============================================================================= 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 -4.641 -5.175 1.101 -99.200 -91.000 TYR 25 0.840 -11.900 6.887 -0.582 -99.200 -91.000 PHE 36 1.000 0.269 -4.483 2.234 -99.200 -91.000 PHE 42 1.000 -5.657 -5.519 -7.903 -99.200 -91.000 PHE 47 1.000 -4.710 5.207 -5.794 -99.200 -91.000 PHE 74 1.000 -5.301 -7.238 6.552 -99.200 -91.000 HIS 77 0.900 4.634 -3.808 8.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0gA11 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.66 1j0gA11 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 1j0gA11 SER 2 H 0.02 0.24 0.14 -0.55 8.46 8.31 1j0gA11 SER 2 HA 0.00 0.13 0.67 -0.75 4.49 4.53 1j0gA11 SER 2 HB2 -0.01 -0.04 -0.04 -0.04 3.95 3.82 1j0gA11 SER 2 HB3 -0.00 -0.04 0.00 -0.04 3.93 3.85 1j0gA11 GLU 3 H 0.01 0.31 0.20 -0.55 8.60 8.57 1j0gA11 GLU 3 HA 0.03 0.12 0.62 -0.75 4.29 4.30 1j0gA11 GLU 3 HB2 0.02 0.06 -0.02 -0.04 2.09 2.11 1j0gA11 GLU 3 HB3 0.04 0.11 -0.00 -0.04 1.99 2.09 1j0gA11 GLU 3 HG2 0.01 -0.06 -0.30 -0.04 2.34 1.95 1j0gA11 GLU 3 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 1j0gA11 GLY 4 H 0.02 0.24 0.13 -0.55 8.43 8.28 1j0gA11 GLY 4 HA2 0.00 0.11 0.95 -0.51 4.01 4.57 1j0gA11 GLY 4 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 1j0gA11 ALA 5 H 0.00 0.11 0.06 -0.55 8.40 8.02 1j0gA11 ALA 5 HA 0.00 0.01 0.33 -0.75 4.34 3.93 1j0gA11 ALA 5 HB3 0.00 0.05 -0.13 -0.04 1.41 1.29 1j0gA11 ALA 6 H -0.00 0.13 0.10 -0.55 8.40 8.08 1j0gA11 ALA 6 HA -0.00 0.16 0.82 -0.75 4.34 4.57 1j0gA11 ALA 6 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 1j0gA11 THR 7 H -0.01 0.16 0.08 -0.55 8.28 7.95 1j0gA11 THR 7 HA -0.00 0.07 0.54 -0.75 4.39 4.24 1j0gA11 THR 7 HB -0.01 -0.03 0.00 -0.04 4.32 4.24 1j0gA11 THR 7 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 1j0gA11 MET 8 H -0.01 0.09 0.14 -0.55 8.47 8.15 1j0gA11 MET 8 HA -0.01 0.13 0.54 -0.75 4.52 4.42 1j0gA11 MET 8 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.22 1j0gA11 MET 8 HB3 -0.01 -0.00 0.03 -0.04 2.03 2.01 1j0gA11 MET 8 HG2 -0.01 0.03 0.00 -0.04 2.63 2.62 1j0gA11 MET 8 HG3 -0.00 0.03 0.03 -0.04 2.56 2.58 1j0gA11 MET 8 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1j0gA11 SER 9 H -0.01 0.11 0.12 -0.55 8.46 8.14 1j0gA11 SER 9 HA -0.02 0.04 0.43 -0.75 4.49 4.19 1j0gA11 SER 9 HB2 -0.01 0.01 0.09 -0.04 3.95 3.99 1j0gA11 SER 9 HB3 -0.01 0.01 0.05 -0.04 3.93 3.95 1j0gA11 LYS 10 H -0.05 0.15 0.08 -0.55 8.42 8.04 1j0gA11 LYS 10 HA -0.11 0.00 1.04 -0.75 4.32 4.50 1j0gA11 LYS 10 HB2 -0.06 -0.00 -0.15 -0.04 1.87 1.62 1j0gA11 LYS 10 HB3 -0.11 0.00 -0.08 -0.04 1.79 1.56 1j0gA11 LYS 10 HG2 -0.06 -0.13 -0.79 -0.04 1.46 0.44 1j0gA11 LYS 10 HG3 -0.04 0.12 -0.68 -0.04 1.46 0.82 1j0gA11 LYS 10 HD2 -0.03 0.05 -0.15 -0.04 1.69 1.52 1j0gA11 LYS 10 HD3 -0.05 0.00 -0.23 -0.04 1.68 1.37 1j0gA11 LYS 10 HE2 -0.04 -0.00 -0.43 -0.04 2.99 2.48 1j0gA11 LYS 10 HE3 -0.02 -0.03 -0.14 -0.04 2.99 2.76 1j0gA11 VAL 11 H -0.27 0.77 0.33 -0.55 8.24 8.52 1j0gA11 VAL 11 HA -0.34 0.15 0.84 -0.75 4.13 4.02 1j0gA11 VAL 11 HB -1.98 0.06 -0.11 -0.04 2.12 0.04 1j0gA11 VAL 11 HG13 -0.91 -0.01 -0.18 -0.04 0.97 -0.18 1j0gA11 VAL 11 HG23 -0.57 -0.04 -0.19 -0.04 0.95 0.11 1j0gA11 SER 12 H -0.21 0.19 0.12 -0.55 8.46 8.02 1j0gA11 SER 12 HA -0.32 0.37 1.06 -0.75 4.49 4.85 1j0gA11 SER 12 HB2 -0.05 0.16 0.05 -0.04 3.95 4.06 1j0gA11 SER 12 HB3 -0.09 -0.08 0.01 -0.04 3.93 3.73 1j0gA11 PHE 13 H 0.09 0.19 0.15 -0.55 8.34 8.22 1j0gA11 PHE 13 