============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 15 1.000 -174.382 2.952-180.625 -99.200 -91.000 TYR 20 0.840 -183.252 6.985-169.316 -99.200 -91.000 TYR 33 0.840 -195.149 -0.157-162.777 -99.200 -91.000 PHE 35 1.000 -202.462 -0.640-168.273 -99.200 -91.000 PHE 36 1.000 -201.760 2.709-164.044 -99.200 -91.000 HIS 48 0.900 -202.702 4.510-151.903 -99.200 -91.000 TRP 60 1.040 -207.167 -11.905-153.751 -99.200 -91.000 TRP6 60 1.020 -205.694 -10.121-154.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b9oN1 ALA 2 HA 0.03 0.02 0.17 -0.75 4.34 3.81 2b9oN1 ALA 2 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 2b9oN1 ARG 3 H 0.03 0.13 0.08 -0.55 8.46 8.15 2b9oN1 ARG 3 HA 0.02 0.15 0.81 -0.75 4.34 4.56 2b9oN1 ARG 3 HB2 0.02 0.09 0.08 -0.04 1.90 2.05 2b9oN1 ARG 3 HB3 0.03 -0.03 0.14 -0.04 1.80 1.91 2b9oN1 ARG 3 HG2 0.02 -0.15 -0.02 -0.04 1.67 1.48 2b9oN1 ARG 3 HG3 0.02 -0.04 0.09 -0.04 1.67 1.69 2b9oN1 ARG 3 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2b9oN1 ARG 3 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 2b9oN1 LYS 4 H 0.02 0.20 0.15 -0.55 8.42 8.23 2b9oN1 LYS 4 HA 0.02 0.13 0.28 -0.75 4.32 4.00 2b9oN1 LYS 4 HB2 0.01 -0.03 0.13 -0.04 1.87 1.95 2b9oN1 LYS 4 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 2b9oN1 LYS 4 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 2b9oN1 LYS 4 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 2b9oN1 LYS 4 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2b9oN1 LYS 4 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2b9oN1 LYS 4 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2b9oN1 LYS 4 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2b9oN1 ALA 5 H 0.02 0.01 -0.28 -0.55 8.40 7.61 2b9oN1 ALA 5 HA 0.02 0.16 0.45 -0.75 4.34 4.21 2b9oN1 ALA 5 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 2b9oN1 LEU 6 H 0.04 0.15 -0.20 -0.55 8.37 7.82 2b9oN1 LEU 6 HA 0.07 0.17 0.44 -0.75 4.35 4.27 2b9oN1 LEU 6 HB2 0.08 0.05 0.07 -0.04 1.64 1.80 2b9oN1 LEU 6 HB3 0.13 0.01 0.16 -0.04 1.64 1.90 2b9oN1 LEU 6 HG 0.03 -0.09 -0.03 -0.04 1.64 1.51 2b9oN1 LEU 6 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2b9oN1 LEU 6 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 2b9oN1 ILE 7 H 0.04 0.27 -0.68 -0.55 8.25 7.32 2b9oN1 ILE 7 HA 0.01 0.05 0.60 -0.75 4.18 4.08 2b9oN1 ILE 7 HB 0.01 0.10 0.14 -0.04 1.89 2.09 2b9oN1 ILE 7 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.37 2b9oN1 ILE 7 HG13 0.03 0.04 -0.05 -0.04 1.21 1.18 2b9oN1 ILE 7 HG23 -0.01 -0.02 0.04 -0.04 0.93 0.90 2b9oN1 ILE 7 