============================================================================= 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 -4.758 -5.209 1.257 -99.200 -91.000 TYR 25 0.840 -12.290 6.119 -1.209 -99.200 -91.000 PHE 36 1.000 0.118 -4.535 1.942 -99.200 -91.000 PHE 42 1.000 -5.553 -5.362 -8.219 -99.200 -91.000 PHE 47 1.000 -4.240 5.325 -6.144 -99.200 -91.000 PHE 74 1.000 -5.364 -7.007 6.668 -99.200 -91.000 HIS 77 0.900 4.447 -4.436 7.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0gA20 GLY 1 HA2 -0.00 -0.04 0.12 -0.51 4.01 3.58 1j0gA20 GLY 1 HA3 -0.00 -0.12 0.18 -0.51 4.01 3.55 1j0gA20 SER 2 H 0.00 -0.08 0.08 -0.55 8.46 7.91 1j0gA20 SER 2 HA -0.00 0.30 0.96 -0.75 4.49 5.00 1j0gA20 SER 2 HB2 0.00 -0.08 0.03 -0.04 3.95 3.86 1j0gA20 SER 2 HB3 0.00 -0.05 -0.12 -0.04 3.93 3.72 1j0gA20 GLU 3 H 0.01 -0.03 0.12 -0.55 8.60 8.15 1j0gA20 GLU 3 HA 0.01 -0.06 0.42 -0.75 4.29 3.91 1j0gA20 GLU 3 HB2 0.01 -0.02 -0.27 -0.04 2.09 1.76 1j0gA20 GLU 3 HB3 0.01 0.09 0.18 -0.04 1.99 2.23 1j0gA20 GLU 3 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 1j0gA20 GLU 3 HG3 0.03 -0.01 0.08 -0.04 2.34 2.39 1j0gA20 GLY 4 H 0.00 0.02 0.00 -0.55 8.43 7.91 1j0gA20 GLY 4 HA2 0.00 0.26 0.70 -0.51 4.01 4.47 1j0gA20 GLY 4 HA3 0.00 0.02 0.23 -0.51 4.01 3.75 1j0gA20 ALA 5 H 0.00 0.22 0.07 -0.55 8.40 8.14 1j0gA20 ALA 5 HA -0.00 0.09 0.77 -0.75 4.34 4.44 1j0gA20 ALA 5 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1j0gA20 ALA 6 H -0.00 0.12 0.11 -0.55 8.40 8.09 1j0gA20 ALA 6 HA -0.00 0.24 0.76 -0.75 4.34 4.58 1j0gA20 ALA 6 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.34 1j0gA20 THR 7 H -0.01 0.01 0.07 -0.55 8.28 7.81 1j0gA20 THR 7 HA -0.01 -0.07 0.31 -0.75 4.39 3.87 1j0gA20 THR 7 HB -0.00 0.14 -0.28 -0.04 4.32 4.13 1j0gA20 THR 7 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.13 1j0gA20 MET 8 H -0.01 -0.11 -0.07 -0.55 8.47 7.73 1j0gA20 MET 8 HA -0.00 0.23 0.69 -0.75 4.52 4.68 1j0gA20 MET 8 HB2 -0.00 0.04 -0.41 -0.04 2.15 1.74 1j0gA20 MET 8 HB3 -0.01 -0.07 -0.03 -0.04 2.03 1.88 1j0gA20 MET 8 HG2 -0.00 0.05 0.14 -0.04 2.63 2.78 1j0gA20 MET 8 HG3 -0.00 0.05 -0.01 -0.04 2.56 2.55 1j0gA20 MET 8 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1j0gA20 SER 9 H -0.02 0.09 0.01 -0.55 8.46 8.00 1j0gA20 SER 9 HA -0.02 0.22 0.74 -0.75 4.49 4.67 1j0gA20 SER 9 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.89 1j0gA20 SER 9 HB3 -0.02 -0.09 0.08 -0.04 3.93 3.86 1j0gA20 LYS 10 H -0.05 0.31 0.15 -0.55 8.42 8.28 1j0gA20 LYS 10 HA -0.08 0.11 1.01 -0.75 4.32 4.60 1j0gA20 LYS 10 HB2 -0.04 -0.09 -0.10 -0.04 1.87 1.59 1j0gA20 LYS 10 HB3 -0.07 0.08 -0.11 -0.04 1.79 1.65 1j0gA20 LYS 10 HG2 -0.04 -0.02 -0.42 -0.04 1.46 0.94 1j0gA20 LYS 10 HG3 -0.04 -0.00 -0.45 -0.04 1.46 0.92 1j0gA20 LYS 10 HD2 -0.02 -0.06 -0.13 -0.04 1.69 1.44 1j0gA20 LYS 10 HD3 -0.03 -0.04 -0.12 -0.04 1.68 1.45 1j0gA20 LYS 10 HE2 -0.03 0.03 -0.37 -0.04 2.99 2.58 1j0gA20 LYS 10 HE3 -0.02 0.04 -0.10 -0.04 2.99 2.88 1j0gA20 VAL 11 H -0.18 0.65 0.35 -0.55 8.24 8.51 1j0gA20 VAL 11 HA -0.38 0.16 0.91 -0.75 4.13 4.07 1j0gA20 VAL 11 HB -1.97 0.10 -0.09 -0.04 2.12 0.12 1j0gA20 VAL 11 HG13 -0.85 -0.01 -0.11 -0.04 0.97 -0.04 1j0gA20 VAL 11 HG23 -0.35 -0.05 -0.10 -0.04 0.95 0.41 1j0gA20 SER 12 H -0.22 0.17 0.15 -0.55 8.46 8.02 1j0gA20 SER 12 HA -0.10 0.48 1.06 -0.75 4.49 5.17 1j0gA20 SER 12 HB2 -0.00 0.06 -0.02 -0.04 3.95 3.94 1j0gA20 SER 12 HB3 -0.05 -0.07 0.00 -0.04 3.93 3.78 1j0gA20 PHE 13 H 0.28 0.38 0.30 -0.55 8.34 8.74 1j0gA20 