============================================================================= 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 -3.489 -4.584 -6.937 -99.200 -91.000 PHE 20 1.000 -0.813 -2.201 2.050 -99.200 -91.000 PHE 22 1.000 -7.147 -10.561 0.939 -99.200 -91.000 HIS 23 0.900 -5.744 -2.482 -5.736 -99.200 -91.000 HIS 29 0.900 -0.132 2.290 3.309 -99.200 -91.000 HIS 33 0.900 1.826 7.012 2.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eoiA6 GLY 1 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 2eoiA6 GLY 1 HA3 -0.00 -0.08 0.16 -0.51 4.01 3.59 2eoiA6 SER 2 H -0.00 0.09 0.10 -0.55 8.46 8.10 2eoiA6 SER 2 HA -0.00 0.14 0.38 -0.75 4.49 4.25 2eoiA6 SER 2 HB2 -0.00 0.03 0.08 -0.04 3.95 4.01 2eoiA6 SER 2 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2eoiA6 SER 3 H -0.00 -0.01 -0.30 -0.55 8.46 7.59 2eoiA6 SER 3 HA -0.00 -0.02 0.22 -0.75 4.49 3.94 2eoiA6 SER 3 HB2 -0.00 0.04 -0.14 -0.04 3.95 3.81 2eoiA6 SER 3 HB3 -0.00 0.12 -0.02 -0.04 3.93 3.98 2eoiA6 GLY 4 H -0.00 -0.14 -0.46 -0.55 8.43 7.28 2eoiA6 GLY 4 HA2 -0.00 0.22 0.79 -0.51 4.01 4.51 2eoiA6 GLY 4 HA3 -0.00 -0.06 0.26 -0.51 4.01 3.70 2eoiA6 SER 5 H -0.00 -0.02 0.06 -0.55 8.46 7.95 2eoiA6 SER 5 HA -0.00 0.26 0.86 -0.75 4.49 4.86 2eoiA6 SER 5 HB2 -0.00 0.00 -0.02 -0.04 3.95 3.89 2eoiA6 SER 5 HB3 -0.00 0.00 -0.03 -0.04 3.93 3.87 2eoiA6 SER 6 H -0.00 0.16 0.14 -0.55 8.46 8.21 2eoiA6 SER 6 HA -0.01 0.11 0.80 -0.75 4.49 4.64 2eoiA6 SER 6 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 2eoiA6 SER 6 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 2eoiA6 GLY 7 H -0.00 0.00 0.21 -0.55 8.43 8.09 2eoiA6 GLY 7 HA2 0.00 0.19 0.78 -0.51 4.01 4.47 2eoiA6 GLY 7 HA3 0.00 0.00 0.25 -0.51 4.01 3.75 2eoiA6 GLU 8 H -0.00 -0.07 0.20 -0.55 8.60 8.19 2eoiA6 GLU 8 HA 0.01 0.16 0.65 -0.75 4.29 4.35 2eoiA6 GLU 8 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.14 2eoiA6 GLU 8 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 2eoiA6 GLU 8 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2eoiA6 GLU 8 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 2eoiA6 LYS 9 H 0.00 0.21 0.18 -0.55 8.42 8.26 2eoiA6 LYS 9 HA -0.04 0.14 0.79 -0.75 4.32 4.46 2eoiA6 LYS 9 