============================================================================= 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 11 0.840 -9.672 -2.617 4.679 -99.200 -91.000 HIS 32 0.900 -10.352 6.952 2.840 -99.200 -91.000 HIS 36 0.900 -12.402 1.819 0.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1boeA8 ALA 13 HA 0.00 -0.09 0.05 -0.75 4.34 3.56 1boeA8 ALA 13 HB3 0.00 -0.12 -0.15 -0.04 1.41 1.10 1boeA8 LEU 14 H 0.00 0.07 -0.15 -0.55 8.37 7.75 1boeA8 LEU 14 HA 0.00 0.04 0.31 -0.75 4.35 3.95 1boeA8 LEU 14 HB2 0.00 -0.04 0.04 -0.04 1.64 1.59 1boeA8 LEU 14 HB3 -0.00 -0.00 0.12 -0.04 1.64 1.71 1boeA8 LEU 14 HG 0.00 0.01 -0.00 -0.04 1.64 1.61 1boeA8 LEU 14 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1boeA8 LEU 14 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 1boeA8 ALA 15 H -0.00 0.04 0.11 -0.55 8.40 8.01 1boeA8 ALA 15 HA -0.00 0.25 0.80 -0.75 4.34 4.64 1boeA8 ALA 15 HB3 -0.00 0.01 0.08 -0.04 1.41 1.47 1boeA8 GLU 16 H -0.00 0.17 0.14 -0.55 8.60 8.36 1boeA8 GLU 16 HA -0.01 0.27 0.80 -0.75 4.29 4.60 1boeA8 GLU 16 HB2 -0.00 0.01 0.05 -0.04 2.09 2.10 1boeA8 GLU 16 HB3 -0.00 -0.02 0.18 -0.04 1.99 2.11 1boeA8 GLU 16 HG2 -0.01 0.16 0.01 -0.04 2.34 2.46 1boeA8 GLU 16 HG3 -0.00 -0.10 0.04 -0.04 2.34 2.24 1boeA8 GLY 17 H -0.01 0.55 0.20 -0.55 8.43 8.62 1boeA8 GLY 17 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.72 1boeA8 GLY 17 HA3 -0.00 0.16 0.65 -0.51 4.01 4.31 1boeA8 GLN 18 H -0.00 0.12 -0.58 -0.55 8.47 7.46 1boeA8 GLN 18 HA -0.00 0.07 0.40 -0.75 4.36 4.07 1boeA8 GLN 18 HB2 -0.00 -0.06 -0.05 -0.04 2.15 2.00 1boeA8 GLN 18 HB3 -0.00 0.04 -0.01 -0.04 2.02 2.00 1boeA8 GLN 18 HG2 0.00 0.05 -0.02 -0.04 2.40 2.39 1boeA8 GLN 18 HG3 0.00 0.05 0.00 -0.04 2.39 2.41 1boeA8 GLN 18 HE21 0.00 0.09 0.01 -0.04 6.97 7.03 1boeA8 GLN 18 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 1boeA8 SER 19 H -0.00 0.13 0.21 -0.55 8.46 8.25 1boeA8 SER 19 HA -0.01 0.30 0.41 -0.75 4.49 4.44 1boeA8 SER 19 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 1boeA8 SER 19 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 1boeA8 CYS 20 H -0.01 0.38 -0.18 -0.55 8.50 8.14 1boeA8 CYS 20 HA 0.00 0.22 0.64 -0.75 4.58 4.69 1boeA8 CYS 20 HB2 -0.00 -0.10 0.15 -0.04 2.97 2.98 1boeA8 CYS 20 HB3 -0.00 0.19 -0.21 -0.04 2.97 2.91 1boeA8 GLY 21 H -0.01 0.31 0.06 -0.55 8.43 8.24 1boeA8 GLY 21 HA2 -0.08 -0.10 0.23 -0.51 4.01 3.55 1boeA8 