============================================================================= 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 -3.452 -5.904 3.709 -99.200 -91.000 PHE 22 1.000 -0.952 -0.546 -4.040 -99.200 -91.000 PHE 26 1.000 4.521 -9.166 -0.909 -99.200 -91.000 HIS 27 0.900 3.265 -6.591 -4.898 -99.200 -91.000 HIS 31 0.900 1.658 3.295 -3.731 -99.200 -91.000 HIS 35 0.900 2.252 8.049 -1.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eoxA12 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.62 2eoxA12 GLY 1 HA3 -0.00 -0.10 0.23 -0.51 4.01 3.63 2eoxA12 SER 2 H -0.00 0.11 0.12 -0.55 8.46 8.13 2eoxA12 SER 2 HA -0.00 0.22 0.92 -0.75 4.49 4.87 2eoxA12 SER 2 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2eoxA12 SER 2 HB3 -0.00 0.00 0.00 -0.04 3.93 3.89 2eoxA12 SER 3 H -0.00 0.20 0.13 -0.55 8.46 8.23 2eoxA12 SER 3 HA -0.01 0.16 0.93 -0.75 4.49 4.81 2eoxA12 SER 3 HB2 -0.01 0.03 -0.12 -0.04 3.95 3.82 2eoxA12 SER 3 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2eoxA12 GLY 4 H -0.01 0.19 0.03 -0.55 8.43 8.10 2eoxA12 GLY 4 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.87 2eoxA12 GLY 4 HA3 -0.01 0.12 0.49 -0.51 4.01 4.10 2eoxA12 SER 5 H -0.01 0.19 0.16 -0.55 8.46 8.25 2eoxA12 SER 5 HA -0.01 0.19 0.93 -0.75 4.49 4.84 2eoxA12 SER 5 HB2 -0.01 -0.06 -0.10 -0.04 3.95 3.74 2eoxA12 SER 5 HB3 -0.01 0.10 -0.06 -0.04 3.93 3.91 2eoxA12 SER 6 H -0.01 0.14 0.17 -0.55 8.46 8.21 2eoxA12 SER 6 HA -0.01 0.07 0.77 -0.75 4.49 4.57 2eoxA12 SER 6 HB2 -0.01 0.01 0.19 -0.04 3.95 4.10 2eoxA12 SER 6 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.91 2eoxA12 GLY 7 H -0.00 0.10 0.17 -0.55 8.43 8.15 2eoxA12 GLY 7 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 2eoxA12 GLY 7 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 2eoxA12 THR 8 H -0.01 0.12 0.08 -0.55 8.28 7.92 2eoxA12 THR 8 HA -0.01 0.23 0.72 -0.75 4.39 4.58 2eoxA12 THR 8 HB -0.01 -0.01 0.14 -0.04 4.32 4.41 2eoxA12 THR 8 HG23 -0.01 0.01 0.09 -0.04 1.22 1.27 2eoxA12 ASP 9 H -0.01 0.30 -0.48 -0.55 8.40 7.66 2eoxA12 ASP 9 HA -0.02 0.16 0.91 -0.75 4.63 4.93 2eoxA12 ASP 9 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.71 2eoxA12 ASP 9 HB3 -0.01 0.01 -0.04 -0.04 2.70 2.62 2eoxA12 SER 10 H -0.03 