============================================================================= 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 4 1.000 -4.917 4.435 2.824 -99.200 -91.000 TYR 5 0.840 2.738 5.445 5.955 -99.200 -91.000 PHE 25 1.000 1.043 -0.862 -1.752 -99.200 -91.000 TYR 35 0.840 3.747 5.030 -5.539 -99.200 -91.000 HIS 60 0.900 3.329 -0.342 8.748 -99.200 -91.000 TRP 61 1.040 -5.686 1.940 8.688 -99.200 -91.000 TRP6 61 1.020 -5.142 0.698 6.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfdA12 ALA 1 HA -0.02 -0.13 0.23 -0.75 4.34 3.66 1dfdA12 ALA 1 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 1dfdA12 ARG 2 H -0.00 0.02 0.10 -0.55 8.46 8.04 1dfdA12 ARG 2 HA 0.05 -0.12 0.42 -0.75 4.34 3.94 1dfdA12 ARG 2 HB2 0.04 -0.05 -0.42 -0.04 1.90 1.43 1dfdA12 ARG 2 HB3 -0.00 0.06 0.34 -0.04 1.80 2.16 1dfdA12 ARG 2 HG2 0.19 -0.01 0.00 -0.04 1.67 1.81 1dfdA12 ARG 2 HG3 0.24 0.01 0.02 -0.04 1.67 1.90 1dfdA12 ARG 2 HD2 0.20 -0.06 0.03 -0.04 3.22 3.35 1dfdA12 ARG 2 HD3 0.10 -0.03 0.01 -0.04 3.22 3.25 1dfdA12 LYS 3 H -0.05 0.25 0.18 -0.55 8.42 8.24 1dfdA12 LYS 3 HA -0.36 0.27 0.86 -0.75 4.32 4.34 1dfdA12 LYS 3 HB2 -0.17 -0.05 -0.03 -0.04 1.87 1.58 1dfdA12 LYS 3 HB3 -0.19 -0.08 0.10 -0.04 1.79 1.59 1dfdA12 LYS 3 HG2 -0.37 0.01 0.08 -0.04 1.46 1.14 1dfdA12 LYS 3 HG3 -0.65 0.09 0.16 -0.04 1.46 1.01 1dfdA12 LYS 3 HD2 -0.25 0.15 -0.05 -0.04 1.69 1.50 1dfdA12 LYS 3 HD3 -0.19 -0.15 -0.06 -0.04 1.68 1.24 1dfdA12 LYS 3 HE2 -0.33 0.03 0.03 -0.04 2.99 2.68 1dfdA12 LYS 3 HE3 -0.21 0.04 -0.00 -0.04 2.99 2.78 1dfdA12 PHE 4 H -0.55 0.26 0.18 -0.55 8.34 7.68 1dfdA12 PHE 4 HA 0.20 -0.03 0.27 -0.75 4.62 4.30 1dfdA12 PHE 4 HB2 -0.25 0.05 -0.01 -0.04 3.15 2.90 1dfdA12 PHE 4 HB3 -1.42 0.22 -0.01 -0.04 3.06 1.80 1dfdA12 PHE 4 HD2 -0.56 0.08 -0.51 -0.04 7.28 6.25 1dfdA12 PHE 4 HE2 -0.27 -0.02 -0.14 -0.04 7.38 6.91 1dfdA12 PHE 4 HZ -0.19 0.05 0.00 -0.04 7.32 7.14 1dfdA12 TYR 5 H 0.46 0.63 0.29 -0.55 8.29 9.12 1dfdA12 TYR 5 HA 0.09 0.02 0.38 -0.75 4.56 4.30 1dfdA12 TYR 5 HB2 -0.02 -0.05 0.29 -0.04 3.06 3.24 1dfdA12 TYR 5 HB3 -0.07 0.19 0.03 -0.04 2.98 3.09 1dfdA12 TYR 5 HD2 0.09 -0.06 -0.15 -0.04 7.15 6.99 1dfdA12 TYR 5 HE2 0.12 0.09 -0.07 -0.04 6.85 6.94 1dfdA12 VAL 6 H 0.03 0.19 0.26 -0.55 8.24 8.17 1dfdA12 VAL 6 HA -0.30 0.23 1.09 -0.75 4.13 4.40 1dfdA12 VAL 6 HB 0.11 0.00 -0.11 -0.04 2.12 2.08 1dfdA12 VAL 6 HG13 0.15 0.08 -0.19 -0.04 0.97 0.96 