============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 21 0.840 -2.709 4.538 3.897 -99.200 -91.000 TRP 25 1.040 -3.626 -2.201 -1.525 -99.200 -91.000 TRP6 25 1.020 -1.724 -0.893 -1.054 -99.200 -91.000 HIS 29 0.900 2.310 -9.694 2.650 -99.200 -91.000 TRP 33 1.040 1.876 4.998 3.609 -99.200 -91.000 TRP6 33 1.020 0.319 6.563 4.446 -99.200 -91.000 TYR 38 0.840 -0.857 -5.539 -1.107 -99.200 -91.000 TYR 47 0.840 6.114 -9.387 2.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A9 GLY 1 HA2 -0.00 -0.08 0.14 -0.51 4.01 3.56 1x32A9 GLY 1 HA3 0.01 -0.02 0.08 -0.51 4.01 3.57 1x32A9 SER 2 H 0.05 -0.07 0.03 -0.55 8.46 7.92 1x32A9 SER 2 HA 0.05 0.29 0.95 -0.75 4.49 5.03 1x32A9 SER 2 HB2 0.11 -0.13 0.08 -0.04 3.95 3.98 1x32A9 SER 2 HB3 0.10 0.00 -0.01 -0.04 3.93 3.98 1x32A9 GLY 3 H 0.11 -0.00 0.06 -0.55 8.43 8.06 1x32A9 GLY 3 HA2 0.05 0.35 0.94 -0.51 4.01 4.84 1x32A9 GLY 3 HA3 0.09 -0.11 0.41 -0.51 4.01 3.88 1x32A9 GLU 4 H 0.25 0.06 0.21 -0.55 8.60 8.57 1x32A9 GLU 4 HA 0.43 -0.09 0.37 -0.75 4.29 4.24 1x32A9 GLU 4 HB2 0.20 -0.08 0.21 -0.04 2.09 2.37 1x32A9 GLU 4 HB3 0.20 -0.06 0.02 -0.04 1.99 2.11 1x32A9 GLU 4 HG2 0.08 0.04 -0.52 -0.04 2.34 1.89 1x32A9 GLU 4 HG3 0.08 0.12 -0.02 -0.04 2.34 2.47 1x32A9 VAL 5 H 0.04 -0.13 -0.61 -0.55 8.24 6.99 1x32A9 VAL 5 HA 0.03 0.27 0.61 -0.75 4.13 4.28 1x32A9 VAL 5 HB -0.02 -0.15 -0.09 -0.04 2.12 1.81 1x32A9 VAL 5 HG13 -0.01 0.03 -0.01 -0.04 0.97 0.94 1x32A9 VAL 5 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.86 1x32A9 ASN 6 H -0.03 -0.20 -0.16 -0.55 8.53 7.59 1x32A9 ASN 6 HA -0.13 -0.44 0.45 -0.75 4.76 3.88 1x32A9 ASN 6 HB2 0.03 0.23 0.05 -0.04 2.88 3.15 1x32A9 ASN 6 HB3 0.00 0.22 -0.07 -0.04 2.79 2.90 1x32A9 ASN 6 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 1x32A9 ASN 6 HD22 0.00 0.03 0.04 -0.04 7.74 7.78 1x32A9 LYS 7 H -0.14 -0.13 -0.13 -0.55 8.42 7.47 1x32A9 LYS 7 HA -0.07 0.28 0.82 -0.75 4.32 4.60 1x32A9 LYS 7 HB2 -0.06 0.02 0.10 -0.04 1.87 1.88 1x32A9 LYS 7 HB3 -0.05 0.19 -0.07 -0.04 1.79 1.82 1x32A9 LYS 7 HG2 -0.05 0.03 -0.47 -0.04 1.46 0.92 1x32A9 LYS 7 HG3 -0.10 -0.13 -0.09 -0.04 1.46 1.10 1x32A9 LYS 7 HD2 -0.03 0.10 -0.04 -0.04 1.69 1.67 1x32A9 LYS 7 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 