0.26 0.09 -0.55 8.46 8.23 2eoxA12 SER 10 HA -0.04 0.08 0.67 -0.75 4.49 4.45 2eoxA12 SER 10 HB2 -0.03 0.10 -0.23 -0.04 3.95 3.75 2eoxA12 SER 10 HB3 -0.04 -0.02 -0.06 -0.04 3.93 3.77 2eoxA12 LYS 11 H -0.08 0.16 0.15 -0.55 8.42 8.11 2eoxA12 LYS 11 HA -0.15 0.19 0.91 -0.75 4.32 4.52 2eoxA12 LYS 11 HB2 -0.32 -0.00 -0.01 -0.04 1.87 1.49 2eoxA12 LYS 11 HB3 -0.09 0.01 0.01 -0.04 1.79 1.68 2eoxA12 LYS 11 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.41 2eoxA12 LYS 11 HG3 -0.11 0.03 0.08 -0.04 1.46 1.42 2eoxA12 LYS 11 HD2 0.01 0.01 0.00 -0.04 1.69 1.66 2eoxA12 LYS 11 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.61 2eoxA12 LYS 11 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2eoxA12 LYS 11 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2eoxA12 SER 12 H -0.38 0.22 0.13 -0.55 8.46 7.88 2eoxA12 SER 12 HA -0.33 0.11 0.57 -0.75 4.49 4.08 2eoxA12 SER 12 HB2 -0.10 0.03 0.00 -0.04 3.95 3.84 2eoxA12 SER 12 HB3 -0.12 0.11 -0.32 -0.04 3.93 3.55 2eoxA12 TYR 13 H -0.13 0.35 0.17 -0.55 8.29 8.13 2eoxA12 TYR 13 HA 0.03 0.18 1.00 -0.75 4.56 5.02 2eoxA12 TYR 13 HB2 0.05 0.01 0.07 -0.04 3.06 3.15 2eoxA12 TYR 13 HB3 0.03 -0.00 0.03 -0.04 2.98 3.00 2eoxA12 TYR 13 HD2 -0.01 0.09 -0.17 -0.04 7.15 7.02 2eoxA12 TYR 13 HE2 -0.03 0.02 -0.11 -0.04 6.85 6.70 2eoxA12 ASN 14 H 0.14 0.26 0.17 -0.55 8.53 8.56 2eoxA12 ASN 14 HA 0.15 0.17 1.14 -0.75 4.76 5.47 2eoxA12 ASN 14 HB2 0.04 0.01 -0.03 -0.04 2.88 2.85 2eoxA12 ASN 14 HB3 0.02 0.06 -0.24 -0.04 2.79 2.58 2eoxA12 ASN 14 HD21 -0.02 0.04 -0.15 -0.04 7.03 6.86 2eoxA12 ASN 14 HD22 -0.03 0.02 -0.14 -0.04 7.74 7.55 2eoxA12 CYS 15 H 0.21 0.66 0.35 -0.55 8.50 9.18 2eoxA12 CYS 15 HA 0.17 0.07 0.57 -0.75 4.58 4.64 2eoxA12 CYS 15 HB2 0.36 0.09 0.17 -0.04 2.97 3.54 2eoxA12 CYS 15 HB3 0.28 -0.14 0.22 -0.04 2.97 3.30 2eoxA12 ASN 16 H 0.10 0.13 0.26 -0.55 8.53 8.48 2eoxA12 ASN 16 HA 0.04 0.22 0.66 -0.75 4.76 4.93 2eoxA12 ASN 16 HB2 0.04 0.06 0.07 -0.04 2.88 3.00 2eoxA12 ASN 16 HB3 0.04 -0.03 0.10 -0.04 2.79 2.86 2eoxA12 ASN 16 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 2eoxA12 ASN 16 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2eoxA12 GLU 17 H 0.06 -0.04 0.07 -0.55 8.60 8.15 2eoxA12 GLU 17 HA -0.09 0.11 0.35 -0.75 4.29 