============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 13 0.840 -6.884 -2.165 0.075 -99.200 -91.000 PHE 22 1.000 -0.228 -1.054 5.727 -99.200 -91.000 HIS 24 0.900 -7.043 2.182 7.353 -99.200 -91.000 HIS 25 0.900 -5.380 1.982 -1.997 -99.200 -91.000 HIS 31 0.900 4.289 1.317 5.836 -99.200 -91.000 HIS 35 0.900 8.698 0.589 2.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2enhA10 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.62 2enhA10 GLY 1 HA3 -0.00 0.02 0.16 -0.51 4.01 3.67 2enhA10 SER 2 H -0.00 0.10 0.08 -0.55 8.46 8.09 2enhA10 SER 2 HA -0.00 0.01 0.28 -0.75 4.49 4.02 2enhA10 SER 2 HB2 -0.00 -0.05 -0.25 -0.04 3.95 3.61 2enhA10 SER 2 HB3 -0.00 0.19 0.29 -0.04 3.93 4.37 2enhA10 SER 3 H -0.00 0.06 -0.09 -0.55 8.46 7.88 2enhA10 SER 3 HA -0.00 0.10 0.32 -0.75 4.49 4.15 2enhA10 SER 3 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.07 2enhA10 SER 3 HB3 -0.00 -0.09 0.08 -0.04 3.93 3.88 2enhA10 GLY 4 H -0.00 0.28 0.27 -0.55 8.43 8.43 2enhA10 GLY 4 HA2 -0.00 0.11 0.60 -0.51 4.01 4.21 2enhA10 GLY 4 HA3 -0.00 0.07 0.38 -0.51 4.01 3.94 2enhA10 SER 5 H -0.00 0.20 -0.70 -0.55 8.46 7.41 2enhA10 SER 5 HA -0.00 0.09 0.33 -0.75 4.49 4.16 2enhA10 SER 5 HB2 -0.00 -0.03 -0.03 -0.04 3.95 3.84 2enhA10 SER 5 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 2enhA10 SER 6 H -0.00 0.09 -0.17 -0.55 8.46 7.83 2enhA10 SER 6 HA -0.00 0.00 0.24 -0.75 4.49 3.98 2enhA10 SER 6 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 2enhA10 SER 6 HB3 -0.00 -0.05 -0.10 -0.04 3.93 3.74 2enhA10 GLY 7 H -0.00 -0.12 -0.51 -0.55 8.43 7.25 2enhA10 GLY 7 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 2enhA10 GLY 7 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.68 2enhA10 THR 8 H -0.00 0.05 0.16 -0.55 8.28 7.93 2enhA10 THR 8 HA -0.00 0.11 0.43 -0.75 4.39 4.17 2enhA10 THR 8 HB -0.00 -0.11 0.11 -0.04 4.32 4.28 2enhA10 THR 8 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.07 2enhA10 GLY 9 H -0.01 0.07 -0.13 -0.55 8.43 7.82 2enhA10 GLY 9 HA2 -0.01 0.12 0.24 -0.51 4.01 3.85 2enhA10 GLY 9 HA3 -0.01 0.02 0.42 -0.51 4.01 3.93 2enhA10 GLU 10 H -0.01 0.25 0.13 -0.55 8.60 8.42 2enhA10 GLU 10 HA -0.01 0.13 0.77 -0.75 4.29 4.43 2enhA10 GLU 10 HB2 -0.01 -0.04 -0.05 -0.04 2.09 1.95 2enhA10 GLU 10 HB3 -0.02 0.11 -0.07 -0.04 1.99 1.97 2enhA10 GLU 10 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 2enhA10 GLU 10 HG3 -0.01 0.07 -0.32 -0.04 2.34 2.04 2enhA10 LYS 11 H -0.01 0.15 0.08 -0.55 8.42 8.09 2enhA10 LYS 11 HA -0.03 0.20 0.76 -0.75 4.32 4.49 2enhA10 LYS 11 HB2 0.03 -0.02 0.05 -0.04 1.87 1.88 2enhA10 LYS 11 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 2enhA10 LYS 11 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2enhA10 