1dfdA12 VAL 6 HG23 -0.79 -0.07 -0.38 -0.04 0.95 -0.33 1dfdA12 ASP 7 H 0.02 0.25 0.04 -0.55 8.40 8.16 1dfdA12 ASP 7 HA 0.12 0.19 0.96 -0.75 4.63 5.15 1dfdA12 ASP 7 HB2 0.10 0.20 0.13 -0.04 2.71 3.10 1dfdA12 ASP 7 HB3 0.10 -0.17 0.29 -0.04 2.70 2.89 1dfdA12 GLN 8 H 0.15 0.23 -0.01 -0.55 8.47 8.29 1dfdA12 GLN 8 HA 0.12 -0.00 0.37 -0.75 4.36 4.09 1dfdA12 GLN 8 HB2 0.10 -0.01 0.14 -0.04 2.15 2.35 1dfdA12 GLN 8 HB3 0.09 0.07 0.09 -0.04 2.02 2.23 1dfdA12 GLN 8 HG2 0.23 0.15 -0.28 -0.04 2.40 2.46 1dfdA12 GLN 8 HG3 0.28 -0.08 0.11 -0.04 2.39 2.66 1dfdA12 GLN 8 HE21 0.23 -0.15 -0.13 -0.04 6.97 6.88 1dfdA12 GLN 8 HE22 0.23 0.07 0.03 -0.04 7.69 7.98 1dfdA12 ASP 9 H 0.08 0.89 -0.31 -0.55 8.40 8.51 1dfdA12 ASP 9 HA 0.05 0.27 0.89 -0.75 4.63 5.08 1dfdA12 ASP 9 HB2 0.07 -0.09 -0.07 -0.04 2.71 2.58 1dfdA12 ASP 9 HB3 0.05 0.01 0.01 -0.04 2.70 2.74 1dfdA12 GLU 10 H 0.06 0.15 0.25 -0.55 8.60 8.51 1dfdA12 GLU 10 HA 0.03 0.21 0.64 -0.75 4.29 4.41 1dfdA12 GLU 10 HB2 0.05 -0.02 0.12 -0.04 2.09 2.20 1dfdA12 GLU 10 HB3 0.03 -0.10 -0.09 -0.04 1.99 1.79 1dfdA12 GLU 10 HG2 0.03 0.05 -0.01 -0.04 2.34 2.38 1dfdA12 GLU 10 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 1dfdA12 CYS 11 H 0.04 -0.01 -0.25 -0.55 8.50 7.73 1dfdA12 CYS 11 HA -0.00 -0.14 0.40 -0.75 4.58 4.09 1dfdA12 CYS 11 HB2 0.04 -0.06 0.04 -0.04 2.97 2.94 1dfdA12 CYS 11 HB3 0.03 0.16 -0.03 -0.04 2.97 3.08 1dfdA12 ILE 12 H -0.03 -0.10 0.14 -0.55 8.25 7.72 1dfdA12 ILE 12 HA -0.01 0.33 0.80 -0.75 4.18 4.55 1dfdA12 ILE 12 HB -0.02 0.01 0.21 -0.04 1.89 2.05 1dfdA12 ILE 12 HG12 -0.02 0.04 0.17 -0.04 1.49 1.64 1dfdA12 ILE 12 HG13 -0.04 -0.20 0.25 -0.04 1.21 1.18 1dfdA12 ILE 12 HG23 -0.01 0.05 -0.01 -0.04 0.93 0.93 1dfdA12 ILE 12 HD13 -0.02 0.03 0.08 -0.04 0.88 0.93 1dfdA12 ALA 13 H -0.03 0.08 0.15 -0.55 8.40 8.06 1dfdA12 ALA 13 HA -0.04 0.28 0.82 -0.75 4.34 4.65 1dfdA12 ALA 13 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1dfdA12 CYS 14 H -0.05 0.01 0.07 -0.55 8.50 7.98 1dfdA12 CYS 14 HA -0.04 0.27 0.89 -0.75 4.58 4.94 1dfdA12 CYS 14 HB2 -0.04 0.11 0.13 -0.04 2.97 3.13 1dfdA12 CYS 14 HB3 -0.04 -0.02 0.15 -0.04 2.97 3.03 1dfdA12 GLU 15 H -0.05 0.26 0.12 -0.55 8.60 8.38 1dfdA12 GLU 15 HA -0.14 0.14 0.76 -0.75 4.29 4.29 1dfdA12 GLU 15 HB2 -0.05 0.01 0.10 -0.04 2.09 2.11 1dfdA12 GLU 15 HB3 -0.06 0.05 -0.03 -0.04 1.99 1.91 1dfdA12 GLU 15 HG2 -0.04 -0.02 -0.05 -0.04 2.34 2.19 1dfdA12 GLU 15 