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 2b9oN1 GLU 8 H 0.07 0.55 -0.69 -0.55 8.60 7.98 2b9oN1 GLU 8 HA 0.01 0.15 0.72 -0.75 4.29 4.42 2b9oN1 GLU 8 HB2 0.04 0.03 0.09 -0.04 2.09 2.21 2b9oN1 GLU 8 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 2b9oN1 GLU 8 HG2 0.11 -0.02 -0.07 -0.04 2.34 2.32 2b9oN1 GLU 8 HG3 0.16 0.03 -0.13 -0.04 2.34 2.36 2b9oN1 LYS 9 H -0.11 0.11 -0.20 -0.55 8.42 7.67 2b9oN1 LYS 9 HA -0.26 0.05 0.41 -0.75 4.32 3.76 2b9oN1 LYS 9 HB2 -0.85 -0.02 0.02 -0.04 1.87 0.98 2b9oN1 LYS 9 HB3 -0.25 -0.06 0.04 -0.04 1.79 1.48 2b9oN1 LYS 9 HG2 -0.27 0.06 -0.08 -0.04 1.46 1.13 2b9oN1 LYS 9 HG3 -0.43 0.02 -0.31 -0.04 1.46 0.69 2b9oN1 LYS 9 HD2 -0.14 -0.04 -0.10 -0.04 1.69 1.37 2b9oN1 LYS 9 HD3 -0.12 -0.11 -0.19 -0.04 1.68 1.22 2b9oN1 LYS 9 HE2 -0.07 -0.09 -0.07 -0.04 2.99 2.71 2b9oN1 LYS 9 HE3 -0.09 0.29 0.11 -0.04 2.99 3.25 2b9oN1 ALA 10 H -0.08 0.11 -0.19 -0.55 8.40 7.70 2b9oN1 ALA 10 HA -0.05 0.19 0.68 -0.75 4.34 4.41 2b9oN1 ALA 10 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 2b9oN1 LYS 11 H -0.03 0.14 -0.63 -0.55 8.42 7.36 2b9oN1 LYS 11 HA -0.01 0.02 0.33 -0.75 4.32 3.90 2b9oN1 LYS 11 HB2 -0.00 0.09 0.07 -0.04 1.87 1.98 2b9oN1 LYS 11 HB3 -0.00 0.06 -0.05 -0.04 1.79 1.76 2b9oN1 LYS 11 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.43 2b9oN1 LYS 11 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 2b9oN1 LYS 11 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2b9oN1 LYS 11 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 2b9oN1 LYS 11 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2b9oN1 LYS 11 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2b9oN1 ARG 12 H -0.02 0.02 -1.07 -0.55 8.46 6.84 2b9oN1 ARG 12 HA -0.01 0.02 0.19 -0.75 4.34 3.79 2b9oN1 ARG 12 HB2 -0.01 0.10 -0.15 -0.04 1.90 1.80 2b9oN1 ARG 12 HB3 -0.01 -0.16 0.19 -0.04 1.80 1.78 2b9oN1 ARG 12 HG2 -0.01 0.17 -0.00 -0.04 1.67 1.78 2b9oN1 ARG 12 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.59 2b9oN1 ARG 12 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 2b9oN1 ARG 12 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2b9oN1 THR 13 H -0.02 0.06 0.15 -0.55 8.28 7.93 2b9oN1 THR 13 HA -0.04 -0.05 0.32 -0.75 4.39 3.87 2b9oN1 THR 13 HB -0.03 0.10 0.13 -0.04 4.32 4.48 2b9oN1 THR 13 HG23 -0.05 -0.03 0.03 -0.04 1.22 1.12 2b9oN1 PRO 14 HA -0.03 0.26 0.30 -0.51 4.44 4.46 2b9oN1 PRO 14 HB2 0.02 0.13 -0.26 -0.04 2.28 2.13 2b9oN1 PRO 14 HB3 0.02 0.08 -0.09 -0.04 2.02 1.99 2b9oN1 PRO 14 HG2 0.00 -0.11 -0.45 -0.04 2.03 1.43 2b9oN1 PRO 14 HG3 0.01 0.09 -0.12 -0.04 2.03 1.96 