============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 13 0.900 -4.927 -4.544 -1.951 -99.200 -91.000 PHE 22 1.000 -1.445 -0.993 4.829 -99.200 -91.000 PHE 24 1.000 -9.909 -7.396 3.950 -99.200 -91.000 HIS 31 0.900 0.974 3.406 5.195 -99.200 -91.000 HIS 35 0.900 4.304 6.910 2.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eopA17 GLY 1 HA2 -0.00 -0.12 0.22 -0.51 4.01 3.60 2eopA17 GLY 1 HA3 -0.00 0.01 0.16 -0.51 4.01 3.67 2eopA17 SER 2 H -0.00 -0.03 0.13 -0.55 8.46 8.01 2eopA17 SER 2 HA -0.00 0.24 0.94 -0.75 4.49 4.91 2eopA17 SER 2 HB2 -0.00 0.05 -0.06 -0.04 3.95 3.90 2eopA17 SER 2 HB3 -0.00 -0.09 0.09 -0.04 3.93 3.89 2eopA17 SER 3 H -0.00 -0.03 0.17 -0.55 8.46 8.06 2eopA17 SER 3 HA -0.00 0.08 0.54 -0.75 4.49 4.36 2eopA17 SER 3 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.98 2eopA17 SER 3 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 2eopA17 GLY 4 H -0.00 -0.04 0.18 -0.55 8.43 8.03 2eopA17 GLY 4 HA2 -0.00 0.00 0.23 -0.51 4.01 3.74 2eopA17 GLY 4 HA3 -0.00 0.23 0.71 -0.51 4.01 4.43 2eopA17 SER 5 H -0.00 -0.01 0.13 -0.55 8.46 8.03 2eopA17 SER 5 HA -0.00 0.25 0.97 -0.75 4.49 4.96 2eopA17 SER 5 HB2 -0.00 0.08 -0.04 -0.04 3.95 3.94 2eopA17 SER 5 HB3 -0.00 -0.05 0.20 -0.04 3.93 4.04 2eopA17 SER 6 H -0.00 0.39 0.07 -0.55 8.46 8.37 2eopA17 SER 6 HA -0.01 0.04 0.57 -0.75 4.49 4.35 2eopA17 SER 6 HB2 -0.00 0.09 -0.13 -0.04 3.95 3.87 2eopA17 SER 6 HB3 -0.00 0.03 -0.12 -0.04 3.93 3.80 2eopA17 GLY 7 H -0.01 0.05 0.17 -0.55 8.43 8.09 2eopA17 GLY 7 HA2 -0.01 0.06 0.32 -0.51 4.01 3.87 2eopA17 GLY 7 HA3 -0.01 0.23 0.80 -0.51 4.01 4.53 2eopA17 THR 8 H -0.01 -0.05 0.11 -0.55 8.28 7.78 2eopA17 THR 8 HA -0.01 0.09 0.33 -0.75 4.39 4.05 2eopA17 THR 8 HB -0.01 -0.08 0.12 -0.04 4.32 4.31 2eopA17 THR 8 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 2eopA17 GLY 9 H -0.01 -0.01 -0.07 -0.55 8.43 7.80 2eopA17 GLY 9 HA2 -0.01 0.28 0.88 -0.51 4.01 4.65 2eopA17 GLY 9 HA3 -0.01 -0.03 0.25 -0.51 4.01 3.72 2eopA17 GLU 10 H -0.01 0.25 0.14 -0.55 8.60 8.44 2eopA17 GLU 10 HA -0.01 0.08 0.61 -0.75 4.29 4.22 2eopA17 GLU 10 HB2 -0.01 -0.01 -0.09 -0.04 2.09 1.94 2eopA17 GLU 10 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 2eopA17 GLU 10 HG2 -0.01 0.13 -0.01 -0.04 2.34 2.41 2eopA17 GLU 10 