============================================================================= 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 -9.738 -2.119 4.209 -99.200 -91.000 HIS 32 0.900 -10.348 8.484 1.823 -99.200 -91.000 HIS 36 0.900 -12.659 3.051 0.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1boeA2 ALA 13 HA 0.00 -0.12 0.08 -0.75 4.34 3.55 1boeA2 ALA 13 HB3 0.00 -0.08 -0.11 -0.04 1.41 1.18 1boeA2 LEU 14 H 0.00 0.00 -0.18 -0.55 8.37 7.65 1boeA2 LEU 14 HA -0.00 0.06 0.30 -0.75 4.35 3.95 1boeA2 LEU 14 HB2 -0.00 -0.09 -0.02 -0.04 1.64 1.49 1boeA2 LEU 14 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 1boeA2 LEU 14 HG 0.00 0.04 -0.01 -0.04 1.64 1.63 1boeA2 LEU 14 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1boeA2 LEU 14 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 1boeA2 ALA 15 H -0.00 0.05 0.10 -0.55 8.40 8.00 1boeA2 ALA 15 HA -0.00 0.22 0.80 -0.75 4.34 4.61 1boeA2 ALA 15 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1boeA2 GLU 16 H -0.00 0.16 0.14 -0.55 8.60 8.34 1boeA2 GLU 16 HA -0.00 0.26 0.73 -0.75 4.29 4.51 1boeA2 GLU 16 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 1boeA2 GLU 16 HB3 -0.00 -0.00 0.13 -0.04 1.99 2.08 1boeA2 GLU 16 HG2 -0.01 0.36 0.20 -0.04 2.34 2.86 1boeA2 GLU 16 HG3 -0.00 -0.10 0.03 -0.04 2.34 2.22 1boeA2 GLY 17 H -0.01 0.42 0.23 -0.55 8.43 8.52 1boeA2 GLY 17 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.76 1boeA2 GLY 17 HA3 -0.00 0.18 0.71 -0.51 4.01 4.39 1boeA2 GLN 18 H -0.01 0.15 -0.43 -0.55 8.47 7.63 1boeA2 GLN 18 HA -0.00 0.08 0.46 -0.75 4.36 4.15 1boeA2 GLN 18 HB2 -0.00 -0.05 -0.03 -0.04 2.15 2.03 1boeA2 GLN 18 HB3 -0.00 0.00 -0.09 -0.04 2.02 1.88 1boeA2 GLN 18 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 1boeA2 GLN 18 HG3 -0.00 -0.06 -0.00 -0.04 2.39 2.28 1boeA2 GLN 18 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 1boeA2 GLN 18 HE22 -0.00 0.06 0.03 -0.04 7.69 7.73 1boeA2 SER 19 H -0.01 0.11 0.17 -0.55 8.46 8.19 1boeA2 SER 19 HA -0.01 0.32 0.58 -0.75 4.49 4.63 1boeA2 SER 19 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1boeA2 SER 19 HB3 -0.01 0.07 0.02 -0.04 3.93 3.96 1boeA2 CYS 20 H -0.02 0.28 -0.07 -0.55 8.50 8.14 1boeA2 CYS 20 HA -0.01 0.23 0.67 -0.75 4.58 4.72 1boeA2 CYS 20 HB2 -0.01 -0.08 0.12 -0.04 2.97 2.96 1boeA2 CYS 20 HB3 -0.01 0.08 -0.30 -0.04 2.97 2.69 1boeA2 GLY 21 H -0.03 0.27 0.11 -0.55 