LYS 11 HG3 0.05 0.09 -0.02 -0.04 1.46 1.54 2enhA10 LYS 11 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2enhA10 LYS 11 HD3 -0.00 -0.10 -0.00 -0.04 1.68 1.53 2enhA10 LYS 11 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 2enhA10 LYS 11 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2enhA10 PRO 12 HA -0.21 0.11 0.40 -0.51 4.44 4.23 2enhA10 PRO 12 HB2 -1.07 -0.01 -0.01 -0.04 2.28 1.15 2enhA10 PRO 12 HB3 -0.31 0.04 0.11 -0.04 2.02 1.81 2enhA10 PRO 12 HG2 -0.82 0.02 0.07 -0.04 2.03 1.26 2enhA10 PRO 12 HG3 -0.25 0.05 0.10 -0.04 2.03 1.88 2enhA10 PRO 12 HD2 -0.07 0.11 0.25 -0.04 3.68 3.93 2enhA10 PRO 12 HD3 -0.11 0.19 0.23 -0.04 3.65 3.92 2enhA10 TYR 13 H -0.14 0.14 -0.25 -0.55 8.29 7.50 2enhA10 TYR 13 HA 0.01 0.19 0.88 -0.75 4.56 4.90 2enhA10 TYR 13 HB2 0.06 -0.01 -0.01 -0.04 3.06 3.06 2enhA10 TYR 13 HB3 -0.10 -0.01 -0.04 -0.04 2.98 2.79 2enhA10 TYR 13 HD2 0.10 0.15 -0.16 -0.04 7.15 7.20 2enhA10 TYR 13 HE2 0.18 0.09 -0.02 -0.04 6.85 7.06 2enhA10 GLU 14 H 0.10 0.25 -0.01 -0.55 8.60 8.39 2enhA10 GLU 14 HA 0.19 0.33 0.86 -0.75 4.29 4.92 2enhA10 GLU 14 HB2 0.06 -0.05 -0.20 -0.04 2.09 1.86 2enhA10 GLU 14 HB3 0.05 -0.00 -0.01 -0.04 1.99 1.99 2enhA10 GLU 14 HG2 0.07 -0.04 -0.38 -0.04 2.34 1.94 2enhA10 GLU 14 HG3 0.03 -0.04 -0.15 -0.04 2.34 2.15 2enhA10 CYS 15 H 0.27 0.47 0.13 -0.55 8.50 8.83 2enhA10 CYS 15 HA 0.10 0.06 0.33 -0.75 4.58 4.31 2enhA10 CYS 15 HB2 0.40 0.15 0.15 -0.04 2.97 3.63 2enhA10 CYS 15 HB3 0.18 -0.32 0.06 -0.04 2.97 2.86 2enhA10 ASP 16 H 0.02 0.02 0.23 -0.55 8.40 8.11 2enhA10 ASP 16 HA -0.00 0.31 0.89 -0.75 4.63 5.08 2enhA10 ASP 16 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.73 2enhA10 ASP 16 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 2enhA10 VAL 17 H -0.18 -0.10 0.16 -0.55 8.24 7.57 2enhA10 VAL 17 HA -0.17 0.22 0.60 -0.75 4.13 4.03 2enhA10 VAL 17 HB -1.78 -0.16 0.19 -0.04 2.12 0.32 2enhA10 VAL 17 HG13 -0.23 0.04 -0.11 -0.04 0.97 0.62 2enhA10 VAL 17 HG23 -0.23 0.03 0.07 -0.04 0.95 0.78 2enhA10 CYS 18 H -0.22 -0.03 0.05 -0.55 8.50 7.75 2enhA10 CYS 18 HA 0.02 0.24 0.54 -0.75 4.58 4.62 2enhA10 CYS 18 HB2 0.14 0.07 0.01 -0.04 2.97 3.15 2enhA10 CYS 18 HB3 0.31 0.03 0.03 -0.04 2.97 3.30 2enhA10 ARG 19 H 0.04 -0.19 -0.53 -0.55 8.46 7.22 2enhA10 ARG 19 HA 0.05 0.36 -0.04 -0.75 4.34 3.96 2enhA10 ARG 19 HB2 0.01 0.23 -0.19 -0.04 1.90 1.91 2enhA10 ARG 19 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 2enhA10 ARG 19 HG2 0.00 -0.05 -0.11 -0.04 1.67 1.47 2enhA10 ARG 19 HG3 0.01 0.12 -0.19 -0.04 1.67 1.56 2enhA10 ARG 19 HD2 -0.02 0.32 -0.25 -0.04 3.22 3.23 2enhA10 ARG 19 HD3 -0.02 -0.29 -1.16 -0.04 3.22 1.71 2enhA10 LYS 20 H 0.16 -0.15 -0.13 -0.55 8.42 