============================================================================= 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 5.870 8.153 5.634 -99.200 -91.000 PHE 22 1.000 0.854 3.611 9.546 -99.200 -91.000 HIS 25 0.900 9.776 3.554 3.237 -99.200 -91.000 HIS 27 0.900 6.094 3.521 12.975 -99.200 -91.000 HIS 31 0.900 -1.142 -0.125 8.324 -99.200 -91.000 HIS 35 0.900 -3.949 -2.881 5.557 -99.200 -91.000 PHE 36 1.000 0.804 -9.716 -0.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eooA12 GLY 1 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.63 2eooA12 GLY 1 HA3 -0.00 -0.11 0.20 -0.51 4.01 3.60 2eooA12 SER 2 H -0.00 0.12 -0.01 -0.55 8.46 8.02 2eooA12 SER 2 HA -0.00 0.06 0.50 -0.75 4.49 4.29 2eooA12 SER 2 HB2 -0.00 0.23 -0.05 -0.04 3.95 4.09 2eooA12 SER 2 HB3 -0.00 -0.06 -0.00 -0.04 3.93 3.83 2eooA12 SER 3 H -0.00 0.32 0.19 -0.55 8.46 8.42 2eooA12 SER 3 HA -0.00 0.09 0.50 -0.75 4.49 4.32 2eooA12 SER 3 HB2 -0.00 0.13 -0.25 -0.04 3.95 3.79 2eooA12 SER 3 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.82 2eooA12 GLY 4 H -0.00 0.10 0.12 -0.55 8.43 8.11 2eooA12 GLY 4 HA2 -0.00 0.11 0.38 -0.51 4.01 3.98 2eooA12 GLY 4 HA3 -0.00 0.10 0.41 -0.51 4.01 4.01 2eooA12 SER 5 H -0.00 0.09 0.13 -0.55 8.46 8.14 2eooA12 SER 5 HA -0.00 0.05 0.29 -0.75 4.49 4.08 2eooA12 SER 5 HB2 -0.00 -0.07 -0.07 -0.04 3.95 3.76 2eooA12 SER 5 HB3 -0.00 0.17 0.09 -0.04 3.93 4.15 2eooA12 SER 6 H -0.00 0.01 -0.31 -0.55 8.46 7.61 2eooA12 SER 6 HA -0.00 0.16 0.74 -0.75 4.49 4.63 2eooA12 SER 6 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.89 2eooA12 SER 6 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.89 2eooA12 GLY 7 H -0.00 0.32 0.14 -0.55 8.43 8.34 2eooA12 GLY 7 HA2 -0.01 0.11 0.65 -0.51 4.01 4.25 2eooA12 GLY 7 HA3 -0.01 0.04 0.15 -0.51 4.01 3.68 2eooA12 SER 8 H -0.01 0.22 0.10 -0.55 8.46 8.22 2eooA12 SER 8 HA -0.00 0.14 0.95 -0.75 4.49 4.83 2eooA12 SER 8 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2eooA12 SER 8 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.85 2eooA12 GLY 9 H -0.00 0.14 0.08 -0.55 8.43 8.10 2eooA12 GLY 9 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.84 2eooA12 GLY 9 HA3 -0.00 0.09 0.41 -0.51 4.01 4.00 2eooA12 GLU 10 H -0.01 0.10 0.01 -0.55 8.60 8.16 2eooA12 GLU 10 HA -0.01 0.08 0.39 -0.75 4.29 4.00 2eooA12 GLU 10 