============================================================================= 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 -6.810 -2.070 -0.139 -99.200 -91.000 PHE 22 1.000 0.017 -1.275 5.448 -99.200 -91.000 HIS 24 0.900 -9.220 3.283 3.938 -99.200 -91.000 HIS 25 0.900 -4.483 1.666 -1.978 -99.200 -91.000 HIS 31 0.900 4.072 1.071 5.238 -99.200 -91.000 HIS 35 0.900 8.477 1.024 2.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2enhA13 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2enhA13 GLY 1 HA3 -0.00 -0.09 0.22 -0.51 4.01 3.63 2enhA13 SER 2 H -0.00 0.08 0.09 -0.55 8.46 8.08 2enhA13 SER 2 HA -0.00 0.00 0.32 -0.75 4.49 4.05 2enhA13 SER 2 HB2 -0.00 -0.05 -0.10 -0.04 3.95 3.76 2enhA13 SER 2 HB3 -0.00 0.13 0.07 -0.04 3.93 4.09 2enhA13 SER 3 H -0.00 -0.06 -0.32 -0.55 8.46 7.53 2enhA13 SER 3 HA -0.00 0.13 0.44 -0.75 4.49 4.30 2enhA13 SER 3 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 2enhA13 SER 3 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.86 2enhA13 GLY 4 H -0.00 0.15 0.07 -0.55 8.43 8.11 2enhA13 GLY 4 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.86 2enhA13 GLY 4 HA3 -0.00 0.11 0.37 -0.51 4.01 3.98 2enhA13 SER 5 H -0.01 0.18 0.14 -0.55 8.46 8.23 2enhA13 SER 5 HA -0.01 0.23 0.85 -0.75 4.49 4.81 2enhA13 SER 5 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.87 2enhA13 SER 5 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 2enhA13 SER 6 H -0.01 0.18 0.08 -0.55 8.46 8.16 2enhA13 SER 6 HA -0.01 0.09 0.58 -0.75 4.49 4.40 2enhA13 SER 6 HB2 -0.01 0.00 0.21 -0.04 3.95 4.12 2enhA13 SER 6 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 2enhA13 GLY 7 H -0.01 0.35 -0.00 -0.55 8.43 8.22 2enhA13 GLY 7 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 2enhA13 GLY 7 HA3 -0.01 0.10 0.40 -0.51 4.01 3.99 2enhA13 THR 8 H -0.01 0.15 0.07 -0.55 8.28 7.93 2enhA13 THR 8 HA -0.01 0.05 0.64 -0.75 4.39 4.31 2enhA13 THR 8 HB -0.01 0.04 0.15 -0.04 4.32 4.46 2enhA13 THR 8 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2enhA13 GLY 9 H -0.01 0.11 0.16 -0.55 8.43 8.13 2enhA13 GLY 9 HA2 -0.01 -0.07 0.40 -0.51 4.01 3.82 2enhA13 GLY 9 HA3 -0.01 0.03 0.36 -0.51 4.01 3.87 2enhA13 GLU 10 H -0.02 -0.00 -0.01 -0.55 8.60 8.02 2enhA13 GLU 10 HA -0.02 0.11 0.24 -0.75 4.29 3.87 2enhA13 GLU 10 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 2enhA13 GLU 10 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 2enhA13 GLU 10 HG2 -0.03 -0.07 -0.01 -0.04 2.34 2.19 2enhA13 GLU 10 HG3 -0.04 0.02 -0.32 -0.04 2.34 1.96 2enhA13 LYS 11 H -0.04 0.18 0.11 -0.55 8.42 8.12 2enhA13 LYS 11 HA -0.04 0.23 0.87 -0.75 4.32 4.62 2enhA13 LYS 11 HB2 0.01 -0.03 0.05 -0.04 1.87 1.85 2enhA13 LYS 11 HB3 -0.02 