============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 3 0.900 -21.391 9.126 5.095 -99.200 -91.000 HIS 10 0.900 -11.707 -3.101 3.346 -99.200 -91.000 PHE 41 1.000 2.535 -3.562 5.178 -99.200 -91.000 PHE 47 1.000 2.366 2.699 1.569 -99.200 -91.000 TRP 51 1.040 6.921 14.150 2.542 -99.200 -91.000 TRP6 51 1.020 7.284 13.614 4.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f8bA12 GLY 1 HA2 0.02 -0.09 0.22 -0.51 4.01 3.65 2f8bA12 GLY 1 HA3 0.01 -0.07 0.14 -0.51 4.01 3.59 2f8bA12 SER 2 H 0.02 -0.00 0.08 -0.55 8.46 8.02 2f8bA12 SER 2 HA 0.04 -0.03 0.29 -0.75 4.49 4.04 2f8bA12 SER 2 HB2 0.01 0.20 0.11 -0.04 3.95 4.24 2f8bA12 SER 2 HB3 0.02 -0.04 0.19 -0.04 3.93 4.06 2f8bA12 HIS 3 H 0.07 0.33 0.19 -0.55 8.41 8.45 2f8bA12 HIS 3 HA -0.00 0.16 0.43 -0.75 4.63 4.46 2f8bA12 HIS 3 HB2 -0.00 0.10 -0.12 -0.04 3.26 3.20 2f8bA12 HIS 3 HB3 -0.00 -0.01 -0.05 -0.04 3.20 3.09 2f8bA12 HIS 3 HD2 -0.00 0.02 -0.09 -0.04 6.97 6.85 2f8bA12 HIS 3 HE1 -0.00 0.02 0.03 -0.04 7.75 7.75 2f8bA12 MET 4 H -1.15 0.14 0.09 -0.55 8.47 7.00 2f8bA12 MET 4 HA -0.28 0.01 0.29 -0.75 4.52 3.77 2f8bA12 MET 4 HB2 -0.22 -0.03 0.06 -0.04 2.15 1.93 2f8bA12 MET 4 HB3 -0.06 0.07 0.09 -0.04 2.03 2.10 2f8bA12 MET 4 HG2 -0.06 0.04 0.08 -0.04 2.63 2.65 2f8bA12 MET 4 HG3 -0.10 -0.01 0.04 -0.04 2.56 2.45 2f8bA12 MET 4 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 2f8bA12 ALA 5 H -0.11 0.14 -0.29 -0.55 8.40 7.59 2f8bA12 ALA 5 HA -0.02 0.16 0.83 -0.75 4.34 4.55 2f8bA12 ALA 5 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.34 2f8bA12 GLU 6 H 0.01 0.27 0.06 -0.55 8.60 8.39 2f8bA12 GLU 6 HA -0.01 0.17 0.83 -0.75 4.29 4.53 2f8bA12 GLU 6 HB2 -0.03 0.04 0.02 -0.04 2.09 2.07 2f8bA12 GLU 6 HB3 -0.04 0.09 0.10 -0.04 1.99 2.11 2f8bA12 GLU 6 HG2 -0.04 0.03 -0.06 -0.04 2.34 2.22 2f8bA12 GLU 6 HG3 -0.06 -0.16 -0.33 -0.04 2.34 1.75 2f8bA12 PRO 7 HA 0.21 0.11 0.65 -0.51 4.44 4.90 2f8bA12 PRO 7 HB2 0.00 -0.03 0.00 -0.04 2.28 2.22 2f8bA12 PRO 7 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2f8bA12 PRO 7 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.94 2f8bA12 PRO 7 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 2f8bA12 PRO 7 HD2 -0.02 0.08 0.24 -0.04 3.68 3.94 