============================================================================= 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. HIS 11 0.900 -3.565 -4.518 -7.017 -99.200 -91.000 PHE 20 1.000 -0.788 -2.210 1.888 -99.200 -91.000 PHE 22 1.000 -7.232 -10.116 2.351 -99.200 -91.000 HIS 23 0.900 -6.173 -2.823 -5.551 -99.200 -91.000 HIS 29 0.900 -0.056 2.208 3.575 -99.200 -91.000 HIS 33 0.900 2.057 6.864 2.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eoiA2 GLY 1 HA2 -0.01 -0.08 0.20 -0.51 4.01 3.60 2eoiA2 GLY 1 HA3 -0.01 -0.03 0.12 -0.51 4.01 3.59 2eoiA2 SER 2 H -0.01 0.13 0.00 -0.55 8.46 8.03 2eoiA2 SER 2 HA -0.01 0.21 0.91 -0.75 4.49 4.85 2eoiA2 SER 2 HB2 -0.02 0.00 0.03 -0.04 3.95 3.93 2eoiA2 SER 2 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.89 2eoiA2 SER 3 H -0.01 0.27 -0.03 -0.55 8.46 8.14 2eoiA2 SER 3 HA -0.01 0.11 0.74 -0.75 4.49 4.57 2eoiA2 SER 3 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 2eoiA2 SER 3 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 2eoiA2 GLY 4 H -0.01 0.19 0.13 -0.55 8.43 8.19 2eoiA2 GLY 4 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2eoiA2 GLY 4 HA3 -0.01 0.14 0.47 -0.51 4.01 4.11 2eoiA2 SER 5 H -0.01 0.23 0.08 -0.55 8.46 8.22 2eoiA2 SER 5 HA -0.02 0.14 0.83 -0.75 4.49 4.69 2eoiA2 SER 5 HB2 -0.02 -0.01 -0.06 -0.04 3.95 3.82 2eoiA2 SER 5 HB3 -0.01 0.05 -0.14 -0.04 3.93 3.79 2eoiA2 SER 6 H -0.02 0.11 0.04 -0.55 8.46 8.04 2eoiA2 SER 6 HA -0.02 0.24 0.95 -0.75 4.49 4.91 2eoiA2 SER 6 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.92 2eoiA2 SER 6 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 2eoiA2 GLY 7 H -0.03 0.08 0.03 -0.55 8.43 7.97 2eoiA2 GLY 7 HA2 -0.02 0.21 0.95 -0.51 4.01 4.64 2eoiA2 GLY 7 HA3 -0.04 0.11 0.31 -0.51 4.01 3.89 2eoiA2 GLU 8 H -0.02 0.24 -0.04 -0.55 8.60 8.24 2eoiA2 GLU 8 HA -0.02 0.06 0.31 -0.75 4.29 3.89 2eoiA2 GLU 8 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.09 2eoiA2 GLU 8 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 2eoiA2 GLU 8 HG2 -0.02 0.03 0.02 -0.04 2.34 2.34 2eoiA2 GLU 8 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 2eoiA2 LYS 9 H -0.02 -0.04 -0.75 -0.55 8.42 7.05 2eoiA2 LYS 9 HA -0.04 0.19 0.90 -0.75 4.32 4.61 