PHE 13 HA 0.17 0.17 0.99 -0.75 4.62 5.20 1j0gA20 PHE 13 HB2 -0.05 -0.10 0.10 -0.04 3.15 3.07 1j0gA20 PHE 13 HB3 0.09 0.12 -0.00 -0.04 3.06 3.23 1j0gA20 PHE 13 HD2 0.05 0.17 -0.00 -0.04 7.28 7.45 1j0gA20 PHE 13 HE2 -0.13 -0.05 -0.10 -0.04 7.38 7.06 1j0gA20 PHE 13 HZ -0.31 -0.09 -0.21 -0.04 7.32 6.67 1j0gA20 LYS 14 H 0.20 0.28 -0.02 -0.55 8.42 8.33 1j0gA20 LYS 14 HA 0.18 0.52 1.14 -0.75 4.32 5.41 1j0gA20 LYS 14 HB2 0.11 -0.05 -0.04 -0.04 1.87 1.85 1j0gA20 LYS 14 HB3 0.11 -0.06 0.16 -0.04 1.79 1.96 1j0gA20 LYS 14 HG2 0.12 -0.01 -0.08 -0.04 1.46 1.46 1j0gA20 LYS 14 HG3 0.20 0.11 0.03 -0.04 1.46 1.75 1j0gA20 LYS 14 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 1j0gA20 LYS 14 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 1j0gA20 LYS 14 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.86 1j0gA20 LYS 14 HE3 0.12 0.06 -0.08 -0.04 2.99 3.05 1j0gA20 ILE 15 H 0.18 0.38 0.22 -0.55 8.25 8.48 1j0gA20 ILE 15 HA 0.16 0.45 1.07 -0.75 4.18 5.10 1j0gA20 ILE 15 HB 0.21 -0.01 -0.02 -0.04 1.89 2.03 1j0gA20 ILE 15 HG12 0.21 0.01 -0.23 -0.04 1.49 1.44 1j0gA20 ILE 15 HG13 0.23 -0.08 -0.54 -0.04 1.21 0.77 1j0gA20 ILE 15 HG23 0.15 -0.01 -0.16 -0.04 0.93 0.87 1j0gA20 ILE 15 HD13 0.09 -0.00 -0.16 -0.04 0.88 0.76 1j0gA20 THR 16 H 0.11 0.26 0.25 -0.55 8.28 8.35 1j0gA20 THR 16 HA 0.18 0.47 0.91 -0.75 4.39 5.20 1j0gA20 THR 16 HB 0.07 -0.04 -0.03 -0.04 4.32 4.28 1j0gA20 THR 16 HG23 0.11 0.01 -0.52 -0.04 1.22 0.78 1j0gA20 LEU 17 H -0.04 0.50 0.17 -0.55 8.37 8.46 1j0gA20 LEU 17 HA -0.25 0.06 0.50 -0.75 4.35 3.90 1j0gA20 LEU 17 HB2 -0.95 0.09 0.17 -0.04 1.64 0.91 1j0gA20 LEU 17 HB3 -0.22 -0.07 0.27 -0.04 1.64 1.57 1j0gA20 LEU 17 HG -0.21 -0.14 -0.07 -0.04 1.64 1.17 1j0gA20 LEU 17 HD13 -0.37 0.02 -0.01 -0.04 0.93 0.53 1j0gA20 LEU 17 HD23 -0.34 0.01 0.04 -0.04 0.89 0.56 1j0gA20 THR 18 H -0.08 0.33 0.31 -0.55 8.28 8.29 1j0gA20 THR 18 HA -0.02 0.11 0.76 -0.75 4.39 4.49 1j0gA20 THR 18 HB -0.01 -0.03 0.10 -0.04 4.32 4.34 1j0gA20 THR 18 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 1j0gA20 SER 19 H -0.04 0.29 -0.08 -0.55 8.46 8.08 1j0gA20 SER 19 HA -0.03 0.14 0.65 -0.75 4.49 4.50 1j0gA20 SER 19 HB2 -0.04 0.00 0.01 -0.04 3.95 3.88 1j0gA20 SER 19 HB3 -0.05 0.12 -0.07 -0.04 3.93 3.89 1j0gA20 ASP 20 H -0.04 0.09 0.13 -0.55 8.40 8.03 1j0gA20 ASP 20 HA -0.01 0.17 0.52 -0.75 4.63 4.55 1j0gA20 ASP 20 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 1j0gA20 ASP 20 HB3 -0.00 -0.04 -0.09 -0.04 2.70 2.53 1j0gA20 PRO 21 HA 0.01 0.10 0.50 -0.51 4.44 4.54 1j0gA20 PRO 21 HB2 0.01 0.02 0.22 -0.04 2.28 2.49 1j0gA20 PRO 21 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1j0gA20 PRO 21 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 1j0gA20 PRO 21 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 1j0gA20 PRO 21 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 1j0gA20 PRO 21 HD3 -0.00 0.17 0.25 -0.04 3.65 4.03 1j0gA20 ARG 22 H 0.01 0.36 0.20 -0.55 8.46 8.48 1j0gA20 ARG 22 HA 0.03 0.12 0.54 -0.75 4.34 4.27 1j0gA20 ARG 22 HB2 0.03 -0.07 -0.15 -0.04 1.90 1.67 1j0gA20 ARG 22 HB3 0.04 -0.00 -0.11 -0.04 1.80 1.69 1j0gA20 ARG 22 HG2 0.02 0.12 0.18 -0.04 1.67 1.96 1j0gA20 ARG 22 HG3 0.02 -0.05 -0.50 -0.04 1.67 1.10 1j0gA20 ARG 22 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 1j0gA20 ARG 22 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 1j0gA20 LEU 23 H 0.02 0.19 0.19 -0.55 8.37 8.22 1j0gA20 LEU 23 HA 0.03 0.23 0.37 -0.75 4.35 4.22 1j0gA20 LEU 23 HB2 0.04 0.18 -0.22 -0.04 