2f8bA12 PRO 7 HD3 0.01 0.20 0.16 -0.04 3.65 3.97 2f8bA12 GLN 8 H -0.21 0.10 -0.01 -0.55 8.47 7.80 2f8bA12 GLN 8 HA -0.38 0.10 0.23 -0.75 4.36 3.55 2f8bA12 GLN 8 HB2 -0.11 0.04 -0.48 -0.04 2.15 1.56 2f8bA12 GLN 8 HB3 -0.13 0.04 0.01 -0.04 2.02 1.89 2f8bA12 GLN 8 HG2 -0.06 0.05 -0.14 -0.04 2.40 2.21 2f8bA12 GLN 8 HG3 -0.10 0.04 -0.42 -0.04 2.39 1.87 2f8bA12 GLN 8 HE21 -0.03 0.02 -0.13 -0.04 6.97 6.78 2f8bA12 GLN 8 HE22 -0.01 -0.09 -0.07 -0.04 7.69 7.48 2f8bA12 ARG 9 H -0.20 0.47 0.13 -0.55 8.46 8.31 2f8bA12 ARG 9 HA -0.13 -0.01 0.28 -0.75 4.34 3.73 2f8bA12 ARG 9 HB2 -0.08 -0.01 0.11 -0.04 1.90 1.88 2f8bA12 ARG 9 HB3 -0.05 -0.01 0.11 -0.04 1.80 1.80 2f8bA12 ARG 9 HG2 -0.05 0.03 -0.09 -0.04 1.67 1.52 2f8bA12 ARG 9 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.54 2f8bA12 ARG 9 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 2f8bA12 ARG 9 HD3 -0.02 0.03 -0.19 -0.04 3.22 3.00 2f8bA12 HIS 10 H -0.12 0.55 0.57 -0.55 8.41 8.87 2f8bA12 HIS 10 HA -0.04 0.14 0.80 -0.75 4.63 4.77 2f8bA12 HIS 10 HB2 -0.05 0.06 0.13 -0.04 3.26 3.37 2f8bA12 HIS 10 HB3 -0.05 -0.12 0.05 -0.04 3.20 3.04 2f8bA12 HIS 10 HD2 -0.03 0.25 -0.45 -0.04 6.97 6.68 2f8bA12 HIS 10 HE1 -0.02 -0.29 0.10 -0.04 7.75 7.50 2f8bA12 LYS 11 H 0.03 0.18 0.05 -0.55 8.42 8.12 2f8bA12 LYS 11 HA -0.05 0.28 0.64 -0.75 4.32 4.44 2f8bA12 LYS 11 HB2 -0.02 0.01 0.05 -0.04 1.87 1.88 2f8bA12 LYS 11 HB3 -0.04 -0.05 -0.14 -0.04 1.79 1.52 2f8bA12 LYS 11 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.19 2f8bA12 LYS 11 HG3 -0.03 0.11 -0.40 -0.04 1.46 1.11 2f8bA12 LYS 11 HD2 -0.01 -0.00 -0.23 -0.04 1.69 1.40 2f8bA12 LYS 11 HD3 0.01 0.01 -0.32 -0.04 1.68 1.35 2f8bA12 LYS 11 HE2 -0.00 0.09 -0.03 -0.04 2.99 3.00 2f8bA12 LYS 11 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2f8bA12 ILE 12 H -0.11 0.70 0.15 -0.55 8.25 8.44 2f8bA12 ILE 12 HA -0.10 0.11 0.73 -0.75 4.18 4.16 2f8bA12 ILE 12 HB -0.26 -0.04 0.19 -0.04 1.89 1.74 2f8bA12 ILE 12 HG12 -0.12 0.01 -0.05 -0.04 1.49 1.29 2f8bA12 ILE 12 HG13 -0.11 -0.00 -0.02 -0.04 1.21 1.04 2f8bA12 ILE 12 HG23 -0.22 0.02 -0.15 -0.04 0.93 0.54 2f8bA12 ILE 12 HD13 -0.24 -0.01 -0.04 -0.04 0.88 0.55 2f8bA12 LEU 13 H -0.07 0.25 0.11 -0.55 8.37 8.12 2f8bA12 