GLY 21 HA3 -0.02 0.18 -0.38 -0.51 4.01 3.27 1boeA8 VAL 22 H -0.22 0.71 -0.12 -0.55 8.24 8.06 1boeA8 VAL 22 HA -0.12 -0.02 0.40 -0.75 4.13 3.64 1boeA8 VAL 22 HB -0.29 -0.02 0.13 -0.04 2.12 1.89 1boeA8 VAL 22 HG13 -0.16 0.01 0.17 -0.04 0.97 0.94 1boeA8 VAL 22 HG23 -0.80 -0.04 0.19 -0.04 0.95 0.26 1boeA8 TYR 23 H -0.17 0.14 -0.74 -0.55 8.29 6.98 1boeA8 TYR 23 HA 0.01 0.14 0.74 -0.75 4.56 4.70 1boeA8 TYR 23 HB2 0.05 0.17 0.13 -0.04 3.06 3.37 1boeA8 TYR 23 HB3 0.02 -0.05 0.19 -0.04 2.98 3.10 1boeA8 TYR 23 HD2 0.08 0.05 -0.17 -0.04 7.15 7.07 1boeA8 TYR 23 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.74 1boeA8 THR 24 H 0.04 0.62 -0.42 -0.55 8.28 7.96 1boeA8 THR 24 HA 0.06 0.18 0.74 -0.75 4.39 4.61 1boeA8 THR 24 HB 0.01 -0.02 0.26 -0.04 4.32 4.53 1boeA8 THR 24 HG23 0.02 0.04 0.10 -0.04 1.22 1.34 1boeA8 GLU 25 H 0.02 0.05 0.13 -0.55 8.60 8.25 1boeA8 GLU 25 HA 0.02 0.22 0.82 -0.75 4.29 4.60 1boeA8 GLU 25 HB2 0.01 -0.09 -0.11 -0.04 2.09 1.85 1boeA8 GLU 25 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1boeA8 GLU 25 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1boeA8 GLU 25 HG3 0.01 0.03 -0.03 -0.04 2.34 2.30 1boeA8 ARG 26 H 0.01 0.15 0.08 -0.55 8.46 8.14 1boeA8 ARG 26 HA 0.00 0.01 0.42 -0.75 4.34 4.01 1boeA8 ARG 26 HB2 0.01 -0.04 0.20 -0.04 1.90 2.03 1boeA8 ARG 26 HB3 0.00 0.08 0.08 -0.04 1.80 1.92 1boeA8 ARG 26 HG2 0.01 0.03 0.02 -0.04 1.67 1.70 1boeA8 ARG 26 HG3 0.01 -0.02 0.10 -0.04 1.67 1.72 1boeA8 ARG 26 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1boeA8 ARG 26 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1boeA8 CYS 27 H -0.00 0.12 0.22 -0.55 8.50 8.29 1boeA8 CYS 27 HA 0.00 -0.20 0.17 -0.75 4.58 3.79 1boeA8 CYS 27 HB2 -0.01 0.00 -0.42 -0.04 2.97 2.50 1boeA8 CYS 27 HB3 -0.00 0.06 -0.16 -0.04 2.97 2.82 1boeA8 ALA 28 H -0.00 0.35 -0.14 -0.55 8.40 8.06 1boeA8 ALA 28 HA 0.00 0.05 0.32 -0.75 4.34 3.95 1boeA8 ALA 28 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1boeA8 GLN 29 H 0.00 0.08 0.15 -0.55 8.47 8.16 1boeA8 GLN 29 HA 0.00 0.04 0.40 -0.75 4.36 4.05 1boeA8 GLN 29 HB2 0.00 0.03 0.15 -0.04 2.15 2.28 1boeA8 GLN 29 HB3 0.00 -0.04 0.16 -0.04 2.02 2.11 1boeA8 GLN 29 HG2 -0.00 -0.04 -0.12 -0.04 2.40 2.20 1boeA8 GLN 29 HG3 -0.00 0.04 -0.23 -0.04 2.39 2.16 1boeA8 GLN 29 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.91 1boeA8 GLN 29 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 