0.08 -0.11 -0.04 1.79 1.70 2enhA13 LYS 11 HG2 -0.02 -0.09 -0.21 -0.04 1.46 1.09 2enhA13 LYS 11 HG3 -0.00 0.21 -0.02 -0.04 1.46 1.61 2enhA13 LYS 11 HD2 -0.03 -0.13 0.01 -0.04 1.69 1.50 2enhA13 LYS 11 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 2enhA13 LYS 11 HE2 -0.06 0.05 -0.04 -0.04 2.99 2.90 2enhA13 LYS 11 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.84 2enhA13 PRO 12 HA -0.30 0.08 0.40 -0.51 4.44 4.12 2enhA13 PRO 12 HB2 -1.24 -0.00 0.05 -0.04 2.28 1.05 2enhA13 PRO 12 HB3 -0.32 0.01 0.11 -0.04 2.02 1.78 2enhA13 PRO 12 HG2 -0.21 0.13 0.09 -0.04 2.03 1.99 2enhA13 PRO 12 HG3 -0.09 0.03 0.11 -0.04 2.03 2.04 2enhA13 PRO 12 HD2 -0.02 0.10 0.23 -0.04 3.68 3.95 2enhA13 PRO 12 HD3 -0.08 0.16 0.15 -0.04 3.65 3.84 2enhA13 TYR 13 H -0.09 0.11 -0.46 -0.55 8.29 7.30 2enhA13 TYR 13 HA -0.08 0.13 0.71 -0.75 4.56 4.56 2enhA13 TYR 13 HB2 0.05 0.26 -0.01 -0.04 3.06 3.32 2enhA13 TYR 13 HB3 -0.16 -0.08 -0.05 -0.04 2.98 2.65 2enhA13 TYR 13 HD2 -0.28 0.15 -0.05 -0.04 7.15 6.93 2enhA13 TYR 13 HE2 0.08 0.11 0.08 -0.04 6.85 7.09 2enhA13 GLU 14 H 0.09 0.22 0.00 -0.55 8.60 8.37 2enhA13 GLU 14 HA 0.14 0.14 0.65 -0.75 4.29 4.47 2enhA13 GLU 14 HB2 0.01 -0.00 -0.13 -0.04 2.09 1.93 2enhA13 GLU 14 HB3 0.03 -0.05 0.01 -0.04 1.99 1.94 2enhA13 GLU 14 HG2 0.04 0.14 -0.26 -0.04 2.34 2.21 2enhA13 GLU 14 HG3 -0.01 0.24 -0.10 -0.04 2.34 2.43 2enhA13 CYS 15 H 0.27 0.18 -0.03 -0.55 8.50 8.37 2enhA13 CYS 15 HA 0.17 0.10 0.35 -0.75 4.58 4.44 2enhA13 CYS 15 HB2 0.38 0.12 0.09 -0.04 2.97 3.52 2enhA13 CYS 15 HB3 0.24 -0.34 0.07 -0.04 2.97 2.90 2enhA13 ASP 16 H 0.12 0.01 0.25 -0.55 8.40 8.23 2enhA13 ASP 16 HA 0.04 0.32 0.94 -0.75 4.63 5.18 2enhA13 ASP 16 HB2 0.05 -0.05 0.12 -0.04 2.71 2.78 2enhA13 ASP 16 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 2enhA13 VAL 17 H 0.04 -0.09 0.20 -0.55 8.24 7.84 2enhA13 VAL 17 HA -0.09 0.20 0.54 -0.75 4.13 4.03 2enhA13 VAL 17 HB -0.63 -0.08 0.11 -0.04 2.12 1.47 2enhA13 VAL 17 HG13 -0.50 0.03 -0.02 -0.04 0.97 0.44 2enhA13 VAL 17 HG23 -0.08 0.01 0.06 -0.04 0.95 0.91 2enhA13 CYS 18 H 0.08 -0.21 -0.08 -0.55 8.50 7.74 2enhA13 CYS 18 HA 0.02 0.32 0.82 -0.75 4.58 4.99 2enhA13 CYS 18 HB2 0.15 0.08 0.01 -0.04 2.97 3.17 2enhA13 CYS 18 HB3 0.22 0.05 -0.11 -0.04 2.97 3.09 2enhA13 ARG 19 H 0.09 -0.27 -0.41 -0.55 8.46 7.31 2enhA13 ARG 19 HA 0.05 0.41 0.09 -0.75 4.34 4.13 2enhA13 ARG 19 HB2 0.01 0.23 0.08 -0.04 1.90 2.18 2enhA13 ARG 19 HB3 0.01 -0.01 0.13 -0.04 1.80 1.88 2enhA13 ARG 19 HG2 0.02 -0.09 -0.65 -0.04 1.67 0.91 2enhA13 ARG 19 HG3 0.01 -0.01 -0.18 -0.04 1.67 1.45 2enhA13 ARG 19 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 2enhA13 ARG 19 HD3 0.02 0.00 0.03 -0.04 3.22 3.24 2enhA13 LYS 20 H 0.11 -0.20 -0.21 -0.55 8.42 7.56 2enhA13 LYS 20 HA -0.14 0.20 0.39 -0.75 4.32 4.03 2enhA13 LYS 20 HB2 0.06 -0.14 0.01 -0.04 1.87 1.76 2enhA13 LYS 20 HB3 -0.76 0.07 0.05 -0.04 1.79 1.10 2enhA13 LYS 20 HG2 0.02 0.08 -0.13 -0.04 1.46 1.39 2enhA13 LYS 20 HG3 0.09 -0.00 -0.04 -0.04 1.46 1.46 2enhA13 LYS 20 HD2 -0.11 0.01 0.02 -0.04 1.69 1.57 2enhA13 LYS 20 HD3 -0.24 -0.05 0.09 -0.04 1.68 1.43 2enhA13 LYS 20 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 2enhA13 LYS 20 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 2enhA13 ALA 21 H -0.67 0.17 0.16 -0.55 8.40 7.52 2enhA13 ALA 21 HA -0.24 0.30 0.99 -0.75 4.34 4.64 2enhA13 ALA 21 HB3 -0.19 0.02 0.01 -0.04 1.41 1.21 2enhA13 PHE 22 H 0.02 0.49 0.06 -0.55 8.34 8.36 2enhA13 PHE 22 HA 0.01 0.05 0.62 -0.75 4.62 4.54 2enhA13 PHE 22 HB2 -0.02 -0.01 -0.13 -0.04 3.15 2.95 2enhA13 PHE 22 HB3 -0.03 -0.03 -0.05 -0.04 3.06 2.90 2enhA13 PHE 22 HD2 -0.05 -0.02 -0.25 -0.04 7.28 6.92 2enhA13 PHE 22 HE2 -0.21 -0.07 -0.13 -0.04 7.38 6.92 2enhA13 PHE 22 HZ -1.13 -0.01 -0.08 -0.04 7.32 6.06 2enhA13 SER 23 H 0.13 0.17 0.09 -0.55 8.46 8.30 2enhA13 SER 23 HA 0.20 0.11 0.41 -0.75 4.49 4.45 2enhA13 SER 23 HB2 0.10 0.05 0.07 -0.04 3.95 4.13 2enhA13 SER 23 HB3 0.08 0.04 0.13 -0.04 3.93 4.14 2enhA13 HIS 24 H 0.18 0.05 -0.16 -0.55 8.41 7.93 2enhA13 HIS 24 HA -0.09 0.23 0.88 -0.75 4.63 4.89 2enhA13 HIS 24 HB2 0.01 0.09 0.00 -0.04 3.26 3.32 2enhA13 HIS 24 HB3 -0.02 -0.08 0.07 -0.04 3.20 3.13 2enhA13 HIS 24 HD2 -0.08 0.02 0.13 -0.04 6.97 7.00 2enhA13 HIS 24 HE1 -0.02 0.07 0.00 -0.04 7.75 7.75 2enhA13 HIS 25 H -0.63 0.26 0.10 -0.55 8.41 7.59 2enhA13 HIS 25 HA -0.79 0.12 0.27 -0.75 4.63 3.48 2enhA13 HIS 25 HB2 -0.69 0.09 0.15 -0.04 3.26 2.77 2enhA13 HIS 25 HB3 -0.39 -0.05 0.08 -0.04 3.20 2.81 2enhA13 HIS 25 HD2 0.19 0.04 0.02 -0.04 6.97 7.18 2enhA13 HIS 25 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 2enhA13 ALA 26 H -0.79 0.14 -0.16 -0.55 8.40 7.04 2enhA13 ALA 26 HA -0.27 0.06 0.32 -0.75 4.34 3.71 2enhA13 ALA 26 HB3 -0.41 0.02 0.03 -0.04 1.41 1.01 2enhA13 SER 27 H -0.23 0.13 -0.30 -0.55 8.46 7.52 2enhA13 SER 27 HA -0.10 0.02 0.33 -0.75 4.49 3.99 2enhA13 SER 27 HB2 0.04 0.20 0.10 -0.04 3.95 4.24 2enhA13 SER 27 HB3 0.13 0.03 0.01 -0.04 3.93 4.06 2enhA13 LEU 28 H -0.31 0.49 -0.23 -0.55 8.37 7.76 2enhA13 LEU 28 HA -1.21 0.01 0.49 -0.75 4.35 2.89 2enhA13 LEU 28 HB2 -0.33 -0.04 -0.10 -0.04 1.64 1.13 2enhA13 LEU 28 HB3 -0.18 0.15 0.11 -0.04 1.64 1.67 2enhA13 LEU 28 HG -0.01 0.05 -0.42 -0.04 1.64 1.22 2enhA13 LEU 28 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 2enhA13 LEU 28 HD23 -0.00 0.00 -0.17 -0.04 0.89 0.68 2enhA13 THR 29 H -0.09 0.62 -0.01 -0.55 8.28 8.25 2enhA13 THR 29 HA -0.02 