8.43 8.24 1boeA2 GLY 21 HA2 -0.11 0.03 0.57 -0.51 4.01 3.98 1boeA2 GLY 21 HA3 -0.08 0.13 0.05 -0.51 4.01 3.60 1boeA2 VAL 22 H -0.28 0.84 0.28 -0.55 8.24 8.54 1boeA2 VAL 22 HA -0.08 0.03 0.41 -0.75 4.13 3.74 1boeA2 VAL 22 HB -0.11 0.03 0.08 -0.04 2.12 2.09 1boeA2 VAL 22 HG13 -0.11 -0.02 0.03 -0.04 0.97 0.83 1boeA2 VAL 22 HG23 -0.78 -0.02 0.10 -0.04 0.95 0.21 1boeA2 TYR 23 H -0.29 0.05 -0.71 -0.55 8.29 6.79 1boeA2 TYR 23 HA 0.01 0.16 0.74 -0.75 4.56 4.72 1boeA2 TYR 23 HB2 0.03 0.08 0.02 -0.04 3.06 3.15 1boeA2 TYR 23 HB3 0.02 -0.04 0.16 -0.04 2.98 3.09 1boeA2 TYR 23 HD2 0.04 0.07 -0.18 -0.04 7.15 7.04 1boeA2 TYR 23 HE2 -0.04 -0.06 -0.11 -0.04 6.85 6.60 1boeA2 THR 24 H 0.03 0.74 -0.35 -0.55 8.28 8.15 1boeA2 THR 24 HA 0.05 0.16 0.73 -0.75 4.39 4.57 1boeA2 THR 24 HB 0.00 -0.05 0.27 -0.04 4.32 4.51 1boeA2 THR 24 HG23 0.01 0.04 0.09 -0.04 1.22 1.32 1boeA2 GLU 25 H 0.01 -0.03 0.11 -0.55 8.60 8.15 1boeA2 GLU 25 HA 0.02 0.23 0.62 -0.75 4.29 4.41 1boeA2 GLU 25 HB2 0.01 -0.10 -0.02 -0.04 2.09 1.94 1boeA2 GLU 25 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 1boeA2 GLU 25 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 1boeA2 GLU 25 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 1boeA2 ARG 26 H 0.01 0.13 0.04 -0.55 8.46 8.09 1boeA2 ARG 26 HA 0.01 0.17 0.87 -0.75 4.34 4.64 1boeA2 ARG 26 HB2 0.01 -0.02 0.20 -0.04 1.90 2.04 1boeA2 ARG 26 HB3 0.01 0.08 0.07 -0.04 1.80 1.92 1boeA2 ARG 26 HG2 0.02 0.10 -0.14 -0.04 1.67 1.61 1boeA2 ARG 26 HG3 0.01 -0.15 -0.05 -0.04 1.67 1.44 1boeA2 ARG 26 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1boeA2 ARG 26 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1boeA2 CYS 27 H -0.00 0.09 -0.19 -0.55 8.50 7.85 1boeA2 CYS 27 HA -0.00 -0.09 0.14 -0.75 4.58 3.88 1boeA2 CYS 27 HB2 -0.00 0.03 -0.44 -0.04 2.97 2.52 1boeA2 CYS 27 HB3 -0.00 0.08 -0.27 -0.04 2.97 2.74 1boeA2 ALA 28 H -0.00 0.46 -0.03 -0.55 8.40 8.28 1boeA2 ALA 28 HA 0.00 0.02 0.34 -0.75 4.34 3.95 1boeA2 ALA 28 HB3 -0.00 -0.04 0.00 -0.04 1.41 1.33 1boeA2 GLN 29 H 0.00 0.07 0.15 -0.55 8.47 8.14 1boeA2 GLN 29 HA 0.00 0.14 0.38 -0.75 4.36 4.13 1boeA2 GLN 29 HB2 0.00 0.05 0.16 -0.04 2.15 2.31 1boeA2 GLN 29 HB3 0.00 -0.12 0.19 -0.04 2.02 2.06 1boeA2 GLN 29 HG2 0.00 -0.12 -0.02 -0.04 2.40 2.22 1boeA2 GLN 29 HG3 0.00 0.09 -0.16 -0.04 2.39 2.27 1boeA2 GLN 29 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1boeA2 