2eoiA2 LYS 9 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.87 2eoiA2 LYS 9 HB3 -0.03 0.00 0.02 -0.04 1.79 1.74 2eoiA2 LYS 9 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.37 2eoiA2 LYS 9 HG3 -0.03 0.08 -0.06 -0.04 1.46 1.41 2eoiA2 LYS 9 HD2 -0.02 0.05 -0.12 -0.04 1.69 1.56 2eoiA2 LYS 9 HD3 -0.02 -0.22 -0.38 -0.04 1.68 1.02 2eoiA2 LYS 9 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2eoiA2 LYS 9 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 2eoiA2 LEU 10 H -0.05 0.30 0.05 -0.55 8.37 8.13 2eoiA2 LEU 10 HA 0.02 0.09 0.89 -0.75 4.35 4.59 2eoiA2 LEU 10 HB2 -0.02 -0.00 0.04 -0.04 1.64 1.62 2eoiA2 LEU 10 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 2eoiA2 LEU 10 HG -0.03 0.10 -0.45 -0.04 1.64 1.22 2eoiA2 LEU 10 HD13 -0.04 -0.07 -0.04 -0.04 0.93 0.74 2eoiA2 LEU 10 HD23 -0.05 -0.00 0.08 -0.04 0.89 0.88 2eoiA2 HIS 11 H 0.16 0.10 0.13 -0.55 8.41 8.26 2eoiA2 HIS 11 HA -0.02 0.09 0.41 -0.75 4.63 4.36 2eoiA2 HIS 11 HB2 -0.13 -0.04 0.10 -0.04 3.26 3.15 2eoiA2 HIS 11 HB3 -0.26 0.04 0.10 -0.04 3.20 3.03 2eoiA2 HIS 11 HD2 -0.10 0.05 0.06 -0.04 6.97 6.94 2eoiA2 HIS 11 HE1 0.23 0.01 0.00 -0.04 7.75 7.95 2eoiA2 GLU 12 H 0.08 0.21 0.21 -0.55 8.60 8.56 2eoiA2 GLU 12 HA 0.22 0.25 0.64 -0.75 4.29 4.64 2eoiA2 GLU 12 HB2 0.06 -0.04 -0.39 -0.04 2.09 1.68 2eoiA2 GLU 12 HB3 0.04 0.09 -0.37 -0.04 1.99 1.71 2eoiA2 GLU 12 HG2 0.04 0.28 -0.34 -0.04 2.34 2.28 2eoiA2 GLU 12 HG3 0.02 0.02 -0.12 -0.04 2.34 2.22 2eoiA2 CYS 13 H 0.18 0.38 0.10 -0.55 8.50 8.61 2eoiA2 CYS 13 HA 0.07 0.16 0.57 -0.75 4.58 4.62 2eoiA2 CYS 13 HB2 0.26 0.21 0.16 -0.04 2.97 3.56 2eoiA2 CYS 13 HB3 0.17 -0.35 0.13 -0.04 2.97 2.89 2eoiA2 SER 14 H 0.07 0.06 0.24 -0.55 8.46 8.28 2eoiA2 SER 14 HA 0.02 0.29 0.88 -0.75 4.49 4.93 2eoiA2 SER 14 HB2 0.03 0.02 0.02 -0.04 3.95 3.98 2eoiA2 SER 14 HB3 0.01 0.01 0.06 -0.04 3.93 3.96 2eoiA2 GLU 15 H -0.02 -0.14 0.18 -0.55 8.60 8.07 2eoiA2 GLU 15 HA -0.11 0.25 0.70 -0.75 4.29 4.37 2eoiA2 GLU 15 HB2 -0.83 -0.11 0.17 -0.04 2.09 1.28 2eoiA2 GLU 15 HB3 -0.58 0.12 0.00 -0.04 1.99 1.49 2eoiA2 GLU 15 HG2 -0.28 0.09 0.03 -0.04 2.34 2.14 2eoiA2 GLU 15 HG3 -0.15 0.07 0.01 -0.04 2.34 2.23 2eoiA2 CYS 16 H 0.03 -0.12 0.06 -0.55 8.50 7.93 2eoiA2 CYS 16 HA 