HG3 -0.01 0.01 -0.51 -0.04 2.34 1.79 2eopA17 LYS 11 H -0.00 0.14 0.06 -0.55 8.42 8.07 2eopA17 LYS 11 HA 0.01 0.22 0.71 -0.75 4.32 4.51 2eopA17 LYS 11 HB2 0.06 -0.01 -0.11 -0.04 1.87 1.77 2eopA17 LYS 11 HB3 0.08 0.09 -0.36 -0.04 1.79 1.57 2eopA17 LYS 11 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 2eopA17 LYS 11 HG3 -0.02 -0.02 -0.38 -0.04 1.46 1.00 2eopA17 LYS 11 HD2 0.04 -0.10 -0.14 -0.04 1.69 1.46 2eopA17 LYS 11 HD3 0.03 0.11 -0.18 -0.04 1.68 1.59 2eopA17 LYS 11 HE2 -0.00 -0.01 -0.24 -0.04 2.99 2.70 2eopA17 LYS 11 HE3 -0.03 0.03 -0.12 -0.04 2.99 2.83 2eopA17 PRO 12 HA -0.16 0.10 0.36 -0.51 4.44 4.24 2eopA17 PRO 12 HB2 -0.48 -0.01 0.10 -0.04 2.28 1.85 2eopA17 PRO 12 HB3 -0.16 0.03 0.13 -0.04 2.02 1.98 2eopA17 PRO 12 HG2 -0.01 0.10 -0.03 -0.04 2.03 2.05 2eopA17 PRO 12 HG3 -0.08 0.05 0.14 -0.04 2.03 2.10 2eopA17 PRO 12 HD2 0.05 0.02 0.17 -0.04 3.68 3.88 2eopA17 PRO 12 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 2eopA17 HIS 13 H 0.05 -0.01 -1.02 -0.55 8.41 6.88 2eopA17 HIS 13 HA 0.06 0.13 0.67 -0.75 4.63 4.73 2eopA17 HIS 13 HB2 0.17 0.23 0.03 -0.04 3.26 3.65 2eopA17 HIS 13 HB3 0.11 -0.06 -0.02 -0.04 3.20 3.18 2eopA17 HIS 13 HD2 0.04 0.06 -0.59 -0.04 6.97 6.43 2eopA17 HIS 13 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.72 2eopA17 GLU 14 H 0.12 0.21 0.08 -0.55 8.60 8.46 2eopA17 GLU 14 HA 0.15 0.25 1.07 -0.75 4.29 5.00 2eopA17 GLU 14 HB2 0.05 0.01 -0.01 -0.04 2.09 2.10 2eopA17 GLU 14 HB3 0.06 -0.03 -0.07 -0.04 1.99 1.91 2eopA17 GLU 14 HG2 0.05 -0.02 -0.11 -0.04 2.34 2.22 2eopA17 GLU 14 HG3 0.03 0.12 0.04 -0.04 2.34 2.50 2eopA17 CYS 15 H 0.15 0.82 0.13 -0.55 8.50 9.05 2eopA17 CYS 15 HA 0.16 0.16 0.79 -0.75 4.58 4.94 2eopA17 CYS 15 HB2 0.44 0.10 0.04 -0.04 2.97 3.50 2eopA17 CYS 15 HB3 0.25 -0.38 0.31 -0.04 2.97 3.10 2eopA17 ARG 16 H 0.05 0.27 0.16 -0.55 8.46 8.39 2eopA17 ARG 16 HA 0.01 0.16 0.36 -0.75 4.34 4.13 2eopA17 ARG 16 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.90 2eopA17 ARG 16 HB3 -0.01 0.07 0.08 -0.04 1.80 1.90 2eopA17 ARG 16 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 2eopA17 ARG 16 HG3 0.01 0.02 0.01 -0.04 1.67 1.68 2eopA17 ARG 16 HD2 0.02 0.01 -0.09 -0.04 3.22 3.12 2eopA17 ARG 16 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 