============================================================================= 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 -3.073 4.418 3.807 -99.200 -91.000 TRP 25 1.040 -2.855 -2.785 -1.281 -99.200 -91.000 TRP6 25 1.020 -1.363 -0.984 -1.009 -99.200 -91.000 HIS 29 0.900 1.167 -8.217 -1.898 -99.200 -91.000 TRP 33 1.040 2.021 5.336 4.046 -99.200 -91.000 TRP6 33 1.020 0.263 6.807 4.621 -99.200 -91.000 TYR 38 0.840 2.199 -5.392 3.455 -99.200 -91.000 TYR 47 0.840 5.220 -9.770 2.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A8 GLY 1 HA2 0.06 -0.09 0.18 -0.51 4.01 3.65 1x32A8 GLY 1 HA3 0.09 -0.04 0.17 -0.51 4.01 3.73 1x32A8 SER 2 H 0.07 0.00 0.08 -0.55 8.46 8.07 1x32A8 SER 2 HA 0.06 0.14 0.47 -0.75 4.49 4.40 1x32A8 SER 2 HB2 0.03 -0.07 0.19 -0.04 3.95 4.06 1x32A8 SER 2 HB3 0.04 0.02 0.12 -0.04 3.93 4.07 1x32A8 GLY 3 H 0.04 0.22 0.21 -0.55 8.43 8.36 1x32A8 GLY 3 HA2 0.02 -0.06 0.32 -0.51 4.01 3.78 1x32A8 GLY 3 HA3 0.10 0.24 0.77 -0.51 4.01 4.61 1x32A8 GLU 4 H 0.11 0.12 0.20 -0.55 8.60 8.48 1x32A8 GLU 4 HA 0.13 -0.03 0.32 -0.75 4.29 3.96 1x32A8 GLU 4 HB2 0.09 -0.00 0.09 -0.04 2.09 2.23 1x32A8 GLU 4 HB3 0.08 0.00 -0.44 -0.04 1.99 1.58 1x32A8 GLU 4 HG2 0.03 0.02 0.11 -0.04 2.34 2.46 1x32A8 GLU 4 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 1x32A8 VAL 5 H -0.01 -0.15 -0.75 -0.55 8.24 6.78 1x32A8 VAL 5 HA -0.01 0.22 0.55 -0.75 4.13 4.14 1x32A8 VAL 5 HB -0.04 -0.19 -0.08 -0.04 2.12 1.76 1x32A8 VAL 5 HG13 -0.02 0.03 -0.15 -0.04 0.97 0.78 1x32A8 VAL 5 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 1x32A8 ASN 6 H -0.10 -0.13 -0.12 -0.55 8.53 7.64 1x32A8 ASN 6 HA -0.20 -0.15 -0.08 -0.75 4.76 3.58 1x32A8 ASN 6 HB2 -0.09 -0.04 -0.21 -0.04 2.88 2.50 1x32A8 ASN 6 HB3 -0.07 0.31 0.55 -0.04 2.79 3.54 1x32A8 ASN 6 HD21 -0.10 0.00 -0.01 -0.04 7.03 6.88 1x32A8 ASN 6 HD22 -0.10 0.01 -0.11 -0.04 7.74 7.50 1x32A8 LYS 7 H -0.16 -0.01 -0.08 -0.55 8.42 7.62 1x32A8 LYS 7 HA -0.09 0.24 0.62 -0.75 4.32 4.33 1x32A8 LYS 7 HB2 -0.06 -0.02 0.12 -0.04 1.87 1.87 1x32A8 LYS 7 HB3 -0.06 0.14 -0.38 -0.04 1.79 1.45 1x32A8 LYS 7 HG2 -0.08 -0.17 -0.14 -0.04 1.46 1.03 1x32A8 LYS 7 HG3 -0.06 0.05 0.01 -0.04 1.46 1.42 1x32A8 LYS 7 HD2 -0.03 0.05 -0.04 -0.04 1.69 1.63 1x32A8 LYS 7 HD3 -0.04 0.01 -0.15 -0.04 1.68 