============================================================================= 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 -9.687 -1.889 4.225 -99.200 -91.000 HIS 32 0.900 -10.511 6.380 2.497 -99.200 -91.000 HIS 36 0.900 -12.701 1.732 0.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1boeA1 ALA 13 HA 0.00 -0.11 0.08 -0.75 4.34 3.56 1boeA1 ALA 13 HB3 0.00 -0.09 -0.10 -0.04 1.41 1.18 1boeA1 LEU 14 H -0.00 0.01 -0.17 -0.55 8.37 7.65 1boeA1 LEU 14 HA -0.00 0.05 0.29 -0.75 4.35 3.93 1boeA1 LEU 14 HB2 -0.00 -0.08 -0.02 -0.04 1.64 1.50 1boeA1 LEU 14 HB3 -0.01 0.01 0.03 -0.04 1.64 1.64 1boeA1 LEU 14 HG -0.00 0.03 -0.02 -0.04 1.64 1.61 1boeA1 LEU 14 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1boeA1 LEU 14 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 1boeA1 ALA 15 H -0.00 0.03 0.08 -0.55 8.40 7.96 1boeA1 ALA 15 HA -0.00 0.23 0.74 -0.75 4.34 4.56 1boeA1 ALA 15 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 1boeA1 GLU 16 H -0.00 0.18 0.14 -0.55 8.60 8.37 1boeA1 GLU 16 HA -0.01 0.28 0.90 -0.75 4.29 4.71 1boeA1 GLU 16 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.06 1boeA1 GLU 16 HB3 -0.00 -0.00 0.15 -0.04 1.99 2.09 1boeA1 GLU 16 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1boeA1 GLU 16 HG3 -0.01 0.31 0.19 -0.04 2.34 2.79 1boeA1 GLY 17 H -0.01 0.51 0.22 -0.55 8.43 8.60 1boeA1 GLY 17 HA2 -0.01 -0.00 0.26 -0.51 4.01 3.75 1boeA1 GLY 17 HA3 -0.01 0.18 0.73 -0.51 4.01 4.40 1boeA1 GLN 18 H -0.01 0.06 -0.43 -0.55 8.47 7.54 1boeA1 GLN 18 HA -0.01 0.09 0.45 -0.75 4.36 4.14 1boeA1 GLN 18 HB2 -0.01 -0.10 -0.07 -0.04 2.15 1.93 1boeA1 GLN 18 HB3 -0.01 0.04 -0.15 -0.04 2.02 1.86 1boeA1 GLN 18 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 1boeA1 GLN 18 HG3 -0.00 -0.05 -0.02 -0.04 2.39 2.28 1boeA1 GLN 18 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 1boeA1 GLN 18 HE22 -0.00 0.05 0.04 -0.04 7.69 7.74 1boeA1 SER 19 H -0.01 0.10 0.15 -0.55 8.46 8.16 1boeA1 SER 19 HA -0.02 0.34 0.50 -0.75 4.49 4.56 1boeA1 SER 19 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1boeA1 SER 19 HB3 -0.01 0.09 0.01 -0.04 3.93 3.98 1boeA1 CYS 20 H -0.03 0.36 -0.17 -0.55 8.50 8.11 1boeA1 CYS 20 HA -0.01 0.23 0.63 -0.75 4.58 4.67 1boeA1 CYS 20 HB2 -0.02 -0.08 0.07 -0.04 2.97 2.90 1boeA1 CYS 20 HB3 -0.02 0.07 -0.33 -0.04 2.97 2.65 1boeA1 GLY 21 H -0.04 0.29 0.04 -0.55 8.43 8.18 1boeA1 GLY 21 HA2 -0.15 -0.07 0.15 -0.51 4.01 3.44 1boeA1 GLY 21 HA3 -0.10 0.15 -0.24 -0.51 4.01 3.31 1boeA1 VAL 22 H -0.33 1.09 0.35 -0.55 8.24 8.80 1boeA1 VAL 22 HA -0.10 0.03 0.45 -0.75 4.13 3.75 1boeA1 VAL 22 HB -0.13 0.01 0.11 -0.04 2.12 2.07 1boeA1 VAL 22 HG13 -0.11 -0.00 0.15 -0.04 0.97 0.97 1boeA1 VAL 22 HG23 -0.72 0.00 0.18 -0.04 0.95 0.38 1boeA1 TYR 23 H -0.35 0.10 -0.62 -0.55 8.29 6.87 1boeA1 TYR 23 HA 0.01 0.15 0.71 -0.75 4.56 4.68 1boeA1 TYR 23 HB2 0.05 0.12 0.01 -0.04 3.06 3.20 1boeA1 TYR 23 HB3 0.04 -0.04 0.13 -0.04 2.98 3.07 1boeA1 TYR 23 HD2 0.08 0.09 -0.33 -0.04 7.15 6.95 1boeA1 TYR 23 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.67 1boeA1 THR 24 H 0.01 0.71 -0.37 -0.55 8.28 8.08 1boeA1 THR 24 HA 0.05 0.15 0.71 -0.75 4.39 4.55 1boeA1 THR 24 HB -0.00 -0.05 0.22 -0.04 4.32 4.45 1boeA1 THR 24 HG23 0.01 0.01 0.08 -0.04 1.22 1.29 1boeA1 GLU 25 H 0.01 -0.02 0.09 -0.55 8.60 8.14 1boeA1 GLU 25 HA 0.02 0.19 0.52 -0.75 4.29 4.26 1boeA1 GLU 25 HB2 0.00 -0.09 -0.03 -0.04 2.09 1.93 1boeA1 GLU 25 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1boeA1 GLU 25 HG2 0.01 -0.04 0.08 -0.04 2.34 2.34 1boeA1 GLU 25 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 1boeA1 ARG 26 H 0.01 0.12 0.02 -0.55 8.46 8.06 1boeA1 ARG 26 HA 0.00 0.18 0.89 -0.75 4.34 4.66 1boeA1 ARG 26 HB2 0.01 0.00 -0.02 -0.04 1.90 1.85 1boeA1 ARG 26 HB3 0.00 -0.05 0.18 -0.04 1.80 1.90 1boeA1 ARG 26 HG2 0.00 0.30 -0.14 -0.04 1.67 1.79 1boeA1 ARG 26 HG3 0.00 -0.02 0.02 -0.04 1.67 1.64 1boeA1 ARG 26 HD2 0.00 -0.07 0.02 -0.04 3.22 3.14 1boeA1 ARG 26 HD3 0.00 0.02 0.00 -0.04 3.22 3.21 1boeA1 CYS 27 H -0.01 0.09 -0.19 -0.55 8.50 7.84 1boeA1 CYS 27 HA -0.00 -0.10 0.16 -0.75 4.58 3.88 1boeA1 CYS 27 HB2 -0.01 0.03 -0.40 -0.04 2.97 2.54 1boeA1 CYS 27 HB3 -0.01 0.16 -0.18 -0.04 2.97 2.90 1boeA1 ALA 28 H -0.00 0.38 -0.05 -0.55 8.40 8.18 1boeA1 ALA 28 HA -0.00 0.03 0.34 -0.75 4.34 3.95 1boeA1 ALA 28 HB3 -0.00 -0.04 -0.01 -0.04 1.41 1.31 1boeA1 GLN 29 H -0.00 0.07 0.15 -0.55 8.47 8.14 1boeA1 GLN 29 HA -0.00 0.13 0.38 -0.75 4.36 4.12 1boeA1 GLN 29 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 1boeA1 GLN 29 HB3 -0.00 -0.11 0.19 -0.04 2.02 2.06 1boeA1 GLN 29 HG2 -0.00 -0.12 -0.03 -0.04 2.40 2.21 1boeA1 GLN 29 HG3 -0.00 0.09 -0.19 -0.04 2.39 2.25 1boeA1 GLN 29 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 1boeA1 GLN 29 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1boeA1 