============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 13 1.000 -2.844 -5.569 -8.733 -99.200 -91.000 PHE 22 1.000 -2.472 1.161 -3.178 -99.200 -91.000 HIS 31 0.900 0.676 4.654 -2.098 -99.200 -91.000 HIS 35 0.900 5.424 5.542 -0.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eoqA12 GLY 1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.59 2eoqA12 GLY 1 HA3 -0.00 -0.11 0.20 -0.51 4.01 3.59 2eoqA12 SER 2 H -0.00 0.06 0.09 -0.55 8.46 8.06 2eoqA12 SER 2 HA -0.00 0.13 0.59 -0.75 4.49 4.45 2eoqA12 SER 2 HB2 -0.00 -0.06 0.20 -0.04 3.95 4.05 2eoqA12 SER 2 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 2eoqA12 SER 3 H -0.00 0.10 0.14 -0.55 8.46 8.15 2eoqA12 SER 3 HA -0.00 0.23 0.84 -0.75 4.49 4.81 2eoqA12 SER 3 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.91 2eoqA12 SER 3 HB3 -0.00 0.07 -0.08 -0.04 3.93 3.87 2eoqA12 GLY 4 H -0.00 0.05 0.06 -0.55 8.43 7.98 2eoqA12 GLY 4 HA2 -0.00 0.10 0.41 -0.51 4.01 4.01 2eoqA12 GLY 4 HA3 -0.00 0.13 0.33 -0.51 4.01 3.96 2eoqA12 SER 5 H -0.00 0.10 0.11 -0.55 8.46 8.12 2eoqA12 SER 5 HA -0.00 0.04 0.36 -0.75 4.49 4.13 2eoqA12 SER 5 HB2 -0.00 0.02 0.19 -0.04 3.95 4.11 2eoqA12 SER 5 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.86 2eoqA12 SER 6 H -0.00 -0.18 -0.33 -0.55 8.46 7.40 2eoqA12 SER 6 HA -0.00 0.23 0.66 -0.75 4.49 4.61 2eoqA12 SER 6 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 2eoqA12 SER 6 HB3 -0.00 0.08 -0.06 -0.04 3.93 3.91 2eoqA12 GLY 7 H -0.01 0.15 0.00 -0.55 8.43 8.04 2eoqA12 GLY 7 HA2 -0.01 0.11 0.60 -0.51 4.01 4.20 2eoqA12 GLY 7 HA3 -0.01 0.05 0.32 -0.51 4.01 3.86 2eoqA12 THR 8 H -0.01 0.24 0.12 -0.55 8.28 8.09 2eoqA12 THR 8 HA -0.01 0.16 0.80 -0.75 4.39 4.59 2eoqA12 THR 8 HB -0.01 0.03 -0.11 -0.04 4.32 4.19 2eoqA12 THR 8 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2eoqA12 GLY 9 H -0.01 0.09 0.07 -0.55 8.43 8.04 2eoqA12 GLY 9 HA2 -0.01 -0.04 0.43 -0.51 4.01 3.89 2eoqA12 GLY 9 HA3 -0.01 0.17 0.68 -0.51 4.01 4.34 2eoqA12 GLU 10 H -0.01 0.09 0.14 -0.55 8.60 8.27 2eoqA12 GLU 10 HA -0.01 0.20 0.83 -0.75 4.29 4.56 2eoqA12 GLU 10 HB2 -0.00 0.02 0.14 -0.04 2.09 2.20 2eoqA12 GLU 10 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.93 2eoqA12 GLU 10 HG2 -0.01 -0.11 0.04 -0.04 2.34 2.22 2eoqA12 GLU 10 HG3 -0.01 0.18 -0.20 -0.04 2.34 2.27 2eoqA12 LYS 11 H 0.01 0.12 0.15 -0.55 8.42 8.14 2eoqA12 LYS 11 HA 0.03 0.20 0.67 -0.75 4.32 4.47 2eoqA12 LYS 11 HB2 0.05 0.01 0.06 -0.04 1.87 1.95 2eoqA12 LYS 11 HB3 0.16 -0.03 -0.24 -0.04 1.79 1.64 2eoqA12 LYS 11 HG2 0.05 -0.24 -0.22 -0.04 1.46 1.01 2eoqA12 LYS 11 HG3 0.07 0.07 -0.02 -0.04 1.46 1.54 2eoqA12 LYS 11 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.56 2eoqA12 LYS 11 HD3 -0.02 0.00 -0.08 -0.04 1.68 1.54 2eoqA12 LYS 11 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.81 2eoqA12 LYS 11 HE3 0.01 0.03 -0.93 -0.04 2.99 2.07 2eoqA12 PRO 12 HA -0.17 0.10 0.39 -0.51 4.44 4.24 2eoqA12 PRO 12 HB2 -0.63 -0.01 0.14 -0.04 2.28 1.73 2eoqA12 PRO 12 HB3 -0.16 0.02 0.15 -0.04 2.02 2.00 2eoqA12 PRO 12 HG2 0.26 0.10 0.06 -0.04 2.03 2.40 2eoqA12 PRO 12 HG3 0.07 0.04 0.16 -0.04 2.03 2.26 2eoqA12 PRO 12 HD2 0.16 -0.02 0.20 -0.04 3.68 3.97 2eoqA12 PRO 12 HD3 0.03 0.17 0.24 -0.04 3.65 4.05 2eoqA12 PHE 13 H 0.13 -0.01 -0.88 -0.55 8.34 7.03 2eoqA12 PHE 13 HA 0.05 0.21 0.77 -0.75 4.62 4.90 2eoqA12 PHE 13 HB2 0.14 0.12 -0.04 -0.04 3.15 3.33 2eoqA12 PHE 13 HB3 0.09 -0.05 0.05 -0.04 3.06 3.11 2eoqA12 PHE 13 HD2 0.05 0.12 -0.11 -0.04 7.28 7.30 2eoqA12 PHE 13 HE2 0.02 0.11 0.05 -0.04 7.38 7.52 2eoqA12 PHE 13 HZ 0.02 0.02 0.05 -0.04 7.32 7.37 2eoqA12 LYS 14 H 0.26 0.24 0.15 -0.55 8.42 8.52 2eoqA12 LYS 14 HA 0.19 0.10 0.52 -0.75 4.32 4.37 2eoqA12 LYS 14 HB2 0.08 0.08 -0.20 -0.04 1.87 1.78 2eoqA12 LYS 14 HB3 0.08 -0.03 -0.08 -0.04 1.79 1.72 2eoqA12 LYS 14 HG2 0.09 0.03 -0.08 -0.04 1.46 1.46 2eoqA12 LYS 14 HG3 0.06 0.12 0.03 -0.04 1.46 1.63 2eoqA12 LYS 14 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 2eoqA12 LYS 14 HD3 0.04 0.00 -0.06 -0.04 1.68 1.62 2eoqA12 LYS 14 HE2 0.04 -0.06 0.00 -0.04 2.99 2.93 2eoqA12 LYS 14 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 2eoqA12 CYS 15 H 0.19 0.35 -0.35 -0.55 8.50 8.15 2eoqA12 CYS 15 HA 0.16 0.12 0.53 -0.75 4.58 4.64 2eoqA12 CYS 15 HB2 0.38 0.34 0.11 -0.04 2.97 3.77 2eoqA12 CYS 15 HB3 0.19 -0.41 0.10 -0.04 2.97 2.81 2eoqA12 ASP 16 H 0.03 -0.00 0.22 -0.55 8.40 8.10 2eoqA12 ASP 16 HA 0.02 0.31 0.89 -0.75 4.63 5.09 2eoqA12 ASP 16 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.69 2eoqA12 ASP 16 