1.46 1x32A8 LYS 7 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1x32A8 LYS 7 HE3 -0.03 -0.12 -0.06 -0.04 2.99 2.74 1x32A8 ILE 8 H -0.07 0.15 0.09 -0.55 8.25 7.87 1x32A8 ILE 8 HA -0.08 0.05 0.42 -0.75 4.18 3.82 1x32A8 ILE 8 HB -0.04 0.01 0.17 -0.04 1.89 1.98 1x32A8 ILE 8 HG12 -0.04 0.02 0.04 -0.04 1.49 1.47 1x32A8 ILE 8 HG13 -0.02 0.01 0.01 -0.04 1.21 1.18 1x32A8 ILE 8 HG23 -0.03 -0.01 0.09 -0.04 0.93 0.94 1x32A8 ILE 8 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.59 1x32A8 ILE 9 H -0.15 0.26 0.37 -0.55 8.25 8.17 1x32A8 ILE 9 HA -0.21 0.16 0.58 -0.75 4.18 3.95 1x32A8 ILE 9 HB -0.30 0.06 -0.29 -0.04 1.89 1.31 1x32A8 ILE 9 HG12 -0.69 -0.25 0.25 -0.04 1.49 0.76 1x32A8 ILE 9 HG13 -1.02 0.10 0.03 -0.04 1.21 0.29 1x32A8 ILE 9 HG23 -0.42 -0.01 0.02 -0.04 0.93 0.48 1x32A8 ILE 9 HD13 -0.61 0.05 0.15 -0.04 0.88 0.43 1x32A8 GLY 10 H -0.62 0.24 0.12 -0.55 8.43 7.62 1x32A8 GLY 10 HA2 -0.17 0.24 0.92 -0.51 4.01 4.50 1x32A8 GLY 10 HA3 -0.07 0.07 0.22 -0.51 4.01 3.73 1x32A8 SER 11 H -0.15 0.28 0.05 -0.55 8.46 8.08 1x32A8 SER 11 HA -0.46 0.04 0.72 -0.75 4.49 4.04 1x32A8 SER 11 HB2 -0.13 0.15 0.21 -0.04 3.95 4.14 1x32A8 SER 11 HB3 -0.24 -0.21 0.08 -0.04 3.93 3.52 1x32A8 ARG 12 H -0.58 0.19 -0.31 -0.55 8.46 7.21 1x32A8 ARG 12 HA 0.08 0.20 0.41 -0.75 4.34 4.28 1x32A8 ARG 12 HB2 0.22 -0.10 -0.15 -0.04 1.90 1.83 1x32A8 ARG 12 HB3 0.27 0.07 -0.03 -0.04 1.80 2.06 1x32A8 ARG 12 HG2 0.04 0.23 0.03 -0.04 1.67 1.93 1x32A8 ARG 12 HG3 0.10 -0.03 -0.04 -0.04 1.67 1.65 1x32A8 ARG 12 HD2 0.10 0.00 -0.04 -0.04 3.22 3.24 1x32A8 ARG 12 HD3 0.07 0.02 0.09 -0.04 3.22 3.36 1x32A8 THR 13 H 0.17 0.12 -0.20 -0.55 8.28 7.82 1x32A8 THR 13 HA 0.51 0.31 0.97 -0.75 4.39 5.43 1x32A8 THR 13 HB 0.22 -0.03 -0.58 -0.04 4.32 3.89 1x32A8 THR 13 HG23 0.33 0.05 -0.06 -0.04 1.22 1.50 1x32A8 ALA 14 H 0.13 0.35 0.50 -0.55 8.40 8.83 1x32A8 ALA 14 HA 0.07 0.22 0.89 -0.75 4.34 4.76 1x32A8 ALA 14 HB3 0.05 -0.03 0.09 -0.04 1.41 1.48 1x32A8 GLY 15 H 0.06 0.58 0.19 -0.55 8.43 8.72 1x32A8 GLY 15 HA2 0.04 -0.01 0.16 -0.51 4.01 3.69 1x32A8 GLY 15 HA3 0.04 0.30 0.87 -0.51 4.01 4.71 1x32A8 GLU 16 H 0.03 0.18 -0.19 -0.55 8.60 8.08 1x32A8 GLU 16 HA 0.02 0.11 0.34 -0.75 4.29 4.00 1x32A8 GLU 16 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 1x32A8 GLU 