============================================================================= 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 -3.592 -4.236 -7.041 -99.200 -91.000 PHE 20 1.000 -0.785 -2.138 1.785 -99.200 -91.000 PHE 22 1.000 -7.399 -10.350 1.291 -99.200 -91.000 HIS 23 0.900 -5.805 -2.275 -5.592 -99.200 -91.000 HIS 29 0.900 -0.014 2.280 3.556 -99.200 -91.000 HIS 33 0.900 2.261 7.017 2.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eoiA4 GLY 1 HA2 -0.01 -0.14 0.23 -0.51 4.01 3.58 2eoiA4 GLY 1 HA3 -0.01 -0.03 0.12 -0.51 4.01 3.57 2eoiA4 SER 2 H -0.01 0.06 0.09 -0.55 8.46 8.05 2eoiA4 SER 2 HA -0.01 0.21 0.90 -0.75 4.49 4.83 2eoiA4 SER 2 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.89 2eoiA4 SER 2 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2eoiA4 SER 3 H -0.01 0.12 0.10 -0.55 8.46 8.13 2eoiA4 SER 3 HA -0.00 0.03 0.31 -0.75 4.49 4.08 2eoiA4 SER 3 HB2 -0.00 0.02 0.13 -0.04 3.95 4.05 2eoiA4 SER 3 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.01 2eoiA4 GLY 4 H -0.00 0.19 0.06 -0.55 8.43 8.12 2eoiA4 GLY 4 HA2 -0.00 0.02 0.37 -0.51 4.01 3.88 2eoiA4 GLY 4 HA3 -0.00 0.01 0.56 -0.51 4.01 4.06 2eoiA4 SER 5 H -0.00 0.09 0.16 -0.55 8.46 8.16 2eoiA4 SER 5 HA -0.00 0.21 0.84 -0.75 4.49 4.78 2eoiA4 SER 5 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2eoiA4 SER 5 HB3 -0.00 -0.05 0.15 -0.04 3.93 3.99 2eoiA4 SER 6 H -0.00 -0.02 0.12 -0.55 8.46 8.01 2eoiA4 SER 6 HA -0.00 0.01 0.38 -0.75 4.49 4.12 2eoiA4 SER 6 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 2eoiA4 SER 6 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.89 2eoiA4 GLY 7 H -0.01 0.08 0.08 -0.55 8.43 8.04 2eoiA4 GLY 7 HA2 -0.01 0.13 0.51 -0.51 4.01 4.13 2eoiA4 GLY 7 HA3 -0.01 0.07 0.33 -0.51 4.01 3.90 2eoiA4 GLU 8 H -0.01 0.25 0.04 -0.55 8.60 8.33 2eoiA4 GLU 8 HA -0.02 0.13 0.69 -0.75 4.29 4.33 2eoiA4 GLU 8 HB2 -0.01 -0.07 -0.01 -0.04 2.09 1.97 2eoiA4 GLU 8 HB3 -0.01 -0.00 -0.03 -0.04 1.99 1.90 2eoiA4 GLU 8 HG2 0.00 0.02 0.11 -0.04 2.34 2.43 2eoiA4 GLU 8 HG3 -0.00 0.09 -0.34 -0.04 2.34 2.05 2eoiA4 LYS 9 H -0.04 0.21 0.08 -0.55 8.42 8.12 2eoiA4 LYS 9 HA -0.04 0.02 0.51 -0.75 4.32 4.06 2eoiA4 LYS 9 HB2 -0.04 0.05 -0.40 -0.04 