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2eooA12 GLU 10 HB3 -0.01 -0.03 0.17 -0.04 1.99 2.07 2eooA12 GLU 10 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.28 2eooA12 GLU 10 HG3 -0.01 0.21 -0.13 -0.04 2.34 2.37 2eooA12 ARG 11 H -0.00 0.39 0.26 -0.55 8.46 8.56 2eooA12 ARG 11 HA 0.01 0.04 0.28 -0.75 4.34 3.91 2eooA12 ARG 11 HB2 0.05 -0.01 0.05 -0.04 1.90 1.95 2eooA12 ARG 11 HB3 0.01 0.10 0.14 -0.04 1.80 2.00 2eooA12 ARG 11 HG2 0.02 -0.03 -0.16 -0.04 1.67 1.45 2eooA12 ARG 11 HG3 0.01 -0.12 -0.10 -0.04 1.67 1.42 2eooA12 ARG 11 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.16 2eooA12 ARG 11 HD3 -0.01 0.09 0.11 -0.04 3.22 3.37 2eooA12 PRO 12 HA -0.12 0.18 0.52 -0.51 4.44 4.50 2eooA12 PRO 12 HB2 -0.72 0.02 -0.01 -0.04 2.28 1.53 2eooA12 PRO 12 HB3 -0.21 0.05 0.12 -0.04 2.02 1.95 2eooA12 PRO 12 HG2 -0.11 -0.05 0.15 -0.04 2.03 1.98 2eooA12 PRO 12 HG3 -0.06 0.07 0.11 -0.04 2.03 2.11 2eooA12 PRO 12 HD2 0.07 0.12 0.25 -0.04 3.68 4.08 2eooA12 PRO 12 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 2eooA12 TYR 13 H 0.04 0.21 -0.02 -0.55 8.29 7.97 2eooA12 TYR 13 HA 0.08 0.20 0.53 -0.75 4.56 4.63 2eooA12 TYR 13 HB2 0.22 -0.09 0.01 -0.04 3.06 3.16 2eooA12 TYR 13 HB3 0.17 -0.00 0.08 -0.04 2.98 3.19 2eooA12 TYR 13 HD2 0.05 0.18 -0.13 -0.04 7.15 7.22 2eooA12 TYR 13 HE2 0.10 0.09 -0.09 -0.04 6.85 6.91 2eooA12 GLY 14 H 0.05 0.31 -1.15 -0.55 8.43 7.10 2eooA12 GLY 14 HA2 0.03 -0.11 0.30 -0.51 4.01 3.72 2eooA12 GLY 14 HA3 0.03 0.12 0.14 -0.51 4.01 3.79 2eooA12 CYS 15 H 0.06 0.30 0.12 -0.55 8.50 8.43 2eooA12 CYS 15 HA 0.16 0.08 0.53 -0.75 4.58 4.60 2eooA12 CYS 15 HB2 0.41 0.13 0.17 -0.04 2.97 3.64 2eooA12 CYS 15 HB3 0.18 -0.06 0.26 -0.04 2.97 3.31 2eooA12 ASN 16 H 0.10 0.07 0.19 -0.55 8.53 8.34 2eooA12 ASN 16 HA 0.03 0.25 0.80 -0.75 4.76 5.09 2eooA12 ASN 16 HB2 0.03 0.08 -0.06 -0.04 2.88 2.89 2eooA12 ASN 16 HB3 0.03 -0.04 0.08 -0.04 2.79 2.82 2eooA12 ASN 16 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 2eooA12 ASN 16 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 2eooA12 GLU 17 H 0.04 -0.02 0.13 -0.55 8.60 8.21 2eooA12 GLU 17 HA -0.06 0.10 0.34 -0.75 4.29 3.91 2eooA12 GLU 17 HB2 -0.24 -0.12 0.10 -0.04 2.09 1.79 2eooA12 GLU 17 HB3 -0.31 0.11 0.03 -0.04 1.99 1.77 2eooA12 GLU 17 HG2 0.06 -0.13 0.15 -0.04 2.34 2.38 2eooA12 GLU 17 HG3 0.10 0.06 0.06 -0.04 2.34 2.52 2eooA12 CYS 18 H -0.01 -0.18 -0.32 -0.55 8.50 7.44 2eooA12 CYS 18 HA -0.06 0.27 0.89 -0.75 4.58 4.93 2eooA12 CYS 18 HB2 0.10 0.06 -0.04 -0.04 2.97 3.05 2eooA12 CYS 18 HB3 -0.17 -0.00 -0.08 -0.04 2.97 2.67 2eooA12 GLY 19 H 0.10 -0.25 -0.25 -0.55 8.43 7.48 2eooA12 GLY 19 HA2 0.01 0.27 0.23 -0.51 4.01 4.02 2eooA12 GLY 19 HA3 0.01 0.23 0.87 -0.51 4.01 4.61 2eooA12 LYS 20 H 0.03 0.01 0.06 -0.55 8.42 7.96 2eooA12 LYS 20 HA -0.22 0.19 0.92 -0.75 4.32 4.46 2eooA12 LYS 20 HB2 -0.19 -0.10 0.05 -0.04 1.87 1.58 2eooA12 LYS 20 HB3 -0.70 0.07 -0.03 -0.04 1.79 1.09 2eooA12 LYS 20 HG2 -0.11 0.07 -0.01 -0.04 1.46 1.36 2eooA12 LYS 20 HG3 0.03 0.00 -0.43 -0.04 1.46 1.02 2eooA12 LYS 20 HD2 0.25 -0.04 -0.08 -0.04 1.69 1.78 2eooA12 LYS 20 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 2eooA12 LYS 20 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 2eooA12 LYS 20 HE3 0.13 0.01 -0.09 -0.04 2.99 3.00 2eooA12 ASN 21 H -0.32 0.18 0.11 -0.55 8.53 7.96 2eooA12 ASN 21 HA -0.20 0.09 0.59 -0.75 4.76 4.49 2eooA12 ASN 21 HB2 -0.06 0.01 0.00 -0.04 2.88 2.79 2eooA12 ASN 21 HB3 -0.09 0.03 0.03 -0.04 2.79 2.72 2eooA12 ASN 21 HD21 -0.07 0.02 0.01 -0.04 7.03 6.96 2eooA12 ASN 21 HD22 -0.08 0.03 0.02 -0.04 7.74 7.67 2eooA12 PHE 22 H 0.11 0.16 0.03 -0.55 8.34 8.09 2eooA12 PHE 22 HA 0.03 0.19 0.70 -0.75 4.62 4.78 2eooA12 PHE 22 HB2 -0.04 0.05 -0.04 -0.04 3.15 3.09 2eooA12 PHE 22 HB3 -0.02 -0.21 0.12 -0.04 3.06 2.90 2eooA12 PHE 22 HD2 0.01 0.02 -0.02 -0.04 7.28 7.26 2eooA12 PHE 22 HE2 -0.28 -0.02 -0.02 -0.04 7.38 7.02 2eooA12 PHE 22 HZ -1.53 -0.02 -0.06 -0.04 7.32 5.66 2eooA12 GLY 23 H 0.12 0.05 0.19 -0.55 8.43 8.25 2eooA12 GLY 23 HA2 0.21 0.23 0.96 -0.51 4.01 4.90 2eooA12 GLY 23 HA3 0.04 0.06 0.31 -0.51 4.01 3.91 2eooA12 ARG 24 H -0.28 -0.05 0.17 -0.55 8.46 7.75 2eooA12 ARG 24 HA -0.27 0.28 0.93 -0.75 4.34 4.52 2eooA12 ARG 24 HB2 -0.62 -0.08 0.13 -0.04 1.90 1.29 2eooA12 ARG 24 HB3 -0.26 -0.05 0.11 -0.04 1.80 1.56 2eooA12 ARG 24 HG2 -0.20 0.13 -0.10 -0.04 1.67 1.45 2eooA12 ARG 24 HG3 -0.49 0.00 0.00 -0.04 1.67 1.14 2eooA12 ARG 24 HD2 -0.16 0.00 0.04 -0.04 3.22 3.06 2eooA12 ARG 24 HD3 -0.17 0.08 0.01 -0.04 3.22 3.09 2eooA12 HIS 25 H -0.10 0.23 0.16 -0.55 8.41 8.15 2eooA12 HIS 25 HA -0.20 0.14 0.38 -0.75 4.63 4.19 2eooA12 HIS 25 HB2 0.16 0.09 0.12 -0.04 3.26 3.59 2eooA12 HIS 25 HB3 -0.01 -0.05 0.16 -0.04 3.20 3.25 2eooA12 