1.64 1.60 1j0gA20 LEU 23 HB3 0.06 -0.04 0.16 -0.04 1.64 1.78 1j0gA20 LEU 23 HG 0.03 -0.03 -0.06 -0.04 1.64 1.53 1j0gA20 LEU 23 HD13 0.02 0.04 -0.12 -0.04 0.93 0.83 1j0gA20 LEU 23 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1j0gA20 PRO 24 HA 0.15 0.09 0.56 -0.51 4.44 4.73 1j0gA20 PRO 24 HB2 0.24 0.10 0.04 -0.04 2.28 2.61 1j0gA20 PRO 24 HB3 0.10 0.03 0.07 -0.04 2.02 2.19 1j0gA20 PRO 24 HG2 0.06 -0.00 0.18 -0.04 2.03 2.22 1j0gA20 PRO 24 HG3 0.06 0.04 0.08 -0.04 2.03 2.18 1j0gA20 PRO 24 HD2 -0.01 0.20 0.34 -0.04 3.68 4.17 1j0gA20 PRO 24 HD3 0.03 -0.08 0.21 -0.04 3.65 3.76 1j0gA20 TYR 25 H 0.34 0.11 0.24 -0.55 8.29 8.44 1j0gA20 TYR 25 HA 0.13 0.23 0.70 -0.75 4.56 4.87 1j0gA20 TYR 25 HB2 0.06 -0.01 0.04 -0.04 3.06 3.12 1j0gA20 TYR 25 HB3 0.06 0.04 0.12 -0.04 2.98 3.16 1j0gA20 TYR 25 HD2 0.04 0.03 -0.10 -0.04 7.15 7.08 1j0gA20 TYR 25 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.76 1j0gA20 LYS 26 H 0.20 0.43 0.39 -0.55 8.42 8.89 1j0gA20 LYS 26 HA -0.27 0.14 0.88 -0.75 4.32 4.32 1j0gA20 LYS 26 HB2 0.07 0.10 -0.07 -0.04 1.87 1.93 1j0gA20 LYS 26 HB3 -0.04 -0.10 -0.01 -0.04 1.79 1.59 1j0gA20 LYS 26 HG2 -0.43 0.10 0.07 -0.04 1.46 1.16 1j0gA20 LYS 26 HG3 -1.03 0.04 -0.08 -0.04 1.46 0.35 1j0gA20 LYS 26 HD2 -0.18 -0.10 -0.11 -0.04 1.69 1.26 1j0gA20 LYS 26 HD3 -0.27 0.03 -0.04 -0.04 1.68 1.37 1j0gA20 LYS 26 HE2 -0.17 -0.02 -0.10 -0.04 2.99 2.66 1j0gA20 LYS 26 HE3 -0.47 0.11 -0.07 -0.04 2.99 2.52 1j0gA20 VAL 27 H -0.08 0.20 0.07 -0.55 8.24 7.89 1j0gA20 VAL 27 HA 0.10 0.47 1.04 -0.75 4.13 4.99 1j0gA20 VAL 27 HB 0.09 -0.01 0.12 -0.04 2.12 2.28 1j0gA20 VAL 27 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 1j0gA20 VAL 27 HG23 0.27 0.03 -0.21 -0.04 0.95 1.00 1j0gA20 LEU 28 H 0.07 0.31 0.20 -0.55 8.37 8.41 1j0gA20 LEU 28 HA -0.14 0.19 0.87 -0.75 4.35 4.51 1j0gA20 LEU 28 HB2 -0.25 0.04 -0.01 -0.04 1.64 1.38 1j0gA20 LEU 28 HB3 -0.20 -0.03 0.07 -0.04 1.64 1.44 1j0gA20 LEU 28 HG -0.52 0.01 -0.14 -0.04 1.64 0.96 1j0gA20 LEU 28 HD13 -1.02 0.03 -0.02 -0.04 0.93 -0.13 1j0gA20 LEU 28 HD23 -0.82 -0.01 -0.08 -0.04 0.89 -0.06 1j0gA20 SER 29 H -0.15 0.23 0.17 -0.55 8.46 8.17 1j0gA20 SER 29 HA -0.00 0.32 1.05 -0.75 4.49 5.10 1j0gA20 SER 29 HB2 -0.04 0.04 0.04 -0.04 3.95 3.95 1j0gA20 SER 29 HB3 -0.04 -0.03 -0.02 -0.04 3.93 3.79 1j0gA20 VAL 30 H 0.03 0.44 0.27 -0.55 8.24 8.43 1j0gA20 VAL 30 HA -0.04 0.18 0.74 -0.75 4.13 4.26 1j0gA20 VAL 30 HB -0.06 0.04 0.09 -0.04 2.12 2.15 1j0gA20 VAL 30 HG13 -0.27 0.05 -0.34 -0.04 0.97 0.36 1j0gA20 VAL 30 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1j0gA20 PRO 31 HA -0.04 0.27 0.90 -0.51 4.44 5.06 1j0gA20 PRO 31 HB2 -0.01 -0.06 0.10 -0.04 2.28 2.27 1j0gA20 PRO 31 HB3 -0.02 0.06 0.17 -0.04 2.02 2.19 1j0gA20 PRO 31 HG2 -0.00 0.04 0.14 -0.04 2.03 2.16 1j0gA20 PRO 31 HG3 -0.00 0.06 0.12 -0.04 2.03 2.16 1j0gA20 PRO 31 HD2 -0.02 0.13 0.23 -0.04 3.68 3.98 1j0gA20 PRO 31 HD3 -0.02 0.18 0.24 -0.04 3.65 4.01 1j0gA20 GLU 32 H -0.07 0.28 0.13 -0.55 8.60 8.40 1j0gA20 GLU 32 HA -0.06 -0.01 0.31 -0.75 4.29 3.78 1j0gA20 GLU 32 HB2 -0.00 -0.06 -0.04 -0.04 2.09 1.95 1j0gA20 GLU 32 HB3 -0.11 0.09 0.03 -0.04 1.99 1.95 1j0gA20 GLU 32 HG2 -0.03 0.08 0.02 -0.04 2.34 2.37 1j0gA20 GLU 32 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1j0gA20 SER 33 H -0.00 0.09 -0.32 -0.55 8.46 7.68 1j0gA20 SER 33 HA 0.02 -0.00 0.28 -0.75 4.49 4.03 1j0gA20 SER 33 HB2 0.01 0.04 -0.01 -0.04 3.95 3.95 1j0gA20 SER 33 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1j0gA20 