2eopA17 GLU 17 H -0.05 -0.13 -0.46 -0.55 8.60 7.43 2eopA17 GLU 17 HA -0.22 0.19 0.51 -0.75 4.29 4.02 2eopA17 GLU 17 HB2 -0.83 -0.13 0.06 -0.04 2.09 1.15 2eopA17 GLU 17 HB3 -1.71 0.09 0.00 -0.04 1.99 0.33 2eopA17 GLU 17 HG2 -0.14 -0.10 0.00 -0.04 2.34 2.06 2eopA17 GLU 17 HG3 -0.17 -0.01 0.06 -0.04 2.34 2.18 2eopA17 CYS 18 H 0.04 -0.17 -0.07 -0.55 8.50 7.75 2eopA17 CYS 18 HA 0.06 0.30 0.91 -0.75 4.58 5.10 2eopA17 CYS 18 HB2 0.17 0.06 -0.00 -0.04 2.97 3.16 2eopA17 CYS 18 HB3 0.38 0.05 -0.08 -0.04 2.97 3.28 2eopA17 GLY 19 H 0.12 -0.22 0.26 -0.55 8.43 8.04 2eopA17 GLY 19 HA2 0.04 0.13 0.34 -0.51 4.01 4.01 2eopA17 GLY 19 HA3 0.03 0.22 0.92 -0.51 4.01 4.66 2eopA17 LYS 20 H 0.10 -0.20 0.23 -0.55 8.42 8.00 2eopA17 LYS 20 HA -0.12 0.16 0.45 -0.75 4.32 4.06 2eopA17 LYS 20 HB2 -0.04 -0.10 0.14 -0.04 1.87 1.82 2eopA17 LYS 20 HB3 -0.55 0.03 0.06 -0.04 1.79 1.29 2eopA17 LYS 20 HG2 -0.16 0.07 0.04 -0.04 1.46 1.37 2eopA17 LYS 20 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.37 2eopA17 LYS 20 HD2 -0.17 0.05 -0.01 -0.04 1.69 1.52 2eopA17 LYS 20 HD3 -0.57 -0.04 -0.01 -0.04 1.68 1.03 2eopA17 LYS 20 HE2 -0.24 0.02 0.04 -0.04 2.99 2.77 2eopA17 LYS 20 HE3 -0.17 0.03 0.01 -0.04 2.99 2.81 2eopA17 SER 21 H -0.47 0.22 0.21 -0.55 8.46 7.87 2eopA17 SER 21 HA 0.03 0.28 0.97 -0.75 4.49 5.01 2eopA17 SER 21 HB2 -0.02 -0.07 0.03 -0.04 3.95 3.85 2eopA17 SER 21 HB3 -0.05 0.13 -0.13 -0.04 3.93 3.84 2eopA17 PHE 22 H 0.30 0.86 0.28 -0.55 8.34 9.24 2eopA17 PHE 22 HA 0.06 0.15 1.00 -0.75 4.62 5.07 2eopA17 PHE 22 HB2 0.10 0.09 0.18 -0.04 3.15 3.47 2eopA17 PHE 22 HB3 0.08 -0.07 0.12 -0.04 3.06 3.15 2eopA17 PHE 22 HD2 0.03 0.08 -0.11 -0.04 7.28 7.24 2eopA17 PHE 22 HE2 -0.06 0.01 -0.14 -0.04 7.38 7.14 2eopA17 PHE 22 HZ -0.79 0.02 -0.07 -0.04 7.32 6.44 2eopA17 SER 23 H 0.20 0.21 0.15 -0.55 8.46 8.46 2eopA17 SER 23 HA 0.17 0.06 0.41 -0.75 4.49 4.38 2eopA17 SER 23 HB2 0.17 0.02 0.14 -0.04 3.95 4.24 2eopA17 SER 23 HB3 0.44 -0.01 0.04 -0.04 3.93 4.36 2eopA17 PHE 24 H 0.44 -0.01 -0.42 -0.55 8.34 7.81 2eopA17 PHE 24 HA 0.16 0.27 0.92 -0.75 4.62 5.21 2eopA17 PHE 24 HB2 0.06 -0.03 0.00 -0.04 3.15 3.15 2eopA17 PHE 24 HB3 0.01 -0.09 -0.03 -0.04 3.06 2.91 2eopA17 PHE 24 HD2 0.05 -0.16 -0.30 -0.04 7.28 6.84 2eopA17 PHE 24 HE2 0.03 