0.02 0.34 -0.75 4.39 3.98 2enhA13 THR 29 HB -0.15 0.01 0.11 -0.04 4.32 4.25 2enhA13 THR 29 HG23 -0.11 -0.00 -0.12 -0.04 1.22 0.95 2enhA13 GLN 30 H -0.13 0.74 -0.10 -0.55 8.47 8.43 2enhA13 GLN 30 HA -0.08 0.08 0.47 -0.75 4.36 4.08 2enhA13 GLN 30 HB2 -0.08 -0.05 0.03 -0.04 2.15 2.01 2enhA13 GLN 30 HB3 -0.09 0.06 0.03 -0.04 2.02 1.98 2enhA13 GLN 30 HG2 -0.06 0.03 -0.27 -0.04 2.40 2.05 2enhA13 GLN 30 HG3 -0.06 -0.01 0.02 -0.04 2.39 2.30 2enhA13 GLN 30 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2enhA13 GLN 30 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.59 2enhA13 HIS 31 H -0.13 0.35 -0.25 -0.55 8.41 7.84 2enhA13 HIS 31 HA -0.15 0.01 0.43 -0.75 4.63 4.17 2enhA13 HIS 31 HB2 -0.25 -0.01 0.15 -0.04 3.26 3.12 2enhA13 HIS 31 HB3 -0.60 0.07 0.34 -0.04 3.20 2.97 2enhA13 HIS 31 HD2 -0.09 0.02 -0.10 -0.04 6.97 6.75 2enhA13 HIS 31 HE1 0.15 0.03 -0.06 -0.04 7.75 7.82 2enhA13 GLN 32 H -0.06 0.75 -0.12 -0.55 8.47 8.50 2enhA13 GLN 32 HA -0.11 -0.11 0.31 -0.75 4.36 3.69 2enhA13 GLN 32 HB2 -0.04 0.26 0.07 -0.04 2.15 2.41 2enhA13 GLN 32 HB3 0.00 -0.00 0.00 -0.04 2.02 1.98 2enhA13 GLN 32 HG2 0.08 0.10 0.06 -0.04 2.40 2.60 2enhA13 GLN 32 HG3 0.05 -0.02 0.00 -0.04 2.39 2.38 2enhA13 GLN 32 HE21 0.08 0.06 0.01 -0.04 6.97 7.08 2enhA13 GLN 32 HE22 0.10 -0.08 0.06 -0.04 7.69 7.73 2enhA13 ARG 33 H -0.17 0.27 -0.94 -0.55 8.46 7.08 2enhA13 ARG 33 HA -0.09 0.01 0.28 -0.75 4.34 3.78 2enhA13 ARG 33 HB2 -0.13 0.13 0.16 -0.04 1.90 2.01 2enhA13 ARG 33 HB3 -0.09 -0.08 -0.02 -0.04 1.80 1.57 2enhA13 ARG 33 HG2 -0.06 -0.08 0.03 -0.04 1.67 1.52 2enhA13 ARG 33 HG3 -0.08 0.06 0.09 -0.04 1.67 1.69 2enhA13 ARG 33 HD2 -0.06 -0.09 0.05 -0.04 3.22 3.08 2enhA13 ARG 33 HD3 -0.07 0.09 0.09 -0.04 3.22 3.29 2enhA13 VAL 34 H -0.36 0.55 0.00 -0.55 8.24 7.88 2enhA13 VAL 34 HA -0.17 -0.04 0.33 -0.75 4.13 3.50 2enhA13 VAL 34 HB -0.26 -0.06 0.05 -0.04 2.12 1.81 2enhA13 VAL 34 HG13 -0.18 -0.02 0.10 -0.04 0.97 0.83 2enhA13 VAL 34 HG23 -1.29 -0.06 -0.10 -0.04 0.95 -0.54 2enhA13 HIS 35 H -0.37 0.44 -0.92 -0.55 8.41 7.02 2enhA13 HIS 35 HA -0.04 0.08 0.83 -0.75 4.63 4.75 2enhA13 HIS 35 HB2 -0.04 0.10 0.26 -0.04 3.26 3.54 2enhA13 HIS 35 HB3 -0.02 -0.06 0.08 -0.04 3.20 3.16 2enhA13 HIS 35 HD2 -0.03 0.14 -0.23 -0.04 6.97 6.80 2enhA13 HIS 35 HE1 0.37 -0.17 -0.06 -0.04 7.75 7.85 2enhA13 SER 36 H 0.03 0.28 0.05 -0.55 8.46 8.27 2enhA13 SER 36 HA 0.01 0.13 0.98 -0.75 4.49 4.86 2enhA13 SER 36 HB2 -0.02 0.15 -0.02 -0.04 3.95 4.02 2enhA13 SER 36 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 2enhA13 GLY 37 H 0.01 0.21 0.09 -0.55 8.43 8.19 2enhA13 GLY 37 HA2 0.01 0.19 1.00 -0.51 4.01 4.70 2enhA13 GLY 37 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 2enhA13 