LEU 13 HA -0.06 0.06 0.80 -0.75 4.35 4.39 2f8bA12 LEU 13 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.65 2f8bA12 LEU 13 HB3 -0.03 0.01 0.15 -0.04 1.64 1.73 2f8bA12 LEU 13 HG -0.02 -0.01 -0.15 -0.04 1.64 1.42 2f8bA12 LEU 13 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2f8bA12 LEU 13 HD23 -0.00 0.00 -0.23 -0.04 0.89 0.62 2f8bA12 CYS 14 H -0.05 0.74 0.45 -0.55 8.50 9.09 2f8bA12 CYS 14 HA 0.01 0.17 0.72 -0.75 4.58 4.72 2f8bA12 CYS 14 HB2 -0.11 0.01 -0.05 -0.04 2.97 2.78 2f8bA12 CYS 14 HB3 0.00 -0.02 0.06 -0.04 2.97 2.97 2f8bA12 VAL 15 H 0.10 0.25 0.16 -0.55 8.24 8.20 2f8bA12 VAL 15 HA 0.08 0.19 0.66 -0.75 4.13 4.31 2f8bA12 VAL 15 HB 0.08 -0.07 -0.08 -0.04 2.12 2.01 2f8bA12 VAL 15 HG13 0.05 0.00 -0.27 -0.04 0.97 0.71 2f8bA12 VAL 15 HG23 0.07 0.01 -0.12 -0.04 0.95 0.88 2f8bA12 CYS 16 H 0.13 0.66 0.24 -0.55 8.50 8.97 2f8bA12 CYS 16 HA 0.20 0.20 0.74 -0.75 4.58 4.97 2f8bA12 CYS 16 HB2 0.19 0.15 0.12 -0.04 2.97 3.40 2f8bA12 CYS 16 HB3 0.13 -0.22 0.12 -0.04 2.97 2.96 2f8bA12 CYS 17 H 0.10 0.59 0.37 -0.55 8.50 9.01 2f8bA12 CYS 17 HA 0.05 0.14 0.39 -0.75 4.58 4.40 2f8bA12 CYS 17 HB2 0.02 0.02 0.15 -0.04 2.97 3.11 2f8bA12 CYS 17 HB3 0.00 -0.09 0.14 -0.04 2.97 2.98 2f8bA12 LYS 18 H 0.02 -0.03 -0.12 -0.55 8.42 7.73 2f8bA12 LYS 18 HA -0.01 0.29 0.63 -0.75 4.32 4.48 2f8bA12 LYS 18 HB2 -0.05 0.09 0.03 -0.04 1.87 1.89 2f8bA12 LYS 18 HB3 -0.03 0.07 -0.10 -0.04 1.79 1.68 2f8bA12 LYS 18 HG2 -0.04 -0.13 0.05 -0.04 1.46 1.30 2f8bA12 LYS 18 HG3 -0.08 -0.03 -0.07 -0.04 1.46 1.23 2f8bA12 LYS 18 HD2 -0.10 0.01 -0.09 -0.04 1.69 1.46 2f8bA12 LYS 18 HD3 -0.08 0.09 -0.04 -0.04 1.68 1.61 2f8bA12 LYS 18 HE2 -0.07 -0.09 -0.06 -0.04 2.99 2.74 2f8bA12 LYS 18 HE3 -0.07 0.08 -0.06 -0.04 2.99 2.91 2f8bA12 CYS 19 H 0.04 -0.10 -0.02 -0.55 8.50 7.87 2f8bA12 CYS 19 HA 0.03 0.21 0.70 -0.75 4.58 4.76 2f8bA12 CYS 19 HB2 0.19 -0.08 -0.04 -0.04 2.97 3.00 2f8bA12 CYS 19 HB3 0.29 0.09 0.06 -0.04 2.97 3.36 2f8bA12 ASP 20 H 0.06 0.10 -0.37 -0.55 8.40 7.64 2f8bA12 ASP 20 HA 0.06 0.18 0.26 -0.75 4.63 4.38 2f8bA12 ASP 20 HB2 0.04 0.08 -0.05 -0.04 2.71 2.74 2f8bA12 ASP 20 HB3 0.04 0.08 -0.00 -0.04 2.70 2.78 2f8bA12 GLY 21 H 0.11 -0.02 -0.05 -0.55 8.43 7.92 2f8bA12 GLY 21 HA2 