3.91 2eoxA12 GLU 17 HB2 -0.08 -0.15 0.11 -0.04 2.09 1.94 2eoxA12 GLU 17 HB3 -0.75 0.10 -0.03 -0.04 1.99 1.27 2eoxA12 GLU 17 HG2 -0.02 0.12 0.05 -0.04 2.34 2.45 2eoxA12 GLU 17 HG3 -0.05 0.04 0.07 -0.04 2.34 2.35 2eoxA12 CYS 18 H 0.07 -0.19 -0.37 -0.55 8.50 7.47 2eoxA12 CYS 18 HA -0.02 0.28 0.87 -0.75 4.58 4.95 2eoxA12 CYS 18 HB2 0.13 0.06 -0.10 -0.04 2.97 3.03 2eoxA12 CYS 18 HB3 0.15 0.03 -0.12 -0.04 2.97 2.99 2eoxA12 GLY 19 H 0.11 -0.20 -0.13 -0.55 8.43 7.67 2eoxA12 GLY 19 HA2 0.03 0.22 0.35 -0.51 4.01 4.09 2eoxA12 GLY 19 HA3 0.02 0.23 0.92 -0.51 4.01 4.67 2eoxA12 LYS 20 H 0.05 0.17 0.24 -0.55 8.42 8.32 2eoxA12 LYS 20 HA -0.15 0.23 0.90 -0.75 4.32 4.55 2eoxA12 LYS 20 HB2 -0.10 -0.13 0.02 -0.04 1.87 1.63 2eoxA12 LYS 20 HB3 -0.70 0.04 -0.09 -0.04 1.79 1.00 2eoxA12 LYS 20 HG2 -0.15 0.07 0.03 -0.04 1.46 1.37 2eoxA12 LYS 20 HG3 -0.01 0.03 -0.33 -0.04 1.46 1.11 2eoxA12 LYS 20 HD2 -0.22 -0.02 -0.06 -0.04 1.69 1.34 2eoxA12 LYS 20 HD3 -0.04 0.04 -0.05 -0.04 1.68 1.59 2eoxA12 LYS 20 HE2 0.23 -0.10 -0.10 -0.04 2.99 2.97 2eoxA12 LYS 20 HE3 0.26 0.01 -0.07 -0.04 2.99 3.15 2eoxA12 ALA 21 H -0.26 0.22 0.15 -0.55 8.40 7.96 2eoxA12 ALA 21 HA -0.07 0.11 0.96 -0.75 4.34 4.58 2eoxA12 ALA 21 HB3 -0.09 0.03 0.03 -0.04 1.41 1.33 2eoxA12 PHE 22 H 0.13 0.78 0.48 -0.55 8.34 9.18 2eoxA12 PHE 22 HA -0.01 0.18 0.96 -0.75 4.62 4.99 2eoxA12 PHE 22 HB2 0.03 0.09 0.06 -0.04 3.15 3.29 2eoxA12 PHE 22 HB3 0.02 -0.21 0.07 -0.04 3.06 2.91 2eoxA12 PHE 22 HD2 -0.05 -0.02 -0.05 -0.04 7.28 7.13 2eoxA12 PHE 22 HE2 -0.32 -0.02 -0.05 -0.04 7.38 6.96 2eoxA12 PHE 22 HZ -0.94 0.03 -0.08 -0.04 7.32 6.29 2eoxA12 THR 23 H 0.20 0.06 0.21 -0.55 8.28 8.20 2eoxA12 THR 23 HA 0.05 0.23 0.84 -0.75 4.39 4.76 2eoxA12 THR 23 HB 0.04 0.02 0.05 -0.04 4.32 4.39 2eoxA12 THR 23 HG23 0.02 0.03 -0.02 -0.04 1.22 1.21 2eoxA12 ARG 24 H 0.11 -0.05 0.13 -0.55 8.46 8.10 2eoxA12 ARG 24 HA -0.27 0.27 0.75 -0.75 4.34 4.33 2eoxA12 ARG 24 HB2 -0.26 0.02 0.15 -0.04 1.90 1.76 2eoxA12 ARG 24 HB3 -1.49 -0.29 0.13 -0.04 1.80 0.11 2eoxA12 ARG 24 HG2 -0.68 0.06 0.05 -0.04 1.67 1.07 2eoxA12 ARG 24 HG3 -0.56 0.05 0.09 -0.04 1.67 1.21 2eoxA12 ARG 24 HD2 -0.05 0.12 -0.22 -0.04 3.22 3.03 2eoxA12 ARG 24 HD3 0.10 -0.10 -0.01 -0.04 3.22 3.16 2eoxA12 