============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 41 0.840 23.832 20.216 43.985 -99.200 -91.000 PHE 46 1.000 23.156 15.884 30.126 -99.200 -91.000 HIS 50 0.900 26.507 12.158 29.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bx9B1 MET 1 HA -0.00 -0.07 0.19 -0.75 4.52 3.89 2bx9B1 MET 1 HB2 -0.00 -0.05 -0.14 -0.04 2.15 1.92 2bx9B1 MET 1 HB3 -0.00 0.03 0.01 -0.04 2.03 2.03 2bx9B1 MET 1 HG2 -0.00 0.03 -0.00 -0.04 2.63 2.61 2bx9B1 MET 1 HG3 -0.00 -0.05 -0.10 -0.04 2.56 2.37 2bx9B1 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2bx9B1 VAL 2 H -0.00 0.11 0.07 -0.55 8.24 7.86 2bx9B1 VAL 2 HA -0.00 0.10 0.27 -0.75 4.13 3.74 2bx9B1 VAL 2 HB -0.01 -0.02 0.13 -0.04 2.12 2.19 2bx9B1 VAL 2 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 2bx9B1 VAL 2 HG23 -0.01 0.00 0.05 -0.04 0.95 0.96 2bx9B1 ILE 3 H -0.00 0.08 -0.32 -0.55 8.25 7.46 2bx9B1 ILE 3 HA -0.00 0.10 0.88 -0.75 4.18 4.41 2bx9B1 ILE 3 HB -0.01 0.06 -0.16 -0.04 1.89 1.75 2bx9B1 ILE 3 HG12 -0.00 0.04 -0.35 -0.04 1.49 1.14 2bx9B1 ILE 3 HG13 -0.00 -0.00 -0.09 -0.04 1.21 1.08 2bx9B1 ILE 3 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.86 2bx9B1 ILE 3 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 2bx9B1 ALA 4 H -0.00 0.15 0.07 -0.55 8.40 8.07 2bx9B1 ALA 4 HA -0.00 0.20 0.56 -0.75 4.34 4.35 2bx9B1 ALA 4 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2bx9B1 THR 5 H -0.00 0.22 0.16 -0.55 8.28 8.11 2bx9B1 THR 5 HA -0.01 0.11 0.39 -0.75 4.39 4.12 2bx9B1 THR 5 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 2bx9B1 THR 5 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2bx9B1 ASP 6 H -0.00 0.08 -0.18 -0.55 8.40 7.74 2bx9B1 ASP 6 HA -0.01 0.33 0.52 -0.75 4.63 4.72 2bx9B1 ASP 6 HB2 -0.00 0.06 0.14 -0.04 2.71 2.86 2bx9B1 ASP 6 HB3 -0.00 0.00 0.09 -0.04 2.70 2.75 2bx9B1 ASP 7 H -0.00 0.29 -0.45 -0.55 8.40 7.69 2bx9B1 ASP 7 HA 0.00 0.10 0.61 -0.75 4.63 4.59 2bx9B1 ASP 7 HB2 -0.00 0.27 0.06 -0.04 2.71 3.00 2bx9B1 ASP 7 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.67 2bx9B1 LEU 8 H -0.01 0.35 -0.29 -0.55 8.37 7.88 2bx9B1 LEU 8 HA -0.02 -0.06 0.80 -0.75 4.35 4.32 2bx9B1 LEU 8 HB2 -0.02 0.14 0.09 -0.04 1.64 1.81 2bx9B1 LEU 8 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 2bx9B1 LEU 8 HG -0.01 0.01 -0.29 -0.04 1.64 1.31 2bx9B1 LEU 8 