============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 13 0.840 5.581 8.185 4.640 -99.200 -91.000 PHE 22 1.000 0.627 4.039 9.426 -99.200 -91.000 HIS 25 0.900 8.585 4.286 2.125 -99.200 -91.000 HIS 27 0.900 3.123 3.136 12.046 -99.200 -91.000 HIS 31 0.900 -1.622 -0.234 8.379 -99.200 -91.000 HIS 35 0.900 -3.905 -3.320 5.800 -99.200 -91.000 PHE 36 1.000 0.297 -11.347 0.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eooA9 GLY 1 HA2 -0.00 0.02 0.17 -0.51 4.01 3.68 2eooA9 GLY 1 HA3 -0.00 -0.02 0.18 -0.51 4.01 3.66 2eooA9 SER 2 H -0.00 0.14 0.07 -0.55 8.46 8.12 2eooA9 SER 2 HA -0.00 0.03 0.31 -0.75 4.49 4.08 2eooA9 SER 2 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 2eooA9 SER 2 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2eooA9 SER 3 H 0.00 0.04 -0.38 -0.55 8.46 7.57 2eooA9 SER 3 HA 0.00 -0.05 0.32 -0.75 4.49 4.01 2eooA9 SER 3 HB2 0.00 0.02 0.00 -0.04 3.95 3.93 2eooA9 SER 3 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 2eooA9 GLY 4 H -0.00 0.36 -0.30 -0.55 8.43 7.95 2eooA9 GLY 4 HA2 -0.00 -0.07 0.37 -0.51 4.01 3.80 2eooA9 GLY 4 HA3 -0.00 0.15 0.67 -0.51 4.01 4.32 2eooA9 SER 5 H -0.01 0.09 0.13 -0.55 8.46 8.13 2eooA9 SER 5 HA 0.00 0.19 0.82 -0.75 4.49 4.75 2eooA9 SER 5 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 2eooA9 SER 5 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 2eooA9 SER 6 H 0.01 0.14 0.14 -0.55 8.46 8.21 2eooA9 SER 6 HA 0.01 0.21 0.89 -0.75 4.49 4.84 2eooA9 SER 6 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 2eooA9 SER 6 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.88 2eooA9 GLY 7 H 0.01 0.27 0.02 -0.55 8.43 8.18 2eooA9 GLY 7 HA2 0.02 -0.01 0.48 -0.51 4.01 3.99 2eooA9 GLY 7 HA3 0.00 0.08 0.18 -0.51 4.01 3.77 2eooA9 SER 8 H 0.02 0.12 0.05 -0.55 8.46 8.11 2eooA9 SER 8 HA 0.01 0.05 0.36 -0.75 4.49 4.16 2eooA9 SER 8 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2eooA9 SER 8 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 2eooA9 GLY 9 H 0.01 0.06 -0.35 -0.55 8.43 7.60 2eooA9 GLY 9 HA2 -0.01 0.14 0.29 -0.51 4.01 3.92 2eooA9 GLY 9 HA3 -0.00 0.05 0.44 -0.51 4.01 3.99 2eooA9 GLU 10 H -0.01 0.11 0.04 -0.55 8.60 8.20 2eooA9 GLU 10 HA -0.03 0.08 0.45 -0.75 4.29 4.03 2eooA9 GLU 10 HB2 -0.02 0.02 0.10 -0.04 2.09 2.16 2eooA9 GLU 10 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.02 