============================================================================= 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 -4.631 -5.276 1.144 -99.200 -91.000 TYR 25 0.840 -12.039 6.547 -0.785 -99.200 -91.000 PHE 36 1.000 0.031 -4.747 2.155 -99.200 -91.000 PHE 42 1.000 -5.549 -5.081 -8.021 -99.200 -91.000 PHE 47 1.000 -3.995 5.369 -5.893 -99.200 -91.000 PHE 74 1.000 -5.386 -7.245 6.798 -99.200 -91.000 HIS 77 0.900 4.036 -3.736 7.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0gA2 GLY 1 HA2 0.03 -0.08 0.24 -0.51 4.01 3.70 1j0gA2 GLY 1 HA3 0.19 -0.06 0.16 -0.51 4.01 3.79 1j0gA2 SER 2 H 0.03 0.27 0.19 -0.55 8.46 8.39 1j0gA2 SER 2 HA 0.03 0.07 0.50 -0.75 4.49 4.34 1j0gA2 SER 2 HB2 0.01 -0.07 0.09 -0.04 3.95 3.95 1j0gA2 SER 2 HB3 0.02 0.20 -0.27 -0.04 3.93 3.85 1j0gA2 GLU 3 H 0.01 0.12 0.16 -0.55 8.60 8.34 1j0gA2 GLU 3 HA 0.01 0.18 0.76 -0.75 4.29 4.48 1j0gA2 GLU 3 HB2 0.01 -0.04 -0.07 -0.04 2.09 1.95 1j0gA2 GLU 3 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 1j0gA2 GLU 3 HG2 0.01 0.20 0.19 -0.04 2.34 2.69 1j0gA2 GLU 3 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.26 1j0gA2 GLY 4 H 0.00 0.21 0.27 -0.55 8.43 8.37 1j0gA2 GLY 4 HA2 0.00 0.20 0.67 -0.51 4.01 4.37 1j0gA2 GLY 4 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1j0gA2 ALA 5 H -0.00 0.19 0.07 -0.55 8.40 8.11 1j0gA2 ALA 5 HA -0.00 0.20 0.81 -0.75 4.34 4.59 1j0gA2 ALA 5 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 1j0gA2 ALA 6 H -0.00 0.47 -0.13 -0.55 8.40 8.19 1j0gA2 ALA 6 HA -0.00 0.11 0.50 -0.75 4.34 4.20 1j0gA2 ALA 6 HB3 -0.00 0.02 -0.13 -0.04 1.41 1.26 1j0gA2 THR 7 H -0.01 0.22 0.02 -0.55 8.28 7.96 1j0gA2 THR 7 HA -0.02 0.19 0.86 -0.75 4.39 4.67 1j0gA2 THR 7 HB -0.01 0.01 0.10 -0.04 4.32 4.38 1j0gA2 THR 7 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.01 1j0gA2 MET 8 H -0.01 0.27 -0.10 -0.55 8.47 8.07 1j0gA2 MET 8 HA -0.01 0.18 0.98 -0.75 4.52 4.92 1j0gA2 MET 8 HB2 -0.01 -0.03 -0.02 -0.04 2.15 2.05 1j0gA2 MET 8 HB3 -0.01 0.03 0.13 -0.04 2.03 2.14 1j0gA2 MET 8 HG2 -0.00 0.01 -0.02 -0.04 2.63 2.57 1j0gA2 MET 8 HG3 -0.00 0.04 0.03 -0.04 2.56 2.58 1j0gA2 MET 8 HE3 -0.00 0.01 -0.07 -0.04 2.10 2.00 1j0gA2 SER 9 H -0.02 0.19 0.00 -0.55 8.46 8.09 1j0gA2 SER 9 HA -0.02 0.03 0.41 -0.75 4.49 4.15 1j0gA2 SER 9 HB2 -0.01 -0.01 -0.34 -0.04 3.95 3.56 1j0gA2 SER 9 HB3 -0.02 -0.07 0.17 -0.04 3.93 3.98 1j0gA2 LYS 10 H -0.06 0.19 0.12 -0.55 8.42 8.11 1j0gA2 LYS 10 HA -0.10 0.11 0.88 -0.75 4.32 4.44 1j0gA2 LYS 10 HB2 -0.07 -0.03 -0.17 -0.04 1.87 1.56 1j0gA2 LYS 10 HB3 -0.11 0.00 -0.06 -0.04 1.79 1.58 1j0gA2 LYS 10 HG2 -0.06 -0.01 -0.43 -0.04 1.46 0.92 1j0gA2 LYS 10 HG3 -0.04 -0.05 -0.53 -0.04 1.46 0.80 1j0gA2 LYS 10 HD2 -0.04 -0.01 -0.18 -0.04 1.69 1.42 1j0gA2 LYS 10 HD3 -0.06 -0.02 -0.29 -0.04 1.68 1.26 1j0gA2 LYS 10 HE2 -0.03 0.13 -0.24 -0.04 2.99 2.81 1j0gA2 LYS 10 HE3 -0.03 -0.03 -0.15 -0.04 2.99 2.73 1j0gA2 VAL 11 H -0.25 0.46 0.25 -0.55 8.24 8.15 1j0gA2 VAL 11 HA -0.43 0.12 0.73 -0.75 4.13 3.79 1j0gA2 VAL 11 HB -1.91 0.09 -0.08 -0.04 2.12 0.18 1j0gA2 VAL 11 HG13 -0.88 0.00 -0.12 -0.04 0.97 -0.07 1j0gA2 VAL 11 HG23 -0.43 -0.05 -0.12 -0.04 0.95 0.31 1j0gA2 SER 12 H -0.30 0.16 0.15 -0.55 8.46 7.93 1j0gA2 SER 12 HA -0.32 0.42 1.02 -0.75 4.49 4.85 1j0gA2 SER 12 HB2 -0.06 0.08 0.04 -0.04 3.95 3.97 1j0gA2 SER 12 HB3 -0.11 -0.05 0.02 -0.04 3.93 3.76 1j0gA2 PHE 13 H 0.09 0.27 0.21 -0.55 8.34 8.36 1j0gA2 PHE 13 HA 0.14 0.17 