HG3 -0.03 0.08 -0.03 -0.04 2.34 2.32 1dfdA12 SER 16 H -0.07 0.06 -0.25 -0.55 8.46 7.65 1dfdA12 SER 16 HA -0.03 0.09 0.33 -0.75 4.49 4.13 1dfdA12 SER 16 HB2 -0.05 -0.07 0.16 -0.04 3.95 3.95 1dfdA12 SER 16 HB3 -0.03 0.17 0.02 -0.04 3.93 4.05 1dfdA12 CYS 17 H -0.10 0.10 -0.09 -0.55 8.50 7.87 1dfdA12 CYS 17 HA 0.05 0.11 0.35 -0.75 4.58 4.34 1dfdA12 CYS 17 HB2 0.40 0.03 -0.13 -0.04 2.97 3.23 1dfdA12 CYS 17 HB3 0.00 0.11 0.03 -0.04 2.97 3.07 1dfdA12 VAL 18 H -0.19 -0.04 -0.53 -0.55 8.24 6.92 1dfdA12 VAL 18 HA 0.09 0.06 0.12 -0.75 4.13 3.65 1dfdA12 VAL 18 HB -0.05 0.20 0.06 -0.04 2.12 2.30 1dfdA12 VAL 18 HG13 0.03 0.06 -0.04 -0.04 0.97 0.98 1dfdA12 VAL 18 HG23 -0.17 -0.09 -0.12 -0.04 0.95 0.53 1dfdA12 GLU 19 H -0.01 0.61 -0.44 -0.55 8.60 8.21 1dfdA12 GLU 19 HA 0.01 0.05 0.55 -0.75 4.29 4.15 1dfdA12 GLU 19 HB2 -0.01 0.18 0.21 -0.04 2.09 2.43 1dfdA12 GLU 19 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 1dfdA12 GLU 19 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 1dfdA12 GLU 19 HG3 -0.01 -0.07 -0.02 -0.04 2.34 2.19 1dfdA12 ILE 20 H 0.03 0.38 -0.04 -0.55 8.25 8.06 1dfdA12 ILE 20 HA 0.02 0.06 0.51 -0.75 4.18 4.01 1dfdA12 ILE 20 HB 0.05 -0.01 0.10 -0.04 1.89 1.99 1dfdA12 ILE 20 HG12 0.01 -0.03 -0.16 -0.04 1.49 1.27 1dfdA12 ILE 20 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.05 1dfdA12 ILE 20 HG23 0.03 0.00 0.05 -0.04 0.93 0.96 1dfdA12 ILE 20 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1dfdA12 ALA 21 H 0.05 0.21 -1.15 -0.55 8.40 6.96 1dfdA12 ALA 21 HA 0.03 0.06 0.30 -0.75 4.34 3.98 1dfdA12 ALA 21 HB3 0.06 -0.07 -0.11 -0.04 1.41 1.25 1dfdA12 PRO 22 HA 0.06 0.13 0.56 -0.51 4.44 4.68 1dfdA12 PRO 22 HB2 0.03 -0.04 0.27 -0.04 2.28 2.50 1dfdA12 PRO 22 HB3 0.03 0.03 0.20 -0.04 2.02 2.24 1dfdA12 PRO 22 HG2 0.02 -0.01 0.13 -0.04 2.03 2.14 1dfdA12 PRO 22 HG3 0.02 0.03 0.15 -0.04 2.03 2.19 1dfdA12 PRO 22 HD2 0.03 0.04 0.01 -0.04 3.68 3.71 1dfdA12 PRO 22 HD3 0.03 0.34 -0.02 -0.04 3.65 3.95 1dfdA12 GLY 23 H 0.09 0.44 0.25 -0.55 8.43 8.67 1dfdA12 GLY 23 HA2 0.05 0.03 0.40 -0.51 4.01 3.99 1dfdA12 GLY 23 HA3 0.04 0.14 0.35 -0.51 4.01 4.03 1dfdA12 ALA 24 H 0.06 0.24 -0.03 -0.55 8.40 8.11 1dfdA12 ALA 24 HA -0.00 -0.04 0.78 -0.75 4.34 4.32 1dfdA12 ALA 24 HB3 0.02 -0.06 -0.19 -0.04 1.41 1.14 1dfdA12 PHE 25 H 0.18 0.34 0.16 -0.55 8.34 8.47 1dfdA12 PHE 25 HA 0.05 0.36 0.80 -0.75 4.62 5.08 1dfdA12 PHE 25 HB2 0.02 0.07 -0.13 -0.04 3.15 3.06 1dfdA12 PHE 25 HB3 0.04 -0.04 -0.24 -0.04 3.06 2.78 1dfdA12 PHE 25 HD2 0.08 0.07 -0.21 -0.04 7.28 7.17 1dfdA12 PHE 25 HE2 0.06 0.10 -0.67 -0.04 7.38 6.83 1dfdA12 PHE 25 HZ 0.02 -0.03 -0.26 -0.04 7.32 7.01 1dfdA12 ALA 26 H 0.69 0.03 0.17 -0.55 8.40 8.75 1dfdA12 ALA 26 HA 0.11 -0.01 0.44 -0.75 4.34 4.13 1dfdA12 ALA 26 HB3 0.23 0.05 -0.13 -0.04 1.41 1.52 1dfdA12 MET 27 H 0.00 0.10 0.02 -0.55 8.47 8.04 1dfdA12 MET 27 HA -0.03 0.16 -0.77 -0.75 4.52 3.13 1dfdA12 MET 27 HB2 -0.04 0.04 -0.17 -0.04 2.15 1.94 1dfdA12 MET 27 HB3 -0.05 0.08 -0.29 -0.04 2.03 1.73 1dfdA12 MET 27 HG2 -0.08 -0.03 -0.13 -0.04 2.63 2.35 1dfdA12 MET 27 HG3 -0.08 -0.16 -0.03 -0.04 2.56 2.25 1dfdA12 MET 27 HE3 -0.06 0.08 -0.41 -0.04 2.10 1.67 1dfdA12 ASP 28 H -0.13 0.05 0.09 -0.55 8.40 7.86 1dfdA12 ASP 28 HA -0.16 0.33 0.92 -0.75 4.63 4.97 1dfdA12 ASP 28 HB2 -0.59 0.16 -0.00 -0.04 2.71 2.24 1dfdA12 ASP 28 HB3 -0.22 -0.48 0.06 -0.04 2.70 2.03 1dfdA12 PRO 29 HA -0.04 0.19 0.54 -0.51 4.44 4.62 1dfdA12 PRO 29 HB2 -0.02 0.08 0.03 -0.04 2.28 2.32 1dfdA12 PRO 29 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 1dfdA12 PRO 29 HG2 -0.03 0.06 0.05 -0.04 2.03 2.06 1dfdA12 PRO 29 HG3 -0.03 0.09 0.06 -0.04 2.03 2.12 1dfdA12 PRO 29 HD2 -0.09 0.04 0.25 -0.04 3.68 3.84 1dfdA12 PRO 29 HD3 -0.08 0.25 0.22 -0.04 3.65 4.01 1dfdA12 GLU 30 H -0.08 0.06 -0.07 -0.55 8.60 7.96 1dfdA12 GLU 30 HA -0.02 0.21 0.66 -0.75 4.29 4.39 1dfdA12 GLU 30 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 1dfdA12 GLU 30 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.92 1dfdA12 GLU 30 HG2 -0.01 0.05 0.09 -0.04 2.34 2.44 1dfdA12 GLU 30 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 1dfdA12 ILE 31 H -0.09 -0.12 -0.19 -0.55 8.25 7.31 1dfdA12 ILE 31 HA -0.01 0.28 0.77 -0.75 4.18 4.47 1dfdA12 ILE 31 HB 0.01 0.09 0.11 -0.04 1.89 2.05 1dfdA12 ILE 31 HG12 -0.16 -0.13 0.04 -0.04 1.49 1.20 1dfdA12 ILE 31 HG13 -0.17 -0.15 0.08 -0.04 1.21 0.92 1dfdA12 ILE 31 HG23 0.03 0.00 -0.04 -0.04 0.93 0.89 1dfdA12 ILE 31 HD13 -0.20 0.02 -0.05 -0.04 0.88 0.62 1dfdA12 GLU 32 H -0.05 -0.16 -0.55 -0.55 8.60 7.29 1dfdA12 GLU 32 HA -0.04 0.09 0.40 -0.75 4.29 3.99 1dfdA12 GLU 32 HB2 -0.02 0.02 -0.37 -0.04 2.09 1.68 1dfdA12 GLU 32 HB3 -0.02 0.00 0.20 -0.04 1.99 2.14 1dfdA12 GLU 32 HG2 -0.03 -0.03 0.10 -0.04 2.34 2.34 1dfdA12 GLU 32 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 