ILE 25 H -0.76 0.17 0.21 -0.55 8.25 7.31 2eoxA12 ILE 25 HA -0.49 0.24 0.74 -0.75 4.18 3.91 2eoxA12 ILE 25 HB -0.33 0.09 0.05 -0.04 1.89 1.66 2eoxA12 ILE 25 HG12 -0.20 0.06 -0.02 -0.04 1.49 1.29 2eoxA12 ILE 25 HG13 -0.25 -0.04 -0.11 -0.04 1.21 0.77 2eoxA12 ILE 25 HG23 -0.11 0.01 0.06 -0.04 0.93 0.85 2eoxA12 ILE 25 HD13 -0.86 0.01 0.03 -0.04 0.88 0.02 2eoxA12 PHE 26 H -1.34 0.05 0.12 -0.55 8.34 6.63 2eoxA12 PHE 26 HA -0.11 0.21 0.65 -0.75 4.62 4.62 2eoxA12 PHE 26 HB2 -0.08 0.08 0.00 -0.04 3.15 3.12 2eoxA12 PHE 26 HB3 -0.09 0.09 0.08 -0.04 3.06 3.10 2eoxA12 PHE 26 HD2 -0.21 0.06 -0.04 -0.04 7.28 7.05 2eoxA12 PHE 26 HE2 -0.36 0.07 0.04 -0.04 7.38 7.09 2eoxA12 PHE 26 HZ -0.15 0.08 0.04 -0.04 7.32 7.25 2eoxA12 HIS 27 H -0.54 -0.03 -0.23 -0.55 8.41 7.07 2eoxA12 HIS 27 HA -0.03 0.18 0.39 -0.75 4.63 4.42 2eoxA12 HIS 27 HB2 -0.20 -0.10 0.02 -0.04 3.26 2.94 2eoxA12 HIS 27 HB3 -0.15 0.10 -0.04 -0.04 3.20 3.08 2eoxA12 HIS 27 HD2 0.22 0.05 -0.09 -0.04 6.97 7.10 2eoxA12 HIS 27 HE1 0.14 0.06 0.01 -0.04 7.75 7.92 2eoxA12 LEU 28 H -0.24 0.10 -0.50 -0.55 8.37 7.19 2eoxA12 LEU 28 HA -0.97 0.11 0.43 -0.75 4.35 3.17 2eoxA12 LEU 28 HB2 -0.10 0.05 -0.02 -0.04 1.64 1.53 2eoxA12 LEU 28 HB3 -0.16 0.09 0.03 -0.04 1.64 1.55 2eoxA12 LEU 28 HG -0.04 0.04 -0.40 -0.04 1.64 1.20 2eoxA12 LEU 28 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.92 2eoxA12 LEU 28 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 2eoxA12 THR 29 H -0.12 0.21 -0.27 -0.55 8.28 7.55 2eoxA12 THR 29 HA -0.03 0.07 0.42 -0.75 4.39 4.09 2eoxA12 THR 29 HB -0.02 0.03 0.13 -0.04 4.32 4.42 2eoxA12 THR 29 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 2eoxA12 ARG 30 H -0.01 0.46 -0.18 -0.55 8.46 8.17 2eoxA12 ARG 30 HA -0.02 0.07 0.38 -0.75 4.34 4.03 2eoxA12 ARG 30 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 2eoxA12 ARG 30 HB3 0.06 0.08 0.13 -0.04 1.80 2.02 2eoxA12 ARG 30 HG2 0.05 0.03 0.04 -0.04 1.67 1.74 2eoxA12 ARG 30 HG3 0.01 0.02 -0.39 -0.04 1.67 1.26 2eoxA12 ARG 30 HD2 0.14 -0.03 -0.05 -0.04 3.22 3.25 2eoxA12 ARG 30 HD3 0.14 -0.06 -0.04 -0.04 3.22 3.22 2eoxA12 HIS 31 H -0.05 0.07 -1.02 -0.55 8.41 6.87 2eoxA12 HIS 31 HA -0.12 0.11 0.62 -0.75 4.63 4.48 2eoxA12 HIS 31 HB2 -0.32 0.02 0.08 -0.04 3.26 3.01 