THR 34 H 0.01 0.86 -0.50 -0.55 8.28 8.10 1j0gA20 THR 34 HA 0.02 0.11 0.68 -0.75 4.39 4.43 1j0gA20 THR 34 HB -0.01 0.05 0.07 -0.04 4.32 4.39 1j0gA20 THR 34 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 1j0gA20 PRO 35 HA 0.10 -0.03 0.66 -0.51 4.44 4.66 1j0gA20 PRO 35 HB2 0.06 -0.11 0.06 -0.04 2.28 2.25 1j0gA20 PRO 35 HB3 0.06 0.17 0.06 -0.04 2.02 2.27 1j0gA20 PRO 35 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 1j0gA20 PRO 35 HG3 0.03 0.13 0.09 -0.04 2.03 2.24 1j0gA20 PRO 35 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 1j0gA20 PRO 35 HD3 0.02 0.25 0.31 -0.04 3.65 4.19 1j0gA20 PHE 36 H 0.23 0.30 0.18 -0.55 8.34 8.50 1j0gA20 PHE 36 HA -0.07 0.13 0.54 -0.75 4.62 4.47 1j0gA20 PHE 36 HB2 0.07 0.01 0.12 -0.04 3.15 3.31 1j0gA20 PHE 36 HB3 -0.00 0.06 -0.02 -0.04 3.06 3.05 1j0gA20 PHE 36 HD2 0.13 -0.05 -0.10 -0.04 7.28 7.22 1j0gA20 PHE 36 HE2 0.34 0.02 -0.15 -0.04 7.38 7.55 1j0gA20 PHE 36 HZ 0.27 0.13 -0.13 -0.04 7.32 7.54 1j0gA20 THR 37 H 0.14 0.14 0.02 -0.55 8.28 8.03 1j0gA20 THR 37 HA 0.10 0.09 0.33 -0.75 4.39 4.16 1j0gA20 THR 37 HB 0.06 0.05 0.16 -0.04 4.32 4.55 1j0gA20 THR 37 HG23 0.03 0.02 -0.12 -0.04 1.22 1.12 1j0gA20 ALA 38 H 0.01 0.09 -0.73 -0.55 8.40 7.22 1j0gA20 ALA 38 HA 0.01 0.09 0.45 -0.75 4.34 4.13 1j0gA20 ALA 38 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1j0gA20 VAL 39 H -0.20 0.20 -0.08 -0.55 8.24 7.60 1j0gA20 VAL 39 HA -0.27 -0.04 0.28 -0.75 4.13 3.34 1j0gA20 VAL 39 HB -0.78 0.18 0.11 -0.04 2.12 1.58 1j0gA20 VAL 39 HG13 -0.91 -0.01 -0.15 -0.04 0.97 -0.13 1j0gA20 VAL 39 HG23 -0.97 -0.03 0.03 -0.04 0.95 -0.06 1j0gA20 LEU 40 H -0.04 0.32 -0.59 -0.55 8.37 7.51 1j0gA20 LEU 40 HA 0.02 -0.01 0.17 -0.75 4.35 3.78 1j0gA20 LEU 40 HB2 0.07 -0.07 0.01 -0.04 1.64 1.60 1j0gA20 LEU 40 HB3 0.03 0.19 0.14 -0.04 1.64 1.95 1j0gA20 LEU 40 HG 0.04 0.05 -0.03 -0.04 1.64 1.66 1j0gA20 LEU 40 HD13 0.03 -0.00 -0.31 -0.04 0.93 0.61 1j0gA20 LEU 40 HD23 0.05 -0.05 -0.40 -0.04 0.89 0.45 1j0gA20 LYS 41 H 0.02 0.26 -0.01 -0.55 8.42 8.14 1j0gA20 LYS 41 HA 0.02 -0.01 0.37 -0.75 4.32 3.94 1j0gA20 LYS 41 HB2 0.01 0.09 0.21 -0.04 1.87 2.14 1j0gA20 LYS 41 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 1j0gA20 LYS 41 HG2 -0.00 -0.02 0.11 -0.04 1.46 1.51 1j0gA20 LYS 41 HG3 0.01 0.02 0.14 -0.04 1.46 1.59 1j0gA20 LYS 41 HD2 0.00 0.00 0.09 -0.04 1.69 1.74 1j0gA20 LYS 41 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 1j0gA20 LYS 41 HE2 0.00 0.05 0.07 -0.04 2.99 3.07 1j0gA20 LYS 41 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 1j0gA20 PHE 42 H 0.11 0.40 -0.17 -0.55 8.34 8.13 1j0gA20 PHE 42 HA -0.06 -0.02 0.34 -0.75 4.62 4.13 1j0gA20 PHE 42 HB2 -0.11 0.00 0.01 -0.04 3.15 3.01 1j0gA20 PHE 42 HB3 -0.15 0.05 0.12 -0.04 3.06 3.04 1j0gA20 PHE 42 HD2 -0.10 -0.01 -0.19 -0.04 7.28 6.95 1j0gA20 PHE 42 HE2 -0.07 0.01 -0.02 -0.04 7.38 7.25 1j0gA20 PHE 42 HZ -0.05 0.02 -0.00 -0.04 7.32 7.24 1j0gA20 ALA 43 H 0.07 1.02 0.06 -0.55 8.40 9.01 1j0gA20 ALA 43 HA 0.04 -0.07 0.29 -0.75 4.34 3.84 1j0gA20 ALA 43 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 1j0gA20 ALA 44 H 0.09 0.51 -0.76 -0.55 8.40 7.70 1j0gA20 ALA 44 HA 0.15 -0.03 0.40 -0.75 4.34 4.11 1j0gA20 ALA 44 HB3 0.05 -0.01 -0.10 -0.04 1.41 1.31 1j0gA20 GLU 45 H 0.01 0.59 0.23 -0.55 8.60 8.89 1j0gA20 GLU 45 HA 0.00 0.04 0.34 -0.75 4.29 3.92 1j0gA20 GLU 45 HB2 -0.09 -0.04 0.04 -0.04 2.09 1.96 1j0gA20 GLU 45 HB3 -0.06 -0.05 0.11 -0.04 1.99 1.94 1j0gA20 GLU 45 HG2 -0.08 0.18 0.17 -0.04 2.34 2.56 1j0gA20 GLU 