ILE 62 HD13 0.01 0.05 -0.08 -0.04 0.88 0.82 1j0gA4 GLY 63 H -0.00 0.11 0.10 -0.55 8.43 8.09 1j0gA4 GLY 63 HA2 -0.07 0.15 0.50 -0.51 4.01 4.08 1j0gA4 GLY 63 HA3 -0.04 0.02 0.39 -0.51 4.01 3.86 1j0gA4 ILE 64 H -0.13 0.25 0.24 -0.55 8.25 8.06 1j0gA4 ILE 64 HA -0.67 0.18 0.82 -0.75 4.18 3.75 1j0gA4 ILE 64 HB -0.34 -0.03 -0.03 -0.04 1.89 1.45 1j0gA4 ILE 64 HG12 -0.73 0.20 -0.37 -0.04 1.49 0.54 1j0gA4 ILE 64 HG13 -0.30 0.12 -0.40 -0.04 1.21 0.58 1j0gA4 ILE 64 HG23 -0.77 -0.04 -0.08 -0.04 0.93 -0.01 1j0gA4 ILE 64 HD13 -0.47 -0.03 -0.28 -0.04 0.88 0.06 1j0gA4 ASN 65 H 0.13 0.21 0.09 -0.55 8.53 8.42 1j0gA4 ASN 65 HA 0.01 0.30 1.01 -0.75 4.76 5.33 1j0gA4 ASN 65 HB2 0.11 0.03 0.12 -0.04 2.88 3.10 1j0gA4 ASN 65 HB3 0.06 -0.10 0.12 -0.04 2.79 2.83 1j0gA4 ASN 65 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.90 1j0gA4 ASN 65 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 1j0gA4 PRO 66 HA 0.08 0.07 0.50 -0.51 4.44 4.58 1j0gA4 PRO 66 HB2 0.06 0.02 0.24 -0.04 2.28 2.55 1j0gA4 PRO 66 HB3 0.08 -0.10 0.04 -0.04 2.02 2.00 1j0gA4 PRO 66 HG2 0.03 0.07 0.08 -0.04 2.03 2.16 1j0gA4 PRO 66 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1j0gA4 PRO 66 HD2 0.01 0.12 0.15 -0.04 3.68 3.93 1j0gA4 PRO 66 HD3 -0.02 0.39 0.06 -0.04 3.65 4.04 1j0gA4 ALA 67 H 0.06 0.61 -0.35 -0.55 8.40 8.17 1j0gA4 ALA 67 HA 0.04 0.17 0.70 -0.75 4.34 4.49 1j0gA4 ALA 67 HB3 0.04 -0.00 -0.00 -0.04 1.41 1.40 1j0gA4 GLN 68 H 0.08 0.11 0.08 -0.55 8.47 8.20 1j0gA4 GLN 68 HA 0.06 0.26 0.95 -0.75 4.36 4.88 1j0gA4 GLN 68 HB2 0.08 -0.07 0.08 -0.04 2.15 2.20 1j0gA4 GLN 68 HB3 0.05 0.06 -0.02 -0.04 2.02 2.07 1j0gA4 GLN 68 HG2 0.11 -0.04 -0.15 -0.04 2.40 2.27 1j0gA4 GLN 68 HG3 0.08 0.14 -0.18 -0.04 2.39 2.39 1j0gA4 GLN 68 HE21 0.11 0.03 0.15 -0.04 6.97 7.21 1j0gA4 GLN 68 HE22 0.07 -0.04 0.12 -0.04 7.69 7.80 1j0gA4 THR 69 H 0.08 0.12 0.11 -0.55 8.28 8.04 1j0gA4 THR 69 HA 0.09 0.09 0.33 -0.75 4.39 4.14 1j0gA4 THR 69 HB 0.06 0.42 0.10 -0.04 4.32 4.86 1j0gA4 THR 69 HG23 0.05 0.02 0.10 -0.04 1.22 1.35 1j0gA4 ALA 70 H 0.12 1.04 0.45 -0.55 8.40 9.46 1j0gA4 ALA 70 HA 0.49 -0.10 0.42 -0.75 4.34 4.40 1j0gA4 ALA 70 HB3 0.15 0.03 -0.21 -0.04 1.41 1.34 1j0gA4 GLY 71 H 0.08 0.61 -0.08 -0.55 8.43 8.50 1j0gA4 GLY 71 HA2 -0.18 0.07 0.30 -0.51 4.01 3.69 