============================================================================= 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 -5.817 -9.504 0.306 -99.200 -91.000 PHE 22 1.000 -1.575 -4.024 -5.421 -99.200 -91.000 HIS 27 0.900 3.860 -8.313 -3.741 -99.200 -91.000 HIS 31 0.900 -1.092 0.593 -5.471 -99.200 -91.000 HIS 32 0.900 -3.361 0.484 -0.015 -99.200 -91.000 HIS 35 0.900 -2.271 5.205 -5.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eonA12 GLY 1 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.60 2eonA12 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 2eonA12 SER 2 H -0.00 0.12 0.02 -0.55 8.46 8.05 2eonA12 SER 2 HA -0.01 0.08 0.48 -0.75 4.49 4.30 2eonA12 SER 2 HB2 -0.00 0.01 0.11 -0.04 3.95 4.02 2eonA12 SER 2 HB3 -0.01 -0.00 0.19 -0.04 3.93 4.07 2eonA12 SER 3 H -0.01 0.35 0.23 -0.55 8.46 8.49 2eonA12 SER 3 HA -0.01 0.10 0.60 -0.75 4.49 4.43 2eonA12 SER 3 HB2 -0.01 0.09 0.04 -0.04 3.95 4.04 2eonA12 SER 3 HB3 -0.01 -0.03 0.19 -0.04 3.93 4.04 2eonA12 GLY 4 H -0.01 0.33 0.05 -0.55 8.43 8.26 2eonA12 GLY 4 HA2 -0.01 0.10 0.87 -0.51 4.01 4.46 2eonA12 GLY 4 HA3 -0.01 0.05 0.20 -0.51 4.01 3.74 2eonA12 SER 5 H -0.02 0.16 0.02 -0.55 8.46 8.08 2eonA12 SER 5 HA -0.02 0.15 0.26 -0.75 4.49 4.12 2eonA12 SER 5 HB2 -0.02 -0.04 0.14 -0.04 3.95 4.00 2eonA12 SER 5 HB3 -0.02 -0.14 -0.06 -0.04 3.93 3.66 2eonA12 SER 6 H -0.02 0.04 -0.11 -0.55 8.46 7.83 2eonA12 SER 6 HA -0.03 -0.04 0.26 -0.75 4.49 3.93 2eonA12 SER 6 HB2 -0.05 -0.01 0.15 -0.04 3.95 4.01 2eonA12 SER 6 HB3 -0.03 -0.05 -0.06 -0.04 3.93 3.75 2eonA12 GLY 7 H -0.03 -0.16 -0.51 -0.55 8.43 7.19 2eonA12 GLY 7 HA2 -0.05 -0.07 0.19 -0.51 4.01 3.57 2eonA12 GLY 7 HA3 -0.06 0.27 0.77 -0.51 4.01 4.48 2eonA12 THR 8 H -0.03 0.01 0.04 -0.55 8.28 7.75 2eonA12 THR 8 HA -0.02 0.12 0.36 -0.75 4.39 4.09 2eonA12 THR 8 HB -0.02 -0.05 0.10 -0.04 4.32 4.31 2eonA12 THR 8 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.17 2eonA12 GLY 9 H -0.03 -0.01 -0.20 -0.55 8.43 7.64 2eonA12 GLY 9 HA2 -0.03 0.16 0.79 -0.51 4.01 4.42 2eonA12 GLY 9 HA3 -0.03 -0.01 0.24 -0.51 4.01 3.69 2eonA12 GLU 10 H -0.03 0.18 0.06 -0.55 8.60 8.26 2eonA12 GLU 10 HA -0.05 0.00 0.28 -0.75 4.29 3.77 2eonA12 GLU 10 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.05 