1.87 1.44 2eoiA4 LYS 9 HB3 -0.07 0.02 -0.06 -0.04 1.79 1.64 2eoiA4 LYS 9 HG2 -0.04 -0.00 -0.02 -0.04 1.46 1.35 2eoiA4 LYS 9 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.42 2eoiA4 LYS 9 HD2 -0.03 0.10 0.25 -0.04 1.69 1.97 2eoiA4 LYS 9 HD3 -0.03 0.04 0.05 -0.04 1.68 1.71 2eoiA4 LYS 9 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 2eoiA4 LYS 9 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 2eoiA4 LEU 10 H -0.04 0.10 0.13 -0.55 8.37 8.01 2eoiA4 LEU 10 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 2eoiA4 LEU 10 HB2 -0.03 -0.04 0.12 -0.04 1.64 1.65 2eoiA4 LEU 10 HB3 0.00 0.22 0.15 -0.04 1.64 1.98 2eoiA4 LEU 10 HG -0.03 -0.08 0.09 -0.04 1.64 1.58 2eoiA4 LEU 10 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.81 2eoiA4 LEU 10 HD23 -0.06 -0.08 0.20 -0.04 0.89 0.91 2eoiA4 HIS 11 H 0.12 0.02 0.19 -0.55 8.41 8.20 2eoiA4 HIS 11 HA -0.07 0.17 0.50 -0.75 4.63 4.48 2eoiA4 HIS 11 HB2 -0.18 -0.12 0.10 -0.04 3.26 3.02 2eoiA4 HIS 11 HB3 -0.42 0.03 0.08 -0.04 3.20 2.85 2eoiA4 HIS 11 HD2 0.09 -0.06 0.10 -0.04 6.97 7.06 2eoiA4 HIS 11 HE1 0.23 0.03 0.02 -0.04 7.75 7.99 2eoiA4 GLU 12 H 0.04 0.24 0.20 -0.55 8.60 8.53 2eoiA4 GLU 12 HA 0.24 0.23 0.70 -0.75 4.29 4.70 2eoiA4 GLU 12 HB2 0.06 -0.05 -0.50 -0.04 2.09 1.56 2eoiA4 GLU 12 HB3 0.03 0.06 -0.41 -0.04 1.99 1.63 2eoiA4 GLU 12 HG2 0.04 0.25 -0.36 -0.04 2.34 2.23 2eoiA4 GLU 12 HG3 0.01 0.03 -0.16 -0.04 2.34 2.19 2eoiA4 CYS 13 H 0.21 0.44 0.13 -0.55 8.50 8.73 2eoiA4 CYS 13 HA 0.09 0.13 0.50 -0.75 4.58 4.55 2eoiA4 CYS 13 HB2 0.29 0.18 0.17 -0.04 2.97 3.57 2eoiA4 CYS 13 HB3 0.19 -0.35 0.12 -0.04 2.97 2.89 2eoiA4 SER 14 H 0.07 0.03 0.23 -0.55 8.46 8.24 2eoiA4 SER 14 HA 0.02 0.31 0.88 -0.75 4.49 4.95 2eoiA4 SER 14 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 2eoiA4 SER 14 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.93 2eoiA4 GLU 15 H -0.04 -0.15 0.18 -0.55 8.60 8.05 2eoiA4 GLU 15 HA -0.11 0.26 0.69 -0.75 4.29 4.39 2eoiA4 GLU 15 HB2 -0.76 -0.13 0.18 -0.04 2.09 1.34 2eoiA4 GLU 15 HB3 -0.63 0.10 -0.02 -0.04 1.99 1.39 2eoiA4 GLU 15 HG2 -0.16 -0.04 -0.03 -0.04 2.34 2.06 2eoiA4 GLU 15 HG3 -0.35 0.04 0.03 -0.04 2.34 2.02 2eoiA4 CYS 16 H 0.09 -0.13 