============================================================================= 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 -6.709 -2.537 -0.420 -99.200 -91.000 PHE 22 1.000 0.003 -1.704 5.234 -99.200 -91.000 HIS 24 0.900 -9.610 2.628 2.901 -99.200 -91.000 HIS 25 0.900 -4.648 1.893 -2.166 -99.200 -91.000 HIS 31 0.900 4.134 1.135 5.592 -99.200 -91.000 HIS 35 0.900 8.668 1.166 3.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2enhA6 GLY 1 HA2 -0.00 -0.00 0.13 -0.51 4.01 3.63 2enhA6 GLY 1 HA3 -0.00 0.03 0.18 -0.51 4.01 3.71 2enhA6 SER 2 H -0.00 0.17 0.07 -0.55 8.46 8.15 2enhA6 SER 2 HA -0.00 -0.05 0.31 -0.75 4.49 4.00 2enhA6 SER 2 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.00 2enhA6 SER 2 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.84 2enhA6 SER 3 H -0.00 0.05 -0.51 -0.55 8.46 7.45 2enhA6 SER 3 HA -0.00 0.13 0.31 -0.75 4.49 4.17 2enhA6 SER 3 HB2 -0.00 -0.14 -0.01 -0.04 3.95 3.76 2enhA6 SER 3 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.84 2enhA6 GLY 4 H -0.00 -0.05 -0.27 -0.55 8.43 7.55 2enhA6 GLY 4 HA2 -0.00 -0.05 0.24 -0.51 4.01 3.68 2enhA6 GLY 4 HA3 -0.00 0.21 0.60 -0.51 4.01 4.30 2enhA6 SER 5 H -0.00 0.10 0.03 -0.55 8.46 8.04 2enhA6 SER 5 HA -0.00 0.23 0.93 -0.75 4.49 4.89 2enhA6 SER 5 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.91 2enhA6 SER 5 HB3 -0.00 0.01 -0.10 -0.04 3.93 3.80 2enhA6 SER 6 H -0.00 0.27 0.08 -0.55 8.46 8.26 2enhA6 SER 6 HA -0.00 0.14 0.84 -0.75 4.49 4.71 2enhA6 SER 6 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 2enhA6 SER 6 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 2enhA6 GLY 7 H -0.00 0.22 0.01 -0.55 8.43 8.10 2enhA6 GLY 7 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 2enhA6 GLY 7 HA3 -0.01 0.24 0.87 -0.51 4.01 4.60 2enhA6 THR 8 H -0.00 0.14 -0.43 -0.55 8.28 7.44 2enhA6 THR 8 HA -0.01 0.05 0.48 -0.75 4.39 4.16 2enhA6 THR 8 HB -0.01 0.09 -0.02 -0.04 4.32 4.34 2enhA6 THR 8 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 2enhA6 GLY 9 H -0.00 0.16 0.19 -0.55 8.43 8.24 2enhA6 GLY 9 HA2 0.00 0.16 0.72 -0.51 4.01 4.38 2enhA6 GLY 9 HA3 0.01 0.01 0.33 -0.51 4.01 3.84 2enhA6 GLU 10 H 0.01 0.07 0.13 -0.55 8.60 8.27 2enhA6 GLU 10 HA -0.00 0.05 0.44 -0.75 4.29 4.03 2enhA6 GLU 10 HB2 0.01 -0.03 0.18 -0.04 2.09 2.21 2enhA6 GLU 10 HB3 -0.00 0.02 0.00 -0.04 1.99 1.97 2enhA6 GLU 10 HG2 0.00 -0.02 0.05 -0.04 2.34 2.34 2enhA6 GLU 10 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 2enhA6 LYS 11 H -0.01 0.14 0.09 -0.55 8.42 8.09 2enhA6 LYS 11 HA 0.05 0.20 0.94 -0.75 4.32 4.75 2enhA6 LYS 11 HB2 0.01 -0.01 0.16 -0.04 1.87 1.98 2enhA6 LYS 11 HB3 0.03 0.10 0.15 -0.04 1.79 2.04 2enhA6 LYS 11 