7.74 2enhA10 LYS 20 HA -0.05 0.24 0.66 -0.75 4.32 4.41 2enhA10 LYS 20 HB2 -0.03 0.01 -0.08 -0.04 1.87 1.73 2enhA10 LYS 20 HB3 -0.05 -0.08 -0.05 -0.04 1.79 1.56 2enhA10 LYS 20 HG2 -0.61 0.16 0.03 -0.04 1.46 1.00 2enhA10 LYS 20 HG3 -0.22 0.04 0.06 -0.04 1.46 1.30 2enhA10 LYS 20 HD2 -0.22 0.00 -0.02 -0.04 1.69 1.41 2enhA10 LYS 20 HD3 -0.61 -0.05 -0.05 -0.04 1.68 0.93 2enhA10 LYS 20 HE2 -0.47 0.09 0.04 -0.04 2.99 2.61 2enhA10 LYS 20 HE3 -0.22 0.00 0.01 -0.04 2.99 2.74 2enhA10 ALA 21 H -0.21 0.16 0.16 -0.55 8.40 7.97 2enhA10 ALA 21 HA 0.09 0.31 0.96 -0.75 4.34 4.94 2enhA10 ALA 21 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 2enhA10 PHE 22 H 0.26 0.44 0.21 -0.55 8.34 8.70 2enhA10 PHE 22 HA -0.07 0.17 0.84 -0.75 4.62 4.81 2enhA10 PHE 22 HB2 -0.09 0.04 -0.16 -0.04 3.15 2.90 2enhA10 PHE 22 HB3 -0.26 -0.12 -0.02 -0.04 3.06 2.63 2enhA10 PHE 22 HD2 -0.12 0.01 -0.23 -0.04 7.28 6.90 2enhA10 PHE 22 HE2 -0.15 -0.04 -0.11 -0.04 7.38 7.04 2enhA10 PHE 22 HZ -0.90 -0.03 -0.07 -0.04 7.32 6.27 2enhA10 SER 23 H 0.06 0.11 0.13 -0.55 8.46 8.22 2enhA10 SER 23 HA 0.16 0.17 0.58 -0.75 4.49 4.64 2enhA10 SER 23 HB2 0.26 -0.05 0.17 -0.04 3.95 4.29 2enhA10 SER 23 HB3 0.24 0.02 -0.01 -0.04 3.93 4.14 2enhA10 HIS 24 H -0.23 0.04 0.06 -0.55 8.41 7.73 2enhA10 HIS 24 HA -0.04 0.27 0.92 -0.75 4.63 5.02 2enhA10 HIS 24 HB2 -0.05 -0.12 -0.00 -0.04 3.26 3.05 2enhA10 HIS 24 HB3 -0.00 0.14 0.04 -0.04 3.20 3.33 2enhA10 HIS 24 HD2 -0.02 -0.09 0.01 -0.04 6.97 6.82 2enhA10 HIS 24 HE1 0.05 0.09 0.05 -0.04 7.75 7.89 2enhA10 HIS 25 H -0.39 0.25 0.11 -0.55 8.41 7.83 2enhA10 HIS 25 HA -1.18 0.12 0.28 -0.75 4.63 3.10 2enhA10 HIS 25 HB2 -0.95 0.10 0.10 -0.04 3.26 2.47 2enhA10 HIS 25 HB3 -0.30 -0.05 0.13 -0.04 3.20 2.93 2enhA10 HIS 25 HD2 -0.12 -0.04 -0.35 -0.04 6.97 6.41 2enhA10 HIS 25 HE1 0.06 0.06 -0.02 -0.04 7.75 7.81 2enhA10 ALA 26 H 0.01 0.12 -0.15 -0.55 8.40 7.83 2enhA10 ALA 26 HA 0.03 0.09 0.34 -0.75 4.34 4.04 2enhA10 ALA 26 HB3 0.08 0.04 0.02 -0.04 1.41 1.51 2enhA10 SER 27 H -0.12 0.09 -0.25 -0.55 8.46 7.64 2enhA10 SER 27 HA -0.11 0.03 0.30 -0.75 4.49 3.95 2enhA10 SER 27 HB2 -1.40 -0.09 0.14 -0.04 3.95 2.56 2enhA10 SER 27 HB3 -0.32 0.08 -0.03 -0.04 3.93 3.61 2enhA10 LEU 28 H -0.48 0.45 -0.92 -0.55 8.37 6.87 2enhA10 LEU 28 HA -1.09 0.02 0.59 -0.75 4.35 3.11 2enhA10 LEU 28 HB2 -0.54 -0.03 -0.02 -0.04 1.64 1.01 2enhA10 LEU 28 HB3 -0.56 0.13 0.17 -0.04 1.64 1.35 2enhA10 LEU 28 HG -0.23 -0.01 -0.23 -0.04 1.64 1.13 2enhA10 LEU 28 HD13 -0.28 -0.03 -0.15 -0.04 0.93 0.43 2enhA10 LEU 28 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.59 2enhA10 THR 29 H -0.35 0.33 0.17 -0.55 8.28 7.89 2enhA10 THR 29 HA -0.12 0.03 0.34 -0.75 4.39 3.88 2enhA10 THR 29 