HA 0.16 0.14 0.90 -0.75 4.62 5.06 1j0gA11 PHE 13 HB2 -0.03 -0.03 0.05 -0.04 3.15 3.10 1j0gA11 PHE 13 HB3 0.10 0.16 0.02 -0.04 3.06 3.29 1j0gA11 PHE 13 HD2 0.01 0.04 -0.07 -0.04 7.28 7.22 1j0gA11 PHE 13 HE2 -0.22 -0.05 -0.17 -0.04 7.38 6.89 1j0gA11 PHE 13 HZ -0.34 -0.04 -0.24 -0.04 7.32 6.66 1j0gA11 LYS 14 H 0.21 0.24 -0.05 -0.55 8.42 8.26 1j0gA11 LYS 14 HA 0.19 0.22 0.97 -0.75 4.32 4.94 1j0gA11 LYS 14 HB2 0.11 -0.03 -0.08 -0.04 1.87 1.84 1j0gA11 LYS 14 HB3 0.11 -0.05 0.12 -0.04 1.79 1.93 1j0gA11 LYS 14 HG2 0.09 0.01 -0.12 -0.04 1.46 1.40 1j0gA11 LYS 14 HG3 0.21 0.06 -0.07 -0.04 1.46 1.61 1j0gA11 LYS 14 HD2 0.10 -0.02 -0.08 -0.04 1.69 1.65 1j0gA11 LYS 14 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.60 1j0gA11 LYS 14 HE2 -0.15 0.01 -0.07 -0.04 2.99 2.74 1j0gA11 LYS 14 HE3 0.07 0.02 -0.10 -0.04 2.99 2.93 1j0gA11 ILE 15 H 0.22 0.31 0.19 -0.55 8.25 8.42 1j0gA11 ILE 15 HA 0.13 0.52 1.11 -0.75 4.18 5.19 1j0gA11 ILE 15 HB 0.19 -0.02 -0.03 -0.04 1.89 1.99 1j0gA11 ILE 15 HG12 0.17 0.04 -0.25 -0.04 1.49 1.41 1j0gA11 ILE 15 HG13 0.21 -0.12 -0.61 -0.04 1.21 0.65 1j0gA11 ILE 15 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 1j0gA11 ILE 15 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.77 1j0gA11 THR 16 H 0.06 0.20 0.24 -0.55 8.28 8.23 1j0gA11 THR 16 HA 0.18 0.27 0.97 -0.75 4.39 5.06 1j0gA11 THR 16 HB 0.05 -0.07 0.02 -0.04 4.32 4.29 1j0gA11 THR 16 HG23 0.10 0.01 -0.30 -0.04 1.22 0.99 1j0gA11 LEU 17 H -0.30 0.39 0.17 -0.55 8.37 8.09 1j0gA11 LEU 17 HA -0.34 0.05 0.50 -0.75 4.35 3.81 1j0gA11 LEU 17 HB2 -1.11 0.03 0.08 -0.04 1.64 0.60 1j0gA11 LEU 17 HB3 -0.41 0.06 0.19 -0.04 1.64 1.44 1j0gA11 LEU 17 HG -0.11 -0.20 -0.31 -0.04 1.64 0.97 1j0gA11 LEU 17 HD13 -0.17 0.03 -0.09 -0.04 0.93 0.65 1j0gA11 LEU 17 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 1j0gA11 THR 18 H -0.11 0.32 0.25 -0.55 8.28 8.19 1j0gA11 THR 18 HA -0.03 0.13 0.94 -0.75 4.39 4.67 1j0gA11 THR 18 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 1j0gA11 THR 18 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 1j0gA11 SER 19 H -0.02 0.20 0.05 -0.55 8.46 8.14 1j0gA11 SER 19 HA -0.01 0.07 0.40 -0.75 4.49 4.20 1j0gA11 SER 19 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 1j0gA11 SER 19 HB3 -0.02 0.20 0.19 -0.04 3.93 4.26 1j0gA11 ASP 20 H -0.01 0.10 0.09 -0.55 8.40 8.03 1j0gA11 ASP 20 HA 0.02 0.17 0.46 -0.75 4.63 4.52 1j0gA11 ASP 20 HB2 0.03 0.02 0.16 -0.04 2.71 2.88 1j0gA11 ASP 20 HB3 0.04 -0.15 -0.03 -0.04 2.70 2.52 1j0gA11 PRO 21 HA 0.02 0.13 0.50 -0.51 4.44 4.58 1j0gA11 PRO 21 HB2 0.02 0.02 0.24 -0.04 2.28 2.52 1j0gA11 PRO 21 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 1j0gA11 PRO 21 HG2 0.02 0.03 0.12 -0.04 2.03 2.15 1j0gA11 PRO 21 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 1j0gA11 PRO 21 HD2 0.02 0.08 0.14 -0.04 3.68 3.89 1j0gA11 PRO 21 HD3 0.02 0.17 0.25 -0.04 3.65 4.04 1j0gA11 ARG 22 H 0.03 0.53 0.02 -0.55 8.46 8.49 1j0gA11 ARG 22 HA 0.03 0.03 0.31 -0.75 4.34 3.96 1j0gA11 ARG 22 HB2 0.06 -0.01 -0.09 -0.04 1.90 1.82 1j0gA11 ARG 22 HB3 0.04 0.21 0.22 -0.04 1.80 2.23 1j0gA11 ARG 22 HG2 0.04 -0.22 -0.78 -0.04 1.67 0.67 1j0gA11 ARG 22 HG3 0.07 0.01 -0.27 -0.04 1.67 1.44 1j0gA11 ARG 22 HD2 0.05 -0.01 -0.10 -0.04 3.22 3.12 1j0gA11 ARG 22 HD3 0.05 0.01 -0.09 -0.04 3.22 3.14 1j0gA11 LEU 23 H 0.04 0.05 -0.02 -0.55 8.37 7.90 1j0gA11 LEU 23 HA 0.04 0.19 0.50 -0.75 4.35 4.33 1j0gA11 LEU 23 HB2 0.04 0.13 -0.15 -0.04 1.64 1.62 1j0gA11 LEU 23 HB3 0.04 -0.03 0.12 -0.04 1.64 1.74 1j0gA11 LEU 