2b9oN1 PRO 14 HD2 -0.04 0.06 -0.09 -0.04 3.68 3.57 2b9oN1 PRO 14 HD3 -0.02 0.05 -0.19 -0.04 3.65 3.46 2b9oN1 LYS 15 H -0.15 0.08 -0.75 -0.55 8.42 7.05 2b9oN1 LYS 15 HA -0.32 0.00 0.28 -0.75 4.32 3.52 2b9oN1 LYS 15 HB2 -0.40 0.06 -0.13 -0.04 1.87 1.35 2b9oN1 LYS 15 HB3 -1.34 0.07 0.27 -0.04 1.79 0.75 2b9oN1 LYS 15 HG2 -0.96 -0.03 -0.02 -0.04 1.46 0.40 2b9oN1 LYS 15 HG3 -0.34 -0.02 0.04 -0.04 1.46 1.09 2b9oN1 LYS 15 HD2 -0.20 0.03 -0.02 -0.04 1.69 1.46 2b9oN1 LYS 15 HD3 -0.31 0.01 -0.01 -0.04 1.68 1.33 2b9oN1 LYS 15 HE2 -0.09 -0.01 -0.00 -0.04 2.99 2.85 2b9oN1 LYS 15 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2b9oN1 PHE 16 H -0.31 1.06 -0.32 -0.55 8.34 8.22 2b9oN1 PHE 16 HA 0.01 0.10 0.64 -0.75 4.62 4.62 2b9oN1 PHE 16 HB2 0.01 -0.05 0.05 -0.04 3.15 3.12 2b9oN1 PHE 16 HB3 0.01 0.01 0.06 -0.04 3.06 3.10 2b9oN1 PHE 16 HD2 0.01 0.05 -0.03 -0.04 7.28 7.26 2b9oN1 PHE 16 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 2b9oN1 PHE 16 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 2b9oN1 LYS 17 H 0.10 0.19 0.03 -0.55 8.42 8.19 2b9oN1 LYS 17 HA 0.04 0.03 0.19 -0.75 4.32 3.83 2b9oN1 LYS 17 HB2 0.04 0.05 0.09 -0.04 1.87 2.00 2b9oN1 LYS 17 HB3 0.04 0.00 0.11 -0.04 1.79 1.90 2b9oN1 LYS 17 HG2 0.06 -0.00 0.02 -0.04 1.46 1.49 2b9oN1 LYS 17 HG3 0.07 -0.02 -0.08 -0.04 1.46 1.38 2b9oN1 LYS 17 HD2 0.03 0.00 -0.07 -0.04 1.69 1.62 2b9oN1 LYS 17 HD3 0.04 0.03 -0.11 -0.04 1.68 1.60 2b9oN1 LYS 17 HE2 0.03 0.00 -0.00 -0.04 2.99 2.97 2b9oN1 LYS 17 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2b9oN1 VAL 18 H 0.13 0.07 -0.74 -0.55 8.24 7.15 2b9oN1 VAL 18 HA 0.06 0.18 0.55 -0.75 4.13 4.18 2b9oN1 VAL 18 HB 0.05 0.03 0.16 -0.04 2.12 2.32 2b9oN1 VAL 18 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2b9oN1 VAL 18 HG23 0.08 -0.02 -0.09 -0.04 0.95 0.88 2b9oN1 ARG 19 H 0.09 0.31 -0.02 -0.55 8.46 8.30 2b9oN1 ARG 19 HA 0.08 0.11 0.83 -0.75 4.34 4.60 2b9oN1 ARG 19 HB2 0.06 0.11 0.20 -0.04 1.90 2.23 2b9oN1 ARG 19 HB3 0.07 -0.04 0.08 -0.04 1.80 1.86 2b9oN1 ARG 19 HG2 0.14 -0.04 0.05 -0.04 1.67 1.77 2b9oN1 ARG 19 HG3 0.25 -0.03 0.10 -0.04 1.67 1.96 2b9oN1 ARG 19 HD2 -0.02 0.17 0.09 -0.04 3.22 3.42 2b9oN1 ARG 19 HD3 0.06 -0.04 0.04 -0.04 3.22 3.24 2b9oN1 ALA 20 H 0.08 0.05 -0.03 -0.55 8.40 7.96 2b9oN1 ALA 20 HA 0.21 0.09 0.59 -0.75 4.34 4.47 2b9oN1 ALA 20 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 2b9oN1 TYR 21 H 0.04 0.18 0.20 -0.55 8.29 8.16 2b9oN1 TYR 21 HA 0.01 0.18 0.72 -0.75 4.56 4.73 2b9oN1 TYR 21 HB2 0.01 -0.17 0.17 -0.04 3.06 3.03 2b9oN1 TYR 21 HB3 0.01 0.14 -0.08 -0.04 2.98 