0.02 -0.03 -0.04 7.38 7.37 2eopA17 PHE 24 HZ 0.03 0.03 -0.01 -0.04 7.32 7.33 2eopA17 ASN 25 H -0.12 0.22 0.12 -0.55 8.53 8.20 2eopA17 ASN 25 HA -0.95 0.14 0.42 -0.75 4.76 3.63 2eopA17 ASN 25 HB2 -0.73 0.12 0.11 -0.04 2.88 2.34 2eopA17 ASN 25 HB3 -0.20 -0.07 0.17 -0.04 2.79 2.65 2eopA17 ASN 25 HD21 -0.58 0.03 0.01 -0.04 7.03 6.45 2eopA17 ASN 25 HD22 -0.10 0.04 -0.04 -0.04 7.74 7.60 2eopA17 SER 26 H -0.04 0.15 0.02 -0.55 8.46 8.05 2eopA17 SER 26 HA -0.06 0.10 0.29 -0.75 4.49 4.07 2eopA17 SER 26 HB2 -0.00 0.08 0.01 -0.04 3.95 3.99 2eopA17 SER 26 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 2eopA17 GLN 27 H 0.00 -0.00 -0.90 -0.55 8.47 7.02 2eopA17 GLN 27 HA -0.08 0.09 0.42 -0.75 4.36 4.04 2eopA17 GLN 27 HB2 0.11 0.14 0.13 -0.04 2.15 2.49 2eopA17 GLN 27 HB3 0.16 0.03 0.00 -0.04 2.02 2.17 2eopA17 GLN 27 HG2 0.03 0.05 -0.04 -0.04 2.40 2.40 2eopA17 GLN 27 HG3 0.12 -0.09 -0.07 -0.04 2.39 2.31 2eopA17 GLN 27 HE21 0.20 0.03 0.00 -0.04 6.97 7.16 2eopA17 GLN 27 HE22 0.12 0.03 0.03 -0.04 7.69 7.82 2eopA17 LEU 28 H -0.34 0.38 0.11 -0.55 8.37 7.98 2eopA17 LEU 28 HA -1.73 -0.04 0.30 -0.75 4.35 2.13 2eopA17 LEU 28 HB2 -0.04 0.03 0.04 -0.04 1.64 1.63 2eopA17 LEU 28 HB3 -0.20 0.11 0.11 -0.04 1.64 1.61 2eopA17 LEU 28 HG -0.04 0.00 -0.27 -0.04 1.64 1.29 2eopA17 LEU 28 HD13 0.21 -0.04 -0.14 -0.04 0.93 0.92 2eopA17 LEU 28 HD23 0.15 0.01 -0.24 -0.04 0.89 0.77 2eopA17 ILE 29 H -0.22 0.47 -0.69 -0.55 8.25 7.26 2eopA17 ILE 29 HA -0.09 0.02 0.43 -0.75 4.18 3.79 2eopA17 ILE 29 HB -0.09 0.19 0.03 -0.04 1.89 1.98 2eopA17 ILE 29 HG12 -0.14 0.09 -0.19 -0.04 1.49 1.20 2eopA17 ILE 29 HG13 -0.09 -0.08 -0.23 -0.04 1.21 0.77 2eopA17 ILE 29 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.78 2eopA17 ILE 29 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.70 2eopA17 VAL 30 H -0.14 0.50 0.01 -0.55 8.24 8.06 2eopA17 VAL 30 HA -0.05 0.06 0.47 -0.75 4.13 3.85 2eopA17 VAL 30 HB -0.06 0.06 0.18 -0.04 2.12 2.25 2eopA17 VAL 30 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 2eopA17 VAL 30 HG23 -0.04 0.04 0.07 -0.04 0.95 0.98 2eopA17 HIS 31 H -0.15 0.35 -0.37 -0.55 8.41 7.69 2eopA17 HIS 31 HA -0.03 0.16 0.59 -0.75 4.63 4.60 2eopA17 HIS 31 HB2 0.08 0.01 -0.01 -0.04 3.26 3.30 2eopA17 HIS 31 HB3 -0.46 0.04 0.08 -0.04 