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.34 2enhA6 LYS 11 HG3 0.01 0.07 -0.57 -0.04 1.46 0.93 2enhA6 LYS 11 HD2 -0.00 0.08 -0.04 -0.04 1.69 1.68 2enhA6 LYS 11 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2enhA6 LYS 11 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.84 2enhA6 LYS 11 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 2enhA6 PRO 12 HA -0.16 0.08 0.42 -0.51 4.44 4.27 2enhA6 PRO 12 HB2 -0.74 0.00 -0.00 -0.04 2.28 1.50 2enhA6 PRO 12 HB3 -0.23 -0.00 0.08 -0.04 2.02 1.83 2enhA6 PRO 12 HG2 -0.45 0.05 0.03 -0.04 2.03 1.62 2enhA6 PRO 12 HG3 -0.11 0.01 0.03 -0.04 2.03 1.92 2enhA6 PRO 12 HD2 0.07 0.24 0.14 -0.04 3.68 4.09 2enhA6 PRO 12 HD3 -0.03 0.03 -0.23 -0.04 3.65 3.38 2enhA6 TYR 13 H 0.05 0.13 -0.27 -0.55 8.29 7.65 2enhA6 TYR 13 HA 0.08 0.20 0.90 -0.75 4.56 4.98 2enhA6 TYR 13 HB2 0.13 0.06 -0.10 -0.04 3.06 3.11 2enhA6 TYR 13 HB3 0.06 -0.06 -0.05 -0.04 2.98 2.89 2enhA6 TYR 13 HD2 0.17 0.12 -0.08 -0.04 7.15 7.32 2enhA6 TYR 13 HE2 0.03 0.05 -0.01 -0.04 6.85 6.88 2enhA6 GLU 14 H 0.20 0.19 0.11 -0.55 8.60 8.55 2enhA6 GLU 14 HA 0.27 0.25 0.54 -0.75 4.29 4.60 2enhA6 GLU 14 HB2 0.09 0.18 -0.26 -0.04 2.09 2.06 2enhA6 GLU 14 HB3 0.08 -0.02 -0.13 -0.04 1.99 1.87 2enhA6 GLU 14 HG2 0.07 0.13 -0.18 -0.04 2.34 2.32 2enhA6 GLU 14 HG3 0.07 0.04 -0.37 -0.04 2.34 2.04 2enhA6 CYS 15 H 0.29 0.46 0.18 -0.55 8.50 8.88 2enhA6 CYS 15 HA 0.12 0.15 0.52 -0.75 4.58 4.63 2enhA6 CYS 15 HB2 0.40 0.15 0.16 -0.04 2.97 3.64 2enhA6 CYS 15 HB3 0.20 -0.34 0.11 -0.04 2.97 2.90 2enhA6 ASP 16 H 0.05 -0.01 0.22 -0.55 8.40 8.12 2enhA6 ASP 16 HA 0.02 0.32 0.91 -0.75 4.63 5.13 2enhA6 ASP 16 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 2enhA6 ASP 16 HB3 -0.00 0.08 0.03 -0.04 2.70 2.77 2enhA6 VAL 17 H -0.12 -0.04 0.19 -0.55 8.24 7.71 2enhA6 VAL 17 HA -0.13 0.21 0.42 -0.75 4.13 3.87 2enhA6 VAL 17 HB -1.31 -0.11 0.13 -0.04 2.12 0.79 2enhA6 VAL 17 HG13 -0.29 0.03 -0.10 -0.04 0.97 0.57 2enhA6 VAL 17 HG23 -0.17 0.02 0.07 -0.04 0.95 0.83 2enhA6 CYS 18 H -0.11 -0.14 -0.06 -0.55 8.50 7.64 2enhA6 CYS 18 HA 0.01 0.29 0.76 -0.75 4.58 4.88 2enhA6 CYS 18 HB2 0.12 0.07 -0.02 -0.04 2.97 3.10 2enhA6 CYS 18 HB3 0.19 0.03 -0.06 -0.04 2.97 3.09 2enhA6 ARG 19 H 0.05 -0.26 -0.41 -0.55 8.46 7.29 2enhA6 ARG 19 HA 0.06 0.29 0.02 -0.75 4.34 3.96 2enhA6 ARG 19 HB2 0.01 0.24 0.06 -0.04 1.90 2.17 2enhA6 ARG 19 HB3 0.02 -0.01 0.09 -0.04 1.80 1.85 2enhA6 ARG 19 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.48 2enhA6 ARG 19 HG3 0.01 0.06 -0.17 -0.04 1.67 1.54 2enhA6 ARG 19 HD2 -0.01 -0.27 -1.23 -0.04 3.22 1.67 2enhA6 ARG 19 HD3 0.00 0.12 -0.76 -0.04 3.22 2.54 2enhA6 LYS 20 H 0.14 -0.15 -0.05 -0.55 8.42 7.81 2enhA6 LYS 20 HA -0.12 