0.07 0.22 0.80 -0.51 4.01 4.59 2f8bA12 GLY 21 HA3 0.12 0.05 0.13 -0.51 4.01 3.80 2f8bA12 ARG 22 H 0.05 0.17 0.13 -0.55 8.46 8.26 2f8bA12 ARG 22 HA 0.04 0.20 0.37 -0.75 4.34 4.20 2f8bA12 ARG 22 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 2f8bA12 ARG 22 HB3 0.02 -0.02 0.17 -0.04 1.80 1.92 2f8bA12 ARG 22 HG2 0.01 0.07 -0.10 -0.04 1.67 1.60 2f8bA12 ARG 22 HG3 0.00 0.02 -0.03 -0.04 1.67 1.62 2f8bA12 ARG 22 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2f8bA12 ARG 22 HD3 -0.00 -0.11 -0.39 -0.04 3.22 2.67 2f8bA12 ILE 23 H 0.04 0.81 0.25 -0.55 8.25 8.80 2f8bA12 ILE 23 HA 0.03 0.14 0.78 -0.75 4.18 4.38 2f8bA12 ILE 23 HB 0.06 -0.01 -0.12 -0.04 1.89 1.77 2f8bA12 ILE 23 HG12 0.17 0.06 -0.13 -0.04 1.49 1.54 2f8bA12 ILE 23 HG13 0.15 0.10 -0.27 -0.04 1.21 1.14 2f8bA12 ILE 23 HG23 0.02 0.00 -0.25 -0.04 0.93 0.65 2f8bA12 ILE 23 HD13 0.37 -0.03 -0.13 -0.04 0.88 1.05 2f8bA12 GLU 24 H -0.02 0.20 -0.03 -0.55 8.60 8.20 2f8bA12 GLU 24 HA -0.06 0.09 0.49 -0.75 4.29 4.06 2f8bA12 GLU 24 HB2 -0.03 0.02 0.02 -0.04 2.09 2.06 2f8bA12 GLU 24 HB3 -0.03 -0.00 0.13 -0.04 1.99 2.04 2f8bA12 GLU 24 HG2 -0.05 -0.01 -0.18 -0.04 2.34 2.06 2f8bA12 GLU 24 HG3 -0.04 0.03 -0.15 -0.04 2.34 2.15 2f8bA12 LEU 25 H -0.16 0.80 0.06 -0.55 8.37 8.52 2f8bA12 LEU 25 HA -0.38 -0.03 0.29 -0.75 4.35 3.48 2f8bA12 LEU 25 HB2 -0.29 -0.06 0.26 -0.04 1.64 1.51 2f8bA12 LEU 25 HB3 -0.47 -0.02 -0.02 -0.04 1.64 1.09 2f8bA12 LEU 25 HG -0.23 0.22 0.14 -0.04 1.64 1.73 2f8bA12 LEU 25 HD13 -0.33 -0.01 -0.04 -0.04 0.93 0.51 2f8bA12 LEU 25 HD23 -0.79 -0.04 -0.14 -0.04 0.89 -0.12 2f8bA12 THR 26 H -0.15 0.19 0.26 -0.55 8.28 8.03 2f8bA12 THR 26 HA -0.07 0.33 0.78 -0.75 4.39 4.68 2f8bA12 THR 26 HB -0.04 -0.07 0.20 -0.04 4.32 4.37 2f8bA12 THR 26 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.03 2f8bA12 VAL 27 H -0.06 0.60 0.32 -0.55 8.24 8.54 2f8bA12 VAL 27 HA -0.03 0.13 0.83 -0.75 4.13 4.30 2f8bA12 VAL 27 HB -0.01 -0.02 -0.03 -0.04 2.12 2.01 2f8bA12 VAL 27 HG13 -0.10 0.03 -0.28 -0.04 0.97 0.58 2f8bA12 VAL 27 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.79 2f8bA12 GLU 28 H -0.03 0.19 -0.02 -0.55 8.60 8.19 2f8bA12 GLU 28 HA -0.16 0.28 0.45 -0.75 4.29 4.11 2f8bA12 GLU 28 HB2 -0.05 