2eonA12 GLU 10 HB3 -0.02 0.10 -0.03 -0.04 1.99 1.99 2eonA12 GLU 10 HG2 -0.02 0.04 0.03 -0.04 2.34 2.34 2eonA12 GLU 10 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 2eonA12 LYS 11 H -0.07 0.04 0.10 -0.55 8.42 7.94 2eonA12 LYS 11 HA -0.12 0.12 0.40 -0.75 4.32 3.96 2eonA12 LYS 11 HB2 -0.06 0.01 -0.12 -0.04 1.87 1.66 2eonA12 LYS 11 HB3 -0.14 0.02 -0.41 -0.04 1.79 1.23 2eonA12 LYS 11 HG2 -0.10 0.08 -0.01 -0.04 1.46 1.39 2eonA12 LYS 11 HG3 -0.11 -0.13 -0.30 -0.04 1.46 0.89 2eonA12 LYS 11 HD2 -0.07 -0.25 0.07 -0.04 1.69 1.39 2eonA12 LYS 11 HD3 -0.09 0.18 -0.03 -0.04 1.68 1.70 2eonA12 LYS 11 HE2 -0.07 0.21 -0.08 -0.04 2.99 3.01 2eonA12 LYS 11 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.85 2eonA12 PRO 12 HA -0.05 0.12 0.39 -0.51 4.44 4.39 2eonA12 PRO 12 HB2 -0.14 0.00 -0.02 -0.04 2.28 2.08 2eonA12 PRO 12 HB3 -0.13 0.03 0.10 -0.04 2.02 1.98 2eonA12 PRO 12 HG2 -1.80 0.04 0.04 -0.04 2.03 0.27 2eonA12 PRO 12 HG3 -0.46 0.04 0.10 -0.04 2.03 1.68 2eonA12 PRO 12 HD2 -0.38 0.02 0.18 -0.04 3.68 3.45 2eonA12 PRO 12 HD3 -0.22 0.17 0.20 -0.04 3.65 3.76 2eonA12 TYR 13 H -0.33 0.13 -0.28 -0.55 8.29 7.26 2eonA12 TYR 13 HA 0.08 0.20 0.90 -0.75 4.56 4.99 2eonA12 TYR 13 HB2 0.13 0.02 0.10 -0.04 3.06 3.27 2eonA12 TYR 13 HB3 0.09 -0.00 -0.02 -0.04 2.98 3.01 2eonA12 TYR 13 HD2 0.05 0.22 -0.62 -0.04 7.15 6.77 2eonA12 TYR 13 HE2 0.02 -0.11 -0.13 -0.04 6.85 6.59 2eonA12 LYS 14 H 0.19 0.26 0.08 -0.55 8.42 8.39 2eonA12 LYS 14 HA 0.18 0.13 1.08 -0.75 4.32 4.96 2eonA12 LYS 14 HB2 0.06 -0.04 -0.07 -0.04 1.87 1.77 2eonA12 LYS 14 HB3 0.09 -0.04 0.06 -0.04 1.79 1.86 2eonA12 LYS 14 HG2 0.10 0.09 -0.26 -0.04 1.46 1.35 2eonA12 LYS 14 HG3 0.04 0.16 -0.12 -0.04 1.46 1.50 2eonA12 LYS 14 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.58 2eonA12 LYS 14 HD3 0.05 -0.00 -0.04 -0.04 1.68 1.65 2eonA12 LYS 14 HE2 0.03 -0.08 -0.00 -0.04 2.99 2.90 2eonA12 LYS 14 HE3 0.03 0.04 0.05 -0.04 2.99 3.07 2eonA12 CYS 15 H 0.23 0.50 -0.00 -0.55 8.50 8.69 2eonA12 CYS 15 HA 0.36 0.10 0.34 -0.75 4.58 4.63 2eonA12 CYS 15 HB2 0.40 0.10 0.11 -0.04 2.97 3.54 2eonA12 CYS 15 HB3 0.26 -0.44 0.14 -0.04 2.97 2.89 2eonA12 GLN 16 H 0.19 -0.10 0.24 -0.55 8.47 8.26 2eonA12 GLN 16 HA 0.07 