1.06 -0.75 4.62 5.24 1j0gA2 PHE 13 HB2 -0.05 -0.05 0.13 -0.04 3.15 3.14 1j0gA2 PHE 13 HB3 0.08 0.10 0.01 -0.04 3.06 3.21 1j0gA2 PHE 13 HD2 0.01 0.04 -0.09 -0.04 7.28 7.20 1j0gA2 PHE 13 HE2 -0.18 -0.05 -0.13 -0.04 7.38 6.98 1j0gA2 PHE 13 HZ -0.33 -0.07 -0.20 -0.04 7.32 6.67 1j0gA2 LYS 14 H 0.18 0.26 0.04 -0.55 8.42 8.35 1j0gA2 LYS 14 HA 0.18 0.24 0.94 -0.75 4.32 4.91 1j0gA2 LYS 14 HB2 0.09 -0.06 -0.03 -0.04 1.87 1.83 1j0gA2 LYS 14 HB3 0.09 -0.05 0.09 -0.04 1.79 1.89 1j0gA2 LYS 14 HG2 0.11 0.05 -0.13 -0.04 1.46 1.46 1j0gA2 LYS 14 HG3 0.17 0.01 -0.06 -0.04 1.46 1.53 1j0gA2 LYS 14 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.58 1j0gA2 LYS 14 HD3 -0.04 0.02 -0.06 -0.04 1.68 1.56 1j0gA2 LYS 14 HE2 -0.08 -0.00 -0.05 -0.04 2.99 2.81 1j0gA2 LYS 14 HE3 -0.04 0.02 -0.09 -0.04 2.99 2.83 1j0gA2 ILE 15 H 0.21 0.34 0.26 -0.55 8.25 8.51 1j0gA2 ILE 15 HA 0.15 0.46 1.11 -0.75 4.18 5.15 1j0gA2 ILE 15 HB 0.24 -0.01 0.03 -0.04 1.89 2.10 1j0gA2 ILE 15 HG12 0.19 -0.02 -0.24 -0.04 1.49 1.39 1j0gA2 ILE 15 HG13 0.23 -0.04 -0.53 -0.04 1.21 0.83 1j0gA2 ILE 15 HG23 0.12 0.01 -0.19 -0.04 0.93 0.83 1j0gA2 ILE 15 HD13 0.13 -0.02 -0.15 -0.04 0.88 0.80 1j0gA2 THR 16 H 0.10 0.29 0.24 -0.55 8.28 8.35 1j0gA2 THR 16 HA 0.21 0.41 1.06 -0.75 4.39 5.32 1j0gA2 THR 16 HB 0.07 -0.07 0.07 -0.04 4.32 4.36 1j0gA2 THR 16 HG23 0.08 0.05 -0.30 -0.04 1.22 1.01 1j0gA2 LEU 17 H -0.09 0.32 0.11 -0.55 8.37 8.15 1j0gA2 LEU 17 HA -0.37 -0.01 0.44 -0.75 4.35 3.65 1j0gA2 LEU 17 HB2 -1.87 0.01 0.08 -0.04 1.64 -0.18 1j0gA2 LEU 17 HB3 -0.56 0.04 0.18 -0.04 1.64 1.26 1j0gA2 LEU 17 HG -0.20 -0.13 -0.29 -0.04 1.64 0.98 1j0gA2 LEU 17 HD13 -0.28 0.03 -0.10 -0.04 0.93 0.53 1j0gA2 LEU 17 HD23 -0.11 0.00 0.01 -0.04 0.89 0.75 1j0gA2 THR 18 H -0.12 0.31 0.33 -0.55 8.28 8.26 1j0gA2 THR 18 HA -0.04 0.09 0.92 -0.75 4.39 4.61 1j0gA2 THR 18 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1j0gA2 THR 18 HG23 -0.01 0.00 0.01 -0.04 1.22 1.17 1j0gA2 SER 19 H -0.03 0.24 0.05 -0.55 8.46 8.17 1j0gA2 SER 19 HA -0.02 0.08 0.45 -0.75 4.49 4.24 1j0gA2 SER 19 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 1j0gA2 SER 19 HB3 -0.05 0.21 0.15 -0.04 3.93 4.20 1j0gA2 ASP 20 H -0.02 0.12 0.11 -0.55 8.40 8.06 1j0gA2 ASP 20 HA -0.00 0.16 0.46 -0.75 4.63 4.49 1j0gA2 ASP 20 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 1j0gA2 ASP 20 HB3 0.01 -0.08 -0.06 -0.04 2.70 2.54 1j0gA2 PRO 21 HA 0.01 0.14 0.48 -0.51 4.44 4.55 1j0gA2 PRO 21 HB2 0.01 0.02 0.25 -0.04 2.28 2.52 1j0gA2 PRO 21 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1j0gA2 PRO 21 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1j0gA2 PRO 21 HG3 0.01 0.04 0.11 -0.04 2.03 2.14 1j0gA2 PRO 21 HD2 0.01 0.08 0.13 -0.04 3.68 3.86 1j0gA2 PRO 21 HD3 0.00 0.15 0.24 -0.04 3.65 4.00 1j0gA2 ARG 22 H 0.02 0.52 -0.24 -0.55 8.46 8.20 1j0gA2 ARG 22 HA 0.03 0.17 0.73 -0.75 4.34 4.52 1j0gA2 ARG 22 HB2 0.04 -0.09 -0.10 -0.04 1.90 1.71 1j0gA2 ARG 22 HB3 0.05 0.01 -0.14 -0.04 1.80 1.68 1j0gA2 ARG 22 HG2 0.03 0.32 -0.10 -0.04 1.67 1.88 1j0gA2 ARG 22 HG3 0.03 -0.06 -0.20 -0.04 1.67 1.40 1j0gA2 ARG 22 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1j0gA2 ARG 22 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 1j0gA2 LEU 23 H 0.03 0.07 0.13 -0.55 8.37 8.05 1j0gA2 LEU 23 HA 0.03 0.38 0.44 -0.75 4.35 4.44 1j0gA2 LEU 23 HB2 0.04 0.12 -0.27 -0.04 1.64 1.49 1j0gA2 LEU 23 HB3 0.05 -0.04 0.16 -0.04 1.64 1.77 1j0gA2 LEU 23 HG 