0.03 0.31 0.75 -0.75 4.58 4.91 2eoiA2 CYS 16 HB2 0.14 0.06 0.04 -0.04 2.97 3.16 2eoiA2 CYS 16 HB3 0.25 0.11 -0.01 -0.04 2.97 3.28 2eoiA2 ARG 17 H 0.06 -0.20 -0.40 -0.55 8.46 7.37 2eoiA2 ARG 17 HA 0.05 0.34 0.11 -0.75 4.34 4.09 2eoiA2 ARG 17 HB2 0.01 0.24 -0.11 -0.04 1.90 2.01 2eoiA2 ARG 17 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 2eoiA2 ARG 17 HG2 0.01 -0.04 -0.58 -0.04 1.67 1.03 2eoiA2 ARG 17 HG3 0.01 0.00 -0.18 -0.04 1.67 1.46 2eoiA2 ARG 17 HD2 0.02 0.24 0.01 -0.04 3.22 3.45 2eoiA2 ARG 17 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 2eoiA2 LYS 18 H 0.11 -0.12 -0.13 -0.55 8.42 7.73 2eoiA2 LYS 18 HA -0.06 0.22 0.73 -0.75 4.32 4.45 2eoiA2 LYS 18 HB2 -0.04 0.04 -0.06 -0.04 1.87 1.78 2eoiA2 LYS 18 HB3 -0.08 -0.10 0.02 -0.04 1.79 1.59 2eoiA2 LYS 18 HG2 -0.68 0.23 -0.10 -0.04 1.46 0.87 2eoiA2 LYS 18 HG3 -0.22 0.01 0.05 -0.04 1.46 1.26 2eoiA2 LYS 18 HD2 -0.14 0.01 -0.02 -0.04 1.69 1.51 2eoiA2 LYS 18 HD3 -0.34 -0.05 -0.05 -0.04 1.68 1.20 2eoiA2 LYS 18 HE2 -0.21 -0.01 -0.02 -0.04 2.99 2.71 2eoiA2 LYS 18 HE3 -0.80 0.03 -0.03 -0.04 2.99 2.15 2eoiA2 THR 19 H -0.15 0.15 0.18 -0.55 8.28 7.91 2eoiA2 THR 19 HA 0.09 0.29 0.75 -0.75 4.39 4.76 2eoiA2 THR 19 HB -0.03 0.03 0.00 -0.04 4.32 4.29 2eoiA2 THR 19 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.18 2eoiA2 PHE 20 H 0.18 0.53 0.08 -0.55 8.34 8.58 2eoiA2 PHE 20 HA -0.01 0.14 0.78 -0.75 4.62 4.77 2eoiA2 PHE 20 HB2 -0.02 -0.03 -0.13 -0.04 3.15 2.94 2eoiA2 PHE 20 HB3 0.04 -0.06 -0.07 -0.04 3.06 2.92 2eoiA2 PHE 20 HD2 -0.03 -0.01 -0.24 -0.04 7.28 6.96 2eoiA2 PHE 20 HE2 -0.16 0.00 -0.10 -0.04 7.38 7.09 2eoiA2 PHE 20 HZ -1.31 0.00 -0.09 -0.04 7.32 5.88 2eoiA2 SER 21 H 0.07 0.18 0.08 -0.55 8.46 8.25 2eoiA2 SER 21 HA -0.14 0.11 0.39 -0.75 4.49 4.10 2eoiA2 SER 21 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 2eoiA2 SER 21 HB3 -0.77 0.03 -0.01 -0.04 3.93 3.14 2eoiA2 PHE 22 H 0.32 0.08 -0.12 -0.55 8.34 8.06 2eoiA2 PHE 22 HA 0.09 0.24 0.97 -0.75 4.62 5.17 2eoiA2 PHE 22 HB2 0.07 -0.07 0.10 -0.04 3.15 3.21 2eoiA2 PHE 22 HB3 0.05 0.01 0.05 -0.04 3.06 3.14 2eoiA2 PHE 22 HD2 0.05 -0.03 0.02 -0.04 7.28 7.28 2eoiA2 PHE 22 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 2eoiA2 PHE 22 