2eooA9 GLU 10 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2eooA9 GLU 10 HG3 -0.07 -0.01 -0.17 -0.04 2.34 2.05 2eooA9 ARG 11 H -0.05 0.19 0.09 -0.55 8.46 8.14 2eooA9 ARG 11 HA -0.04 0.23 0.91 -0.75 4.34 4.68 2eooA9 ARG 11 HB2 -0.06 -0.07 0.01 -0.04 1.90 1.73 2eooA9 ARG 11 HB3 -0.04 0.06 -0.13 -0.04 1.80 1.65 2eooA9 ARG 11 HG2 -0.05 -0.02 0.13 -0.04 1.67 1.70 2eooA9 ARG 11 HG3 -0.06 -0.01 0.09 -0.04 1.67 1.65 2eooA9 ARG 11 HD2 -0.07 -0.03 -0.04 -0.04 3.22 3.04 2eooA9 ARG 11 HD3 -0.04 0.09 -0.03 -0.04 3.22 3.20 2eooA9 PRO 12 HA -0.16 0.11 0.40 -0.51 4.44 4.28 2eooA9 PRO 12 HB2 -0.63 0.02 -0.03 -0.04 2.28 1.60 2eooA9 PRO 12 HB3 -0.25 0.03 0.05 -0.04 2.02 1.81 2eooA9 PRO 12 HG2 -1.11 -0.01 -0.05 -0.04 2.03 0.82 2eooA9 PRO 12 HG3 -0.31 0.04 -0.03 -0.04 2.03 1.70 2eooA9 PRO 12 HD2 -0.12 0.24 0.14 -0.04 3.68 3.90 2eooA9 PRO 12 HD3 -0.13 0.07 -0.36 -0.04 3.65 3.19 2eooA9 TYR 13 H -0.13 0.17 -0.39 -0.55 8.29 7.38 2eooA9 TYR 13 HA 0.08 0.22 0.86 -0.75 4.56 4.96 2eooA9 TYR 13 HB2 0.17 -0.04 0.18 -0.04 3.06 3.33 2eooA9 TYR 13 HB3 0.18 -0.02 0.05 -0.04 2.98 3.14 2eooA9 TYR 13 HD2 0.14 0.10 -0.21 -0.04 7.15 7.14 2eooA9 TYR 13 HE2 0.17 0.07 -0.21 -0.04 6.85 6.84 2eooA9 GLY 14 H 0.05 0.29 -0.20 -0.55 8.43 8.02 2eooA9 GLY 14 HA2 -0.13 0.29 1.00 -0.51 4.01 4.66 2eooA9 GLY 14 HA3 -0.04 0.05 0.27 -0.51 4.01 3.77 2eooA9 CYS 15 H 0.02 0.49 0.15 -0.55 8.50 8.61 2eooA9 CYS 15 HA 0.14 0.01 0.36 -0.75 4.58 4.34 2eooA9 CYS 15 HB2 0.38 0.11 0.14 -0.04 2.97 3.55 2eooA9 CYS 15 HB3 0.20 -0.12 0.20 -0.04 2.97 3.21 2eooA9 ASN 16 H 0.09 0.02 0.23 -0.55 8.53 8.33 2eooA9 ASN 16 HA 0.03 0.30 0.89 -0.75 4.76 5.22 2eooA9 ASN 16 HB2 0.04 0.03 0.05 -0.04 2.88 2.96 2eooA9 ASN 16 HB3 0.03 -0.02 0.06 -0.04 2.79 2.83 2eooA9 ASN 16 HD21 0.01 0.04 -0.01 -0.04 7.03 7.04 2eooA9 ASN 16 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 2eooA9 GLU 17 H 0.05 -0.04 0.16 -0.55 8.60 8.23 2eooA9 GLU 17 HA -0.04 0.13 0.35 -0.75 4.29 3.98 2eooA9 GLU 17 HB2 0.00 -0.06 0.18 -0.04 2.09 2.17 2eooA9 GLU 17 HB3 -0.31 -0.03 0.02 -0.04 1.99 1.63 2eooA9 GLU 17 HG2 -0.14 0.08 0.06 -0.04 2.34 2.30 2eooA9 GLU 17 HG3 -0.05 0.01 0.06 -0.04 2.34 2.33 2eooA9 CYS 18 H 0.05 -0.24 -0.45 -0.55 8.50 7.32 2eooA9 CYS 18 HA -0.02 0.27 0.90 -0.75 4.58 4.97 2eooA9 CYS 18 HB2 0.08 0.05 -0.03 -0.04 2.97 3.02 2eooA9 CYS 18 HB3 -0.11 -0.02 -0.12 -0.04 2.97 2.67 2eooA9 GLY 19 H 0.11 -0.27 -0.28 -0.55 8.43 7.44 2eooA9 GLY 19 HA2 -0.00 0.35 0.23 -0.51 4.01 4.08 2eooA9 GLY 19 HA3 -0.00 0.23 0.85 -0.51 4.01 4.58 2eooA9 LYS 20 H -0.03 0.06 0.07 -0.55 8.42 7.97 2eooA9 LYS 20 HA -0.27 0.23 0.93 -0.75 4.32 4.45 2eooA9 LYS 20 HB2 -0.14 -0.03 -0.15 -0.04 1.87 1.51 2eooA9 LYS 20 HB3 -0.60 -0.07 -0.01 -0.04 1.79 1.07 2eooA9 LYS 20 HG2 -0.69 0.06 -0.05 -0.04 1.46 0.74 2eooA9 LYS 20 HG3 -0.26 0.06 0.09 -0.04 1.46 1.30 2eooA9 LYS 20 HD2 0.02 -0.00 -0.08 -0.04 1.69 1.59 2eooA9 LYS 20 HD3 -0.13 -0.04 -0.04 -0.04 1.68 1.42 2eooA9 LYS 20 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 2eooA9 LYS 20 HE3 0.11 -0.01 -0.02 -0.04 2.99 3.03 2eooA9 ASN 21 H -0.51 0.18 0.17 -0.55 8.53 7.82 2eooA9 ASN 21 HA -0.45 0.39 1.10 -0.75 4.76 5.04 2eooA9 ASN 21 HB2 -0.16 -0.02 0.00 -0.04 2.88 2.66 2eooA9 ASN 21 HB3 -0.19 0.04 -0.03 -0.04 2.79 2.57 2eooA9 ASN 21 HD21 -0.08 0.01 -0.12 -0.04 7.03 6.79 2eooA9 ASN 21 HD22 -0.08 0.02 -0.11 -0.04 7.74 7.54 2eooA9 PHE 22 H -0.07 0.37 0.27 -0.55 8.34 8.36 2eooA9 PHE 22 HA 0.02 0.17 0.71 -0.75 4.62 4.76 2eooA9 PHE 22 HB2 -0.01 0.01 0.04 -0.04 3.15 3.14 2eooA9 PHE 22 HB3 -0.00 -0.12 0.14 -0.04 3.06 3.04 2eooA9 PHE 22 HD2 -0.36 -0.02 -0.02 -0.04 7.28 6.84 2eooA9 PHE 22 HE2 -0.39 -0.01 -0.08 -0.04 7.38 6.86 2eooA9 PHE 22 HZ -1.28 -0.00 -0.11 -0.04 7.32 5.88 2eooA9 GLY 23 H 0.29 0.19 0.15 -0.55 8.43 8.52 2eooA9 GLY 23 HA2 0.22 0.26 0.85 -0.51 4.01 4.83 2eooA9 GLY 23 HA3 0.16 0.04 0.41 -0.51 4.01 4.12 2eooA9 ARG 24 H 0.29 0.17 -0.31 -0.55 8.46 8.06 2eooA9 ARG 24 HA 0.15 0.21 0.64 -0.75 4.34 4.58 2eooA9 ARG 24 HB2 -0.04 -0.17 0.09 -0.04 1.90 1.74 2eooA9 ARG 24 HB3 0.06 0.26 0.04 -0.04 1.80 2.11 2eooA9 ARG 24 HG2 0.14 -0.03 -0.14 -0.04 1.67 1.61 2eooA9 ARG 24 HG3 0.04 -0.23 0.10 -0.04 1.67 1.54 2eooA9 ARG 24 HD2 -0.03 0.08 0.02 -0.04 3.22 3.25 2eooA9 ARG 24 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.12 2eooA9 HIS 25 H -0.20 0.27 0.13 -0.55 8.41 8.07 2eooA9 HIS 25 HA -1.50 0.14 0.42 -0.75 4.63 2.93 2eooA9 HIS 25 HB2 -0.10 0.06 0.09 -0.04 3.26 3.27 2eooA9 HIS 25 HB3 -0.14 0.01 0.07 -0.04 3.20 3.10 2eooA9 HIS 25 HD2 0.21 0.03 0.02 -0.04 6.97 7.19 2eooA9 HIS 25 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 2eooA9 