============================================================================= 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 -9.557 -1.874 4.342 -99.200 -91.000 HIS 32 0.900 -10.143 7.868 2.249 -99.200 -91.000 HIS 36 0.900 -12.728 2.195 -0.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1boeA9 ALA 13 HA 0.00 -0.10 0.07 -0.75 4.34 3.56 1boeA9 ALA 13 HB3 0.00 -0.10 -0.14 -0.04 1.41 1.14 1boeA9 LEU 14 H 0.00 0.01 -0.15 -0.55 8.37 7.69 1boeA9 LEU 14 HA 0.00 0.06 0.30 -0.75 4.35 3.96 1boeA9 LEU 14 HB2 0.00 -0.08 -0.01 -0.04 1.64 1.51 1boeA9 LEU 14 HB3 0.00 -0.02 0.06 -0.04 1.64 1.63 1boeA9 LEU 14 HG 0.00 0.04 -0.02 -0.04 1.64 1.62 1boeA9 LEU 14 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.78 1boeA9 LEU 14 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1boeA9 ALA 15 H 0.00 0.03 0.07 -0.55 8.40 7.96 1boeA9 ALA 15 HA -0.00 0.26 0.80 -0.75 4.34 4.64 1boeA9 ALA 15 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1boeA9 GLU 16 H -0.00 0.18 0.14 -0.55 8.60 8.38 1boeA9 GLU 16 HA -0.00 0.30 0.92 -0.75 4.29 4.75 1boeA9 GLU 16 HB2 -0.00 0.01 -0.00 -0.04 2.09 2.06 1boeA9 GLU 16 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.10 1boeA9 GLU 16 HG2 -0.00 0.18 0.03 -0.04 2.34 2.51 1boeA9 GLU 16 HG3 -0.00 -0.11 0.04 -0.04 2.34 2.22 1boeA9 GLY 17 H -0.00 0.53 0.19 -0.55 8.43 8.60 1boeA9 GLY 17 HA2 -0.00 0.00 0.23 -0.51 4.01 3.72 1boeA9 GLY 17 HA3 -0.00 0.18 0.70 -0.51 4.01 4.37 1boeA9 GLN 18 H -0.00 0.06 -0.46 -0.55 8.47 7.52 1boeA9 GLN 18 HA 0.00 0.10 0.45 -0.75 4.36 4.15 1boeA9 GLN 18 HB2 -0.00 -0.11 -0.07 -0.04 2.15 1.93 1boeA9 GLN 18 HB3 0.00 0.04 -0.13 -0.04 2.02 1.89 1boeA9 GLN 18 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 1boeA9 GLN 18 HG3 0.00 -0.04 -0.02 -0.04 2.39 2.29 1boeA9 GLN 18 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1boeA9 GLN 18 HE22 0.00 0.03 -0.01 -0.04 7.69 7.68 1boeA9 SER 19 H 0.00 0.10 0.16 -0.55 8.46 8.17 1boeA9 SER 19 HA -0.00 0.32 0.49 -0.75 4.49 4.55 1boeA9 SER 19 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 1boeA9 SER 19 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 1boeA9 CYS 20 H -0.01 0.40 -0.14 -0.55 8.50 8.21 1boeA9 CYS 20 HA 0.00 0.24 0.64 -0.75 4.58 4.71 1boeA9 CYS 20 HB2 -0.00 -0.08 0.11 -0.04 2.97 2.95 1boeA9 CYS 20 HB3 -0.00 0.10 -0.30 -0.04 2.97 2.73 1boeA9 GLY 21 H -0.02 0.29 0.05 -0.55 8.43 8.20 