23 HG 0.00 0.16 0.27 -0.04 1.64 2.03 1j0gA11 LEU 23 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1j0gA11 LEU 23 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 1j0gA11 PRO 24 HA 0.21 0.12 0.51 -0.51 4.44 4.77 1j0gA11 PRO 24 HB2 0.19 0.09 -0.02 -0.04 2.28 2.50 1j0gA11 PRO 24 HB3 0.12 0.03 0.06 -0.04 2.02 2.18 1j0gA11 PRO 24 HG2 0.32 0.05 0.07 -0.04 2.03 2.42 1j0gA11 PRO 24 HG3 0.13 0.03 0.03 -0.04 2.03 2.19 1j0gA11 PRO 24 HD2 0.09 0.11 0.26 -0.04 3.68 4.10 1j0gA11 PRO 24 HD3 0.09 -0.08 0.14 -0.04 3.65 3.75 1j0gA11 TYR 25 H 0.27 0.17 0.23 -0.55 8.29 8.41 1j0gA11 TYR 25 HA 0.31 0.28 1.09 -0.75 4.56 5.48 1j0gA11 TYR 25 HB2 0.11 0.05 0.02 -0.04 3.06 3.20 1j0gA11 TYR 25 HB3 0.09 0.05 -0.06 -0.04 2.98 3.01 1j0gA11 TYR 25 HD2 0.05 0.00 -0.06 -0.04 7.15 7.10 1j0gA11 TYR 25 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1j0gA11 LYS 26 H 0.22 0.43 0.26 -0.55 8.42 8.77 1j0gA11 LYS 26 HA -0.33 0.09 0.72 -0.75 4.32 4.05 1j0gA11 LYS 26 HB2 -0.25 0.03 -0.02 -0.04 1.87 1.58 1j0gA11 LYS 26 HB3 -0.44 0.09 -0.21 -0.04 1.79 1.19 1j0gA11 LYS 26 HG2 -1.16 0.06 -0.16 -0.04 1.46 0.16 1j0gA11 LYS 26 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.42 1j0gA11 LYS 26 HD2 -0.02 -0.05 -0.39 -0.04 1.69 1.19 1j0gA11 LYS 26 HD3 -0.15 0.05 -0.21 -0.04 1.68 1.33 1j0gA11 LYS 26 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 1j0gA11 LYS 26 HE3 0.11 0.07 -0.06 -0.04 2.99 3.07 1j0gA11 VAL 27 H -0.07 0.16 0.12 -0.55 8.24 7.90 1j0gA11 VAL 27 HA 0.09 0.26 0.87 -0.75 4.13 4.60 1j0gA11 VAL 27 HB 0.02 -0.01 0.13 -0.04 2.12 2.21 1j0gA11 VAL 27 HG13 0.04 0.03 -0.10 -0.04 0.97 0.90 1j0gA11 VAL 27 HG23 0.15 0.00 -0.05 -0.04 0.95 1.01 1j0gA11 LEU 28 H 0.09 0.38 0.32 -0.55 8.37 8.61 1j0gA11 LEU 28 HA -0.09 0.19 0.72 -0.75 4.35 4.43 1j0gA11 LEU 28 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 1j0gA11 LEU 28 HB3 0.06 -0.07 -0.00 -0.04 1.64 1.59 1j0gA11 LEU 28 HG -0.17 0.08 -0.07 -0.04 1.64 1.44 1j0gA11 LEU 28 HD13 -0.31 -0.01 -0.06 -0.04 0.93 0.50 1j0gA11 LEU 28 HD23 -1.08 0.01 0.01 -0.04 0.89 -0.21 1j0gA11 SER 29 H -0.20 0.23 0.11 -0.55 8.46 8.06 1j0gA11 SER 29 HA -0.10 0.23 0.81 -0.75 4.49 4.67 1j0gA11 SER 29 HB2 -0.07 -0.03 -0.04 -0.04 3.95 3.77 1j0gA11 SER 29 HB3 -0.06 0.06 -0.26 -0.04 3.93 3.64 1j0gA11 VAL 30 H -0.08 0.50 0.25 -0.55 8.24 8.37 1j0gA11 VAL 30 HA -0.04 0.21 0.76 -0.75 4.13 4.30 1j0gA11 VAL 30 HB -0.03 0.04 0.09 -0.04 2.12 2.17 1j0gA11 VAL 30 HG13 -0.24 -0.00 -0.34 -0.04 0.97 0.34 1j0gA11 VAL 30 HG23 0.09 0.01 -0.24 -0.04 0.95 0.77 1j0gA11 PRO 31 HA -0.06 0.25 0.76 -0.51 4.44 4.88 1j0gA11 PRO 31 HB2 -0.01 -0.11 0.11 -0.04 2.28 2.23 1j0gA11 PRO 31 HB3 -0.02 0.17 0.13 -0.04 2.02 2.27 1j0gA11 PRO 31 HG2 0.00 -0.05 0.16 -0.04 2.03 2.11 1j0gA11 PRO 31 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 1j0gA11 PRO 31 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 1j0gA11 PRO 31 HD3 -0.00 0.20 0.23 -0.04 3.65 4.04 1j0gA11 GLU 32 H -0.10 0.39 0.22 -0.55 8.60 8.56 1j0gA11 GLU 32 HA -0.15 -0.03 0.24 -0.75 4.29 3.60 1j0gA11 GLU 32 HB2 -0.02 -0.07 -0.07 -0.04 2.09 1.89 1j0gA11 GLU 32 HB3 -0.14 0.08 -0.04 -0.04 1.99 1.85 1j0gA11 GLU 32 HG2 -0.05 0.36 0.11 -0.04 2.34 2.72 1j0gA11 GLU 32 HG3 -0.01 -0.09 0.00 -0.04 2.34 2.20 1j0gA11 SER 33 H -0.01 0.12 -0.34 -0.55 8.46 7.68 1j0gA11 SER 33 HA 0.02 -0.02 0.31 -0.75 4.49 4.04 1j0gA11 SER 33 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1j0gA11 SER 33 HB3 0.01 0.01 0.04 -0.04 3.93 3.94 1j0gA11 THR 34 H 0.00 0.24 -0.10 -0.55 8.28 