1dfdA12 LYS 33 H -0.06 -0.18 -0.56 -0.55 8.42 7.07 1dfdA12 LYS 33 HA -0.03 0.07 0.53 -0.75 4.32 4.14 1dfdA12 LYS 33 HB2 0.01 0.37 -0.09 -0.04 1.87 2.12 1dfdA12 LYS 33 HB3 0.03 -0.15 -0.05 -0.04 1.79 1.58 1dfdA12 LYS 33 HG2 -0.01 -0.34 -0.16 -0.04 1.46 0.91 1dfdA12 LYS 33 HG3 -0.01 0.38 0.30 -0.04 1.46 2.08 1dfdA12 LYS 33 HD2 0.02 0.09 -0.04 -0.04 1.69 1.72 1dfdA12 LYS 33 HD3 0.01 0.28 -0.07 -0.04 1.68 1.86 1dfdA12 LYS 33 HE2 -0.00 -0.06 0.04 -0.04 2.99 2.92 1dfdA12 LYS 33 HE3 -0.00 0.13 -0.08 -0.04 2.99 2.99 1dfdA12 ALA 34 H -0.08 0.15 0.03 -0.55 8.40 7.95 1dfdA12 ALA 34 HA 0.04 0.00 -0.31 -0.75 4.34 3.31 1dfdA12 ALA 34 HB3 -0.70 0.01 -0.07 -0.04 1.41 0.60 1dfdA12 TYR 35 H 0.81 0.03 0.07 -0.55 8.29 8.64 1dfdA12 TYR 35 HA 0.42 0.01 0.57 -0.75 4.56 4.81 1dfdA12 TYR 35 HB2 0.14 -0.03 0.01 -0.04 3.06 3.14 1dfdA12 TYR 35 HB3 0.15 0.14 -0.24 -0.04 2.98 2.99 1dfdA12 TYR 35 HD2 0.15 -0.12 0.13 -0.04 7.15 7.27 1dfdA12 TYR 35 HE2 0.07 0.00 -0.04 -0.04 6.85 6.84 1dfdA12 VAL 36 H -0.08 0.08 0.06 -0.55 8.24 7.75 1dfdA12 VAL 36 HA -0.32 0.39 0.68 -0.75 4.13 4.13 1dfdA12 VAL 36 HB -0.20 -0.20 0.14 -0.04 2.12 1.82 1dfdA12 VAL 36 HG13 0.10 0.02 -0.12 -0.04 0.97 0.93 1dfdA12 VAL 36 HG23 -0.68 0.01 -0.26 -0.04 0.95 -0.03 1dfdA12 LYS 37 H -0.43 0.69 0.31 -0.55 8.42 8.43 1dfdA12 LYS 37 HA -0.32 0.15 0.88 -0.75 4.32 4.28 1dfdA12 LYS 37 HB2 -0.22 -0.02 0.05 -0.04 1.87 1.64 1dfdA12 LYS 37 HB3 -1.56 -0.03 -0.06 -0.04 1.79 0.09 1dfdA12 LYS 37 HG2 -0.40 0.07 -0.02 -0.04 1.46 1.07 1dfdA12 LYS 37 HG3 -0.18 -0.04 0.10 -0.04 1.46 1.30 1dfdA12 LYS 37 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.53 1dfdA12 LYS 37 HD3 0.13 -0.05 -0.05 -0.04 1.68 1.66 1dfdA12 LYS 37 HE2 0.26 -0.04 -0.05 -0.04 2.99 3.12 1dfdA12 LYS 37 HE3 0.32 0.03 -0.10 -0.04 2.99 3.21 1dfdA12 ASP 38 H -0.12 0.29 0.21 -0.55 8.40 8.22 1dfdA12 ASP 38 HA -0.06 0.21 0.98 -0.75 4.63 5.01 1dfdA12 ASP 38 HB2 -0.02 0.06 0.00 -0.04 2.71 2.71 1dfdA12 ASP 38 HB3 -0.00 0.36 0.23 -0.04 2.70 3.25 1dfdA12 VAL 39 H -0.07 0.29 -0.13 -0.55 8.24 7.77 1dfdA12 VAL 39 HA 0.32 0.04 0.28 -0.75 4.13 4.02 1dfdA12 VAL 39 HB -0.03 0.06 -0.02 -0.04 2.12 2.09 1dfdA12 VAL 39 HG13 -0.62 0.01 -0.01 -0.04 0.97 0.30 1dfdA12 VAL 39 HG23 -0.13 0.01 0.02 -0.04 0.95 0.81 1dfdA12 GLU 40 H -0.02 0.06 -0.29 -0.55 8.60 7.80 1dfdA12 GLU 40 HA 0.02 0.07 0.28 -0.75 4.29 3.90 1dfdA12 GLU 40 HB2 -0.02 -0.06 0.01 -0.04 2.09 1.99 