0.00 0.12 0.10 -0.04 1.64 1.82 1j0gA2 LEU 23 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 1j0gA2 LEU 23 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1j0gA2 PRO 24 HA 0.18 0.12 0.50 -0.51 4.44 4.73 1j0gA2 PRO 24 HB2 0.19 0.08 -0.02 -0.04 2.28 2.49 1j0gA2 PRO 24 HB3 0.11 0.02 0.05 -0.04 2.02 2.16 1j0gA2 PRO 24 HG2 0.31 0.03 0.05 -0.04 2.03 2.38 1j0gA2 PRO 24 HG3 0.13 0.02 0.03 -0.04 2.03 2.17 1j0gA2 PRO 24 HD2 0.04 0.21 0.26 -0.04 3.68 4.15 1j0gA2 PRO 24 HD3 0.06 -0.12 0.16 -0.04 3.65 3.71 1j0gA2 TYR 25 H 0.15 0.16 0.23 -0.55 8.29 8.28 1j0gA2 TYR 25 HA 0.20 0.37 1.11 -0.75 4.56 5.49 1j0gA2 TYR 25 HB2 0.08 0.01 0.00 -0.04 3.06 3.12 1j0gA2 TYR 25 HB3 0.08 0.05 -0.08 -0.04 2.98 2.98 1j0gA2 TYR 25 HD2 0.04 0.01 -0.11 -0.04 7.15 7.05 1j0gA2 TYR 25 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 1j0gA2 LYS 26 H 0.20 0.42 0.30 -0.55 8.42 8.78 1j0gA2 LYS 26 HA -0.27 0.11 0.77 -0.75 4.32 4.19 1j0gA2 LYS 26 HB2 -0.21 0.02 0.00 -0.04 1.87 1.64 1j0gA2 LYS 26 HB3 -0.35 0.08 -0.22 -0.04 1.79 1.26 1j0gA2 LYS 26 HG2 -0.54 0.04 -0.08 -0.04 1.46 0.84 1j0gA2 LYS 26 HG3 0.03 -0.01 0.15 -0.04 1.46 1.59 1j0gA2 LYS 26 HD2 -0.01 -0.06 -0.18 -0.04 1.69 1.40 1j0gA2 LYS 26 HD3 -0.11 0.05 -0.31 -0.04 1.68 1.27 1j0gA2 LYS 26 HE2 -0.07 0.06 -0.11 -0.04 2.99 2.84 1j0gA2 LYS 26 HE3 -0.09 0.04 -0.02 -0.04 2.99 2.87 1j0gA2 VAL 27 H -0.04 0.19 0.11 -0.55 8.24 7.95 1j0gA2 VAL 27 HA 0.08 0.21 0.92 -0.75 4.13 4.59 1j0gA2 VAL 27 HB 0.03 0.00 0.17 -0.04 2.12 2.28 1j0gA2 VAL 27 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 1j0gA2 VAL 27 HG23 0.20 -0.00 -0.08 -0.04 0.95 1.02 1j0gA2 LEU 28 H 0.06 0.35 0.25 -0.55 8.37 8.48 1j0gA2 LEU 28 HA -0.14 0.21 0.74 -0.75 4.35 4.41 1j0gA2 LEU 28 HB2 -0.12 0.05 0.00 -0.04 1.64 1.53 1j0gA2 LEU 28 HB3 0.07 -0.07 0.09 -0.04 1.64 1.70 1j0gA2 LEU 28 HG -0.44 -0.05 -0.05 -0.04 1.64 1.06 1j0gA2 LEU 28 HD13 -1.03 0.05 -0.02 -0.04 0.93 -0.12 1j0gA2 LEU 28 HD23 -0.58 -0.01 -0.07 -0.04 0.89 0.19 1j0gA2 SER 29 H -0.22 0.28 0.13 -0.55 8.46 8.10 1j0gA2 SER 29 HA -0.09 0.22 0.79 -0.75 4.49 4.66 1j0gA2 SER 29 HB2 -0.07 0.03 -0.17 -0.04 3.95 3.71 1j0gA2 SER 29 HB3 -0.07 0.01 -0.04 -0.04 3.93 3.79 1j0gA2 VAL 30 H -0.04 0.42 0.24 -0.55 8.24 8.31 1j0gA2 VAL 30 HA -0.04 0.22 0.67 -0.75 4.13 4.22 1j0gA2 VAL 30 HB -0.03 0.06 0.05 -0.04 2.12 2.16 1j0gA2 VAL 30 HG13 -0.21 0.04 -0.35 -0.04 0.97 0.41 1j0gA2 VAL 30 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.69 1j0gA2 PRO 31 HA -0.05 0.21 0.76 -0.51 4.44 4.85 1j0gA2 PRO 31 HB2 -0.01 -0.08 0.09 -0.04 2.28 2.23 1j0gA2 PRO 31 HB3 -0.02 0.18 0.16 -0.04 2.02 2.30 1j0gA2 PRO 31 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 1j0gA2 PRO 31 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 1j0gA2 PRO 31 HD2 -0.00 0.10 0.18 -0.04 3.68 3.92 1j0gA2 PRO 31 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 1j0gA2 GLU 32 H -0.07 0.29 0.16 -0.55 8.60 8.43 1j0gA2 GLU 32 HA -0.02 -0.02 0.32 -0.75 4.29 3.81 1j0gA2 GLU 32 HB2 0.02 -0.12 -0.02 -0.04 2.09 1.93 1j0gA2 GLU 32 HB3 -0.10 0.10 0.05 -0.04 1.99 2.00 1j0gA2 GLU 32 HG2 -0.03 0.15 0.06 -0.04 2.34 2.47 1j0gA2 GLU 32 HG3 0.00 -0.03 0.00 -0.04 2.34 2.27 1j0gA2 SER 33 H 0.00 0.13 -0.32 -0.55 8.46 7.73 1j0gA2 SER 33 HA 0.03 -0.02 0.29 -0.75 4.49 4.02 1j0gA2 SER 33 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 1j0gA2 SER 33 HB3 0.01 -0.00 0.08 -0.04 3.93 3.97 1j0gA2 THR 34 H 0.01 0.88 -0.52 -0.55 