1x32A9 LYS 7 HE2 -0.06 -0.00 0.07 -0.04 2.99 2.96 1x32A9 LYS 7 HE3 -0.04 0.06 0.02 -0.04 2.99 2.99 1x32A9 ILE 8 H -0.10 0.17 0.03 -0.55 8.25 7.80 1x32A9 ILE 8 HA -0.13 0.20 0.89 -0.75 4.18 4.39 1x32A9 ILE 8 HB -0.07 0.08 -0.08 -0.04 1.89 1.78 1x32A9 ILE 8 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.37 1x32A9 ILE 8 HG13 -0.07 -0.03 -0.19 -0.04 1.21 0.88 1x32A9 ILE 8 HG23 -0.05 -0.01 0.08 -0.04 0.93 0.91 1x32A9 ILE 8 HD13 -0.08 0.02 -0.03 -0.04 0.88 0.74 1x32A9 ILE 9 H -0.21 0.32 0.09 -0.55 8.25 7.91 1x32A9 ILE 9 HA -0.17 0.16 0.61 -0.75 4.18 4.03 1x32A9 ILE 9 HB -0.28 -0.05 -0.34 -0.04 1.89 1.18 1x32A9 ILE 9 HG12 -0.79 0.01 0.14 -0.04 1.49 0.81 1x32A9 ILE 9 HG13 -0.20 0.08 0.19 -0.04 1.21 1.23 1x32A9 ILE 9 HG23 -0.62 -0.07 -0.37 -0.04 0.93 -0.17 1x32A9 ILE 9 HD13 -0.25 -0.01 0.02 -0.04 0.88 0.60 1x32A9 GLY 10 H -0.27 0.09 0.14 -0.55 8.43 7.84 1x32A9 GLY 10 HA2 -0.17 0.24 0.72 -0.51 4.01 4.29 1x32A9 GLY 10 HA3 -0.09 0.04 0.28 -0.51 4.01 3.73 1x32A9 SER 11 H -0.14 0.24 0.01 -0.55 8.46 8.02 1x32A9 SER 11 HA -0.50 0.02 0.42 -0.75 4.49 3.67 1x32A9 SER 11 HB2 -0.19 -0.11 0.18 -0.04 3.95 3.79 1x32A9 SER 11 HB3 -0.38 0.15 -0.12 -0.04 3.93 3.54 1x32A9 ARG 12 H -0.12 0.20 -0.30 -0.55 8.46 7.68 1x32A9 ARG 12 HA 0.14 0.20 0.35 -0.75 4.34 4.28 1x32A9 ARG 12 HB2 0.11 0.10 -0.17 -0.04 1.90 1.90 1x32A9 ARG 12 HB3 0.31 -0.04 -0.00 -0.04 1.80 2.03 1x32A9 ARG 12 HG2 0.18 0.06 -0.27 -0.04 1.67 1.60 1x32A9 ARG 12 HG3 0.11 0.03 -0.05 -0.04 1.67 1.72 1x32A9 ARG 12 HD2 0.09 -0.00 -0.04 -0.04 3.22 3.22 1x32A9 ARG 12 HD3 0.13 -0.03 -0.05 -0.04 3.22 3.24 1x32A9 THR 13 H 0.26 -0.01 -0.26 -0.55 8.28 7.72 1x32A9 THR 13 HA 0.38 0.31 0.96 -0.75 4.39 5.28 1x32A9 THR 13 HB 0.24 -0.05 -0.52 -0.04 4.32 3.95 1x32A9 THR 13 HG23 0.09 0.03 -0.05 -0.04 1.22 1.25 1x32A9 ALA 14 H 0.13 0.36 0.49 -0.55 8.40 8.83 1x32A9 ALA 14 HA 0.05 0.24 0.88 -0.75 4.34 4.76 1x32A9 ALA 14 HB3 0.04 -0.02 0.08 -0.04 1.41 1.46 1x32A9 GLY 15 H 0.07 0.66 0.27 -0.55 8.43 8.90 1x32A9 GLY 15 HA2 0.05 -0.00 0.17 -0.51 4.01 3.72 1x32A9 GLY 15 HA3 0.04 0.31 0.87 -0.51 4.01 4.73 1x32A9 GLU 16 H 0.04 0.12 -0.24 -0.55 8.60 7.98 1x32A9 GLU 16 HA 0.02 0.13 0.40 -0.75 4.29 4.09 1x32A9 GLU 16 HB2 0.02 0.07 0.07 -0.04 