1dfdA12 GLU 40 HB3 -0.00 0.06 -0.12 -0.04 1.99 1.88 1dfdA12 GLU 40 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1dfdA12 GLU 40 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1dfdA12 GLY 41 H 0.01 0.38 -0.64 -0.55 8.43 7.63 1dfdA12 GLY 41 HA2 0.02 0.01 0.23 -0.51 4.01 3.76 1dfdA12 GLY 41 HA3 0.02 -0.08 -0.13 -0.51 4.01 3.31 1dfdA12 ALA 42 H 0.03 0.59 -0.49 -0.55 8.40 7.98 1dfdA12 ALA 42 HA 0.00 0.11 0.72 -0.75 4.34 4.42 1dfdA12 ALA 42 HB3 -0.02 -0.04 -0.07 -0.04 1.41 1.24 1dfdA12 SER 43 H -0.01 0.12 0.12 -0.55 8.46 8.15 1dfdA12 SER 43 HA 0.00 0.18 0.45 -0.75 4.49 4.37 1dfdA12 SER 43 HB2 0.00 -0.20 0.02 -0.04 3.95 3.73 1dfdA12 SER 43 HB3 0.01 0.08 0.15 -0.04 3.93 4.12 1dfdA12 GLN 44 H -0.00 0.20 0.19 -0.55 8.47 8.31 1dfdA12 GLN 44 HA -0.23 0.15 0.45 -0.75 4.36 3.98 1dfdA12 GLN 44 HB2 0.02 -0.01 0.20 -0.04 2.15 2.32 1dfdA12 GLN 44 HB3 0.07 0.03 -0.02 -0.04 2.02 2.06 1dfdA12 GLN 44 HG2 -0.07 0.08 0.01 -0.04 2.40 2.38 1dfdA12 GLN 44 HG3 -0.13 -0.01 0.01 -0.04 2.39 2.22 1dfdA12 GLN 44 HE21 0.00 0.03 0.07 -0.04 6.97 7.04 1dfdA12 GLN 44 HE22 -0.01 0.01 0.06 -0.04 7.69 7.72 1dfdA12 GLU 45 H 0.03 0.14 -0.02 -0.55 8.60 8.20 1dfdA12 GLU 45 HA 0.09 0.09 0.35 -0.75 4.29 4.07 1dfdA12 GLU 45 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 1dfdA12 GLU 45 HB3 0.03 0.07 0.06 -0.04 1.99 2.11 1dfdA12 GLU 45 HG2 0.06 -0.06 0.05 -0.04 2.34 2.35 1dfdA12 GLU 45 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 1dfdA12 GLU 46 H -0.00 0.01 -1.02 -0.55 8.60 7.04 1dfdA12 GLU 46 HA 0.01 0.13 0.69 -0.75 4.29 4.37 1dfdA12 GLU 46 HB2 -0.02 0.06 0.08 -0.04 2.09 2.17 1dfdA12 GLU 46 HB3 0.00 0.29 0.11 -0.04 1.99 2.35 1dfdA12 GLU 46 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 1dfdA12 GLU 46 HG3 0.00 -0.19 -0.05 -0.04 2.34 2.06 1dfdA12 VAL 47 H -0.10 0.69 0.02 -0.55 8.24 8.31 1dfdA12 VAL 47 HA -0.13 0.01 0.26 -0.75 4.13 3.51 1dfdA12 VAL 47 HB -0.54 0.01 0.18 -0.04 2.12 1.73 1dfdA12 VAL 47 HG13 -1.23 -0.04 -0.20 -0.04 0.97 -0.54 1dfdA12 VAL 47 HG23 -0.56 -0.01 -0.11 -0.04 0.95 0.23 1dfdA12 GLU 48 H 0.15 0.63 -0.38 -0.55 8.60 8.45 1dfdA12 GLU 48 HA 0.19 0.02 0.36 -0.75 4.29 4.10 1dfdA12 GLU 48 HB2 0.01 -0.01 -0.08 -0.04 2.09 1.97 1dfdA12 GLU 48 HB3 0.35 -0.02 -0.00 -0.04 1.99 2.27 1dfdA12 GLU 48 HG2 0.19 0.00 0.01 -0.04 2.34 2.51 1dfdA12 GLU 48 HG3 0.10 -0.11 -0.32 -0.04 2.34 1.97 1dfdA12 GLU 49 H 0.05 0.37 -0.19 -0.55 8.60 