3.20 2.82 2eopA17 HIS 31 HD2 0.23 0.01 -0.07 -0.04 6.97 7.09 2eopA17 HIS 31 HE1 0.09 0.05 -0.05 -0.04 7.75 7.81 2eopA17 GLN 32 H -0.05 0.66 0.05 -0.55 8.47 8.58 2eopA17 GLN 32 HA -0.01 -0.06 0.40 -0.75 4.36 3.95 2eopA17 GLN 32 HB2 -0.03 0.16 0.17 -0.04 2.15 2.42 2eopA17 GLN 32 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 2eopA17 GLN 32 HG2 0.14 -0.16 0.11 -0.04 2.40 2.44 2eopA17 GLN 32 HG3 0.04 0.28 0.09 -0.04 2.39 2.77 2eopA17 GLN 32 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 2eopA17 GLN 32 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 2eopA17 ARG 33 H -0.09 0.23 -0.92 -0.55 8.46 7.13 2eopA17 ARG 33 HA -0.04 -0.00 0.33 -0.75 4.34 3.87 2eopA17 ARG 33 HB2 -0.06 0.12 -0.05 -0.04 1.90 1.87 2eopA17 ARG 33 HB3 -0.04 -0.05 0.10 -0.04 1.80 1.77 2eopA17 ARG 33 HG2 -0.05 -0.02 0.06 -0.04 1.67 1.62 2eopA17 ARG 33 HG3 -0.06 -0.03 -0.01 -0.04 1.67 1.53 2eopA17 ARG 33 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.11 2eopA17 ARG 33 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.04 2eopA17 ILE 34 H -0.23 0.48 -0.66 -0.55 8.25 7.28 2eopA17 ILE 34 HA -0.12 0.16 0.62 -0.75 4.18 4.08 2eopA17 ILE 34 HB -0.20 -0.03 0.06 -0.04 1.89 1.68 2eopA17 ILE 34 HG12 -0.83 0.09 0.04 -0.04 1.49 0.75 2eopA17 ILE 34 HG13 -0.87 0.01 -0.40 -0.04 1.21 -0.10 2eopA17 ILE 34 HG23 -0.14 -0.06 0.05 -0.04 0.93 0.74 2eopA17 ILE 34 HD13 -0.33 -0.04 -0.05 -0.04 0.88 0.42 2eopA17 HIS 35 H -0.17 0.25 -0.06 -0.55 8.41 7.88 2eopA17 HIS 35 HA -0.04 0.14 0.52 -0.75 4.63 4.49 2eopA17 HIS 35 HB2 -0.06 0.02 0.21 -0.04 3.26 3.39 2eopA17 HIS 35 HB3 -0.03 0.04 -0.00 -0.04 3.20 3.16 2eopA17 HIS 35 HD2 -0.17 -0.04 0.04 -0.04 6.97 6.76 2eopA17 HIS 35 HE1 0.06 0.06 -0.19 -0.04 7.75 7.64 2eopA17 THR 36 H 0.06 0.32 0.08 -0.55 8.28 8.18 2eopA17 THR 36 HA 0.02 0.02 0.33 -0.75 4.39 4.02 2eopA17 THR 36 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 2eopA17 THR 36 HG23 -0.01 0.07 -0.03 -0.04 1.22 1.20 2eopA17 GLY 37 H -0.02 0.08 -0.83 -0.55 8.43 7.11 2eopA17 GLY 37 HA2 -0.01 0.09 0.55 -0.51 4.01 4.13 2eopA17 GLY 37 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 2eopA17 GLU 38 H 0.01 0.32 -0.57 -0.55 8.60 7.81 2eopA17 GLU 38 HA -0.00 0.11 0.72 -0.75 4.29 4.36 2eopA17 GLU 38 HB2 0.02 0.05 0.06 -0.04 