2eoxA12 HIS 31 HB3 -0.44 0.09 0.25 -0.04 3.20 3.06 2eoxA12 HIS 31 HD2 0.07 -0.03 0.02 -0.04 6.97 6.98 2eoxA12 HIS 31 HE1 0.18 0.03 -0.10 -0.04 7.75 7.82 2eoxA12 GLN 32 H 0.06 0.53 0.12 -0.55 8.47 8.64 2eoxA12 GLN 32 HA -0.21 -0.06 0.32 -0.75 4.36 3.65 2eoxA12 GLN 32 HB2 0.02 0.13 0.09 -0.04 2.15 2.35 2eoxA12 GLN 32 HB3 0.12 0.01 0.08 -0.04 2.02 2.19 2eoxA12 GLN 32 HG2 0.25 -0.17 0.12 -0.04 2.40 2.56 2eoxA12 GLN 32 HG3 0.20 0.18 0.18 -0.04 2.39 2.91 2eoxA12 GLN 32 HE21 0.13 -0.14 0.03 -0.04 6.97 6.95 2eoxA12 GLN 32 HE22 0.06 0.03 -0.01 -0.04 7.69 7.73 2eoxA12 LYS 33 H -0.14 0.10 -1.07 -0.55 8.42 6.76 2eoxA12 LYS 33 HA -0.06 0.03 0.28 -0.75 4.32 3.81 2eoxA12 LYS 33 HB2 -0.10 0.20 -0.01 -0.04 1.87 1.91 2eoxA12 LYS 33 HB3 -0.07 -0.04 -0.07 -0.04 1.79 1.58 2eoxA12 LYS 33 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.34 2eoxA12 LYS 33 HG3 -0.05 0.07 -0.00 -0.04 1.46 1.44 2eoxA12 LYS 33 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 2eoxA12 LYS 33 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2eoxA12 LYS 33 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2eoxA12 LYS 33 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2eoxA12 ILE 34 H -0.31 0.60 -0.07 -0.55 8.25 7.93 2eoxA12 ILE 34 HA -0.13 -0.04 0.29 -0.75 4.18 3.55 2eoxA12 ILE 34 HB -0.17 -0.06 0.05 -0.04 1.89 1.68 2eoxA12 ILE 34 HG12 -1.01 0.16 -0.13 -0.04 1.49 0.47 2eoxA12 ILE 34 HG13 -1.03 0.07 -0.33 -0.04 1.21 -0.12 2eoxA12 ILE 34 HG23 -0.18 0.03 0.10 -0.04 0.93 0.84 2eoxA12 ILE 34 HD13 -0.19 -0.03 -0.12 -0.04 0.88 0.50 2eoxA12 HIS 35 H -0.39 0.49 -0.88 -0.55 8.41 7.09 2eoxA12 HIS 35 HA -0.04 -0.03 0.51 -0.75 4.63 4.32 2eoxA12 HIS 35 HB2 -0.04 0.14 0.23 -0.04 3.26 3.55 2eoxA12 HIS 35 HB3 -0.02 -0.06 -0.00 -0.04 3.20 3.08 2eoxA12 HIS 35 HD2 -0.03 0.07 -0.20 -0.04 6.97 6.76 2eoxA12 HIS 35 HE1 0.25 -0.18 -0.07 -0.04 7.75 7.70 2eoxA12 THR 36 H 0.05 0.18 0.17 -0.55 8.28 8.13 2eoxA12 THR 36 HA 0.02 0.21 0.95 -0.75 4.39 4.82 2eoxA12 THR 36 HB 0.00 -0.05 0.00 -0.04 4.32 4.24 2eoxA12 THR 36 HG23 -0.01 0.06 -0.18 -0.04 1.22 1.04 2eoxA12 ARG 37 H 0.02 0.14 0.13 -0.55 8.46 8.20 2eoxA12 ARG 37 HA 0.01 0.16 0.89 -0.75 4.34 4.65 2eoxA12 ARG 37 HB2 0.01 -0.03 0.05 -0.04 1.90 1.88 2eoxA12 ARG 37 HB3 