HIS 25 HD2 0.18 0.04 0.00 -0.04 6.97 7.15 2eooA12 HIS 25 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 2eooA12 SER 26 H 0.01 0.09 -0.05 -0.55 8.46 7.97 2eooA12 SER 26 HA -0.03 0.11 0.39 -0.75 4.49 4.21 2eooA12 SER 26 HB2 0.01 0.08 0.01 -0.04 3.95 4.01 2eooA12 SER 26 HB3 0.04 0.06 0.11 -0.04 3.93 4.09 2eooA12 HIS 27 H -0.05 0.01 -0.23 -0.55 8.41 7.60 2eooA12 HIS 27 HA -0.25 0.06 0.30 -0.75 4.63 3.98 2eooA12 HIS 27 HB2 -0.27 0.00 0.13 -0.04 3.26 3.08 2eooA12 HIS 27 HB3 -0.44 0.09 -0.02 -0.04 3.20 2.79 2eooA12 HIS 27 HD2 -0.10 -0.05 0.01 -0.04 6.97 6.80 2eooA12 HIS 27 HE1 0.01 0.06 0.03 -0.04 7.75 7.81 2eooA12 LEU 28 H -0.36 0.29 -0.41 -0.55 8.37 7.34 2eooA12 LEU 28 HA -0.77 0.06 0.42 -0.75 4.35 3.31 2eooA12 LEU 28 HB2 0.09 -0.01 0.09 -0.04 1.64 1.77 2eooA12 LEU 28 HB3 -0.14 0.13 0.18 -0.04 1.64 1.77 2eooA12 LEU 28 HG 0.01 -0.00 -0.30 -0.04 1.64 1.31 2eooA12 LEU 28 HD13 0.31 0.04 0.00 -0.04 0.93 1.23 2eooA12 LEU 28 HD23 0.20 -0.00 -0.03 -0.04 0.89 1.02 2eooA12 ILE 29 H -0.26 0.44 0.07 -0.55 8.25 7.95 2eooA12 ILE 29 HA -0.12 0.01 0.37 -0.75 4.18 3.69 2eooA12 ILE 29 HB -0.13 -0.03 0.23 -0.04 1.89 1.92 2eooA12 ILE 29 HG12 -0.51 0.18 0.14 -0.04 1.49 1.26 2eooA12 ILE 29 HG13 -0.23 -0.08 -0.02 -0.04 1.21 0.84 2eooA12 ILE 29 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.72 2eooA12 ILE 29 HD13 -0.12 -0.00 0.01 -0.04 0.88 0.73 2eooA12 GLU 30 H -0.13 0.56 -0.04 -0.55 8.60 8.44 2eooA12 GLU 30 HA -0.09 0.01 0.37 -0.75 4.29 3.82 2eooA12 GLU 30 HB2 -0.13 0.06 0.01 -0.04 2.09 1.99 2eooA12 GLU 30 HB3 -0.09 -0.01 0.00 -0.04 1.99 1.86 2eooA12 GLU 30 HG2 -0.06 -0.00 0.01 -0.04 2.34 2.25 2eooA12 GLU 30 HG3 -0.07 0.02 -0.03 -0.04 2.34 2.22 2eooA12 HIS 31 H -0.19 0.49 -0.26 -0.55 8.41 7.90 2eooA12 HIS 31 HA -0.19 -0.03 0.42 -0.75 4.63 4.08 2eooA12 HIS 31 HB2 -0.43 -0.06 0.13 -0.04 3.26 2.86 2eooA12 HIS 31 HB3 -0.60 0.16 0.33 -0.04 3.20 3.05 2eooA12 HIS 31 HD2 0.23 0.02 -0.01 -0.04 6.97 7.16 2eooA12 HIS 31 HE1 0.26 0.00 -0.06 -0.04 7.75 7.91 2eooA12 LEU 32 H -0.15 0.79 -0.05 -0.55 8.37 8.41 2eooA12 LEU 32 HA -0.44 -0.08 0.38 -0.75 4.35 3.45 2eooA12 LEU 32 HB2 -0.08 0.27 0.17 -0.04 1.64 1.96 2eooA12 LEU 32 HB3 -0.03 -0.08 0.05 -0.04 1.64 1.54 2eooA12 LEU 32 HG 0.11 0.09 0.03 -0.04 1.64 1.83 2eooA12 LEU 32 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 2eooA12 LEU 32 HD23 