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 2eoiA2 HIS 23 H 0.21 0.29 0.13 -0.55 8.41 8.49 2eoiA2 HIS 23 HA -0.05 0.06 0.32 -0.75 4.63 4.21 2eoiA2 HIS 23 HB2 -0.13 0.07 0.16 -0.04 3.26 3.32 2eoiA2 HIS 23 HB3 -0.09 -0.01 0.10 -0.04 3.20 3.16 2eoiA2 HIS 23 HD2 -0.17 -0.05 -0.32 -0.04 6.97 6.38 2eoiA2 HIS 23 HE1 -0.41 0.05 0.01 -0.04 7.75 7.36 2eoiA2 SER 24 H 0.16 0.09 -0.25 -0.55 8.46 7.92 2eoiA2 SER 24 HA 0.06 0.07 0.28 -0.75 4.49 4.14 2eoiA2 SER 24 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 2eoiA2 SER 24 HB3 0.08 -0.06 -0.01 -0.04 3.93 3.90 2eoiA2 GLN 25 H 0.13 0.22 -0.41 -0.55 8.47 7.86 2eoiA2 GLN 25 HA 0.02 0.06 0.37 -0.75 4.36 4.06 2eoiA2 GLN 25 HB2 0.23 0.17 0.16 -0.04 2.15 2.67 2eoiA2 GLN 25 HB3 0.22 0.02 -0.05 -0.04 2.02 2.17 2eoiA2 GLN 25 HG2 0.07 -0.03 0.00 -0.04 2.40 2.39 2eoiA2 GLN 25 HG3 0.21 -0.05 0.04 -0.04 2.39 2.54 2eoiA2 GLN 25 HE21 0.08 -0.03 -0.00 -0.04 6.97 6.98 2eoiA2 GLN 25 HE22 0.08 0.04 -0.02 -0.04 7.69 7.75 2eoiA2 LEU 26 H -0.21 0.25 -0.08 -0.55 8.37 7.79 2eoiA2 LEU 26 HA -1.59 -0.00 0.27 -0.75 4.35 2.27 2eoiA2 LEU 26 HB2 -0.55 -0.01 -0.04 -0.04 1.64 1.00 2eoiA2 LEU 26 HB3 -0.40 0.19 0.16 -0.04 1.64 1.55 2eoiA2 LEU 26 HG -0.25 0.03 -0.28 -0.04 1.64 1.10 2eoiA2 LEU 26 HD13 -0.25 -0.03 -0.24 -0.04 0.93 0.37 2eoiA2 LEU 26 HD23 -0.32 0.04 -0.08 -0.04 0.89 0.49 2eoiA2 VAL 27 H -0.12 0.35 -0.13 -0.55 8.24 7.78 2eoiA2 VAL 27 HA -0.04 -0.03 0.32 -0.75 4.13 3.63 2eoiA2 VAL 27 HB 0.00 0.14 0.04 -0.04 2.12 2.26 2eoiA2 VAL 27 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 2eoiA2 VAL 27 HG23 0.11 -0.03 -0.01 -0.04 0.95 0.98 2eoiA2 ILE 28 H -0.06 0.37 -0.34 -0.55 8.25 7.67 2eoiA2 ILE 28 HA -0.03 -0.00 0.44 -0.75 4.18 3.83 2eoiA2 ILE 28 HB -0.01 0.12 0.18 -0.04 1.89 2.14 2eoiA2 ILE 28 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.41 2eoiA2 ILE 28 HG13 -0.02 0.15 0.13 -0.04 1.21 1.44 2eoiA2 ILE 28 HG23 -0.01 -0.03 -0.04 -0.04 0.93 0.82 2eoiA2 ILE 28 HD13 -0.00 -0.05 -0.08 -0.04 0.88 0.70 2eoiA2 HIS 29 H -0.07 0.59 0.01 -0.55 8.41 8.39 2eoiA2 HIS 29 HA -0.05 0.03 0.45 -0.75 4.63 4.31 2eoiA2 HIS 29 HB2 0.02 -0.04 0.02 -0.04 3.26 3.22 2eoiA2 HIS 29 HB3 -0.47 0.08 0.20 -0.04 3.20 2.96 2eoiA2 HIS 29 HD2 0.11 -0.09 -0.15 -0.04 6.97 6.79 2eoiA2 HIS 29 HE1 0.12 0.08 -0.06 -0.04 7.75 7.85 2eoiA2 GLN 30 H 0.03 0.53 0.01 -0.55 8.47 8.50 2eoiA2 GLN 30 HA 0.23 -0.13 0.32 -0.75 4.36 4.03 2eoiA2 GLN 30 HB2 0.01 0.26 0.06 -0.04 2.15 2.44 2eoiA2 GLN 30 HB3 0.07 -0.03 0.06 -0.04 2.02 2.08 2eoiA2 GLN 30 HG2 0.14 -0.23 0.10 -0.04 2.40 2.37 2eoiA2 GLN 30 HG3 -0.00 0.10 -0.10 -0.04 2.39 2.35 2eoiA2 GLN 30 HE21 0.02 -0.12 0.05 -0.04 6.97 6.88 2eoiA2 GLN 30 HE22 0.02 0.05 0.01 -0.04 7.69 7.72 2eoiA2 ARG 31 H -0.07 0.23 -1.04 -0.55 8.46 7.02 2eoiA2 ARG 31 HA -0.03 0.10 0.34 -0.75 4.34 4.00 2eoiA2 ARG 31 HB2 -0.08 0.17 0.18 -0.04 1.90 2.13 2eoiA2 ARG 31 HB3 -0.05 -0.09 -0.06 -0.04 1.80 1.57 2eoiA2 ARG 31 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.58 2eoiA2 ARG 31 HG3 -0.04 0.16 0.14 -0.04 1.67 1.89 2eoiA2 ARG 31 HD2 -0.02 -0.10 0.05 -0.04 3.22 3.11 2eoiA2 ARG 31 HD3 -0.03 0.03 0.07 -0.04 3.22 3.25 2eoiA2 ILE 32 H -0.23 0.38 0.07 -0.55 8.25 7.92 2eoiA2 ILE 32 HA -0.15 0.02 0.28 -0.75 4.18 3.58 2eoiA2 ILE 32 HB -0.25 0.03 -0.05 -0.04 1.89 1.58 2eoiA2 ILE 32 HG12 -1.05 0.10 -0.13 -0.04 1.49 0.36 2eoiA2 ILE 32 HG13 -0.98 0.02 -0.40 -0.04 1.21 -0.19 2eoiA2 ILE 32 HG23 -0.23 0.05 0.15 -0.04 0.93 0.85 2eoiA2 ILE 32 HD13 -0.70 -0.02 -0.11 -0.04 0.88 0.01 2eoiA2 HIS 33 H -0.30 0.17 -0.88 -0.55 8.41 6.86 2eoiA2 HIS 33 HA -0.04 0.03 0.58 -0.75 4.63 4.45 2eoiA2 HIS 33 HB2 -0.03 0.17 0.22 -0.04 3.26 3.58 2eoiA2 HIS 33 HB3 -0.01 -0.09 0.05 -0.04 3.20 3.11 2eoiA2 HIS 33 HD2 0.02 -0.09 0.06 -0.04 6.97 6.92 2eoiA2 HIS 33 HE1 0.08 0.10 -0.08 -0.04 7.75 7.80 2eoiA2 THR 34 H 0.06 0.35 0.19 -0.55 8.28 8.32 2eoiA2 THR 34 HA 0.03 0.09 0.99 -0.75 4.39 4.74 2eoiA2 THR 34 HB 0.04 -0.05 0.03 -0.04 4.32 4.29 2eoiA2 THR 34 HG23 0.03 0.02 0.13 -0.04 1.22 1.36 2eoiA2 GLY 35 H 0.00 0.20 0.04 -0.55 8.43 8.12 2eoiA2 GLY 35 HA2 -0.01 -0.08 0.31 -0.51 4.01 3.72 2eoiA2 GLY 35 HA3 -0.01 0.18 0.75 -0.51 4.01 4.42 2eoiA2 GLU 36 H -0.01 0.12 0.07 -0.55 8.60 8.24 2eoiA2 GLU 36 HA -0.02 0.25 0.95 -0.75 4.29 4.72 2eoiA2 GLU 36 HB2 -0.01 0.02 -0.00 -0.04 2.09 2.06 2eoiA2 GLU 36 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.96 2eoiA2 GLU 36 HG2 -0.01 -0.07 0.14 -0.04 2.34 2.36 2eoiA2 GLU 36 HG3 -0.01 