8.28 8.10 1j0gA2 THR 34 HA 0.02 0.11 0.62 -0.75 4.39 4.40 1j0gA2 THR 34 HB 0.00 0.10 0.03 -0.04 4.32 4.41 1j0gA2 THR 34 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 1j0gA2 PRO 35 HA 0.09 0.07 0.60 -0.51 4.44 4.69 1j0gA2 PRO 35 HB2 0.06 -0.11 0.06 -0.04 2.28 2.25 1j0gA2 PRO 35 HB3 0.05 0.17 0.05 -0.04 2.02 2.26 1j0gA2 PRO 35 HG2 0.03 -0.00 0.11 -0.04 2.03 2.13 1j0gA2 PRO 35 HG3 0.03 0.13 0.10 -0.04 2.03 2.24 1j0gA2 PRO 35 HD2 0.02 0.07 0.22 -0.04 3.68 3.96 1j0gA2 PRO 35 HD3 0.03 0.24 0.29 -0.04 3.65 4.17 1j0gA2 PHE 36 H 0.23 0.30 0.19 -0.55 8.34 8.51 1j0gA2 PHE 36 HA -0.11 0.07 0.35 -0.75 4.62 4.18 1j0gA2 PHE 36 HB2 0.06 0.03 0.16 -0.04 3.15 3.36 1j0gA2 PHE 36 HB3 -0.01 0.05 -0.07 -0.04 3.06 3.00 1j0gA2 PHE 36 HD2 0.09 -0.04 -0.01 -0.04 7.28 7.28 1j0gA2 PHE 36 HE2 0.29 0.03 -0.08 -0.04 7.38 7.58 1j0gA2 PHE 36 HZ 0.22 0.13 -0.10 -0.04 7.32 7.53 1j0gA2 THR 37 H 0.12 0.09 -0.60 -0.55 8.28 7.33 1j0gA2 THR 37 HA 0.09 0.06 0.35 -0.75 4.39 4.14 1j0gA2 THR 37 HB 0.06 0.01 0.08 -0.04 4.32 4.43 1j0gA2 THR 37 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 1j0gA2 ALA 38 H -0.01 0.79 -0.28 -0.55 8.40 8.36 1j0gA2 ALA 38 HA 0.01 0.11 0.52 -0.75 4.34 4.23 1j0gA2 ALA 38 HB3 0.00 0.03 0.04 -0.04 1.41 1.45 1j0gA2 VAL 39 H -0.22 0.25 -0.24 -0.55 8.24 7.48 1j0gA2 VAL 39 HA -0.28 0.05 0.35 -0.75 4.13 3.49 1j0gA2 VAL 39 HB -0.77 0.17 0.19 -0.04 2.12 1.67 1j0gA2 VAL 39 HG13 -1.01 -0.01 -0.11 -0.04 0.97 -0.19 1j0gA2 VAL 39 HG23 -1.30 -0.03 -0.02 -0.04 0.95 -0.44 1j0gA2 LEU 40 H -0.04 0.34 -0.10 -0.55 8.37 8.03 1j0gA2 LEU 40 HA 0.04 0.01 0.22 -0.75 4.35 3.87 1j0gA2 LEU 40 HB2 0.05 -0.02 -0.10 -0.04 1.64 1.53 1j0gA2 LEU 40 HB3 0.08 -0.01 0.03 -0.04 1.64 1.70 1j0gA2 LEU 40 HG 0.03 0.11 0.00 -0.04 1.64 1.75 1j0gA2 LEU 40 HD13 0.03 0.01 -0.41 -0.04 0.93 0.51 1j0gA2 LEU 40 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1j0gA2 LYS 41 H 0.02 0.25 -0.52 -0.55 8.42 7.61 1j0gA2 LYS 41 HA 0.02 -0.00 0.40 -0.75 4.32 3.99 1j0gA2 LYS 41 HB2 0.02 0.07 0.18 -0.04 1.87 2.10 1j0gA2 LYS 41 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1j0gA2 LYS 41 HG2 0.00 0.02 0.10 -0.04 1.46 1.55 1j0gA2 LYS 41 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1j0gA2 LYS 41 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1j0gA2 LYS 41 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 1j0gA2 LYS 41 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1j0gA2 LYS 41 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 1j0gA2 PHE 42 H 0.12 0.61 -0.07 -0.55 8.34 8.45 1j0gA2 PHE 42 HA -0.04 0.02 0.47 -0.75 4.62 4.32 1j0gA2 PHE 42 HB2 -0.10 0.11 0.14 -0.04 3.15 3.27 1j0gA2 PHE 42 HB3 -0.11 -0.03 0.18 -0.04 3.06 3.05 1j0gA2 PHE 42 HD2 -0.07 -0.04 -0.22 -0.04 7.28 6.92 1j0gA2 PHE 42 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.29 1j0gA2 PHE 42 HZ -0.04 0.09 0.03 -0.04 7.32 7.36 1j0gA2 ALA 43 H 0.13 0.95 0.06 -0.55 8.40 8.99 1j0gA2 ALA 43 HA 0.13 -0.00 0.28 -0.75 4.34 3.99 1j0gA2 ALA 43 HB3 0.16 0.01 -0.07 -0.04 1.41 1.47 1j0gA2 ALA 44 H 0.11 0.47 -0.62 -0.55 8.40 7.81 1j0gA2 ALA 44 HA 0.17 -0.03 0.27 -0.75 4.34 4.01 1j0gA2 ALA 44 HB3 0.05 0.08 -0.17 -0.04 1.41 1.32 1j0gA2 GLU 45 H 0.01 0.43 -0.03 -0.55 8.60 8.46 1j0gA2 GLU 45 HA -0.02 0.01 0.39 -0.75 4.29 3.91 1j0gA2 GLU 45 HB2 -0.21 0.12 0.20 -0.04 2.09 2.16 1j0gA2 GLU 45 HB3 -0.16 -0.05 0.09 -0.04 1.99 1.83 1j0gA2 GLU 45 HG2 -0.06 -0.03 0.06 -0.04 2.34 2.27 1j0gA2 GLU 45 