GLN 29 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1boeA2 GLY 30 H -0.00 0.02 -0.06 -0.55 8.43 7.84 1boeA2 GLY 30 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1boeA2 GLY 30 HA3 -0.00 -0.09 0.25 -0.51 4.01 3.66 1boeA2 LEU 31 H -0.00 0.09 -1.09 -0.55 8.37 6.83 1boeA2 LEU 31 HA -0.00 -0.04 0.41 -0.75 4.35 3.96 1boeA2 LEU 31 HB2 -0.00 0.04 -0.25 -0.04 1.64 1.39 1boeA2 LEU 31 HB3 -0.00 -0.09 -0.38 -0.04 1.64 1.12 1boeA2 LEU 31 HG -0.00 -0.10 -0.31 -0.04 1.64 1.18 1boeA2 LEU 31 HD13 -0.00 -0.00 -0.30 -0.04 0.93 0.58 1boeA2 LEU 31 HD23 -0.01 0.04 -0.52 -0.04 0.89 0.37 1boeA2 ARG 32 H -0.01 0.26 0.02 -0.55 8.46 8.18 1boeA2 ARG 32 HA -0.01 0.12 0.51 -0.75 4.34 4.21 1boeA2 ARG 32 HB2 -0.01 -0.02 -0.14 -0.04 1.90 1.69 1boeA2 ARG 32 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 1boeA2 ARG 32 HG2 -0.00 0.21 -0.76 -0.04 1.67 1.08 1boeA2 ARG 32 HG3 -0.00 -0.09 -0.10 -0.04 1.67 1.43 1boeA2 ARG 32 HD2 -0.00 -0.15 0.07 -0.04 3.22 3.10 1boeA2 ARG 32 HD3 -0.00 0.19 0.25 -0.04 3.22 3.63 1boeA2 CYS 33 H -0.02 0.21 0.06 -0.55 8.50 8.21 1boeA2 CYS 33 HA -0.03 -0.02 0.30 -0.75 4.58 4.08 1boeA2 CYS 33 HB2 -0.04 0.10 -0.03 -0.04 2.97 2.96 1boeA2 CYS 33 HB3 -0.07 -0.12 -0.31 -0.04 2.97 2.43 1boeA2 LEU 34 H -0.03 0.46 0.21 -0.55 8.37 8.47 1boeA2 LEU 34 HA -0.04 0.17 0.82 -0.75 4.35 4.54 1boeA2 LEU 34 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.65 1boeA2 LEU 34 HB3 -0.02 0.07 0.02 -0.04 1.64 1.67 1boeA2 LEU 34 HG -0.01 -0.00 -0.08 -0.04 1.64 1.50 1boeA2 LEU 34 HD13 -0.02 0.04 0.09 -0.04 0.93 0.99 1boeA2 LEU 34 HD23 -0.02 0.08 -0.61 -0.04 0.89 0.31 1boeA2 PRO 35 HA -0.03 -0.17 0.68 -0.51 4.44 4.40 1boeA2 PRO 35 HB2 -0.01 0.02 0.20 -0.04 2.28 2.45 1boeA2 PRO 35 HB3 -0.03 -0.22 0.24 -0.04 2.02 1.97 1boeA2 PRO 35 HG2 -0.02 0.17 0.18 -0.04 2.03 2.32 1boeA2 PRO 35 HG3 -0.03 0.06 0.14 -0.04 2.03 2.16 1boeA2 PRO 35 HD2 -0.02 0.22 0.25 -0.04 3.68 4.08 1boeA2 PRO 35 HD3 -0.04 0.18 0.22 -0.04 3.65 3.97 1boeA2 ARG 36 H -0.02 -0.01 0.25 -0.55 8.46 8.13 1boeA2 ARG 36 HA -0.01 0.13 0.32 -0.75 4.34 4.02 1boeA2 ARG 36 HB2 -0.00 -0.05 0.03 -0.04 1.90 1.84 1boeA2 ARG 36 HB3 -0.00 -0.08 0.11 -0.04 1.80 1.79 1boeA2 ARG 36 HG2 -0.01 -0.02 0.07 -0.04 1.67 1.67 1boeA2 ARG 36 HG3 -0.01 0.09 0.09 -0.04 1.67 1.80 1boeA2 ARG 36 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 1boeA2 ARG 36 