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 2bx9B1 LEU 8 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.59 2bx9B1 GLU 9 H -0.02 0.49 0.26 -0.55 8.60 8.79 2bx9B1 GLU 9 HA -0.04 0.19 0.85 -0.75 4.29 4.54 2bx9B1 GLU 9 HB2 -0.02 0.00 0.01 -0.04 2.09 2.04 2bx9B1 GLU 9 HB3 -0.02 -0.00 -0.14 -0.04 1.99 1.79 2bx9B1 GLU 9 HG2 -0.05 0.03 -0.18 -0.04 2.34 2.10 2bx9B1 GLU 9 HG3 -0.03 -0.05 -0.15 -0.04 2.34 2.06 2bx9B1 VAL 10 H -0.01 0.86 0.33 -0.55 8.24 8.87 2bx9B1 VAL 10 HA -0.00 0.17 0.88 -0.75 4.13 4.42 2bx9B1 VAL 10 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 2bx9B1 VAL 10 HG13 0.01 0.05 0.01 -0.04 0.97 1.00 2bx9B1 VAL 10 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2bx9B1 ALA 11 H 0.00 0.15 0.10 -0.55 8.40 8.10 2bx9B1 ALA 11 HA -0.00 0.12 0.58 -0.75 4.34 4.28 2bx9B1 ALA 11 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2bx9B1 CYS 12 H 0.00 0.47 0.21 -0.55 8.50 8.63 2bx9B1 CYS 12 HA 0.01 0.16 0.34 -0.75 4.58 4.34 2bx9B1 CYS 12 HB2 0.00 0.06 -0.55 -0.04 2.97 2.44 2bx9B1 CYS 12 HB3 0.00 -0.21 0.01 -0.04 2.97 2.73 2bx9B1 PRO 13 HA 0.00 0.16 0.38 -0.51 4.44 4.47 2bx9B1 PRO 13 HB2 0.01 0.06 -0.01 -0.04 2.28 2.29 2bx9B1 PRO 13 HB3 0.01 0.09 0.09 -0.04 2.02 2.16 2bx9B1 PRO 13 HG2 0.01 -0.05 0.08 -0.04 2.03 2.03 2bx9B1 PRO 13 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 2bx9B1 PRO 13 HD2 0.01 -0.02 0.17 -0.04 3.68 3.80 2bx9B1 PRO 13 HD3 0.01 0.33 0.22 -0.04 3.65 4.17 2bx9B1 LYS 14 H 0.01 0.05 -0.11 -0.55 8.42 7.81 2bx9B1 LYS 14 HA 0.00 0.19 0.42 -0.75 4.32 4.18 2bx9B1 LYS 14 HB2 0.01 0.08 0.06 -0.04 1.87 1.97 2bx9B1 LYS 14 HB3 0.01 -0.13 0.07 -0.04 1.79 1.69 2bx9B1 LYS 14 HG2 0.01 -0.09 -0.25 -0.04 1.46 1.08 2bx9B1 LYS 14 HG3 0.00 0.11 -0.13 -0.04 1.46 1.39 2bx9B1 LYS 14 HD2 0.01 0.08 -0.00 -0.04 1.69 1.73 2bx9B1 LYS 14 HD3 0.01 -0.20 0.00 -0.04 1.68 1.45 2bx9B1 LYS 14 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.87 2bx9B1 LYS 14 HE3 0.00 0.07 -0.05 -0.04 2.99 2.97 2bx9B1 CYS 15 H 0.00 -0.07 -0.20 -0.55 8.50 7.69 2bx9B1 CYS 15 HA 0.00 0.34 0.77 -0.75 4.58 4.94 2bx9B1 CYS 15 HB2 0.00 0.12 0.04 -0.04 2.97 3.09 2bx9B1 CYS 15 HB3 0.00 0.00 -0.17 -0.04 2.97 2.77 2bx9B1 GLU 16 H 0.00 0.21 -0.29 -0.55 8.60 7.98 2bx9B1 GLU 16 HA 0.00 0.18 0.32 -0.75 4.29 4.03 2bx9B1 GLU 16 HB2 0.00 0.12 -0.06 -0.04 2.09 2.11 