============================================================================= 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 -10.512 -2.319 3.961 -99.200 -91.000 HIS 32 0.900 -10.391 8.098 2.392 -99.200 -91.000 HIS 36 0.900 -12.260 3.460 0.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1boeA20 ALA 13 HA 0.00 -0.09 0.08 -0.75 4.34 3.58 1boeA20 ALA 13 HB3 0.00 -0.11 -0.11 -0.04 1.41 1.16 1boeA20 LEU 14 H 0.01 0.02 -0.14 -0.55 8.37 7.70 1boeA20 LEU 14 HA 0.01 0.06 0.30 -0.75 4.35 3.97 1boeA20 LEU 14 HB2 0.01 -0.09 -0.01 -0.04 1.64 1.50 1boeA20 LEU 14 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 1boeA20 LEU 14 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 1boeA20 LEU 14 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1boeA20 LEU 14 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1boeA20 ALA 15 H 0.00 0.04 0.09 -0.55 8.40 7.99 1boeA20 ALA 15 HA 0.00 0.25 0.80 -0.75 4.34 4.64 1boeA20 ALA 15 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 1boeA20 GLU 16 H 0.00 0.18 0.15 -0.55 8.60 8.38 1boeA20 GLU 16 HA 0.00 0.27 0.87 -0.75 4.29 4.68 1boeA20 GLU 16 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 1boeA20 GLU 16 HB3 0.00 -0.00 0.14 -0.04 1.99 2.09 1boeA20 GLU 16 HG2 0.00 0.34 0.23 -0.04 2.34 2.87 1boeA20 GLU 16 HG3 0.00 -0.11 0.03 -0.04 2.34 2.22 1boeA20 GLY 17 H 0.00 0.55 0.22 -0.55 8.43 8.65 1boeA20 GLY 17 HA2 0.00 -0.00 0.25 -0.51 4.01 3.74 1boeA20 GLY 17 HA3 0.00 0.17 0.67 -0.51 4.01 4.35 1boeA20 GLN 18 H 0.00 0.08 -0.53 -0.55 8.47 7.48 1boeA20 GLN 18 HA 0.00 0.09 0.41 -0.75 4.36 4.11 1boeA20 GLN 18 HB2 0.00 -0.08 -0.07 -0.04 2.15 1.97 1boeA20 GLN 18 HB3 0.01 0.01 -0.10 -0.04 2.02 1.90 1boeA20 GLN 18 HG2 0.00 0.03 -0.04 -0.04 2.40 2.36 1boeA20 GLN 18 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.28 1boeA20 GLN 18 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1boeA20 GLN 18 HE22 0.01 0.06 0.03 -0.04 7.69 7.74 1boeA20 SER 19 H 0.01 0.12 0.18 -0.55 8.46 8.22 1boeA20 SER 19 HA 0.01 0.29 0.48 -0.75 4.49 4.51 1boeA20 SER 19 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1boeA20 SER 19 HB3 0.01 0.07 0.04 -0.04 3.93 4.01 1boeA20 CYS 20 H 0.00 0.37 -0.11 -0.55 8.50 8.21 1boeA20 CYS 20 HA 0.02 0.23 0.62 -0.75 4.58 4.69 1boeA20 CYS 20 HB2 0.02 -0.10 0.14 -0.04 2.97 2.99 1boeA20 CYS 20 HB3 0.01 0.10 -0.27 -0.04 2.97 2.77 1boeA20 GLY 21 H 0.02 0.26 0.11 -0.55 8.43 8.28 1boeA20 GLY 21 