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1boeA2 GLN 37 H -0.00 0.10 0.01 -0.55 8.47 8.03 1boeA2 GLN 37 HA -0.00 0.12 0.53 -0.75 4.36 4.26 1boeA2 GLN 37 HB2 -0.00 -0.05 0.02 -0.04 2.15 2.08 1boeA2 GLN 37 HB3 -0.00 0.02 0.19 -0.04 2.02 2.19 1boeA2 GLN 37 HG2 -0.00 0.16 0.19 -0.04 2.40 2.71 1boeA2 GLN 37 HG3 -0.01 0.07 -0.18 -0.04 2.39 2.23 1boeA2 GLN 37 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 1boeA2 GLN 37 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.66 1boeA2 ASP 38 H 0.00 -0.00 -0.09 -0.55 8.40 7.76 1boeA2 ASP 38 HA -0.00 0.30 0.89 -0.75 4.63 5.06 1boeA2 ASP 38 HB2 -0.00 -0.13 0.17 -0.04 2.71 2.72 1boeA2 ASP 38 HB3 -0.00 0.10 0.14 -0.04 2.70 2.89 1boeA2 GLU 39 H 0.00 0.11 0.10 -0.55 8.60 8.27 1boeA2 GLU 39 HA 0.00 0.30 0.91 -0.75 4.29 4.74 1boeA2 GLU 39 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 1boeA2 GLU 39 HB3 0.00 -0.00 0.13 -0.04 1.99 2.08 1boeA2 GLU 39 HG2 0.00 0.02 0.16 -0.04 2.34 2.48 1boeA2 GLU 39 HG3 0.00 0.06 0.09 -0.04 2.34 2.45 1boeA2 GLU 40 H 0.00 -0.10 -0.24 -0.55 8.60 7.71 1boeA2 GLU 40 HA 0.01 0.28 0.82 -0.75 4.29 4.64 1boeA2 GLU 40 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 1boeA2 GLU 40 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 1boeA2 GLU 40 HG2 0.00 0.13 -0.10 -0.04 2.34 2.33 1boeA2 GLU 40 HG3 0.00 -0.25 -0.08 -0.04 2.34 1.97 1boeA2 LYS 41 H 0.02 0.10 -0.01 -0.55 8.42 7.98 1boeA2 LYS 41 HA 0.02 0.29 0.88 -0.75 4.32 4.76 1boeA2 LYS 41 HB2 0.03 -0.01 -0.03 -0.04 1.87 1.82 1boeA2 LYS 41 HB3 0.05 -0.04 0.19 -0.04 1.79 1.95 1boeA2 LYS 41 HG2 0.10 -0.01 -0.04 -0.04 1.46 1.48 1boeA2 LYS 41 HG3 0.04 0.09 0.00 -0.04 1.46 1.55 1boeA2 LYS 41 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 1boeA2 LYS 41 HD3 0.07 -0.02 0.00 -0.04 1.68 1.69 1boeA2 LYS 41 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1boeA2 LYS 41 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1boeA2 PRO 42 HA 0.01 -0.09 0.41 -0.51 4.44 4.25 1boeA2 PRO 42 HB2 0.00 0.09 0.01 -0.04 2.28 2.34 1boeA2 PRO 42 HB3 0.00 0.02 -0.23 -0.04 2.02 1.77 1boeA2 PRO 42 HG2 0.01 0.11 -0.11 -0.04 2.03 1.99 1boeA2 PRO 42 HG3 0.00 -0.10 -0.20 -0.04 2.03 1.70 1boeA2 PRO 42 HD2 0.01 0.23 0.02 -0.04 3.68 3.90 1boeA2 PRO 42 HD3 0.01 -0.00 -0.84 -0.04 3.65 2.78 1boeA2 LEU 43 H 0.00 0.10 0.16 -0.55 8.37 8.09 1boeA2 LEU 43 HA 0.01 0.01 0.36 -0.75 4.35 3.98 1boeA2 LEU 43 HB2 0.02 0.30 0.08 -0.04 