0.32 0.86 -0.75 4.36 4.85 2eonA12 GLN 16 HB2 0.04 -0.04 0.04 -0.04 2.15 2.15 2eonA12 GLN 16 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 2eonA12 GLN 16 HG2 0.10 -0.09 -0.20 -0.04 2.40 2.17 2eonA12 GLN 16 HG3 0.04 -0.00 -0.04 -0.04 2.39 2.35 2eonA12 GLN 16 HE21 0.12 0.08 -0.05 -0.04 6.97 7.08 2eonA12 GLN 16 HE22 0.08 -0.07 -0.02 -0.04 7.69 7.64 2eonA12 VAL 17 H 0.06 -0.15 0.22 -0.55 8.24 7.82 2eonA12 VAL 17 HA -0.05 0.21 0.56 -0.75 4.13 4.10 2eonA12 VAL 17 HB -0.24 0.10 0.04 -0.04 2.12 1.98 2eonA12 VAL 17 HG13 -0.03 0.01 0.05 -0.04 0.97 0.95 2eonA12 VAL 17 HG23 -0.51 -0.06 0.11 -0.04 0.95 0.45 2eonA12 CYS 18 H 0.00 -0.22 0.03 -0.55 8.50 7.77 2eonA12 CYS 18 HA -0.01 0.33 0.87 -0.75 4.58 5.01 2eonA12 CYS 18 HB2 0.11 0.09 0.02 -0.04 2.97 3.15 2eonA12 CYS 18 HB3 -0.04 0.04 -0.03 -0.04 2.97 2.90 2eonA12 GLY 19 H 0.11 -0.28 -0.15 -0.55 8.43 7.57 2eonA12 GLY 19 HA2 0.07 0.21 0.03 -0.51 4.01 3.82 2eonA12 GLY 19 HA3 0.04 0.24 0.62 -0.51 4.01 4.40 2eonA12 LYS 20 H 0.17 -0.21 -0.01 -0.55 8.42 7.81 2eonA12 LYS 20 HA -0.10 0.20 0.39 -0.75 4.32 4.06 2eonA12 LYS 20 HB2 0.13 -0.13 0.09 -0.04 1.87 1.92 2eonA12 LYS 20 HB3 -0.40 0.05 0.09 -0.04 1.79 1.49 2eonA12 LYS 20 HG2 0.05 0.02 -0.06 -0.04 1.46 1.43 2eonA12 LYS 20 HG3 -0.07 0.01 0.01 -0.04 1.46 1.37 2eonA12 LYS 20 HD2 -0.49 0.00 0.08 -0.04 1.69 1.24 2eonA12 LYS 20 HD3 -0.18 0.07 0.04 -0.04 1.68 1.57 2eonA12 LYS 20 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2eonA12 LYS 20 HE3 -0.10 0.02 0.02 -0.04 2.99 2.88 2eonA12 ALA 21 H -0.63 0.24 0.23 -0.55 8.40 7.69 2eonA12 ALA 21 HA 0.05 0.28 0.89 -0.75 4.34 4.81 2eonA12 ALA 21 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.25 2eonA12 PHE 22 H 0.19 0.64 0.21 -0.55 8.34 8.83 2eonA12 PHE 22 HA -0.01 0.08 0.77 -0.75 4.62 4.71 2eonA12 PHE 22 HB2 0.10 0.18 0.18 -0.04 3.15 3.57 2eonA12 PHE 22 HB3 0.08 -0.14 0.10 -0.04 3.06 3.06 2eonA12 PHE 22 HD2 0.02 0.05 -0.18 -0.04 7.28 7.13 2eonA12 PHE 22 HE2 -0.21 -0.03 -0.16 -0.04 7.38 6.93 2eonA12 PHE 22 HZ -1.44 0.01 -0.05 -0.04 7.32 5.80 2eonA12 ARG 23 H 0.01 0.20 0.15 -0.55 8.46 8.27 2eonA12 ARG 23 HA -0.18 0.06 0.44 -0.75 4.34 3.90 2eonA12 ARG 23 HB2 -0.06 0.02 0.06 -0.04 1.90 1.88 2eonA12 ARG 23 HB3 -0.07 0.08 0.14 -0.04 1.80 1.91 2eonA12 ARG 23 HG2 -0.02 0.04 0.12 -0.04 1.67 1.77 2eonA12 ARG 23 HG3 -0.00 -0.10 0.07 -0.04 1.67 1.59 2eonA12 ARG 23 HD2 -0.03 0.03 0.02 -0.04 3.22 3.21 2eonA12 ARG 23 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2eonA12 VAL 24 H 0.10 -0.06 -0.61 -0.55 8.24 7.12 2eonA12 VAL 24 HA 0.17 0.26 0.93 -0.75 4.13 4.74 2eonA12 VAL 24 HB -0.07 -0.06 0.12 -0.04 2.12 2.07 2eonA12 VAL 24 HG13 -0.15 0.02 -0.11 -0.04 0.97 0.68 2eonA12 VAL 24 HG23 -0.34 -0.02 -0.15 -0.04 0.95 0.40 2eonA12 SER 25 H 0.16 0.16 0.16 -0.55 8.46 8.39 2eonA12 SER 25 HA 0.03 0.22 0.58 -0.75 4.49 4.56 2eonA12 SER 25 HB2 -0.36 0.09 0.07 -0.04 3.95 3.71 2eonA12 SER 25 HB3 -0.06 -0.04 0.13 -0.04 3.93 3.92 2eonA12 SER 26 H 0.01 0.07 0.05 -0.55 8.46 8.04 2eonA12 SER 26 HA 0.01 0.13 0.35 -0.75 4.49 4.23 2eonA12 SER 26 HB2 0.06 0.09 0.02 -0.04 3.95 4.09 2eonA12 SER 26 HB3 0.02 0.05 0.13 -0.04 3.93 4.08 2eonA12 HIS 27 H 0.08 0.05 -0.21 -0.55 8.41 7.79 2eonA12 HIS 27 HA -0.04 0.09 0.31 -0.75 4.63 4.23 2eonA12 HIS 27 HB2 0.11 -0.05 0.01 -0.04 3.26 3.29 2eonA12 HIS 27 HB3 0.16 0.10 -0.05 -0.04 3.20 3.36 2eonA12 HIS 27 HD2 0.02 -0.06 -0.05 -0.04 6.97 6.84 2eonA12 HIS 27 HE1 0.04 0.04 -0.00 -0.04 7.75 7.79 2eonA12 LEU 28 H -0.12 0.21 -0.33 -0.55 8.37 7.58 2eonA12 LEU 28 HA -2.12 -0.01 0.25 -0.75 4.35 1.72 2eonA12 LEU 28 HB2 -0.17 0.04 0.06 -0.04 1.64 1.53 2eonA12 LEU 28 HB3 -0.09 0.12 0.13 -0.04 1.64 1.76 2eonA12 LEU 28 HG -0.10 0.02 -0.33 -0.04 1.64 1.20 2eonA12 LEU 28 HD13 -0.60 -0.03 -0.13 -0.04 0.93 0.13 2eonA12 LEU 28 HD23 0.24 0.02 -0.23 -0.04 0.89 0.87 2eonA12 VAL 29 H -0.13 0.50 -0.42 -0.55 8.24 7.64 2eonA12 VAL 29 HA 0.11 0.01 0.44 -0.75 4.13 3.94 2eonA12 VAL 29 HB -0.01 0.17 0.23 -0.04 2.12 2.46 2eonA12 VAL 29 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.84 2eonA12 VAL 29 HG23 0.00 -0.05 -0.04 -0.04 0.95 0.82 2eonA12 GLN 30 H -0.06 0.55 0.08 -0.55 8.47 8.50 2eonA12 GLN 30 HA -0.04 0.03 0.36 -0.75 4.36 3.96 2eonA12 GLN 30 HB2 -0.05 0.08 0.09 -0.04 2.15 2.22 2eonA12 GLN 30 HB3 -0.04 -0.01 0.07 -0.04 2.02 1.99 2eonA12 GLN 30 HG2 0.00 0.11 0.01 -0.04 2.40 2.49 2eonA12 GLN 30 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 2eonA12 GLN 30 