1boeA8 GLY 30 H -0.00 0.15 0.12 -0.55 8.43 8.15 1boeA8 GLY 30 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 1boeA8 GLY 30 HA3 -0.00 0.10 0.70 -0.51 4.01 4.29 1boeA8 LEU 31 H -0.00 0.91 -0.62 -0.55 8.37 8.12 1boeA8 LEU 31 HA -0.01 -0.05 0.36 -0.75 4.35 3.91 1boeA8 LEU 31 HB2 -0.00 0.31 -0.27 -0.04 1.64 1.64 1boeA8 LEU 31 HB3 -0.01 -0.09 -0.38 -0.04 1.64 1.12 1boeA8 LEU 31 HG -0.00 -0.06 -0.24 -0.04 1.64 1.30 1boeA8 LEU 31 HD13 -0.00 -0.02 -0.23 -0.04 0.93 0.63 1boeA8 LEU 31 HD23 -0.01 0.02 -0.49 -0.04 0.89 0.37 1boeA8 ARG 32 H -0.01 0.36 0.05 -0.55 8.46 8.30 1boeA8 ARG 32 HA -0.01 0.15 0.75 -0.75 4.34 4.46 1boeA8 ARG 32 HB2 -0.02 0.03 -0.07 -0.04 1.90 1.80 1boeA8 ARG 32 HB3 -0.02 0.01 -0.04 -0.04 1.80 1.71 1boeA8 ARG 32 HG2 -0.01 0.25 -0.47 -0.04 1.67 1.40 1boeA8 ARG 32 HG3 -0.01 0.03 -0.24 -0.04 1.67 1.41 1boeA8 ARG 32 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1boeA8 ARG 32 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1boeA8 CYS 33 H -0.03 0.18 0.03 -0.55 8.50 8.13 1boeA8 CYS 33 HA -0.03 -0.01 0.22 -0.75 4.58 4.00 1boeA8 CYS 33 HB2 -0.07 0.07 -0.11 -0.04 2.97 2.83 1boeA8 CYS 33 HB3 -0.07 -0.13 -0.37 -0.04 2.97 2.36 1boeA8 LEU 34 H -0.03 0.58 0.28 -0.55 8.37 8.65 1boeA8 LEU 34 HA -0.05 0.15 0.90 -0.75 4.35 4.59 1boeA8 LEU 34 HB2 -0.03 -0.08 0.16 -0.04 1.64 1.66 1boeA8 LEU 34 HB3 -0.03 0.12 0.10 -0.04 1.64 1.79 1boeA8 LEU 34 HG -0.02 -0.00 -0.05 -0.04 1.64 1.53 1boeA8 LEU 34 HD13 -0.04 0.03 0.09 -0.04 0.93 0.97 1boeA8 LEU 34 HD23 -0.03 0.02 -0.59 -0.04 0.89 0.25 1boeA8 PRO 35 HA -0.03 -0.11 0.51 -0.51 4.44 4.30 1boeA8 PRO 35 HB2 -0.02 0.04 0.17 -0.04 2.28 2.42 1boeA8 PRO 35 HB3 -0.04 -0.03 0.25 -0.04 2.02 2.16 1boeA8 PRO 35 HG2 -0.03 0.12 0.08 -0.04 2.03 2.17 1boeA8 PRO 35 HG3 -0.04 0.01 0.14 -0.04 2.03 2.10 1boeA8 PRO 35 HD2 -0.03 0.16 0.25 -0.04 3.68 4.01 1boeA8 PRO 35 HD3 -0.05 0.11 0.25 -0.04 3.65 3.92 1boeA8 ARG 36 H -0.02 -0.01 0.15 -0.55 8.46 8.03 1boeA8 ARG 36 HA -0.01 0.12 0.35 -0.75 4.34 4.05 1boeA8 ARG 36 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.83 1boeA8 ARG 36 HB3 -0.01 -0.11 0.16 -0.04 1.80 1.79 1boeA8 ARG 36 HG2 -0.01 0.04 0.05 -0.04 1.67 1.70 1boeA8 ARG 36 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 1boeA8 ARG 36 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 1boeA8 ARG 36 HD3 -0.01 0.07 0.00 -0.04 3.22 3.25 1boeA8 GLN 37 H -0.01 -0.01 