0.06 -0.55 8.50 7.97 2eoiA4 CYS 16 HA 0.08 0.30 0.72 -0.75 4.58 4.92 2eoiA4 CYS 16 HB2 0.16 0.09 0.02 -0.04 2.97 3.21 2eoiA4 CYS 16 HB3 0.39 0.05 -0.00 -0.04 2.97 3.37 2eoiA4 ARG 17 H 0.08 -0.22 -0.41 -0.55 8.46 7.37 2eoiA4 ARG 17 HA 0.05 0.33 0.07 -0.75 4.34 4.04 2eoiA4 ARG 17 HB2 0.02 0.25 -0.05 -0.04 1.90 2.08 2eoiA4 ARG 17 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2eoiA4 ARG 17 HG2 0.01 -0.03 -0.68 -0.04 1.67 0.94 2eoiA4 ARG 17 HG3 0.01 0.01 -0.18 -0.04 1.67 1.46 2eoiA4 ARG 17 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 2eoiA4 ARG 17 HD3 0.02 -0.09 -0.17 -0.04 3.22 2.94 2eoiA4 LYS 18 H 0.10 -0.14 -0.16 -0.55 8.42 7.67 2eoiA4 LYS 18 HA -0.09 0.23 0.69 -0.75 4.32 4.40 2eoiA4 LYS 18 HB2 -0.07 0.03 -0.07 -0.04 1.87 1.72 2eoiA4 LYS 18 HB3 -0.22 -0.11 -0.00 -0.04 1.79 1.42 2eoiA4 LYS 18 HG2 -0.52 0.18 -0.06 -0.04 1.46 1.02 2eoiA4 LYS 18 HG3 -0.21 0.04 0.01 -0.04 1.46 1.26 2eoiA4 LYS 18 HD2 -0.23 -0.01 -0.04 -0.04 1.69 1.37 2eoiA4 LYS 18 HD3 -0.88 -0.07 -0.10 -0.04 1.68 0.59 2eoiA4 LYS 18 HE2 -0.45 0.08 -0.01 -0.04 2.99 2.57 2eoiA4 LYS 18 HE3 -0.21 0.02 -0.01 -0.04 2.99 2.75 2eoiA4 THR 19 H -0.16 0.17 0.17 -0.55 8.28 7.91 2eoiA4 THR 19 HA 0.06 0.26 0.76 -0.75 4.39 4.71 2eoiA4 THR 19 HB -0.05 0.06 -0.01 -0.04 4.32 4.28 2eoiA4 THR 19 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 2eoiA4 PHE 20 H 0.20 0.62 0.20 -0.55 8.34 8.80 2eoiA4 PHE 20 HA -0.07 0.20 0.87 -0.75 4.62 4.87 2eoiA4 PHE 20 HB2 -0.03 -0.02 -0.15 -0.04 3.15 2.90 2eoiA4 PHE 20 HB3 -0.02 -0.10 -0.02 -0.04 3.06 2.88 2eoiA4 PHE 20 HD2 -0.05 0.03 -0.14 -0.04 7.28 7.07 2eoiA4 PHE 20 HE2 -0.15 0.00 -0.07 -0.04 7.38 7.12 2eoiA4 PHE 20 HZ -1.35 -0.02 -0.08 -0.04 7.32 5.83 2eoiA4 SER 21 H 0.00 0.15 0.12 -0.55 8.46 8.19 2eoiA4 SER 21 HA -0.25 0.14 0.47 -0.75 4.49 4.09 2eoiA4 SER 21 HB2 -0.23 -0.05 0.17 -0.04 3.95 3.80 2eoiA4 SER 21 HB3 -1.12 0.04 0.01 -0.04 3.93 2.81 2eoiA4 PHE 22 H 0.06 0.08 -0.02 -0.55 8.34 7.91 2eoiA4 PHE 22 HA 0.09 0.25 0.96 -0.75 4.62 5.17 2eoiA4 PHE 22 HB2 0.06 -0.07 0.10 -0.04 3.15 3.21 2eoiA4 PHE 22 HB3 0.05 0.02 0.06 -0.04 3.06 3.15 2eoiA4 PHE 22 HD2 0.05 -0.01 0.01 -0.04 7.28 7.29 2eoiA4 PHE 22 