2bx9B1 GLU 16 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 2bx9B1 GLU 16 HG2 0.00 0.02 -0.00 -0.04 2.34 2.32 2bx9B1 GLU 16 HG3 0.00 0.05 -0.27 -0.04 2.34 2.09 2bx9B1 ARG 17 H 0.00 0.01 0.03 -0.55 8.46 7.94 2bx9B1 ARG 17 HA -0.00 0.20 0.46 -0.75 4.34 4.25 2bx9B1 ARG 17 HB2 -0.00 0.10 -0.31 -0.04 1.90 1.65 2bx9B1 ARG 17 HB3 -0.00 0.04 0.20 -0.04 1.80 1.99 2bx9B1 ARG 17 HG2 -0.00 0.05 0.08 -0.04 1.67 1.75 2bx9B1 ARG 17 HG3 -0.00 -0.10 0.13 -0.04 1.67 1.66 2bx9B1 ARG 17 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.13 2bx9B1 ARG 17 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.20 2bx9B1 ALA 18 H 0.00 0.07 -0.56 -0.55 8.40 7.37 2bx9B1 ALA 18 HA -0.00 0.22 0.59 -0.75 4.34 4.39 2bx9B1 ALA 18 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2bx9B1 GLY 19 H 0.00 -0.10 -0.10 -0.55 8.43 7.68 2bx9B1 GLY 19 HA2 0.00 -0.27 0.06 -0.51 4.01 3.29 2bx9B1 GLY 19 HA3 0.00 0.42 0.34 -0.51 4.01 4.26 2bx9B1 GLU 20 H 0.00 0.19 -0.49 -0.55 8.60 7.75 2bx9B1 GLU 20 HA 0.00 0.13 0.77 -0.75 4.29 4.44 2bx9B1 GLU 20 HB2 0.00 0.01 -0.13 -0.04 2.09 1.93 2bx9B1 GLU 20 HB3 0.00 -0.10 -0.27 -0.04 1.99 1.58 2bx9B1 GLU 20 HG2 0.00 0.06 -0.27 -0.04 2.34 2.09 2bx9B1 GLU 20 HG3 0.00 0.00 -0.47 -0.04 2.34 1.83 2bx9B1 ILE 21 H 0.00 0.75 0.00 -0.55 8.25 8.46 2bx9B1 ILE 21 HA 0.00 0.13 0.73 -0.75 4.18 4.29 2bx9B1 ILE 21 HB 0.00 0.04 0.06 -0.04 1.89 1.95 2bx9B1 ILE 21 HG12 0.00 -0.16 -0.45 -0.04 1.49 0.84 2bx9B1 ILE 21 HG13 0.00 -0.05 -0.13 -0.04 1.21 0.99 2bx9B1 ILE 21 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 2bx9B1 ILE 21 HD13 0.00 0.06 0.02 -0.04 0.88 0.93 2bx9B1 GLU 22 H 0.00 0.20 0.02 -0.55 8.60 8.27 2bx9B1 GLU 22 HA 0.00 0.05 0.29 -0.75 4.29 3.88 2bx9B1 GLU 22 HB2 0.00 0.17 -0.21 -0.04 2.09 2.01 2bx9B1 GLU 22 HB3 0.00 0.01 0.25 -0.04 1.99 2.21 2bx9B1 GLU 22 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 2bx9B1 GLU 22 HG3 0.00 -0.03 -0.07 -0.04 2.34 2.19 2bx9B1 GLY 23 H 0.00 0.03 -0.47 -0.55 8.43 7.44 2bx9B1 GLY 23 HA2 0.00 -0.00 0.26 -0.51 4.01 3.76 2bx9B1 GLY 23 HA3 0.00 0.20 0.75 -0.51 4.01 4.44 2bx9B1 THR 24 H 0.00 0.25 -0.38 -0.55 8.28 7.61 2bx9B1 THR 24 HA 0.00 0.11 0.47 -0.75 4.39 4.22 2bx9B1 THR 24 HB 0.00 0.06 0.03 -0.04 4.32 4.37 2bx9B1 THR 24 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 2bx9B1 PRO 25 HA 0.00 0.13 