0.01 0.01 0.14 -0.04 1.80 1.92 2eoxA12 ARG 37 HG2 0.01 0.07 -0.25 -0.04 1.67 1.46 2eoxA12 ARG 37 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 2eoxA12 ARG 37 HD2 0.00 -0.07 -0.06 -0.04 3.22 3.06 2eoxA12 ARG 37 HD3 0.01 -0.02 -0.18 -0.04 3.22 2.99 2eoxA12 LYS 38 H 0.01 0.26 0.10 -0.55 8.42 8.24 2eoxA12 LYS 38 HA 0.01 0.05 0.32 -0.75 4.32 3.95 2eoxA12 LYS 38 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 2eoxA12 LYS 38 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 2eoxA12 LYS 38 HG2 0.00 -0.07 0.11 -0.04 1.46 1.46 2eoxA12 LYS 38 HG3 0.00 0.00 -0.13 -0.04 1.46 1.29 2eoxA12 LYS 38 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 2eoxA12 LYS 38 HD3 0.00 0.03 0.05 -0.04 1.68 1.73 2eoxA12 LYS 38 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2eoxA12 LYS 38 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2eoxA12 SER 39 H 0.01 0.11 -0.39 -0.55 8.46 7.63 2eoxA12 SER 39 HA 0.01 0.10 0.36 -0.75 4.49 4.20 2eoxA12 SER 39 HB2 0.00 0.22 -0.18 -0.04 3.95 3.96 2eoxA12 SER 39 HB3 0.00 -0.05 -0.15 -0.04 3.93 3.69 2eoxA12 GLY 40 H 0.01 0.09 0.05 -0.55 8.43 8.03 2eoxA12 GLY 40 HA2 0.00 0.02 0.35 -0.51 4.01 3.88 2eoxA12 GLY 40 HA3 0.00 0.22 0.86 -0.51 4.01 4.59 2eoxA12 PRO 41 HA 0.00 -0.01 0.47 -0.51 4.44 4.39 2eoxA12 PRO 41 HB2 0.00 0.14 -0.03 -0.04 2.28 2.36 2eoxA12 PRO 41 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2eoxA12 PRO 41 HG2 0.00 0.07 0.07 -0.04 2.03 2.14 2eoxA12 PRO 41 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2eoxA12 PRO 41 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2eoxA12 PRO 41 HD3 0.00 0.09 0.16 -0.04 3.65 3.86 2eoxA12 SER 42 H 0.00 0.07 0.17 -0.55 8.46 8.15 2eoxA12 SER 42 HA 0.00 0.07 0.34 -0.75 4.49 4.15 2eoxA12 SER 42 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 2eoxA12 SER 42 HB3 0.00 -0.09 0.08 -0.04 3.93 3.88 2eoxA12 SER 43 H 0.00 0.12 0.15 -0.55 8.46 8.18 2eoxA12 SER 43 HA 0.00 0.12 0.35 -0.75 4.49 4.20 2eoxA12 SER 43 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 2eoxA12 SER 43 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 2eoxA12 GLY 44 H 0.00 -0.11 -0.69 -0.55 8.43 7.09 2eoxA12 GLY 44 HA2 0.00 0.13 0.08 -0.51 4.01 3.71 2eoxA12 GLY 44 HA3 0.00 0.13 0.31 -0.51 4.01 3.94