HA2 -0.03 -0.13 0.54 -0.51 4.01 3.87 1boeA20 GLY 21 HA3 -0.02 0.07 0.12 -0.51 4.01 3.68 1boeA20 VAL 22 H -0.06 0.54 0.31 -0.55 8.24 8.48 1boeA20 VAL 22 HA 0.05 0.02 0.43 -0.75 4.13 3.87 1boeA20 VAL 22 HB 0.13 0.04 0.06 -0.04 2.12 2.30 1boeA20 VAL 22 HG13 -0.00 0.01 0.10 -0.04 0.97 1.04 1boeA20 VAL 22 HG23 -0.16 -0.03 0.05 -0.04 0.95 0.77 1boeA20 TYR 23 H 0.11 0.07 -0.66 -0.55 8.29 7.26 1boeA20 TYR 23 HA -0.01 0.10 0.62 -0.75 4.56 4.52 1boeA20 TYR 23 HB2 -0.01 0.21 0.03 -0.04 3.06 3.24 1boeA20 TYR 23 HB3 0.00 -0.05 0.16 -0.04 2.98 3.06 1boeA20 TYR 23 HD2 -0.01 -0.06 -0.32 -0.04 7.15 6.73 1boeA20 TYR 23 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 1boeA20 THR 24 H 0.10 0.80 -0.38 -0.55 8.28 8.25 1boeA20 THR 24 HA 0.06 0.17 0.73 -0.75 4.39 4.59 1boeA20 THR 24 HB 0.03 -0.06 0.28 -0.04 4.32 4.53 1boeA20 THR 24 HG23 0.03 0.04 0.07 -0.04 1.22 1.31 1boeA20 GLU 25 H 0.02 -0.02 0.11 -0.55 8.60 8.16 1boeA20 GLU 25 HA 0.01 0.28 0.78 -0.75 4.29 4.60 1boeA20 GLU 25 HB2 0.01 -0.09 -0.07 -0.04 2.09 1.90 1boeA20 GLU 25 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 1boeA20 GLU 25 HG2 0.02 -0.07 0.03 -0.04 2.34 2.27 1boeA20 GLU 25 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 1boeA20 ARG 26 H 0.01 0.16 0.04 -0.55 8.46 8.12 1boeA20 ARG 26 HA 0.01 0.13 0.82 -0.75 4.34 4.54 1boeA20 ARG 26 HB2 0.01 -0.05 0.13 -0.04 1.90 1.94 1boeA20 ARG 26 HB3 0.00 0.08 0.15 -0.04 1.80 1.99 1boeA20 ARG 26 HG2 0.00 -0.00 0.01 -0.04 1.67 1.64 1boeA20 ARG 26 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 1boeA20 ARG 26 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 1boeA20 ARG 26 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.09 1boeA20 CYS 27 H 0.01 0.10 -0.14 -0.55 8.50 7.92 1boeA20 CYS 27 HA 0.01 -0.14 0.15 -0.75 4.58 3.84 1boeA20 CYS 27 HB2 0.00 -0.03 -0.40 -0.04 2.97 2.50 1boeA20 CYS 27 HB3 0.00 0.16 -0.20 -0.04 2.97 2.90 1boeA20 ALA 28 H 0.00 0.49 -0.08 -0.55 8.40 8.27 1boeA20 ALA 28 HA 0.00 0.03 0.34 -0.75 4.34 3.95 1boeA20 ALA 28 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1boeA20 GLN 29 H 0.00 0.07 0.16 -0.55 8.47 8.16 1boeA20 GLN 29 HA 0.00 0.05 0.40 -0.75 4.36 4.06 1boeA20 GLN 29 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 1boeA20 GLN 29 HB3 0.00 -0.04 0.17 -0.04 2.02 2.11 1boeA20 GLN 29 HG2 0.00 -0.04 -0.11 -0.04 2.40 2.22 1boeA20 GLN 29 HG3 0.00 0.04 -0.21 -0.04 2.39 2.18 1boeA20 GLN 29 