3.01 2b9oN1 TYR 21 HD2 0.01 -0.02 0.00 -0.04 7.15 7.11 2b9oN1 TYR 21 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 2b9oN1 THR 22 H 0.14 0.09 0.14 -0.55 8.28 8.10 2b9oN1 THR 22 HA -0.02 0.18 0.68 -0.75 4.39 4.48 2b9oN1 THR 22 HB 0.05 0.08 -0.07 -0.04 4.32 4.34 2b9oN1 THR 22 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 2b9oN1 ARG 23 H 0.08 0.03 0.06 -0.55 8.46 8.08 2b9oN1 ARG 23 HA 0.06 -0.04 0.36 -0.75 4.34 3.96 2b9oN1 ARG 23 HB2 -0.14 0.27 -0.10 -0.04 1.90 1.88 2b9oN1 ARG 23 HB3 -0.03 0.06 -0.06 -0.04 1.80 1.73 2b9oN1 ARG 23 HG2 0.08 -0.07 -0.03 -0.04 1.67 1.61 2b9oN1 ARG 23 HG3 -0.38 0.00 -0.15 -0.04 1.67 1.10 2b9oN1 ARG 23 HD2 0.00 0.03 -0.10 -0.04 3.22 3.12 2b9oN1 ARG 23 HD3 0.07 0.01 -0.20 -0.04 3.22 3.07 2b9oN1 CYS 24 H 0.05 0.40 0.09 -0.55 8.50 8.49 2b9oN1 CYS 24 HA 0.07 0.42 0.73 -0.75 4.58 5.05 2b9oN1 CYS 24 HB2 0.11 0.33 0.16 -0.04 2.97 3.53 2b9oN1 CYS 24 HB3 0.08 0.31 0.14 -0.04 2.97 3.45 2b9oN1 VAL 25 H 0.05 0.61 0.20 -0.55 8.24 8.55 2b9oN1 VAL 25 HA 0.01 0.11 0.22 -0.75 4.13 3.72 2b9oN1 VAL 25 HB 0.03 0.08 0.13 -0.04 2.12 2.31 2b9oN1 VAL 25 HG13 0.04 0.01 -0.06 -0.04 0.97 0.91 2b9oN1 VAL 25 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 2b9oN1 ARG 26 H 0.04 -0.20 -0.67 -0.55 8.46 7.08 2b9oN1 ARG 26 HA 0.03 0.33 1.03 -0.75 4.34 4.97 2b9oN1 ARG 26 HB2 0.04 0.08 -0.13 -0.04 1.90 1.85 2b9oN1 ARG 26 HB3 0.04 -0.19 0.12 -0.04 1.80 1.72 2b9oN1 ARG 26 HG2 0.03 0.00 -0.15 -0.04 1.67 1.51 2b9oN1 ARG 26 HG3 0.03 0.07 -0.01 -0.04 1.67 1.72 2b9oN1 ARG 26 HD2 0.04 0.09 -0.00 -0.04 3.22 3.30 2b9oN1 ARG 26 HD3 0.03 -0.16 0.03 -0.04 3.22 3.07 2b9oN1 CYS 27 H 0.04 -0.03 0.10 -0.55 8.50 8.06 2b9oN1 CYS 27 HA 0.03 0.25 0.22 -0.75 4.58 4.33 2b9oN1 CYS 27 HB2 0.03 0.11 0.18 -0.04 2.97 3.25 2b9oN1 CYS 27 HB3 0.03 0.08 0.11 -0.04 2.97 3.15 2b9oN1 GLY 28 H 0.03 0.18 -0.53 -0.55 8.43 7.57 2b9oN1 GLY 28 HA2 0.03 0.10 0.28 -0.51 4.01 3.90 2b9oN1 GLY 28 HA3 0.03 0.18 0.46 -0.51 4.01 4.17 2b9oN1 ARG 29 H 0.04 0.06 -0.59 -0.55 8.46 7.41 2b9oN1 ARG 29 HA 0.04 0.15 0.46 -0.75 4.34 4.24 2b9oN1 ARG 29 HB2 0.03 0.15 0.07 -0.04 1.90 2.12 2b9oN1 ARG 29 HB3 0.04 -0.17 0.00 -0.04 1.80 1.63 2b9oN1 ARG 29 HG2 0.03 -0.05 0.02 -0.04 1.67 1.64 2b9oN1 ARG 29 HG3 0.03 -0.38 0.07 -0.04 1.67 1.34 2b9oN1 ARG 29 HD2 0.03 0.08 0.08 -0.04 3.22 3.36 2b9oN1 ARG 29 HD3 0.02 0.09 0.05 -0.04 3.22 3.34 2b9oN1 ALA 30 H 0.06 0.21 0.19 -0.55 8.40 8.31 2b9oN1 ALA 30 HA 0.10 0.06 0.83 -0.75 4.34 4.57 2b9oN1 ALA 30 HB3 0.19 0.05 0.12 -0.04 1.41 1.73 2b9oN1 ARG 31 H 0.04 -0.06 -0.19 -0.55 8.46 7.69 2b9oN1 ARG 