GLY 30 H -0.00 0.01 -0.07 -0.55 8.43 7.82 1boeA1 GLY 30 HA2 -0.00 0.04 0.32 -0.51 4.01 3.85 1boeA1 GLY 30 HA3 -0.00 -0.09 0.25 -0.51 4.01 3.66 1boeA1 LEU 31 H -0.00 0.02 -0.96 -0.55 8.37 6.88 1boeA1 LEU 31 HA -0.01 -0.08 0.34 -0.75 4.35 3.85 1boeA1 LEU 31 HB2 -0.01 0.05 -0.23 -0.04 1.64 1.41 1boeA1 LEU 31 HB3 -0.01 -0.08 -0.36 -0.04 1.64 1.15 1boeA1 LEU 31 HG -0.01 -0.11 -0.25 -0.04 1.64 1.23 1boeA1 LEU 31 HD13 -0.01 -0.02 -0.28 -0.04 0.93 0.58 1boeA1 LEU 31 HD23 -0.01 0.07 -0.56 -0.04 0.89 0.35 1boeA1 ARG 32 H -0.01 0.23 0.01 -0.55 8.46 8.14 1boeA1 ARG 32 HA -0.01 0.13 0.49 -0.75 4.34 4.20 1boeA1 ARG 32 HB2 -0.01 -0.02 -0.14 -0.04 1.90 1.68 1boeA1 ARG 32 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.66 1boeA1 ARG 32 HG2 -0.01 0.14 0.11 -0.04 1.67 1.87 1boeA1 ARG 32 HG3 -0.01 0.10 -0.54 -0.04 1.67 1.19 1boeA1 ARG 32 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1boeA1 ARG 32 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.04 1boeA1 CYS 33 H -0.03 0.21 0.05 -0.55 8.50 8.17 1boeA1 CYS 33 HA -0.04 -0.02 0.26 -0.75 4.58 4.02 1boeA1 CYS 33 HB2 -0.07 0.08 0.01 -0.04 2.97 2.95 1boeA1 CYS 33 HB3 -0.09 -0.08 -0.23 -0.04 2.97 2.53 1boeA1 LEU 34 H -0.04 0.65 0.41 -0.55 8.37 8.85 1boeA1 LEU 34 HA -0.05 0.17 0.92 -0.75 4.35 4.64 1boeA1 LEU 34 HB2 -0.02 -0.07 0.17 -0.04 1.64 1.67 1boeA1 LEU 34 HB3 -0.03 0.05 0.08 -0.04 1.64 1.71 1boeA1 LEU 34 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 1boeA1 LEU 34 HD13 -0.03 0.05 0.08 -0.04 0.93 0.99 1boeA1 LEU 34 HD23 -0.02 0.02 -0.56 -0.04 0.89 0.28 1boeA1 PRO 35 HA -0.04 -0.05 0.54 -0.51 4.44 4.38 1boeA1 PRO 35 HB2 -0.02 0.02 -0.11 -0.04 2.28 2.13 1boeA1 PRO 35 HB3 -0.04 0.19 0.20 -0.04 2.02 2.33 1boeA1 PRO 35 HG2 -0.02 0.04 -0.03 -0.04 2.03 1.98 1boeA1 PRO 35 HG3 -0.03 0.06 0.07 -0.04 2.03 2.08 1boeA1 PRO 35 HD2 -0.03 0.14 0.22 -0.04 3.68 3.98 1boeA1 PRO 35 HD3 -0.05 0.18 0.24 -0.04 3.65 3.97 1boeA1 ARG 36 H -0.02 0.10 0.17 -0.55 8.46 8.16 1boeA1 ARG 36 HA -0.01 0.12 0.60 -0.75 4.34 4.29 1boeA1 ARG 36 HB2 -0.01 -0.04 0.20 -0.04 1.90 2.01 1boeA1 ARG 36 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.72 1boeA1 ARG 36 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.65 1boeA1 ARG 36 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.57 1boeA1 ARG 36 HD2 -0.01 0.07 0.02 -0.04 3.22 3.26 1boeA1 ARG 36 