2.09 2.19 2eopA17 GLU 38 HB3 0.02 -0.05 0.13 -0.04 1.99 2.05 2eopA17 GLU 38 HG2 0.02 -0.12 0.08 -0.04 2.34 2.28 2eopA17 GLU 38 HG3 0.01 0.17 0.05 -0.04 2.34 2.53 2eopA17 ASN 39 H 0.01 0.06 0.16 -0.55 8.53 8.21 2eopA17 ASN 39 HA 0.00 0.19 0.79 -0.75 4.76 4.99 2eopA17 ASN 39 HB2 0.00 -0.07 0.15 -0.04 2.88 2.92 2eopA17 ASN 39 HB3 0.00 -0.00 0.12 -0.04 2.79 2.87 2eopA17 ASN 39 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 2eopA17 ASN 39 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 2eopA17 PRO 40 HA 0.00 0.12 0.40 -0.51 4.44 4.46 2eopA17 PRO 40 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2eopA17 PRO 40 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2eopA17 PRO 40 HG2 0.00 -0.04 0.06 -0.04 2.03 2.01 2eopA17 PRO 40 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2eopA17 PRO 40 HD2 0.00 0.04 0.26 -0.04 3.68 3.93 2eopA17 PRO 40 HD3 0.00 0.22 0.22 -0.04 3.65 4.05 2eopA17 SER 41 H 0.00 0.12 0.08 -0.55 8.46 8.12 2eopA17 SER 41 HA 0.00 0.23 0.45 -0.75 4.49 4.42 2eopA17 SER 41 HB2 0.00 -0.06 0.18 -0.04 3.95 4.03 2eopA17 SER 41 HB3 0.00 0.05 0.22 -0.04 3.93 4.16 2eopA17 GLY 42 H 0.00 0.49 -0.64 -0.55 8.43 7.74 2eopA17 GLY 42 HA2 0.00 0.19 0.87 -0.51 4.01 4.56 2eopA17 GLY 42 HA3 0.00 -0.06 0.22 -0.51 4.01 3.67 2eopA17 PRO 43 HA 0.00 0.08 0.43 -0.51 4.44 4.45 2eopA17 PRO 43 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 2eopA17 PRO 43 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2eopA17 PRO 43 HG2 0.00 -0.03 0.16 -0.04 2.03 2.11 2eopA17 PRO 43 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2eopA17 PRO 43 HD2 0.00 0.06 0.13 -0.04 3.68 3.83 2eopA17 PRO 43 HD3 0.00 0.11 0.13 -0.04 3.65 3.85 2eopA17 SER 44 H 0.00 0.10 -0.01 -0.55 8.46 8.01 2eopA17 SER 44 HA 0.00 -0.02 0.45 -0.75 4.49 4.17 2eopA17 SER 44 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 2eopA17 SER 44 HB3 0.01 0.20 -0.00 -0.04 3.93 4.10 2eopA17 SER 45 H 0.01 0.01 0.15 -0.55 8.46 8.08 2eopA17 SER 45 HA 0.01 0.19 0.51 -0.75 4.49 4.44 2eopA17 SER 45 HB2 0.01 -0.15 0.17 -0.04 3.95 3.94 2eopA17 SER 45 HB3 0.01 0.08 -0.01 -0.04 3.93 3.97 2eopA17 GLY 46 H 0.01 -0.05 -0.01 -0.55 8.43 7.84 2eopA17 GLY 46 HA2 0.02 0.02 0.15 -0.51 4.01 3.69 2eopA17 GLY 46 HA3 0.01 0.20 0.25 -0.51 4.01 3.96