1j0gA4 GLY 71 HA3 0.05 0.01 0.20 -0.51 4.01 3.77 1j0gA4 ASN 72 H 0.21 0.47 -0.68 -0.55 8.53 7.98 1j0gA4 ASN 72 HA 0.16 0.16 0.68 -0.75 4.76 5.01 1j0gA4 ASN 72 HB2 0.12 0.06 0.01 -0.04 2.88 3.03 1j0gA4 ASN 72 HB3 0.09 -0.01 0.03 -0.04 2.79 2.87 1j0gA4 ASN 72 HD21 0.06 -0.04 0.04 -0.04 7.03 7.05 1j0gA4 ASN 72 HD22 0.05 0.03 -0.01 -0.04 7.74 7.77 1j0gA4 VAL 73 H 0.36 0.37 -0.14 -0.55 8.24 8.28 1j0gA4 VAL 73 HA 0.20 0.14 0.80 -0.75 4.13 4.52 1j0gA4 VAL 73 HB 0.49 -0.01 0.18 -0.04 2.12 2.74 1j0gA4 VAL 73 HG13 -0.33 -0.02 -0.13 -0.04 0.97 0.46 1j0gA4 VAL 73 HG23 0.18 0.02 -0.16 -0.04 0.95 0.95 1j0gA4 PHE 74 H 0.76 1.06 0.25 -0.55 8.34 9.86 1j0gA4 PHE 74 HA 0.24 0.26 0.52 -0.75 4.62 4.88 1j0gA4 PHE 74 HB2 0.54 0.08 -0.00 -0.04 3.15 3.72 1j0gA4 PHE 74 HB3 0.71 0.00 0.01 -0.04 3.06 3.74 1j0gA4 PHE 74 HD2 0.03 -0.01 -0.13 -0.04 7.28 7.13 1j0gA4 PHE 74 HE2 -0.04 0.06 -0.01 -0.04 7.38 7.34 1j0gA4 PHE 74 HZ -0.04 -0.00 -0.05 -0.04 7.32 7.18 1j0gA4 LEU 75 H 0.22 0.02 -0.76 -0.55 8.37 7.31 1j0gA4 LEU 75 HA -0.62 0.14 0.60 -0.75 4.35 3.71 1j0gA4 LEU 75 HB2 -0.02 0.16 0.07 -0.04 1.64 1.81 1j0gA4 LEU 75 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1j0gA4 LEU 75 HG -0.14 0.01 -0.03 -0.04 1.64 1.44 1j0gA4 LEU 75 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 1j0gA4 LEU 75 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1j0gA4 LYS 76 H 0.00 0.10 -0.34 -0.55 8.42 7.63 1j0gA4 LYS 76 HA -0.11 0.08 0.49 -0.75 4.32 4.02 1j0gA4 LYS 76 HB2 -0.17 -0.05 0.10 -0.04 1.87 1.70 1j0gA4 LYS 76 HB3 -0.06 0.11 0.18 -0.04 1.79 1.97 1j0gA4 LYS 76 HG2 0.02 0.00 0.32 -0.04 1.46 1.76 1j0gA4 LYS 76 HG3 -0.76 0.06 -0.14 -0.04 1.46 0.58 1j0gA4 LYS 76 HD2 -0.06 0.00 0.09 -0.04 1.69 1.69 1j0gA4 LYS 76 HD3 0.06 -0.09 0.11 -0.04 1.68 1.72 1j0gA4 LYS 76 HE2 -0.30 -0.07 0.02 -0.04 2.99 2.60 1j0gA4 LYS 76 HE3 -0.48 0.05 -0.04 -0.04 2.99 2.48 1j0gA4 HIS 77 H 0.02 0.51 -0.06 -0.55 8.41 8.33 1j0gA4 HIS 77 HA -0.06 0.11 0.72 -0.75 4.63 4.65 1j0gA4 HIS 77 HB2 -0.14 0.10 0.09 -0.04 3.26 3.28 1j0gA4 HIS 77 HB3 -0.09 -0.03 -0.06 -0.04 3.20 2.98 1j0gA4 HIS 77 HD2 -0.06 0.04 0.04 -0.04 6.97 6.94 1j0gA4 HIS 77 HE1 -0.06 -0.23 0.13 -0.04 7.75 7.55 1j0gA4 GLY 78 H 0.04 0.00 -0.18 -0.55 8.43 7.75 1j0gA4 GLY 78 HA2 -0.14 0.12 0.28 -0.51 