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 1boeA1 GLN 37 H -0.01 0.21 0.19 -0.55 8.47 8.32 1boeA1 GLN 37 HA -0.01 0.17 0.51 -0.75 4.36 4.28 1boeA1 GLN 37 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.18 1boeA1 GLN 37 HB3 -0.01 0.05 -0.01 -0.04 2.02 2.01 1boeA1 GLN 37 HG2 -0.01 0.03 0.00 -0.04 2.40 2.39 1boeA1 GLN 37 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.33 1boeA1 GLN 37 HE21 -0.01 -0.05 -0.16 -0.04 6.97 6.71 1boeA1 GLN 37 HE22 -0.02 0.16 -0.04 -0.04 7.69 7.75 1boeA1 ASP 38 H -0.01 0.03 -0.04 -0.55 8.40 7.83 1boeA1 ASP 38 HA -0.00 0.21 0.57 -0.75 4.63 4.66 1boeA1 ASP 38 HB2 -0.00 -0.04 0.06 -0.04 2.71 2.68 1boeA1 ASP 38 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.63 1boeA1 GLU 39 H -0.01 -0.00 -0.76 -0.55 8.60 7.29 1boeA1 GLU 39 HA -0.00 0.15 0.61 -0.75 4.29 4.30 1boeA1 GLU 39 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.03 1boeA1 GLU 39 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 1boeA1 GLU 39 HG2 -0.00 -0.07 -0.04 -0.04 2.34 2.18 1boeA1 GLU 39 HG3 -0.00 0.07 -0.26 -0.04 2.34 2.11 1boeA1 GLU 40 H -0.00 0.13 -0.11 -0.55 8.60 8.07 1boeA1 GLU 40 HA -0.00 0.16 0.42 -0.75 4.29 4.11 1boeA1 GLU 40 HB2 0.00 -0.10 -0.13 -0.04 2.09 1.82 1boeA1 GLU 40 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 1boeA1 GLU 40 HG2 -0.00 0.11 0.26 -0.04 2.34 2.66 1boeA1 GLU 40 HG3 0.00 0.02 -0.13 -0.04 2.34 2.18 1boeA1 LYS 41 H 0.00 0.10 0.01 -0.55 8.42 7.97 1boeA1 LYS 41 HA -0.00 0.24 0.71 -0.75 4.32 4.51 1boeA1 LYS 41 HB2 0.00 -0.04 0.19 -0.04 1.87 1.99 1boeA1 LYS 41 HB3 0.00 0.02 0.15 -0.04 1.79 1.92 1boeA1 LYS 41 HG2 0.00 0.39 -0.63 -0.04 1.46 1.18 1boeA1 LYS 41 HG3 0.00 -0.06 -0.28 -0.04 1.46 1.08 1boeA1 LYS 41 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1boeA1 LYS 41 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1boeA1 LYS 41 HE2 -0.00 0.06 -0.05 -0.04 2.99 2.96 1boeA1 LYS 41 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1boeA1 PRO 42 HA 0.01 0.13 0.47 -0.51 4.44 4.55 1boeA1 PRO 42 HB2 -0.02 -0.09 0.28 -0.04 2.28 2.41 1boeA1 PRO 42 HB3 -0.01 0.12 0.13 -0.04 2.02 2.23 1boeA1 PRO 42 HG2 -0.01 -0.09 0.12 -0.04 2.03 2.01 1boeA1 PRO 42 HG3 -0.01 0.03 0.16 -0.04 2.03 2.17 1boeA1 PRO 42 HD2 -0.01 0.31 -0.11 -0.04 3.68 3.84 1boeA1 PRO 42 HD3 -0.00 -0.13 -0.09 -0.04 3.65 3.39 1boeA1 LEU 43 H 0.02 0.65 -0.13 -0.55 8.37 8.36 1boeA1 LEU 43 HA -0.01 0.12 0.48 -0.75 4.35 4.19 1boeA1 