1.64 2.00 1boeA2 LEU 43 HB3 0.01 -0.00 0.18 -0.04 1.64 1.79 1boeA2 LEU 43 HG 0.01 -0.06 -0.47 -0.04 1.64 1.08 1boeA2 LEU 43 HD13 0.00 0.02 -0.04 -0.04 0.93 0.86 1boeA2 LEU 43 HD23 -0.00 -0.01 0.06 -0.04 0.89 0.89 1boeA2 HIS 44 H 0.04 -0.15 -0.47 -0.55 8.41 7.29 1boeA2 HIS 44 HA -0.05 0.05 0.37 -0.75 4.63 4.24 1boeA2 HIS 44 HB2 -0.01 0.21 -0.24 -0.04 3.26 3.17 1boeA2 HIS 44 HB3 -0.00 0.09 -0.09 -0.04 3.20 3.16 1boeA2 HIS 44 HD2 0.03 0.01 0.06 -0.04 6.97 7.03 1boeA2 HIS 44 HE1 0.05 -0.00 0.01 -0.04 7.75 7.77 1boeA2 ALA 45 H -0.06 -0.11 0.11 -0.55 8.40 7.80 1boeA2 ALA 45 HA -0.11 0.33 0.83 -0.75 4.34 4.63 1boeA2 ALA 45 HB3 -0.03 0.07 -0.09 -0.04 1.41 1.32 1boeA2 LEU 46 H -0.07 0.11 0.15 -0.55 8.37 8.02 1boeA2 LEU 46 HA -0.08 -0.04 0.54 -0.75 4.35 4.02 1boeA2 LEU 46 HB2 -0.07 0.08 -0.21 -0.04 1.64 1.39 1boeA2 LEU 46 HB3 -0.06 -0.05 -0.15 -0.04 1.64 1.34 1boeA2 LEU 46 HG -0.07 0.06 -0.25 -0.04 1.64 1.33 1boeA2 LEU 46 HD13 -0.11 -0.05 -0.13 -0.04 0.93 0.60 1boeA2 LEU 46 HD23 -0.15 0.06 -0.33 -0.04 0.89 0.43 1boeA2 LEU 47 H -0.17 -0.12 -0.70 -0.55 8.37 6.83 1boeA2 LEU 47 HA -0.52 0.12 0.48 -0.75 4.35 3.67 1boeA2 LEU 47 HB2 -0.33 0.00 -0.06 -0.04 1.64 1.21 1boeA2 LEU 47 HB3 -0.25 0.12 -0.04 -0.04 1.64 1.44 1boeA2 LEU 47 HG -0.14 -0.35 -0.09 -0.04 1.64 1.02 1boeA2 LEU 47 HD13 -0.02 0.05 -0.19 -0.04 0.93 0.73 1boeA2 LEU 47 HD23 -0.12 0.04 -0.07 -0.04 0.89 0.71 1boeA2 HIS 48 H -0.18 0.02 -0.17 -0.55 8.41 7.53 1boeA2 HIS 48 HA 0.10 0.16 0.52 -0.75 4.63 4.65 1boeA2 HIS 48 HB2 -0.12 -0.03 0.05 -0.04 3.26 3.12 1boeA2 HIS 48 HB3 -0.03 0.07 -0.08 -0.04 3.20 3.12 1boeA2 HIS 48 HD2 0.16 0.06 -0.03 -0.04 6.97 7.11 1boeA2 HIS 48 HE1 0.07 0.01 -0.03 -0.04 7.75 7.76 1boeA2 GLY 49 H -0.02 0.35 0.01 -0.55 8.43 8.22 1boeA2 GLY 49 HA2 -0.03 -0.04 -0.04 -0.51 4.01 3.39 1boeA2 GLY 49 HA3 0.02 0.17 0.57 -0.51 4.01 4.26 1boeA2 ARG 50 H -0.05 0.03 0.12 -0.55 8.46 8.01 1boeA2 ARG 50 HA -0.02 0.19 0.59 -0.75 4.34 4.35 1boeA2 ARG 50 HB2 -0.03 -0.19 0.04 -0.04 1.90 1.68 1boeA2 ARG 50 HB3 -0.02 0.02 0.17 -0.04 1.80 1.94 1boeA2 ARG 50 HG2 -0.01 0.38 -0.39 -0.04 1.67 1.60 1boeA2 ARG 50 HG3 -0.01 -0.16 -0.45 -0.04 1.67 1.01 1boeA2 ARG 50 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.18 1boeA2 ARG 50 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1boeA2 GLY 51 H -0.04 0.34 0.09 -0.55 8.43 8.27 1boeA2 GLY 51 HA2 -0.03 0.07 0.81 -0.51 