0.50 -0.51 4.44 4.56 2bx9B1 PRO 25 HB2 0.00 0.00 -0.08 -0.04 2.28 2.17 2bx9B1 PRO 25 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2bx9B1 PRO 25 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 2bx9B1 PRO 25 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2bx9B1 PRO 25 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2bx9B1 PRO 25 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 2bx9B1 CYS 26 H 0.00 0.65 0.23 -0.55 8.50 8.83 2bx9B1 CYS 26 HA 0.00 0.18 0.35 -0.75 4.58 4.35 2bx9B1 CYS 26 HB2 0.00 0.04 -0.41 -0.04 2.97 2.57 2bx9B1 CYS 26 HB3 0.00 -0.04 -0.11 -0.04 2.97 2.79 2bx9B1 PRO 27 HA 0.01 0.15 0.42 -0.51 4.44 4.51 2bx9B1 PRO 27 HB2 0.01 0.01 0.01 -0.04 2.28 2.26 2bx9B1 PRO 27 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 2bx9B1 PRO 27 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 2bx9B1 PRO 27 HG3 0.00 0.15 0.09 -0.04 2.03 2.23 2bx9B1 PRO 27 HD2 0.01 -0.02 0.16 -0.04 3.68 3.79 2bx9B1 PRO 27 HD3 0.00 0.31 0.24 -0.04 3.65 4.16 2bx9B1 ALA 28 H 0.01 0.09 -0.10 -0.55 8.40 7.85 2bx9B1 ALA 28 HA 0.01 0.15 0.31 -0.75 4.34 4.06 2bx9B1 ALA 28 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2bx9B1 CYS 29 H 0.01 -0.02 -0.26 -0.55 8.50 7.68 2bx9B1 CYS 29 HA 0.03 0.30 0.78 -0.75 4.58 4.93 2bx9B1 CYS 29 HB2 0.01 0.27 0.07 -0.04 2.97 3.28 2bx9B1 CYS 29 HB3 0.01 -0.06 -0.14 -0.04 2.97 2.74 2bx9B1 SER 30 H 0.01 0.18 -0.42 -0.55 8.46 7.69 2bx9B1 SER 30 HA 0.01 0.15 0.33 -0.75 4.49 4.22 2bx9B1 SER 30 HB2 0.02 0.06 -0.07 -0.04 3.95 3.92 2bx9B1 SER 30 HB3 0.01 -0.00 0.15 -0.04 3.93 4.05 2bx9B1 GLY 31 H 0.01 0.14 -0.05 -0.55 8.43 7.98 2bx9B1 GLY 31 HA2 0.00 0.10 0.40 -0.51 4.01 4.01 2bx9B1 GLY 31 HA3 0.00 0.17 0.44 -0.51 4.01 4.11 2bx9B1 LYS 32 H 0.00 0.35 -0.46 -0.55 8.42 7.76 2bx9B1 LYS 32 HA -0.00 0.16 0.29 -0.75 4.32 4.01 2bx9B1 LYS 32 HB2 -0.00 0.10 0.19 -0.04 1.87 2.12 2bx9B1 LYS 32 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.69 2bx9B1 LYS 32 HG2 -0.00 0.13 0.05 -0.04 1.46 1.60 2bx9B1 LYS 32 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.46 2bx9B1 LYS 32 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 2bx9B1 LYS 32 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2bx9B1 LYS 32 HE2 -0.00 0.06 0.01 -0.04 2.99 3.01 2bx9B1 LYS 32 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2bx9B1 