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1boeA20 GLN 29 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1boeA20 GLY 30 H 0.00 0.16 0.13 -0.55 8.43 8.18 1boeA20 GLY 30 HA2 0.00 -0.04 0.37 -0.51 4.01 3.84 1boeA20 GLY 30 HA3 0.00 0.11 0.75 -0.51 4.01 4.37 1boeA20 LEU 31 H 0.00 0.89 -0.54 -0.55 8.37 8.18 1boeA20 LEU 31 HA 0.00 -0.02 0.34 -0.75 4.35 3.92 1boeA20 LEU 31 HB2 0.00 0.35 -0.30 -0.04 1.64 1.65 1boeA20 LEU 31 HB3 0.00 -0.12 -0.36 -0.04 1.64 1.12 1boeA20 LEU 31 HG 0.00 -0.05 -0.24 -0.04 1.64 1.31 1boeA20 LEU 31 HD13 0.00 -0.01 -0.26 -0.04 0.93 0.62 1boeA20 LEU 31 HD23 0.00 0.05 -0.56 -0.04 0.89 0.34 1boeA20 ARG 32 H 0.00 0.31 0.02 -0.55 8.46 8.23 1boeA20 ARG 32 HA 0.01 0.10 0.56 -0.75 4.34 4.25 1boeA20 ARG 32 HB2 0.00 0.02 -0.13 -0.04 1.90 1.75 1boeA20 ARG 32 HB3 0.00 -0.01 -0.10 -0.04 1.80 1.66 1boeA20 ARG 32 HG2 0.00 0.06 0.01 -0.04 1.67 1.70 1boeA20 ARG 32 HG3 0.00 0.07 -0.71 -0.04 1.67 1.00 1boeA20 ARG 32 HD2 0.00 0.01 -0.10 -0.04 3.22 3.09 1boeA20 ARG 32 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 1boeA20 CYS 33 H 0.01 0.21 0.02 -0.55 8.50 8.20 1boeA20 CYS 33 HA -0.00 -0.02 0.10 -0.75 4.58 3.91 1boeA20 CYS 33 HB2 0.01 0.10 -0.09 -0.04 2.97 2.95 1boeA20 CYS 33 HB3 -0.01 -0.15 -0.22 -0.04 2.97 2.55 1boeA20 LEU 34 H -0.01 0.62 0.39 -0.55 8.37 8.83 1boeA20 LEU 34 HA -0.02 0.15 0.96 -0.75 4.35 4.69 1boeA20 LEU 34 HB2 -0.01 -0.03 0.18 -0.04 1.64 1.74 1boeA20 LEU 34 HB3 -0.01 0.08 0.05 -0.04 1.64 1.71 1boeA20 LEU 34 HG -0.01 0.02 -0.04 -0.04 1.64 1.57 1boeA20 LEU 34 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.90 1boeA20 LEU 34 HD23 -0.00 -0.05 -0.52 -0.04 0.89 0.28 1boeA20 PRO 35 HA -0.01 0.01 0.60 -0.51 4.44 4.52 1boeA20 PRO 35 HB2 -0.01 -0.10 0.11 -0.04 2.28 2.24 1boeA20 PRO 35 HB3 -0.02 -0.14 0.22 -0.04 2.02 2.03 1boeA20 PRO 35 HG2 -0.01 0.14 0.13 -0.04 2.03 2.24 1boeA20 PRO 35 HG3 -0.03 0.04 0.14 -0.04 2.03 2.14 1boeA20 PRO 35 HD2 -0.02 0.23 0.25 -0.04 3.68 4.10 1boeA20 PRO 35 HD3 -0.03 0.19 0.26 -0.04 3.65 4.03 1boeA20 ARG 36 H -0.00 0.14 0.19 -0.55 8.46 8.23 1boeA20 ARG 36 HA -0.00 0.17 0.38 -0.75 4.34 4.14 1boeA20 ARG 36 HB2 0.00 -0.08 0.10 -0.04 1.90 1.89 1boeA20 ARG 36 HB3 0.00 0.02 -0.04 -0.04 1.80 1.74 1boeA20 ARG 36 HG2 -0.00 0.06 0.00 -0.04 1.67 1.70 1boeA20 ARG 36 HG3 0.00 0.02 0.02 -0.04 1.67 1.68 1boeA20 ARG 36 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1boeA20 ARG 36 