16 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 1x32A8 GLU 16 HG2 0.01 0.06 -0.16 -0.04 2.34 2.21 1x32A8 GLU 16 HG3 0.01 0.00 0.07 -0.04 2.34 2.39 1x32A8 GLY 17 H 0.03 -0.20 -0.46 -0.55 8.43 7.26 1x32A8 GLY 17 HA2 0.02 0.23 0.38 -0.51 4.01 4.13 1x32A8 GLY 17 HA3 0.02 0.14 -0.22 -0.51 4.01 3.44 1x32A8 ALA 18 H 0.05 0.10 0.13 -0.55 8.40 8.13 1x32A8 ALA 18 HA 0.06 0.30 0.96 -0.75 4.34 4.92 1x32A8 ALA 18 HB3 0.10 0.04 0.14 -0.04 1.41 1.65 1x32A8 MET 19 H 0.09 0.16 0.12 -0.55 8.47 8.29 1x32A8 MET 19 HA 0.14 -0.20 0.57 -0.75 4.52 4.27 1x32A8 MET 19 HB2 0.06 -0.01 -0.48 -0.04 2.15 1.68 1x32A8 MET 19 HB3 0.05 0.12 -0.05 -0.04 2.03 2.11 1x32A8 MET 19 HG2 0.09 -0.13 -0.25 -0.04 2.63 2.29 1x32A8 MET 19 HG3 0.05 0.19 -0.44 -0.04 2.56 2.32 1x32A8 MET 19 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 1x32A8 GLU 20 H 0.07 0.08 -0.15 -0.55 8.60 8.05 1x32A8 GLU 20 HA -0.15 0.04 0.43 -0.75 4.29 3.86 1x32A8 GLU 20 HB2 0.12 0.36 0.06 -0.04 2.09 2.59 1x32A8 GLU 20 HB3 -0.07 -0.04 0.17 -0.04 1.99 2.02 1x32A8 GLU 20 HG2 0.05 -0.28 -0.67 -0.04 2.34 1.41 1x32A8 GLU 20 HG3 0.05 -0.05 -0.03 -0.04 2.34 2.27 1x32A8 TYR 21 H -0.28 0.01 0.40 -0.55 8.29 7.87 1x32A8 TYR 21 HA 0.04 -0.13 0.83 -0.75 4.56 4.55 1x32A8 TYR 21 HB2 -1.76 -0.00 0.14 -0.04 3.06 1.40 1x32A8 TYR 21 HB3 -1.63 -0.21 -0.20 -0.04 2.98 0.90 1x32A8 TYR 21 HD2 -0.32 0.07 -0.24 -0.04 7.15 6.62 1x32A8 TYR 21 HE2 0.16 0.02 -0.04 -0.04 6.85 6.95 1x32A8 LEU 22 H -0.48 -0.12 0.24 -0.55 8.37 7.45 1x32A8 LEU 22 HA -0.87 0.08 0.67 -0.75 4.35 3.48 1x32A8 LEU 22 HB2 -0.58 -0.15 0.01 -0.04 1.64 0.88 1x32A8 LEU 22 HB3 -0.49 0.08 -0.13 -0.04 1.64 1.06 1x32A8 LEU 22 HG -0.35 -0.10 0.08 -0.04 1.64 1.23 1x32A8 LEU 22 HD13 -0.60 -0.01 0.02 -0.04 0.93 0.30 1x32A8 LEU 22 HD23 -0.24 0.03 -0.03 -0.04 0.89 0.62 1x32A8 ILE 23 H -0.71 0.23 0.28 -0.55 8.25 7.50 1x32A8 ILE 23 HA -0.99 0.17 0.47 -0.75 4.18 3.07 1x32A8 ILE 23 HB -0.32 0.06 0.16 -0.04 1.89 1.75 1x32A8 ILE 23 HG12 0.01 -0.11 0.27 -0.04 1.49 1.62 1x32A8 ILE 23 HG13 0.19 0.02 0.24 -0.04 1.21 1.62 1x32A8 ILE 23 HG23 -0.10 -0.01 -0.01 -0.04 0.93 0.76 1x32A8 ILE 23 HD13 -0.15 0.09 0.15 -0.04 0.88 0.94 1x32A8 GLU 24 H -0.76 0.02 -0.63 -0.55 8.60 6.68 1x32A8 GLU 24 HA -0.27 0.04 0.31 -0.75 4.29 3.62 1x32A8 GLU 24 HB2 -0.35 -0.04 0.02 -0.04 2.09 1.68 1x32A8 GLU 24 HB3 -0.35 0.08 -0.08 -0.04 1.99 1.60 1x32A8 GLU 24 HG2 -0.12 0.04 0.07 -0.04 2.34 2.29 1x32A8 GLU 24 HG3 -0.15 0.03 0.05 -0.04 2.34 2.22 1x32A8 TRP 25 H -1.11 0.13 -0.88 -0.55 7.97 5.57 1x32A8 TRP 25 HA -0.03 0.17 0.47 -0.75 4.62 4.48 1x32A8 TRP 25 HB2 -0.04 -0.16 0.24 -0.04 3.23 3.24 1x32A8 TRP 25 HB3 0.02 0.31 0.27 -0.04 3.23 3.79 1x32A8 TRP 25 HD1 -0.02 -0.23 -0.18 -0.04 7.22 6.75 1x32A8 TRP 25 HE1 0.06 -0.20 -0.09 -0.04 10.20 9.94 1x32A8 TRP 25 HE3 0.03 0.02 -0.93 -0.04 7.59 6.68 1x32A8 TRP 25 HZ2 0.09 -0.27 -0.04 -0.04 7.44 7.18 1x32A8 TRP 25 HZ3 -0.01 -0.01 -0.52 -0.04 7.13 6.56 1x32A8 TRP 25 HH2 0.00 -0.28 -0.31 -0.04 7.19 6.56 1x32A8 LYS 26 H -0.03 0.26 -0.85 -0.55 8.42 7.24 1x32A8 LYS 26 HA 0.01 0.09 0.19 -0.75 4.32 3.85 1x32A8 LYS 26 HB2 0.03 0.08 -0.09 -0.04 1.87 1.85 1x32A8 LYS 26 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1x32A8 LYS 26 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1x32A8 LYS 26 HG3 0.02 0.05 -0.08 -0.04 1.46 1.40 1x32A8 LYS 26 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.60 1x32A8 LYS 26 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1x32A8 LYS 26 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1x32A8 LYS 26 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 1x32A8 ASP 27 H 0.20 0.09 -0.53 -0.55 8.40 7.61 1x32A8 ASP 27 HA 0.23 -0.15 0.16 -0.75 4.63 4.11 1x32A8 ASP 27 HB2 0.05 0.28 -0.00 -0.04 2.71 3.00 1x32A8 ASP 27 HB3 0.03 0.29 0.05 -0.04 2.70 3.02 1x32A8 GLY 28 H 0.17 0.60 -0.41 -0.55 8.43 8.23 1x32A8 GLY 28 HA2 -0.22 0.05 0.31 -0.51 4.01 3.64 1x32A8 GLY 28 HA3 -0.41 -0.03 0.29 -0.51 4.01 3.35 1x32A8 HIS 29 H -0.44 0.13 -0.31 -0.55 8.41 7.25 1x32A8 HIS 29 HA -0.31 0.20 0.80 -0.75 4.63 4.56 1x32A8 HIS 29 HB2 -0.74 -0.08 -0.02 -0.04 3.26 2.38 1x32A8 HIS 29 HB3 -0.64 0.03 -0.00 -0.04 3.20 2.55 1x32A8 HIS 29 HD2 -0.05 0.08 -0.13 -0.04 6.97 6.83 1x32A8 HIS 29 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1x32A8 SER 30 H -0.18 0.22 -0.11 -0.55 8.46 7.85 1x32A8 SER 30 HA -0.01 0.06 0.30 -0.75 4.49 4.09 1x32A8 SER 30 HB2 -0.44 -0.02 -0.26 -0.04 3.95 3.19 1x32A8 SER 30 HB3 0.02 0.10 -0.08 -0.04 3.93 3.93 1x32A8 PRO 31 HA 0.73 -0.13 0.42 -0.51 4.44 4.96 1x32A8 PRO 31 HB2 0.25 0.26 