0.25 0.70 -0.75 4.32 4.40 2enhA6 LYS 20 HB2 -0.03 -0.01 -0.08 -0.04 1.87 1.70 2enhA6 LYS 20 HB3 -0.24 -0.06 -0.06 -0.04 1.79 1.38 2enhA6 LYS 20 HG2 -0.73 0.18 0.04 -0.04 1.46 0.90 2enhA6 LYS 20 HG3 -0.23 0.04 0.05 -0.04 1.46 1.28 2enhA6 LYS 20 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.48 2enhA6 LYS 20 HD3 -0.40 -0.02 -0.05 -0.04 1.68 1.17 2enhA6 LYS 20 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.83 2enhA6 LYS 20 HE3 -0.24 0.03 0.01 -0.04 2.99 2.76 2enhA6 ALA 21 H -0.34 0.15 0.15 -0.55 8.40 7.81 2enhA6 ALA 21 HA -0.04 0.27 0.80 -0.75 4.34 4.61 2enhA6 ALA 21 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 2enhA6 PHE 22 H 0.18 0.38 0.10 -0.55 8.34 8.45 2enhA6 PHE 22 HA -0.01 0.13 0.69 -0.75 4.62 4.68 2enhA6 PHE 22 HB2 -0.04 0.04 -0.18 -0.04 3.15 2.93 2enhA6 PHE 22 HB3 -0.05 -0.12 -0.00 -0.04 3.06 2.85 2enhA6 PHE 22 HD2 -0.05 -0.02 -0.25 -0.04 7.28 6.92 2enhA6 PHE 22 HE2 -0.21 -0.03 -0.12 -0.04 7.38 6.97 2enhA6 PHE 22 HZ -0.85 -0.05 -0.11 -0.04 7.32 6.26 2enhA6 SER 23 H 0.15 0.09 0.12 -0.55 8.46 8.28 2enhA6 SER 23 HA 0.14 0.19 0.58 -0.75 4.49 4.65 2enhA6 SER 23 HB2 0.09 -0.12 0.18 -0.04 3.95 4.06 2enhA6 SER 23 HB3 0.09 0.04 0.05 -0.04 3.93 4.07 2enhA6 HIS 24 H 0.12 0.01 0.08 -0.55 8.41 8.08 2enhA6 HIS 24 HA -0.18 0.30 0.86 -0.75 4.63 4.85 2enhA6 HIS 24 HB2 -0.03 0.09 0.02 -0.04 3.26 3.31 2enhA6 HIS 24 HB3 -0.07 -0.13 0.00 -0.04 3.20 2.96 2enhA6 HIS 24 HD2 -0.00 0.12 0.05 -0.04 6.97 7.09 2enhA6 HIS 24 HE1 -0.01 0.06 0.05 -0.04 7.75 7.81 2enhA6 HIS 25 H -1.19 0.21 0.12 -0.55 8.41 7.01 2enhA6 HIS 25 HA -0.68 0.15 0.36 -0.75 4.63 3.70 2enhA6 HIS 25 HB2 -0.62 0.09 0.13 -0.04 3.26 2.82 2enhA6 HIS 25 HB3 -0.38 -0.05 0.12 -0.04 3.20 2.85 2enhA6 HIS 25 HD2 -0.09 -0.01 -0.09 -0.04 6.97 6.75 2enhA6 HIS 25 HE1 0.09 0.07 -0.01 -0.04 7.75 7.85 2enhA6 ALA 26 H -0.00 0.14 -0.02 -0.55 8.40 7.97 2enhA6 ALA 26 HA -0.03 0.08 0.34 -0.75 4.34 3.98 2enhA6 ALA 26 HB3 0.11 0.03 0.06 -0.04 1.41 1.56 2enhA6 SER 27 H -0.01 0.06 -0.33 -0.55 8.46 7.63 2enhA6 SER 27 HA -0.05 0.04 0.31 -0.75 4.49 4.03 2enhA6 SER 27 HB2 0.05 -0.10 0.08 -0.04 3.95 3.94 2enhA6 SER 27 HB3 -0.00 0.10 -0.03 -0.04 3.93 3.96 2enhA6 LEU 28 H -0.44 0.40 -0.35 -0.55 8.37 7.44 2enhA6 LEU 28 HA -1.19 0.02 0.48 -0.75 4.35 2.90 2enhA6 LEU 28 HB2 -0.67 -0.04 -0.06 -0.04 1.64 0.83 2enhA6 LEU 28 HB3 -0.54 0.13 0.14 -0.04 1.64 1.33 2enhA6 LEU 28 HG -0.32 0.03 -0.37 -0.04 1.64 0.94 2enhA6 LEU 28 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.65 2enhA6 LEU 28 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.70 2enhA6 THR 29 H -0.38 0.58 0.01 -0.55 8.28 7.93 2enhA6 THR 29 HA -0.18 0.04 0.37 -0.75 4.39 3.86 2enhA6 THR 29 HB -0.11 -0.06 0.14 -0.04 4.32 4.26 2enhA6 THR 29 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 2enhA6 GLN 30 H -0.11 0.62 0.03 -0.55 8.47 8.47 2enhA6 GLN 30 HA -0.05 0.06 0.38 -0.75 4.36 3.99 2enhA6 GLN 30 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.07 2enhA6 GLN 30 HB3 -0.04 0.01 0.02 -0.04 2.02 1.97 2enhA6 GLN 30 HG2 -0.02 -0.02 -0.07 -0.04 2.40 2.26 2enhA6 GLN 30 HG3 -0.03 0.02 -0.16 -0.04 2.39 2.18 2enhA6 GLN 30 HE21 -0.04 0.02 0.08 -0.04 6.97 6.99 2enhA6 GLN 30 HE22 -0.02 0.00 0.01 -0.04 7.69 7.63 2enhA6 HIS 31 H -0.06 0.37 -0.26 -0.55 8.41 7.92 2enhA6 HIS 31 HA -0.09 -0.01 0.39 -0.75 4.63 4.17 2enhA6 HIS 31 HB2 -0.08 -0.02 0.16 -0.04 3.26 3.29 2enhA6 HIS 31 HB3 -0.38 0.12 0.29 -0.04 3.20 3.19 2enhA6 HIS 31 HD2 0.02 0.01 -0.07 -0.04 6.97 6.88 2enhA6 HIS 31 HE1 0.14 0.02 -0.06 -0.04 7.75 7.81 2enhA6 GLN 32 H -0.05 0.67 -0.16 -0.55 8.47 8.38 2enhA6 GLN 32 HA 0.04 -0.16 0.35 -0.75 4.36 3.84 2enhA6 GLN 32 HB2 -0.05 0.35 0.18 -0.04 2.15 2.58 2enhA6 GLN 32 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.97 2enhA6 GLN 32 HG2 0.01 0.16 0.13 -0.04 2.40 2.66 2enhA6 GLN 32 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 2enhA6 GLN 32 HE21 0.13 -0.18 0.13 -0.04 6.97 7.01 2enhA6 GLN 32 HE22 0.16 0.14 0.22 -0.04 7.69 8.17 2enhA6 ARG 33 H -0.14 0.36 -0.92 -0.55 8.46 7.21 2enhA6 ARG 33 HA -0.08 0.00 0.42 -0.75 4.34 3.93 2enhA6 ARG 33 HB2 -0.11 0.07 0.21 -0.04 1.90 2.02 2enhA6 ARG 33 HB3 -0.08 -0.09 0.04 -0.04 1.80 1.63 2enhA6 ARG 33 HG2 -0.07 0.11 0.18 -0.04 1.67 1.84 2enhA6 ARG 33 HG3 -0.05 -0.13 0.11 -0.04 1.67 1.56 2enhA6 ARG 33 HD2 -0.04 0.02 0.06 -0.04 3.22 3.22 2enhA6 ARG 33 HD3 -0.03 -0.06 0.02 -0.04 3.22 3.11 2enhA6 VAL 34 H -0.33 0.53 0.08 -0.55 8.24 7.97 2enhA6 VAL 34 HA -0.19 -0.04 0.33 -0.75 4.13 3.48 2enhA6 VAL 34 HB -0.32 -0.06 0.07 -0.04 2.12 1.78 2enhA6 VAL 34 HG13 -0.21 -0.01 0.11 -0.04 0.97 0.82 2enhA6 VAL 34 HG23 -1.31 0.01 -0.11 -0.04 0.95 -0.50 2enhA6 HIS 35 H -0.35 0.40 -0.81 -0.55 8.41 7.10 2enhA6 HIS 35 HA -0.05 0.08 0.86 -0.75 4.63 4.77 2enhA6 HIS 35 HB2 -0.05 0.11 0.12 -0.04 3.26 3.40 2enhA6 HIS 35 HB3 -0.02 -0.12 0.08 -0.04 3.20 3.09 2enhA6 HIS 35 HD2 -0.07 -0.03 0.05 -0.04 6.97 6.88 2enhA6 HIS 35 HE1 0.06 0.05 -0.12 -0.04 7.75 7.70 2enhA6 SER 36 H 0.07 0.12 0.09 -0.55 8.46 8.19 2enhA6 SER 36 HA 0.02 0.22 0.96 -0.75 4.49 4.93 2enhA6 SER 36 HB2 0.01 -0.01 0.06 -0.04 3.95 3.96 2enhA6 SER 36 HB3 0.00 0.11 -0.07 -0.04 3.93 3.93 2enhA6 GLY 37 H 0.02 0.22 -0.00 -0.55 8.43 8.13 2enhA6 GLY 37 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 2enhA6 GLY 37 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 2enhA6 GLU 38 H 0.01 -0.06 -0.36 -0.55 8.60 7.65 