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1boeA20 GLN 37 H -0.00 -0.15 -0.36 -0.55 8.47 7.42 1boeA20 GLN 37 HA 0.00 -0.08 0.24 -0.75 4.36 3.77 1boeA20 GLN 37 HB2 -0.00 0.24 0.17 -0.04 2.15 2.51 1boeA20 GLN 37 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.10 1boeA20 GLN 37 HG2 -0.00 -0.08 -0.04 -0.04 2.40 2.23 1boeA20 GLN 37 HG3 -0.00 -0.00 -0.55 -0.04 2.39 1.80 1boeA20 GLN 37 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1boeA20 GLN 37 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.67 1boeA20 ASP 38 H 0.00 -0.11 -0.25 -0.55 8.40 7.50 1boeA20 ASP 38 HA 0.00 0.29 0.78 -0.75 4.63 4.95 1boeA20 ASP 38 HB2 0.00 -0.22 0.09 -0.04 2.71 2.54 1boeA20 ASP 38 HB3 0.00 0.06 0.10 -0.04 2.70 2.82 1boeA20 GLU 39 H 0.00 0.11 0.13 -0.55 8.60 8.29 1boeA20 GLU 39 HA 0.00 0.28 0.93 -0.75 4.29 4.75 1boeA20 GLU 39 HB2 0.00 0.00 -0.01 -0.04 2.09 2.04 1boeA20 GLU 39 HB3 0.00 0.02 0.00 -0.04 1.99 1.98 1boeA20 GLU 39 HG2 -0.00 0.07 0.08 -0.04 2.34 2.45 1boeA20 GLU 39 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1boeA20 GLU 40 H 0.00 -0.08 -0.02 -0.55 8.60 7.96 1boeA20 GLU 40 HA 0.00 0.18 0.50 -0.75 4.29 4.22 1boeA20 GLU 40 HB2 0.00 -0.12 0.13 -0.04 2.09 2.06 1boeA20 GLU 40 HB3 0.01 0.04 0.19 -0.04 1.99 2.18 1boeA20 GLU 40 HG2 0.01 0.08 0.05 -0.04 2.34 2.43 1boeA20 GLU 40 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1boeA20 LYS 41 H 0.00 0.60 -0.45 -0.55 8.42 8.01 1boeA20 LYS 41 HA 0.01 0.06 0.25 -0.75 4.32 3.88 1boeA20 LYS 41 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 1boeA20 LYS 41 HB3 -0.00 0.02 0.07 -0.04 1.79 1.85 1boeA20 LYS 41 HG2 -0.00 0.06 0.00 -0.04 1.46 1.49 1boeA20 LYS 41 HG3 0.01 -0.02 -0.33 -0.04 1.46 1.08 1boeA20 LYS 41 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1boeA20 LYS 41 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1boeA20 LYS 41 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1boeA20 LYS 41 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1boeA20 PRO 42 HA 0.01 0.00 0.39 -0.51 4.44 4.33 1boeA20 PRO 42 HB2 0.01 0.11 0.00 -0.04 2.28 2.36 1boeA20 PRO 42 HB3 0.00 -0.28 0.01 -0.04 2.02 1.72 1boeA20 PRO 42 HG2 0.01 0.15 -0.14 -0.04 2.03 2.01 1boeA20 PRO 42 HG3 0.00 0.11 -0.29 -0.04 2.03 1.81 1boeA20 PRO 42 HD2 0.01 0.20 -0.04 -0.04 3.68 3.81 1boeA20 PRO 42 HD3 0.01 -0.07 -0.55 -0.04 3.65 2.99 1boeA20 LEU 43 H -0.00 0.06 0.14 -0.55 8.37 8.02 1boeA20 LEU 43 HA -0.02 0.01 0.35 -0.75 4.35 