HG3 -0.11 0.07 0.09 -0.04 2.34 2.35 1j0gA2 GLU 46 H 0.05 0.26 -0.86 -0.55 8.60 7.50 1j0gA2 GLU 46 HA -0.06 0.09 0.65 -0.75 4.29 4.22 1j0gA2 GLU 46 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1j0gA2 GLU 46 HB3 -0.42 -0.03 -0.06 -0.04 1.99 1.44 1j0gA2 GLU 46 HG2 0.03 0.03 -0.01 -0.04 2.34 2.34 1j0gA2 GLU 46 HG3 0.09 -0.06 -0.09 -0.04 2.34 2.23 1j0gA2 PHE 47 H 0.13 0.49 0.02 -0.55 8.34 8.42 1j0gA2 PHE 47 HA 0.00 0.11 0.67 -0.75 4.62 4.65 1j0gA2 PHE 47 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 1j0gA2 PHE 47 HB3 0.01 -0.05 0.13 -0.04 3.06 3.11 1j0gA2 PHE 47 HD2 0.02 0.07 -0.07 -0.04 7.28 7.26 1j0gA2 PHE 47 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.21 1j0gA2 PHE 47 HZ 0.04 0.09 -0.09 -0.04 7.32 7.32 1j0gA2 LYS 48 H 0.03 0.18 -0.84 -0.55 8.42 7.24 1j0gA2 LYS 48 HA 0.02 0.02 0.22 -0.75 4.32 3.83 1j0gA2 LYS 48 HB2 0.03 -0.01 -0.22 -0.04 1.87 1.63 1j0gA2 LYS 48 HB3 0.04 -0.00 0.15 -0.04 1.79 1.93 1j0gA2 LYS 48 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1j0gA2 LYS 48 HG3 0.00 0.02 0.03 -0.04 1.46 1.48 1j0gA2 LYS 48 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1j0gA2 LYS 48 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.58 1j0gA2 LYS 48 HE2 -0.02 -0.07 0.02 -0.04 2.99 2.88 1j0gA2 LYS 48 HE3 -0.02 0.08 0.03 -0.04 2.99 3.05 1j0gA2 VAL 49 H 0.07 0.68 -0.20 -0.55 8.24 8.24 1j0gA2 VAL 49 HA 0.03 0.17 0.84 -0.75 4.13 4.42 1j0gA2 VAL 49 HB 0.03 -0.02 0.02 -0.04 2.12 2.11 1j0gA2 VAL 49 HG13 0.07 0.04 -0.20 -0.04 0.97 0.83 1j0gA2 VAL 49 HG23 0.11 -0.02 -0.14 -0.04 0.95 0.86 1j0gA2 PRO 50 HA 0.00 0.11 0.51 -0.51 4.44 4.56 1j0gA2 PRO 50 HB2 0.00 -0.12 -0.00 -0.04 2.28 2.12 1j0gA2 PRO 50 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 1j0gA2 PRO 50 HG2 0.00 -0.04 0.10 -0.04 2.03 2.06 1j0gA2 PRO 50 HG3 0.00 0.09 0.07 -0.04 2.03 2.16 1j0gA2 PRO 50 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 1j0gA2 PRO 50 HD3 0.01 0.23 0.20 -0.04 3.65 4.05 1j0gA2 ALA 51 H 0.00 0.19 0.09 -0.55 8.40 8.14 1j0gA2 ALA 51 HA 0.02 0.16 0.52 -0.75 4.34 4.28 1j0gA2 ALA 51 HB3 0.00 0.04 0.19 -0.04 1.41 1.60 1j0gA2 ALA 52 H 0.01 0.25 -0.67 -0.55 8.40 7.43 1j0gA2 ALA 52 HA 0.00 0.22 0.86 -0.75 4.34 4.67 1j0gA2 ALA 52 HB3 0.00 0.00 -0.08 -0.04 1.41 1.29 1j0gA2 THR 53 H 0.00 0.11 0.03 -0.55 8.28 7.87 1j0gA2 THR 53 HA -0.00 0.19 0.74 -0.75 4.39 4.56 1j0gA2 THR 53 HB -0.00 0.08 0.15 -0.04 4.32 4.52 1j0gA2 THR 53 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 1j0gA2 SER 54 H 0.01 0.23 -0.65 -0.55 8.46 7.50 1j0gA2 SER 54 HA -0.01 0.24 0.98 -0.75 4.49 4.95 1j0gA2 SER 54 HB2 0.01 -0.00 -0.04 -0.04 3.95 3.87 1j0gA2 SER 54 HB3 0.01 0.10 -0.17 -0.04 3.93 3.83 1j0gA2 ALA 55 H -0.00 0.49 0.27 -0.55 8.40 8.61 1j0gA2 ALA 55 HA 0.01 0.03 0.55 -0.75 4.34 4.17 1j0gA2 ALA 55 HB3 -0.00 -0.02 -0.17 -0.04 1.41 1.17 1j0gA2 ILE 56 H 0.00 0.19 0.19 -0.55 8.25 8.09 1j0gA2 ILE 56 HA 0.02 0.28 1.12 -0.75 4.18 4.85 1j0gA2 ILE 56 HB 0.05 -0.06 0.04 -0.04 1.89 1.88 1j0gA2 ILE 56 HG12 0.07 0.07 -0.20 -0.04 1.49 1.39 1j0gA2 ILE 56 HG13 0.06 -0.09 -0.34 -0.04 1.21 0.80 1j0gA2 ILE 56 HG23 0.09 0.03 -0.18 -0.04 0.93 0.82 1j0gA2 ILE 56 HD13 0.17 -0.01 -0.14 -0.04 0.88 0.86 1j0gA2 ILE 57 H -0.00 0.63 0.33 -0.55 8.25 8.66 1j0gA2 ILE 57 HA -0.06 -0.02 0.76 -0.75 4.18 4.10 1j0gA2 ILE 57 HB -0.01 -0.25 0.03 -0.04 1.89 1.63 1j0gA2 ILE 57 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 1j0gA2 ILE 57 HG13 0.00 0.04 -0.05 -0.04 1.21 1.16 1j0gA2 ILE 57 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1j0gA2 ILE 57 HD13 -0.00 -0.05 -0.00 -0.04 0.88 0.78 1j0gA2 THR 58 H -0.00 -0.05 -0.00 -0.55 8.28 7.67 1j0gA2 THR 58 HA 0.03 0.32 0.78 -0.75 4.39 4.76 1j0gA2 THR 58 HB 0.05 0.03 0.15 -0.04 4.32 4.51 1j0gA2 THR 58 HG23 0.14 0.03 -0.15 -0.04 1.22 1.20 1j0gA2 ASN 59 H 0.03 0.27 0.10 -0.55 8.53 8.38 1j0gA2 ASN 59 HA 0.01 0.20 0.73 -0.75 4.76 4.95 1j0gA2 ASN 59 HB2 0.01 0.03 0.16 -0.04 2.88 3.04 1j0gA2 ASN 59 HB3 0.01 0.03 0.25 -0.04 2.79 3.03 1j0gA2 ASN 59 HD21 0.03 -0.01 0.07 -0.04 7.03 7.08 1j0gA2 ASN 59 HD22 0.03 0.10 -0.07 -0.04 7.74 7.77 1j0gA2 ASP 60 H 0.01 -0.04 -0.67 -0.55 8.40 7.16 1j0gA2 ASP 60 HA 0.01 0.24 0.66 -0.75 4.63 4.78 1j0gA2 ASP 60 HB2 0.01 -0.11 -0.16 -0.04 2.71 2.41 1j0gA2 ASP 60 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1j0gA2 GLY 61 H 0.01 0.16 -0.04 -0.55 8.43 8.01 1j0gA2 GLY 61 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 1j0gA2 GLY 61 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 1j0gA2 ILE 62 H 0.01 -0.19 -0.14 -0.55 8.25 7.38 1j0gA2 ILE 62 HA 0.00 0.32 0.88 -0.75 4.18 4.63 1j0gA2 ILE 62 HB 0.03 -0.12 0.06 -0.04 1.89 1.82 1j0gA2 ILE 62 HG12 0.01 0.35 -0.47 -0.04 1.49 1.33 1j0gA2 ILE 62 HG13 0.02 -0.33 -0.48 -0.04 1.21 0.37 1j0gA2 ILE 62 HG23 0.02 0.06 0.06 -0.04 0.93 1.03 1j0gA2 ILE 62 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1j0gA2 GLY 63 H 0.01 0.23 0.07 -0.55 8.43 8.19 1j0gA2 GLY 63 HA2 -0.05 0.13 0.71 -0.51 4.01 4.29 1j0gA2 GLY 63 HA3 -0.02 0.10 0.32 -0.51 4.01 3.89 1j0gA2 ILE 64 H -0.18 0.28 0.15 -0.55 8.25 7.95 1j0gA2 ILE 64 HA -0.61 0.05 0.43 -0.75 4.18 3.31 1j0gA2 ILE 64 HB -0.41 0.03 -0.03 -0.04 1.89 1.44 1j0gA2 ILE 64 HG12 -1.01 0.03 -0.15 -0.04 1.49 0.32 1j0gA2 ILE 64 HG13 -0.33 -0.11 -0.19 -0.04 1.21 0.54 1j0gA2 ILE 64 HG23 -0.90 -0.04 -0.14 -0.04 0.93 -0.18 1j0gA2 ILE 64 HD13 -0.41 0.02 -0.25 -0.04 0.88 0.20 1j0gA2 ASN 65 H 0.01 0.16 0.14 -0.55 8.53 8.28 1j0gA2 ASN 65 HA -0.02 0.32 0.99 -0.75 4.76 5.30 1j0gA2 ASN 65 HB2 0.06 0.08 0.08 -0.04 2.88 3.06 1j0gA2 ASN 65 HB3 0.07 -0.10 0.20 -0.04 2.79 2.92 1j0gA2 ASN 65 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 1j0gA2 ASN 65 HD22 0.02 0.02 -0.02 -0.04 7.74 7.73 1j0gA2 PRO 66 HA 0.07 0.08 0.48 -0.51 4.44 4.56 1j0gA2 PRO 66 HB2 0.06 0.02 0.20 -0.04 2.28 2.53 1j0gA2 PRO 66 HB3 0.10 -0.14 0.02 -0.04 2.02 1.96 1j0gA2 PRO 66 HG2 0.03 0.08 0.05 -0.04 2.03 2.15 1j0gA2 PRO 66 HG3 0.03 0.05 0.01 -0.04 2.03 2.08 1j0gA2 PRO 66 HD2 0.01 0.14 0.11 -0.04 3.68 3.90 1j0gA2 PRO 66 HD3 -0.03 0.35 0.02 -0.04 3.65 3.95 1j0gA2 ALA 67 H 0.05 0.61 -0.35 -0.55 8.40 8.17 1j0gA2 ALA 67 HA 0.04 0.15 0.61 -0.75 4.34 4.39 1j0gA2 ALA 67 HB3 0.04 0.02 0.01 -0.04 1.41 1.43 1j0gA2 GLN 68 H 0.08 0.11 0.05 -0.55 8.47 8.16 1j0gA2 GLN 68 HA 0.06 0.27 0.93 -0.75 4.36 4.86 1j0gA2 GLN 68 HB2 0.08 -0.07 0.05 -0.04 2.15 2.17 1j0gA2 GLN 68 HB3 0.05 0.06 -0.03 -0.04 2.02 2.06 1j0gA2 GLN 68 HG2 0.11 -0.05 -0.16 -0.04 2.40 2.25 1j0gA2 GLN 68 HG3 0.08 0.12 -0.19 -0.04 2.39 2.36 1j0gA2 GLN 68 HE21 0.11 0.01 0.13 -0.04 6.97 7.18 1j0gA2 GLN 68 HE22 0.08 -0.01 0.12 -0.04 7.69 7.84 1j0gA2 THR 69 H 0.08 0.14 0.07 -0.55 8.28 8.01 1j0gA2 THR 69 HA 0.09 0.17 0.24 -0.75 4.39 4.13 1j0gA2 THR 69 HB 0.07 0.27 -0.22 -0.04 4.32 4.40 1j0gA2 THR 69 HG23 0.05 0.02 0.01 -0.04 1.22 1.27 1j0gA2 ALA 70 H 0.12 1.09 0.40 -0.55 8.40 9.46 1j0gA2 ALA 70 HA 0.48 -0.08 0.51 -0.75 4.34 4.50 1j0gA2 ALA 70 HB3 0.14 0.06 0.00 -0.04 1.41 1.57 1j0gA2 GLY 71 H 0.08 0.23 -0.11 -0.55 8.43 8.08 1j0gA2 GLY 71 HA2 -0.28 0.10 0.30 -0.51 4.01 3.62 1j0gA2 GLY 71 HA3 0.03 0.04 0.21 -0.51 4.01 3.78 1j0gA2 ASN 72 H 0.21 0.44 -0.71 -0.55 8.53 7.93 1j0gA2 ASN 72 HA 0.17 0.16 0.68 -0.75 4.76 5.03 1j0gA2 ASN 72 HB2 0.12 0.07 -0.04 -0.04 2.88 2.99 1j0gA2 ASN 72 HB3 0.09 -0.00 0.01 -0.04 2.79 2.85 1j0gA2 ASN 72 HD21 0.06 -0.09 0.03 -0.04 7.03 7.00 1j0gA2 ASN 72 HD22 0.06 0.05 -0.02 -0.04 7.74 7.78 1j0gA2 VAL 73 H 0.35 0.35 -0.12 -0.55 8.24 8.27 1j0gA2 VAL 73 HA 0.20 0.15 0.77 -0.75 4.13 4.49 1j0gA2 VAL 73 HB 0.44 -0.03 0.19 -0.04 2.12 2.69 1j0gA2 VAL 73 HG13 -0.47 -0.02 -0.16 -0.04 0.97 0.29 1j0gA2 VAL 73 HG23 0.16 0.03 -0.13 -0.04 0.95 0.97 1j0gA2 PHE 74 H 0.77 1.07 0.24 -0.55 8.34 9.87 1j0gA2 PHE 74 HA 0.30 0.22 0.43 -0.75 4.62 4.82 1j0gA2 PHE 74 HB2 0.53 0.09 -0.05 -0.04 3.15 3.67 1j0gA2 PHE 74 HB3 0.72 0.02 0.01 -0.04 3.06 3.77 1j0gA2 PHE 74 HD2 -0.00 0.02 -0.11 -0.04 7.28 7.14 1j0gA2 PHE 74 HE2 -0.05 0.06 0.04 -0.04 7.38 7.39 1j0gA2 PHE 74 HZ -0.04 0.01 0.01 -0.04 7.32 7.25 1j0gA2 LEU 75 H 0.23 0.02 -0.88 -0.55 8.37 7.20 1j0gA2 LEU 75 HA -0.59 0.14 0.65 -0.75 4.35 3.80 1j0gA2 LEU 75 HB2 0.02 0.21 0.07 -0.04 1.64 1.91 1j0gA2 LEU 75 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 1j0gA2 LEU 75 HG -0.14 0.01 -0.03 -0.04 1.64 1.44 1j0gA2 LEU 75 HD13 -0.11 -0.02 0.00 -0.04 0.93 0.77 1j0gA2 LEU 75 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1j0gA2 LYS 76 H 0.00 0.18 -0.25 -0.55 8.42 7.80 1j0gA2 LYS 76 HA -0.12 0.09 0.48 -0.75 4.32 4.02 1j0gA2 LYS 76 HB2 -0.19 -0.04 0.11 -0.04 1.87 1.72 1j0gA2 LYS 76 HB3 -0.07 0.04 0.16 -0.04 1.79 1.88 1j0gA2 LYS 76 HG2 0.01 0.18 0.34 -0.04 1.46 1.95 1j0gA2 LYS 76 HG3 -0.39 0.11 -0.02 -0.04 1.46 1.12 1j0gA2 LYS 76 HD2 -0.05 -0.08 0.07 -0.04 1.69 1.59 1j0gA2 LYS 76 HD3 -0.64 -0.02 -0.04 -0.04 1.68 0.94 1j0gA2 LYS 76 HE2 -0.05 0.06 0.07 -0.04 2.99 3.02 1j0gA2 LYS 76 HE3 -0.03 -0.05 0.04 -0.04 2.99 2.91 1j0gA2 HIS 77 H 0.02 0.29 -0.27 -0.55 8.41 7.89 1j0gA2 HIS 77 HA -0.05 0.13 0.83 -0.75 4.63 4.77 1j0gA2 HIS 77 HB2 -0.13 0.13 0.07 -0.04 3.26 3.29 1j0gA2 HIS 77 HB3 -0.09 -0.07 -0.10 -0.04 3.20 2.91 1j0gA2 HIS 77 HD2 -0.13 0.07 0.12 -0.04 6.97 6.97 1j0gA2 HIS 77 HE1 -0.06 0.08 -0.03 -0.04 7.75 7.70 1j0gA2 GLY 78 H 0.05 -0.07 -0.23 -0.55 8.43 7.63 1j0gA2 GLY 78 HA2 -0.14 0.12 0.35 -0.51 4.01 3.83 1j0gA2 GLY 78 HA3 -0.00 0.13 0.82 -0.51 4.01 4.46 1j0gA2 SER 79 H 0.01 0.08 0.21 -0.55 8.46 8.23 1j0gA2 SER 79 HA 0.36 0.14 0.80 -0.75 4.49 5.04 1j0gA2 SER 79 HB2 0.19 0.24 0.24 -0.04 3.95 4.58 1j0gA2 SER 79 HB3 0.06 -0.03 0.21 -0.04 3.93 4.13 1j0gA2 GLU 80 H 0.07 0.01 0.09 -0.55 8.60 8.23 1j0gA2 GLU 80 HA 0.11 0.45 0.81 -0.75 4.29 4.92 1j0gA2 GLU 80 HB2 0.04 -0.05 0.21 -0.04 2.09 2.25 1j0gA2 GLU 80 HB3 0.05 0.05 0.05 -0.04 1.99 2.09 1j0gA2 GLU 80 HG2 0.05 0.10 0.05 -0.04 2.34 2.50 1j0gA2 GLU 80 HG3 0.04 -0.12 0.06 -0.04 2.34 2.28 1j0gA2 LEU 81 H 0.14 0.51 0.28 -0.55 8.37 8.75 1j0gA2 LEU 81 HA 0.07 0.12 0.72 -0.75 4.35 4.51 1j0gA2 LEU 81 HB2 0.16 -0.09 -0.16 -0.04 1.64 1.51 1j0gA2 LEU 81 HB3 0.06 0.28 0.10 -0.04 1.64 2.04 1j0gA2 LEU 81 HG 0.19 -0.17 -1.29 -0.04 1.64 0.33 1j0gA2 LEU 81 HD13 0.31 -0.01 -0.21 -0.04 0.93 0.97 1j0gA2 LEU 81 HD23 0.06 -0.04 -0.35 -0.04 0.89 0.53 1j0gA2 ARG 82 H 0.04 0.37 0.17 -0.55 8.46 8.48 1j0gA2 ARG 82 HA 0.04 0.13 1.10 -0.75 