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 2eoiA4 PHE 22 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 2eoiA4 HIS 23 H 0.23 0.29 0.11 -0.55 8.41 8.50 2eoiA4 HIS 23 HA -0.08 0.03 0.31 -0.75 4.63 4.14 2eoiA4 HIS 23 HB2 -0.27 0.07 0.17 -0.04 3.26 3.19 2eoiA4 HIS 23 HB3 -0.15 0.02 0.07 -0.04 3.20 3.09 2eoiA4 HIS 23 HD2 -0.19 -0.17 -0.10 -0.04 6.97 6.45 2eoiA4 HIS 23 HE1 -0.18 0.07 0.01 -0.04 7.75 7.60 2eoiA4 SER 24 H 0.13 0.08 -0.34 -0.55 8.46 7.79 2eoiA4 SER 24 HA 0.00 0.06 0.29 -0.75 4.49 4.08 2eoiA4 SER 24 HB2 0.07 -0.04 -0.00 -0.04 3.95 3.94 2eoiA4 SER 24 HB3 0.01 0.07 -0.02 -0.04 3.93 3.95 2eoiA4 GLN 25 H 0.12 0.42 -0.29 -0.55 8.47 8.18 2eoiA4 GLN 25 HA 0.04 0.07 0.41 -0.75 4.36 4.13 2eoiA4 GLN 25 HB2 0.19 0.10 0.17 -0.04 2.15 2.57 2eoiA4 GLN 25 HB3 0.22 0.00 -0.03 -0.04 2.02 2.17 2eoiA4 GLN 25 HG2 0.15 -0.01 0.03 -0.04 2.40 2.53 2eoiA4 GLN 25 HG3 0.24 -0.06 0.06 -0.04 2.39 2.59 2eoiA4 GLN 25 HE21 0.08 -0.00 0.00 -0.04 6.97 7.01 2eoiA4 GLN 25 HE22 0.10 0.04 -0.01 -0.04 7.69 7.78 2eoiA4 LEU 26 H -0.28 0.19 -0.06 -0.55 8.37 7.67 2eoiA4 LEU 26 HA -1.52 -0.02 0.30 -0.75 4.35 2.36 2eoiA4 LEU 26 HB2 -0.69 -0.01 -0.04 -0.04 1.64 0.86 2eoiA4 LEU 26 HB3 -0.30 0.16 0.16 -0.04 1.64 1.62 2eoiA4 LEU 26 HG -0.15 0.04 -0.28 -0.04 1.64 1.22 2eoiA4 LEU 26 HD13 -0.19 -0.04 -0.18 -0.04 0.93 0.48 2eoiA4 LEU 26 HD23 -0.28 0.08 -0.12 -0.04 0.89 0.53 2eoiA4 VAL 27 H -0.01 0.37 -0.14 -0.55 8.24 7.91 2eoiA4 VAL 27 HA 0.00 -0.03 0.33 -0.75 4.13 3.68 2eoiA4 VAL 27 HB -0.01 0.15 0.02 -0.04 2.12 2.24 2eoiA4 VAL 27 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.90 2eoiA4 VAL 27 HG23 0.06 -0.03 -0.03 -0.04 0.95 0.90 2eoiA4 ILE 28 H -0.04 0.40 -0.41 -0.55 8.25 7.65 2eoiA4 ILE 28 HA -0.01 0.02 0.51 -0.75 4.18 3.94 2eoiA4 ILE 28 HB 0.02 0.11 0.20 -0.04 1.89 2.18 2eoiA4 ILE 28 HG12 -0.00 -0.06 0.04 -0.04 1.49 1.43 2eoiA4 ILE 28 HG13 -0.01 0.18 0.14 -0.04 1.21 1.48 2eoiA4 ILE 28 HG23 0.01 -0.03 0.00 -0.04 0.93 0.88 2eoiA4 ILE 28 HD13 0.02 -0.06 -0.04 -0.04 0.88 0.75 2eoiA4 HIS 29 H -0.03 0.60 0.08 -0.55 8.41 8.52 2eoiA4 HIS 29 HA -0.00 0.04 0.53 -0.75 4.63 4.44 2eoiA4 HIS 29 HB2 0.14 -0.02 0.04 -0.04 3.26 3.37 2eoiA4 HIS 29 HB3 -0.36 0.06 0.21 -0.04 3.20 3.07 2eoiA4 HIS 29 HD2 0.14 -0.07 -0.13 -0.04 6.97 6.87 2eoiA4 HIS 29 HE1 0.06 0.05 -0.06 -0.04 7.75 7.77 2eoiA4 GLN 30 H 0.07 0.65 0.04 -0.55 8.47 8.69 2eoiA4 GLN 30 HA 0.23 -0.10 0.33 -0.75 4.36 4.07 2eoiA4 GLN 30 HB2 0.03 0.25 0.06 -0.04 2.15 2.45 2eoiA4 GLN 30 HB3 0.08 -0.02 0.07 -0.04 2.02 2.10 2eoiA4 GLN 30 HG2 0.17 -0.20 0.10 -0.04 2.40 2.42 2eoiA4 GLN 30 HG3 0.04 0.06 -0.11 -0.04 2.39 2.34 2eoiA4 GLN 30 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 2eoiA4 GLN 30 HE22 0.05 0.03 -0.01 -0.04 7.69 7.72 2eoiA4 ARG 31 H -0.05 0.23 -1.15 -0.55 8.46 6.94 2eoiA4 ARG 31 HA -0.02 -0.14 0.53 -0.75 4.34 3.96 2eoiA4 ARG 31 HB2 -0.05 0.18 0.21 -0.04 1.90 2.20 2eoiA4 ARG 31 HB3 -0.03 -0.08 0.07 -0.04 1.80 1.72 2eoiA4 ARG 31 HG2 -0.01 -0.09 0.08 -0.04 1.67 1.61 2eoiA4 ARG 31 HG3 -0.02 0.15 0.12 -0.04 1.67 1.88 2eoiA4 ARG 31 HD2 -0.01 -0.06 0.10 -0.04 3.22 3.20 2eoiA4 ARG 31 HD3 -0.02 0.11 0.16 -0.04 3.22 3.44 2eoiA4 ILE 32 H -0.19 0.39 0.11 -0.55 8.25 8.01 2eoiA4 ILE 32 HA -0.12 0.01 0.29 -0.75 4.18 3.61 2eoiA4 ILE 32 HB -0.21 -0.02 0.07 -0.04 1.89 1.69 2eoiA4 ILE 32 HG12 -0.93 0.16 -0.07 -0.04 1.49 0.60 2eoiA4 ILE 32 HG13 -0.80 0.05 -0.42 -0.04 1.21 0.01 2eoiA4 ILE 32 HG23 -0.19 0.04 0.16 -0.04 0.93 0.90 2eoiA4 ILE 32 HD13 -0.48 -0.04 -0.06 -0.04 0.88 0.26 2eoiA4 HIS 33 H -0.21 0.11 -0.93 -0.55 8.41 6.84 2eoiA4 HIS 33 HA -0.04 0.03 0.52 -0.75 4.63 4.39 2eoiA4 HIS 33 HB2 -0.04 0.23 0.24 -0.04 3.26 3.66 2eoiA4 HIS 33 HB3 -0.01 -0.03 0.03 -0.04 3.20 3.15 2eoiA4 HIS 33 HD2 -0.00 -0.06 0.05 -0.04 6.97 6.92 2eoiA4 HIS 33 HE1 0.08 0.05 -0.09 -0.04 7.75 7.74 2eoiA4 THR 34 H 0.07 0.10 0.26 -0.55 8.28 8.16 2eoiA4 THR 34 HA 0.03 0.19 0.90 -0.75 4.39 4.75 2eoiA4 THR 34 HB 0.03 -0.03 -0.05 -0.04 4.32 4.23 2eoiA4 THR 34 HG23 0.03 -0.03 0.07 -0.04 1.22 1.25 2eoiA4 GLY 35 H 0.01 -0.05 0.31 -0.55 8.43 8.16 2eoiA4 GLY 35 HA2 -0.00 -0.07 0.40 -0.51 4.01 3.82 2eoiA4 GLY 35 HA3 -0.01 -0.03 0.39 -0.51 4.01 3.85 2eoiA4 GLU 36 H -0.01 0.11 0.23 -0.55 8.60 8.39 2eoiA4 GLU 36 HA -0.00 0.19 0.90 -0.75 4.29 4.62 2eoiA4 GLU 36 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.02 2eoiA4 GLU 36 HB3 -0.00 -0.06 0.10 -0.04 1.99 