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.81 2eoiA6 LYS 9 HB3 -0.11 0.00 -0.09 -0.04 1.79 1.55 2eoiA6 LYS 9 HG2 -0.05 0.03 0.01 -0.04 1.46 1.41 2eoiA6 LYS 9 HG3 -0.02 0.07 -0.40 -0.04 1.46 1.07 2eoiA6 LYS 9 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 2eoiA6 LYS 9 HD3 -0.07 -0.03 -0.06 -0.04 1.68 1.47 2eoiA6 LYS 9 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2eoiA6 LYS 9 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 2eoiA6 LEU 10 H -0.07 0.22 0.11 -0.55 8.37 8.09 2eoiA6 LEU 10 HA -0.01 0.20 0.98 -0.75 4.35 4.75 2eoiA6 LEU 10 HB2 -0.04 0.00 0.04 -0.04 1.64 1.60 2eoiA6 LEU 10 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.55 2eoiA6 LEU 10 HG -0.03 0.09 -0.14 -0.04 1.64 1.52 2eoiA6 LEU 10 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 2eoiA6 LEU 10 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 2eoiA6 HIS 11 H 0.09 0.19 0.11 -0.55 8.41 8.26 2eoiA6 HIS 11 HA -0.09 0.14 0.67 -0.75 4.63 4.59 2eoiA6 HIS 11 HB2 -0.14 -0.08 0.10 -0.04 3.26 3.10 2eoiA6 HIS 11 HB3 -0.44 0.04 -0.04 -0.04 3.20 2.72 2eoiA6 HIS 11 HD2 0.06 -0.02 0.02 -0.04 6.97 6.98 2eoiA6 HIS 11 HE1 0.17 0.04 -0.02 -0.04 7.75 7.89 2eoiA6 GLU 12 H 0.00 0.21 0.18 -0.55 8.60 8.45 2eoiA6 GLU 12 HA 0.16 0.31 0.86 -0.75 4.29 4.86 2eoiA6 GLU 12 HB2 0.03 -0.03 -0.43 -0.04 2.09 1.63 2eoiA6 GLU 12 HB3 0.01 -0.02 -0.20 -0.04 1.99 1.74 2eoiA6 GLU 12 HG2 0.01 -0.08 -0.01 -0.04 2.34 2.22 2eoiA6 GLU 12 HG3 0.03 0.32 -0.30 -0.04 2.34 2.35 2eoiA6 CYS 13 H 0.17 0.41 0.12 -0.55 8.50 8.65 2eoiA6 CYS 13 HA 0.10 0.15 0.47 -0.75 4.58 4.54 2eoiA6 CYS 13 HB2 0.25 0.22 0.18 -0.04 2.97 3.58 2eoiA6 CYS 13 HB3 0.18 -0.35 0.13 -0.04 2.97 2.89 2eoiA6 SER 14 H 0.09 0.06 0.22 -0.55 8.46 8.28 2eoiA6 SER 14 HA 0.03 0.30 0.87 -0.75 4.49 4.93 2eoiA6 SER 14 HB2 0.03 -0.01 0.06 -0.04 3.95 3.98 2eoiA6 SER 14 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 2eoiA6 GLU 15 H 0.02 -0.16 0.16 -0.55 8.60 8.06 2eoiA6 GLU 15 HA -0.10 0.27 0.71 -0.75 4.29 4.41 2eoiA6 GLU 15 HB2 -0.61 -0.14 0.15 -0.04 2.09 1.46 2eoiA6 GLU 15 HB3 -0.62 0.12 -0.02 -0.04 1.99 1.43 2eoiA6 GLU 15 HG2 -0.13 0.08 -0.04 -0.04 2.34 2.20 2eoiA6 GLU 15 HG3 -0.11 -0.07 0.02 -0.04 2.34 2.14 2eoiA6 CYS 