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 2eoqA12 ILE 17 H -0.13 -0.18 0.20 -0.55 8.25 7.60 2eoqA12 ILE 17 HA -0.13 0.27 0.72 -0.75 4.18 4.28 2eoqA12 ILE 17 HB -1.37 -0.09 0.12 -0.04 1.89 0.51 2eoqA12 ILE 17 HG12 -0.39 0.11 0.03 -0.04 1.49 1.21 2eoqA12 ILE 17 HG13 -0.22 0.04 -0.05 -0.04 1.21 0.93 2eoqA12 ILE 17 HG23 -0.21 0.04 -0.01 -0.04 0.93 0.70 2eoqA12 ILE 17 HD13 -0.28 -0.01 0.12 -0.04 0.88 0.67 2eoqA12 CYS 18 H 0.01 -0.15 0.10 -0.55 8.50 7.91 2eoqA12 CYS 18 HA 0.07 0.35 0.85 -0.75 4.58 5.10 2eoqA12 CYS 18 HB2 0.16 0.08 0.10 -0.04 2.97 3.27 2eoqA12 CYS 18 HB3 0.32 0.08 -0.05 -0.04 2.97 3.29 2eoqA12 GLY 19 H 0.08 -0.16 -0.28 -0.55 8.43 7.52 2eoqA12 GLY 19 HA2 0.07 0.28 0.09 -0.51 4.01 3.95 2eoqA12 GLY 19 HA3 0.05 0.20 0.36 -0.51 4.01 4.12 2eoqA12 LYS 20 H 0.19 -0.13 -0.40 -0.55 8.42 7.53 2eoqA12 LYS 20 HA -0.05 0.12 0.34 -0.75 4.32 3.98 2eoqA12 LYS 20 HB2 0.30 -0.15 0.05 -0.04 1.87 2.03 2eoqA12 LYS 20 HB3 -0.20 0.10 -0.11 -0.04 1.79 1.54 2eoqA12 LYS 20 HG2 0.06 0.04 -0.04 -0.04 1.46 1.48 2eoqA12 LYS 20 HG3 -0.03 0.01 -0.02 -0.04 1.46 1.38 2eoqA12 LYS 20 HD2 -0.29 0.01 0.00 -0.04 1.69 1.37 2eoqA12 LYS 20 HD3 -0.27 -0.02 0.07 -0.04 1.68 1.42 2eoqA12 LYS 20 HE2 -0.05 0.04 -0.02 -0.04 2.99 2.92 2eoqA12 LYS 20 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 2eoqA12 SER 21 H -0.23 0.14 0.22 -0.55 8.46 8.05 2eoqA12 SER 21 HA 0.15 0.15 0.70 -0.75 4.49 4.73 2eoqA12 SER 21 HB2 0.03 0.15 0.19 -0.04 3.95 4.29 2eoqA12 SER 21 HB3 -0.03 0.08 0.17 -0.04 3.93 4.11 2eoqA12 PHE 22 H 0.29 0.29 -0.12 -0.55 8.34 8.25 2eoqA12 PHE 22 HA 0.01 0.14 0.67 -0.75 4.62 4.68 2eoqA12 PHE 22 HB2 -0.05 -0.06 -0.10 -0.04 3.15 2.91 2eoqA12 PHE 22 HB3 -0.05 -0.00 -0.00 -0.04 3.06 2.96 2eoqA12 PHE 22 HD2 -0.02 -0.03 -0.34 -0.04 7.28 6.85 2eoqA12 PHE 22 HE2 -0.13 0.03 -0.22 -0.04 7.38 7.02 2eoqA12 PHE 22 HZ -1.20 -0.01 -0.11 -0.04 7.32 5.96 2eoqA12 CYS 23 H 0.09 0.23 0.09 -0.55 8.50 8.36 2eoqA12 CYS 23 HA 0.18 0.06 0.39 -0.75 4.58 4.46 2eoqA12 CYS 23 HB2 0.09 0.05 0.06 -0.04 2.97 3.13 2eoqA12 CYS 23 HB3 0.06 0.06 0.13 -0.04 2.97 3.17 2eoqA12 GLY 24 H 0.09 0.03 -0.51 -0.55 8.43 7.49 2eoqA12 GLY 24 HA2 -0.07 0.24 0.92 -0.51 4.01 4.58 2eoqA12 GLY 24 HA3 -0.05 0.04 0.23 -0.51 4.01 3.72 2eoqA12 ARG 25 H -1.18 0.30 0.11 -0.55 8.46 7.14 2eoqA12 