GLY 33 H 0.00 -0.02 -0.16 -0.55 8.43 7.71 2bx9B1 GLY 33 HA2 0.00 -0.26 0.17 -0.51 4.01 3.41 2bx9B1 GLY 33 HA3 -0.00 0.35 0.42 -0.51 4.01 4.27 2bx9B1 VAL 34 H -0.00 0.21 -0.12 -0.55 8.24 7.78 2bx9B1 VAL 34 HA -0.00 0.15 0.85 -0.75 4.13 4.38 2bx9B1 VAL 34 HB -0.01 0.05 -0.30 -0.04 2.12 1.82 2bx9B1 VAL 34 HG13 -0.03 -0.00 -0.27 -0.04 0.97 0.62 2bx9B1 VAL 34 HG23 -0.01 0.04 -0.25 -0.04 0.95 0.69 2bx9B1 ILE 35 H -0.00 0.80 0.28 -0.55 8.25 8.78 2bx9B1 ILE 35 HA 0.01 0.17 0.92 -0.75 4.18 4.53 2bx9B1 ILE 35 HB 0.02 0.00 0.02 -0.04 1.89 1.89 2bx9B1 ILE 35 HG12 0.03 0.11 -0.08 -0.04 1.49 1.51 2bx9B1 ILE 35 HG13 0.02 -0.16 -0.45 -0.04 1.21 0.58 2bx9B1 ILE 35 HG23 0.06 0.04 -0.10 -0.04 0.93 0.89 2bx9B1 ILE 35 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 2bx9B1 LEU 36 H -0.03 0.15 0.16 -0.55 8.37 8.11 2bx9B1 LEU 36 HA -0.11 0.26 0.77 -0.75 4.35 4.51 2bx9B1 LEU 36 HB2 -0.95 -0.02 0.09 -0.04 1.64 0.72 2bx9B1 LEU 36 HB3 -0.56 -0.01 0.04 -0.04 1.64 1.07 2bx9B1 LEU 36 HG -0.31 0.01 -0.00 -0.04 1.64 1.29 2bx9B1 LEU 36 HD13 -0.60 -0.00 -0.13 -0.04 0.93 0.16 2bx9B1 LEU 36 HD23 -0.14 0.00 -0.15 -0.04 0.89 0.56 2bx9B1 THR 37 H -0.03 0.57 0.26 -0.55 8.28 8.53 2bx9B1 THR 37 HA 0.08 0.17 0.65 -0.75 4.39 4.53 2bx9B1 THR 37 HB 0.03 -0.07 0.14 -0.04 4.32 4.38 2bx9B1 THR 37 HG23 0.01 0.07 -0.38 -0.04 1.22 0.88 2bx9B1 ALA 38 H 0.08 0.22 0.17 -0.55 8.40 8.31 2bx9B1 ALA 38 HA 0.15 0.10 0.45 -0.75 4.34 4.29 2bx9B1 ALA 38 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 2bx9B1 GLN 39 H 0.04 0.13 -0.13 -0.55 8.47 7.96 2bx9B1 GLN 39 HA 0.03 0.07 0.45 -0.75 4.36 4.15 2bx9B1 GLN 39 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 2bx9B1 GLN 39 HB3 0.01 0.22 0.14 -0.04 2.02 2.35 2bx9B1 GLN 39 HG2 0.00 0.05 -0.07 -0.04 2.40 2.34 2bx9B1 GLN 39 HG3 0.00 -0.02 -0.25 -0.04 2.39 2.08 2bx9B1 GLN 39 HE21 -0.01 0.03 0.02 -0.04 6.97 6.96 2bx9B1 GLN 39 HE22 0.01 -0.09 0.09 -0.04 7.69 7.66 2bx9B1 GLY 40 H 0.01 0.08 -0.17 -0.55 8.43 7.81 2bx9B1 GLY 40 HA2 -0.03 0.03 0.46 -0.51 4.01 3.96 2bx9B1 GLY 40 HA3 -0.09 0.14 0.41 -0.51 4.01 3.96 2bx9B1 TYR 41 H 0.11 0.61 -0.10 -0.55 8.29 8.35 2bx9B1 TYR 41 HA 0.02 0.03 0.52 -0.75 4.56 4.38 2bx9B1 TYR 41 HB2 0.02 0.07 0.12 -0.04 3.06 3.22 2bx9B1 TYR 41 HB3 0.02 -0.01 -0.02 -0.04 2.98 2.93 2bx9B1 TYR 41 HD2 0.01 0.02 -0.15 -0.04 7.15 7.00 2bx9B1 TYR 41 HE2 0.01 0.07 -0.01 -0.04 6.85 6.87 2bx9B1 THR 42 H 0.13 0.68 -0.02 -0.55 8.28 8.53 2bx9B1 THR 42 HA 0.10 -0.00 0.40 -0.75 4.39 4.13 2bx9B1 THR 42 HB 0.05 0.09 0.22 -0.04 4.32 4.63 2bx9B1 THR 42 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 2bx9B1 LEU 43 H 0.05 0.54 -0.12 -0.55 8.37 8.30 2bx9B1 LEU 43 HA 0.09 -0.00 0.42 -0.75 4.35 4.10 2bx9B1 LEU 43 HB2 0.03 0.16 0.19 -0.04 1.64 1.98 2bx9B1 LEU 43 HB3 0.04 -0.00 -0.02 -0.04 1.64 1.62 2bx9B1 LEU 43 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 2bx9B1 LEU 43 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2bx9B1 LEU 43 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 2bx9B1 LEU 44 H 0.05 0.54 -0.11 -0.55 8.37 8.31 2bx9B1 LEU 44 HA 0.05 -0.01 0.29 -0.75 4.35 3.93 2bx9B1 LEU 44 HB2 -0.03 0.02 0.13 -0.04 1.64 1.73 2bx9B1 LEU 44 HB3 0.01 0.04 0.21 -0.04 1.64 1.87 2bx9B1 LEU 44 HG 0.03 -0.00 -0.15 -0.04 1.64 1.48 2bx9B1 LEU 44 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2bx9B1 LEU 44 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 2bx9B1 ASP 45 H 0.13 0.81 -0.01 -0.55 8.40 8.79 2bx9B1 ASP 45 HA 0.07 0.00 0.41 -0.75 4.63 4.36 2bx9B1 ASP 45 HB2 0.13 0.13 0.10 -0.04 2.71 3.03 2bx9B1 ASP 45 HB3 0.09 -0.04 -0.01 -0.04 2.70 2.69 2bx9B1 PHE 46 H 0.25 0.54 -0.15 -0.55 8.34 8.43 2bx9B1 PHE 46 HA 0.13 0.01 0.45 -0.75 4.62 4.46 2bx9B1 PHE 46 HB2 0.07 -0.01 0.13 -0.04 3.15 3.30 2bx9B1 PHE 46 HB3 0.06 0.16 0.20 -0.04 3.06 3.43 2bx9B1 PHE 46 HD2 0.08 0.02 -0.04 -0.04 7.28 7.30 2bx9B1 PHE 46 HE2 -0.12 -0.01 -0.04 -0.04 7.38 7.16 2bx9B1 PHE 46 HZ -0.12 -0.01 -0.04 -0.04 7.32 7.11 2bx9B1 ILE 47 H 0.18 0.57 -0.08 -0.55 8.25 8.37 2bx9B1 ILE 47 HA -0.11 -0.03 0.40 -0.75 4.18 3.69 2bx9B1 ILE 47 HB 0.06 0.13 0.17 -0.04 1.89 2.21 2bx9B1 ILE 47 HG12 0.23 0.22 0.10 -0.04 1.49 2.00 2bx9B1 ILE 47 HG13 0.10 -0.05 0.00 -0.04 1.21 1.22 2bx9B1 ILE 47 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 2bx9B1 ILE 47 HD13 0.17 -0.02 -0.01 -0.04 0.88 0.98 2bx9B1 GLN 48 H 0.00 0.59 -0.06 -0.55 8.47 8.46 2bx9B1 GLN 48 HA -0.04 0.02 0.41 -0.75 4.36 3.99 2bx9B1 GLN 48 HB2 -0.00 0.05 0.12 -0.04 2.15 2.28 2bx9B1 GLN 48 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 2bx9B1 GLN 48 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.33 2bx9B1 GLN 48 HG3 0.02 