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2eonA12 GLN 30 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 2eonA12 HIS 31 H -0.19 0.38 -0.70 -0.55 8.41 7.35 2eonA12 HIS 31 HA -0.14 0.10 0.59 -0.75 4.63 4.42 2eonA12 HIS 31 HB2 -0.08 -0.03 0.01 -0.04 3.26 3.13 2eonA12 HIS 31 HB3 -0.73 0.14 0.07 -0.04 3.20 2.63 2eonA12 HIS 31 HD2 -0.38 0.10 -0.11 -0.04 6.97 6.54 2eonA12 HIS 31 HE1 0.28 0.03 -0.00 -0.04 7.75 8.02 2eonA12 HIS 32 H -0.18 0.54 -0.13 -0.55 8.41 8.10 2eonA12 HIS 32 HA -0.19 -0.06 0.50 -0.75 4.63 4.13 2eonA12 HIS 32 HB2 -0.06 0.29 0.25 -0.04 3.26 3.70 2eonA12 HIS 32 HB3 -0.03 -0.07 0.18 -0.04 3.20 3.24 2eonA12 HIS 32 HD2 0.10 -0.09 0.09 -0.04 6.97 7.03 2eonA12 HIS 32 HE1 0.04 0.00 -0.13 -0.04 7.75 7.62 2eonA12 SER 33 H -0.15 0.20 -0.95 -0.55 8.46 7.01 2eonA12 SER 33 HA -0.04 0.14 0.87 -0.75 4.49 4.70 2eonA12 SER 33 HB2 -0.03 -0.04 -0.04 -0.04 3.95 3.80 2eonA12 SER 33 HB3 -0.06 0.15 0.02 -0.04 3.93 4.00 2eonA12 VAL 34 H -0.39 0.37 -0.16 -0.55 8.24 7.51 2eonA12 VAL 34 HA -0.12 0.16 0.61 -0.75 4.13 4.01 2eonA12 VAL 34 HB -0.13 -0.02 0.08 -0.04 2.12 2.01 2eonA12 VAL 34 HG13 -0.10 -0.05 0.11 -0.04 0.97 0.89 2eonA12 VAL 34 HG23 -0.80 -0.08 0.03 -0.04 0.95 0.06 2eonA12 HIS 35 H -0.53 0.04 -0.11 -0.55 8.41 7.26 2eonA12 HIS 35 HA -0.01 0.13 0.47 -0.75 4.63 4.46 2eonA12 HIS 35 HB2 -0.02 -0.02 0.04 -0.04 3.26 3.22 2eonA12 HIS 35 HB3 -0.00 0.03 0.00 -0.04 3.20 3.19 2eonA12 HIS 35 HD2 -0.03 0.04 0.08 -0.04 6.97 7.01 2eonA12 HIS 35 HE1 0.22 -0.01 -0.02 -0.04 7.75 7.90 2eonA12 SER 36 H 0.04 0.03 -0.16 -0.55 8.46 7.83 2eonA12 SER 36 HA 0.03 0.04 0.43 -0.75 4.49 4.24 2eonA12 SER 36 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 2eonA12 SER 36 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.84 2eonA12 GLY 37 H 0.01 0.14 0.04 -0.55 8.43 8.08 2eonA12 GLY 37 HA2 -0.00 0.00 0.47 -0.51 4.01 3.97 2eonA12 GLY 37 HA3 0.00 0.15 0.26 -0.51 4.01 3.90 2eonA12 GLU 38 H 0.00 0.13 0.08 -0.55 8.60 8.26 2eonA12 GLU 38 HA 0.00 -0.01 0.32 -0.75 4.29 3.85 2eonA12 GLU 38 HB2 0.00 0.11 -0.05 -0.04 2.09 2.12 2eonA12 GLU 38 HB3 0.00 -0.01 0.18 -0.04 1.99 2.12 2eonA12 GLU 38 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 2eonA12 GLU 38 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.23 