4.34 4.85 1j0gA2 ARG 82 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 1j0gA2 ARG 82 HB3 0.00 0.10 -0.00 -0.04 1.80 1.86 1j0gA2 ARG 82 HG2 0.02 0.11 -0.03 -0.04 1.67 1.73 1j0gA2 ARG 82 HG3 0.04 -0.09 -0.44 -0.04 1.67 1.14 1j0gA2 ARG 82 HD2 0.02 0.00 -0.09 -0.04 3.22 3.12 1j0gA2 ARG 82 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 1j0gA2 ILE 83 H -0.01 0.19 0.10 -0.55 8.25 7.98 1j0gA2 ILE 83 HA 0.01 0.19 1.07 -0.75 4.18 4.69 1j0gA2 ILE 83 HB 0.03 -0.08 -0.06 -0.04 1.89 1.73 1j0gA2 ILE 83 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.34 1j0gA2 ILE 83 HG13 0.02 0.03 -0.23 -0.04 1.21 0.99 1j0gA2 ILE 83 HG23 -0.18 0.01 -0.03 -0.04 0.93 0.68 1j0gA2 ILE 83 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.72 1j0gA2 ILE 84 H -0.01 0.74 0.39 -0.55 8.25 8.82 1j0gA2 ILE 84 HA -0.03 0.27 1.00 -0.75 4.18 4.66 1j0gA2 ILE 84 HB -0.02 0.09 0.05 -0.04 1.89 1.98 1j0gA2 ILE 84 HG12 -0.01 -0.04 -0.14 -0.04 1.49 1.25 1j0gA2 ILE 84 HG13 -0.01 -0.04 -0.14 -0.04 1.21 0.98 1j0gA2 ILE 84 HG23 -0.01 0.02 -0.26 -0.04 0.93 0.63 1j0gA2 ILE 84 HD13 -0.01 0.01 -0.37 -0.04 0.88 0.47 1j0gA2 PRO 85 HA -0.01 0.16 0.67 -0.51 4.44 4.75 1j0gA2 PRO 85 HB2 -0.01 0.09 0.06 -0.04 2.28 2.38 1j0gA2 PRO 85 HB3 -0.02 0.03 0.17 -0.04 2.02 2.16 1j0gA2 PRO 85 HG2 -0.01 0.01 0.13 -0.04 2.03 2.11 1j0gA2 PRO 85 HG3 -0.02 0.03 0.14 -0.04 2.03 2.14 1j0gA2 PRO 85 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 1j0gA2 PRO 85 HD3 -0.03 0.22 0.30 -0.04 3.65 4.09 1j0gA2 ARG 86 H -0.01 0.08 -0.44 -0.55 8.46 7.54 1j0gA2 ARG 86 HA -0.00 -0.03 0.14 -0.75 4.34 3.69 1j0gA2 ARG 86 HB2 -0.00 -0.06 0.01 -0.04 1.90 1.81 1j0gA2 ARG 86 HB3 -0.00 -0.05 -0.16 -0.04 1.80 1.55 1j0gA2 ARG 86 HG2 -0.00 0.12 -0.17 -0.04 1.67 1.58 1j0gA2 ARG 86 HG3 0.00 0.19 0.08 -0.04 1.67 1.90 1j0gA2 ARG 86 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 1j0gA2 ARG 86 HD3 -0.00 -0.21 0.07 -0.04 3.22 3.05 1j0gA2 ASP 87 H -0.00 -0.02 0.13 -0.55 8.40 7.96 1j0gA2 ASP 87 HA -0.00 0.27 0.65 -0.75 4.63 4.80 1j0gA2 ASP 87 HB2 -0.00 -0.14 0.15 -0.04 2.71 2.68 1j0gA2 ASP 87 HB3 -0.00 -0.02 -0.03 -0.04 2.70 2.61 1j0gA2 ARG 88 H -0.00 -0.00 0.06 -0.55 8.46 7.97 1j0gA2 ARG 88 HA -0.00 -0.05 0.29 -0.75 4.34 3.83 1j0gA2 ARG 88 HB2 -0.00 0.20 -0.18 -0.04 1.90 1.88 1j0gA2 ARG 88 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.83 1j0gA2 ARG 88 HG2 -0.00 -0.11 -0.05 -0.04 1.67 1.46 1j0gA2 ARG 88 HG3 -0.00 0.07 -0.18 -0.04 1.67 1.52 1j0gA2 ARG 88 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1j0gA2 ARG 88 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1j0gA2 VAL 89 H -0.00 -0.07 -0.04 -0.55 8.24 7.58 1j0gA2 VAL 89 HA -0.00 0.28 0.94 -0.75 4.13 4.59 1j0gA2 VAL 89 HB -0.00 0.12 -0.15 -0.04 2.12 2.04 1j0gA2 VAL 89 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.89 1j0gA2 VAL 89 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 1j0gA2 GLY 90 H -0.00 0.11 0.14 -0.55 8.43 8.13 1j0gA2 GLY 90 HA2 -0.00 0.06 0.46 -0.51 4.01 4.02 1j0gA2 GLY 90 HA3 -0.00 0.09 0.25 -0.51 4.01 3.85 1j0gA2 SER 91 H 0.00 0.06 0.11 -0.55 8.46 8.08 1j0gA2 SER 91 HA 0.00 0.26 0.97 -0.75 4.49 4.97 1j0gA2 SER 91 HB2 0.00 -0.04 0.11 -0.04 3.95 3.99 1j0gA2 SER 91 HB3 0.00 0.06 -0.03 -0.04 3.93 3.92 1j0gA2 CYS 92 H 0.00 0.04 0.06 -0.55 8.50 8.06 1j0gA2 CYS 92 HA 0.00 0.20 0.37 -0.75 4.58 4.40 1j0gA2 CYS 92 HB2 0.00 -0.03 0.11 -0.04 2.97 3.00 1j0gA2 CYS 92 HB3 0.00 0.05 0.07 -0.04 2.97 3.04