2enhA6 GLU 38 HA 0.00 0.15 0.73 -0.75 4.29 4.42 2enhA6 GLU 38 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 2enhA6 GLU 38 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.90 2enhA6 GLU 38 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 2enhA6 GLU 38 HG3 -0.01 0.12 -0.15 -0.04 2.34 2.26 2enhA6 LYS 39 H -0.00 0.15 0.19 -0.55 8.42 8.20 2enhA6 LYS 39 HA -0.01 0.20 0.83 -0.75 4.32 4.58 2enhA6 LYS 39 HB2 -0.00 0.07 0.03 -0.04 1.87 1.93 2enhA6 LYS 39 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.73 2enhA6 LYS 39 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 2enhA6 LYS 39 HG3 -0.00 -0.05 -0.20 -0.04 1.46 1.17 2enhA6 LYS 39 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2enhA6 LYS 39 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2enhA6 LYS 39 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2enhA6 LYS 39 HE3 -0.00 0.03 -0.31 -0.04 2.99 2.66 2enhA6 PRO 40 HA -0.01 -0.00 0.44 -0.51 4.44 4.36 2enhA6 PRO 40 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 2enhA6 PRO 40 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 2enhA6 PRO 40 HG2 -0.00 0.03 0.15 -0.04 2.03 2.16 2enhA6 PRO 40 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2enhA6 PRO 40 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2enhA6 PRO 40 HD3 -0.01 0.17 0.18 -0.04 3.65 3.94 2enhA6 SER 41 H -0.00 0.04 0.22 -0.55 8.46 8.18 2enhA6 SER 41 HA -0.00 0.22 0.94 -0.75 4.49 4.90 2enhA6 SER 41 HB2 0.00 -0.09 0.11 -0.04 3.95 3.93 2enhA6 SER 41 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 2enhA6 GLY 42 H 0.00 0.00 0.11 -0.55 8.43 8.00 2enhA6 GLY 42 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 2enhA6 GLY 42 HA3 0.00 0.22 0.96 -0.51 4.01 4.68 2enhA6 PRO 43 HA 0.00 0.06 0.45 -0.51 4.44 4.44 2enhA6 PRO 43 HB2 0.01 0.10 -0.00 -0.04 2.28 2.34 2enhA6 PRO 43 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2enhA6 PRO 43 HG2 0.01 0.05 -0.01 -0.04 2.03 2.04 2enhA6 PRO 43 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2enhA6 PRO 43 HD2 0.00 0.14 0.21 -0.04 3.68 3.99 2enhA6 PRO 43 HD3 0.00 0.00 0.22 -0.04 3.65 3.83 2enhA6 SER 44 H 0.00 0.11 0.17 -0.55 8.46 8.20 2enhA6 SER 44 HA 0.00 0.19 0.91 -0.75 4.49 4.84 2enhA6 SER 44 HB2 0.00 0.01 0.03 -0.04 3.95 3.96 2enhA6 SER 44 HB3 0.00 -0.02 0.00 -0.04 3.93 3.87 2enhA6 SER 45 H 0.00 0.14 0.14 -0.55 8.46 8.20 2enhA6 SER 45 HA 0.00 0.07 0.58 -0.75 4.49 4.38 2enhA6 SER 45 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 2enhA6 SER 45 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 2enhA6 GLY 46 H 0.00 0.13 0.09 -0.55 8.43 8.10 2enhA6 GLY 46 HA2 0.00 0.18 0.47 -0.51 4.01 4.15 2enhA6 GLY 46 HA3 0.00 0.08 0.13 -0.51 4.01 3.71