0.03 -0.04 2.28 2.78 1x32A8 PRO 31 HB3 0.22 -0.33 0.25 -0.04 2.02 2.11 1x32A8 PRO 31 HG2 0.14 0.19 -0.06 -0.04 2.03 2.26 1x32A8 PRO 31 HG3 0.13 -0.14 -0.33 -0.04 2.03 1.64 1x32A8 PRO 31 HD2 0.10 0.13 0.12 -0.04 3.68 3.99 1x32A8 PRO 31 HD3 0.21 -0.01 0.07 -0.04 3.65 3.88 1x32A8 SER 32 H 1.05 0.11 0.20 -0.55 8.46 9.27 1x32A8 SER 32 HA 0.38 0.19 0.89 -0.75 4.49 5.20 1x32A8 SER 32 HB2 0.39 0.38 -0.21 -0.04 3.95 4.47 1x32A8 SER 32 HB3 -0.11 -0.04 -0.06 -0.04 3.93 3.67 1x32A8 TRP 33 H 0.32 0.17 0.09 -0.55 7.97 8.00 1x32A8 TRP 33 HA 0.54 0.12 1.15 -0.75 4.62 5.69 1x32A8 TRP 33 HB2 -0.11 0.03 0.07 -0.04 3.23 3.18 1x32A8 TRP 33 HB3 -0.02 -0.03 0.24 -0.04 3.23 3.38 1x32A8 TRP 33 HD1 0.04 -0.11 -0.17 -0.04 7.22 6.93 1x32A8 TRP 33 HE1 0.03 0.23 -0.39 -0.04 10.20 10.03 1x32A8 TRP 33 HE3 -1.45 0.03 -0.03 -0.04 7.59 6.09 1x32A8 TRP 33 HZ2 0.01 0.21 0.05 -0.04 7.44 7.68 1x32A8 TRP 33 HZ3 -0.60 -0.00 -0.05 -0.04 7.13 6.43 1x32A8 TRP 33 HH2 -0.03 -0.02 -0.07 -0.04 7.19 7.04 1x32A8 VAL 34 H 0.48 0.25 -0.16 -0.55 8.24 8.26 1x32A8 VAL 34 HA 0.15 -0.05 0.53 -0.75 4.13 4.00 1x32A8 VAL 34 HB -0.17 -0.09 -0.55 -0.04 2.12 1.27 1x32A8 VAL 34 HG13 -0.20 0.06 -0.62 -0.04 0.97 0.17 1x32A8 VAL 34 HG23 -0.03 0.05 0.07 -0.04 0.95 1.00 1x32A8 PRO 35 HA 0.17 0.05 0.61 -0.51 4.44 4.76 1x32A8 PRO 35 HB2 0.08 0.18 -0.04 -0.04 2.28 2.46 1x32A8 PRO 35 HB3 0.07 0.01 -0.03 -0.04 2.02 2.04 1x32A8 PRO 35 HG2 0.06 0.22 0.19 -0.04 2.03 2.46 1x32A8 PRO 35 HG3 0.07 -0.16 0.10 -0.04 2.03 2.00 1x32A8 PRO 35 HD2 0.04 0.23 0.28 -0.04 3.68 4.20 1x32A8 PRO 35 HD3 0.08 -0.08 0.41 -0.04 3.65 4.03 1x32A8 SER 36 H 0.21 0.10 0.07 -0.55 8.46 8.29 1x32A8 SER 36 HA 0.19 0.01 0.39 -0.75 4.49 4.32 1x32A8 SER 36 HB2 0.10 -0.09 -0.12 -0.04 3.95 3.80 1x32A8 SER 36 HB3 0.12 0.58 0.32 -0.04 3.93 4.91 1x32A8 SER 37 H 0.12 0.64 -0.16 -0.55 8.46 8.52 1x32A8 SER 37 HA 0.34 0.12 0.75 -0.75 4.49 4.94 1x32A8 SER 37 HB2 0.20 -0.08 0.14 -0.04 3.95 4.17 1x32A8 SER 37 HB3 0.20 -0.03 0.00 -0.04 3.93 4.06 1x32A8 TYR 38 H -0.09 0.22 0.02 -0.55 8.29 7.88 1x32A8 TYR 38 HA -0.50 0.01 0.24 -0.75 4.56 3.56 1x32A8 TYR 38 HB2 -0.72 0.49 -0.00 -0.04 3.06 2.79 1x32A8 TYR 38 HB3 -0.21 -0.16 -0.19 -0.04 2.98 2.37 1x32A8 TYR 38 HD2 -0.20 0.18 -0.23 -0.04 7.15 6.86 1x32A8 TYR 38 HE2 -0.10 