4.01 3.76 1j0gA4 GLY 78 HA3 -0.00 0.10 0.82 -0.51 4.01 4.41 1j0gA4 SER 79 H 0.04 0.05 0.20 -0.55 8.46 8.20 1j0gA4 SER 79 HA 0.38 0.15 0.92 -0.75 4.49 5.18 1j0gA4 SER 79 HB2 0.19 0.13 0.19 -0.04 3.95 4.42 1j0gA4 SER 79 HB3 0.13 0.01 0.09 -0.04 3.93 4.11 1j0gA4 GLU 80 H 0.08 -0.01 0.12 -0.55 8.60 8.25 1j0gA4 GLU 80 HA 0.11 0.30 0.79 -0.75 4.29 4.75 1j0gA4 GLU 80 HB2 0.04 -0.06 0.22 -0.04 2.09 2.25 1j0gA4 GLU 80 HB3 0.05 0.04 0.05 -0.04 1.99 2.08 1j0gA4 GLU 80 HG2 0.05 0.08 0.02 -0.04 2.34 2.45 1j0gA4 GLU 80 HG3 0.06 -0.09 -0.00 -0.04 2.34 2.26 1j0gA4 LEU 81 H 0.14 0.61 0.37 -0.55 8.37 8.95 1j0gA4 LEU 81 HA 0.05 0.12 0.86 -0.75 4.35 4.63 1j0gA4 LEU 81 HB2 0.12 -0.10 -0.15 -0.04 1.64 1.46 1j0gA4 LEU 81 HB3 0.02 0.19 -0.07 -0.04 1.64 1.74 1j0gA4 LEU 81 HG 0.16 -0.14 -1.16 -0.04 1.64 0.46 1j0gA4 LEU 81 HD13 0.17 -0.03 -0.24 -0.04 0.93 0.79 1j0gA4 LEU 81 HD23 0.02 -0.01 -0.41 -0.04 0.89 0.45 1j0gA4 ARG 82 H 0.02 0.91 0.37 -0.55 8.46 9.21 1j0gA4 ARG 82 HA 0.03 0.15 1.14 -0.75 4.34 4.90 1j0gA4 ARG 82 HB2 0.00 -0.01 -0.02 -0.04 1.90 1.83 1j0gA4 ARG 82 HB3 -0.01 0.05 -0.08 -0.04 1.80 1.72 1j0gA4 ARG 82 HG2 0.01 0.08 -0.09 -0.04 1.67 1.63 1j0gA4 ARG 82 HG3 0.03 0.02 -0.43 -0.04 1.67 1.25 1j0gA4 ARG 82 HD2 0.01 0.03 -0.21 -0.04 3.22 3.01 1j0gA4 ARG 82 HD3 0.01 0.01 -0.12 -0.04 3.22 3.07 1j0gA4 ILE 83 H -0.06 0.38 0.19 -0.55 8.25 8.22 1j0gA4 ILE 83 HA -0.03 0.22 1.10 -0.75 4.18 4.72 1j0gA4 ILE 83 HB -0.07 -0.07 -0.03 -0.04 1.89 1.68 1j0gA4 ILE 83 HG12 -0.06 -0.02 -0.12 -0.04 1.49 1.25 1j0gA4 ILE 83 HG13 -0.01 0.07 -0.25 -0.04 1.21 0.98 1j0gA4 ILE 83 HG23 -0.32 0.01 -0.01 -0.04 0.93 0.58 1j0gA4 ILE 83 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1j0gA4 ILE 84 H -0.03 0.51 0.29 -0.55 8.25 8.46 1j0gA4 ILE 84 HA -0.04 0.16 0.93 -0.75 4.18 4.47 1j0gA4 ILE 84 HB -0.02 0.05 0.01 -0.04 1.89 1.88 1j0gA4 ILE 84 HG12 -0.02 -0.04 -0.20 -0.04 1.49 1.19 1j0gA4 ILE 84 HG13 -0.02 -0.04 -0.23 -0.04 1.21 0.88 1j0gA4 ILE 84 HG23 -0.02 -0.03 -0.33 -0.04 0.93 0.51 1j0gA4 ILE 84 HD13 -0.02 0.03 -0.29 -0.04 0.88 0.57 1j0gA4 PRO 85 HA -0.02 0.25 0.62 -0.51 4.44 4.78 1j0gA4 PRO 85 HB2 -0.02 0.05 -0.14 -0.04 2.28 2.13 1j0gA4 PRO 85 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1j0gA4 PRO 85 