GLU 38 H 0.00 0.29 0.12 -0.55 8.60 8.46 2enhA13 GLU 38 HA 0.00 0.18 0.84 -0.75 4.29 4.56 2enhA13 GLU 38 HB2 -0.00 -0.01 -0.03 -0.04 2.09 2.01 2enhA13 GLU 38 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.94 2enhA13 GLU 38 HG2 -0.00 0.18 -0.08 -0.04 2.34 2.40 2enhA13 GLU 38 HG3 -0.00 -0.07 -0.33 -0.04 2.34 1.90 2enhA13 LYS 39 H 0.00 0.26 0.17 -0.55 8.42 8.29 2enhA13 LYS 39 HA 0.00 0.04 0.46 -0.75 4.32 4.07 2enhA13 LYS 39 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 2enhA13 LYS 39 HB3 0.00 0.14 0.02 -0.04 1.79 1.91 2enhA13 LYS 39 HG2 0.00 -0.01 -0.15 -0.04 1.46 1.26 2enhA13 LYS 39 HG3 0.00 -0.14 -0.17 -0.04 1.46 1.11 2enhA13 LYS 39 HD2 0.00 -0.02 -0.21 -0.04 1.69 1.42 2enhA13 LYS 39 HD3 0.00 0.08 -0.18 -0.04 1.68 1.54 2enhA13 LYS 39 HE2 0.00 -0.07 -0.06 -0.04 2.99 2.81 2enhA13 LYS 39 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2enhA13 PRO 40 HA -0.00 0.10 0.41 -0.51 4.44 4.43 2enhA13 PRO 40 HB2 -0.00 -0.09 0.06 -0.04 2.28 2.21 2enhA13 PRO 40 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 2enhA13 PRO 40 HG2 -0.00 0.02 -0.07 -0.04 2.03 1.94 2enhA13 PRO 40 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 2enhA13 PRO 40 HD2 0.00 0.15 0.21 -0.04 3.68 3.99 2enhA13 PRO 40 HD3 -0.00 0.13 0.14 -0.04 3.65 3.89 2enhA13 SER 41 H -0.00 0.09 0.12 -0.55 8.46 8.12 2enhA13 SER 41 HA -0.00 0.10 0.39 -0.75 4.49 4.22 2enhA13 SER 41 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.96 2enhA13 SER 41 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 2enhA13 GLY 42 H -0.00 -0.05 -0.35 -0.55 8.43 7.49 2enhA13 GLY 42 HA2 0.00 0.21 0.46 -0.51 4.01 4.17 2enhA13 GLY 42 HA3 0.00 -0.01 0.27 -0.51 4.01 3.77 2enhA13 PRO 43 HA 0.00 -0.02 0.44 -0.51 4.44 4.35 2enhA13 PRO 43 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2enhA13 PRO 43 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2enhA13 PRO 43 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2enhA13 PRO 43 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 2enhA13 PRO 43 HD2 0.00 0.18 0.04 -0.04 3.68 3.85 2enhA13 PRO 43 HD3 0.00 0.17 -0.16 -0.04 3.65 3.62 2enhA13 SER 44 H 0.00 0.09 0.06 -0.55 8.46 8.06 2enhA13 SER 44 HA 0.00 0.01 0.45 -0.75 4.49 4.20 2enhA13 SER 44 HB2 0.00 0.18 -0.45 -0.04 3.95 3.64 2enhA13 SER 44 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.88 2enhA13 SER 45 H 0.00 0.16 0.10 -0.55 8.46 8.17 2enhA13 SER 45 HA 0.00 0.04 0.33 -0.75 4.49 4.11 2enhA13 SER 45 HB2 0.00 0.01 0.20 -0.04 3.95 4.12 2enhA13 SER 45 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 2enhA13 GLY 46 H 0.00 -0.08 -0.41 -0.55 8.43 7.39 2enhA13 GLY 46 HA2 0.00 0.30 0.73 -0.51 4.01 4.53 2enhA13 GLY 46 HA3 -0.00 0.01 0.11 -0.51 4.01 3.62