0.25 0.09 -0.04 2.39 2.70 2bx9B1 GLN 48 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.88 2bx9B1 GLN 48 HE22 0.04 0.03 -0.13 -0.04 7.69 7.59 2bx9B1 LYS 49 H -0.13 0.37 -0.38 -0.55 8.42 7.74 2bx9B1 LYS 49 HA -0.19 0.04 0.51 -0.75 4.32 3.92 2bx9B1 LYS 49 HB2 -0.13 0.19 0.16 -0.04 1.87 2.05 2bx9B1 LYS 49 HB3 -0.44 0.05 0.11 -0.04 1.79 1.47 2bx9B1 LYS 49 HG2 -0.51 -0.03 0.00 -0.04 1.46 0.88 2bx9B1 LYS 49 HG3 -0.18 -0.03 0.06 -0.04 1.46 1.26 2bx9B1 LYS 49 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 2bx9B1 LYS 49 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2bx9B1 LYS 49 HE2 -0.10 0.00 -0.02 -0.04 2.99 2.83 2bx9B1 LYS 49 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2bx9B1 HIS 50 H -0.24 0.29 -0.10 -0.55 8.41 7.82 2bx9B1 HIS 50 HA -0.14 0.18 0.88 -0.75 4.63 4.80 2bx9B1 HIS 50 HB2 -0.62 0.06 0.05 -0.04 3.26 2.71 2bx9B1 HIS 50 HB3 -0.23 -0.10 0.06 -0.04 3.20 2.90 2bx9B1 HIS 50 HD2 -0.79 0.14 0.06 -0.04 6.97 6.33 2bx9B1 HIS 50 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 2bx9B1 LEU 51 H -0.10 0.51 0.06 -0.55 8.37 8.29 2bx9B1 LEU 51 HA -0.03 -0.11 0.42 -0.75 4.35 3.88 2bx9B1 LEU 51 HB2 -0.04 0.04 0.16 -0.04 1.64 1.77 2bx9B1 LEU 51 HB3 -0.04 0.06 0.11 -0.04 1.64 1.73 2bx9B1 LEU 51 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 2bx9B1 LEU 51 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2bx9B1 LEU 51 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 2bx9B1 ASN 52 H -0.01 0.06 0.21 -0.55 8.53 8.25 2bx9B1 ASN 52 HA -0.01 -0.02 0.35 -0.75 4.76 4.33 2bx9B1 ASN 52 HB2 -0.01 0.14 -0.17 -0.04 2.88 2.80 2bx9B1 ASN 52 HB3 -0.01 -0.01 0.16 -0.04 2.79 2.90 2bx9B1 ASN 52 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2bx9B1 ASN 52 HD22 -0.00 0.03 0.10 -0.04 7.74 7.83 2bx9B1 LYS 53 H -0.01 0.16 -0.22 -0.55 8.42 7.80 2bx9B1 LYS 53 HA -0.01 0.21 0.69 -0.75 4.32 4.45 2bx9B1 LYS 53 HB2 -0.01 0.13 -0.06 -0.04 1.87 1.88 2bx9B1 LYS 53 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.70 2bx9B1 LYS 53 HG2 -0.05 0.18 -0.42 -0.04 1.46 1.14 2bx9B1 LYS 53 HG3 -0.09 0.22 -0.14 -0.04 1.46 1.41 2bx9B1 LYS 53 HD2 -0.04 -0.08 0.01 -0.04 1.69 1.54 2bx9B1 LYS 53 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2bx9B1 LYS 53 HE2 -0.05 0.06 -0.04 -0.04 2.99 2.92 2bx9B1 LYS 53 HE3 -0.07 0.04 0.01 -0.04 2.99 2.93