LEU 43 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 1boeA1 LEU 43 HB3 0.02 0.03 0.07 -0.04 1.64 1.71 1boeA1 LEU 43 HG 0.00 -0.10 -0.18 -0.04 1.64 1.32 1boeA1 LEU 43 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1boeA1 LEU 43 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1boeA1 HIS 44 H 0.07 0.11 -0.23 -0.55 8.41 7.82 1boeA1 HIS 44 HA -0.07 0.24 0.82 -0.75 4.63 4.86 1boeA1 HIS 44 HB2 -0.04 0.05 -0.03 -0.04 3.26 3.21 1boeA1 HIS 44 HB3 -0.03 0.02 0.09 -0.04 3.20 3.23 1boeA1 HIS 44 HD2 -0.04 0.01 0.12 -0.04 6.97 7.02 1boeA1 HIS 44 HE1 -0.12 0.04 0.00 -0.04 7.75 7.62 1boeA1 ALA 45 H -0.08 0.26 -0.43 -0.55 8.40 7.60 1boeA1 ALA 45 HA -0.10 0.26 0.89 -0.75 4.34 4.64 1boeA1 ALA 45 HB3 -0.03 0.04 -0.10 -0.04 1.41 1.28 1boeA1 LEU 46 H -0.13 0.21 -0.05 -0.55 8.37 7.86 1boeA1 LEU 46 HA -0.12 0.04 0.63 -0.75 4.35 4.15 1boeA1 LEU 46 HB2 -0.11 0.03 -0.17 -0.04 1.64 1.35 1boeA1 LEU 46 HB3 -0.09 -0.02 -0.22 -0.04 1.64 1.27 1boeA1 LEU 46 HG -0.18 -0.02 -0.22 -0.04 1.64 1.18 1boeA1 LEU 46 HD13 -0.11 0.03 0.01 -0.04 0.93 0.83 1boeA1 LEU 46 HD23 -0.07 -0.00 0.03 -0.04 0.89 0.80 1boeA1 LEU 47 H -0.30 0.14 -0.93 -0.55 8.37 6.74 1boeA1 LEU 47 HA -0.81 0.15 0.93 -0.75 4.35 3.87 1boeA1 LEU 47 HB2 -0.65 -0.05 0.03 -0.04 1.64 0.93 1boeA1 LEU 47 HB3 -0.39 0.10 -0.02 -0.04 1.64 1.29 1boeA1 LEU 47 HG -0.37 -0.28 -0.40 -0.04 1.64 0.55 1boeA1 LEU 47 HD13 -0.52 0.06 0.00 -0.04 0.93 0.43 1boeA1 LEU 47 HD23 -0.25 0.06 -0.11 -0.04 0.89 0.54 1boeA1 HIS 48 H -0.32 0.12 0.03 -0.55 8.41 7.69 1boeA1 HIS 48 HA 0.12 0.15 0.43 -0.75 4.63 4.57 1boeA1 HIS 48 HB2 -0.02 -0.03 0.06 -0.04 3.26 3.23 1boeA1 HIS 48 HB3 0.03 0.07 -0.02 -0.04 3.20 3.24 1boeA1 HIS 48 HD2 0.12 0.02 0.01 -0.04 6.97 7.07 1boeA1 HIS 48 HE1 0.13 0.02 -0.04 -0.04 7.75 7.82 1boeA1 GLY 49 H -0.03 -0.12 -0.15 -0.55 8.43 7.59 1boeA1 GLY 49 HA2 -0.02 -0.07 -0.63 -0.51 4.01 2.79 1boeA1 GLY 49 HA3 0.03 0.19 0.59 -0.51 4.01 4.31 1boeA1 ARG 50 H -0.06 0.11 0.43 -0.55 8.46 8.39 1boeA1 ARG 50 HA -0.01 0.19 0.87 -0.75 4.34 4.64 1boeA1 ARG 50 HB2 -0.03 -0.05 0.20 -0.04 1.90 1.98 1boeA1 ARG 50 HB3 -0.01 -0.09 0.17 -0.04 1.80 1.83 1boeA1 ARG 50 HG2 0.01 0.11 0.08 -0.04 1.67 1.83 1boeA1 ARG 50 HG3 0.03 -0.04 -0.20 -0.04 1.67 1.41 1boeA1 ARG 50 HD2 0.01 -0.04 0.06 -0.04 3.22 3.21 1boeA1 ARG 50 HD3 0.02 0.01 0.01 -0.04 3.22 3.23 1boeA1 GLY 51 H -0.06 0.25 0.21 -0.55 8.43 8.28 1boeA1 GLY 51 