45 HG3 -0.14 0.07 0.03 -0.04 2.34 2.25 1j0gA20 GLU 46 H 0.04 0.77 -0.41 -0.55 8.60 8.46 1j0gA20 GLU 46 HA -0.04 -0.01 0.38 -0.75 4.29 3.87 1j0gA20 GLU 46 HB2 0.05 0.15 -0.01 -0.04 2.09 2.23 1j0gA20 GLU 46 HB3 -0.25 -0.01 -0.10 -0.04 1.99 1.60 1j0gA20 GLU 46 HG2 0.12 -0.03 -0.02 -0.04 2.34 2.36 1j0gA20 GLU 46 HG3 0.26 -0.09 -0.10 -0.04 2.34 2.37 1j0gA20 PHE 47 H 0.13 0.54 -0.21 -0.55 8.34 8.24 1j0gA20 PHE 47 HA -0.01 0.08 0.67 -0.75 4.62 4.61 1j0gA20 PHE 47 HB2 0.01 0.23 0.26 -0.04 3.15 3.60 1j0gA20 PHE 47 HB3 -0.00 -0.11 0.11 -0.04 3.06 3.02 1j0gA20 PHE 47 HD2 -0.00 0.13 0.05 -0.04 7.28 7.42 1j0gA20 PHE 47 HE2 -0.01 -0.06 -0.08 -0.04 7.38 7.19 1j0gA20 PHE 47 HZ -0.01 0.15 -0.12 -0.04 7.32 7.30 1j0gA20 LYS 48 H 0.06 0.35 -0.61 -0.55 8.42 7.67 1j0gA20 LYS 48 HA 0.03 0.03 0.28 -0.75 4.32 3.91 1j0gA20 LYS 48 HB2 0.06 0.20 -0.15 -0.04 1.87 1.94 1j0gA20 LYS 48 HB3 0.03 -0.10 0.19 -0.04 1.79 1.87 1j0gA20 LYS 48 HG2 0.01 0.13 0.01 -0.04 1.46 1.57 1j0gA20 LYS 48 HG3 0.02 0.02 -0.16 -0.04 1.46 1.30 1j0gA20 LYS 48 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 1j0gA20 LYS 48 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1j0gA20 LYS 48 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 1j0gA20 LYS 48 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1j0gA20 VAL 49 H 0.10 0.41 -0.37 -0.55 8.24 7.84 1j0gA20 VAL 49 HA 0.03 0.18 0.76 -0.75 4.13 4.35 1j0gA20 VAL 49 HB 0.01 -0.00 0.00 -0.04 2.12 2.09 1j0gA20 VAL 49 HG13 0.02 0.05 -0.19 -0.04 0.97 0.81 1j0gA20 VAL 49 HG23 0.09 -0.04 -0.12 -0.04 0.95 0.85 1j0gA20 PRO 50 HA 0.01 0.11 0.49 -0.51 4.44 4.54 1j0gA20 PRO 50 HB2 0.00 -0.16 -0.00 -0.04 2.28 2.08 1j0gA20 PRO 50 HB3 0.00 0.09 0.06 -0.04 2.02 2.14 1j0gA20 PRO 50 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 1j0gA20 PRO 50 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 1j0gA20 PRO 50 HD2 0.01 0.11 0.15 -0.04 3.68 3.90 1j0gA20 PRO 50 HD3 0.01 0.24 0.20 -0.04 3.65 4.06 1j0gA20 ALA 51 H 0.00 0.19 0.08 -0.55 8.40 8.12 1j0gA20 ALA 51 HA 0.02 0.19 0.55 -0.75 4.34 4.35 1j0gA20 ALA 51 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1j0gA20 ALA 52 H 0.01 0.11 -0.79 -0.55 8.40 7.17 1j0gA20 ALA 52 HA 0.00 0.26 0.93 -0.75 4.34 4.77 1j0gA20 ALA 52 HB3 0.00 0.00 -0.06 -0.04 1.41 1.32 1j0gA20 THR 53 H 0.00 0.09 -0.02 -0.55 8.28 7.80 1j0gA20 THR 53 HA 0.00 0.18 0.79 -0.75 4.39 4.61 1j0gA20 THR 53 HB -0.00 0.24 0.21 -0.04 4.32 4.72 1j0gA20 THR 53 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1j0gA20 SER 54 H 0.01 0.30 -0.52 -0.55 8.46 7.70 1j0gA20 SER 54 HA 0.00 0.17 0.93 -0.75 4.49 4.84 1j0gA20 SER 54 HB2 0.02 -0.06 -0.11 -0.04 3.95 3.77 1j0gA20 SER 54 HB3 0.02 0.03 -0.08 -0.04 3.93 3.86 1j0gA20 ALA 55 H 0.01 0.66 0.26 -0.55 8.40 8.79 1j0gA20 ALA 55 HA 0.03 0.13 0.71 -0.75 4.34 4.46 1j0gA20 ALA 55 HB3 0.01 -0.01 -0.12 -0.04 1.41 1.24 1j0gA20 ILE 56 H 0.03 0.19 0.12 -0.55 8.25 8.04 1j0gA20 ILE 56 HA 0.05 0.24 1.04 -0.75 4.18 4.75 1j0gA20 ILE 56 HB 0.11 -0.06 0.00 -0.04 1.89 1.90 1j0gA20 ILE 56 HG12 0.15 0.04 -0.23 -0.04 1.49 1.41 1j0gA20 ILE 56 HG13 0.09 -0.03 -0.56 -0.04 1.21 0.68 1j0gA20 ILE 56 HG23 0.12 0.04 -0.24 -0.04 0.93 0.81 1j0gA20 ILE 56 HD13 0.20 -0.02 -0.20 -0.04 0.88 0.82 1j0gA20 ILE 57 H 0.03 0.74 0.34 -0.55 8.25 8.81 1j0gA20 ILE 57 HA -0.02 0.10 0.87 -0.75 4.18 4.38 1j0gA20 ILE 57 HB 0.01 -0.09 0.08 -0.04 1.89 1.85 1j0gA20 ILE 57 HG12 0.01 0.03 0.01 -0.04 1.49 1.50 1j0gA20 ILE 57 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.11 