31 HA 0.01 0.21 0.38 -0.75 4.34 4.20 2b9oN1 ARG 31 HB2 0.02 -0.01 0.13 -0.04 1.90 1.99 2b9oN1 ARG 31 HB3 0.01 -0.28 0.22 -0.04 1.80 1.71 2b9oN1 ARG 31 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 2b9oN1 ARG 31 HG3 -0.01 0.06 -0.00 -0.04 1.67 1.68 2b9oN1 ARG 31 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2b9oN1 ARG 31 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2b9oN1 SER 32 H -0.01 0.08 0.07 -0.55 8.46 8.04 2b9oN1 SER 32 HA -0.11 0.21 0.52 -0.75 4.49 4.35 2b9oN1 SER 32 HB2 -0.16 0.07 0.12 -0.04 3.95 3.94 2b9oN1 SER 32 HB3 -0.06 0.07 0.13 -0.04 3.93 4.03 2b9oN1 VAL 33 H -0.07 0.60 0.18 -0.55 8.24 8.40 2b9oN1 VAL 33 HA 0.04 -0.00 0.58 -0.75 4.13 4.00 2b9oN1 VAL 33 HB 0.07 0.19 -0.44 -0.04 2.12 1.90 2b9oN1 VAL 33 HG13 0.06 -0.12 -0.51 -0.04 0.97 0.36 2b9oN1 VAL 33 HG23 0.04 0.06 -0.01 -0.04 0.95 1.00 2b9oN1 TYR 34 H 0.34 -0.03 -0.17 -0.55 8.29 7.88 2b9oN1 TYR 34 HA 0.07 0.24 0.36 -0.75 4.56 4.47 2b9oN1 TYR 34 HB2 0.14 -0.20 0.09 -0.04 3.06 3.05 2b9oN1 TYR 34 HB3 0.14 -0.24 0.23 -0.04 2.98 3.07 2b9oN1 TYR 34 HD2 0.05 0.00 -0.04 -0.04 7.15 7.12 2b9oN1 TYR 34 HE2 -0.03 0.01 0.00 -0.04 6.85 6.79 2b9oN1 ARG 35 H 0.34 -0.21 0.21 -0.55 8.46 8.25 2b9oN1 ARG 35 HA 0.12 0.26 0.61 -0.75 4.34 4.57 2b9oN1 ARG 35 HB2 0.12 -0.06 0.01 -0.04 1.90 1.94 2b9oN1 ARG 35 HB3 0.06 0.08 0.02 -0.04 1.80 1.91 2b9oN1 ARG 35 HG2 0.06 0.08 -0.01 -0.04 1.67 1.75 2b9oN1 ARG 35 HG3 0.09 0.03 -0.50 -0.04 1.67 1.25 2b9oN1 ARG 35 HD2 0.08 -0.06 -0.07 -0.04 3.22 3.13 2b9oN1 ARG 35 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 2b9oN1 PHE 36 H 0.37 -0.17 0.18 -0.55 8.34 8.17 2b9oN1 PHE 36 HA 0.03 0.20 0.46 -0.75 4.62 4.56 2b9oN1 PHE 36 HB2 0.13 -0.01 0.16 -0.04 3.15 3.39 2b9oN1 PHE 36 HB3 0.29 -0.15 0.19 -0.04 3.06 3.35 2b9oN1 PHE 36 HD2 -0.15 0.01 -0.21 -0.04 7.28 6.88 2b9oN1 PHE 36 HE2 -0.14 0.03 -0.03 -0.04 7.38 7.20 2b9oN1 PHE 36 HZ -0.06 0.03 -0.02 -0.04 7.32 7.22 2b9oN1 PHE 37 H 0.55 -0.03 0.07 -0.55 8.34 8.38 2b9oN1 PHE 37 HA 0.13 0.24 0.51 -0.75 4.62 4.75 2b9oN1 PHE 37 HB2 -0.12 -0.16 0.08 -0.04 3.15 2.91 2b9oN1 PHE 37 HB3 -0.03 0.07 -0.07 -0.04 3.06 2.98 2b9oN1 PHE 37 HD2 -0.14 -0.08 0.01 -0.04 7.28 7.03 2b9oN1 PHE 37 HE2 -0.42 0.02 -0.03 -0.04 7.38 6.92 2b9oN1 PHE 37 HZ -0.25 0.04 -0.03 -0.04 7.32 7.03 2b9oN1 GLY 38 H 0.27 -0.16 -0.42 -0.55 8.43 7.56 2b9oN1 GLY 38 HA2 0.16 0.09 -0.01 -0.51 4.01 3.74 2b9oN1 GLY 38 HA3 0.11 0.23 0.45 -0.51 4.01 4.29 2b9oN1 LEU 39 H 0.22 0.00 -0.19 -0.55 8.37 7.86 2b9oN1 LEU 39 HA 0.11 0.03 0.89 -0.75 4.35 4.62 2b9oN1 LEU 39 HB2 0.03 -0.06 -0.13 -0.04 