ARG 25 HA -0.69 0.04 0.38 -0.75 4.34 3.32 2eoqA12 ARG 25 HB2 -1.17 0.11 0.14 -0.04 1.90 0.95 2eoqA12 ARG 25 HB3 -0.33 0.03 0.07 -0.04 1.80 1.52 2eoqA12 ARG 25 HG2 -0.10 0.08 -0.02 -0.04 1.67 1.59 2eoqA12 ARG 25 HG3 -0.22 -0.17 0.01 -0.04 1.67 1.25 2eoqA12 ARG 25 HD2 -0.17 -0.05 0.04 -0.04 3.22 3.00 2eoqA12 ARG 25 HD3 0.27 0.09 0.04 -0.04 3.22 3.57 2eoqA12 SER 26 H -0.22 0.13 -0.19 -0.55 8.46 7.63 2eoqA12 SER 26 HA -0.11 0.07 0.26 -0.75 4.49 3.96 2eoqA12 SER 26 HB2 -0.07 0.01 0.06 -0.04 3.95 3.91 2eoqA12 SER 26 HB3 -0.07 -0.00 -0.08 -0.04 3.93 3.73 2eoqA12 ARG 27 H -0.16 0.27 -0.90 -0.55 8.46 7.11 2eoqA12 ARG 27 HA -0.08 0.15 0.71 -0.75 4.34 4.36 2eoqA12 ARG 27 HB2 0.00 -0.04 0.03 -0.04 1.90 1.85 2eoqA12 ARG 27 HB3 0.06 -0.03 0.05 -0.04 1.80 1.84 2eoqA12 ARG 27 HG2 0.02 0.03 0.01 -0.04 1.67 1.70 2eoqA12 ARG 27 HG3 0.11 -0.01 -0.01 -0.04 1.67 1.72 2eoqA12 ARG 27 HD2 0.21 0.03 -0.05 -0.04 3.22 3.36 2eoqA12 ARG 27 HD3 0.14 -0.01 -0.27 -0.04 3.22 3.04 2eoqA12 LEU 28 H -0.37 0.25 0.11 -0.55 8.37 7.82 2eoqA12 LEU 28 HA -1.76 0.02 0.30 -0.75 4.35 2.16 2eoqA12 LEU 28 HB2 -0.52 0.00 -0.07 -0.04 1.64 1.01 2eoqA12 LEU 28 HB3 -0.35 -0.03 0.15 -0.04 1.64 1.38 2eoqA12 LEU 28 HG -0.14 0.03 -0.31 -0.04 1.64 1.17 2eoqA12 LEU 28 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 2eoqA12 LEU 28 HD23 0.14 0.05 -0.20 -0.04 0.89 0.84 2eoqA12 ASN 29 H -0.25 0.47 -0.06 -0.55 8.53 8.15 2eoqA12 ASN 29 HA -0.10 0.01 0.28 -0.75 4.76 4.20 2eoqA12 ASN 29 HB2 -0.13 0.09 -0.10 -0.04 2.88 2.70 2eoqA12 ASN 29 HB3 -0.08 0.05 -0.13 -0.04 2.79 2.59 2eoqA12 ASN 29 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.95 2eoqA12 ASN 29 HD22 -0.05 0.01 0.01 -0.04 7.74 7.67 2eoqA12 ARG 30 H -0.13 0.25 -0.47 -0.55 8.46 7.55 2eoqA12 ARG 30 HA -0.06 0.03 0.40 -0.75 4.34 3.96 2eoqA12 ARG 30 HB2 -0.06 0.12 0.12 -0.04 1.90 2.04 2eoqA12 ARG 30 HB3 -0.04 -0.04 0.07 -0.04 1.80 1.74 2eoqA12 ARG 30 HG2 -0.08 0.30 0.16 -0.04 1.67 2.00 2eoqA12 ARG 30 HG3 -0.04 -0.04 0.09 -0.04 1.67 1.64 2eoqA12 ARG 30 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 2eoqA12 ARG 30 HD3 -0.06 -0.13 -0.14 -0.04 3.22 2.85 2eoqA12 HIS 31 H -0.13 0.52 -0.05 -0.55 8.41 8.21 2eoqA12 HIS 31 HA -0.06 0.01 0.44 -0.75 4.63 4.27 2eoqA12 HIS 31 HB2 -0.16 -0.00 0.07 -0.04 3.26 