2.09 2.21 1x32A9 GLU 16 HB3 0.02 0.03 0.08 -0.04 1.99 2.09 1x32A9 GLU 16 HG2 0.03 -0.16 0.08 -0.04 2.34 2.25 1x32A9 GLU 16 HG3 0.03 0.07 -0.19 -0.04 2.34 2.21 1x32A9 GLY 17 H 0.05 -0.19 -0.21 -0.55 8.43 7.53 1x32A9 GLY 17 HA2 0.04 0.32 0.89 -0.51 4.01 4.75 1x32A9 GLY 17 HA3 0.04 0.04 0.37 -0.51 4.01 3.95 1x32A9 ALA 18 H 0.08 0.10 0.22 -0.55 8.40 8.25 1x32A9 ALA 18 HA 0.10 0.21 1.05 -0.75 4.34 4.95 1x32A9 ALA 18 HB3 0.16 0.03 0.15 -0.04 1.41 1.72 1x32A9 MET 19 H 0.13 0.20 0.12 -0.55 8.47 8.38 1x32A9 MET 19 HA 0.18 -0.18 0.61 -0.75 4.52 4.38 1x32A9 MET 19 HB2 0.08 0.02 -0.29 -0.04 2.15 1.92 1x32A9 MET 19 HB3 0.07 0.15 0.11 -0.04 2.03 2.33 1x32A9 MET 19 HG2 0.10 -0.23 -0.19 -0.04 2.63 2.27 1x32A9 MET 19 HG3 0.06 0.17 -0.32 -0.04 2.56 2.43 1x32A9 MET 19 HE3 0.06 0.05 -0.15 -0.04 2.10 2.03 1x32A9 GLU 20 H 0.19 0.11 -0.16 -0.55 8.60 8.20 1x32A9 GLU 20 HA -0.06 0.14 0.15 -0.75 4.29 3.76 1x32A9 GLU 20 HB2 0.08 -0.12 -0.01 -0.04 2.09 2.00 1x32A9 GLU 20 HB3 -0.12 0.05 0.20 -0.04 1.99 2.09 1x32A9 GLU 20 HG2 -0.01 0.32 -0.00 -0.04 2.34 2.61 1x32A9 GLU 20 HG3 0.04 -0.21 -0.48 -0.04 2.34 1.65 1x32A9 TYR 21 H -0.35 0.28 0.11 -0.55 8.29 7.78 1x32A9 TYR 21 HA -0.36 -0.22 0.94 -0.75 4.56 4.16 1x32A9 TYR 21 HB2 -3.30 0.06 -0.08 -0.04 3.06 -0.30 1x32A9 TYR 21 HB3 -1.34 0.09 0.06 -0.04 2.98 1.74 1x32A9 TYR 21 HD2 -0.60 0.10 -0.00 -0.04 7.15 6.61 1x32A9 TYR 21 HE2 0.11 -0.01 -0.03 -0.04 6.85 6.87 1x32A9 LEU 22 H -1.85 0.20 0.26 -0.55 8.37 6.44 1x32A9 LEU 22 HA -0.30 0.07 0.02 -0.75 4.35 3.39 1x32A9 LEU 22 HB2 -1.69 0.04 0.19 -0.04 1.64 0.14 1x32A9 LEU 22 HB3 -0.53 -0.08 0.07 -0.04 1.64 1.06 1x32A9 LEU 22 HG 0.30 0.19 -0.00 -0.04 1.64 2.08 1x32A9 LEU 22 HD13 0.11 0.03 -0.02 -0.04 0.93 0.99 1x32A9 LEU 22 HD23 0.28 -0.03 0.14 -0.04 0.89 1.24 1x32A9 ILE 23 H -0.39 -0.11 0.20 -0.55 8.25 7.41 1x32A9 ILE 23 HA -0.46 -0.10 0.40 -0.75 4.18 3.26 1x32A9 ILE 23 HB -0.24 -0.19 0.24 -0.04 1.89 1.66 1x32A9 ILE 23 HG12 -0.31 -0.04 -0.37 -0.04 1.49 0.72 1x32A9 ILE 23 HG13 -0.52 0.54 -0.30 -0.04 1.21 0.89 1x32A9 ILE 23 HG23 -0.22 -0.03 -0.09 -0.04 0.93 0.55 1x32A9 ILE 23 HD13 -0.24 0.06 -0.22 -0.04 0.88 0.44 1x32A9 GLU 24 H -0.31 0.02 0.20 -0.55 8.60 7.95 1x32A9 GLU 24 HA -0.20 0.06 0.36 -0.75 4.29 3.75 1x32A9 GLU 24 HB2 -0.48 0.03 -0.35 -0.04 2.09 1.24 1x32A9 GLU 24 HB3 -0.49 0.10 0.26 -0.04 1.99 1.81 1x32A9 GLU 24 HG2 -0.19 -0.01 0.08 -0.04 2.34 2.18 1x32A9 GLU 24 HG3 -0.22 -0.01 0.05 -0.04 2.34 2.12 1x32A9 TRP 25 H -0.24 -0.15 -0.42 -0.55 7.97 6.61 1x32A9 TRP 25 HA -0.02 0.27 0.56 -0.75 4.62 4.67 1x32A9 TRP 25 HB2 0.03 -0.22 0.01 -0.04 3.23 3.01 1x32A9 TRP 25 HB3 -0.17 0.24 -0.20 -0.04 3.23 3.06 1x32A9 TRP 25 HD1 0.13 -0.19 -0.26 -0.04 7.22 6.86 1x32A9 TRP 25 HE1 0.09 -0.29 0.08 -0.04 10.20 10.04 1x32A9 TRP 25 HE3 -0.32 -0.13 -0.45 -0.04 7.59 6.65 1x32A9 TRP 25 HZ2 0.05 -0.12 -0.01 -0.04 7.44 7.32 1x32A9 TRP 25 HZ3 -0.18 -0.26 -0.06 -0.04 7.13 6.59 1x32A9 TRP 25 HH2 -0.02 -0.55 -0.20 -0.04 7.19 6.38 1x32A9 LYS 26 H 0.40 0.18 -0.01 -0.55 8.42 8.43 1x32A9 LYS 26 HA 0.20 0.29 0.92 -0.75 4.32 4.97 1x32A9 LYS 26 HB2 0.14 -0.01 0.13 -0.04 1.87 2.09 1x32A9 LYS 26 HB3 0.10 0.08 0.11 -0.04 1.79 2.04 1x32A9 LYS 26 HG2 0.07 0.04 -0.04 -0.04 1.46 1.49 1x32A9 LYS 26 HG3 0.10 0.10 -0.14 -0.04 1.46 1.47 1x32A9 LYS 26 HD2 0.08 0.07 -0.18 -0.04 1.69 1.62 1x32A9 LYS 26 HD3 0.16 -0.30 -0.47 -0.04 1.68 1.03 1x32A9 LYS 26 HE2 0.12 -0.04 -0.00 -0.04 2.99 3.03 1x32A9 LYS 26 HE3 0.07 0.04 -0.03 -0.04 2.99 3.03 1x32A9 ASP 27 H 0.42 0.10 -0.19 -0.55 8.40 8.18 1x32A9 ASP 27 HA 0.07 -0.10 0.19 -0.75 4.63 4.03 1x32A9 ASP 27 HB2 -0.03 -0.02 0.12 -0.04 2.71 2.75 1x32A9 ASP 27 HB3 0.07 0.12 0.03 -0.04 2.70 2.88 1x32A9 GLY 28 H 0.15 -0.16 -0.81 -0.55 8.43 7.07 1x32A9 GLY 28 HA2 -0.12 0.15 0.31 -0.51 4.01 3.83 1x32A9 GLY 28 HA3 -0.15 -0.04 0.19 -0.51 4.01 3.50 1x32A9 HIS 29 H -3.77 0.03 -0.39 -0.55 8.41 3.74 1x32A9 HIS 29 HA -0.48 0.24 0.87 -0.75 4.63 4.51 1x32A9 HIS 29 HB2 -0.26 -0.02 -0.15 -0.04 3.26 2.79 1x32A9 HIS 29 HB3 -0.34 0.02 0.09 -0.04 3.20 2.92 1x32A9 HIS 29 HD2 -0.55 -0.04 -0.15 -0.04 6.97 6.18 1x32A9 HIS 29 HE1 -0.08 0.02 -0.02 -0.04 7.75 7.63 1x32A9 SER 30 H -0.49 0.25 -0.10 -0.55 8.46 7.57 1x32A9 SER 30 HA -0.23 0.06 0.31 -0.75 4.49 3.88 1x32A9 SER 30 HB2 -0.36 0.05 -0.10 -0.04 3.95 3.49 1x32A9 SER 30 HB3 -0.20 0.04 -0.01 -0.04 3.93 3.72 1x32A9 PRO 31 HA 0.36 -0.08 0.32 -0.51 4.44 4.53 1x32A9 PRO 31 HB2 0.17 0.08 0.10 -0.04 2.28 2.58 1x32A9 PRO 31 HB3 