0.22 -0.04 0.05 -0.04 0.89 1.08 2eooA12 LYS 33 H -0.18 0.39 -0.62 -0.55 8.42 7.45 2eooA12 LYS 33 HA -0.04 -0.05 0.35 -0.75 4.32 3.82 2eooA12 LYS 33 HB2 -0.09 0.10 0.18 -0.04 1.87 2.01 2eooA12 LYS 33 HB3 -0.04 -0.10 0.05 -0.04 1.79 1.67 2eooA12 LYS 33 HG2 -0.11 0.14 0.18 -0.04 1.46 1.63 2eooA12 LYS 33 HG3 -0.08 -0.11 0.18 -0.04 1.46 1.42 2eooA12 LYS 33 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 2eooA12 LYS 33 HD3 -0.08 -0.02 0.03 -0.04 1.68 1.57 2eooA12 LYS 33 HE2 -0.08 -0.08 -0.14 -0.04 2.99 2.66 2eooA12 LYS 33 HE3 -0.08 -0.04 -0.04 -0.04 2.99 2.78 2eooA12 ARG 34 H -0.23 0.34 -0.11 -0.55 8.46 7.90 2eooA12 ARG 34 HA -0.06 -0.01 0.35 -0.75 4.34 3.87 2eooA12 ARG 34 HB2 -0.42 0.07 0.17 -0.04 1.90 1.68 2eooA12 ARG 34 HB3 -0.08 0.01 -0.00 -0.04 1.80 1.69 2eooA12 ARG 34 HG2 -0.10 -0.02 0.11 -0.04 1.67 1.61 2eooA12 ARG 34 HG3 -0.08 -0.03 0.08 -0.04 1.67 1.60 2eooA12 ARG 34 HD2 -0.01 0.02 0.02 -0.04 3.22 3.20 2eooA12 ARG 34 HD3 -0.03 -0.00 0.03 -0.04 3.22 3.18 2eooA12 HIS 35 H -0.61 0.10 -0.15 -0.55 8.41 7.21 2eooA12 HIS 35 HA -0.01 0.00 0.28 -0.75 4.63 4.15 2eooA12 HIS 35 HB2 0.01 0.06 0.12 -0.04 3.26 3.41 2eooA12 HIS 35 HB3 0.01 -0.03 0.00 -0.04 3.20 3.14 2eooA12 HIS 35 HD2 -0.04 -0.04 0.05 -0.04 6.97 6.89 2eooA12 HIS 35 HE1 0.07 0.00 -0.06 -0.04 7.75 7.72 2eooA12 PHE 36 H 0.20 0.35 -0.15 -0.55 8.34 8.19 2eooA12 PHE 36 HA 0.02 -0.09 0.33 -0.75 4.62 4.13 2eooA12 PHE 36 HB2 -0.01 -0.03 0.11 -0.04 3.15 3.18 2eooA12 PHE 36 HB3 -0.03 0.08 0.19 -0.04 3.06 3.26 2eooA12 PHE 36 HD2 -0.00 -0.00 -0.01 -0.04 7.28 7.22 2eooA12 PHE 36 HE2 -0.00 -0.03 -0.02 -0.04 7.38 7.29 2eooA12 PHE 36 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 2eooA12 ARG 37 H 0.15 0.47 -0.02 -0.55 8.46 8.50 2eooA12 ARG 37 HA -0.11 -0.12 0.44 -0.75 4.34 3.80 2eooA12 ARG 37 HB2 0.07 -0.01 0.12 -0.04 1.90 2.03 2eooA12 ARG 37 HB3 0.01 0.04 0.13 -0.04 1.80 1.93 2eooA12 ARG 37 HG2 -0.01 -0.04 -0.10 -0.04 1.67 1.48 2eooA12 ARG 37 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.61 2eooA12 ARG 37 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 2eooA12 ARG 37 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2eooA12 GLU 38 H -0.12 0.09 0.22 -0.55 8.60 8.25 2eooA12 GLU 38 HA -0.03 0.14 0.86 -0.75 4.29 4.51 2eooA12 GLU 38 HB2 -0.09 -0.07 0.20 -0.04 2.09 2.09 2eooA12 GLU 38 HB3 -0.04 -0.08 0.01 -0.04 1.99 1.84 2eooA12 GLU 38 HG2 -0.06 0.35 -0.61 -0.04 2.34 1.98 2eooA12 GLU 38 HG3 -0.05 -0.15 -0.01 -0.04 2.34 2.09 2eooA12 LYS 39 H -0.02 0.23 0.03 -0.55 8.42 8.11 2eooA12 LYS 39 HA -0.03 0.10 0.67 -0.75 4.32 4.31 2eooA12 LYS 39 HB2 -0.02 0.00 0.08 -0.04 1.87 1.90 2eooA12 LYS 39 HB3 -0.01 0.04 0.23 -0.04 1.79 2.01 2eooA12 LYS 39 HG2 -0.01 -0.10 0.01 -0.04 1.46 1.32 2eooA12 LYS 39 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2eooA12 LYS 39 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2eooA12 LYS 39 HD3 -0.01 0.03 0.08 -0.04 1.68 1.75 2eooA12 LYS 39 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 2eooA12 LYS 39 HE3 -0.01 0.06 0.04 -0.04 2.99 3.05 2eooA12 SER 40 H -0.03 0.38 0.08 -0.55 8.46 8.34 2eooA12 SER 40 HA -0.02 0.19 0.55 -0.75 4.49 4.46 2eooA12 SER 40 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 2eooA12 SER 40 HB3 -0.03 0.02 0.01 -0.04 3.93 3.89 2eooA12 SER 41 H -0.01 0.24 -0.77 -0.55 8.46 7.37 2eooA12 SER 41 HA -0.01 0.03 0.70 -0.75 4.49 4.45 2eooA12 SER 41 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2eooA12 SER 41 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.86 2eooA12 GLY 42 H -0.01 0.07 0.13 -0.55 8.43 8.07 2eooA12 GLY 42 HA2 -0.01 -0.04 0.40 -0.51 4.01 3.85 2eooA12 GLY 42 HA3 -0.01 0.12 0.56 -0.51 4.01 4.18 2eooA12 PRO 43 HA -0.01 0.08 0.39 -0.51 4.44 4.39 2eooA12 PRO 43 HB2 -0.00 0.09 0.08 -0.04 2.28 2.40 2eooA12 PRO 43 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 2eooA12 PRO 43 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.98 2eooA12 PRO 43 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2eooA12 PRO 43 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 2eooA12 PRO 43 HD3 -0.00 0.08 0.17 -0.04 3.65 3.85 2eooA12 SER 44 H -0.00 0.09 0.17 -0.55 8.46 8.16 2eooA12 SER 44 HA -0.00 0.23 0.82 -0.75 4.49 4.78 2eooA12 SER 44 HB2 -0.00 0.07 0.02 -0.04 3.95 4.00 2eooA12 SER 44 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 2eooA12 SER 45 H -0.00 0.21 0.07 -0.55 8.46 8.19 2eooA12 SER 45 HA -0.00 0.13 0.52 -0.75 4.49 4.39 2eooA12 SER 45 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 2eooA12 SER 45 HB3 -0.00 -0.01 0.20 -0.04 3.93 4.08 2eooA12 GLY 46 H -0.00 0.36 -0.81 -0.55 8.43 7.43 2eooA12 GLY 46 HA2 -0.00 0.05 0.12 -0.51 4.01 3.67 2eooA12 GLY 46 HA3 -0.00 0.16 0.34 -0.51 4.01 4.00