3.13 2eoqA12 HIS 31 HB3 -0.53 0.13 0.21 -0.04 3.20 2.96 2eoqA12 HIS 31 HD2 0.18 -0.04 -0.13 -0.04 6.97 6.94 2eoqA12 HIS 31 HE1 0.02 0.05 -0.04 -0.04 7.75 7.74 2eoqA12 SER 32 H -0.06 0.66 -0.20 -0.55 8.46 8.32 2eoqA12 SER 32 HA 0.05 -0.09 0.37 -0.75 4.49 4.07 2eoqA12 SER 32 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.88 2eoqA12 SER 32 HB3 -0.03 0.27 0.06 -0.04 3.93 4.18 2eoqA12 MET 33 H -0.07 0.42 -0.85 -0.55 8.47 7.43 2eoqA12 MET 33 HA -0.03 0.09 0.63 -0.75 4.52 4.46 2eoqA12 MET 33 HB2 -0.04 0.14 0.10 -0.04 2.15 2.30 2eoqA12 MET 33 HB3 -0.03 -0.06 0.07 -0.04 2.03 1.97 2eoqA12 MET 33 HG2 -0.05 0.13 0.09 -0.04 2.63 2.77 2eoqA12 MET 33 HG3 -0.04 -0.07 0.08 -0.04 2.56 2.48 2eoqA12 MET 33 HE3 -0.03 0.04 -0.12 -0.04 2.10 1.96 2eoqA12 VAL 34 H -0.14 0.44 0.01 -0.55 8.24 8.00 2eoqA12 VAL 34 HA -0.08 0.07 0.44 -0.75 4.13 3.80 2eoqA12 VAL 34 HB -0.12 -0.02 0.12 -0.04 2.12 2.06 2eoqA12 VAL 34 HG13 -0.04 0.01 0.10 -0.04 0.97 0.99 2eoqA12 VAL 34 HG23 -0.46 -0.05 0.03 -0.04 0.95 0.42 2eoqA12 HIS 35 H -0.09 0.21 -0.53 -0.55 8.41 7.45 2eoqA12 HIS 35 HA -0.07 0.08 0.43 -0.75 4.63 4.33 2eoqA12 HIS 35 HB2 -0.10 0.19 0.04 -0.04 3.26 3.36 2eoqA12 HIS 35 HB3 -0.05 0.01 0.01 -0.04 3.20 3.13 2eoqA12 HIS 35 HD2 -0.37 0.05 -0.02 -0.04 6.97 6.59 2eoqA12 HIS 35 HE1 0.08 0.03 -0.08 -0.04 7.75 7.73 2eoqA12 THR 36 H 0.01 0.31 -0.45 -0.55 8.28 7.60 2eoqA12 THR 36 HA 0.02 0.19 0.81 -0.75 4.39 4.65 2eoqA12 THR 36 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 2eoqA12 THR 36 HG23 -0.01 0.03 0.06 -0.04 1.22 1.26 2eoqA12 ALA 37 H -0.02 0.32 -0.60 -0.55 8.40 7.56 2eoqA12 ALA 37 HA -0.01 0.13 0.68 -0.75 4.34 4.38 2eoqA12 ALA 37 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 2eoqA12 GLU 38 H -0.00 0.22 -0.81 -0.55 8.60 7.46 2eoqA12 GLU 38 HA -0.01 0.17 0.90 -0.75 4.29 4.60 2eoqA12 GLU 38 HB2 0.00 0.00 0.03 -0.04 2.09 2.09 2eoqA12 GLU 38 HB3 0.00 0.03 0.07 -0.04 1.99 2.06 2eoqA12 GLU 38 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 2eoqA12 GLU 38 HG3 -0.01 0.00 -0.30 -0.04 2.34 1.99 2eoqA12 LYS 39 H -0.00 0.14 -0.10 -0.55 8.42 7.90 2eoqA12 LYS 39 HA -0.00 0.11 0.34 -0.75 4.32 4.01 2eoqA12 LYS 39 HB2 -0.00 -0.00 0.09 -0.04 1.87 1.91 2eoqA12 LYS 39 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.80 