0.03 -0.09 -0.04 2.09 1.93 2f8bA12 GLU 28 HB3 -0.05 0.00 0.12 -0.04 1.99 2.02 2f8bA12 GLU 28 HG2 -0.13 -0.11 -0.22 -0.04 2.34 1.85 2f8bA12 GLU 28 HG3 -0.08 0.02 -0.12 -0.04 2.34 2.11 2f8bA12 SER 29 H -0.22 0.77 0.25 -0.55 8.46 8.72 2f8bA12 SER 29 HA -0.03 0.10 0.80 -0.75 4.49 4.61 2f8bA12 SER 29 HB2 0.04 0.08 -0.14 -0.04 3.95 3.88 2f8bA12 SER 29 HB3 0.02 -0.06 -0.11 -0.04 3.93 3.74 2f8bA12 SER 30 H 0.02 0.12 0.16 -0.55 8.46 8.21 2f8bA12 SER 30 HA 0.10 0.11 0.56 -0.75 4.49 4.51 2f8bA12 SER 30 HB2 0.03 -0.10 0.13 -0.04 3.95 3.97 2f8bA12 SER 30 HB3 0.04 0.01 0.17 -0.04 3.93 4.11 2f8bA12 ALA 31 H 0.10 0.20 0.21 -0.55 8.40 8.36 2f8bA12 ALA 31 HA -0.04 0.18 0.32 -0.75 4.34 4.05 2f8bA12 ALA 31 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 2f8bA12 GLU 32 H 0.01 0.13 -0.02 -0.55 8.60 8.17 2f8bA12 GLU 32 HA -0.00 0.18 0.48 -0.75 4.29 4.19 2f8bA12 GLU 32 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 2f8bA12 GLU 32 HB3 0.01 0.04 -0.02 -0.04 1.99 1.99 2f8bA12 GLU 32 HG2 0.00 -0.00 0.08 -0.04 2.34 2.38 2f8bA12 GLU 32 HG3 -0.00 0.04 0.04 -0.04 2.34 2.37 2f8bA12 ASP 33 H 0.03 0.03 -0.39 -0.55 8.40 7.52 2f8bA12 ASP 33 HA 0.02 0.13 0.56 -0.75 4.63 4.59 2f8bA12 ASP 33 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 2f8bA12 ASP 33 HB3 0.03 0.00 0.12 -0.04 2.70 2.81 2f8bA12 LEU 34 H 0.04 0.59 -0.22 -0.55 8.37 8.24 2f8bA12 LEU 34 HA 0.01 0.02 0.34 -0.75 4.35 3.96 2f8bA12 LEU 34 HB2 0.09 0.00 -0.04 -0.04 1.64 1.65 2f8bA12 LEU 34 HB3 0.04 0.13 0.12 -0.04 1.64 1.88 2f8bA12 LEU 34 HG -0.05 -0.05 -0.08 -0.04 1.64 1.42 2f8bA12 LEU 34 HD13 0.03 0.00 -0.11 -0.04 0.93 0.82 2f8bA12 LEU 34 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.59 2f8bA12 ARG 35 H 0.00 0.37 -0.28 -0.55 8.46 8.00 2f8bA12 ARG 35 HA -0.02 0.06 0.44 -0.75 4.34 4.08 2f8bA12 ARG 35 HB2 -0.02 0.06 0.13 -0.04 1.90 2.03 2f8bA12 ARG 35 HB3 -0.00 0.08 0.16 -0.04 1.80 2.00 2f8bA12 ARG 35 HG2 0.00 0.00 -0.17 -0.04 1.67 1.46 2f8bA12 ARG 35 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 2f8bA12 ARG 35 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2f8bA12 ARG 35 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2f8bA12 THR 36 H 0.01 0.57 -0.20 -0.55 8.28 8.11 