16 H 0.08 -0.13 0.06 -0.55 8.50 7.97 2eoiA6 CYS 16 HA 0.04 0.32 0.75 -0.75 4.58 4.94 2eoiA6 CYS 16 HB2 0.16 0.08 0.02 -0.04 2.97 3.19 2eoiA6 CYS 16 HB3 0.30 0.07 -0.02 -0.04 2.97 3.28 2eoiA6 ARG 17 H 0.08 -0.21 -0.39 -0.55 8.46 7.39 2eoiA6 ARG 17 HA 0.05 0.34 0.10 -0.75 4.34 4.08 2eoiA6 ARG 17 HB2 0.01 0.26 -0.16 -0.04 1.90 1.97 2eoiA6 ARG 17 HB3 0.01 -0.04 0.13 -0.04 1.80 1.86 2eoiA6 ARG 17 HG2 0.01 -0.04 -0.53 -0.04 1.67 1.08 2eoiA6 ARG 17 HG3 0.01 0.01 -0.18 -0.04 1.67 1.47 2eoiA6 ARG 17 HD2 0.02 0.17 -0.01 -0.04 3.22 3.36 2eoiA6 ARG 17 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 2eoiA6 LYS 18 H 0.10 -0.12 -0.10 -0.55 8.42 7.75 2eoiA6 LYS 18 HA -0.08 0.24 0.80 -0.75 4.32 4.53 2eoiA6 LYS 18 HB2 -0.04 0.01 -0.09 -0.04 1.87 1.71 2eoiA6 LYS 18 HB3 -0.21 -0.06 -0.00 -0.04 1.79 1.47 2eoiA6 LYS 18 HG2 -0.54 0.16 -0.02 -0.04 1.46 1.03 2eoiA6 LYS 18 HG3 -0.18 0.04 0.04 -0.04 1.46 1.32 2eoiA6 LYS 18 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.52 2eoiA6 LYS 18 HD3 -0.34 -0.02 -0.03 -0.04 1.68 1.24 2eoiA6 LYS 18 HE2 -0.18 0.01 0.00 -0.04 2.99 2.78 2eoiA6 LYS 18 HE3 -0.07 0.03 -0.01 -0.04 2.99 2.89 2eoiA6 THR 19 H -0.17 0.17 0.14 -0.55 8.28 7.88 2eoiA6 THR 19 HA 0.07 0.20 0.59 -0.75 4.39 4.49 2eoiA6 THR 19 HB -0.05 0.01 -0.07 -0.04 4.32 4.17 2eoiA6 THR 19 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.06 2eoiA6 PHE 20 H 0.15 0.42 0.19 -0.55 8.34 8.55 2eoiA6 PHE 20 HA -0.08 0.16 0.81 -0.75 4.62 4.76 2eoiA6 PHE 20 HB2 -0.02 0.04 -0.00 -0.04 3.15 3.13 2eoiA6 PHE 20 HB3 -0.02 -0.11 0.08 -0.04 3.06 2.96 2eoiA6 PHE 20 HD2 -0.05 0.04 -0.12 -0.04 7.28 7.11 2eoiA6 PHE 20 HE2 -0.17 -0.00 -0.06 -0.04 7.38 7.11 2eoiA6 PHE 20 HZ -1.39 -0.03 -0.06 -0.04 7.32 5.80 2eoiA6 SER 21 H -0.03 0.17 0.14 -0.55 8.46 8.20 2eoiA6 SER 21 HA -0.31 0.10 0.40 -0.75 4.49 3.93 2eoiA6 SER 21 HB2 -0.87 0.05 0.08 -0.04 3.95 3.17 2eoiA6 SER 21 HB3 -0.25 0.04 0.15 -0.04 3.93 3.83 2eoiA6 PHE 22 H 0.04 0.08 -0.11 -0.55 8.34 7.79 2eoiA6 PHE 22 HA 0.10 0.26 0.85 -0.75 4.62 5.08 2eoiA6 PHE 22 HB2 0.06 -0.09 0.02 -0.04 3.15 3.09 2eoiA6 PHE 22 HB3 0.06 -0.01 0.11 -0.04 3.06 3.17 2eoiA6 PHE 22 HD2 0.05 -0.01 0.03 -0.04 7.28 7.31 2eoiA6 PHE 22 HE2 0.03 0.03 -0.00 -0.04 7.38 7.40 2eoiA6 PHE 22 HZ 0.03 0.03 -0.01 -0.04 7.32 7.32 2eoiA6 HIS 23 H 0.28 0.26 0.16 -0.55 8.41 8.57 2eoiA6 HIS 23 HA -0.07 0.09 0.39 -0.75 4.63 4.28 2eoiA6 HIS 23 HB2 -0.29 0.07 0.16 -0.04 3.26 3.17 2eoiA6 HIS 23 HB3 -0.15 0.03 0.06 -0.04 3.20 3.09 2eoiA6 HIS 23 HD2 -0.19 -0.21 0.00 -0.04 6.97 6.53 2eoiA6 HIS 23 HE1 -0.15 0.06 -0.02 -0.04 7.75 7.59 2eoiA6 SER 24 H 0.13 0.10 -0.17 -0.55 8.46 7.97 2eoiA6 SER 24 HA -0.02 0.08 0.30 -0.75 4.49 4.10 2eoiA6 SER 24 HB2 0.00 0.03 0.08 -0.04 3.95 4.03 2eoiA6 SER 24 HB3 0.08 -0.06 0.00 -0.04 3.93 3.91 2eoiA6 GLN 25 H 0.12 0.14 -0.40 -0.55 8.47 7.78 2eoiA6 GLN 25 HA 0.02 0.08 0.43 -0.75 4.36 4.14 2eoiA6 GLN 25 HB2 0.16 0.07 0.16 -0.04 2.15 2.50 2eoiA6 GLN 25 HB3 0.14 0.03 -0.02 -0.04 2.02 2.13 2eoiA6 GLN 25 HG2 0.13 -0.02 0.00 -0.04 2.40 2.47 2eoiA6 GLN 25 HG3 0.20 -0.03 0.05 -0.04 2.39 2.56 2eoiA6 GLN 25 HE21 0.10 -0.01 -0.01 -0.04 6.97 7.01 2eoiA6 GLN 25 HE22 0.09 0.04 -0.00 -0.04 7.69 7.77 2eoiA6 LEU 26 H -0.20 0.28 -0.01 -0.55 8.37 7.90 2eoiA6 LEU 26 HA -1.42 -0.01 0.31 -0.75 4.35 2.48 2eoiA6 LEU 26 HB2 -0.39 0.06 0.00 -0.04 1.64 1.27 2eoiA6 LEU 26 HB3 -0.14 0.11 0.19 -0.04 1.64 1.77 2eoiA6 LEU 26 HG -0.06 0.02 -0.32 -0.04 1.64 1.24 2eoiA6 LEU 26 HD13 -0.17 -0.03 -0.19 -0.04 0.93 0.50 2eoiA6 LEU 26 HD23 -0.30 0.01 -0.26 -0.04 0.89 0.30 2eoiA6 VAL 27 H 0.02 0.49 -0.17 -0.55 8.24 8.04 2eoiA6 VAL 27 HA 0.01 -0.02 0.33 -0.75 4.13 3.69 2eoiA6 VAL 27 HB -0.03 0.14 0.06 -0.04 2.12 2.24 2eoiA6 VAL 27 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2eoiA6 VAL 27 HG23 -0.02 -0.03 -0.04 -0.04 0.95 0.82 2eoiA6 ILE 28 H -0.05 0.36 -0.24 -0.55 8.25 7.78 2eoiA6 ILE 28 HA -0.02 0.01 0.44 -0.75 4.18 3.85 2eoiA6 ILE 28 HB -0.01 0.09 0.18 -0.04 1.89 2.12 2eoiA6 ILE 28 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.44 2eoiA6 ILE 28 HG13 -0.02 0.16 0.18 -0.04 1.21 1.48 2eoiA6 ILE 28 HG23 -0.00 -0.02 -0.00 -0.04 0.93 0.86 2eoiA6 ILE 28 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.77 2eoiA6 HIS 29 H -0.07 0.60 -0.08 -0.55 8.41 8.32 2eoiA6 HIS 29 HA -0.05 0.01 0.47 -0.75 4.63 4.31 2eoiA6 HIS 29 HB2 -0.05 -0.04 0.05 -0.04 3.26 3.19 2eoiA6 HIS 29 HB3 -0.46 0.15 0.22 -0.04 3.20 