3.94 1boeA20 LEU 43 HB2 0.03 0.26 -0.15 -0.04 1.64 1.74 1boeA20 LEU 43 HB3 0.01 0.02 0.18 -0.04 1.64 1.81 1boeA20 LEU 43 HG -0.00 -0.11 -0.00 -0.04 1.64 1.49 1boeA20 LEU 43 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 1boeA20 LEU 43 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1boeA20 HIS 44 H 0.03 -0.14 -0.67 -0.55 8.41 7.09 1boeA20 HIS 44 HA -0.10 0.00 0.33 -0.75 4.63 4.11 1boeA20 HIS 44 HB2 -0.02 0.20 -0.34 -0.04 3.26 3.06 1boeA20 HIS 44 HB3 -0.00 0.06 -0.04 -0.04 3.20 3.18 1boeA20 HIS 44 HD2 -0.01 0.06 0.06 -0.04 6.97 7.04 1boeA20 HIS 44 HE1 0.34 -0.01 0.01 -0.04 7.75 8.05 1boeA20 ALA 45 H -0.06 -0.14 0.12 -0.55 8.40 7.78 1boeA20 ALA 45 HA 0.07 0.30 0.88 -0.75 4.34 4.83 1boeA20 ALA 45 HB3 0.02 0.12 -0.03 -0.04 1.41 1.47 1boeA20 LEU 46 H -0.07 0.06 0.13 -0.55 8.37 7.94 1boeA20 LEU 46 HA -0.05 0.10 0.63 -0.75 4.35 4.27 1boeA20 LEU 46 HB2 -0.05 0.02 -0.04 -0.04 1.64 1.53 1boeA20 LEU 46 HB3 -0.04 -0.03 -0.09 -0.04 1.64 1.43 1boeA20 LEU 46 HG -0.14 0.05 -0.35 -0.04 1.64 1.16 1boeA20 LEU 46 HD13 -0.05 0.03 0.00 -0.04 0.93 0.88 1boeA20 LEU 46 HD23 -0.07 -0.01 0.07 -0.04 0.89 0.84 1boeA20 LEU 47 H -0.27 -0.03 -0.77 -0.55 8.37 6.76 1boeA20 LEU 47 HA -0.62 0.12 0.60 -0.75 4.35 3.69 1boeA20 LEU 47 HB2 -0.91 0.01 -0.03 -0.04 1.64 0.66 1boeA20 LEU 47 HB3 -0.82 0.11 -0.04 -0.04 1.64 0.85 1boeA20 LEU 47 HG -0.34 -0.32 -0.12 -0.04 1.64 0.82 1boeA20 LEU 47 HD13 -0.52 0.05 -0.10 -0.04 0.93 0.32 1boeA20 LEU 47 HD23 -0.29 0.04 -0.10 -0.04 0.89 0.49 1boeA20 HIS 48 H -0.47 0.04 -0.10 -0.55 8.41 7.34 1boeA20 HIS 48 HA -0.06 0.15 0.46 -0.75 4.63 4.43 1boeA20 HIS 48 HB2 -0.02 -0.02 0.04 -0.04 3.26 3.22 1boeA20 HIS 48 HB3 0.00 0.06 -0.03 -0.04 3.20 3.20 1boeA20 HIS 48 HD2 0.06 0.08 -0.01 -0.04 6.97 7.05 1boeA20 HIS 48 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 1boeA20 GLY 49 H 0.03 0.10 -0.06 -0.55 8.43 7.95 1boeA20 GLY 49 HA2 0.02 -0.07 -0.14 -0.51 4.01 3.31 1boeA20 GLY 49 HA3 0.05 0.17 0.50 -0.51 4.01 4.22 1boeA20 ARG 50 H -0.00 0.21 0.30 -0.55 8.46 8.42 1boeA20 ARG 50 HA 0.02 0.18 0.69 -0.75 4.34 4.47 1boeA20 ARG 50 HB2 0.04 -0.09 0.12 -0.04 1.90 1.92 1boeA20 ARG 50 HB3 0.03 -0.00 0.19 -0.04 1.80 1.97 1boeA20 ARG 50 HG2 0.04 0.37 -0.46 -0.04 1.67 1.58 1boeA20 ARG 50 HG3 0.08 -0.15 -0.28 -0.04 1.67 1.27 1boeA20 ARG 50 HD2 0.06 -0.01 -0.00 -0.04 3.22 3.22 1boeA20 ARG 50 HD3 0.03 -0.01 0.02 -0.04 3.22 3.23 1boeA20 GLY 51 H -0.01 