SER 26 H -0.19 -0.04 -0.48 -0.55 8.46 7.21 2eooA9 SER 26 HA -0.19 0.22 0.67 -0.75 4.49 4.43 2eooA9 SER 26 HB2 -0.08 -0.03 0.07 -0.04 3.95 3.86 2eooA9 SER 26 HB3 -0.08 0.08 0.03 -0.04 3.93 3.92 2eooA9 HIS 27 H -0.09 0.06 -0.03 -0.55 8.41 7.80 2eooA9 HIS 27 HA -0.29 0.08 0.33 -0.75 4.63 4.00 2eooA9 HIS 27 HB2 -0.18 -0.00 0.12 -0.04 3.26 3.16 2eooA9 HIS 27 HB3 -0.31 0.01 0.09 -0.04 3.20 2.94 2eooA9 HIS 27 HD2 -0.50 -0.08 0.06 -0.04 6.97 6.41 2eooA9 HIS 27 HE1 0.22 0.07 0.02 -0.04 7.75 8.01 2eooA9 LEU 28 H -0.32 0.23 -0.42 -0.55 8.37 7.31 2eooA9 LEU 28 HA -0.43 0.07 0.30 -0.75 4.35 3.54 2eooA9 LEU 28 HB2 0.23 0.03 0.03 -0.04 1.64 1.88 2eooA9 LEU 28 HB3 -0.22 0.06 -0.04 -0.04 1.64 1.40 2eooA9 LEU 28 HG 0.05 0.02 -0.23 -0.04 1.64 1.44 2eooA9 LEU 28 HD13 0.36 0.00 -0.05 -0.04 0.93 1.20 2eooA9 LEU 28 HD23 0.19 0.00 -0.06 -0.04 0.89 0.98 2eooA9 ILE 29 H -0.26 0.26 -0.45 -0.55 8.25 7.26 2eooA9 ILE 29 HA -0.13 0.06 0.45 -0.75 4.18 3.81 2eooA9 ILE 29 HB -0.17 0.11 0.29 -0.04 1.89 2.09 2eooA9 ILE 29 HG12 -0.44 0.17 0.18 -0.04 1.49 1.36 2eooA9 ILE 29 HG13 -0.24 -0.04 0.12 -0.04 1.21 1.01 2eooA9 ILE 29 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.69 2eooA9 ILE 29 HD13 -0.16 -0.01 0.03 -0.04 0.88 0.69 2eooA9 GLU 30 H -0.12 0.40 0.06 -0.55 8.60 8.39 2eooA9 GLU 30 HA -0.08 0.03 0.36 -0.75 4.29 3.85 2eooA9 GLU 30 HB2 -0.07 0.05 0.08 -0.04 2.09 2.11 2eooA9 GLU 30 HB3 -0.06 0.02 0.01 -0.04 1.99 1.92 2eooA9 GLU 30 HG2 -0.07 0.00 0.05 -0.04 2.34 2.29 2eooA9 GLU 30 HG3 -0.08 -0.00 0.02 -0.04 2.34 2.23 2eooA9 HIS 31 H -0.09 0.39 -0.61 -0.55 8.41 7.55 2eooA9 HIS 31 HA -0.14 0.03 0.48 -0.75 4.63 4.25 2eooA9 HIS 31 HB2 -0.30 -0.03 0.04 -0.04 3.26 2.94 2eooA9 HIS 31 HB3 -0.38 0.12 0.10 -0.04 3.20 2.99 2eooA9 HIS 31 HD2 0.19 0.04 -0.08 -0.04 6.97 7.07 2eooA9 HIS 31 HE1 0.22 0.04 -0.06 -0.04 7.75 7.91 2eooA9 LEU 32 H -0.13 0.54 -0.14 -0.55 8.37 8.09 2eooA9 LEU 32 HA -0.41 -0.00 0.57 -0.75 4.35 3.75 2eooA9 LEU 32 HB2 -0.07 0.17 0.28 -0.04 1.64 1.98 2eooA9 LEU 32 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.60 2eooA9 LEU 32 HG 0.10 0.07 0.09 -0.04 1.64 1.86 2eooA9 LEU 32 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 2eooA9 LEU 32 HD23 0.16 -0.04 0.08 -0.04 0.89 1.05 2eooA9 LYS 33 H -0.15 0.34 -0.38 -0.55 8.42 7.68 2eooA9 LYS 33 HA -0.04 0.06 0.44 -0.75 4.32 4.04 2eooA9 LYS 33 HB2 -0.06 0.12 0.09 -0.04 1.87 1.99 2eooA9 LYS 33 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.74 2eooA9 LYS 33 HG2 -0.09 0.15 0.05 -0.04 1.46 1.53 2eooA9 LYS 33 HG3 -0.06 -0.06 0.00 -0.04 1.46 1.30 2eooA9 LYS 33 HD2 -0.08 0.00 -0.09 -0.04 1.69 1.47 2eooA9 LYS 33 HD3 -0.08 -0.03 -0.16 -0.04 1.68 1.37 2eooA9 LYS 33 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.89 2eooA9 LYS 33 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.83 2eooA9 ARG 34 H -0.18 0.30 -0.22 -0.55 8.46 7.81 2eooA9 ARG 34 HA -0.01 0.02 0.42 -0.75 4.34 4.01 2eooA9 ARG 34 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 2eooA9 ARG 34 HB3 -0.11 0.06 0.15 -0.04 1.80 1.86 2eooA9 ARG 34 HG2 -0.61 0.23 0.14 -0.04 1.67 1.38 2eooA9 ARG 34 HG3 -0.02 0.01 -0.33 -0.04 1.67 1.30 2eooA9 ARG 34 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 2eooA9 ARG 34 HD3 -0.07 0.00 0.02 -0.04 3.22 3.13 2eooA9 HIS 35 H -0.34 0.22 -0.24 -0.55 8.41 7.51 2eooA9 HIS 35 HA -0.02 0.01 0.29 -0.75 4.63 4.16 2eooA9 HIS 35 HB2 -0.02 0.17 0.08 -0.04 3.26 3.46 2eooA9 HIS 35 HB3 0.01 0.03 0.01 -0.04 3.20 3.19 2eooA9 HIS 35 HD2 -0.06 -0.05 0.06 -0.04 6.97 6.87 2eooA9 HIS 35 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 2eooA9 PHE 36 H 0.20 0.17 -0.60 -0.55 8.34 7.56 2eooA9 PHE 36 HA 0.02 0.03 0.37 -0.75 4.62 4.29 2eooA9 PHE 36 HB2 -0.00 -0.01 0.12 -0.04 3.15 3.21 2eooA9 PHE 36 HB3 -0.01 0.05 0.14 -0.04 3.06 3.21 2eooA9 PHE 36 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.21 2eooA9 PHE 36 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 2eooA9 PHE 36 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 2eooA9 ARG 37 H 0.13 0.26 -0.00 -0.55 8.46 8.29 2eooA9 ARG 37 HA -0.10 0.00 0.38 -0.75 4.34 3.87 2eooA9 ARG 37 HB2 0.05 -0.04 0.10 -0.04 1.90 1.97 2eooA9 ARG 37 HB3 0.03 -0.01 0.20 -0.04 1.80 1.97 2eooA9 ARG 37 HG2 -0.02 -0.01 -0.31 -0.04 1.67 1.30 2eooA9 ARG 37 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.58 2eooA9 ARG 37 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 2eooA9 ARG 37 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2eooA9 GLU 38 H 0.02 0.55 0.02 -0.55 8.60 8.64 2eooA9 GLU 38 HA 0.00 -0.15 0.32 -0.75 4.29 3.71 2eooA9 GLU 38 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.08 2eooA9 GLU 38 HB3 