7.88 1j0gA11 THR 34 HA 0.02 0.04 0.42 -0.75 4.39 4.11 1j0gA11 THR 34 HB 0.00 0.21 0.12 -0.04 4.32 4.61 1j0gA11 THR 34 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.11 1j0gA11 PRO 35 HA 0.09 0.04 0.77 -0.51 4.44 4.83 1j0gA11 PRO 35 HB2 0.06 -0.15 0.10 -0.04 2.28 2.25 1j0gA11 PRO 35 HB3 0.06 0.22 0.09 -0.04 2.02 2.34 1j0gA11 PRO 35 HG2 0.03 -0.03 0.13 -0.04 2.03 2.11 1j0gA11 PRO 35 HG3 0.03 0.13 0.10 -0.04 2.03 2.25 1j0gA11 PRO 35 HD2 0.02 0.06 0.26 -0.04 3.68 3.98 1j0gA11 PRO 35 HD3 0.03 0.19 0.25 -0.04 3.65 4.07 1j0gA11 PHE 36 H 0.23 0.32 0.15 -0.55 8.34 8.49 1j0gA11 PHE 36 HA -0.11 0.09 0.39 -0.75 4.62 4.24 1j0gA11 PHE 36 HB2 0.05 0.01 0.11 -0.04 3.15 3.27 1j0gA11 PHE 36 HB3 -0.02 0.06 -0.08 -0.04 3.06 2.98 1j0gA11 PHE 36 HD2 0.07 -0.04 0.01 -0.04 7.28 7.28 1j0gA11 PHE 36 HE2 0.24 0.02 -0.11 -0.04 7.38 7.49 1j0gA11 PHE 36 HZ 0.16 0.15 -0.09 -0.04 7.32 7.50 1j0gA11 THR 37 H 0.10 0.09 -0.46 -0.55 8.28 7.47 1j0gA11 THR 37 HA 0.08 0.12 0.44 -0.75 4.39 4.27 1j0gA11 THR 37 HB 0.06 0.04 0.12 -0.04 4.32 4.50 1j0gA11 THR 37 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.12 1j0gA11 ALA 38 H -0.00 0.41 -0.22 -0.55 8.40 8.04 1j0gA11 ALA 38 HA 0.01 0.09 0.49 -0.75 4.34 4.18 1j0gA11 ALA 38 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1j0gA11 VAL 39 H -0.18 0.18 -0.41 -0.55 8.24 7.29 1j0gA11 VAL 39 HA -0.23 0.02 0.33 -0.75 4.13 3.49 1j0gA11 VAL 39 HB -0.72 0.29 0.11 -0.04 2.12 1.76 1j0gA11 VAL 39 HG13 -0.88 -0.00 -0.14 -0.04 0.97 -0.09 1j0gA11 VAL 39 HG23 -1.00 -0.03 -0.06 -0.04 0.95 -0.17 1j0gA11 LEU 40 H -0.05 0.31 -0.33 -0.55 8.37 7.77 1j0gA11 LEU 40 HA 0.01 0.02 0.24 -0.75 4.35 3.86 1j0gA11 LEU 40 HB2 0.05 -0.03 0.06 -0.04 1.64 1.68 1j0gA11 LEU 40 HB3 0.02 0.19 0.12 -0.04 1.64 1.93 1j0gA11 LEU 40 HG 0.02 0.02 -0.07 -0.04 1.64 1.57 1j0gA11 LEU 40 HD13 0.02 0.01 -0.24 -0.04 0.93 0.68 1j0gA11 LEU 40 HD23 0.02 -0.03 -0.23 -0.04 0.89 0.62 1j0gA11 LYS 41 H 0.02 0.24 -0.26 -0.55 8.42 7.87 1j0gA11 LYS 41 HA 0.02 0.02 0.41 -0.75 4.32 4.02 1j0gA11 LYS 41 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 1j0gA11 LYS 41 HB3 0.02 0.05 0.19 -0.04 1.79 2.01 1j0gA11 LYS 41 HG2 -0.02 0.03 -0.15 -0.04 1.46 1.27 1j0gA11 LYS 41 HG3 -0.02 -0.04 -0.12 -0.04 1.46 1.23 1j0gA11 LYS 41 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1j0gA11 LYS 41 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1j0gA11 LYS 41 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.93 1j0gA11 LYS 41 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.88 1j0gA11 PHE 42 H 0.13 0.64 0.02 -0.55 8.34 8.58 1j0gA11 PHE 42 HA -0.03 -0.01 0.33 -0.75 4.62 4.16 1j0gA11 PHE 42 HB2 -0.07 0.10 0.11 -0.04 3.15 3.24 1j0gA11 PHE 42 HB3 -0.10 -0.05 0.14 -0.04 3.06 3.02 1j0gA11 PHE 42 HD2 -0.04 -0.01 -0.22 -0.04 7.28 6.97 1j0gA11 PHE 42 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 1j0gA11 PHE 42 HZ -0.02 0.05 0.04 -0.04 7.32 7.34 1j0gA11 ALA 43 H 0.12 0.82 -0.02 -0.55 8.40 8.77 1j0gA11 ALA 43 HA 0.17 -0.04 0.28 -0.75 4.34 4.00 1j0gA11 ALA 43 HB3 0.08 0.00 -0.02 -0.04 1.41 1.43 1j0gA11 ALA 44 H 0.10 0.56 -0.35 -0.55 8.40 8.16 1j0gA11 ALA 44 HA 0.13 -0.08 0.26 -0.75 4.34 3.90 1j0gA11 ALA 44 HB3 0.04 0.05 -0.01 -0.04 1.41 1.44 1j0gA11 GLU 45 H 0.04 0.52 0.07 -0.55 8.60 8.68 1j0gA11 GLU 45 HA 0.01 -0.04 0.37 -0.75 4.29 3.88 1j0gA11 GLU 45 HB2 -0.08 0.09 0.15 -0.04 2.09 2.21 1j0gA11 GLU 45 HB3 -0.10 -0.01 -0.03 -0.04 1.99 1.81 1j0gA11 GLU 45 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.31 1j0gA11 GLU 45 