0.08 -0.55 8.47 7.99 1boeA8 GLN 37 HA -0.01 0.31 0.91 -0.75 4.36 4.82 1boeA8 GLN 37 HB2 -0.01 -0.11 0.15 -0.04 2.15 2.15 1boeA8 GLN 37 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 1boeA8 GLN 37 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.38 1boeA8 GLN 37 HG3 -0.01 0.10 -0.29 -0.04 2.39 2.16 1boeA8 GLN 37 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1boeA8 GLN 37 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1boeA8 ASP 38 H -0.01 0.06 0.07 -0.55 8.40 7.98 1boeA8 ASP 38 HA -0.00 0.30 0.88 -0.75 4.63 5.06 1boeA8 ASP 38 HB2 -0.00 -0.07 0.13 -0.04 2.71 2.73 1boeA8 ASP 38 HB3 -0.00 0.04 0.25 -0.04 2.70 2.94 1boeA8 GLU 39 H -0.00 0.06 -0.39 -0.55 8.60 7.72 1boeA8 GLU 39 HA -0.00 0.20 0.65 -0.75 4.29 4.38 1boeA8 GLU 39 HB2 -0.00 -0.10 0.05 -0.04 2.09 2.00 1boeA8 GLU 39 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.96 1boeA8 GLU 39 HG2 -0.00 0.12 0.12 -0.04 2.34 2.53 1boeA8 GLU 39 HG3 -0.00 0.04 0.05 -0.04 2.34 2.38 1boeA8 GLU 40 H -0.00 0.04 0.06 -0.55 8.60 8.15 1boeA8 GLU 40 HA -0.00 0.17 0.49 -0.75 4.29 4.19 1boeA8 GLU 40 HB2 -0.00 -0.04 0.18 -0.04 2.09 2.19 1boeA8 GLU 40 HB3 -0.00 -0.01 0.13 -0.04 1.99 2.07 1boeA8 GLU 40 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 1boeA8 GLU 40 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1boeA8 LYS 41 H 0.00 0.06 -0.04 -0.55 8.42 7.89 1boeA8 LYS 41 HA 0.00 0.27 0.62 -0.75 4.32 4.46 1boeA8 LYS 41 HB2 0.00 -0.02 -0.11 -0.04 1.87 1.70 1boeA8 LYS 41 HB3 0.00 -0.08 0.24 -0.04 1.79 1.91 1boeA8 LYS 41 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 1boeA8 LYS 41 HG3 0.00 0.16 0.10 -0.04 1.46 1.68 1boeA8 LYS 41 HD2 -0.00 0.08 -0.10 -0.04 1.69 1.63 1boeA8 LYS 41 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 1boeA8 LYS 41 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1boeA8 LYS 41 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1boeA8 PRO 42 HA 0.00 0.11 0.46 -0.51 4.44 4.49 1boeA8 PRO 42 HB2 -0.02 -0.10 0.29 -0.04 2.28 2.41 1boeA8 PRO 42 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 1boeA8 PRO 42 HG2 -0.01 0.19 -0.11 -0.04 2.03 2.06 1boeA8 PRO 42 HG3 -0.01 -0.05 -0.05 -0.04 2.03 1.88 1boeA8 PRO 42 HD2 -0.00 0.32 -0.28 -0.04 3.68 3.67 1boeA8 PRO 42 HD3 -0.00 -0.04 -0.48 -0.04 3.65 3.09 1boeA8 LEU 43 H 0.02 0.58 -0.14 -0.55 8.37 8.28 1boeA8 LEU 43 HA -0.01 0.23 0.80 -0.75 4.35 4.61 1boeA8 LEU 43 HB2 0.03 