1.99 2eoiA4 GLU 36 HG2 -0.00 0.08 -0.01 -0.04 2.34 2.36 2eoiA4 GLU 36 HG3 -0.00 -0.08 -0.35 -0.04 2.34 1.87 2eoiA4 ASN 37 H -0.00 0.18 0.18 -0.55 8.53 8.34 2eoiA4 ASN 37 HA -0.00 0.17 0.66 -0.75 4.76 4.83 2eoiA4 ASN 37 HB2 0.00 -0.06 -0.07 -0.04 2.88 2.71 2eoiA4 ASN 37 HB3 0.00 0.03 -0.08 -0.04 2.79 2.70 2eoiA4 ASN 37 HD21 0.00 -0.09 -0.11 -0.04 7.03 6.79 2eoiA4 ASN 37 HD22 0.00 0.04 -0.05 -0.04 7.74 7.70 2eoiA4 PRO 38 HA -0.00 -0.01 0.44 -0.51 4.44 4.36 2eoiA4 PRO 38 HB2 -0.00 0.05 0.12 -0.04 2.28 2.41 2eoiA4 PRO 38 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 2eoiA4 PRO 38 HG2 -0.00 0.05 0.16 -0.04 2.03 2.20 2eoiA4 PRO 38 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2eoiA4 PRO 38 HD2 -0.00 0.15 0.20 -0.04 3.68 3.98 2eoiA4 PRO 38 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 2eoiA4 SER 39 H -0.00 0.11 0.34 -0.55 8.46 8.36 2eoiA4 SER 39 HA -0.00 0.21 0.94 -0.75 4.49 4.89 2eoiA4 SER 39 HB2 0.00 0.02 -0.12 -0.04 3.95 3.80 2eoiA4 SER 39 HB3 -0.00 0.04 0.09 -0.04 3.93 4.01 2eoiA4 GLY 40 H -0.00 0.01 0.17 -0.55 8.43 8.06 2eoiA4 GLY 40 HA2 -0.00 0.03 0.34 -0.51 4.01 3.86 2eoiA4 GLY 40 HA3 -0.00 0.23 0.78 -0.51 4.01 4.51 2eoiA4 PRO 41 HA -0.00 0.06 0.47 -0.51 4.44 4.46 2eoiA4 PRO 41 HB2 -0.00 0.02 0.07 -0.04 2.28 2.34 2eoiA4 PRO 41 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2eoiA4 PRO 41 HG2 -0.00 0.04 0.15 -0.04 2.03 2.17 2eoiA4 PRO 41 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2eoiA4 PRO 41 HD2 -0.00 0.14 0.18 -0.04 3.68 3.95 2eoiA4 PRO 41 HD3 -0.00 0.09 0.16 -0.04 3.65 3.86 2eoiA4 SER 42 H -0.00 0.21 0.27 -0.55 8.46 8.40 2eoiA4 SER 42 HA -0.00 0.09 0.63 -0.75 4.49 4.45 2eoiA4 SER 42 HB2 -0.00 0.06 0.03 -0.04 3.95 4.00 2eoiA4 SER 42 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 2eoiA4 SER 43 H -0.00 0.11 0.13 -0.55 8.46 8.15 2eoiA4 SER 43 HA -0.00 -0.04 0.33 -0.75 4.49 4.03 2eoiA4 SER 43 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 2eoiA4 SER 43 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 2eoiA4 GLY 44 H -0.00 0.06 0.11 -0.55 8.43 8.05 2eoiA4 GLY 44 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 2eoiA4 GLY 44 HA3 -0.00 0.23 0.72 -0.51 4.01 4.45