0.01 0.16 -0.04 2.34 2.46 2eoiA2 ASN 37 H -0.03 0.31 0.05 -0.55 8.53 8.32 2eoiA2 ASN 37 HA -0.02 0.20 0.94 -0.75 4.76 5.13 2eoiA2 ASN 37 HB2 -0.04 0.14 0.02 -0.04 2.88 2.96 2eoiA2 ASN 37 HB3 -0.02 -0.08 0.09 -0.04 2.79 2.73 2eoiA2 ASN 37 HD21 -0.02 0.00 0.10 -0.04 7.03 7.07 2eoiA2 ASN 37 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.62 2eoiA2 PRO 38 HA -0.01 0.09 0.38 -0.51 4.44 4.39 2eoiA2 PRO 38 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 2eoiA2 PRO 38 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2eoiA2 PRO 38 HG2 -0.01 0.03 0.00 -0.04 2.03 2.02 2eoiA2 PRO 38 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2eoiA2 PRO 38 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 2eoiA2 PRO 38 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 2eoiA2 SER 39 H -0.02 0.10 -0.65 -0.55 8.46 7.34 2eoiA2 SER 39 HA -0.01 0.10 0.71 -0.75 4.49 4.54 2eoiA2 SER 39 HB2 -0.01 0.02 -0.21 -0.04 3.95 3.71 2eoiA2 SER 39 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 2eoiA2 GLY 40 H -0.01 0.09 0.01 -0.55 8.43 7.97 2eoiA2 GLY 40 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 2eoiA2 GLY 40 HA3 -0.06 0.20 0.88 -0.51 4.01 4.52 2eoiA2 PRO 41 HA -0.01 0.01 0.49 -0.51 4.44 4.41 2eoiA2 PRO 41 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2eoiA2 PRO 41 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 2eoiA2 PRO 41 HG2 0.01 0.13 0.10 -0.04 2.03 2.24 2eoiA2 PRO 41 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 2eoiA2 PRO 41 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 2eoiA2 PRO 41 HD3 -0.00 0.00 0.19 -0.04 3.65 3.80 2eoiA2 SER 42 H -0.01 0.09 0.21 -0.55 8.46 8.21 2eoiA2 SER 42 HA -0.01 0.12 0.32 -0.75 4.49 4.16 2eoiA2 SER 42 HB2 0.01 -0.13 0.13 -0.04 3.95 3.92 2eoiA2 SER 42 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 2eoiA2 SER 43 H 0.01 -0.09 -0.20 -0.55 8.46 7.64 2eoiA2 SER 43 HA 0.03 -0.02 0.28 -0.75 4.49 4.03 2eoiA2 SER 43 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.86 2eoiA2 SER 43 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.87 2eoiA2 GLY 44 H 0.03 -0.00 0.07 -0.55 8.43 7.99 2eoiA2 GLY 44 HA2 0.04 -0.01 0.19 -0.51 4.01 3.71 2eoiA2 GLY 44 HA3 0.05 0.22 0.56 -0.51 4.01 4.33