HB -0.05 -0.03 0.10 -0.04 4.32 4.30 2enhA10 THR 29 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 2enhA10 GLN 30 H -0.14 0.51 -0.53 -0.55 8.47 7.76 2enhA10 GLN 30 HA -0.05 0.11 0.51 -0.75 4.36 4.18 2enhA10 GLN 30 HB2 -0.05 0.01 -0.06 -0.04 2.15 2.00 2enhA10 GLN 30 HB3 -0.01 0.02 -0.09 -0.04 2.02 1.90 2enhA10 GLN 30 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.34 2enhA10 GLN 30 HG3 -0.02 -0.03 -0.12 -0.04 2.39 2.18 2enhA10 GLN 30 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 2enhA10 GLN 30 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 2enhA10 HIS 31 H -0.07 0.37 -0.03 -0.55 8.41 8.14 2enhA10 HIS 31 HA -0.05 0.02 0.41 -0.75 4.63 4.25 2enhA10 HIS 31 HB2 0.06 -0.02 0.17 -0.04 3.26 3.43 2enhA10 HIS 31 HB3 -0.33 0.20 0.32 -0.04 3.20 3.35 2enhA10 HIS 31 HD2 0.05 -0.03 -0.04 -0.04 6.97 6.90 2enhA10 HIS 31 HE1 0.04 0.03 -0.04 -0.04 7.75 7.74 2enhA10 GLN 32 H -0.12 0.73 -0.10 -0.55 8.47 8.43 2enhA10 GLN 32 HA -0.11 -0.14 0.30 -0.75 4.36 3.66 2enhA10 GLN 32 HB2 -0.09 0.17 -0.05 -0.04 2.15 2.15 2enhA10 GLN 32 HB3 -0.03 0.01 -0.08 -0.04 2.02 1.87 2enhA10 GLN 32 HG2 0.05 -0.19 0.06 -0.04 2.40 2.28 2enhA10 GLN 32 HG3 -0.08 0.15 -0.06 -0.04 2.39 2.35 2enhA10 GLN 32 HE21 -0.01 -0.12 -0.05 -0.04 6.97 6.75 2enhA10 GLN 32 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 2enhA10 ARG 33 H -0.15 0.37 -0.89 -0.55 8.46 7.25 2enhA10 ARG 33 HA -0.08 -0.03 0.27 -0.75 4.34 3.75 2enhA10 ARG 33 HB2 -0.10 0.17 0.18 -0.04 1.90 2.10 2enhA10 ARG 33 HB3 -0.08 -0.06 -0.01 -0.04 1.80 1.61 2enhA10 ARG 33 HG2 -0.05 -0.07 0.07 -0.04 1.67 1.57 2enhA10 ARG 33 HG3 -0.06 0.16 0.15 -0.04 1.67 1.89 2enhA10 ARG 33 HD2 -0.03 -0.06 0.04 -0.04 3.22 3.13 2enhA10 ARG 33 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.15 2enhA10 VAL 34 H -0.32 0.60 -0.04 -0.55 8.24 7.93 2enhA10 VAL 34 HA -0.17 0.01 0.39 -0.75 4.13 3.60 2enhA10 VAL 34 HB -0.30 -0.04 0.05 -0.04 2.12 1.79 2enhA10 VAL 34 HG13 -0.17 0.03 0.11 -0.04 0.97 0.90 2enhA10 VAL 34 HG23 -1.28 0.04 -0.10 -0.04 0.95 -0.43 2enhA10 HIS 35 H -0.44 0.43 -0.39 -0.55 8.41 7.47 2enhA10 HIS 35 HA -0.04 0.10 0.60 -0.75 4.63 4.53 2enhA10 HIS 35 HB2 -0.06 0.05 0.20 -0.04 3.26 3.41 2enhA10 HIS 35 HB3 -0.03 -0.04 0.19 -0.04 3.20 3.27 2enhA10 HIS 35 HD2 -0.10 -0.03 0.09 -0.04 6.97 6.89 2enhA10 HIS 35 HE1 0.07 0.06 -0.06 -0.04 7.75 7.77 2enhA10 SER 36 H -0.04 0.47 -0.60 -0.55 8.46 7.74 2enhA10 SER 36 HA 0.00 0.03 0.97 -0.75 4.49 4.74 2enhA10 SER 36 HB2 -0.04 0.11 0.18 -0.04 3.95 4.15 2enhA10 SER 36 HB3 -0.02 -0.14 0.03 -0.04 3.93 3.77 2enhA10 GLY 37 H 0.00 0.08 0.11 -0.55 8.43 8.08 2enhA10 GLY 37 HA2 0.00 -0.04 0.33 -0.51 4.01 3.80 2enhA10 GLY 37 HA3 -0.00 0.03 0.56 -0.51 4.01 4.09 