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.26 1j0gA11 GLU 46 H 0.12 0.57 -0.50 -0.55 8.60 8.24 1j0gA11 GLU 46 HA 0.00 -0.03 0.40 -0.75 4.29 3.91 1j0gA11 GLU 46 HB2 0.16 0.02 0.12 -0.04 2.09 2.35 1j0gA11 GLU 46 HB3 -0.15 -0.04 -0.04 -0.04 1.99 1.72 1j0gA11 GLU 46 HG2 0.18 -0.03 -0.02 -0.04 2.34 2.44 1j0gA11 GLU 46 HG3 0.09 -0.11 -0.08 -0.04 2.34 2.20 1j0gA11 PHE 47 H 0.24 0.62 0.04 -0.55 8.34 8.69 1j0gA11 PHE 47 HA 0.01 0.09 0.68 -0.75 4.62 4.65 1j0gA11 PHE 47 HB2 0.02 0.09 0.08 -0.04 3.15 3.29 1j0gA11 PHE 47 HB3 0.01 -0.08 0.04 -0.04 3.06 2.99 1j0gA11 PHE 47 HD2 0.02 0.08 -0.06 -0.04 7.28 7.28 1j0gA11 PHE 47 HE2 0.03 0.00 -0.16 -0.04 7.38 7.21 1j0gA11 PHE 47 HZ 0.05 0.06 -0.02 -0.04 7.32 7.37 1j0gA11 LYS 48 H 0.08 0.28 -0.49 -0.55 8.42 7.73 1j0gA11 LYS 48 HA 0.03 0.00 0.28 -0.75 4.32 3.88 1j0gA11 LYS 48 HB2 0.05 0.19 -0.07 -0.04 1.87 2.00 1j0gA11 LYS 48 HB3 0.03 -0.11 0.19 -0.04 1.79 1.85 1j0gA11 LYS 48 HG2 0.00 0.24 -0.01 -0.04 1.46 1.65 1j0gA11 LYS 48 HG3 0.00 0.01 -0.17 -0.04 1.46 1.26 1j0gA11 LYS 48 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 1j0gA11 LYS 48 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 1j0gA11 LYS 48 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.87 1j0gA11 LYS 48 HE3 -0.02 0.11 0.01 -0.04 2.99 3.05 1j0gA11 VAL 49 H 0.09 0.49 -0.19 -0.55 8.24 8.08 1j0gA11 VAL 49 HA 0.04 0.21 0.86 -0.75 4.13 4.48 1j0gA11 VAL 49 HB 0.02 0.01 -0.00 -0.04 2.12 2.10 1j0gA11 VAL 49 HG13 0.06 0.03 -0.35 -0.04 0.97 0.67 1j0gA11 VAL 49 HG23 0.07 0.00 -0.15 -0.04 0.95 0.83 1j0gA11 PRO 50 HA 0.01 0.11 0.52 -0.51 4.44 4.56 1j0gA11 PRO 50 HB2 0.00 -0.16 0.02 -0.04 2.28 2.10 1j0gA11 PRO 50 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 1j0gA11 PRO 50 HG2 0.00 -0.03 0.08 -0.04 2.03 2.05 1j0gA11 PRO 50 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1j0gA11 PRO 50 HD2 0.01 0.12 0.16 -0.04 3.68 3.92 1j0gA11 PRO 50 HD3 0.01 0.24 0.19 -0.04 3.65 4.05 1j0gA11 ALA 51 H 0.01 0.18 0.10 -0.55 8.40 8.14 1j0gA11 ALA 51 HA 0.01 0.20 0.58 -0.75 4.34 4.38 1j0gA11 ALA 51 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1j0gA11 ALA 52 H 0.00 0.06 -0.74 -0.55 8.40 7.17 1j0gA11 ALA 52 HA 0.00 0.26 0.97 -0.75 4.34 4.82 1j0gA11 ALA 52 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.35 1j0gA11 THR 53 H -0.00 0.05 -0.00 -0.55 8.28 7.78 1j0gA11 THR 53 HA -0.00 0.35 0.77 -0.75 4.39 4.76 1j0gA11 THR 53 HB -0.00 0.01 0.12 -0.04 4.32 4.41 1j0gA11 THR 53 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 1j0gA11 SER 54 H -0.00 0.24 -0.61 -0.55 8.46 7.54 1j0gA11 SER 54 HA -0.01 0.22 0.94 -0.75 4.49 4.88 1j0gA11 SER 54 HB2 0.00 -0.05 -0.11 -0.04 3.95 3.75 1j0gA11 SER 54 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.84 1j0gA11 ALA 55 H -0.01 0.59 0.26 -0.55 8.40 8.70 1j0gA11 ALA 55 HA 0.00 0.02 0.51 -0.75 4.34 4.12 1j0gA11 ALA 55 HB3 -0.01 0.02 -0.16 -0.04 1.41 1.21 1j0gA11 ILE 56 H 0.00 0.13 0.17 -0.55 8.25 8.01 1j0gA11 ILE 56 HA 0.01 0.27 1.03 -0.75 4.18 4.74 1j0gA11 ILE 56 HB 0.04 -0.07 0.04 -0.04 1.89 1.86 1j0gA11 ILE 56 HG12 0.13 0.06 -0.15 -0.04 1.49 1.49 1j0gA11 ILE 56 HG13 0.06 -0.05 -0.35 -0.04 1.21 0.83 1j0gA11 ILE 56 HG23 0.01 0.01 -0.15 -0.04 0.93 0.77 1j0gA11 ILE 56 HD13 0.20 -0.02 -0.13 -0.04 0.88 0.90 1j0gA11 ILE 57 H -0.01 0.45 0.29 -0.55 8.25 8.44 1j0gA11 ILE 57 HA -0.07 0.15 0.53 -0.75 4.18 4.03 1j0gA11 ILE 57 HB -0.02 -0.15 -0.05 -0.04 1.89 1.63 1j0gA11 ILE 57 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.31 1j0gA11 ILE 57 HG13 -0.00 0.05 -0.21 -0.04 1.21 1.01 1j0gA11 ILE 57 HG23 -0.02 -0.02 -0.44 -0.04 0.93 0.41 1j0gA11 ILE 57 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 1j0gA11 THR 58 H -0.02 0.15 0.20 -0.55 8.28 8.06 1j0gA11 THR 58 HA 0.01 0.30 0.91 -0.75 4.39 4.86 1j0gA11 THR 58 HB 0.05 0.02 0.20 -0.04 4.32 4.55 1j0gA11 THR 58 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 1j0gA11 ASN 59 H 0.02 0.29 0.16 -0.55 8.53 8.46 1j0gA11 ASN 59 HA 0.01 0.18 0.67 -0.75 4.76 4.86 1j0gA11 ASN 59 HB2 0.01 0.01 0.21 -0.04 2.88 3.06 1j0gA11 ASN 59 HB3 0.01 0.06 0.10 -0.04 2.79 2.92 1j0gA11 ASN 59 HD21 0.02 0.07 0.08 -0.04 7.03 7.15 1j0gA11 ASN 59 HD22 0.01 0.07 0.07 -0.04 7.74 7.85 1j0gA11 ASP 60 H 0.01 -0.04 -0.56 -0.55 8.40 7.27 1j0gA11 ASP 60 HA 0.00 0.28 0.89 -0.75 4.63 5.06 1j0gA11 ASP 60 HB2 0.01 -0.01 -0.08 -0.04 2.71 2.59 1j0gA11 ASP 60 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.65 1j0gA11 GLY 61 H 0.00 0.22 -0.21 -0.55 8.43 7.90 1j0gA11 GLY 61 HA2 -0.00 0.06 0.26 -0.51 4.01 3.82 1j0gA11 GLY 61 HA3 -0.00 0.07 0.33 -0.51 4.01 3.91 1j0gA11 ILE 62 H 0.00 -0.04 -0.09 -0.55 8.25 7.57 1j0gA11 ILE 62 HA -0.00 0.16 0.88 -0.75 4.18 4.47 1j0gA11 ILE 62 HB 0.03 -0.13 -0.06 -0.04 1.89 1.68 1j0gA11 ILE 62 HG12 0.01 0.29 -0.42 -0.04 1.49 1.32 1j0gA11 ILE 62 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 1j0gA11 ILE 62 HG23 0.04 0.00 -0.09 -0.04 0.93 0.84 1j0gA11 ILE 62 HD13 0.01 -0.02 0.06 -0.04 0.88 0.89 1j0gA11 GLY 63 H -0.01 0.12 0.09 -0.55 8.43 8.08 1j0gA11 GLY 63 HA2 -0.05 0.17 0.42 -0.51 4.01 4.04 1j0gA11 GLY 63 HA3 -0.04 0.04 0.37 -0.51 4.01 3.88 1j0gA11 ILE 64 H -0.10 0.26 0.20 -0.55 8.25 8.06 1j0gA11 ILE 64 HA -0.36 0.18 0.80 -0.75 4.18 4.05 1j0gA11 ILE 64 HB -0.27 -0.02 -0.07 -0.04 1.89 1.48 1j0gA11 ILE 64 HG12 -0.25 -0.04 -0.70 -0.04 1.49 0.46 1j0gA11 ILE 64 HG13 -0.39 -0.01 -0.32 -0.04 1.21 0.45 1j0gA11 ILE 64 HG23 -0.61 -0.05 -0.14 -0.04 0.93 0.09 1j0gA11 ILE 64 HD13 -0.98 0.08 -0.09 -0.04 0.88 -0.15 1j0gA11 ASN 65 H -0.09 0.20 0.06 -0.55 8.53 8.15 1j0gA11 ASN 65 HA -0.02 0.30 0.96 -0.75 4.76 5.25 1j0gA11 ASN 65 HB2 0.04 0.03 0.09 -0.04 2.88 3.00 1j0gA11 ASN 65 HB3 0.04 -0.10 0.15 -0.04 2.79 2.84 1j0gA11 ASN 65 HD21 0.01 -0.01 -0.13 -0.04 7.03 6.85 1j0gA11 ASN 65 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 1j0gA11 PRO 66 HA 0.05 0.06 0.48 -0.51 4.44 4.52 1j0gA11 PRO 66 HB2 0.05 -0.00 0.23 -0.04 2.28 2.52 1j0gA11 PRO 66 HB3 0.08 -0.09 0.02 -0.04 2.02 1.99 1j0gA11 PRO 66 HG2 0.02 0.06 0.06 -0.04 2.03 2.14 1j0gA11 PRO 66 HG3 0.02 0.06 0.02 -0.04 2.03 2.10 1j0gA11 PRO 66 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 1j0gA11 PRO 66 HD3 -0.03 0.44 0.04 -0.04 3.65 4.06 1j0gA11 ALA 67 H 0.04 0.63 -0.39 -0.55 8.40 8.13 1j0gA11 ALA 67 HA 0.03 0.15 0.61 -0.75 4.34 4.38 1j0gA11 ALA 67 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1j0gA11 GLN 68 H 0.07 0.06 -0.06 -0.55 8.47 8.00 1j0gA11 GLN 68 HA 0.05 0.27 0.92 -0.75 4.36 4.85 1j0gA11 GLN 68 HB2 0.08 -0.10 0.11 -0.04 2.15 2.20 1j0gA11 GLN 68 HB3 0.06 0.07 -0.03 -0.04 2.02 2.07 1j0gA11 GLN 68 HG2 0.10 -0.07 -0.09 -0.04 2.40 2.30 1j0gA11 GLN 68 HG3 0.10 0.07 -0.24 -0.04 2.39 2.28 1j0gA11 GLN 68 HE21 0.09 0.11 0.17 -0.04 6.97 7.30 1j0gA11 GLN 68 HE22 0.08 -0.02 0.09 -0.04 7.69 7.80 1j0gA11 THR 69 H 0.08 0.12 0.11 -0.55 8.28 8.04 1j0gA11 THR 69 HA 0.08 0.13 0.44 -0.75 4.39 4.28 1j0gA11 THR 69 HB 0.05 0.44 0.14 -0.04 4.32 4.91 1j0gA11 THR 69 HG23 0.05 -0.01 0.07 -0.04 1.22 1.29 1j0gA11 ALA 70 H 0.10 1.02 0.48 -0.55 8.40 9.46 1j0gA11 