4.01 4.36 1boeA2 GLY 51 HA3 -0.04 -0.03 0.39 -0.51 4.01 3.82 1boeA2 VAL 52 H -0.03 0.68 0.34 -0.55 8.24 8.68 1boeA2 VAL 52 HA -0.02 0.29 0.73 -0.75 4.13 4.37 1boeA2 VAL 52 HB -0.01 0.00 -0.13 -0.04 2.12 1.94 1boeA2 VAL 52 HG13 -0.01 -0.03 -0.35 -0.04 0.97 0.55 1boeA2 VAL 52 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.73 1boeA2 CYS 53 H -0.01 0.31 0.08 -0.55 8.50 8.32 1boeA2 CYS 53 HA -0.02 0.37 0.81 -0.75 4.58 4.99 1boeA2 CYS 53 HB2 -0.01 0.03 0.17 -0.04 2.97 3.12 1boeA2 CYS 53 HB3 -0.01 0.00 -0.15 -0.04 2.97 2.77 1boeA2 LEU 54 H -0.01 0.39 0.27 -0.55 8.37 8.48 1boeA2 LEU 54 HA -0.01 0.08 0.87 -0.75 4.35 4.55 1boeA2 LEU 54 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 1boeA2 LEU 54 HB3 -0.01 0.13 -0.04 -0.04 1.64 1.68 1boeA2 LEU 54 HG -0.01 -0.03 0.07 -0.04 1.64 1.64 1boeA2 LEU 54 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 1boeA2 LEU 54 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1boeA2 ASN 55 H -0.00 0.06 0.11 -0.55 8.53 8.15 1boeA2 ASN 55 HA -0.00 0.08 0.24 -0.75 4.76 4.32 1boeA2 ASN 55 HB2 -0.00 0.05 0.03 -0.04 2.88 2.92 1boeA2 ASN 55 HB3 -0.00 0.02 0.12 -0.04 2.79 2.88 1boeA2 ASN 55 HD21 -0.00 0.09 0.00 -0.04 7.03 7.08 1boeA2 ASN 55 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1boeA2 GLU 56 H -0.00 0.57 0.25 -0.55 8.60 8.87 1boeA2 GLU 56 HA -0.00 0.09 0.54 -0.75 4.29 4.15 1boeA2 GLU 56 HB2 -0.00 -0.09 0.12 -0.04 2.09 2.08 1boeA2 GLU 56 HB3 -0.00 0.17 -0.01 -0.04 1.99 2.10 1boeA2 GLU 56 HG2 -0.00 -0.04 0.16 -0.04 2.34 2.42 1boeA2 GLU 56 HG3 -0.00 -0.17 -0.02 -0.04 2.34 2.10 1boeA2 LYS 57 H -0.00 0.15 -0.91 -0.55 8.42 7.10 1boeA2 LYS 57 HA -0.00 0.23 0.79 -0.75 4.32 4.58 1boeA2 LYS 57 HB2 -0.00 -0.17 0.10 -0.04 1.87 1.76 1boeA2 LYS 57 HB3 -0.00 0.04 0.00 -0.04 1.79 1.79 1boeA2 LYS 57 HG2 -0.00 -0.04 -0.32 -0.04 1.46 1.05 1boeA2 LYS 57 HG3 -0.00 -0.04 -0.06 -0.04 1.46 1.32 1boeA2 LYS 57 HD2 -0.00 0.06 -0.04 -0.04 1.69 1.66 1boeA2 LYS 57 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.57 1boeA2 LYS 57 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1boeA2 LYS 57 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1boeA2 SER 58 H -0.00 0.06 -0.03 -0.55 8.46 7.95 1boeA2 SER 58 HA -0.00 0.10 0.21 -0.75 4.49 4.04 1boeA2 SER 58 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 1boeA2 SER 58 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96