0.05 0.14 0.07 -0.04 1.99 2.21 2eooA9 GLU 38 HG2 0.02 -0.06 -0.09 -0.04 2.34 2.17 2eooA9 GLU 38 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 2eooA9 LYS 39 H -0.02 0.03 0.13 -0.55 8.42 8.00 2eooA9 LYS 39 HA -0.04 0.22 0.86 -0.75 4.32 4.60 2eooA9 LYS 39 HB2 -0.05 -0.08 0.14 -0.04 1.87 1.84 2eooA9 LYS 39 HB3 -0.08 0.25 0.03 -0.04 1.79 1.95 2eooA9 LYS 39 HG2 -0.04 0.04 0.04 -0.04 1.46 1.46 2eooA9 LYS 39 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.29 2eooA9 LYS 39 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 2eooA9 LYS 39 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.56 2eooA9 LYS 39 HE2 -0.03 0.02 0.04 -0.04 2.99 2.99 2eooA9 LYS 39 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 2eooA9 SER 40 H -0.01 0.13 -0.20 -0.55 8.46 7.83 2eooA9 SER 40 HA -0.01 0.06 0.37 -0.75 4.49 4.17 2eooA9 SER 40 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2eooA9 SER 40 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.93 2eooA9 SER 41 H -0.01 0.05 -0.05 -0.55 8.46 7.91 2eooA9 SER 41 HA -0.01 0.15 0.67 -0.75 4.49 4.54 2eooA9 SER 41 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 2eooA9 SER 41 HB3 -0.01 0.06 0.03 -0.04 3.93 3.96 2eooA9 GLY 42 H -0.02 0.09 -0.03 -0.55 8.43 7.93 2eooA9 GLY 42 HA2 -0.03 0.09 0.20 -0.51 4.01 3.76 2eooA9 GLY 42 HA3 -0.02 0.15 0.81 -0.51 4.01 4.44 2eooA9 PRO 43 HA -0.02 0.19 0.44 -0.51 4.44 4.54 2eooA9 PRO 43 HB2 -0.01 -0.09 0.01 -0.04 2.28 2.16 2eooA9 PRO 43 HB3 -0.02 0.09 0.12 -0.04 2.02 2.16 2eooA9 PRO 43 HG2 -0.01 -0.09 0.14 -0.04 2.03 2.02 2eooA9 PRO 43 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 2eooA9 PRO 43 HD2 -0.02 0.16 0.25 -0.04 3.68 4.02 2eooA9 PRO 43 HD3 -0.03 0.18 0.19 -0.04 3.65 3.95 2eooA9 SER 44 H -0.01 0.13 -0.10 -0.55 8.46 7.93 2eooA9 SER 44 HA -0.01 -0.04 0.24 -0.75 4.49 3.93 2eooA9 SER 44 HB2 -0.01 0.18 -0.24 -0.04 3.95 3.84 2eooA9 SER 44 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2eooA9 SER 45 H -0.00 -0.03 -0.43 -0.55 8.46 7.44 2eooA9 SER 45 HA 0.00 0.15 0.30 -0.75 4.49 4.19 2eooA9 SER 45 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 2eooA9 SER 45 HB3 0.00 -0.07 -0.03 -0.04 3.93 3.78 2eooA9 GLY 46 H -0.00 -0.06 -0.48 -0.55 8.43 7.34 2eooA9 GLY 46 HA2 -0.00 -0.03 0.11 -0.51 4.01 3.58 2eooA9 GLY 46 HA3 -0.00 0.16 0.11 -0.51 4.01 3.77