ALA 70 HA 0.46 -0.12 0.45 -0.75 4.34 4.38 1j0gA11 ALA 70 HB3 0.08 0.02 -0.21 -0.04 1.41 1.25 1j0gA11 GLY 71 H 0.04 0.70 -0.06 -0.55 8.43 8.57 1j0gA11 GLY 71 HA2 -0.57 0.06 0.28 -0.51 4.01 3.27 1j0gA11 GLY 71 HA3 -0.05 0.01 0.21 -0.51 4.01 3.67 1j0gA11 ASN 72 H 0.20 0.47 -0.75 -0.55 8.53 7.90 1j0gA11 ASN 72 HA 0.19 0.15 0.69 -0.75 4.76 5.03 1j0gA11 ASN 72 HB2 0.12 0.04 0.09 -0.04 2.88 3.09 1j0gA11 ASN 72 HB3 0.11 -0.01 -0.00 -0.04 2.79 2.84 1j0gA11 ASN 72 HD21 0.10 -0.09 -0.20 -0.04 7.03 6.80 1j0gA11 ASN 72 HD22 0.07 0.04 -0.09 -0.04 7.74 7.71 1j0gA11 VAL 73 H 0.35 0.37 -0.10 -0.55 8.24 8.31 1j0gA11 VAL 73 HA 0.20 0.13 0.77 -0.75 4.13 4.48 1j0gA11 VAL 73 HB 0.42 -0.02 0.16 -0.04 2.12 2.63 1j0gA11 VAL 73 HG13 -0.70 0.01 -0.17 -0.04 0.97 0.06 1j0gA11 VAL 73 HG23 0.11 0.03 -0.17 -0.04 0.95 0.88 1j0gA11 PHE 74 H 0.79 1.06 0.20 -0.55 8.34 9.84 1j0gA11 PHE 74 HA 0.33 0.32 0.19 -0.75 4.62 4.70 1j0gA11 PHE 74 HB2 0.56 0.02 -0.11 -0.04 3.15 3.58 1j0gA11 PHE 74 HB3 0.73 0.04 -0.05 -0.04 3.06 3.74 1j0gA11 PHE 74 HD2 -0.03 -0.03 -0.18 -0.04 7.28 7.00 1j0gA11 PHE 74 HE2 -0.06 0.07 0.03 -0.04 7.38 7.37 1j0gA11 PHE 74 HZ -0.05 0.01 -0.01 -0.04 7.32 7.24 1j0gA11 LEU 75 H 0.34 0.00 -0.90 -0.55 8.37 7.27 1j0gA11 LEU 75 HA -0.55 0.13 0.62 -0.75 4.35 3.79 1j0gA11 LEU 75 HB2 0.12 0.16 0.05 -0.04 1.64 1.92 1j0gA11 LEU 75 HB3 0.10 -0.05 0.07 -0.04 1.64 1.71 1j0gA11 LEU 75 HG -0.10 0.02 -0.12 -0.04 1.64 1.40 1j0gA11 LEU 75 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 1j0gA11 LEU 75 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1j0gA11 LYS 76 H 0.05 0.21 -0.20 -0.55 8.42 7.93 1j0gA11 LYS 76 HA -0.08 0.04 0.36 -0.75 4.32 3.89 1j0gA11 LYS 76 HB2 -0.07 -0.05 0.12 -0.04 1.87 1.82 1j0gA11 LYS 76 HB3 0.01 0.33 0.28 -0.04 1.79 2.36 1j0gA11 LYS 76 HG2 -0.36 -0.07 0.04 -0.04 1.46 1.03 1j0gA11 LYS 76 HG3 -0.44 0.02 -0.32 -0.04 1.46 0.68 1j0gA11 LYS 76 HD2 -0.06 0.00 0.05 -0.04 1.69 1.64 1j0gA11 LYS 76 HD3 -0.16 -0.05 0.03 -0.04 1.68 1.45 1j0gA11 LYS 76 HE2 -0.24 0.03 -0.04 -0.04 2.99 2.70 1j0gA11 LYS 76 HE3 -0.10 -0.02 0.00 -0.04 2.99 2.83 1j0gA11 HIS 77 H 0.08 0.36 -0.04 -0.55 8.41 8.26 1j0gA11 HIS 77 HA -0.05 0.03 0.51 -0.75 4.63 4.37 1j0gA11 HIS 77 HB2 -0.13 0.20 0.09 -0.04 3.26 3.38 1j0gA11 HIS 77 HB3 -0.09 -0.02 -0.04 -0.04 3.20 3.00 1j0gA11 HIS 77 HD2 -0.08 -0.01 0.12 -0.04 6.97 6.95 1j0gA11 HIS 77 HE1 -0.05 0.03 0.02 -0.04 7.75 7.71 1j0gA11 GLY 78 H 0.06 -0.01 -0.51 -0.55 8.43 7.42 1j0gA11 GLY 78 HA2 -0.12 0.11 0.28 -0.51 4.01 3.77 1j0gA11 GLY 78 HA3 -0.01 0.14 0.76 -0.51 4.01 4.39 1j0gA11 SER 79 H -0.06 0.08 0.21 -0.55 8.46 8.14 1j0gA11 SER 79 HA 0.43 0.03 0.56 -0.75 4.49 4.75 1j0gA11 SER 79 HB2 0.25 0.02 0.13 -0.04 3.95 4.32 1j0gA11 SER 79 HB3 0.01 -0.02 0.24 -0.04 3.93 4.11 1j0gA11 GLU 80 H 0.06 0.03 0.06 -0.55 8.60 8.20 1j0gA11 GLU 80 HA 0.11 0.22 0.60 -0.75 4.29 4.47 1j0gA11 GLU 80 HB2 0.03 -0.03 0.19 -0.04 2.09 2.24 1j0gA11 GLU 80 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 1j0gA11 GLU 80 HG2 0.06 0.04 0.08 -0.04 2.34 2.47 1j0gA11 GLU 80 HG3 0.03 -0.07 0.11 -0.04 2.34 2.37 1j0gA11 LEU 81 H 0.14 0.48 0.38 -0.55 8.37 8.81 1j0gA11 LEU 81 HA 0.06 0.08 0.69 -0.75 4.35 4.43 1j0gA11 LEU 81 HB2 0.16 -0.11 -0.09 -0.04 1.64 1.56 1j0gA11 LEU 81 HB3 0.05 0.31 0.20 -0.04 1.64 2.16 1j0gA11 LEU 81 HG 0.19 -0.08 -1.23 -0.04 1.64 0.48 1j0gA11 LEU 81 HD13 0.24 -0.06 -0.12 -0.04 0.93 0.95 1j0gA11 LEU 81 HD23 0.05 -0.07 -0.30 -0.04 0.89 0.53 1j0gA11 ARG 82 H 0.04 0.28 0.15 -0.55 8.46 8.37 1j0gA11 ARG 