HA2 -0.04 0.06 0.45 -0.51 4.01 3.96 1boeA1 GLY 51 HA3 -0.07 -0.09 0.12 -0.51 4.01 3.46 1boeA1 VAL 52 H -0.04 0.73 0.23 -0.55 8.24 8.60 1boeA1 VAL 52 HA -0.02 0.25 0.66 -0.75 4.13 4.26 1boeA1 VAL 52 HB -0.02 -0.01 -0.15 -0.04 2.12 1.90 1boeA1 VAL 52 HG13 -0.02 0.06 -0.38 -0.04 0.97 0.59 1boeA1 VAL 52 HG23 -0.02 0.06 -0.13 -0.04 0.95 0.82 1boeA1 CYS 53 H -0.02 0.30 0.03 -0.55 8.50 8.27 1boeA1 CYS 53 HA -0.02 0.34 0.86 -0.75 4.58 5.01 1boeA1 CYS 53 HB2 -0.01 -0.02 0.15 -0.04 2.97 3.04 1boeA1 CYS 53 HB3 -0.01 0.02 -0.11 -0.04 2.97 2.83 1boeA1 LEU 54 H -0.02 0.40 0.33 -0.55 8.37 8.54 1boeA1 LEU 54 HA -0.01 0.07 0.91 -0.75 4.35 4.57 1boeA1 LEU 54 HB2 -0.01 0.04 0.00 -0.04 1.64 1.63 1boeA1 LEU 54 HB3 -0.01 0.12 0.02 -0.04 1.64 1.73 1boeA1 LEU 54 HG -0.01 -0.08 0.13 -0.04 1.64 1.64 1boeA1 LEU 54 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 1boeA1 LEU 54 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1boeA1 ASN 55 H -0.01 0.06 0.13 -0.55 8.53 8.16 1boeA1 ASN 55 HA -0.01 0.08 0.22 -0.75 4.76 4.30 1boeA1 ASN 55 HB2 -0.01 -0.04 0.12 -0.04 2.88 2.91 1boeA1 ASN 55 HB3 -0.00 0.01 -0.02 -0.04 2.79 2.73 1boeA1 ASN 55 HD21 -0.00 -0.00 -0.00 -0.04 7.03 6.98 1boeA1 ASN 55 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 1boeA1 GLU 56 H -0.01 0.28 0.10 -0.55 8.60 8.43 1boeA1 GLU 56 HA -0.01 0.11 0.55 -0.75 4.29 4.19 1boeA1 GLU 56 HB2 -0.01 -0.07 0.18 -0.04 2.09 2.14 1boeA1 GLU 56 HB3 -0.01 0.28 0.15 -0.04 1.99 2.37 1boeA1 GLU 56 HG2 -0.00 -0.07 0.18 -0.04 2.34 2.41 1boeA1 GLU 56 HG3 -0.00 -0.09 0.03 -0.04 2.34 2.24 1boeA1 LYS 57 H -0.01 0.17 -0.92 -0.55 8.42 7.12 1boeA1 LYS 57 HA -0.00 0.19 0.67 -0.75 4.32 4.42 1boeA1 LYS 57 HB2 -0.00 -0.12 0.08 -0.04 1.87 1.78 1boeA1 LYS 57 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.78 1boeA1 LYS 57 HG2 -0.00 -0.06 -0.21 -0.04 1.46 1.15 1boeA1 LYS 57 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.36 1boeA1 LYS 57 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 1boeA1 LYS 57 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1boeA1 LYS 57 HE2 -0.00 0.03 0.03 -0.04 2.99 3.00 1boeA1 LYS 57 HE3 -0.00 0.05 -0.19 -0.04 2.99 2.81 1boeA1 SER 58 H -0.01 0.07 -0.04 -0.55 8.46 7.94 1boeA1 SER 58 HA -0.00 0.11 0.22 -0.75 4.49 4.07 1boeA1 SER 58 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 1boeA1 SER 58 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.94