8.28 1dfdA12 GLU 49 HA -0.00 -0.02 0.32 -0.75 4.29 3.83 1dfdA12 GLU 49 HB2 0.02 0.06 0.21 -0.04 2.09 2.33 1dfdA12 GLU 49 HB3 0.02 0.13 0.21 -0.04 1.99 2.30 1dfdA12 GLU 49 HG2 0.01 0.01 -0.07 -0.04 2.34 2.24 1dfdA12 GLU 49 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 1dfdA12 ALA 50 H 0.04 0.63 -0.39 -0.55 8.40 8.13 1dfdA12 ALA 50 HA 0.04 -0.01 0.36 -0.75 4.34 3.97 1dfdA12 ALA 50 HB3 0.11 0.01 -0.02 -0.04 1.41 1.47 1dfdA12 MET 51 H 0.05 0.44 -0.27 -0.55 8.47 8.14 1dfdA12 MET 51 HA 0.01 -0.14 0.34 -0.75 4.52 3.98 1dfdA12 MET 51 HB2 0.01 -0.04 0.07 -0.04 2.15 2.14 1dfdA12 MET 51 HB3 -0.13 0.14 0.19 -0.04 2.03 2.19 1dfdA12 MET 51 HG2 -0.15 -0.01 -0.20 -0.04 2.63 2.23 1dfdA12 MET 51 HG3 -0.18 0.12 0.04 -0.04 2.56 2.49 1dfdA12 MET 51 HE3 -1.11 -0.03 -0.09 -0.04 2.10 0.83 1dfdA12 ASP 52 H -0.03 0.55 -0.30 -0.55 8.40 8.07 1dfdA12 ASP 52 HA -0.06 0.04 0.50 -0.75 4.63 4.35 1dfdA12 ASP 52 HB2 -0.06 -0.06 0.02 -0.04 2.71 2.57 1dfdA12 ASP 52 HB3 -0.03 0.08 0.01 -0.04 2.70 2.73 1dfdA12 THR 53 H -0.01 0.39 -0.73 -0.55 8.28 7.39 1dfdA12 THR 53 HA -0.01 0.14 0.88 -0.75 4.39 4.64 1dfdA12 THR 53 HB -0.00 -0.15 0.18 -0.04 4.32 4.30 1dfdA12 THR 53 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1dfdA12 CYS 54 H -0.02 0.40 -0.10 -0.55 8.50 8.23 1dfdA12 CYS 54 HA -0.02 0.03 0.70 -0.75 4.58 4.53 1dfdA12 CYS 54 HB2 0.01 0.17 -0.12 -0.04 2.97 2.99 1dfdA12 CYS 54 HB3 -0.02 0.14 0.00 -0.04 2.97 3.06 1dfdA12 PRO 55 HA -0.01 0.17 0.48 -0.51 4.44 4.56 1dfdA12 PRO 55 HB2 -0.01 0.11 0.03 -0.04 2.28 2.36 1dfdA12 PRO 55 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1dfdA12 PRO 55 HG2 -0.02 0.01 0.17 -0.04 2.03 2.15 1dfdA12 PRO 55 HG3 -0.03 -0.01 0.14 -0.04 2.03 2.09 1dfdA12 PRO 55 HD2 -0.03 0.02 0.28 -0.04 3.68 3.90 1dfdA12 PRO 55 HD3 -0.03 0.14 0.19 -0.04 3.65 3.91 1dfdA12 VAL 56 H -0.01 -0.10 -0.01 -0.55 8.24 7.56 1dfdA12 VAL 56 HA 0.00 0.28 0.87 -0.75 4.13 4.52 1dfdA12 VAL 56 HB 0.01 0.02 -0.09 -0.04 2.12 2.02 1dfdA12 VAL 56 HG13 0.00 0.03 -0.05 -0.04 0.97 0.92 1dfdA12 VAL 56 HG23 0.00 -0.10 -0.14 -0.04 0.95 0.67 1dfdA12 GLN 57 H -0.01 -0.20 -0.08 -0.55 8.47 7.63 1dfdA12 GLN 57 HA -0.04 -0.01 0.35 -0.75 4.36 3.91 1dfdA12 GLN 57 HB2 -0.02 0.11 -0.59 -0.04 2.15 1.61 1dfdA12 GLN 57 HB3 -0.04 -0.01 0.29 -0.04 2.02 2.22 1dfdA12 GLN 57 HG2 -0.07 -0.00 0.05 -0.04 2.40 2.34 1dfdA12 GLN 57 HG3 -0.04 0.01 0.08 -0.04 2.39 2.40 1dfdA12 GLN 57 