2f8bA12 THR 36 HA 0.03 0.02 0.40 -0.75 4.39 4.08 2f8bA12 THR 36 HB 0.03 0.06 0.25 -0.04 4.32 4.62 2f8bA12 THR 36 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.17 2f8bA12 LEU 37 H 0.04 0.79 -0.04 -0.55 8.37 8.61 2f8bA12 LEU 37 HA 0.10 0.01 0.38 -0.75 4.35 4.08 2f8bA12 LEU 37 HB2 0.11 -0.03 0.09 -0.04 1.64 1.77 2f8bA12 LEU 37 HB3 0.06 0.07 0.10 -0.04 1.64 1.82 2f8bA12 LEU 37 HG -0.01 0.17 -0.03 -0.04 1.64 1.73 2f8bA12 LEU 37 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.90 2f8bA12 LEU 37 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 2f8bA12 GLN 38 H 0.01 0.56 -0.32 -0.55 8.47 8.18 2f8bA12 GLN 38 HA -0.01 -0.01 0.51 -0.75 4.36 4.09 2f8bA12 GLN 38 HB2 -0.10 0.00 0.10 -0.04 2.15 2.12 2f8bA12 GLN 38 HB3 -0.02 0.12 0.19 -0.04 2.02 2.27 2f8bA12 GLN 38 HG2 -0.00 0.00 -0.05 -0.04 2.40 2.31 2f8bA12 GLN 38 HG3 -0.08 -0.04 0.07 -0.04 2.39 2.30 2f8bA12 GLN 38 HE21 -0.05 0.04 -0.04 -0.04 6.97 6.88 2f8bA12 GLN 38 HE22 -0.06 -0.03 -0.04 -0.04 7.69 7.52 2f8bA12 GLN 39 H 0.05 0.46 -0.17 -0.55 8.47 8.27 2f8bA12 GLN 39 HA 0.05 0.03 0.58 -0.75 4.36 4.27 2f8bA12 GLN 39 HB2 0.04 0.09 0.14 -0.04 2.15 2.38 2f8bA12 GLN 39 HB3 0.03 -0.05 0.08 -0.04 2.02 2.04 2f8bA12 GLN 39 HG2 0.03 0.07 -0.05 -0.04 2.40 2.41 2f8bA12 GLN 39 HG3 0.02 -0.07 -0.00 -0.04 2.39 2.30 2f8bA12 GLN 39 HE21 0.02 0.55 0.02 -0.04 6.97 7.51 2f8bA12 GLN 39 HE22 0.01 -0.05 -0.08 -0.04 7.69 7.52 2f8bA12 LEU 40 H 0.10 0.45 -0.09 -0.55 8.37 8.28 2f8bA12 LEU 40 HA 0.05 0.02 0.58 -0.75 4.35 4.24 2f8bA12 LEU 40 HB2 0.17 0.18 0.18 -0.04 1.64 2.13 2f8bA12 LEU 40 HB3 0.05 -0.07 0.10 -0.04 1.64 1.68 2f8bA12 LEU 40 HG 0.08 0.17 0.09 -0.04 1.64 1.94 2f8bA12 LEU 40 HD13 0.08 -0.02 0.03 -0.04 0.93 0.99 2f8bA12 LEU 40 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 2f8bA12 PHE 41 H 0.39 0.48 -0.10 -0.55 8.34 8.55 2f8bA12 PHE 41 HA 0.03 0.03 0.51 -0.75 4.62 4.44 2f8bA12 PHE 41 HB2 0.02 0.05 0.20 -0.04 3.15 3.38 2f8bA12 PHE 41 HB3 0.03 0.03 -0.01 -0.04 3.06 3.06 2f8bA12 PHE 41 HD2 0.04 0.13 -0.00 -0.04 7.28 7.40 2f8bA12 PHE 41 HE2 0.11 -0.08 -0.14 -0.04 7.38 7.23 2f8bA12 PHE 41 HZ 0.23 -0.05 -0.23 -0.04 7.32 7.23 2f8bA12 LEU 42 H 0.16 0.57 -0.13 -0.55 8.37 8.42 2f8bA12 LEU 42 HA 0.08 -0.00 0.37 -0.75 4.35 4.05 2f8bA12 LEU 42 HB2 0.07 0.10 0.27 -0.04 1.64 2.04 2f8bA12 LEU 42 HB3 0.05 -0.00 0.02 -0.04 1.64 1.66 2f8bA12 LEU 42 HG 0.05 -0.02 0.04 -0.04 1.64 1.67 2f8bA12 LEU 42 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 2f8bA12 LEU 42 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 2f8bA12 SER 43 H 0.05 0.37 -0.34 -0.55 8.46 8.00 2f8bA12 SER 43 HA 0.02 0.01 0.60 -0.75 4.49 4.36 2f8bA12 SER 43 HB2 0.03 0.04 0.16 -0.04 3.95 4.13 2f8bA12 SER 43 HB3 0.01 -0.01 0.28 -0.04 3.93 4.17 2f8bA12 THR 44 H -0.01 0.37 0.22 -0.55 8.28 8.31 2f8bA12 THR 44 HA -0.02 0.16 0.74 -0.75 4.39 4.51 2f8bA12 THR 44 HB -0.04 -0.05 0.04 -0.04 4.32 4.23 2f8bA12 THR 44 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.97 2f8bA12 LEU 45 H -0.10 0.30 0.24 -0.55 8.37 8.26 2f8bA12 LEU 45 HA -0.26 -0.01 0.24 -0.75 4.35 3.56 2f8bA12 LEU 45 HB2 -0.21 0.01 -0.47 -0.04 1.64 0.93 2f8bA12 LEU 45 HB3 -1.18 -0.00 -0.17 -0.04 1.64 0.25 2f8bA12 LEU 45 HG -0.28 0.01 0.06 -0.04 1.64 1.39 2f8bA12 LEU 45 HD13 -0.08 0.00 -0.04 -0.04 0.93 0.76 2f8bA12 LEU 45 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2f8bA12 SER 46 H -0.40 0.14 0.23 -0.55 8.46 7.89 2f8bA12 SER 46 HA -0.20 0.18 0.77 -0.75 4.49 4.48 2f8bA12 SER 46 HB2 0.00 -0.12 0.16 -0.04 3.95 3.96 2f8bA12 SER 46 HB3 -0.04 0.16 0.02 -0.04 3.93 4.03 2f8bA12 PHE 47 H 0.25 0.26 0.29 -0.55 8.34 8.59 2f8bA12 PHE 47 HA 0.09 0.21 0.83 -0.75 4.62 4.99 2f8bA12 PHE 47 HB2 0.45 0.08 -0.09 -0.04 3.15 3.54 2f8bA12 PHE 47 HB3 0.20 0.02 -0.00 -0.04 3.06 3.23 2f8bA12 PHE 47 HD2 0.17 -0.00 -0.15 -0.04 7.28 7.25 2f8bA12 PHE 47 HE2 0.08 -0.02 -0.07 -0.04 7.38 7.32 2f8bA12 PHE 47 HZ 0.06 0.02 -0.03 -0.04 7.32 7.33 2f8bA12 VAL 48 H -1.03 0.32 0.02 -0.55 8.24 6.99 2f8bA12 VAL 48 HA -0.03 -0.04 0.92 -0.75 4.13 4.22 2f8bA12 VAL 48 HB -0.23 0.06 -0.01 -0.04 2.12 1.90 2f8bA12 VAL 48 HG13 -0.13 0.02 -0.10 -0.04 0.97 0.72 2f8bA12 VAL 48 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 2f8bA12 CYS 49 H 0.11 0.06 0.12 -0.55 8.50 8.25 2f8bA12 CYS 49 HA 0.28 0.18 0.40 -0.75 4.58 4.69 2f8bA12 CYS 49 HB2 0.30 0.00 0.06 -0.04 2.97 3.28 2f8bA12 CYS 49 HB3 0.33 0.11 0.09 -0.04 2.97 3.46 2f8bA12 PRO 50 HA 0.02 0.14 0.26 -0.51 4.44 4.36 2f8bA12 PRO 50 HB2 0.09 0.07 0.03 -0.04 2.28 2.43 2f8bA12 PRO 50 HB3 0.06 0.09 0.13 -0.04 2.02 2.26 2f8bA12 PRO 50 HG2 0.14 0.01 0.10 -0.04 2.03 2.24 2f8bA12 PRO 50 HG3 0.12 0.11 0.10 -0.04 2.03 2.31 2f8bA12 PRO 50 HD2 0.23 0.07 0.23 -0.04 3.68 4.17 2f8bA12 PRO 50 HD3 0.17 0.21 0.22 -0.04 3.65 4.21 2f8bA12 TRP 51 H 0.31 0.07 -0.35 -0.55 7.97 7.44 2f8bA12 TRP 51 HA 0.01 0.14 0.47 -0.75 4.62 4.49 2f8bA12 TRP 51 HB2 0.03 0.06 0.08 -0.04 3.23 3.35 2f8bA12 TRP 51 HB3 0.03 -0.10 0.07 -0.04 3.23 3.19 2f8bA12 TRP 51 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 2f8bA12 TRP 51 HE1 0.01 0.04 -0.04 -0.04 10.20 10.17 2f8bA12 TRP 51 HE3 0.03 -0.10 -0.01 -0.04 7.59 7.47 2f8bA12 TRP 51 HZ2 0.01 0.04 -0.04 -0.04 7.44 7.42 2f8bA12 TRP 51 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.08 2f8bA12 TRP 51 HH2 0.01 0.06 -0.02 -0.04 7.19 7.21 2f8bA12 CYS 52 H 0.07 0.10 -0.08 -0.55 8.50 8.03 2f8bA12 CYS 52 HA -0.55 0.04 0.46 -0.75 4.58 3.78 2f8bA12 CYS 52 HB2 -0.25 0.05 0.03 -0.04 2.97 2.75 2f8bA12 CYS 52 HB3 -0.38 0.00 0.06 -0.04 2.97 2.61 2f8bA12 ALA 53 H -0.05 0.57 -0.30 -0.55 8.40 8.07 2f8bA12 ALA 53 HA -0.09 0.05 0.33 -0.75 4.34 3.87 2f8bA12 ALA 53 HB3 -0.06 0.03 -0.06 -0.04 1.41 1.28 2f8bA12 THR 54 H -0.04 0.36 -0.31 -0.55 8.28 7.74 2f8bA12 THR 54 HA -0.03 0.06 0.54 -0.75 4.39 4.21 2f8bA12 THR 54 HB 0.01 0.05 0.20 -0.04 4.32 4.53 2f8bA12 THR 54 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2f8bA12 ASN 55 H -0.18 0.52 0.10 -0.55 8.53 8.42 2f8bA12 ASN 55 HA -0.09 0.12 0.42 -0.75 4.76 4.44 2f8bA12 ASN 55 HB2 -0.49 -0.05 0.02 -0.04 2.88 2.32 2f8bA12 ASN 55 HB3 -0.20 -0.02 0.02 -0.04 2.79 2.55 2f8bA12 ASN 55 HD21 -0.14 0.54 0.21 -0.04 7.03 7.60 2f8bA12 ASN 55 HD22 0.14 -0.06 0.03 -0.04 7.74 7.81 2f8bA12 GLN 56 H -0.22 0.30 -0.13 -0.55 8.47 7.87 2f8bA12 GLN 56 HA -0.19 0.03 0.17 -0.75 4.36 3.62 2f8bA12 GLN 56 HB2 -0.10 0.11 -0.18 -0.04 2.15 1.94 2f8bA12 GLN 56 HB3 -0.09 0.06 -0.01 -0.04 2.02 1.94 2f8bA12 GLN 56 HG2 -0.09 -0.04 0.02 -0.04 2.40 2.24 2f8bA12 GLN 56 HG3 -0.10 -0.02 -0.01 -0.04 2.39 2.22 2f8bA12 GLN 56 HE21 -0.06 -0.00 0.00 -0.04 6.97 6.87 2f8bA12 GLN 56 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57