1boeA9 GLY 21 HA2 -0.10 -0.12 0.24 -0.51 4.01 3.52 1boeA9 GLY 21 HA3 -0.06 0.15 -0.27 -0.51 4.01 3.32 1boeA9 VAL 22 H -0.29 1.20 0.29 -0.55 8.24 8.88 1boeA9 VAL 22 HA -0.11 0.01 0.42 -0.75 4.13 3.70 1boeA9 VAL 22 HB -0.20 0.01 0.09 -0.04 2.12 1.98 1boeA9 VAL 22 HG13 -0.13 -0.02 0.12 -0.04 0.97 0.91 1boeA9 VAL 22 HG23 -0.77 -0.06 0.18 -0.04 0.95 0.26 1boeA9 TYR 23 H -0.32 0.08 -0.71 -0.55 8.29 6.79 1boeA9 TYR 23 HA 0.00 0.15 0.72 -0.75 4.56 4.67 1boeA9 TYR 23 HB2 0.04 0.13 0.05 -0.04 3.06 3.24 1boeA9 TYR 23 HB3 0.03 -0.04 0.15 -0.04 2.98 3.07 1boeA9 TYR 23 HD2 0.01 0.08 -0.29 -0.04 7.15 6.91 1boeA9 TYR 23 HE2 -0.10 -0.03 -0.10 -0.04 6.85 6.58 1boeA9 THR 24 H 0.02 0.77 -0.37 -0.55 8.28 8.16 1boeA9 THR 24 HA 0.06 0.16 0.72 -0.75 4.39 4.58 1boeA9 THR 24 HB 0.01 -0.05 0.26 -0.04 4.32 4.50 1boeA9 THR 24 HG23 0.03 0.04 0.08 -0.04 1.22 1.32 1boeA9 GLU 25 H 0.02 -0.01 0.11 -0.55 8.60 8.16 1boeA9 GLU 25 HA 0.02 0.24 0.67 -0.75 4.29 4.47 1boeA9 GLU 25 HB2 0.01 -0.09 -0.10 -0.04 2.09 1.87 1boeA9 GLU 25 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1boeA9 GLU 25 HG2 0.02 -0.06 0.06 -0.04 2.34 2.31 1boeA9 GLU 25 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1boeA9 ARG 26 H 0.01 0.15 0.04 -0.55 8.46 8.11 1boeA9 ARG 26 HA 0.00 0.13 0.78 -0.75 4.34 4.50 1boeA9 ARG 26 HB2 0.01 -0.05 0.19 -0.04 1.90 2.01 1boeA9 ARG 26 HB3 0.00 0.10 0.07 -0.04 1.80 1.93 1boeA9 ARG 26 HG2 0.01 -0.02 -0.17 -0.04 1.67 1.45 1boeA9 ARG 26 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1boeA9 ARG 26 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1boeA9 ARG 26 HD3 0.01 0.05 0.02 -0.04 3.22 3.25 1boeA9 CYS 27 H -0.00 0.13 -0.14 -0.55 8.50 7.94 1boeA9 CYS 27 HA 0.00 -0.15 0.14 -0.75 4.58 3.81 1boeA9 CYS 27 HB2 -0.01 -0.02 -0.39 -0.04 2.97 2.51 1boeA9 CYS 27 HB3 -0.00 0.19 -0.18 -0.04 2.97 2.94 1boeA9 ALA 28 H -0.00 0.56 -0.07 -0.55 8.40 8.34 1boeA9 ALA 28 HA 0.00 0.01 0.34 -0.75 4.34 3.94 1boeA9 ALA 28 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1boeA9 GLN 29 H 0.00 0.07 0.16 -0.55 8.47 8.15 1boeA9 GLN 29 HA 0.00 0.05 0.40 -0.75 4.36 4.06 1boeA9 GLN 29 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 1boeA9 GLN 29 HB3 0.00 -0.04 0.17 -0.04 2.02 2.11 1boeA9 GLN 29 HG2 0.00 -0.04 -0.12 -0.04 2.40 2.20 1boeA9 GLN 29 HG3 0.00 0.04 -0.21 -0.04 2.39 2.18 1boeA9 GLN 29 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 