82 HA 0.03 0.12 1.10 -0.75 4.34 4.84 1j0gA11 ARG 82 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.85 1j0gA11 ARG 82 HB3 -0.00 0.08 -0.04 -0.04 1.80 1.80 1j0gA11 ARG 82 HG2 0.01 0.07 -0.03 -0.04 1.67 1.67 1j0gA11 ARG 82 HG3 0.03 -0.00 -0.37 -0.04 1.67 1.29 1j0gA11 ARG 82 HD2 0.01 0.00 -0.10 -0.04 3.22 3.10 1j0gA11 ARG 82 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 1j0gA11 ILE 83 H -0.03 0.28 0.14 -0.55 8.25 8.09 1j0gA11 ILE 83 HA -0.01 0.23 1.01 -0.75 4.18 4.66 1j0gA11 ILE 83 HB -0.03 -0.06 -0.08 -0.04 1.89 1.68 1j0gA11 ILE 83 HG12 -0.04 0.00 -0.15 -0.04 1.49 1.26 1j0gA11 ILE 83 HG13 -0.00 0.06 -0.13 -0.04 1.21 1.10 1j0gA11 ILE 83 HG23 -0.20 0.02 -0.00 -0.04 0.93 0.71 1j0gA11 ILE 83 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1j0gA11 ILE 84 H -0.02 0.49 0.27 -0.55 8.25 8.44 1j0gA11 ILE 84 HA -0.03 0.22 0.96 -0.75 4.18 4.58 1j0gA11 ILE 84 HB -0.01 0.08 0.05 -0.04 1.89 1.96 1j0gA11 ILE 84 HG12 -0.01 -0.06 -0.19 -0.04 1.49 1.18 1j0gA11 ILE 84 HG13 -0.01 0.02 -0.17 -0.04 1.21 1.00 1j0gA11 ILE 84 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 1j0gA11 ILE 84 HD13 -0.01 0.04 -0.27 -0.04 0.88 0.59 1j0gA11 PRO 85 HA -0.02 0.22 0.63 -0.51 4.44 4.76 1j0gA11 PRO 85 HB2 -0.01 -0.05 -0.03 -0.04 2.28 2.15 1j0gA11 PRO 85 HB3 -0.02 0.08 0.15 -0.04 2.02 2.20 1j0gA11 PRO 85 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 1j0gA11 PRO 85 HG3 -0.02 0.08 0.14 -0.04 2.03 2.19 1j0gA11 PRO 85 HD2 -0.02 0.06 0.22 -0.04 3.68 3.91 1j0gA11 PRO 85 HD3 -0.02 0.21 0.30 -0.04 3.65 4.10 1j0gA11 ARG 86 H -0.01 0.12 -0.68 -0.55 8.46 7.34 1j0gA11 ARG 86 HA -0.01 0.17 0.54 -0.75 4.34 4.29 1j0gA11 ARG 86 HB2 -0.00 0.11 -0.38 -0.04 1.90 1.59 1j0gA11 ARG 86 HB3 -0.00 0.06 0.14 -0.04 1.80 1.95 1j0gA11 ARG 86 HG2 -0.01 -0.02 -0.16 -0.04 1.67 1.44 1j0gA11 ARG 86 HG3 -0.01 -0.02 -0.11 -0.04 1.67 1.49 1j0gA11 ARG 86 HD2 -0.00 0.07 0.02 -0.04 3.22 3.26 1j0gA11 ARG 86 HD3 -0.00 -0.07 -0.08 -0.04 3.22 3.02 1j0gA11 ASP 87 H -0.01 0.42 -0.14 -0.55 8.40 8.13 1j0gA11 ASP 87 HA -0.00 0.14 0.96 -0.75 4.63 4.97 1j0gA11 ASP 87 HB2 -0.00 0.06 0.08 -0.04 2.71 2.80 1j0gA11 ASP 87 HB3 -0.00 -0.02 -0.02 -0.04 2.70 2.61 1j0gA11 ARG 88 H -0.00 0.13 -0.01 -0.55 8.46 8.02 1j0gA11 ARG 88 HA -0.00 -0.07 0.36 -0.75 4.34 3.87 1j0gA11 ARG 88 HB2 -0.00 -0.01 -0.39 -0.04 1.90 1.46 1j0gA11 ARG 88 HB3 -0.00 0.09 0.32 -0.04 1.80 2.16 1j0gA11 ARG 88 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 1j0gA11 ARG 88 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.63 1j0gA11 ARG 88 HD2 -0.00 0.05 -0.04 -0.04 3.22 3.19 1j0gA11 ARG 88 HD3 -0.00 -0.07 -0.06 -0.04 3.22 3.04 1j0gA11 VAL 89 H -0.00 0.03 -0.06 -0.55 8.24 7.66 1j0gA11 VAL 89 HA -0.00 0.06 0.35 -0.75 4.13 3.78 1j0gA11 VAL 89 HB -0.00 0.32 -0.11 -0.04 2.12 2.28 1j0gA11 VAL 89 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.68 1j0gA11 VAL 89 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 1j0gA11 GLY 90 H -0.00 0.03 0.05 -0.55 8.43 7.96 1j0gA11 GLY 90 HA2 -0.00 0.11 0.37 -0.51 4.01 3.98 1j0gA11 GLY 90 HA3 -0.00 -0.02 0.38 -0.51 4.01 3.86 1j0gA11 SER 91 H -0.00 0.24 0.15 -0.55 8.46 8.30 1j0gA11 SER 91 HA -0.00 0.08 0.51 -0.75 4.49 4.33 1j0gA11 SER 91 HB2 -0.00 0.05 -0.32 -0.04 3.95 3.65 1j0gA11 SER 91 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.81 1j0gA11 CYS 92 H 0.00 0.18 0.03 -0.55 8.50 8.15 1j0gA11 CYS 92 HA 0.00 0.17 0.38 -0.75 4.58 4.38 1j0gA11 CYS 92 HB2 0.00 0.03 0.06 -0.04 2.97 3.02 1j0gA11 CYS 92 HB3 0.00 0.11 -0.17 -0.04 2.97 2.86