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.01 1j0gA4 PRO 85 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 1j0gA4 PRO 85 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 1j0gA4 PRO 85 HD3 -0.04 0.11 0.23 -0.04 3.65 3.91 1j0gA4 ARG 86 H -0.01 0.25 -0.46 -0.55 8.46 7.67 1j0gA4 ARG 86 HA -0.01 -0.03 0.33 -0.75 4.34 3.87 1j0gA4 ARG 86 HB2 -0.01 0.05 -0.26 -0.04 1.90 1.64 1j0gA4 ARG 86 HB3 -0.01 0.05 0.00 -0.04 1.80 1.80 1j0gA4 ARG 86 HG2 -0.01 -0.07 -0.10 -0.04 1.67 1.45 1j0gA4 ARG 86 HG3 -0.01 0.08 -0.07 -0.04 1.67 1.64 1j0gA4 ARG 86 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1j0gA4 ARG 86 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.19 1j0gA4 ASP 87 H -0.01 0.09 0.13 -0.55 8.40 8.06 1j0gA4 ASP 87 HA -0.01 -0.12 0.38 -0.75 4.63 4.13 1j0gA4 ASP 87 HB2 -0.00 -0.07 -0.40 -0.04 2.71 2.20 1j0gA4 ASP 87 HB3 -0.00 0.17 0.22 -0.04 2.70 3.04 1j0gA4 ARG 88 H -0.01 0.01 0.07 -0.55 8.46 7.98 1j0gA4 ARG 88 HA -0.01 0.14 0.32 -0.75 4.34 4.04 1j0gA4 ARG 88 HB2 -0.01 -0.10 0.14 -0.04 1.90 1.90 1j0gA4 ARG 88 HB3 -0.01 0.00 -0.06 -0.04 1.80 1.70 1j0gA4 ARG 88 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.65 1j0gA4 ARG 88 HG3 -0.01 0.00 0.02 -0.04 1.67 1.64 1j0gA4 ARG 88 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1j0gA4 ARG 88 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.18 1j0gA4 VAL 89 H -0.00 -0.07 -0.02 -0.55 8.24 7.60 1j0gA4 VAL 89 HA -0.00 0.17 0.53 -0.75 4.13 4.07 1j0gA4 VAL 89 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 1j0gA4 VAL 89 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1j0gA4 VAL 89 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 1j0gA4 GLY 90 H -0.00 0.15 0.15 -0.55 8.43 8.18 1j0gA4 GLY 90 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.73 1j0gA4 GLY 90 HA3 -0.00 0.23 0.75 -0.51 4.01 4.48 1j0gA4 SER 91 H -0.00 0.06 0.12 -0.55 8.46 8.09 1j0gA4 SER 91 HA -0.00 0.22 0.79 -0.75 4.49 4.75 1j0gA4 SER 91 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 1j0gA4 SER 91 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.95 1j0gA4 CYS 92 H -0.00 0.04 0.03 -0.55 8.50 8.02 1j0gA4 CYS 92 HA -0.00 0.17 0.37 -0.75 4.58 4.37 1j0gA4 CYS 92 HB2 -0.00 -0.04 0.09 -0.04 2.97 2.97 1j0gA4 CYS 92 HB3 -0.00 0.06 0.04 -0.04 2.97 3.03