1j0gA20 ILE 57 HG23 -0.00 0.04 -0.20 -0.04 0.93 0.73 1j0gA20 ILE 57 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1j0gA20 THR 58 H 0.01 0.08 0.04 -0.55 8.28 7.87 1j0gA20 THR 58 HA 0.03 0.20 0.92 -0.75 4.39 4.78 1j0gA20 THR 58 HB 0.04 -0.01 -0.16 -0.04 4.32 4.14 1j0gA20 THR 58 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.19 1j0gA20 ASN 59 H 0.02 0.27 0.17 -0.55 8.53 8.44 1j0gA20 ASN 59 HA 0.01 -0.01 0.37 -0.75 4.76 4.38 1j0gA20 ASN 59 HB2 0.00 0.05 0.08 -0.04 2.88 2.98 1j0gA20 ASN 59 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 1j0gA20 ASN 59 HD21 0.01 -0.05 0.07 -0.04 7.03 7.02 1j0gA20 ASN 59 HD22 0.02 0.06 0.06 -0.04 7.74 7.84 1j0gA20 ASP 60 H 0.01 0.12 0.20 -0.55 8.40 8.18 1j0gA20 ASP 60 HA 0.00 0.01 0.34 -0.75 4.63 4.23 1j0gA20 ASP 60 HB2 0.00 0.03 -0.46 -0.04 2.71 2.24 1j0gA20 ASP 60 HB3 0.00 0.03 0.20 -0.04 2.70 2.89 1j0gA20 GLY 61 H 0.01 0.20 -0.15 -0.55 8.43 7.95 1j0gA20 GLY 61 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1j0gA20 GLY 61 HA3 0.01 -0.00 0.34 -0.51 4.01 3.84 1j0gA20 ILE 62 H 0.02 0.29 -0.35 -0.55 8.25 7.66 1j0gA20 ILE 62 HA 0.01 0.15 0.64 -0.75 4.18 4.23 1j0gA20 ILE 62 HB 0.01 0.07 0.01 -0.04 1.89 1.94 1j0gA20 ILE 62 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 1j0gA20 ILE 62 HG13 0.00 -0.04 0.04 -0.04 1.21 1.17 1j0gA20 ILE 62 HG23 0.04 0.00 -0.02 -0.04 0.93 0.90 1j0gA20 ILE 62 HD13 0.01 -0.02 0.09 -0.04 0.88 0.93 1j0gA20 GLY 63 H 0.01 -0.11 -0.59 -0.55 8.43 7.20 1j0gA20 GLY 63 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.81 1j0gA20 GLY 63 HA3 0.00 0.11 0.31 -0.51 4.01 3.92 1j0gA20 ILE 64 H -0.08 0.25 0.21 -0.55 8.25 8.08 1j0gA20 ILE 64 HA -0.26 0.20 0.86 -0.75 4.18 4.23 1j0gA20 ILE 64 HB -0.34 0.03 -0.01 -0.04 1.89 1.53 1j0gA20 ILE 64 HG12 -0.20 0.11 -0.30 -0.04 1.49 1.05 1j0gA20 ILE 64 HG13 -0.13 -0.21 -0.57 -0.04 1.21 0.26 1j0gA20 ILE 64 HG23 -1.30 -0.04 -0.13 -0.04 0.93 -0.58 1j0gA20 ILE 64 HD13 -0.25 0.02 -0.53 -0.04 0.88 0.07 1j0gA20 ASN 65 H -0.10 0.21 0.09 -0.55 8.53 8.18 1j0gA20 ASN 65 HA -0.02 0.30 1.02 -0.75 4.76 5.31 1j0gA20 ASN 65 HB2 0.10 0.07 0.05 -0.04 2.88 3.06 1j0gA20 ASN 65 HB3 0.09 -0.10 0.16 -0.04 2.79 2.90 1j0gA20 ASN 65 HD21 0.04 -0.07 -0.03 -0.04 7.03 6.94 1j0gA20 ASN 65 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 1j0gA20 PRO 66 HA 0.04 0.09 0.52 -0.51 4.44 4.58 1j0gA20 PRO 66 HB2 0.06 -0.00 0.28 -0.04 2.28 2.58 1j0gA20 PRO 66 HB3 0.09 -0.13 0.13 -0.04 2.02 2.06 1j0gA20 PRO 66 HG2 0.03 0.08 0.09 -0.04 2.03 2.18 1j0gA20 PRO 66 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 1j0gA20 PRO 66 HD2 0.00 0.14 0.15 -0.04 3.68 3.93 1j0gA20 PRO 66 HD3 -0.05 0.37 0.08 -0.04 3.65 4.01 1j0gA20 ALA 67 H 0.06 0.66 -0.37 -0.55 8.40 8.21 1j0gA20 ALA 67 HA 0.04 0.14 0.57 -0.75 4.34 4.33 1j0gA20 ALA 67 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1j0gA20 GLN 68 H 0.09 0.08 -0.12 -0.55 8.47 7.98 1j0gA20 GLN 68 HA 0.06 0.26 0.87 -0.75 4.36 4.80 1j0gA20 GLN 68 HB2 0.09 -0.07 0.04 -0.04 2.15 2.16 1j0gA20 GLN 68 HB3 0.06 0.08 -0.05 -0.04 2.02 2.07 1j0gA20 GLN 68 HG2 0.13 -0.06 -0.17 -0.04 2.40 2.25 1j0gA20 GLN 68 HG3 0.10 0.12 -0.21 -0.04 2.39 2.36 1j0gA20 GLN 68 HE21 0.19 0.01 0.15 -0.04 6.97 7.28 1j0gA20 GLN 68 HE22 0.14 0.01 0.13 -0.04 7.69 7.92 1j0gA20 THR 69 H 0.08 0.15 0.07 -0.55 8.28 8.03 1j0gA20 THR 69 HA 0.09 0.09 0.28 -0.75 4.39 4.10 1j0gA20 THR 69 HB 0.07 0.38 -0.11 -0.04 4.32 4.61 1j0gA20 THR 69 HG23 0.05 0.05 0.01 -0.04 1.22 1.29 1j0gA20 ALA 70 H 0.12 0.83 0.43 -0.55 8.40 9.23 1j0gA20 ALA 70 HA 0.49 -0.07 0.42 -0.75 4.34 4.42 1j0gA20 ALA 70 HB3 0.13 0.01 -0.20 -0.04 1.41 1.31 1j0gA20 GLY 71 H 0.07 0.38 -0.10 -0.55 8.43 8.24 1j0gA20 GLY 71 HA2 -0.39 0.08 0.28 -0.51 4.01 3.47 1j0gA20 GLY 71 HA3 -0.00 0.01 0.21 -0.51 4.01 3.72 1j0gA20 ASN 72 H 0.20 0.42 -0.72 -0.55 8.53 7.88 1j0gA20 ASN 72 HA 0.18 0.16 0.70 -0.75 4.76 5.04 1j0gA20 ASN 72 HB2 0.12 -0.07 0.02 -0.04 2.88 2.91 1j0gA20 ASN 72 HB3 0.11 -0.01 -0.08 -0.04 2.79 2.78 1j0gA20 ASN 72 HD21 0.07 -0.11 0.01 -0.04 7.03 6.96 1j0gA20 ASN 72 HD22 0.05 0.05 -0.02 -0.04 7.74 7.78 1j0gA20 VAL 73 H 0.34 0.35 -0.11 -0.55 8.24 8.27 1j0gA20 VAL 73 HA 0.27 0.12 0.71 -0.75 4.13 4.48 1j0gA20 VAL 73 HB 0.44 -0.03 0.15 -0.04 2.12 2.64 1j0gA20 VAL 73 HG13 -0.56 -0.00 -0.20 -0.04 0.97 0.17 1j0gA20 VAL 73 HG23 0.16 0.01 -0.17 -0.04 0.95 0.90 1j0gA20 PHE 74 H 0.74 1.06 0.17 -0.55 8.34 9.76 1j0gA20 PHE 74 HA 0.24 0.24 0.15 -0.75 4.62 4.50 1j0gA20 PHE 74 HB2 0.31 0.04 -0.08 -0.04 3.15 3.38 1j0gA20 PHE 74 HB3 0.59 0.02 -0.05 -0.04 3.06 3.59 1j0gA20 PHE 74 HD2 -0.13 0.01 -0.13 -0.04 7.28 6.99 1j0gA20 PHE 74 HE2 -0.09 0.08 0.05 -0.04 7.38 7.38 1j0gA20 PHE 74 HZ -0.07 0.00 0.01 -0.04 7.32 7.22 1j0gA20 LEU 75 H 0.23 0.01 -0.97 -0.55 8.37 7.09 1j0gA20 LEU 75 HA -0.61 0.12 0.63 -0.75 4.35 3.74 1j0gA20 LEU 75 HB2 0.04 0.24 0.06 -0.04 1.64 1.94 1j0gA20 LEU 75 HB3 0.03 -0.05 0.07 -0.04 1.64 1.64 1j0gA20 LEU 75 HG -0.19 0.00 -0.02 -0.04 1.64 1.39 1j0gA20 LEU 75 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 1j0gA20 LEU 75 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1j0gA20 LYS 76 H 0.02 0.28 -0.13 -0.55 8.42 8.03 1j0gA20 LYS 76 HA -0.09 0.04 0.36 -0.75 4.32 3.87 1j0gA20 LYS 76 HB2 -0.09 -0.05 0.12 -0.04 1.87 1.81 1j0gA20 LYS 76 HB3 -0.02 0.30 0.28 -0.04 1.79 2.30 1j0gA20 LYS 76 HG2 -0.58 -0.08 0.03 -0.04 1.46 0.79 1j0gA20 LYS 76 HG3 -0.42 0.04 -0.32 -0.04 1.46 0.71 1j0gA20 LYS 76 HD2 -0.09 -0.01 0.05 -0.04 1.69 1.60 1j0gA20 LYS 76 HD3 -0.35 -0.04 0.03 -0.04 1.68 1.28 1j0gA20 LYS 76 HE2 -0.21 0.02 -0.02 -0.04 2.99 2.73 1j0gA20 LYS 76 HE3 -0.14 0.01 0.00 -0.04 2.99 2.82 1j0gA20 HIS 77 H 0.06 0.35 -0.06 -0.55 8.41 8.22 1j0gA20 HIS 77 HA -0.06 0.05 0.46 -0.75 4.63 4.33 1j0gA20 HIS 77 HB2 -0.15 0.18 0.03 -0.04 3.26 3.28 1j0gA20 HIS 77 HB3 -0.11 -0.06 -0.07 -0.04 3.20 2.92 1j0gA20 HIS 77 HD2 -0.07 0.16 0.05 -0.04 6.97 7.07 1j0gA20 HIS 77 HE1 -0.04 0.11 0.12 -0.04 7.75 7.89 1j0gA20 GLY 78 H 0.01 -0.04 -0.68 -0.55 8.43 7.18 1j0gA20 GLY 78 HA2 -0.14 0.08 0.27 -0.51 4.01 3.71 1j0gA20 GLY 78 HA3 -0.02 0.14 0.75 -0.51 4.01 4.37 1j0gA20 SER 79 H -0.13 0.08 0.21 -0.55 8.46 8.08 1j0gA20 SER 79 HA 0.31 0.01 0.52 -0.75 4.49 4.58 1j0gA20 SER 79 HB2 0.02 0.02 0.18 -0.04 3.95 4.13 1j0gA20 SER 79 HB3 0.01 -0.06 0.21 -0.04 3.93 4.05 1j0gA20 GLU 80 H 0.04 0.05 0.01 -0.55 8.60 8.16 1j0gA20 GLU 80 HA 0.12 0.27 0.72 -0.75 4.29 4.64 1j0gA20 GLU 80 HB2 0.03 -0.04 0.21 -0.04 2.09 2.24 1j0gA20 GLU 80 HB3 0.05 0.04 0.07 -0.04 1.99 2.12 1j0gA20 GLU 80 HG2 0.07 -0.01 0.06 -0.04 2.34 2.41 1j0gA20 GLU 80 HG3 0.03 -0.05 0.09 -0.04 2.34 2.36 1j0gA20 LEU 81 H 0.16 0.39 0.30 -0.55 8.37 8.66 1j0gA20 LEU 81 HA 0.07 0.10 0.85 -0.75 4.35 4.62 1j0gA20 LEU 81 HB2 0.17 -0.10 -0.14 -0.04 1.64 1.53 1j0gA20 LEU 81 HB3 0.07 0.22 0.03 -0.04 1.64 1.91 1j0gA20 LEU 81 HG 0.16 -0.15 -1.16 -0.04 1.64 0.45 1j0gA20 LEU 81 HD13 0.28 -0.03 -0.18 -0.04 0.93 0.97 1j0gA20 LEU 81 HD23 0.03 -0.06 -0.35 -0.04 0.89 0.47 1j0gA20 ARG 82 H 0.06 0.60 0.28 -0.55 