0.69 0.23 -0.55 8.43 8.80 1boeA20 GLY 51 HA2 -0.01 0.04 0.52 -0.51 4.01 4.05 1boeA20 GLY 51 HA3 -0.02 -0.13 0.17 -0.51 4.01 3.51 1boeA20 VAL 52 H -0.01 0.56 0.11 -0.55 8.24 8.36 1boeA20 VAL 52 HA 0.00 0.22 0.61 -0.75 4.13 4.20 1boeA20 VAL 52 HB 0.00 0.01 -0.13 -0.04 2.12 1.96 1boeA20 VAL 52 HG13 0.00 0.05 -0.32 -0.04 0.97 0.66 1boeA20 VAL 52 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.85 1boeA20 CYS 53 H 0.00 0.31 -0.01 -0.55 8.50 8.26 1boeA20 CYS 53 HA -0.00 0.33 0.64 -0.75 4.58 4.80 1boeA20 CYS 53 HB2 0.00 0.02 0.15 -0.04 2.97 3.11 1boeA20 CYS 53 HB3 0.00 0.03 -0.14 -0.04 2.97 2.83 1boeA20 LEU 54 H -0.00 0.40 0.35 -0.55 8.37 8.57 1boeA20 LEU 54 HA 0.00 0.08 0.90 -0.75 4.35 4.57 1boeA20 LEU 54 HB2 -0.00 0.02 -0.05 -0.04 1.64 1.57 1boeA20 LEU 54 HB3 -0.00 0.11 0.03 -0.04 1.64 1.73 1boeA20 LEU 54 HG -0.00 -0.18 0.15 -0.04 1.64 1.56 1boeA20 LEU 54 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1boeA20 LEU 54 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1boeA20 ASN 55 H 0.00 0.08 0.13 -0.55 8.53 8.19 1boeA20 ASN 55 HA 0.00 0.08 0.26 -0.75 4.76 4.35 1boeA20 ASN 55 HB2 0.00 -0.06 0.10 -0.04 2.88 2.88 1boeA20 ASN 55 HB3 0.00 0.04 0.01 -0.04 2.79 2.80 1boeA20 ASN 55 HD21 0.00 0.05 -0.04 -0.04 7.03 7.00 1boeA20 ASN 55 HD22 0.00 0.03 -0.02 -0.04 7.74 7.70 1boeA20 GLU 56 H 0.00 0.20 0.04 -0.55 8.60 8.30 1boeA20 GLU 56 HA -0.00 0.13 0.55 -0.75 4.29 4.22 1boeA20 GLU 56 HB2 0.00 -0.06 0.19 -0.04 2.09 2.19 1boeA20 GLU 56 HB3 0.00 0.29 0.19 -0.04 1.99 2.43 1boeA20 GLU 56 HG2 0.00 0.09 0.19 -0.04 2.34 2.58 1boeA20 GLU 56 HG3 0.00 -0.14 -0.05 -0.04 2.34 2.11 1boeA20 LYS 57 H -0.00 0.16 -0.94 -0.55 8.42 7.09 1boeA20 LYS 57 HA -0.00 0.21 0.72 -0.75 4.32 4.50 1boeA20 LYS 57 HB2 -0.00 -0.10 0.06 -0.04 1.87 1.80 1boeA20 LYS 57 HB3 -0.00 0.05 -0.01 -0.04 1.79 1.79 1boeA20 LYS 57 HG2 0.00 0.09 -0.12 -0.04 1.46 1.39 1boeA20 LYS 57 HG3 0.00 -0.06 -0.10 -0.04 1.46 1.26 1boeA20 LYS 57 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.61 1boeA20 LYS 57 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 1boeA20 LYS 57 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1boeA20 LYS 57 HE3 0.00 0.03 -0.03 -0.04 2.99 2.96 1boeA20 SER 58 H -0.00 0.07 -0.03 -0.55 8.46 7.95 1boeA20 SER 58 HA -0.00 0.10 0.20 -0.75 4.49 4.04 1boeA20 SER 58 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.97 1boeA20 SER 58 HB3 -0.00 0.05 0.05 -0.04 3.93 3.98