1boeA9 GLN 29 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1boeA9 GLY 30 H -0.00 0.16 0.13 -0.55 8.43 8.17 1boeA9 GLY 30 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 1boeA9 GLY 30 HA3 -0.00 0.11 0.75 -0.51 4.01 4.36 1boeA9 LEU 31 H -0.00 0.87 -0.53 -0.55 8.37 8.16 1boeA9 LEU 31 HA -0.01 -0.04 0.34 -0.75 4.35 3.90 1boeA9 LEU 31 HB2 -0.00 0.35 -0.29 -0.04 1.64 1.65 1boeA9 LEU 31 HB3 -0.01 -0.11 -0.32 -0.04 1.64 1.16 1boeA9 LEU 31 HG -0.00 -0.08 -0.24 -0.04 1.64 1.28 1boeA9 LEU 31 HD13 -0.00 -0.01 -0.24 -0.04 0.93 0.63 1boeA9 LEU 31 HD23 -0.01 -0.05 -0.41 -0.04 0.89 0.38 1boeA9 ARG 32 H -0.01 0.33 0.01 -0.55 8.46 8.24 1boeA9 ARG 32 HA -0.01 0.10 0.56 -0.75 4.34 4.23 1boeA9 ARG 32 HB2 -0.01 0.02 -0.14 -0.04 1.90 1.73 1boeA9 ARG 32 HB3 -0.02 0.01 -0.09 -0.04 1.80 1.66 1boeA9 ARG 32 HG2 -0.01 -0.05 -0.06 -0.04 1.67 1.51 1boeA9 ARG 32 HG3 -0.01 0.30 -0.00 -0.04 1.67 1.92 1boeA9 ARG 32 HD2 -0.01 0.08 -0.56 -0.04 3.22 2.69 1boeA9 ARG 32 HD3 -0.01 -0.05 -0.13 -0.04 3.22 2.99 1boeA9 CYS 33 H -0.03 0.20 0.04 -0.55 8.50 8.17 1boeA9 CYS 33 HA -0.03 -0.03 0.19 -0.75 4.58 3.96 1boeA9 CYS 33 HB2 -0.06 0.09 -0.04 -0.04 2.97 2.92 1boeA9 CYS 33 HB3 -0.07 -0.12 -0.27 -0.04 2.97 2.46 1boeA9 LEU 34 H -0.03 0.60 0.32 -0.55 8.37 8.71 1boeA9 LEU 34 HA -0.04 0.14 0.90 -0.75 4.35 4.59 1boeA9 LEU 34 HB2 -0.02 -0.06 0.19 -0.04 1.64 1.70 1boeA9 LEU 34 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 1boeA9 LEU 34 HG -0.02 0.00 -0.04 -0.04 1.64 1.55 1boeA9 LEU 34 HD13 -0.03 0.04 0.09 -0.04 0.93 0.99 1boeA9 LEU 34 HD23 -0.02 0.12 -0.53 -0.04 0.89 0.41 1boeA9 PRO 35 HA -0.02 -0.03 0.57 -0.51 4.44 4.45 1boeA9 PRO 35 HB2 -0.01 0.00 0.12 -0.04 2.28 2.35 1boeA9 PRO 35 HB3 -0.02 -0.20 0.23 -0.04 2.02 1.99 1boeA9 PRO 35 HG2 -0.02 0.16 0.06 -0.04 2.03 2.19 1boeA9 PRO 35 HG3 -0.03 0.03 0.14 -0.04 2.03 2.13 1boeA9 PRO 35 HD2 -0.03 0.22 0.24 -0.04 3.68 4.08 1boeA9 PRO 35 HD3 -0.04 0.18 0.25 -0.04 3.65 3.99 1boeA9 ARG 36 H -0.01 0.02 0.21 -0.55 8.46 8.13 1boeA9 ARG 36 HA -0.01 0.25 0.69 -0.75 4.34 4.52 1boeA9 ARG 36 HB2 -0.00 -0.09 0.14 -0.04 1.90 1.90 1boeA9 ARG 36 HB3 -0.00 0.03 -0.03 -0.04 1.80 1.75 1boeA9 ARG 36 HG2 -0.01 0.08 -0.06 -0.04 1.67 1.65 1boeA9 ARG 36 HG3 -0.01 -0.04 -0.06 -0.04 1.67 1.52 1boeA9 ARG 36 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1boeA9 ARG 36 HD3 -0.00 0.06 -0.06 -0.04 3.22 3.18 1boeA9 GLN 37 H -0.00 -0.07 0.13 -0.55 8.47 7.98 1boeA9 GLN 37 HA -0.00 0.00 0.34 -0.75 4.36 3.95 1boeA9 GLN 37 HB2 -0.00 0.35 0.05 -0.04 2.15 2.50 1boeA9 GLN 37 HB3 -0.00 0.02 0.20 -0.04 2.02 2.20 1boeA9 GLN 37 HG2 -0.00 -0.24 -0.10 -0.04 2.40 2.02 1boeA9 GLN 37 HG3 -0.01 0.11 -0.27 -0.04 2.39 2.18 1boeA9 GLN 37 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 1boeA9 GLN 37 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 1boeA9 ASP 38 H -0.00 -0.08 -0.13 -0.55 8.40 7.65 1boeA9 ASP 38 HA -0.00 0.30 0.91 -0.75 4.63 5.09 1boeA9 ASP 38 HB2 -0.00 -0.13 0.07 -0.04 2.71 2.62 1boeA9 ASP 38 HB3 -0.00 0.05 0.06 -0.04 2.70 2.77 1boeA9 GLU 39 H -0.00 0.13 0.04 -0.55 8.60 8.23 1boeA9 GLU 39 HA -0.00 0.26 0.86 -0.75 4.29 4.65 1boeA9 GLU 39 HB2 -0.00 -0.00 -0.01 -0.04 2.09 2.04 1boeA9 GLU 39 HB3 -0.00 0.00 0.17 -0.04 1.99 2.12 1boeA9 GLU 39 HG2 -0.00 -0.01 0.12 -0.04 2.34 2.41 1boeA9 GLU 39 HG3 -0.00 0.05 0.08 -0.04 2.34 2.43 1boeA9 GLU 40 H -0.00 0.13 -0.32 -0.55 8.60 7.86 1boeA9 GLU 40 HA -0.00 0.14 0.63 -0.75 4.29 4.30 1boeA9 GLU 40 HB2 0.00 0.08 -0.06 -0.04 2.09 2.08 1boeA9 GLU 40 HB3 0.00 0.14 -0.12 -0.04 1.99 1.97 1boeA9 GLU 40 HG2 0.00 0.08 -0.08 -0.04 2.34 2.30 1boeA9 GLU 40 HG3 0.00 -0.24 0.04 -0.04 2.34 2.10 1boeA9 LYS 41 H -0.01 0.16 0.05 -0.55 8.42 8.06 1boeA9 LYS 41 HA 0.00 0.06 0.32 -0.75 4.32 3.95 1boeA9 LYS 41 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1boeA9 LYS 41 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 1boeA9 LYS 41 HG2 0.01 0.14 -0.11 -0.04 1.46 1.46 1boeA9 LYS 41 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1boeA9 LYS 41 HD2 -0.11 -0.02 0.02 -0.04 1.69 1.54 1boeA9 LYS 41 HD3 -0.13 0.01 -0.03 -0.04 1.68 1.50 1boeA9 LYS 41 HE2 -0.09 -0.00 0.00 -0.04 2.99 2.85 1boeA9 LYS 41 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1boeA9 PRO 42 HA 0.01 -0.04 0.56 -0.51 4.44 4.46 1boeA9 PRO 42 HB2 0.00 0.06 0.12 -0.04 2.28 2.42 1boeA9 PRO 42 HB3 0.00 -0.24 0.26 -0.04 2.02 2.00 1boeA9 PRO 42 HG2 0.01 0.09 0.00 -0.04 2.03 2.08 1boeA9 PRO 42 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1boeA9 PRO 42 HD2 0.01 0.10 0.11 -0.04 3.68 3.85 1boeA9 PRO 42 HD3 0.00 0.12 -0.24 -0.04 3.65 3.49 1boeA9 LEU 43 H -0.00 0.06 0.20 -0.55 8.37 8.09 1boeA9 LEU 43 HA -0.02 0.02 0.36 -0.75 4.35 3.96 1boeA9 LEU 43 HB2 0.02 0.24 -0.34 -0.04 1.64 1.53 1boeA9 LEU 43 HB3 0.01 0.03 0.19 -0.04 1.64 1.83 1boeA9 LEU 43 HG 0.00 0.05 -0.04 -0.04 1.64 1.62 1boeA9 LEU 43 HD13 -0.02 0.01 0.07 -0.04 0.93 0.95 1boeA9 LEU 43 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.76 1boeA9 HIS 44 H 0.05 -0.09 -0.65 -0.55 8.41 7.18 1boeA9 HIS 44 HA -0.06 0.09 0.45 -0.75 4.63 4.36 1boeA9 HIS 44 HB2 -0.02 0.12 -0.34 -0.04 3.26 2.98 1boeA9 HIS 44 HB3 -0.01 0.08 -0.04 -0.04 3.20 3.18 1boeA9 HIS 44 HD2 -0.00 0.03 0.02 -0.04 6.97 6.97 1boeA9 HIS 44 HE1 0.03 -0.02 0.02 -0.04 7.75 7.73 1boeA9 ALA 45 H 0.00 -0.12 0.06 -0.55 8.40 7.79 1boeA9 ALA 45 HA 0.07 0.30 0.91 -0.75 4.34 4.87 1boeA9 ALA 45 HB3 0.02 0.07 -0.08 -0.04 1.41 1.37 1boeA9 LEU 46 H -0.06 0.02 0.03 -0.55 8.37 7.81 1boeA9 LEU 46 HA -0.07 0.14 0.59 -0.75 4.35 4.25 1boeA9 LEU 46 HB2 -0.10 0.04 -0.14 -0.04 1.64 1.40 1boeA9 LEU 46 HB3 -0.06 -0.03 -0.21 -0.04 1.64 1.30 1boeA9 LEU 46 HG -0.16 0.03 -0.25 -0.04 1.64 1.23 1boeA9 LEU 46 HD13 -0.09 0.05 -0.09 -0.04 0.93 0.76 1boeA9 LEU 46 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.80 1boeA9 LEU 47 H -0.14 0.15 -0.95 -0.55 8.37 6.88 1boeA9 LEU 47 HA -0.78 0.20 0.83 -0.75 4.35 3.84 1boeA9 LEU 47 HB2 -0.43 0.05 -0.03 -0.04 1.64 1.19 1boeA9 LEU 47 HB3 -0.30 0.11 -0.04 -0.04 1.64 1.37 1boeA9 LEU 47 HG -0.23 -0.26 -0.41 -0.04 1.64 0.70 1boeA9 LEU 47 HD13 -0.18 -0.00 -0.44 -0.04 0.93 0.26 1boeA9 LEU 47 HD23 -0.41 0.07 -0.10 -0.04 0.89 0.41 1boeA9 HIS 48 H -0.14 0.08 0.01 -0.55 8.41 7.83 1boeA9 HIS 48 HA 0.18 0.18 0.46 -0.75 4.63 4.69 1boeA9 HIS 48 HB2 0.07 -0.05 0.09 -0.04 3.26 3.32 1boeA9 HIS 48 HB3 0.07 0.08 -0.04 -0.04 3.20 3.27 1boeA9 HIS 48 HD2 0.16 0.06 -0.07 -0.04 6.97 7.08 1boeA9 HIS 48 HE1 0.12 0.02 -0.01 -0.04 7.75 7.84 1boeA9 GLY 49 H 0.08 -0.08 -0.00 -0.55 8.43 7.88 1boeA9 GLY 49 HA2 0.02 -0.06 -0.47 -0.51 4.01 3.00 1boeA9 GLY 49 HA3 0.06 0.15 0.41 -0.51 4.01 4.11 1boeA9 ARG 50 H 0.02 0.14 0.38 -0.55 8.46 8.44 1boeA9 ARG 50 HA 0.02 0.22 0.89 -0.75 4.34 4.72 1boeA9 ARG 50 HB2 0.05 -0.03 0.23 -0.04 1.90 2.10 1boeA9 ARG 50 HB3 0.03 -0.05 0.23 -0.04 1.80 1.97 1boeA9 ARG 50 HG2 0.03 0.11 0.01 -0.04 1.67 1.79 1boeA9 ARG 50 HG3 0.07 -0.08 -0.23 -0.04 1.67 1.38 1boeA9 ARG 50 HD2 0.03 -0.02 0.05 -0.04 3.22 3.25 1boeA9 ARG 50 HD3 0.04 0.02 0.00 -0.04 3.22 3.23 1boeA9 GLY 51 H -0.02 0.56 0.10 -0.55 8.43 8.53 1boeA9 GLY 51 HA2 -0.01 0.06 0.52 -0.51 4.01 4.07 1boeA9 GLY 51 HA3 -0.04 -0.13 0.09 -0.51 4.01 3.42 1boeA9 VAL 52 H -0.02 0.64 0.17 -0.55 8.24 8.48 1boeA9 VAL 52 HA -0.01 0.25 0.63 -0.75 4.13 4.25 1boeA9 VAL 52 HB -0.01 0.01 -0.18 -0.04 2.12 1.91 1boeA9 VAL 52 HG13 -0.01 0.04 -0.38 -0.04 0.97 0.58 1boeA9 VAL 52 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.72 1boeA9 CYS 53 H -0.01 0.34 0.01 -0.55 8.50 8.29 1boeA9 CYS 53 HA -0.02 0.28 0.69 -0.75 4.58 4.78 1boeA9 CYS 53 HB2 -0.01 -0.01 0.14 -0.04 2.97 3.06 1boeA9 CYS 53 HB3 -0.01 0.04 -0.11 -0.04 2.97 2.85 1boeA9 LEU 54 H -0.01 0.36 0.38 -0.55 8.37 8.55 1boeA9 LEU 54 HA -0.01 0.06 0.85 -0.75 4.35 4.50 1boeA9 LEU 54 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 1boeA9 LEU 54 HB3 -0.01 0.08 0.01 -0.04 1.64 1.68 1boeA9 LEU 54 HG -0.01 0.04 -0.00 -0.04 1.64 1.63 1boeA9 LEU 54 HD13 -0.01 -0.01 0.09 -0.04 0.93 0.96 1boeA9 LEU 54 HD23 -0.01 -0.01 -0.27 -0.04 0.89 0.56 1boeA9 ASN 55 H -0.01 0.07 0.13 -0.55 8.53 8.18 1boeA9 ASN 55 HA -0.00 0.08 0.27 -0.75 4.76 4.35 1boeA9 ASN 55 HB2 -0.00 0.03 0.01 -0.04 2.88 2.87 1boeA9 ASN 55 HB3 -0.00 0.06 0.10 -0.04 2.79 2.91 1boeA9 ASN 55 HD21 -0.00 0.06 0.02 -0.04 7.03 7.07 1boeA9 ASN 55 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 1boeA9 GLU 56 H -0.00 0.19 0.06 -0.55 8.60 8.30 1boeA9 GLU 56 HA -0.01 0.14 0.54 -0.75 4.29 4.21 1boeA9 GLU 56 HB2 -0.00 -0.06 0.20 -0.04 2.09 2.18 1boeA9 GLU 56 HB3 -0.01 0.28 0.17 -0.04 1.99 2.39 1boeA9 GLU 56 HG2 -0.00 0.10 0.14 -0.04 2.34 2.54 1boeA9 GLU 56 HG3 -0.00 -0.09 -0.08 -0.04 2.34 2.12 1boeA9 LYS 57 H -0.01 0.18 -0.93 -0.55 8.42 7.10 1boeA9 LYS 57 HA -0.00 0.21 0.72 -0.75 4.32 4.49 1boeA9 LYS 57 HB2 -0.00 -0.13 0.08 -0.04 1.87 1.78 1boeA9 LYS 57 HB3 -0.00 0.05 -0.01 -0.04 1.79 1.79 1boeA9 LYS 57 HG2 -0.00 0.01 -0.26 -0.04 1.46 1.17 1boeA9 LYS 57 HG3 -0.00 -0.04 -0.06 -0.04 1.46 1.31 1boeA9 LYS 57 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 1boeA9 LYS 57 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 1boeA9 LYS 57 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1boeA9 LYS 57 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1boeA9 SER 58 H -0.00 0.07 -0.03 -0.55 8.46 7.95 1boeA9 SER 58 HA -0.00 0.10 0.19 -0.75 4.49 4.02 1boeA9 SER 58 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 1boeA9 SER 58 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96