HE21 -0.05 0.00 0.06 -0.04 6.97 6.94 1dfdA12 GLN 57 HE22 -0.03 -0.00 0.02 -0.04 7.69 7.64 1dfdA12 CYS 58 H -0.02 0.02 0.03 -0.55 8.50 7.99 1dfdA12 CYS 58 HA 0.02 0.33 0.81 -0.75 4.58 4.98 1dfdA12 CYS 58 HB2 0.09 0.01 0.27 -0.04 2.97 3.30 1dfdA12 CYS 58 HB3 0.05 0.01 -0.06 -0.04 2.97 2.92 1dfdA12 ILE 59 H -0.26 0.12 -0.17 -0.55 8.25 7.39 1dfdA12 ILE 59 HA -0.30 0.09 1.05 -0.75 4.18 4.27 1dfdA12 ILE 59 HB 0.05 -0.15 -0.01 -0.04 1.89 1.74 1dfdA12 ILE 59 HG12 -0.19 -0.02 -0.08 -0.04 1.49 1.16 1dfdA12 ILE 59 HG13 -0.19 -0.07 -0.17 -0.04 1.21 0.73 1dfdA12 ILE 59 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.83 1dfdA12 ILE 59 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.89 1dfdA12 HIS 60 H -0.19 0.37 0.27 -0.55 8.41 8.32 1dfdA12 HIS 60 HA 0.06 0.16 0.83 -0.75 4.63 4.93 1dfdA12 HIS 60 HB2 0.15 0.07 -0.05 -0.04 3.26 3.39 1dfdA12 HIS 60 HB3 0.07 -0.04 0.06 -0.04 3.20 3.25 1dfdA12 HIS 60 HD2 -0.28 -0.01 -0.11 -0.04 6.97 6.52 1dfdA12 HIS 60 HE1 -0.01 0.11 -0.07 -0.04 7.75 7.74 1dfdA12 TRP 61 H 0.44 0.10 0.11 -0.55 7.97 8.07 1dfdA12 TRP 61 HA 0.29 0.09 0.60 -0.75 4.62 4.85 1dfdA12 TRP 61 HB2 0.12 -0.04 0.09 -0.04 3.23 3.36 1dfdA12 TRP 61 HB3 0.13 -0.14 0.10 -0.04 3.23 3.28 1dfdA12 TRP 61 HD1 0.08 -0.06 0.00 -0.04 7.22 7.20 1dfdA12 TRP 61 HE1 0.05 -0.02 -0.04 -0.04 10.20 10.14 1dfdA12 TRP 61 HE3 0.11 -0.20 -0.74 -0.04 7.59 6.73 1dfdA12 TRP 61 HZ2 -0.07 -0.01 -0.09 -0.04 7.44 7.23 1dfdA12 TRP 61 HZ3 -0.18 0.03 -0.27 -0.04 7.13 6.66 1dfdA12 TRP 61 HH2 -0.23 -0.00 -0.66 -0.04 7.19 6.26 1dfdA12 GLU 62 H 0.24 0.43 -0.30 -0.55 8.60 8.42 1dfdA12 GLU 62 HA 0.16 0.11 0.47 -0.75 4.29 4.28 1dfdA12 GLU 62 HB2 0.04 0.25 -0.27 -0.04 2.09 2.07 1dfdA12 GLU 62 HB3 -0.05 -0.10 -0.19 -0.04 1.99 1.60 1dfdA12 GLU 62 HG2 -0.12 -0.24 -0.41 -0.04 2.34 1.52 1dfdA12 GLU 62 HG3 -0.08 -0.06 -0.12 -0.04 2.34 2.03 1dfdA12 ASP 63 H 0.06 0.23 0.04 -0.55 8.40 8.19 1dfdA12 ASP 63 HA 0.04 0.08 0.50 -0.75 4.63 4.49 1dfdA12 ASP 63 HB2 0.05 0.08 0.11 -0.04 2.71 2.91 1dfdA12 ASP 63 HB3 0.01 -0.06 0.15 -0.04 2.70 2.76 1dfdA12 GLU 64 H -0.03 0.20 -0.08 -0.55 8.60 8.15 1dfdA12 GLU 64 HA -0.04 0.08 0.13 -0.75 4.29 3.71 1dfdA12 GLU 64 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.04 1dfdA12 GLU 64 HB3 -0.09 0.01 -0.02 -0.04 1.99 1.85 1dfdA12 GLU 64 HG2 -0.08 0.04 0.01 -0.04 2.34 2.27 1dfdA12 GLU 64 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30