3.07 2eoiA6 HIS 29 HD2 0.12 -0.06 -0.12 -0.04 6.97 6.87 2eoiA6 HIS 29 HE1 0.11 0.05 -0.05 -0.04 7.75 7.82 2eoiA6 GLN 30 H 0.05 0.66 0.04 -0.55 8.47 8.67 2eoiA6 GLN 30 HA 0.21 -0.11 0.33 -0.75 4.36 4.04 2eoiA6 GLN 30 HB2 0.03 0.28 0.09 -0.04 2.15 2.51 2eoiA6 GLN 30 HB3 0.08 -0.03 0.07 -0.04 2.02 2.10 2eoiA6 GLN 30 HG2 0.18 -0.21 0.10 -0.04 2.40 2.42 2eoiA6 GLN 30 HG3 0.06 0.15 -0.04 -0.04 2.39 2.52 2eoiA6 GLN 30 HE21 0.04 -0.03 -0.16 -0.04 6.97 6.78 2eoiA6 GLN 30 HE22 0.08 0.03 -0.04 -0.04 7.69 7.72 2eoiA6 ARG 31 H -0.07 0.26 -1.11 -0.55 8.46 6.99 2eoiA6 ARG 31 HA -0.03 -0.02 0.44 -0.75 4.34 3.98 2eoiA6 ARG 31 HB2 -0.07 0.19 0.26 -0.04 1.90 2.24 2eoiA6 ARG 31 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.69 2eoiA6 ARG 31 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.58 2eoiA6 ARG 31 HG3 -0.03 0.14 0.12 -0.04 1.67 1.86 2eoiA6 ARG 31 HD2 -0.02 -0.08 0.07 -0.04 3.22 3.14 2eoiA6 ARG 31 HD3 -0.03 0.12 0.18 -0.04 3.22 3.45 2eoiA6 ILE 32 H -0.22 0.41 0.14 -0.55 8.25 8.03 2eoiA6 ILE 32 HA -0.14 -0.04 0.35 -0.75 4.18 3.60 2eoiA6 ILE 32 HB -0.23 -0.03 0.08 -0.04 1.89 1.67 2eoiA6 ILE 32 HG12 -1.06 0.16 -0.06 -0.04 1.49 0.49 2eoiA6 ILE 32 HG13 -0.90 0.06 -0.38 -0.04 1.21 -0.06 2eoiA6 ILE 32 HG23 -0.21 0.04 0.17 -0.04 0.93 0.89 2eoiA6 ILE 32 HD13 -0.57 -0.04 -0.05 -0.04 0.88 0.17 2eoiA6 HIS 33 H -0.30 0.14 -0.88 -0.55 8.41 6.82 2eoiA6 HIS 33 HA -0.04 0.05 0.47 -0.75 4.63 4.37 2eoiA6 HIS 33 HB2 -0.03 0.19 0.17 -0.04 3.26 3.55 2eoiA6 HIS 33 HB3 -0.01 -0.03 -0.00 -0.04 3.20 3.11 2eoiA6 HIS 33 HD2 -0.00 -0.06 0.05 -0.04 6.97 6.92 2eoiA6 HIS 33 HE1 0.08 0.04 -0.09 -0.04 7.75 7.73 2eoiA6 THR 34 H 0.05 0.25 0.20 -0.55 8.28 8.23 2eoiA6 THR 34 HA 0.03 -0.00 0.41 -0.75 4.39 4.07 2eoiA6 THR 34 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 2eoiA6 THR 34 HG23 0.03 -0.02 0.04 -0.04 1.22 1.23 2eoiA6 GLY 35 H -0.02 0.51 -0.08 -0.55 8.43 8.29 2eoiA6 GLY 35 HA2 -0.01 -0.09 0.27 -0.51 4.01 3.67 2eoiA6 GLY 35 HA3 -0.02 -0.12 0.25 -0.51 4.01 3.62 2eoiA6 GLU 36 H -0.01 0.06 -0.03 -0.55 8.60 8.07 2eoiA6 GLU 36 HA -0.00 -0.05 0.41 -0.75 4.29 3.90 2eoiA6 GLU 36 HB2 -0.01 0.08 0.11 -0.04 2.09 2.23 2eoiA6 GLU 36 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 