2enhA10 GLU 38 H -0.00 0.05 0.21 -0.55 8.60 8.31 2enhA10 GLU 38 HA 0.00 0.06 0.54 -0.75 4.29 4.14 2enhA10 GLU 38 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 2enhA10 GLU 38 HB3 0.00 -0.05 0.11 -0.04 1.99 2.02 2enhA10 GLU 38 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 2enhA10 GLU 38 HG3 -0.00 -0.03 0.16 -0.04 2.34 2.42 2enhA10 LYS 39 H 0.01 0.15 0.21 -0.55 8.42 8.24 2enhA10 LYS 39 HA 0.00 0.31 0.97 -0.75 4.32 4.85 2enhA10 LYS 39 HB2 0.03 -0.07 0.08 -0.04 1.87 1.87 2enhA10 LYS 39 HB3 0.03 0.12 -0.06 -0.04 1.79 1.84 2enhA10 LYS 39 HG2 0.02 0.07 0.13 -0.04 1.46 1.63 2enhA10 LYS 39 HG3 0.03 -0.02 0.01 -0.04 1.46 1.43 2enhA10 LYS 39 HD2 0.03 0.06 -0.01 -0.04 1.69 1.73 2enhA10 LYS 39 HD3 0.01 -0.09 0.14 -0.04 1.68 1.71 2enhA10 LYS 39 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2enhA10 LYS 39 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2enhA10 PRO 40 HA 0.00 0.09 0.38 -0.51 4.44 4.40 2enhA10 PRO 40 HB2 0.01 -0.00 0.08 -0.04 2.28 2.32 2enhA10 PRO 40 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2enhA10 PRO 40 HG2 0.01 0.00 -0.01 -0.04 2.03 1.99 2enhA10 PRO 40 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2enhA10 PRO 40 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 2enhA10 PRO 40 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 2enhA10 SER 41 H 0.02 -0.06 -0.82 -0.55 8.46 7.05 2enhA10 SER 41 HA 0.01 0.00 0.46 -0.75 4.49 4.22 2enhA10 SER 41 HB2 0.03 -0.05 0.01 -0.04 3.95 3.89 2enhA10 SER 41 HB3 0.02 0.05 -0.02 -0.04 3.93 3.94 2enhA10 GLY 42 H 0.01 0.01 0.09 -0.55 8.43 8.00 2enhA10 GLY 42 HA2 0.01 0.07 0.33 -0.51 4.01 3.90 2enhA10 GLY 42 HA3 0.01 0.00 0.37 -0.51 4.01 3.88 2enhA10 PRO 43 HA 0.00 0.01 0.49 -0.51 4.44 4.43 2enhA10 PRO 43 HB2 0.00 0.13 0.04 -0.04 2.28 2.41 2enhA10 PRO 43 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 2enhA10 PRO 43 HG2 0.00 0.04 0.13 -0.04 2.03 2.16 2enhA10 PRO 43 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 2enhA10 PRO 43 HD2 0.01 0.05 0.21 -0.04 3.68 3.90 2enhA10 PRO 43 HD3 0.00 0.11 0.18 -0.04 3.65 3.91 2enhA10 SER 44 H 0.01 0.06 0.18 -0.55 8.46 8.16 2enhA10 SER 44 HA 0.01 0.03 0.30 -0.75 4.49 4.08 2enhA10 SER 44 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 2enhA10 SER 44 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 2enhA10 SER 45 H 0.00 0.19 0.20 -0.55 8.46 8.30 2enhA10 SER 45 HA 0.00 0.16 0.66 -0.75 4.49 4.56 2enhA10 SER 45 HB2 0.00 0.18 -0.18 -0.04 3.95 3.91 2enhA10 SER 45 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 2enhA10 GLY 46 H 0.00 0.12 0.05 -0.55 8.43 8.06 2enhA10 GLY 46 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 2enhA10 GLY 46 HA3 0.00 0.25 0.70 -0.51 4.01 4.46