0.27 -0.29 0.17 -0.04 2.02 2.13 1x32A9 PRO 31 HG2 0.05 -0.03 0.07 -0.04 2.03 2.08 1x32A9 PRO 31 HG3 0.09 0.17 -0.18 -0.04 2.03 2.07 1x32A9 PRO 31 HD2 -0.08 0.18 0.14 -0.04 3.68 3.88 1x32A9 PRO 31 HD3 -0.01 0.09 0.01 -0.04 3.65 3.70 1x32A9 SER 32 H 0.63 0.09 0.16 -0.55 8.46 8.79 1x32A9 SER 32 HA 0.33 0.21 0.83 -0.75 4.49 5.11 1x32A9 SER 32 HB2 0.12 0.49 -0.18 -0.04 3.95 4.33 1x32A9 SER 32 HB3 0.14 -0.11 -0.10 -0.04 3.93 3.82 1x32A9 TRP 33 H 0.44 0.21 0.04 -0.55 7.97 8.11 1x32A9 TRP 33 HA 0.60 0.06 1.05 -0.75 4.62 5.58 1x32A9 TRP 33 HB2 -0.11 0.01 0.04 -0.04 3.23 3.13 1x32A9 TRP 33 HB3 0.03 -0.01 0.22 -0.04 3.23 3.43 1x32A9 TRP 33 HD1 0.08 -0.16 -0.28 -0.04 7.22 6.83 1x32A9 TRP 33 HE1 0.02 -0.09 -0.91 -0.04 10.20 9.18 1x32A9 TRP 33 HE3 -1.60 -0.01 -0.01 -0.04 7.59 5.92 1x32A9 TRP 33 HZ2 -0.02 0.28 0.01 -0.04 7.44 7.68 1x32A9 TRP 33 HZ3 -0.60 0.00 -0.02 -0.04 7.13 6.48 1x32A9 TRP 33 HH2 -0.06 0.01 -0.05 -0.04 7.19 7.05 1x32A9 VAL 34 H 0.58 0.34 -0.17 -0.55 8.24 8.43 1x32A9 VAL 34 HA 0.31 0.08 0.53 -0.75 4.13 4.29 1x32A9 VAL 34 HB 0.13 -0.06 -0.56 -0.04 2.12 1.58 1x32A9 VAL 34 HG13 0.04 -0.09 -0.51 -0.04 0.97 0.36 1x32A9 VAL 34 HG23 0.18 0.00 -0.05 -0.04 0.95 1.04 1x32A9 PRO 35 HA 0.10 0.12 0.24 -0.51 4.44 4.39 1x32A9 PRO 35 HB2 0.07 0.21 0.25 -0.04 2.28 2.77 1x32A9 PRO 35 HB3 0.08 0.03 0.14 -0.04 2.02 2.23 1x32A9 PRO 35 HG2 0.08 -0.00 0.14 -0.04 2.03 2.21 1x32A9 PRO 35 HG3 0.08 0.30 0.38 -0.04 2.03 2.76 1x32A9 PRO 35 HD2 0.15 0.20 0.24 -0.04 3.68 4.23 1x32A9 PRO 35 HD3 0.15 -0.35 0.39 -0.04 3.65 3.81 1x32A9 SER 36 H 0.27 0.51 0.40 -0.55 8.46 9.09 1x32A9 SER 36 HA 0.31 0.14 0.30 -0.75 4.49 4.49 1x32A9 SER 36 HB2 0.07 0.18 -0.19 -0.04 3.95 3.97 1x32A9 SER 36 HB3 0.09 0.03 0.22 -0.04 3.93 4.23 1x32A9 SER 37 H 0.22 -0.03 -0.82 -0.55 8.46 7.28 1x32A9 SER 37 HA -0.85 0.14 0.37 -0.75 4.49 3.40 1x32A9 SER 37 HB2 -0.10 -0.27 -0.46 -0.04 3.95 3.09 1x32A9 SER 37 HB3 -0.11 -0.03 -0.07 -0.04 3.93 3.68 1x32A9 TYR 38 H -0.11 0.14 -0.32 -0.55 8.29 7.45 1x32A9 TYR 38 HA -0.22 -0.09 0.11 -0.75 4.56 3.60 1x32A9 TYR 38 HB2 -0.13 0.16 0.09 -0.04 3.06 3.14 1x32A9 TYR 38 HB3 -0.40 0.06 0.01 -0.04 2.98 2.61 1x32A9 TYR 38 HD2 -0.64 -0.02 -0.26 -0.04 7.15 6.19 1x32A9 TYR 38 HE2 -0.60 0.02 -0.18 -0.04 6.85 6.05 1x32A9 ILE 39 H 0.11 0.15 -0.31 -0.55 8.25 7.65 1x32A9 ILE 39 HA 0.21 0.21 0.54 -0.75 4.18 4.40 1x32A9 ILE 39 HB 0.19 0.17 -0.72 -0.04 1.89 1.49 1x32A9 ILE 39 HG12 0.14 -0.04 -0.25 -0.04 1.49 1.30 1x32A9 ILE 39 HG13 0.08 0.30 -0.04 -0.04 1.21 1.51 1x32A9 ILE 39 HG23 0.08 -0.12 -0.39 -0.04 0.93 0.46 1x32A9 ILE 39 HD13 0.08 -0.05 -0.09 -0.04 0.88 0.78 1x32A9 ALA 40 H 0.10 0.25 -0.08 -0.55 8.40 8.11 1x32A9 ALA 40 HA 0.11 0.04 0.44 -0.75 4.34 4.18 1x32A9 ALA 40 HB3 0.07 0.04 0.10 -0.04 1.41 1.57 1x32A9 ALA 41 H 0.10 0.22 0.40 -0.55 8.40 8.57 1x32A9 ALA 41 HA 0.06 -0.06 0.34 -0.75 4.34 3.93 1x32A9 ALA 41 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1x32A9 ASP 42 H 0.09 0.00 -0.22 -0.55 8.40 7.72 1x32A9 ASP 42 HA 0.05 0.27 0.88 -0.75 4.63 5.08 1x32A9 ASP 42 HB2 0.18 0.07 -0.28 -0.04 2.71 2.64 1x32A9 ASP 42 HB3 0.13 -0.07 -0.12 -0.04 2.70 2.61 1x32A9 VAL 43 H 0.05 -0.12 -0.07 -0.55 8.24 7.56 1x32A9 VAL 43 HA 0.01 0.10 0.40 -0.75 4.13 3.89 1x32A9 VAL 43 HB -0.00 0.03 0.12 -0.04 2.12 2.23 1x32A9 VAL 43 HG13 -0.02 0.01 0.16 -0.04 0.97 1.08 1x32A9 VAL 43 HG23 -0.02 0.02 -0.27 -0.04 0.95 0.64 1x32A9 VAL 44 H 0.02 0.28 0.08 -0.55 8.24 8.07 1x32A9 VAL 44 HA 0.05 0.09 0.51 -0.75 4.13 4.03 1x32A9 VAL 44 HB 0.03 0.24 0.26 -0.04 2.12 2.60 1x32A9 VAL 44 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.82 1x32A9 VAL 44 HG23 0.03 0.01 0.00 -0.04 0.95 0.96 1x32A9 SER 45 H 0.06 0.14 0.21 -0.55 8.46 8.31 1x32A9 SER 45 HA 0.05 0.04 0.36 -0.75 4.49 4.18 1x32A9 SER 45 HB2 0.03 -0.03 -0.08 -0.04 3.95 3.82 1x32A9 SER 45 HB3 0.02 0.24 0.01 -0.04 3.93 4.16 1x32A9 GLU 46 H 0.04 0.03 -0.54 -0.55 8.60 7.58 1x32A9 GLU 46 HA 0.04 -0.12 0.17 -0.75 4.29 3.63 1x32A9 GLU 46 HB2 0.02 0.11 -0.51 -0.04 2.09 1.67 1x32A9 GLU 46 HB3 0.01 0.03 -0.13 -0.04 1.99 1.86 1x32A9 GLU 46 HG2 0.06 -0.19 0.11 -0.04 2.34 2.28 1x32A9 GLU 46 HG3 0.03 0.31 0.27 -0.04 2.34 2.90 1x32A9 TYR 47 H 0.10 0.13 -0.04 -0.55 8.29 7.93 1x32A9 TYR 47 HA -0.07 0.18 0.67 -0.75 4.56 4.58 1x32A9 TYR 47 HB2 -0.08 -0.10 0.21 -0.04 3.06 3.05 1x32A9 TYR 47 HB3 -0.30 0.08 0.13 -0.04 2.98 2.84 1x32A9 TYR 47 HD2 -0.52 -0.06 0.00 -0.04 7.15 6.53 1x32A9 TYR 47 HE2 -0.10 0.02 -0.02 -0.04 6.85 6.71