2eoiA6 GLU 36 HG2 -0.00 -0.04 0.08 -0.04 2.34 2.34 2eoiA6 GLU 36 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 2eoiA6 ASN 37 H 0.01 -0.05 0.15 -0.55 8.53 8.09 2eoiA6 ASN 37 HA 0.01 0.12 0.43 -0.75 4.76 4.57 2eoiA6 ASN 37 HB2 0.01 -0.10 0.12 -0.04 2.88 2.87 2eoiA6 ASN 37 HB3 0.01 0.08 -0.01 -0.04 2.79 2.83 2eoiA6 ASN 37 HD21 0.00 -0.02 0.05 -0.04 7.03 7.02 2eoiA6 ASN 37 HD22 0.00 -0.06 0.09 -0.04 7.74 7.73 2eoiA6 PRO 38 HA 0.03 0.10 0.45 -0.51 4.44 4.51 2eoiA6 PRO 38 HB2 0.01 -0.05 -0.01 -0.04 2.28 2.19 2eoiA6 PRO 38 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2eoiA6 PRO 38 HG2 0.01 -0.02 0.16 -0.04 2.03 2.13 2eoiA6 PRO 38 HG3 0.01 0.02 0.11 -0.04 2.03 2.12 2eoiA6 PRO 38 HD2 0.01 -0.00 0.25 -0.04 3.68 3.89 2eoiA6 PRO 38 HD3 0.01 0.26 0.23 -0.04 3.65 4.11 2eoiA6 SER 39 H 0.03 0.19 0.10 -0.55 8.46 8.23 2eoiA6 SER 39 HA 0.01 0.17 0.92 -0.75 4.49 4.84 2eoiA6 SER 39 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 2eoiA6 SER 39 HB3 0.02 0.07 -0.07 -0.04 3.93 3.90 2eoiA6 GLY 40 H 0.01 0.30 -0.01 -0.55 8.43 8.17 2eoiA6 GLY 40 HA2 0.00 0.18 0.71 -0.51 4.01 4.38 2eoiA6 GLY 40 HA3 -0.00 0.02 0.20 -0.51 4.01 3.71 2eoiA6 PRO 41 HA 0.00 0.06 0.45 -0.51 4.44 4.44 2eoiA6 PRO 41 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 2eoiA6 PRO 41 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2eoiA6 PRO 41 HG2 -0.00 0.03 0.16 -0.04 2.03 2.18 2eoiA6 PRO 41 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2eoiA6 PRO 41 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 2eoiA6 PRO 41 HD3 0.00 0.14 0.14 -0.04 3.65 3.89 2eoiA6 SER 42 H 0.00 0.26 0.31 -0.55 8.46 8.48 2eoiA6 SER 42 HA -0.00 0.13 0.94 -0.75 4.49 4.81 2eoiA6 SER 42 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2eoiA6 SER 42 HB3 -0.00 0.01 -0.10 -0.04 3.93 3.80 2eoiA6 SER 43 H -0.00 0.10 0.13 -0.55 8.46 8.15 2eoiA6 SER 43 HA 0.00 0.07 0.41 -0.75 4.49 4.22 2eoiA6 SER 43 HB2 -0.00 0.03 0.11 -0.04 3.95 4.05 2eoiA6 SER 43 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 2eoiA6 GLY 44 H 0.00 0.10 0.08 -0.55 8.43 8.06 2eoiA6 GLY 44 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 2eoiA6 GLY 44 HA3 0.00 0.08 0.19 -0.51 4.01 3.76