0.05 -0.07 -0.04 6.85 6.68 1x32A8 ILE 39 H -0.82 0.18 -0.16 -0.55 8.25 6.90 1x32A8 ILE 39 HA 0.24 0.09 0.13 -0.75 4.18 3.88 1x32A8 ILE 39 HB 0.02 0.21 -0.19 -0.04 1.89 1.90 1x32A8 ILE 39 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 1x32A8 ILE 39 HG13 -0.02 -0.30 0.06 -0.04 1.21 0.91 1x32A8 ILE 39 HG23 -0.05 -0.13 -0.43 -0.04 0.93 0.29 1x32A8 ILE 39 HD13 0.02 0.05 -0.27 -0.04 0.88 0.64 1x32A8 ALA 40 H -0.22 0.20 0.02 -0.55 8.40 7.85 1x32A8 ALA 40 HA -0.16 0.04 0.49 -0.75 4.34 3.96 1x32A8 ALA 40 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1x32A8 ALA 41 H -0.04 0.15 0.42 -0.55 8.40 8.38 1x32A8 ALA 41 HA -0.00 0.10 0.39 -0.75 4.34 4.07 1x32A8 ALA 41 HB3 0.01 0.06 -0.06 -0.04 1.41 1.37 1x32A8 ASP 42 H -0.01 0.33 0.29 -0.55 8.40 8.47 1x32A8 ASP 42 HA 0.02 -0.02 0.37 -0.75 4.63 4.24 1x32A8 ASP 42 HB2 0.00 0.31 0.37 -0.04 2.71 3.35 1x32A8 ASP 42 HB3 0.02 -0.09 0.24 -0.04 2.70 2.82 1x32A8 VAL 43 H -0.00 0.03 -0.08 -0.55 8.24 7.63 1x32A8 VAL 43 HA 0.00 0.25 0.87 -0.75 4.13 4.50 1x32A8 VAL 43 HB -0.01 0.03 0.12 -0.04 2.12 2.22 1x32A8 VAL 43 HG13 -0.00 0.04 -0.22 -0.04 0.97 0.75 1x32A8 VAL 43 HG23 -0.01 -0.03 -0.13 -0.04 0.95 0.73 1x32A8 VAL 44 H 0.00 0.02 0.09 -0.55 8.24 7.80 1x32A8 VAL 44 HA 0.00 0.20 0.61 -0.75 4.13 4.19 1x32A8 VAL 44 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 1x32A8 VAL 44 HG13 -0.01 -0.00 0.15 -0.04 0.97 1.07 1x32A8 VAL 44 HG23 -0.03 0.05 -0.32 -0.04 0.95 0.62 1x32A8 SER 45 H 0.01 0.16 0.15 -0.55 8.46 8.24 1x32A8 SER 45 HA 0.03 0.11 0.90 -0.75 4.49 4.77 1x32A8 SER 45 HB2 0.04 0.07 0.04 -0.04 3.95 4.05 1x32A8 SER 45 HB3 0.03 -0.00 0.09 -0.04 3.93 4.01 1x32A8 GLU 46 H -0.00 0.12 -0.28 -0.55 8.60 7.89 1x32A8 GLU 46 HA -0.01 -0.12 0.53 -0.75 4.29 3.94 1x32A8 GLU 46 HB2 0.05 0.25 0.01 -0.04 2.09 2.35 1x32A8 GLU 46 HB3 0.01 -0.06 -0.13 -0.04 1.99 1.76 1x32A8 GLU 46 HG2 -0.04 0.05 -0.15 -0.04 2.34 2.16 1x32A8 GLU 46 HG3 0.11 -0.06 0.10 -0.04 2.34 2.45 1x32A8 TYR 47 H -0.23 0.08 0.11 -0.55 8.29 7.71 1x32A8 TYR 47 HA -0.10 0.07 0.31 -0.75 4.56 4.08 1x32A8 TYR 47 HB2 -0.42 -0.01 -0.10 -0.04 3.06 2.50 1x32A8 TYR 47 HB3 -0.78 0.03 0.01 -0.04 2.98 2.20 1x32A8 TYR 47 HD2 0.00 -0.05 -0.08 -0.04 7.15 6.97 1x32A8 TYR 47 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81