2eonA12 ARG 39 H 0.01 -0.00 -0.35 -0.55 8.46 7.56 2eonA12 ARG 39 HA 0.01 0.15 0.75 -0.75 4.34 4.49 2eonA12 ARG 39 HB2 0.01 -0.08 -0.05 -0.04 1.90 1.74 2eonA12 ARG 39 HB3 0.01 0.05 0.01 -0.04 1.80 1.83 2eonA12 ARG 39 HG2 0.01 -0.07 0.13 -0.04 1.67 1.70 2eonA12 ARG 39 HG3 0.01 0.24 -0.23 -0.04 1.67 1.65 2eonA12 ARG 39 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 2eonA12 ARG 39 HD3 0.02 0.04 0.01 -0.04 3.22 3.24 2eonA12 PRO 40 HA 0.00 -0.01 0.47 -0.51 4.44 4.39 2eonA12 PRO 40 HB2 0.00 0.09 -0.05 -0.04 2.28 2.29 2eonA12 PRO 40 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 2eonA12 PRO 40 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2eonA12 PRO 40 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2eonA12 PRO 40 HD2 0.01 0.13 0.24 -0.04 3.68 4.02 2eonA12 PRO 40 HD3 0.00 0.13 0.17 -0.04 3.65 3.91 2eonA12 SER 41 H 0.00 0.08 0.21 -0.55 8.46 8.20 2eonA12 SER 41 HA 0.01 0.15 0.70 -0.75 4.49 4.60 2eonA12 SER 41 HB2 0.00 0.02 0.05 -0.04 3.95 3.99 2eonA12 SER 41 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 2eonA12 GLY 42 H -0.00 0.13 0.06 -0.55 8.43 8.08 2eonA12 GLY 42 HA2 -0.00 0.21 0.94 -0.51 4.01 4.65 2eonA12 GLY 42 HA3 -0.00 0.00 0.37 -0.51 4.01 3.87 2eonA12 PRO 43 HA -0.01 0.05 0.40 -0.51 4.44 4.37 2eonA12 PRO 43 HB2 -0.00 0.10 0.08 -0.04 2.28 2.42 2eonA12 PRO 43 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.04 2eonA12 PRO 43 HG2 -0.00 0.04 -0.06 -0.04 2.03 1.96 2eonA12 PRO 43 HG3 -0.00 0.01 -0.00 -0.04 2.03 1.99 2eonA12 PRO 43 HD2 -0.00 0.19 0.12 -0.04 3.68 3.95 2eonA12 PRO 43 HD3 -0.00 0.02 -0.39 -0.04 3.65 3.24 2eonA12 SER 44 H -0.00 0.10 0.17 -0.55 8.46 8.17 2eonA12 SER 44 HA -0.00 0.24 0.91 -0.75 4.49 4.89 2eonA12 SER 44 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.88 2eonA12 SER 44 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 2eonA12 SER 45 H -0.00 0.22 0.16 -0.55 8.46 8.30 2eonA12 SER 45 HA -0.00 0.15 0.95 -0.75 4.49 4.83 2eonA12 SER 45 HB2 -0.00 0.04 -0.09 -0.04 3.95 3.86 2eonA12 SER 45 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2eonA12 GLY 46 H -0.00 0.13 0.05 -0.55 8.43 8.07 2eonA12 GLY 46 HA2 -0.00 0.12 0.25 -0.51 4.01 3.88 2eonA12 GLY 46 HA3 -0.00 0.11 0.18 -0.51 4.01 3.79