0.03 -0.02 -0.04 1.64 1.64 1boeA8 LEU 43 HB3 0.01 0.04 0.06 -0.04 1.64 1.72 1boeA8 LEU 43 HG 0.00 -0.18 -0.41 -0.04 1.64 1.02 1boeA8 LEU 43 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 1boeA8 LEU 43 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.76 1boeA8 HIS 44 H 0.06 0.11 0.02 -0.55 8.41 8.06 1boeA8 HIS 44 HA -0.08 0.25 0.83 -0.75 4.63 4.87 1boeA8 HIS 44 HB2 -0.04 0.02 -0.02 -0.04 3.26 3.18 1boeA8 HIS 44 HB3 -0.05 0.02 0.15 -0.04 3.20 3.28 1boeA8 HIS 44 HD2 -0.03 0.05 -0.01 -0.04 6.97 6.93 1boeA8 HIS 44 HE1 -0.10 0.01 0.01 -0.04 7.75 7.62 1boeA8 ALA 45 H -0.07 0.13 -0.38 -0.55 8.40 7.54 1boeA8 ALA 45 HA -0.05 0.25 0.85 -0.75 4.34 4.63 1boeA8 ALA 45 HB3 -0.02 0.11 -0.11 -0.04 1.41 1.35 1boeA8 LEU 46 H -0.12 0.13 -0.16 -0.55 8.37 7.68 1boeA8 LEU 46 HA -0.10 0.10 0.62 -0.75 4.35 4.22 1boeA8 LEU 46 HB2 -0.10 0.06 -0.18 -0.04 1.64 1.38 1boeA8 LEU 46 HB3 -0.08 -0.01 -0.27 -0.04 1.64 1.24 1boeA8 LEU 46 HG -0.17 -0.01 -0.21 -0.04 1.64 1.22 1boeA8 LEU 46 HD13 -0.11 0.09 0.04 -0.04 0.93 0.91 1boeA8 LEU 46 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 1boeA8 LEU 47 H -0.23 0.14 -0.83 -0.55 8.37 6.91 1boeA8 LEU 47 HA -0.47 0.24 0.88 -0.75 4.35 4.24 1boeA8 LEU 47 HB2 -0.56 0.00 0.00 -0.04 1.64 1.04 1boeA8 LEU 47 HB3 -0.30 0.10 -0.02 -0.04 1.64 1.38 1boeA8 LEU 47 HG -0.38 -0.20 -0.46 -0.04 1.64 0.55 1boeA8 LEU 47 HD13 -0.80 -0.03 -0.33 -0.04 0.93 -0.27 1boeA8 LEU 47 HD23 -0.82 0.07 -0.01 -0.04 0.89 0.09 1boeA8 HIS 48 H -0.31 0.09 0.00 -0.55 8.41 7.65 1boeA8 HIS 48 HA 0.15 0.18 0.47 -0.75 4.63 4.67 1boeA8 HIS 48 HB2 0.04 -0.09 0.10 -0.04 3.26 3.27 1boeA8 HIS 48 HB3 0.06 0.09 -0.02 -0.04 3.20 3.28 1boeA8 HIS 48 HD2 0.08 0.03 0.01 -0.04 6.97 7.04 1boeA8 HIS 48 HE1 0.13 0.03 -0.05 -0.04 7.75 7.81 1boeA8 GLY 49 H 0.08 0.03 -0.05 -0.55 8.43 7.94 1boeA8 GLY 49 HA2 0.03 -0.07 -0.42 -0.51 4.01 3.04 1boeA8 GLY 49 HA3 0.06 0.10 0.26 -0.51 4.01 3.91 1boeA8 ARG 50 H -0.02 0.10 0.36 -0.55 8.46 8.35 1boeA8 ARG 50 HA 0.01 0.16 0.76 -0.75 4.34 4.51 1boeA8 ARG 50 HB2 -0.00 -0.08 0.15 -0.04 1.90 1.92 1boeA8 ARG 50 HB3 0.00 -0.07 0.24 -0.04 1.80 1.92 1boeA8 ARG 50 HG2 0.02 0.04 0.10 -0.04 1.67 1.79 1boeA8 ARG 50 HG3 0.04 0.03 -0.41 -0.04 1.67 1.29 1boeA8 ARG 50 HD2 0.04 -0.04 0.02 -0.04 3.22 3.20 1boeA8 ARG 50 HD3 0.03 -0.01 0.04 -0.04 3.22 3.23 1boeA8 GLY 51 H -0.03 0.68 0.30 -0.55 8.43 8.83 1boeA8 GLY 51 HA2 -0.03 0.05 0.39 -0.51 4.01 3.91 1boeA8 GLY 51 HA3 -0.05 -0.12 0.00 -0.51 4.01 3.34 1boeA8 VAL 52 H -0.03 0.65 0.10 -0.55 8.24 8.41 1boeA8 VAL 52 HA -0.01 0.14 0.54 -0.75 4.13 4.04 1boeA8 VAL 52 HB -0.01 -0.03 -0.14 -0.04 2.12 1.90 1boeA8 VAL 52 HG13 -0.01 -0.04 -0.37 -0.04 0.97 0.51 1boeA8 VAL 52 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.76 1boeA8 CYS 53 H -0.01 0.24 -0.08 -0.55 8.50 8.10 1boeA8 CYS 53 HA -0.02 0.31 0.75 -0.75 4.58 4.86 1boeA8 CYS 53 HB2 -0.01 0.00 0.14 -0.04 2.97 3.07 1boeA8 CYS 53 HB3 -0.01 0.02 -0.16 -0.04 2.97 2.77 1boeA8 LEU 54 H -0.02 0.38 0.35 -0.55 8.37 8.54 1boeA8 LEU 54 HA -0.01 0.05 0.88 -0.75 4.35 4.52 1boeA8 LEU 54 HB2 -0.01 0.12 0.07 -0.04 1.64 1.77 1boeA8 LEU 54 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.65 1boeA8 LEU 54 HG -0.01 -0.03 -0.07 -0.04 1.64 1.49 1boeA8 LEU 54 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.81 1boeA8 LEU 54 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 1boeA8 ASN 55 H -0.01 0.07 0.12 -0.55 8.53 8.16 1boeA8 ASN 55 HA -0.01 0.08 0.26 -0.75 4.76 4.34 1boeA8 ASN 55 HB2 -0.01 -0.06 0.09 -0.04 2.88 2.87 1boeA8 ASN 55 HB3 -0.01 0.03 0.01 -0.04 2.79 2.78 1boeA8 ASN 55 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 1boeA8 ASN 55 HD22 -0.00 0.04 0.02 -0.04 7.74 7.75 1boeA8 GLU 56 H -0.01 0.23 0.07 -0.55 8.60 8.35 1boeA8 GLU 56 HA -0.01 0.14 0.56 -0.75 4.29 4.23 1boeA8 GLU 56 HB2 -0.01 -0.04 0.17 -0.04 2.09 2.16 1boeA8 GLU 56 HB3 -0.01 0.34 0.22 -0.04 1.99 2.50 1boeA8 GLU 56 HG2 -0.00 -0.03 0.15 -0.04 2.34 2.41 1boeA8 GLU 56 HG3 -0.00 -0.02 0.12 -0.04 2.34 2.40 1boeA8 LYS 57 H -0.01 0.18 -0.93 -0.55 8.42 7.11 1boeA8 LYS 57 HA -0.00 0.19 0.65 -0.75 4.32 4.40 1boeA8 LYS 57 HB2 -0.00 -0.12 0.09 -0.04 1.87 1.79 1boeA8 LYS 57 HB3 -0.00 0.05 -0.00 -0.04 1.79 1.79 1boeA8 LYS 57 HG2 -0.00 0.07 -0.08 -0.04 1.46 1.41 1boeA8 LYS 57 HG3 -0.00 -0.10 -0.15 -0.04 1.46 1.17 1boeA8 LYS 57 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1boeA8 LYS 57 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.63 1boeA8 LYS 57 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.86 1boeA8 LYS 57 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1boeA8 SER 58 H -0.01 0.07 -0.03 -0.55 8.46 7.95 1boeA8 SER 58 HA -0.01 0.11 0.22 -0.75 4.49 4.05 1boeA8 SER 58 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1boeA8 SER 58 HB3 -0.01 0.05 0.04 -0.04 3.93 3.97