8.46 8.85 1j0gA20 ARG 82 HA 0.06 0.14 1.12 -0.75 4.34 4.92 1j0gA20 ARG 82 HB2 0.03 -0.05 0.03 -0.04 1.90 1.87 1j0gA20 ARG 82 HB3 0.02 0.07 -0.02 -0.04 1.80 1.83 1j0gA20 ARG 82 HG2 0.03 0.04 -0.04 -0.04 1.67 1.66 1j0gA20 ARG 82 HG3 0.05 0.10 -0.36 -0.04 1.67 1.43 1j0gA20 ARG 82 HD2 0.03 -0.05 -0.15 -0.04 3.22 3.01 1j0gA20 ARG 82 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.09 1j0gA20 ILE 83 H 0.02 0.25 0.15 -0.55 8.25 8.13 1j0gA20 ILE 83 HA 0.03 0.20 1.02 -0.75 4.18 4.68 1j0gA20 ILE 83 HB 0.06 -0.07 -0.04 -0.04 1.89 1.79 1j0gA20 ILE 83 HG12 0.01 0.03 -0.13 -0.04 1.49 1.35 1j0gA20 ILE 83 HG13 0.05 0.03 -0.18 -0.04 1.21 1.08 1j0gA20 ILE 83 HG23 -0.12 -0.01 -0.01 -0.04 0.93 0.75 1j0gA20 ILE 83 HD13 0.10 -0.01 -0.22 -0.04 0.88 0.70 1j0gA20 ILE 84 H 0.01 0.32 0.26 -0.55 8.25 8.29 1j0gA20 ILE 84 HA -0.02 0.26 0.97 -0.75 4.18 4.63 1j0gA20 ILE 84 HB -0.01 0.10 0.06 -0.04 1.89 1.99 1j0gA20 ILE 84 HG12 0.00 -0.05 -0.10 -0.04 1.49 1.30 1j0gA20 ILE 84 HG13 0.00 -0.05 -0.07 -0.04 1.21 1.05 1j0gA20 ILE 84 HG23 0.00 0.02 -0.18 -0.04 0.93 0.72 1j0gA20 ILE 84 HD13 -0.00 0.04 -0.29 -0.04 0.88 0.59 1j0gA20 PRO 85 HA -0.01 0.18 0.69 -0.51 4.44 4.79 1j0gA20 PRO 85 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1j0gA20 PRO 85 HB3 -0.02 0.03 0.14 -0.04 2.02 2.14 1j0gA20 PRO 85 HG2 -0.01 0.00 0.13 -0.04 2.03 2.11 1j0gA20 PRO 85 HG3 -0.02 0.05 0.12 -0.04 2.03 2.13 1j0gA20 PRO 85 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 1j0gA20 PRO 85 HD3 -0.03 0.21 0.28 -0.04 3.65 4.07 1j0gA20 ARG 86 H -0.00 0.24 -0.25 -0.55 8.46 7.90 1j0gA20 ARG 86 HA -0.00 0.12 0.45 -0.75 4.34 4.15 1j0gA20 ARG 86 HB2 0.00 0.01 -0.25 -0.04 1.90 1.62 1j0gA20 ARG 86 HB3 0.00 -0.04 -0.13 -0.04 1.80 1.59 1j0gA20 ARG 86 HG2 0.00 -0.08 -0.26 -0.04 1.67 1.29 1j0gA20 ARG 86 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 1j0gA20 ARG 86 HD2 0.00 -0.00 -0.08 -0.04 3.22 3.10 1j0gA20 ARG 86 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.05 1j0gA20 ASP 87 H 0.00 0.20 0.02 -0.55 8.40 8.06 1j0gA20 ASP 87 HA -0.00 0.19 0.99 -0.75 4.63 5.05 1j0gA20 ASP 87 HB2 -0.00 0.09 -0.01 -0.04 2.71 2.74 1j0gA20 ASP 87 HB3 -0.00 0.02 0.18 -0.04 2.70 2.86 1j0gA20 ARG 88 H 0.00 0.23 -0.15 -0.55 8.46 7.98 1j0gA20 ARG 88 HA 0.00 0.21 0.77 -0.75 4.34 4.57 1j0gA20 ARG 88 HB2 0.00 0.01 -0.06 -0.04 1.90 1.81 1j0gA20 ARG 88 HB3 0.00 0.04 0.18 -0.04 1.80 1.97 1j0gA20 ARG 88 HG2 0.00 0.04 0.05 -0.04 1.67 1.72 1j0gA20 ARG 88 HG3 0.00 -0.04 -0.31 -0.04 1.67 1.28 1j0gA20 ARG 88 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 1j0gA20 ARG 88 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1j0gA20 VAL 89 H 0.00 0.05 -0.07 -0.55 8.24 7.67 1j0gA20 VAL 89 HA 0.00 0.21 0.74 -0.75 4.13 4.33 1j0gA20 VAL 89 HB -0.00 -0.05 0.15 -0.04 2.12 2.18 1j0gA20 VAL 89 HG13 -0.00 0.02 -0.23 -0.04 0.97 0.71 1j0gA20 VAL 89 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 1j0gA20 GLY 90 H -0.00 0.14 0.07 -0.55 8.43 8.09 1j0gA20 GLY 90 HA2 -0.00 0.04 0.25 -0.51 4.01 3.79 1j0gA20 GLY 90 HA3 0.00 0.14 0.83 -0.51 4.01 4.47 1j0gA20 SER 91 H -0.00 0.05 0.06 -0.55 8.46 8.03 1j0gA20 SER 91 HA -0.00 0.24 0.84 -0.75 4.49 4.82 1j0gA20 SER 91 HB2 -0.00 -0.06 -0.00 -0.04 3.95 3.85 1j0gA20 SER 91 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.90 1j0gA20 CYS 92 H -0.00 0.10 0.07 -0.55 8.50 8.12 1j0gA20 CYS 92 HA -0.00 0.18 0.33 -0.75 4.58 4.34 1j0gA20 CYS 92 HB2 -0.00 0.05 0.07 -0.04 2.97 3.05 1j0gA20 CYS 92 HB3 -0.00 0.01 0.06 -0.04 2.97 3.00