1.64 1.45 2b9oN1 LEU 39 HB3 0.04 -0.03 -0.63 -0.04 1.64 0.98 2b9oN1 LEU 39 HG 0.16 0.15 -0.69 -0.04 1.64 1.22 2b9oN1 LEU 39 HD13 0.20 0.07 -0.06 -0.04 0.93 1.10 2b9oN1 LEU 39 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.81 2b9oN1 CYS 40 H 0.11 0.10 0.02 -0.55 8.50 8.17 2b9oN1 CYS 40 HA 0.12 0.24 0.31 -0.75 4.58 4.49 2b9oN1 CYS 40 HB2 0.06 -0.04 -0.03 -0.04 2.97 2.92 2b9oN1 CYS 40 HB3 0.07 0.29 -0.01 -0.04 2.97 3.28 2b9oN1 ARG 41 H 0.11 0.28 0.19 -0.55 8.46 8.48 2b9oN1 ARG 41 HA 0.21 0.15 0.26 -0.75 4.34 4.21 2b9oN1 ARG 41 HB2 0.09 0.06 0.12 -0.04 1.90 2.13 2b9oN1 ARG 41 HB3 0.10 0.10 0.22 -0.04 1.80 2.17 2b9oN1 ARG 41 HG2 0.04 -0.14 0.10 -0.04 1.67 1.63 2b9oN1 ARG 41 HG3 0.04 0.03 -0.11 -0.04 1.67 1.60 2b9oN1 ARG 41 HD2 0.04 0.06 0.02 -0.04 3.22 3.30 2b9oN1 ARG 41 HD3 0.02 -0.01 0.07 -0.04 3.22 3.26 2b9oN1 ILE 42 H 0.05 0.02 -0.36 -0.55 8.25 7.40 2b9oN1 ILE 42 HA 0.03 0.12 0.56 -0.75 4.18 4.14 2b9oN1 ILE 42 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 2b9oN1 ILE 42 HG12 0.03 0.11 0.03 -0.04 1.49 1.61 2b9oN1 ILE 42 HG13 0.04 -0.13 0.03 -0.04 1.21 1.10 2b9oN1 ILE 42 HG23 0.03 0.03 0.02 -0.04 0.93 0.97 2b9oN1 ILE 42 HD13 0.03 0.01 0.02 -0.04 0.88 0.90 2b9oN1 CYS 43 H 0.04 0.04 0.01 -0.55 8.50 8.04 2b9oN1 CYS 43 HA 0.03 0.11 0.43 -0.75 4.58 4.40 2b9oN1 CYS 43 HB2 0.05 0.12 0.07 -0.04 2.97 3.17 2b9oN1 CYS 43 HB3 0.04 -0.00 0.21 -0.04 2.97 3.17 2b9oN1 LEU 44 H 0.00 0.26 -0.86 -0.55 8.37 7.22 2b9oN1 LEU 44 HA -0.12 0.12 0.67 -0.75 4.35 4.27 2b9oN1 LEU 44 HB2 -0.26 -0.04 -0.05 -0.04 1.64 1.25 2b9oN1 LEU 44 HB3 -0.08 0.05 -0.10 -0.04 1.64 1.47 2b9oN1 LEU 44 HG -0.33 0.05 -0.44 -0.04 1.64 0.87 2b9oN1 LEU 44 HD13 -1.08 -0.03 -0.02 -0.04 0.93 -0.24 2b9oN1 LEU 44 HD23 -0.42 -0.01 0.00 -0.04 0.89 0.43 2b9oN1 ARG 45 H -0.04 0.39 0.16 -0.55 8.46 8.42 2b9oN1 ARG 45 HA -0.15 0.06 0.48 -0.75 4.34 3.98 2b9oN1 ARG 45 HB2 -0.02 0.01 0.16 -0.04 1.90 2.01 2b9oN1 ARG 45 HB3 0.02 -0.01 0.33 -0.04 1.80 2.10 2b9oN1 ARG 45 HG2 0.17 0.01 -0.20 -0.04 1.67 1.61 2b9oN1 ARG 45 HG3 0.18 -0.01 -0.00 -0.04 1.67 1.80 2b9oN1 ARG 45 HD2 0.09 0.01 0.01 -0.04 3.22 3.29 2b9oN1 ARG 45 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 2b9oN1 GLU 46 H 0.03 0.79 0.17 -0.55 8.60 9.05 2b9oN1 GLU 46 HA 0.12 0.04 0.39 -0.75 4.29 4.09 2b9oN1 GLU 46 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 2b9oN1 GLU 46 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 2b9oN1 GLU 46 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 2b9oN1 GLU 46 HG3 0.04 -0.01 0.10 -0.04 2.34 2.43 2b9oN1 LEU 47 H 0.00 0.19 -0.58 -0.55 8.37 7.43 2b9oN1 LEU 47 HA 0.03 0.09 0.60 -0.75 4.35 4.32 2b9oN1 LEU 47 HB2 0.03 0.15 -0.03 -0.04 1.64 1.75 2b9oN1 LEU 47 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 2b9oN1 LEU 47 HG 0.03 -0.04 -0.05 -0.04 1.64 1.55 2b9oN1 LEU 47 HD13 0.05 0.02 -0.00 -0.04 0.93 0.96 2b9oN1 LEU 47 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 2b9oN1 ALA 48 H -0.08 0.29 -0.23 -0.55 8.40 7.84 2b9oN1 ALA 48 HA -0.05 0.09 0.60 -0.75 4.34 4.22 2b9oN1 ALA 48 HB3 -0.24 0.03 0.09 -0.04 1.41 1.25 2b9oN1 HIS 49 H -0.04 0.32 -0.12 -0.55 8.41 8.02 2b9oN1 HIS 49 HA -0.01 0.11 0.57 -0.75 4.63 4.55 2b9oN1 HIS 49 HB2 -0.01 0.05 0.10 -0.04 3.26 3.37 2b9oN1 HIS 49 HB3 -0.01 -0.01 -0.00 -0.04 3.20 3.14 2b9oN1 HIS 49 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.80 2b9oN1 HIS 49 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2b9oN1 LYS 50 H 0.08 0.19 -0.16 -0.55 8.42 7.98 2b9oN1 LYS 50 HA 0.05 0.08 0.40 -0.75 4.32 4.09 2b9oN1 LYS 50 HB2 0.04 -0.02 0.11 -0.04 1.87 1.97 2b9oN1 LYS 50 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 2b9oN1 LYS 50 HG2 0.03 -0.02 0.05 -0.04 1.46 1.47 2b9oN1 LYS 50 HG3 0.06 0.02 0.10 -0.04 1.46 1.59 2b9oN1 LYS 50 HD2 0.03 -0.05 0.02 -0.04 1.69 1.66 2b9oN1 LYS 50 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 2b9oN1 LYS 50 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2b9oN1 LYS 50 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2b9oN1 GLY 51 H 0.02 0.14 -0.64 -0.55 8.43 7.41 2b9oN1 GLY 51 HA2 0.02 0.19 0.25 -0.51 4.01 3.95 2b9oN1 GLY 51 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 2b9oN1 GLN 52 H 0.03 0.08 -0.31 -0.55 8.47 7.72 2b9oN1 GLN 52 HA 0.02 0.09 0.43 -0.75 4.36 4.15 2b9oN1 GLN 52 HB2 0.03 -0.02 0.03 -0.04 2.15 2.15 2b9oN1 GLN 52 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 2b9oN1 GLN 52 HG2 0.02 0.00 -0.00 -0.04 2.40 2.38 2b9oN1 GLN 52 HG3 0.02 0.07 -0.12 -0.04 2.39 2.33 2b9oN1 GLN 52 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 2b9oN1 GLN 52 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2b9oN1 LEU 53 H 0.04 0.12 -0.28 -0.55 8.37 7.70 2b9oN1 LEU 53 HA 0.03 0.15 0.70 -0.75 4.35 4.47 2b9oN1 LEU 53 HB2 0.09 -0.03 0.04 -0.04 1.64 1.71 2b9oN1 LEU 53 HB3 0.10 0.02 0.01 -0.04 1.64 1.73 2b9oN1 LEU 53 HG 0.07 0.11 -0.10 -0.04 1.64 1.67 2b9oN1 LEU 53 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.92 2b9oN1 LEU 53 HD23 0.13 -0.00 -0.09 -0.04 0.89 0.88 2b9oN1 PRO 54 HA 0.01 0.08 0.42 -0.51 4.44 4.44 2b9oN1 PRO 54 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.22 2b9oN1 PRO 54 