2eoqA12 LYS 39 HG2 -0.00 0.05 0.05 -0.04 1.46 1.51 2eoqA12 LYS 39 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2eoqA12 LYS 39 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2eoqA12 LYS 39 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 2eoqA12 LYS 39 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 2eoqA12 LYS 39 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 2eoqA12 PRO 40 HA 0.00 0.13 0.38 -0.51 4.44 4.45 2eoqA12 PRO 40 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 2eoqA12 PRO 40 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2eoqA12 PRO 40 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 2eoqA12 PRO 40 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2eoqA12 PRO 40 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 2eoqA12 PRO 40 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 2eoqA12 SER 41 H -0.00 -0.05 -0.83 -0.55 8.46 7.03 2eoqA12 SER 41 HA -0.00 -0.01 0.28 -0.75 4.49 4.01 2eoqA12 SER 41 HB2 -0.00 0.04 0.00 -0.04 3.95 3.95 2eoqA12 SER 41 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.88 2eoqA12 GLY 42 H -0.00 0.12 -0.34 -0.55 8.43 7.66 2eoqA12 GLY 42 HA2 0.00 0.05 0.27 -0.51 4.01 3.83 2eoqA12 GLY 42 HA3 0.00 0.16 0.69 -0.51 4.01 4.35 2eoqA12 PRO 43 HA 0.00 0.03 0.47 -0.51 4.44 4.42 2eoqA12 PRO 43 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 2eoqA12 PRO 43 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2eoqA12 PRO 43 HG2 0.00 0.06 0.16 -0.04 2.03 2.20 2eoqA12 PRO 43 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2eoqA12 PRO 43 HD2 0.00 0.14 0.22 -0.04 3.68 4.00 2eoqA12 PRO 43 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 2eoqA12 SER 44 H 0.00 0.15 0.13 -0.55 8.46 8.19 2eoqA12 SER 44 HA 0.00 0.21 0.64 -0.75 4.49 4.59 2eoqA12 SER 44 HB2 -0.00 0.07 0.07 -0.04 3.95 4.05 2eoqA12 SER 44 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 2eoqA12 SER 45 H 0.00 0.31 -0.66 -0.55 8.46 7.56 2eoqA12 SER 45 HA 0.00 0.13 0.93 -0.75 4.49 4.80 2eoqA12 SER 45 HB2 0.00 -0.00 -0.07 -0.04 3.95 3.83 2eoqA12 SER 45 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2eoqA12 GLY 46 H 0.00 0.16 -0.01 -0.55 8.43 8.04 2eoqA12 GLY 46 HA2 0.00 0.08 0.10 -0.51 4.01 3.69 2eoqA12 GLY 46 HA3 0.00 0.03 0.17 -0.51 4.01 3.71