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2b9oN1 PRO 54 HG2 -0.02 -0.01 0.12 -0.04 2.03 2.08 2b9oN1 PRO 54 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2b9oN1 PRO 54 HD2 -0.00 0.02 0.26 -0.04 3.68 3.92 2b9oN1 PRO 54 HD3 0.00 0.32 0.24 -0.04 3.65 4.17 2b9oN1 GLY 55 H 0.01 0.18 0.10 -0.55 8.43 8.17 2b9oN1 GLY 55 HA2 0.01 -0.01 0.35 -0.51 4.01 3.84 2b9oN1 GLY 55 HA3 0.00 0.11 0.52 -0.51 4.01 4.13 2b9oN1 VAL 56 H 0.02 0.28 -0.85 -0.55 8.24 7.14 2b9oN1 VAL 56 HA 0.02 -0.04 0.40 -0.75 4.13 3.75 2b9oN1 VAL 56 HB 0.04 0.16 0.10 -0.04 2.12 2.38 2b9oN1 VAL 56 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.86 2b9oN1 VAL 56 HG23 0.18 -0.00 -0.07 -0.04 0.95 1.01 2b9oN1 ARG 57 H 0.00 0.14 0.32 -0.55 8.46 8.37 2b9oN1 ARG 57 HA 0.01 0.15 0.69 -0.75 4.34 4.43 2b9oN1 ARG 57 HB2 0.01 0.09 0.02 -0.04 1.90 1.98 2b9oN1 ARG 57 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 2b9oN1 ARG 57 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 2b9oN1 ARG 57 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2b9oN1 ARG 57 HD2 0.02 -0.02 0.00 -0.04 3.22 3.17 2b9oN1 ARG 57 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2b9oN1 LYS 58 H 0.02 0.14 0.13 -0.55 8.42 8.15 2b9oN1 LYS 58 HA 0.01 0.03 0.57 -0.75 4.32 4.17 2b9oN1 LYS 58 HB2 0.02 0.00 0.19 -0.04 1.87 2.04 2b9oN1 LYS 58 HB3 0.03 0.00 0.06 -0.04 1.79 1.84 2b9oN1 LYS 58 HG2 0.04 0.04 0.05 -0.04 1.46 1.55 2b9oN1 LYS 58 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 2b9oN1 LYS 58 HD2 0.02 -0.05 0.10 -0.04 1.69 1.72 2b9oN1 LYS 58 HD3 0.06 -0.04 0.02 -0.04 1.68 1.68 2b9oN1 LYS 58 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 2b9oN1 LYS 58 HE3 0.02 0.03 -0.16 -0.04 2.99 2.85 2b9oN1 ALA 59 H 0.04 0.09 0.21 -0.55 8.40 8.20 2b9oN1 ALA 59 HA 0.11 0.08 0.41 -0.75 4.34 4.19 2b9oN1 ALA 59 HB3 0.19 -0.00 0.07 -0.04 1.41 1.63 2b9oN1 SER 60 H 0.23 0.28 0.19 -0.55 8.46 8.61 2b9oN1 SER 60 HA 0.02 0.03 0.55 -0.75 4.49 4.34 2b9oN1 SER 60 HB2 0.07 0.02 -0.02 -0.04 3.95 3.99 2b9oN1 SER 60 HB3 0.02 -0.04 0.01 -0.04 3.93 3.89 2b9oN1 TRP 61 H -0.20 0.10 0.03 -0.55 7.97 7.36 2b9oN1 TRP 61 HA -0.00 0.13 0.12 -0.75 4.62 4.12 2b9oN1 TRP 61 HB2 -0.00 0.02 0.11 -0.04 3.23 3.32 2b9oN1 TRP 61 HB3 -0.00 0.18 0.02 -0.04 3.23 3.39 2b9oN1 TRP 61 HD1 0.00 0.01 0.02 -0.04 7.22 7.21 2b9oN1 TRP 61 HE1 0.00 0.00 -0.01 -0.04 10.20 10.16 2b9oN1 TRP 61 HE3 -0.01 -0.07 -0.44 -0.04 7.59 7.04 2b9oN1 TRP 61 HZ2 -0.00 0.00 -0.02 -0.04 7.44 7.38 2b9oN1 TRP 61 HZ3 -0.01 0.00 -0.12 -0.04 7.13 6.96 2b9oN1 TRP 61 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10